1 argument 1 = nwxc_mx_nwdft_1kr.nw 2All connections between all procs tested: SUCCESS 3 4 5 6============================== echo of input deck ============================== 7# $Id: nwxc_nwdft_1kr.nw 25441 2014-04-04 04:43:37Z d3y133 $ 8echo 9start nwxc_dat 10 11geometry 12 Kr 0.0 0.0 0.0 13end 14 15# Basis set by N Godbout, DR Salahub, J Andzelm, E Wimmer, 16# Can J Chem 70, 560 (1992), DOI: 10.1139/v92-079. 17basis 18Kr S 19 121095.8700000 -0.0017062 20 18179.4990000 -0.0130372 21 4135.0244000 -0.0649915 22 1166.5606000 -0.2236678 23 379.5258400 -0.4665839 24 130.8760500 -0.3715006 25Kr S 26 253.4819300 0.1097265 27 30.0462320 -0.6301801 28 12.5257890 -0.4442448 29Kr S 30 23.2690980 -0.2343607 31 3.8678875 0.7351894 32 1.6436802 0.3983798 33Kr S 34 2.7904565 0.2305767 35 0.4676485 -0.7249465 36Kr S 37 0.1750899 1.0000000 38Kr P 39 1659.8844000 -0.0083195 40 392.5200600 -0.0633941 41 124.8949600 -0.2500195 42 45.4285890 -0.5049266 43 17.0162090 -0.3497957 44Kr P 45 9.3987393 -0.3290142 46 3.8150619 -0.5438178 47 1.5717667 -0.2324568 48Kr P 49 0.8101745 0.3373338 50 0.3064747 0.5352931 51Kr P 52 0.1093540 1.0000000 53Kr D 54 67.8193990 0.0580719 55 19.0035410 0.2812775 56 6.1890315 0.5301052 57 1.9192995 0.4008533 58Kr D 59 0.4020000 1.0000000 60end 61 62# LDA exchange 63 64set "dft:weight derivatives" T 65set "dft:pstat" T 66dft 67 vectors input atomic 68 xc new maxima slater 69end 70task dft energy 71 72# GGA exchange 73 74dft 75 vectors input atomic 76 xc new maxima becke86b 77end 78task dft energy 79 80dft 81 vectors input atomic 82 xc new maxima becke88 83end 84task dft energy 85 86dft 87 vectors input atomic 88 xc new maxima xbecke97 89end 90task dft energy 91 92dft 93 vectors input atomic 94 xc new maxima xbecke97-1 95end 96task dft energy 97 98#dft 99# vectors input atomic 100# xc new maxima xbecke97-2 101#end 102#task dft energy 103 104#dft 105# vectors input atomic 106# xc new maxima xbecke97-3 107#end 108#task dft energy 109 110#dft 111# vectors input atomic 112# xc new maxima xbecke97-d 113#end 114#task dft energy 115 116#dft 117# vectors input atomic 118# xc new maxima xbecke97gga1 119#end 120#task dft energy 121 122#dft 123# vectors input atomic 124# xc new maxima xbecke98 125#end 126#task dft energy 127 128dft 129 vectors input atomic 130 xc new maxima mpw91 131end 132task dft energy 133 134dft 135 vectors input atomic 136 xc new maxima optx 137end 138task dft energy 139 140dft 141 vectors input atomic 142 xc new maxima xperdew91 143end 144task dft energy 145 146dft 147 vectors input atomic 148 xc new maxima xpw6b95 149end 150task dft energy 151 152dft 153 vectors input atomic 154 xc new maxima xpwb6k 155end 156task dft energy 157 158dft 159 direct 160 vectors input atomic 161 xc new maxima xbnl07 162# cam 0.5 cam_alpha 0.0 cam_beta 1.0 163end 164task dft energy 165 166dft 167 direct 168 vectors input atomic 169 xc new maxima xcamb88 170# cam 0.33 cam_alpha 0.19 cam_beta 0.46 171end 172task dft energy 173 174dft 175 direct 176 vectors input atomic 177 xc new maxima xcamlsd 178# cam 0.3 cam_alpha 0.5 cam_beta 0.5 179end 180task dft energy 181 182#set dft:cam_exch F 183set dft:direct F 184#unset int:cando_txs 185 186dft 187 vectors input atomic 188 xc new maxima xft97 189end 190task dft energy 191 192dft 193 vectors input atomic 194 xc new maxima gill96 195end 196task dft energy 197 198dft 199 vectors input atomic 200 xc new maxima xpbe96 201end 202task dft energy 203 204dft 205 vectors input atomic 206 xc new maxima xsogga 207end 208task dft energy 209 210dft 211 vectors input atomic 212 xc new maxima xsogga11 213end 214task dft energy 215 216dft 217 vectors input atomic 218 xc new maxima xsogga11-x 219end 220task dft energy 221 222dft 223 vectors input atomic 224 xc new maxima xrevpbe 225end 226task dft energy 227 228dft 229 vectors input atomic 230 xc new maxima xrpbe 231end 232task dft energy 233 234dft 235 vectors input atomic 236 xc new maxima xpkzb99 237end 238task dft energy 239 240dft 241 vectors input atomic 242 xc new maxima xtpss03 243end 244task dft energy 245 246dft 247 vectors input atomic 248 xc new maxima xm05 249end 250task dft energy 251 252dft 253 vectors input atomic 254 xc new maxima xm05-2x 255end 256task dft energy 257 258dft 259 vectors input atomic 260 xc new maxima xm06 261end 262task dft energy 263 264dft 265 vectors input atomic 266 xc new maxima xm06-l 267end 268task dft energy 269 270dft 271 vectors input atomic 272 xc new maxima xm06-2x 273end 274task dft energy 275 276dft 277 vectors input atomic 278 xc new maxima xm06-hf 279end 280task dft energy 281 282dft 283 vectors input atomic 284 xc new maxima xm08-hx 285end 286task dft energy 287 288dft 289 vectors input atomic 290 xc new maxima xm08-so 291end 292task dft energy 293 294dft 295 vectors input atomic 296 xc new maxima xm11-l 297end 298task dft energy 299 300dft 301 direct 302 vectors input atomic 303 xc new maxima xm11 304end 305task dft energy 306 307dft 308 direct 309 vectors input atomic 310 xc new maxima xwpbe 1.00 hfexch 1.00 311# cam 0.3 cam_alpha 0.00 cam_beta 1.00 312end 313task dft energy 314 315#set dft:cam_exch F 316set dft:direct F 317#unset int:cando_txs 318 319# meta-GGA exchange 320 321dft 322 vectors input atomic 323 xc new maxima xvs98 324end 325task dft energy 326 327# Hartree-Fock exchange + VNW_X correlation 328 329dft 330 vectors input atomic 331 xc new maxima hfexch vwn_1 332end 333task dft energy 334 335dft 336 vectors input atomic 337 xc new maxima hfexch vwn_1_rpa 338end 339task dft energy 340 341dft 342 vectors input atomic 343 xc new maxima hfexch vwn_2 344end 345task dft energy 346 347dft 348 vectors input atomic 349 xc new maxima hfexch vwn_3 350end 351task dft energy 352 353dft 354 vectors input atomic 355 xc new maxima hfexch vwn_4 356end 357task dft energy 358 359dft 360 vectors input atomic 361 xc new maxima hfexch vwn_5 362end 363task dft energy 364 365# Hartree-Fock exchange + LDA(PW91) correlation 366 367dft 368 vectors input atomic 369 xc new maxima hfexch pw91lda 370end 371task dft energy 372 373# Hartree-Fock exchange + GGA correlation 374 375dft 376 vectors input atomic 377 xc new maxima hfexch cbecke97 378end 379task dft energy 380 381dft 382 vectors input atomic 383 xc new maxima hfexch cbecke97-1 384end 385task dft energy 386 387#dft 388# vectors input atomic 389# xc new maxima hfexch cbecke97-2 390#end 391#task dft energy 392 393#dft 394# vectors input atomic 395# xc new maxima hfexch cbecke97-3 396#end 397#task dft energy 398 399#dft 400# vectors input atomic 401# xc new maxima hfexch cbecke97-d 402#end 403#task dft energy 404 405#dft 406# vectors input atomic 407# xc new maxima hfexch cbecke97gga1 408#end 409#task dft energy 410 411#dft 412# vectors input atomic 413# xc new maxima hfexch cbecke98 414#end 415#task dft energy 416 417dft 418 vectors input atomic 419 xc new maxima hfexch lyp 420end 421task dft energy 422 423dft 424 vectors input atomic 425 xc new maxima hfexch perdew81 426end 427task dft energy 428 429dft 430 vectors input atomic 431 xc new maxima hfexch perdew86 432end 433task dft energy 434 435dft 436 vectors input atomic 437 xc new maxima hfexch perdew91 438end 439task dft energy 440 441dft 442 vectors input atomic 443 xc new maxima hfexch op 444end 445task dft energy 446 447dft 448 vectors input atomic 449 xc new maxima hfexch optc 450end 451task dft energy 452 453#dft 454# vectors input atomic 455# xc new maxima hfexch cft97 456#end 457#task dft energy 458 459dft 460 vectors input atomic 461 xc new maxima hfexch cpbe96 462end 463task dft energy 464 465dft 466 vectors input atomic 467 xc new maxima hfexch cpkzb99 468end 469task dft energy 470 471dft 472 vectors input atomic 473 xc new maxima hfexch csogga11 474end 475task dft energy 476 477dft 478 vectors input atomic 479 xc new maxima hfexch csogga11-x 480end 481task dft energy 482 483dft 484 vectors input atomic 485 xc new maxima hfexch ctpss03 486end 487task dft energy 488 489dft 490 vectors input atomic 491 xc new maxima hfexch cm05 492end 493task dft energy 494 495dft 496 vectors input atomic 497 xc new maxima hfexch cm05-2x 498end 499task dft energy 500 501dft 502 vectors input atomic 503 xc new maxima hfexch cm06 504end 505task dft energy 506 507dft 508 vectors input atomic 509 xc new maxima hfexch cm06-l 510end 511task dft energy 512 513dft 514 vectors input atomic 515 xc new maxima hfexch cm06-2x 516end 517task dft energy 518 519dft 520 vectors input atomic 521 xc new maxima hfexch cm06-hf 522end 523task dft energy 524 525dft 526 vectors input atomic 527 xc new maxima hfexch cm08-hx 528end 529task dft energy 530 531dft 532 vectors input atomic 533 xc new maxima hfexch cm08-so 534end 535task dft energy 536 537dft 538 vectors input atomic 539 xc new maxima hfexch cm11 540end 541task dft energy 542 543dft 544 vectors input atomic 545 xc new maxima hfexch cm11-l 546end 547task dft energy 548 549# Hartree-Fock exchange + meta-GGA correlation 550 551dft 552 vectors input atomic 553 xc new maxima hfexch bc95 554end 555task dft energy 556 557dft 558 vectors input atomic 559 xc new maxima hfexch cpw6b95 560end 561task dft energy 562 563dft 564 vectors input atomic 565 xc new maxima hfexch cpwb6k 566end 567task dft energy 568 569dft 570 vectors input atomic 571 xc new maxima hfexch cvs98 572end 573task dft energy 574 575# GGA exchange + GGA correlation 576 577# GGA exchange-correlation 578 579dft 580 vectors input atomic 581 xc new maxima acm 582end 583task dft energy 584 585dft 586 vectors input atomic 587 xc new maxima b1b95 588end 589task dft energy 590 591dft 592 vectors input atomic 593 xc new maxima b2plyp 594end 595task dft energy 596 597dft 598 vectors input atomic 599 xc new maxima b3lyp 600end 601task dft energy 602 603dft 604 vectors input atomic 605 xc new maxima b3p86 606end 607task dft energy 608 609dft 610 vectors input atomic 611 xc new maxima b3pw91 612end 613task dft energy 614 615dft 616 vectors input atomic 617 xc new maxima becke97 618end 619task dft energy 620 621dft 622 vectors input atomic 623 xc new maxima becke97-1 624end 625task dft energy 626 627dft 628 vectors input atomic 629 xc new maxima becke97-2 630end 631task dft energy 632 633dft 634 vectors input atomic 635 xc new maxima becke97-3 636end 637task dft energy 638 639dft 640 vectors input atomic 641 xc new maxima becke97-d 642end 643task dft energy 644 645dft 646 vectors input atomic 647 xc new maxima becke97gga1 648end 649task dft energy 650 651dft 652 vectors input atomic 653 xc new maxima becke98 654end 655task dft energy 656 657dft 658 vectors input atomic 659 xc new maxima bb1k 660end 661task dft energy 662 663dft 664 vectors input atomic 665 xc new maxima beckehandh 666end 667task dft energy 668 669dft 670 vectors input atomic 671 xc new maxima bhlyp 672end 673task dft energy 674 675dft 676 vectors input atomic 677 xc new maxima bop 678end 679task dft energy 680 681dft 682 vectors input atomic 683 xc new maxima mpw1k 684end 685task dft energy 686 687dft 688 vectors input atomic 689 xc new maxima mpw1b95 690end 691task dft energy 692 693dft 694 vectors input atomic 695 xc new maxima mpwb1k 696end 697task dft energy 698 699dft 700 vectors input atomic 701 xc new maxima optx optc 702end 703task dft energy 704 705dft 706 vectors input atomic 707 xc new maxima pbe96 708end 709task dft energy 710 711dft 712 vectors input atomic 713 xc new maxima revpbe 714end 715task dft energy 716 717dft 718 vectors input atomic 719 xc new maxima rpbe 720end 721task dft energy 722 723dft 724 vectors input atomic 725 xc new maxima pbeop 726end 727task dft energy 728 729dft 730 vectors input atomic 731 xc new maxima pw6b95 732end 733task dft energy 734 735dft 736 vectors input atomic 737 xc new maxima pwb6k 738end 739task dft energy 740 741dft 742 vectors input atomic 743 xc new maxima dldf 744end 745task dft energy 746 747#dft 748# vectors input atomic 749# xc new maxima ft97 750#end 751#task dft energy 752 753dft 754 vectors input atomic 755 xc new maxima hcth 756end 757task dft energy 758 759dft 760 vectors input atomic 761 xc new maxima hcth120 762end 763task dft energy 764 765dft 766 vectors input atomic 767 xc new maxima hcth147 768end 769task dft energy 770 771dft 772 vectors input atomic 773 xc new maxima hcth407 774end 775task dft energy 776 777dft 778 vectors input atomic 779 xc new maxima hcth407p 780end 781task dft energy 782 783dft 784 vectors input atomic 785 xc new maxima hcthp14 786end 787task dft energy 788 789dft 790 vectors input atomic 791 xc new maxima pkzb99 792end 793task dft energy 794 795dft 796 vectors input atomic 797 xc new maxima tpss03 798end 799task dft energy 800 801dft 802 vectors input atomic 803 xc new maxima xctpssh 804end 805task dft energy 806 807dft 808 vectors input atomic 809 xc new maxima kt1 810end 811task dft energy 812 813dft 814 vectors input atomic 815 xc new maxima kt2 816end 817task dft energy 818 819dft 820 vectors input atomic 821 xc new maxima m05 822end 823task dft energy 824 825dft 826 vectors input atomic 827 xc new maxima m05-2x 828end 829task dft energy 830 831dft 832 vectors input atomic 833 xc new maxima m06 834end 835task dft energy 836 837dft 838 vectors input atomic 839 xc new maxima m06-l 840end 841task dft energy 842 843dft 844 vectors input atomic 845 xc new maxima m06-2x 846end 847task dft energy 848 849dft 850 vectors input atomic 851 xc new maxima m06-hf 852end 853task dft energy 854 855dft 856 vectors input atomic 857 xc new maxima m08-hx 858end 859task dft energy 860 861dft 862 vectors input atomic 863 xc new maxima m08-so 864end 865task dft energy 866 867dft 868 vectors input atomic 869 xc new maxima m11-l 870end 871task dft energy 872 873dft 874 direct 875 vectors input atomic 876 xc new maxima m11 877end 878task dft energy 879 880#set dft:cam_exch F 881set dft:direct F 882#unset int:cando_txs 883 884dft 885 vectors input atomic 886 xc new maxima s12g 887end 888task dft energy 889 890dft 891 vectors input atomic 892 xc new maxima s12h 893end 894task dft energy 895 896dft 897 vectors input atomic 898 xc new maxima sogga 899end 900task dft energy 901 902dft 903 vectors input atomic 904 xc new maxima sogga11 905end 906task dft energy 907 908dft 909 vectors input atomic 910 xc new maxima sogga11-x 911end 912task dft energy 913 914dft 915 vectors input atomic 916 xc new maxima ssb-d 917end 918task dft energy 919 920dft 921 direct 922 vectors input atomic 923 xc new maxima hse03 924end 925task dft energy 926 927dft 928 direct 929 vectors input atomic 930 xc new maxima cam-s12g 931end 932task dft energy 933 934dft 935 direct 936 vectors input atomic 937 xc new maxima cam-s12h 938end 939task dft energy 940 941#set dft:cam_exch F 942set dft:direct F 943#unset int:cando_txs 944================================================================================ 945 946 947 948 949 950 951 Northwest Computational Chemistry Package (NWChem) 6.3 952 ------------------------------------------------------ 953 954 955 Environmental Molecular Sciences Laboratory 956 Pacific Northwest National Laboratory 957 Richland, WA 99352 958 959 Copyright (c) 1994-2013 960 Pacific Northwest National Laboratory 961 Battelle Memorial Institute 962 963 NWChem is an open-source computational chemistry package 964 distributed under the terms of the 965 Educational Community License (ECL) 2.0 966 A copy of the license is included with this distribution 967 in the LICENSE.TXT file 968 969 ACKNOWLEDGMENT 970 -------------- 971 972 This software and its documentation were developed at the 973 EMSL at Pacific Northwest National Laboratory, a multiprogram 974 national laboratory, operated for the U.S. Department of Energy 975 by Battelle under Contract Number DE-AC05-76RL01830. Support 976 for this work was provided by the Department of Energy Office 977 of Biological and Environmental Research, Office of Basic 978 Energy Sciences, and the Office of Advanced Scientific Computing. 979 980 981 Job information 982 --------------- 983 984 hostname = arcen 985 program = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/../bin/LINUX64/nwchem 986 date = Thu May 21 17:50:06 2015 987 988 compiled = Thu_May_21_17:06:25_2015 989 source = /home/d3y133/nwchem-dev/nwchem-trunk-multivar 990 nwchem branch = Development 991 nwchem revision = 23985 992 ga revision = 10292 993 input = nwxc_mx_nwdft_1kr.nw 994 prefix = nwxc_dat. 995 data base = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.db 996 status = startup 997 nproc = 4 998 time left = -1s 999 1000 1001 1002 Memory information 1003 ------------------ 1004 1005 heap = 13107201 doubles = 100.0 Mbytes 1006 stack = 13107201 doubles = 100.0 Mbytes 1007 global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) 1008 total = 52428802 doubles = 400.0 Mbytes 1009 verify = yes 1010 hardfail = no 1011 1012 1013 Directory information 1014 --------------------- 1015 1016 0 permanent = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir 1017 0 scratch = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir 1018 1019 1020 1021 1022 NWChem Input Module 1023 ------------------- 1024 1025 1026 1027 Scaling coordinates for geometry "geometry" by 1.889725989 1028 (inverse scale = 0.529177249) 1029 1030 1031 1032 Geometry "geometry" -> "" 1033 ------------------------- 1034 1035 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 1036 1037 No. Tag Charge X Y Z 1038 ---- ---------------- ---------- -------------- -------------- -------------- 1039 1 Kr 36.0000 0.00000000 0.00000000 0.00000000 1040 1041 Atomic Mass 1042 ----------- 1043 1044 Kr 83.912000 1045 1046 1047 Effective nuclear repulsion energy (a.u.) 0.0000000000 1048 1049 Nuclear Dipole moment (a.u.) 1050 ---------------------------- 1051 X Y Z 1052 ---------------- ---------------- ---------------- 1053 0.0000000000 0.0000000000 0.0000000000 1054 1055 1056 XYZ format geometry 1057 ------------------- 1058 1 1059 geometry 1060 Kr 0.00000000 0.00000000 0.00000000 1061 1062 library name resolved from: environment 1063 library file name is: < 1064 /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/../src/basis/libraries/> 1065 1066 Basis "ao basis" -> "" (cartesian) 1067 ----- 1068 Kr (Krypton) 1069 ------------ 1070 Exponent Coefficients 1071 -------------- --------------------------------------------------------- 1072 1 S 1.21095870E+05 -0.001706 1073 1 S 1.81794990E+04 -0.013037 1074 1 S 4.13502440E+03 -0.064991 1075 1 S 1.16656060E+03 -0.223668 1076 1 S 3.79525840E+02 -0.466584 1077 1 S 1.30876050E+02 -0.371501 1078 1079 2 S 2.53481930E+02 0.109726 1080 2 S 3.00462320E+01 -0.630180 1081 2 S 1.25257890E+01 -0.444245 1082 1083 3 S 2.32690980E+01 -0.234361 1084 3 S 3.86788750E+00 0.735189 1085 3 S 1.64368020E+00 0.398380 1086 1087 4 S 2.79045650E+00 0.230577 1088 4 S 4.67648500E-01 -0.724946 1089 1090 5 S 1.75089900E-01 1.000000 1091 1092 6 P 1.65988440E+03 -0.008319 1093 6 P 3.92520060E+02 -0.063394 1094 6 P 1.24894960E+02 -0.250020 1095 6 P 4.54285890E+01 -0.504927 1096 6 P 1.70162090E+01 -0.349796 1097 1098 7 P 9.39873930E+00 -0.329014 1099 7 P 3.81506190E+00 -0.543818 1100 7 P 1.57176670E+00 -0.232457 1101 1102 8 P 8.10174500E-01 0.337334 1103 8 P 3.06474700E-01 0.535293 1104 1105 9 P 1.09354000E-01 1.000000 1106 1107 10 D 6.78193990E+01 0.058072 1108 10 D 1.90035410E+01 0.281278 1109 10 D 6.18903150E+00 0.530105 1110 10 D 1.91929950E+00 0.400853 1111 1112 11 D 4.02000000E-01 1.000000 1113 1114 1115 1116 Summary of "ao basis" -> "" (cartesian) 1117 ------------------------------------------------------------------------------ 1118 Tag Description Shells Functions and Types 1119 ---------------- ------------------------------ ------ --------------------- 1120 Kr user specified 11 29 5s4p2d 1121 1122 1123 1124 NWChem DFT Module 1125 ----------------- 1126 1127 1128 1129 1130 Summary of "ao basis" -> "ao basis" (cartesian) 1131 ------------------------------------------------------------------------------ 1132 Tag Description Shells Functions and Types 1133 ---------------- ------------------------------ ------ --------------------- 1134 Kr user specified 11 29 5s4p2d 1135 1136 1137 Caching 1-el integrals 1138 1139 General Information 1140 ------------------- 1141 SCF calculation type: DFT 1142 Wavefunction type: closed shell. 1143 No. of atoms : 1 1144 No. of electrons : 36 1145 Alpha electrons : 18 1146 Beta electrons : 18 1147 Charge : 0 1148 Spin multiplicity: 1 1149 Use of symmetry is: off; symmetry adaption is: off 1150 Maximum number of iterations: 30 1151 AO basis - number of functions: 29 1152 number of shells: 11 1153 Convergence on energy requested: 1.00D-06 1154 Convergence on density requested: 1.00D-05 1155 Convergence on gradient requested: 5.00D-04 1156 1157 XC Information 1158 -------------- 1159 Slater Exchange Functional 1.000 local 1160 VWN V Correlation Functional 1.000 local 1161 1162 Grid Information 1163 ---------------- 1164 Grid used for XC integration: medium 1165 Radial quadrature: Mura-Knowles 1166 Angular quadrature: Lebedev. 1167 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 1168 --- ---------- --------- --------- --------- 1169 Kr 1.15 112 5.0 590 1170 Grid pruning is: on 1171 Number of quadrature shells: 112 1172 Spatial weights used: Erf1 1173 1174 Convergence Information 1175 ----------------------- 1176 Convergence aids based upon iterative change in 1177 total energy or number of iterations. 1178 Levelshifting, if invoked, occurs when the 1179 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 1180 DIIS, if invoked, will attempt to extrapolate 1181 using up to (NFOCK): 10 stored Fock matrices. 1182 1183 Damping( 0%) Levelshifting(0.5) DIIS 1184 --------------- ------------------- --------------- 1185 dE on: start ASAP start 1186 dE off: 2 iters 30 iters 30 iters 1187 1188 1189 Screening Tolerance Information 1190 ------------------------------- 1191 Density screening/tol_rho: 1.00D-10 1192 AO Gaussian exp screening on grid/accAOfunc: 14 1193 CD Gaussian exp screening on grid/accCDfunc: 20 1194 XC Gaussian exp screening on grid/accXCfunc: 20 1195 Schwarz screening/accCoul: 1.00D-08 1196 1197 ================================== 1198 === Current Density Functional === 1199 ================================== 1200 1201 1.00000000 Slater Exchange (JC Slater, Phys.Rev. 81, 385 (1951) doi:10.1103/PhysRev.81.385) 1202 1203 Superposition of Atomic Density Guess 1204 ------------------------------------- 1205 1206 Sum of atomic energies: -2751.43658543 1207 1208 Non-variational initial energy 1209 ------------------------------ 1210 1211 Total energy = -2751.436585 1212 1-e energy = -3827.731820 1213 2-e energy = 1076.295235 1214 HOMO = -0.525439 1215 LUMO = 0.441898 1216 1217 Time after variat. SCF: 0.2 1218 Time prior to 1st pass: 0.2 1219 1220 #quartets = 2.211D+03 #integrals = 1.726D+04 #direct = 0.0% #cached =100.0% 1221 1222 1223 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 1224 Record size in doubles = 65536 No. of integs per rec = 43688 1225 Max. records in memory = 2 Max. records in file = 47499998 1226 No. of bits per label = 8 No. of bits per value = 64 1227 1228 1229File balance: exchanges= 0 moved= 0 time= 0.0 1230 1231 1232 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 1233 Record size in doubles = 12289 No. of grid_pts per rec = 3070 1234 Max. records in memory = 7 Max. recs in file = 253312716 1235 1236 1237 Memory utilization after 1st SCF pass: 1238 Heap Space remaining (MW): 12.89 12885716 1239 Stack Space remaining (MW): 13.11 13106953 1240 1241 convergence iter energy DeltaE RMS-Dens Diis-err time 1242 ---------------- ----- ----------------- --------- --------- --------- ------ 1243 d= 0,ls=0.0,diis 1 -2746.2923917557 -2.75D+03 1.24D-02 3.04D+00 0.3 1244 d= 0,ls=0.0,diis 2 -2746.3020627810 -9.67D-03 4.52D-03 7.42D-03 0.3 1245 d= 0,ls=0.0,diis 3 -2746.3022507757 -1.88D-04 2.53D-03 2.46D-03 0.3 1246 d= 0,ls=0.0,diis 4 -2746.3025567675 -3.06D-04 4.01D-04 6.00D-05 0.3 1247 d= 0,ls=0.0,diis 5 -2746.3025669413 -1.02D-05 3.06D-06 2.67D-09 0.3 1248 d= 0,ls=0.0,diis 6 -2746.3025669418 -5.33D-10 3.75D-08 6.25D-13 0.3 1249 1250 1251 Total DFT energy = -2746.302566941818 1252 One electron energy = -3826.298668273771 1253 Coulomb energy = 1168.358346249599 1254 Exchange-Corr. energy = -88.362244917646 1255 Nuclear repulsion energy = 0.000000000000 1256 1257 Numeric. integr. density = 35.999999985681 1258 1259 Total iterative time = 0.2s 1260 1261 1262 1263 DFT Final Molecular Orbital Analysis 1264 ------------------------------------ 1265 1266 Vector 8 Occ=2.000000D+00 E=-7.061680D+00 1267 MO Center= 2.4D-16, -1.4D-16, 3.0D-17, r^2= 9.8D-02 1268 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1269 ----- ------------ --------------- ----- ------------ --------------- 1270 9 0.843739 1 Kr px 11 0.678219 1 Kr pz 1271 6 -0.348486 1 Kr px 8 -0.280122 1 Kr pz 1272 1273 Vector 9 Occ=2.000000D+00 E=-7.061680D+00 1274 MO Center= -1.6D-16, -8.1D-17, -7.8D-17, r^2= 9.8D-02 1275 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1276 ----- ------------ --------------- ----- ------------ --------------- 1277 11 0.851052 1 Kr pz 9 -0.677319 1 Kr px 1278 8 -0.351506 1 Kr pz 6 0.279750 1 Kr px 1279 1280 Vector 10 Occ=2.000000D+00 E=-3.035320D+00 1281 MO Center= -3.7D-17, 1.8D-16, 3.1D-16, r^2= 1.1D-01 1282 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1283 ----- ------------ --------------- ----- ------------ --------------- 1284 22 1.305568 1 Kr dyz 20 -0.845517 1 Kr dxz 1285 19 -0.505937 1 Kr dxy 18 -0.288223 1 Kr dxx 1286 23 0.237231 1 Kr dzz 1287 1288 Vector 11 Occ=2.000000D+00 E=-3.035320D+00 1289 MO Center= 2.3D-16, 1.6D-16, 1.3D-16, r^2= 1.1D-01 1290 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1291 ----- ------------ --------------- ----- ------------ --------------- 1292 20 1.330541 1 Kr dxz 22 1.035552 1 Kr dyz 1293 19 0.180709 1 Kr dxy 18 0.165580 1 Kr dxx 1294 1295 Vector 12 Occ=2.000000D+00 E=-3.035320D+00 1296 MO Center= 3.2D-16, -1.2D-17, 7.9D-17, r^2= 1.1D-01 1297 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1298 ----- ------------ --------------- ----- ------------ --------------- 1299 19 1.488220 1 Kr dxy 20 -0.600403 1 Kr dxz 1300 22 0.384279 1 Kr dyz 18 0.274226 1 Kr dxx 1301 23 -0.188905 1 Kr dzz 1302 1303 Vector 13 Occ=2.000000D+00 E=-3.035320D+00 1304 MO Center= 1.5D-16, 1.1D-16, 1.3D-17, r^2= 1.1D-01 1305 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1306 ----- ------------ --------------- ----- ------------ --------------- 1307 18 0.889039 1 Kr dxx 19 -0.628503 1 Kr dxy 1308 21 -0.583207 1 Kr dyy 20 -0.327768 1 Kr dxz 1309 23 -0.305832 1 Kr dzz 1310 1311 Vector 14 Occ=2.000000D+00 E=-3.035320D+00 1312 MO Center= -1.2D-17, 1.3D-16, 2.8D-16, r^2= 1.1D-01 1313 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1314 ----- ------------ --------------- ----- ------------ --------------- 1315 23 0.892772 1 Kr dzz 21 -0.791051 1 Kr dyy 1316 19 0.246657 1 Kr dxy 22 -0.161282 1 Kr dyz 1317 1318 Vector 15 Occ=2.000000D+00 E=-7.710008D-01 1319 MO Center= 2.0D-14, 2.0D-14, 1.7D-14, r^2= 8.2D-01 1320 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1321 ----- ------------ --------------- ----- ------------ --------------- 1322 4 0.672655 1 Kr s 3 0.494579 1 Kr s 1323 5 -0.464148 1 Kr s 2 0.175261 1 Kr s 1324 1325 Vector 16 Occ=2.000000D+00 E=-2.984218D-01 1326 MO Center= -2.6D-15, 9.5D-15, 1.0D-14, r^2= 1.3D+00 1327 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1328 ----- ------------ --------------- ----- ------------ --------------- 1329 12 0.844424 1 Kr px 9 0.398235 1 Kr px 1330 15 0.275646 1 Kr px 14 -0.203419 1 Kr pz 1331 1332 Vector 17 Occ=2.000000D+00 E=-2.984218D-01 1333 MO Center= 3.9D-15, -3.1D-15, -7.6D-15, r^2= 1.3D+00 1334 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1335 ----- ------------ --------------- ----- ------------ --------------- 1336 14 0.679792 1 Kr pz 13 0.507376 1 Kr py 1337 11 0.320594 1 Kr pz 10 0.239281 1 Kr py 1338 17 0.221905 1 Kr pz 12 0.193015 1 Kr px 1339 16 0.165623 1 Kr py 1340 1341 Vector 18 Occ=2.000000D+00 E=-2.984218D-01 1342 MO Center= 1.0D-14, 7.1D-15, 9.6D-15, r^2= 1.3D+00 1343 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1344 ----- ------------ --------------- ----- ------------ --------------- 1345 13 0.704983 1 Kr py 14 -0.503295 1 Kr pz 1346 10 0.332474 1 Kr py 11 -0.237357 1 Kr pz 1347 16 0.230128 1 Kr py 17 -0.164291 1 Kr pz 1348 1349 Vector 19 Occ=0.000000D+00 E= 2.932282D-01 1350 MO Center= -2.2D-13, 9.8D-14, 1.7D-13, r^2= 3.6D+00 1351 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1352 ----- ------------ --------------- ----- ------------ --------------- 1353 15 0.947750 1 Kr px 12 -0.834060 1 Kr px 1354 17 -0.726253 1 Kr pz 14 0.639134 1 Kr pz 1355 16 -0.427874 1 Kr py 13 0.376548 1 Kr py 1356 9 -0.276992 1 Kr px 11 0.212257 1 Kr pz 1357 1358 Vector 20 Occ=0.000000D+00 E= 2.932282D-01 1359 MO Center= 4.6D-14, -1.7D-13, 1.6D-13, r^2= 3.6D+00 1360 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1361 ----- ------------ --------------- ----- ------------ --------------- 1362 16 0.911025 1 Kr py 17 -0.849351 1 Kr pz 1363 13 -0.801740 1 Kr py 14 0.747465 1 Kr pz 1364 10 -0.266259 1 Kr py 11 0.248234 1 Kr pz 1365 15 -0.239557 1 Kr px 12 0.210820 1 Kr px 1366 1367 Vector 21 Occ=0.000000D+00 E= 2.932282D-01 1368 MO Center= 3.6D-12, 3.4D-12, 2.7D-12, r^2= 3.6D+00 1369 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1370 ----- ------------ --------------- ----- ------------ --------------- 1371 15 0.808166 1 Kr px 16 0.771821 1 Kr py 1372 12 -0.711221 1 Kr px 13 -0.679235 1 Kr py 1373 17 0.599924 1 Kr pz 14 -0.527959 1 Kr pz 1374 9 -0.236197 1 Kr px 10 -0.225575 1 Kr py 1375 11 -0.175336 1 Kr pz 1376 1377 Vector 22 Occ=0.000000D+00 E= 2.967141D-01 1378 MO Center= -3.4D-12, -3.4D-12, -3.0D-12, r^2= 2.7D+00 1379 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1380 ----- ------------ --------------- ----- ------------ --------------- 1381 5 3.513831 1 Kr s 4 1.906173 1 Kr s 1382 24 -0.692155 1 Kr dxx 27 -0.692155 1 Kr dyy 1383 29 -0.692155 1 Kr dzz 3 -0.299436 1 Kr s 1384 2 0.195116 1 Kr s 1385 1386 Vector 23 Occ=0.000000D+00 E= 5.038657D-01 1387 MO Center= -8.4D-15, -8.1D-15, 1.8D-15, r^2= 1.2D+00 1388 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1389 ----- ------------ --------------- ----- ------------ --------------- 1390 25 1.100627 1 Kr dxy 24 -0.717626 1 Kr dxx 1391 27 0.632252 1 Kr dyy 19 -0.248806 1 Kr dxy 1392 28 -0.235964 1 Kr dyz 18 0.162226 1 Kr dxx 1393 1394 Vector 24 Occ=0.000000D+00 E= 5.038657D-01 1395 MO Center= -9.2D-15, -3.5D-15, -5.9D-15, r^2= 1.2D+00 1396 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1397 ----- ------------ --------------- ----- ------------ --------------- 1398 26 1.626030 1 Kr dxz 28 0.568571 1 Kr dyz 1399 20 -0.367578 1 Kr dxz 24 -0.194739 1 Kr dxx 1400 25 -0.181421 1 Kr dxy 1401 1402 Vector 25 Occ=0.000000D+00 E= 5.038657D-01 1403 MO Center= 1.2D-15, -4.5D-15, -8.9D-15, r^2= 1.2D+00 1404 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1405 ----- ------------ --------------- ----- ------------ --------------- 1406 29 0.908423 1 Kr dzz 27 -0.736801 1 Kr dyy 1407 25 0.414064 1 Kr dxy 28 -0.356500 1 Kr dyz 1408 23 -0.205357 1 Kr dzz 24 -0.171622 1 Kr dxx 1409 21 0.166560 1 Kr dyy 1410 1411 Vector 26 Occ=0.000000D+00 E= 5.038657D-01 1412 MO Center= -2.0D-15, -8.7D-15, -9.1D-15, r^2= 1.2D+00 1413 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1414 ----- ------------ --------------- ----- ------------ --------------- 1415 28 1.274308 1 Kr dyz 26 -0.666298 1 Kr dxz 1416 25 -0.527978 1 Kr dxy 24 -0.471020 1 Kr dxx 1417 29 0.396127 1 Kr dzz 22 -0.288069 1 Kr dyz 1418 20 0.150622 1 Kr dxz 1419 1420 Vector 27 Occ=0.000000D+00 E= 5.038657D-01 1421 MO Center= -1.1D-14, -5.1D-15, -4.1D-15, r^2= 1.2D+00 1422 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1423 ----- ------------ --------------- ----- ------------ --------------- 1424 25 1.191990 1 Kr dxy 28 0.992693 1 Kr dyz 1425 24 0.483967 1 Kr dxx 27 -0.276993 1 Kr dyy 1426 19 -0.269460 1 Kr dxy 22 -0.224407 1 Kr dyz 1427 29 -0.206973 1 Kr dzz 1428 1429 Vector 28 Occ=0.000000D+00 E= 1.766298D+00 1430 MO Center= -1.1D-15, -1.1D-15, -1.0D-15, r^2= 1.7D+00 1431 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1432 ----- ------------ --------------- ----- ------------ --------------- 1433 5 4.056773 1 Kr s 24 -1.976710 1 Kr dxx 1434 27 -1.976710 1 Kr dyy 29 -1.976710 1 Kr dzz 1435 3 -0.957189 1 Kr s 4 -0.499109 1 Kr s 1436 2 -0.160235 1 Kr s 1437 1438 1439 Parallel integral file used 4 records with 0 large values 1440 1441 ----------------------- 1442 Performance information 1443 ----------------------- 1444 1445 Timer overhead = 4.00D-07 seconds/call 1446 1447 Nr. of calls CPU time (s) Wall time (s) GFlops 1448 --------------- ------------------- ------------------------------ ------------------- 1449Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 1450dft: 1-e 6 6 6 0.0 0.0 0.0 3.08E-4 3.09E-4 3.10E-4 5.17E-5 0.0 0.0 0.0 1451dft: gues 1 1 1 0.12 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 1452dft: xc 6 6 6 0.16 0.16 0.16 0.16 0.16 0.16 2.73E-2 0.0 0.0 0.0 1453dft:xcrho 48 60 72 1.80E-2 1.90E-2 2.00E-2 1.95E-2 1.97E-2 2.00E-2 2.78E-4 0.0 0.0 0.0 1454dft:tabcd 48 60 72 1.00E-2 1.22E-2 1.60E-2 1.34E-2 1.39E-2 1.49E-2 2.07E-4 0.0 0.0 0.0 1455dft:ebf 48 60 72 1.20E-2 1.30E-2 1.40E-2 1.32E-2 1.35E-2 1.37E-2 1.90E-4 0.0 0.0 0.0 1456dft:excf 48 60 72 2.00E-3 3.50E-3 5.00E-3 2.68E-3 2.71E-3 2.76E-3 3.84E-5 0.0 0.0 0.0 1457dft:diag 7 7 7 0.0 0.0 0.0 9.63E-4 9.64E-4 9.66E-4 1.38E-4 0.0 0.0 0.0 1458dft:vcoul 6 6 6 0.0 0.0 0.0 4.63E-5 4.92E-5 5.10E-5 8.50E-6 0.0 0.0 0.0 1459dft:bld12 6 6 6 0.0 0.0 0.0 7.79E-4 7.80E-4 7.83E-4 1.30E-4 0.0 0.0 0.0 1460dft:diis 6 6 6 2.00E-3 2.00E-3 2.00E-3 2.84E-3 2.84E-3 2.85E-3 4.75E-4 0.0 0.0 0.0 1461dft:fockb 6 6 6 0.16 0.16 0.16 0.16 0.16 0.16 2.74E-2 0.0 0.0 0.0 1462dft:dgemm 49 49 49 2.00E-3 2.75E-3 3.00E-3 2.02E-3 2.08E-3 2.11E-3 4.30E-5 0.0 0.0 0.0 1463dft:scfen 1 1 1 1.00E-3 3.25E-3 5.00E-3 4.81E-3 4.81E-3 4.81E-3 4.81E-3 0.0 0.0 0.0 1464dft:scf 1 1 1 0.28 0.29 0.29 0.31 0.31 0.31 0.31 0.0 0.0 0.0 1465dft:total 1 1 1 0.31 0.31 0.31 0.33 0.33 0.33 0.33 0.0 0.0 0.0 1466 1467 The average no. of pstat calls per process was 3.36D+02 1468 with a timing overhead of 1.34D-04s 1469 1470 1471 Task times cpu: 0.3s wall: 0.3s 1472 1473 1474 NWChem Input Module 1475 ------------------- 1476 1477 1478 1479 NWChem DFT Module 1480 ----------------- 1481 1482 1483 1484 1485 Summary of "ao basis" -> "ao basis" (cartesian) 1486 ------------------------------------------------------------------------------ 1487 Tag Description Shells Functions and Types 1488 ---------------- ------------------------------ ------ --------------------- 1489 Kr user specified 11 29 5s4p2d 1490 1491 1492 Caching 1-el integrals 1493 1494 General Information 1495 ------------------- 1496 SCF calculation type: DFT 1497 Wavefunction type: closed shell. 1498 No. of atoms : 1 1499 No. of electrons : 36 1500 Alpha electrons : 18 1501 Beta electrons : 18 1502 Charge : 0 1503 Spin multiplicity: 1 1504 Use of symmetry is: off; symmetry adaption is: off 1505 Maximum number of iterations: 30 1506 AO basis - number of functions: 29 1507 number of shells: 11 1508 Convergence on energy requested: 1.00D-06 1509 Convergence on density requested: 1.00D-05 1510 Convergence on gradient requested: 5.00D-04 1511 1512 XC Information 1513 -------------- 1514 Slater Exchange Functional 1.000 local 1515 VWN V Correlation Functional 1.000 local 1516 1517 Grid Information 1518 ---------------- 1519 Grid used for XC integration: medium 1520 Radial quadrature: Mura-Knowles 1521 Angular quadrature: Lebedev. 1522 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 1523 --- ---------- --------- --------- --------- 1524 Kr 1.15 112 5.0 590 1525 Grid pruning is: on 1526 Number of quadrature shells: 112 1527 Spatial weights used: Erf1 1528 1529 Convergence Information 1530 ----------------------- 1531 Convergence aids based upon iterative change in 1532 total energy or number of iterations. 1533 Levelshifting, if invoked, occurs when the 1534 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 1535 DIIS, if invoked, will attempt to extrapolate 1536 using up to (NFOCK): 10 stored Fock matrices. 1537 1538 Damping( 0%) Levelshifting(0.5) DIIS 1539 --------------- ------------------- --------------- 1540 dE on: start ASAP start 1541 dE off: 2 iters 30 iters 30 iters 1542 1543 1544 Screening Tolerance Information 1545 ------------------------------- 1546 Density screening/tol_rho: 1.00D-10 1547 AO Gaussian exp screening on grid/accAOfunc: 14 1548 CD Gaussian exp screening on grid/accCDfunc: 20 1549 XC Gaussian exp screening on grid/accXCfunc: 20 1550 Schwarz screening/accCoul: 1.00D-08 1551 1552 ================================== 1553 === Current Density Functional === 1554 ================================== 1555 1556 1.00000000 Becke86B Exchange (AD Becke, J.Chem.Phys. 85, 7184 (1986) doi:10.1063/1.451353) 1557 1558 Superposition of Atomic Density Guess 1559 ------------------------------------- 1560 1561 Sum of atomic energies: -2751.43658543 1562 1563 Non-variational initial energy 1564 ------------------------------ 1565 1566 Total energy = -2751.436585 1567 1-e energy = -3827.731820 1568 2-e energy = 1076.295235 1569 HOMO = -0.525439 1570 LUMO = 0.441898 1571 1572 Time after variat. SCF: 0.5 1573 Time prior to 1st pass: 0.5 1574 1575 #quartets = 2.211D+03 #integrals = 1.726D+04 #direct = 0.0% #cached =100.0% 1576 1577 1578 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 1579 Record size in doubles = 65536 No. of integs per rec = 43688 1580 Max. records in memory = 2 Max. records in file = 47499998 1581 No. of bits per label = 8 No. of bits per value = 64 1582 1583 1584File balance: exchanges= 0 moved= 0 time= 0.0 1585 1586 1587 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 1588 Record size in doubles = 12289 No. of grid_pts per rec = 3070 1589 Max. records in memory = 7 Max. recs in file = 253312716 1590 1591 1592 Memory utilization after 1st SCF pass: 1593 Heap Space remaining (MW): 12.89 12885716 1594 Stack Space remaining (MW): 13.11 13106953 1595 1596 convergence iter energy DeltaE RMS-Dens Diis-err time 1597 ---------------- ----- ----------------- --------- --------- --------- ------ 1598 d= 0,ls=0.0,diis 1 -2751.5233767006 -2.75D+03 1.02D-02 6.51D-01 0.6 1599 d= 0,ls=0.0,diis 2 -2751.5293017199 -5.93D-03 3.96D-03 4.90D-03 0.7 1600 d= 0,ls=0.0,diis 3 -2751.5294438858 -1.42D-04 2.16D-03 1.75D-03 0.7 1601 d= 0,ls=0.0,diis 4 -2751.5296750223 -2.31D-04 3.06D-04 3.40D-05 0.7 1602 d= 0,ls=0.0,diis 5 -2751.5296809512 -5.93D-06 1.47D-06 6.31D-10 0.8 1603 d= 0,ls=0.0,diis 6 -2751.5296809513 -1.26D-10 9.41D-09 4.91D-14 0.8 1604 1605 1606 Total DFT energy = -2751.529680951280 1607 One electron energy = -3826.597276621289 1608 Coulomb energy = 1168.683567762979 1609 Exchange-Corr. energy = -93.615972092971 1610 Nuclear repulsion energy = 0.000000000000 1611 1612 Numeric. integr. density = 35.999999985646 1613 1614 Total iterative time = 0.3s 1615 1616 1617 1618 DFT Final Molecular Orbital Analysis 1619 ------------------------------------ 1620 1621 Vector 8 Occ=2.000000D+00 E=-7.098314D+00 1622 MO Center= 1.9D-16, -2.2D-16, -1.7D-16, r^2= 9.8D-02 1623 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1624 ----- ------------ --------------- ----- ------------ --------------- 1625 10 1.055168 1 Kr py 7 -0.435066 1 Kr py 1626 11 0.264697 1 Kr pz 1627 1628 Vector 9 Occ=2.000000D+00 E=-7.098314D+00 1629 MO Center= 5.7D-17, 1.1D-17, -5.1D-17, r^2= 9.8D-02 1630 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1631 ----- ------------ --------------- ----- ------------ --------------- 1632 11 0.951263 1 Kr pz 9 0.489572 1 Kr px 1633 8 -0.392224 1 Kr pz 10 -0.207937 1 Kr py 1634 6 -0.201860 1 Kr px 1635 1636 Vector 10 Occ=2.000000D+00 E=-3.051324D+00 1637 MO Center= -9.2D-17, 5.2D-18, -2.5D-17, r^2= 1.1D-01 1638 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1639 ----- ------------ --------------- ----- ------------ --------------- 1640 20 1.716539 1 Kr dxz 1641 1642 Vector 11 Occ=2.000000D+00 E=-3.051324D+00 1643 MO Center= 7.0D-18, 2.3D-17, 5.3D-18, r^2= 1.1D-01 1644 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1645 ----- ------------ --------------- ----- ------------ --------------- 1646 19 1.423137 1 Kr dxy 22 0.961546 1 Kr dyz 1647 1648 Vector 12 Occ=2.000000D+00 E=-3.051324D+00 1649 MO Center= -1.7D-17, 7.7D-17, 3.4D-17, r^2= 1.1D-01 1650 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1651 ----- ------------ --------------- ----- ------------ --------------- 1652 22 1.422334 1 Kr dyz 19 -0.956066 1 Kr dxy 1653 1654 Vector 13 Occ=2.000000D+00 E=-3.051324D+00 1655 MO Center= 4.2D-18, -3.8D-17, -2.6D-17, r^2= 1.1D-01 1656 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1657 ----- ------------ --------------- ----- ------------ --------------- 1658 23 0.944883 1 Kr dzz 21 -0.729899 1 Kr dyy 1659 18 -0.214984 1 Kr dxx 1660 1661 Vector 14 Occ=2.000000D+00 E=-3.051324D+00 1662 MO Center= -4.3D-17, 9.2D-17, 4.7D-17, r^2= 1.1D-01 1663 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1664 ----- ------------ --------------- ----- ------------ --------------- 1665 18 0.969627 1 Kr dxx 21 -0.669829 1 Kr dyy 1666 23 -0.299798 1 Kr dzz 1667 1668 Vector 15 Occ=2.000000D+00 E=-7.780123D-01 1669 MO Center= 1.8D-15, -8.5D-16, 1.6D-15, r^2= 8.2D-01 1670 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1671 ----- ------------ --------------- ----- ------------ --------------- 1672 4 0.676609 1 Kr s 3 0.484472 1 Kr s 1673 5 -0.460338 1 Kr s 2 0.174910 1 Kr s 1674 1675 Vector 16 Occ=2.000000D+00 E=-3.042985D-01 1676 MO Center= 2.8D-16, 9.5D-15, 1.8D-15, r^2= 1.3D+00 1677 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1678 ----- ------------ --------------- ----- ------------ --------------- 1679 12 0.679889 1 Kr px 13 0.442645 1 Kr py 1680 9 0.319375 1 Kr px 14 -0.313087 1 Kr pz 1681 15 0.222331 1 Kr px 10 0.207931 1 Kr py 1682 1683 Vector 17 Occ=2.000000D+00 E=-3.042985D-01 1684 MO Center= 6.7D-16, -1.1D-15, -1.1D-15, r^2= 1.3D+00 1685 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1686 ----- ------------ --------------- ----- ------------ --------------- 1687 14 0.790642 1 Kr pz 11 0.371401 1 Kr pz 1688 13 0.329830 1 Kr py 17 0.258549 1 Kr pz 1689 10 0.154936 1 Kr py 1690 1691 Vector 18 Occ=2.000000D+00 E=-3.042985D-01 1692 MO Center= 2.7D-15, 4.4D-15, -6.6D-15, r^2= 1.3D+00 1693 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1694 ----- ------------ --------------- ----- ------------ --------------- 1695 13 0.671926 1 Kr py 12 -0.521203 1 Kr px 1696 10 0.315635 1 Kr py 9 -0.244833 1 Kr px 1697 16 0.219727 1 Kr py 14 -0.181851 1 Kr pz 1698 15 -0.170439 1 Kr px 1699 1700 Vector 19 Occ=0.000000D+00 E= 2.826720D-01 1701 MO Center= -1.4D-16, -1.9D-14, 2.6D-15, r^2= 3.6D+00 1702 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1703 ----- ------------ --------------- ----- ------------ --------------- 1704 16 1.261818 1 Kr py 13 -1.110801 1 Kr py 1705 10 -0.367633 1 Kr py 1706 1707 Vector 20 Occ=0.000000D+00 E= 2.826720D-01 1708 MO Center= 3.0D-14, 1.2D-14, 1.2D-13, r^2= 3.6D+00 1709 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1710 ----- ------------ --------------- ----- ------------ --------------- 1711 17 1.227104 1 Kr pz 14 -1.080241 1 Kr pz 1712 11 -0.357519 1 Kr pz 15 0.296810 1 Kr px 1713 12 -0.261287 1 Kr px 1714 1715 Vector 21 Occ=0.000000D+00 E= 2.826720D-01 1716 MO Center= 4.0D-14, -1.5D-15, -9.9D-15, r^2= 3.6D+00 1717 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1718 ----- ------------ --------------- ----- ------------ --------------- 1719 15 1.233000 1 Kr px 12 -1.085432 1 Kr px 1720 9 -0.359237 1 Kr px 17 -0.294176 1 Kr pz 1721 14 0.258968 1 Kr pz 1722 1723 Vector 22 Occ=0.000000D+00 E= 2.922384D-01 1724 MO Center= -6.9D-14, 7.4D-15, -1.1D-13, r^2= 2.8D+00 1725 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1726 ----- ------------ --------------- ----- ------------ --------------- 1727 5 3.527810 1 Kr s 4 1.903981 1 Kr s 1728 24 -0.698668 1 Kr dxx 27 -0.698668 1 Kr dyy 1729 29 -0.698668 1 Kr dzz 3 -0.305470 1 Kr s 1730 2 0.193890 1 Kr s 1731 1732 Vector 23 Occ=0.000000D+00 E= 4.980564D-01 1733 MO Center= -2.1D-15, -3.1D-17, -1.9D-16, r^2= 1.2D+00 1734 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1735 ----- ------------ --------------- ----- ------------ --------------- 1736 25 1.488416 1 Kr dxy 26 -0.929385 1 Kr dxz 1737 19 -0.334922 1 Kr dxy 20 0.209129 1 Kr dxz 1738 28 0.188195 1 Kr dyz 1739 1740 Vector 24 Occ=0.000000D+00 E= 4.980564D-01 1741 MO Center= -4.9D-16, -2.9D-16, -2.1D-16, r^2= 1.2D+00 1742 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1743 ----- ------------ --------------- ----- ------------ --------------- 1744 26 1.279880 1 Kr dxz 28 1.009455 1 Kr dyz 1745 25 0.673032 1 Kr dxy 20 -0.287997 1 Kr dxz 1746 22 -0.227146 1 Kr dyz 19 -0.151445 1 Kr dxy 1747 1748 Vector 25 Occ=0.000000D+00 E= 4.980564D-01 1749 MO Center= 5.0D-16, -4.2D-15, -2.8D-15, r^2= 1.2D+00 1750 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1751 ----- ------------ --------------- ----- ------------ --------------- 1752 27 0.974388 1 Kr dyy 29 -0.673667 1 Kr dzz 1753 28 0.321414 1 Kr dyz 24 -0.300721 1 Kr dxx 1754 21 -0.219256 1 Kr dyy 23 0.151588 1 Kr dzz 1755 1756 Vector 26 Occ=0.000000D+00 E= 4.980564D-01 1757 MO Center= 2.3D-16, -4.6D-15, 5.3D-15, r^2= 1.2D+00 1758 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1759 ----- ------------ --------------- ----- ------------ --------------- 1760 28 0.952644 1 Kr dyz 24 0.757525 1 Kr dxx 1761 26 -0.517747 1 Kr dxz 29 -0.462122 1 Kr dzz 1762 25 -0.436612 1 Kr dxy 27 -0.295404 1 Kr dyy 1763 22 -0.214363 1 Kr dyz 18 -0.170458 1 Kr dxx 1764 1765 Vector 27 Occ=0.000000D+00 E= 4.980564D-01 1766 MO Center= -2.8D-15, -2.7D-15, 2.4D-15, r^2= 1.2D+00 1767 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1768 ----- ------------ --------------- ----- ------------ --------------- 1769 28 1.024840 1 Kr dyz 24 -0.611705 1 Kr dxx 1770 29 0.608076 1 Kr dzz 26 -0.581438 1 Kr dxz 1771 25 -0.489160 1 Kr dxy 22 -0.230608 1 Kr dyz 1772 1773 Vector 28 Occ=0.000000D+00 E= 1.758822D+00 1774 MO Center= 3.2D-17, 1.1D-17, -3.7D-17, r^2= 1.7D+00 1775 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1776 ----- ------------ --------------- ----- ------------ --------------- 1777 5 4.046313 1 Kr s 24 -1.975273 1 Kr dxx 1778 27 -1.975273 1 Kr dyy 29 -1.975273 1 Kr dzz 1779 3 -0.946285 1 Kr s 4 -0.507590 1 Kr s 1780 2 -0.160404 1 Kr s 1781 1782 1783 Parallel integral file used 4 records with 0 large values 1784 1785 ----------------------- 1786 Performance information 1787 ----------------------- 1788 1789 Timer overhead = 3.00D-07 seconds/call 1790 1791 Nr. of calls CPU time (s) Wall time (s) GFlops 1792 --------------- ------------------- ------------------------------ ------------------- 1793Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 1794dft: 1-e 6 6 6 0.0 7.50E-4 1.00E-3 3.07E-4 3.09E-4 3.11E-4 5.18E-5 0.0 0.0 0.0 1795dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 1796dft: xc 6 6 6 0.30 0.30 0.30 0.30 0.30 0.30 5.05E-2 0.0 0.0 0.0 1797dft:xcrho 54 60 66 5.00E-2 5.12E-2 5.30E-2 4.79E-2 4.99E-2 5.14E-2 7.79E-4 0.0 0.0 0.0 1798dft:tabcd 54 60 66 6.60E-2 6.92E-2 7.20E-2 6.78E-2 6.92E-2 7.20E-2 1.09E-3 0.0 0.0 0.0 1799dft:ebf 54 60 66 3.90E-2 4.15E-2 4.40E-2 4.08E-2 4.32E-2 4.77E-2 7.23E-4 0.0 0.0 0.0 1800dft:excf 54 60 66 8.00E-3 9.75E-3 1.20E-2 1.11E-2 1.17E-2 1.26E-2 1.91E-4 0.0 0.0 0.0 1801dft:diag 7 7 7 1.00E-3 1.00E-3 1.00E-3 9.50E-4 9.51E-4 9.52E-4 1.36E-4 0.0 0.0 0.0 1802dft:vcoul 6 6 6 0.0 0.0 0.0 4.55E-5 4.75E-5 4.96E-5 8.27E-6 0.0 0.0 0.0 1803dft:bld12 6 6 6 2.00E-3 2.75E-3 3.00E-3 7.74E-4 7.75E-4 7.77E-4 1.30E-4 0.0 0.0 0.0 1804dft:diis 6 6 6 2.00E-3 2.75E-3 3.00E-3 2.56E-3 2.56E-3 2.56E-3 4.27E-4 0.0 0.0 0.0 1805dft:fockb 6 6 6 0.30 0.30 0.30 0.30 0.30 0.30 5.06E-2 0.0 0.0 0.0 1806dft:dgemm 49 49 49 2.00E-3 3.50E-3 4.00E-3 1.94E-3 1.99E-3 2.01E-3 4.09E-5 0.0 0.0 0.0 1807dft:scfen 1 1 1 9.99E-4 2.50E-3 4.00E-3 4.60E-3 4.60E-3 4.60E-3 4.60E-3 0.0 0.0 0.0 1808dft:scf 1 1 1 0.43 0.44 0.44 0.44 0.44 0.44 0.44 0.0 0.0 0.0 1809dft:total 1 1 1 0.45 0.46 0.46 0.47 0.47 0.47 0.47 0.0 0.0 0.0 1810 1811 The average no. of pstat calls per process was 3.36D+02 1812 with a timing overhead of 1.01D-04s 1813 1814 1815 Task times cpu: 0.5s wall: 0.5s 1816 1817 1818 NWChem Input Module 1819 ------------------- 1820 1821 1822 1823 NWChem DFT Module 1824 ----------------- 1825 1826 1827 1828 1829 Summary of "ao basis" -> "ao basis" (cartesian) 1830 ------------------------------------------------------------------------------ 1831 Tag Description Shells Functions and Types 1832 ---------------- ------------------------------ ------ --------------------- 1833 Kr user specified 11 29 5s4p2d 1834 1835 1836 Caching 1-el integrals 1837 1838 General Information 1839 ------------------- 1840 SCF calculation type: DFT 1841 Wavefunction type: closed shell. 1842 No. of atoms : 1 1843 No. of electrons : 36 1844 Alpha electrons : 18 1845 Beta electrons : 18 1846 Charge : 0 1847 Spin multiplicity: 1 1848 Use of symmetry is: off; symmetry adaption is: off 1849 Maximum number of iterations: 30 1850 AO basis - number of functions: 29 1851 number of shells: 11 1852 Convergence on energy requested: 1.00D-06 1853 Convergence on density requested: 1.00D-05 1854 Convergence on gradient requested: 5.00D-04 1855 1856 XC Information 1857 -------------- 1858 Slater Exchange Functional 1.000 local 1859 VWN V Correlation Functional 1.000 local 1860 1861 Grid Information 1862 ---------------- 1863 Grid used for XC integration: medium 1864 Radial quadrature: Mura-Knowles 1865 Angular quadrature: Lebedev. 1866 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 1867 --- ---------- --------- --------- --------- 1868 Kr 1.15 112 5.0 590 1869 Grid pruning is: on 1870 Number of quadrature shells: 112 1871 Spatial weights used: Erf1 1872 1873 Convergence Information 1874 ----------------------- 1875 Convergence aids based upon iterative change in 1876 total energy or number of iterations. 1877 Levelshifting, if invoked, occurs when the 1878 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 1879 DIIS, if invoked, will attempt to extrapolate 1880 using up to (NFOCK): 10 stored Fock matrices. 1881 1882 Damping( 0%) Levelshifting(0.5) DIIS 1883 --------------- ------------------- --------------- 1884 dE on: start ASAP start 1885 dE off: 2 iters 30 iters 30 iters 1886 1887 1888 Screening Tolerance Information 1889 ------------------------------- 1890 Density screening/tol_rho: 1.00D-10 1891 AO Gaussian exp screening on grid/accAOfunc: 14 1892 CD Gaussian exp screening on grid/accCDfunc: 20 1893 XC Gaussian exp screening on grid/accXCfunc: 20 1894 Schwarz screening/accCoul: 1.00D-08 1895 1896 ================================== 1897 === Current Density Functional === 1898 ================================== 1899 1900 1.00000000 Becke88 Exchange (AD Becke, Phys.Rev.A 38, 3098 (1988) doi:10.1103/PhysRevA.38.3098) 1901 1902 Superposition of Atomic Density Guess 1903 ------------------------------------- 1904 1905 Sum of atomic energies: -2751.43658543 1906 1907 Non-variational initial energy 1908 ------------------------------ 1909 1910 Total energy = -2751.436585 1911 1-e energy = -3827.731820 1912 2-e energy = 1076.295235 1913 HOMO = -0.525439 1914 LUMO = 0.441898 1915 1916 Time after variat. SCF: 1.0 1917 Time prior to 1st pass: 1.0 1918 1919 #quartets = 2.211D+03 #integrals = 1.726D+04 #direct = 0.0% #cached =100.0% 1920 1921 1922 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 1923 Record size in doubles = 65536 No. of integs per rec = 43688 1924 Max. records in memory = 2 Max. records in file = 47499998 1925 No. of bits per label = 8 No. of bits per value = 64 1926 1927 1928File balance: exchanges= 0 moved= 0 time= 0.0 1929 1930 1931 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 1932 Record size in doubles = 12289 No. of grid_pts per rec = 3070 1933 Max. records in memory = 7 Max. recs in file = 253312716 1934 1935 1936 Memory utilization after 1st SCF pass: 1937 Heap Space remaining (MW): 12.89 12885716 1938 Stack Space remaining (MW): 13.11 13106953 1939 1940 convergence iter energy DeltaE RMS-Dens Diis-err time 1941 ---------------- ----- ----------------- --------- --------- --------- ------ 1942 d= 0,ls=0.0,diis 1 -2751.5247891445 -2.75D+03 9.66D-03 7.20D-01 1.1 1943 d= 0,ls=0.0,diis 2 -2751.5307519965 -5.96D-03 2.88D-03 3.62D-03 1.1 1944 d= 0,ls=0.0,diis 3 -2751.5308639240 -1.12D-04 1.62D-03 9.53D-04 1.2 1945 d= 0,ls=0.0,diis 4 -2751.5309796326 -1.16D-04 3.00D-04 3.37D-05 1.2 1946 d= 0,ls=0.0,diis 5 -2751.5309853474 -5.71D-06 1.37D-06 5.49D-10 1.2 1947 d= 0,ls=0.0,diis 6 -2751.5309853475 -1.11D-10 1.05D-08 5.54D-14 1.3 1948 1949 1950 Total DFT energy = -2751.530985347494 1951 One electron energy = -3826.743317834063 1952 Coulomb energy = 1168.834525035126 1953 Exchange-Corr. energy = -93.622192548557 1954 Nuclear repulsion energy = 0.000000000000 1955 1956 Numeric. integr. density = 35.999999985930 1957 1958 Total iterative time = 0.3s 1959 1960 1961 1962 DFT Final Molecular Orbital Analysis 1963 ------------------------------------ 1964 1965 Vector 8 Occ=2.000000D+00 E=-7.095674D+00 1966 MO Center= -2.0D-17, -5.2D-17, 1.0D-16, r^2= 9.8D-02 1967 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1968 ----- ------------ --------------- ----- ------------ --------------- 1969 9 0.733672 1 Kr px 10 0.684301 1 Kr py 1970 11 0.425648 1 Kr pz 6 -0.302506 1 Kr px 1971 7 -0.282149 1 Kr py 8 -0.175502 1 Kr pz 1972 1973 Vector 9 Occ=2.000000D+00 E=-7.095674D+00 1974 MO Center= 8.7D-17, -1.5D-16, -3.7D-18, r^2= 9.8D-02 1975 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1976 ----- ------------ --------------- ----- ------------ --------------- 1977 11 0.818746 1 Kr pz 10 -0.697528 1 Kr py 1978 8 -0.337583 1 Kr pz 7 0.287603 1 Kr py 1979 9 0.175585 1 Kr px 1980 1981 Vector 10 Occ=2.000000D+00 E=-3.050587D+00 1982 MO Center= -1.1D-17, -2.5D-17, 9.1D-17, r^2= 1.1D-01 1983 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1984 ----- ------------ --------------- ----- ------------ --------------- 1985 22 1.690898 1 Kr dyz 19 -0.188390 1 Kr dxy 1986 1987 Vector 11 Occ=2.000000D+00 E=-3.050587D+00 1988 MO Center= 3.2D-17, 1.5D-19, -1.5D-18, r^2= 1.1D-01 1989 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1990 ----- ------------ --------------- ----- ------------ --------------- 1991 20 1.416043 1 Kr dxz 19 0.962441 1 Kr dxy 1992 1993 Vector 12 Occ=2.000000D+00 E=-3.050587D+00 1994 MO Center= -6.7D-17, 9.9D-17, -7.3D-17, r^2= 1.1D-01 1995 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1996 ----- ------------ --------------- ----- ------------ --------------- 1997 19 1.413683 1 Kr dxy 20 -0.968716 1 Kr dxz 1998 1999 Vector 13 Occ=2.000000D+00 E=-3.050587D+00 2000 MO Center= 9.4D-18, -3.6D-17, -4.2D-17, r^2= 1.1D-01 2001 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2002 ----- ------------ --------------- ----- ------------ --------------- 2003 18 0.950647 1 Kr dxx 21 -0.691106 1 Kr dyy 2004 23 -0.259540 1 Kr dzz 22 -0.248973 1 Kr dyz 2005 2006 Vector 14 Occ=2.000000D+00 E=-3.050587D+00 2007 MO Center= 1.9D-17, 1.1D-16, -4.9D-17, r^2= 1.1D-01 2008 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2009 ----- ------------ --------------- ----- ------------ --------------- 2010 23 0.956838 1 Kr dzz 21 -0.700308 1 Kr dyy 2011 18 -0.256530 1 Kr dxx 2012 2013 Vector 15 Occ=2.000000D+00 E=-7.772779D-01 2014 MO Center= -3.4D-16, -1.0D-17, 8.4D-16, r^2= 8.2D-01 2015 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2016 ----- ------------ --------------- ----- ------------ --------------- 2017 4 0.675772 1 Kr s 3 0.484839 1 Kr s 2018 5 -0.459732 1 Kr s 2 0.174834 1 Kr s 2019 2020 Vector 16 Occ=2.000000D+00 E=-3.036807D-01 2021 MO Center= -1.9D-16, 4.3D-16, -9.1D-16, r^2= 1.3D+00 2022 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2023 ----- ------------ --------------- ----- ------------ --------------- 2024 14 0.822833 1 Kr pz 11 0.386265 1 Kr pz 2025 17 0.265638 1 Kr pz 12 -0.254641 1 Kr px 2026 2027 Vector 17 Occ=2.000000D+00 E=-3.036807D-01 2028 MO Center= -1.1D-15, -1.6D-15, 1.1D-16, r^2= 1.3D+00 2029 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2030 ----- ------------ --------------- ----- ------------ --------------- 2031 12 0.827257 1 Kr px 9 0.388342 1 Kr px 2032 15 0.267067 1 Kr px 14 0.230918 1 Kr pz 2033 13 -0.151206 1 Kr py 2034 2035 Vector 18 Occ=2.000000D+00 E=-3.036807D-01 2036 MO Center= -5.3D-16, -1.8D-16, 1.6D-17, r^2= 1.3D+00 2037 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2038 ----- ------------ --------------- ----- ------------ --------------- 2039 13 0.847958 1 Kr py 10 0.398060 1 Kr py 2040 16 0.273749 1 Kr py 14 0.173677 1 Kr pz 2041 2042 Vector 19 Occ=0.000000D+00 E= 2.892952D-01 2043 MO Center= 1.5D-15, -4.9D-14, 8.1D-15, r^2= 3.6D+00 2044 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2045 ----- ------------ --------------- ----- ------------ --------------- 2046 16 1.252357 1 Kr py 13 -1.100007 1 Kr py 2047 10 -0.363850 1 Kr py 17 -0.202232 1 Kr pz 2048 14 0.177630 1 Kr pz 2049 2050 Vector 20 Occ=0.000000D+00 E= 2.892952D-01 2051 MO Center= 1.7D-14, 1.7D-14, 1.0D-13, r^2= 3.6D+00 2052 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2053 ----- ------------ --------------- ----- ------------ --------------- 2054 17 1.235878 1 Kr pz 14 -1.085533 1 Kr pz 2055 11 -0.359063 1 Kr pz 16 0.204227 1 Kr py 2056 15 0.202537 1 Kr px 13 -0.179383 1 Kr py 2057 12 -0.177898 1 Kr px 2058 2059 Vector 21 Occ=0.000000D+00 E= 2.892952D-01 2060 MO Center= -1.4D-14, -2.5D-16, 1.9D-15, r^2= 3.6D+00 2061 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2062 ----- ------------ --------------- ----- ------------ --------------- 2063 15 1.252308 1 Kr px 12 -1.099963 1 Kr px 2064 9 -0.363836 1 Kr px 17 -0.204530 1 Kr pz 2065 14 0.179648 1 Kr pz 2066 2067 Vector 22 Occ=0.000000D+00 E= 2.954214D-01 2068 MO Center= -4.2D-15, 3.3D-14, -1.1D-13, r^2= 2.7D+00 2069 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2070 ----- ------------ --------------- ----- ------------ --------------- 2071 5 3.516568 1 Kr s 4 1.905804 1 Kr s 2072 24 -0.693208 1 Kr dxx 27 -0.693208 1 Kr dyy 2073 29 -0.693208 1 Kr dzz 3 -0.303769 1 Kr s 2074 2 0.194561 1 Kr s 2075 2076 Vector 23 Occ=0.000000D+00 E= 4.976879D-01 2077 MO Center= 1.3D-16, -3.7D-16, -2.9D-16, r^2= 1.2D+00 2078 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2079 ----- ------------ --------------- ----- ------------ --------------- 2080 28 1.380576 1 Kr dyz 26 -0.914583 1 Kr dxz 2081 25 -0.599791 1 Kr dxy 22 -0.310670 1 Kr dyz 2082 20 0.205808 1 Kr dxz 2083 2084 Vector 24 Occ=0.000000D+00 E= 4.976879D-01 2085 MO Center= -5.4D-16, 1.7D-16, 3.5D-16, r^2= 1.2D+00 2086 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2087 ----- ------------ --------------- ----- ------------ --------------- 2088 28 0.919485 1 Kr dyz 26 0.898820 1 Kr dxz 2089 25 0.870782 1 Kr dxy 27 0.477132 1 Kr dyy 2090 24 -0.311010 1 Kr dxx 22 -0.206911 1 Kr dyz 2091 20 -0.202261 1 Kr dxz 19 -0.195952 1 Kr dxy 2092 29 -0.166122 1 Kr dzz 2093 2094 Vector 25 Occ=0.000000D+00 E= 4.976879D-01 2095 MO Center= 1.4D-15, 1.7D-17, -1.1D-16, r^2= 1.2D+00 2096 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2097 ----- ------------ --------------- ----- ------------ --------------- 2098 29 0.920022 1 Kr dzz 24 -0.834168 1 Kr dxx 2099 23 -0.207032 1 Kr dzz 18 0.187713 1 Kr dxx 2100 2101 Vector 26 Occ=0.000000D+00 E= 4.976879D-01 2102 MO Center= 9.0D-16, 9.7D-16, -3.5D-16, r^2= 1.2D+00 2103 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2104 ----- ------------ --------------- ----- ------------ --------------- 2105 27 0.868379 1 Kr dyy 25 -0.747942 1 Kr dxy 2106 28 -0.512206 1 Kr dyz 24 -0.481925 1 Kr dxx 2107 29 -0.386455 1 Kr dzz 21 -0.195411 1 Kr dyy 2108 19 0.168309 1 Kr dxy 2109 2110 Vector 27 Occ=0.000000D+00 E= 4.976879D-01 2111 MO Center= 6.3D-17, 1.0D-16, 2.1D-17, r^2= 1.2D+00 2112 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2113 ----- ------------ --------------- ----- ------------ --------------- 2114 25 1.199121 1 Kr dxy 26 -1.203093 1 Kr dxz 2115 28 -0.295113 1 Kr dyz 19 -0.269838 1 Kr dxy 2116 20 0.270732 1 Kr dxz 27 0.217987 1 Kr dyy 2117 2118 Vector 28 Occ=0.000000D+00 E= 1.761061D+00 2119 MO Center= -1.5D-16, 1.0D-16, 1.4D-16, r^2= 1.7D+00 2120 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2121 ----- ------------ --------------- ----- ------------ --------------- 2122 5 4.055943 1 Kr s 24 -1.977120 1 Kr dxx 2123 27 -1.977120 1 Kr dyy 29 -1.977120 1 Kr dzz 2124 3 -0.947715 1 Kr s 4 -0.502635 1 Kr s 2125 2 -0.160005 1 Kr s 2126 2127 2128 Parallel integral file used 4 records with 0 large values 2129 2130 ----------------------- 2131 Performance information 2132 ----------------------- 2133 2134 Timer overhead = 2.00D-07 seconds/call 2135 2136 Nr. of calls CPU time (s) Wall time (s) GFlops 2137 --------------- ------------------- ------------------------------ ------------------- 2138Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 2139dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 3.05E-4 3.09E-4 3.11E-4 5.19E-5 0.0 0.0 0.0 2140dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 2141dft: xc 6 6 6 0.30 0.30 0.30 0.30 0.30 0.30 5.04E-2 0.0 0.0 0.0 2142dft:xcrho 54 60 66 4.40E-2 4.95E-2 5.40E-2 4.69E-2 4.95E-2 5.31E-2 8.04E-4 0.0 0.0 0.0 2143dft:tabcd 54 60 66 6.40E-2 6.75E-2 7.20E-2 6.66E-2 6.85E-2 7.12E-2 1.08E-3 0.0 0.0 0.0 2144dft:ebf 54 60 66 4.10E-2 4.20E-2 4.30E-2 4.04E-2 4.32E-2 4.54E-2 6.88E-4 0.0 0.0 0.0 2145dft:excf 54 60 66 9.00E-3 1.42E-2 1.70E-2 1.30E-2 1.36E-2 1.44E-2 2.18E-4 0.0 0.0 0.0 2146dft:diag 7 7 7 1.00E-3 1.00E-3 1.00E-3 9.64E-4 9.65E-4 9.67E-4 1.38E-4 0.0 0.0 0.0 2147dft:vcoul 6 6 6 0.0 0.0 0.0 4.41E-5 4.73E-5 5.01E-5 8.34E-6 0.0 0.0 0.0 2148dft:bld12 6 6 6 1.00E-3 1.00E-3 1.00E-3 7.57E-4 7.59E-4 7.60E-4 1.27E-4 0.0 0.0 0.0 2149dft:diis 6 6 6 2.00E-3 2.00E-3 2.00E-3 2.54E-3 2.54E-3 2.54E-3 4.24E-4 0.0 0.0 0.0 2150dft:fockb 6 6 6 0.30 0.30 0.30 0.30 0.30 0.30 5.05E-2 0.0 0.0 0.0 2151dft:dgemm 49 49 49 1.00E-3 1.75E-3 2.00E-3 1.92E-3 1.97E-3 1.99E-3 4.07E-5 0.0 0.0 0.0 2152dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 4.50E-3 4.50E-3 4.50E-3 4.50E-3 0.0 0.0 0.0 2153dft:scf 1 1 1 0.43 0.44 0.44 0.44 0.44 0.44 0.44 0.0 0.0 0.0 2154dft:total 1 1 1 0.45 0.46 0.46 0.47 0.47 0.47 0.47 0.0 0.0 0.0 2155 2156 The average no. of pstat calls per process was 3.36D+02 2157 with a timing overhead of 6.72D-05s 2158 2159 2160 Task times cpu: 0.5s wall: 0.5s 2161 2162 2163 NWChem Input Module 2164 ------------------- 2165 2166 2167 2168 NWChem DFT Module 2169 ----------------- 2170 2171 2172 2173 2174 Summary of "ao basis" -> "ao basis" (cartesian) 2175 ------------------------------------------------------------------------------ 2176 Tag Description Shells Functions and Types 2177 ---------------- ------------------------------ ------ --------------------- 2178 Kr user specified 11 29 5s4p2d 2179 2180 2181 Caching 1-el integrals 2182 2183 General Information 2184 ------------------- 2185 SCF calculation type: DFT 2186 Wavefunction type: closed shell. 2187 No. of atoms : 1 2188 No. of electrons : 36 2189 Alpha electrons : 18 2190 Beta electrons : 18 2191 Charge : 0 2192 Spin multiplicity: 1 2193 Use of symmetry is: off; symmetry adaption is: off 2194 Maximum number of iterations: 30 2195 AO basis - number of functions: 29 2196 number of shells: 11 2197 Convergence on energy requested: 1.00D-06 2198 Convergence on density requested: 1.00D-05 2199 Convergence on gradient requested: 5.00D-04 2200 2201 XC Information 2202 -------------- 2203 Slater Exchange Functional 1.000 local 2204 VWN V Correlation Functional 1.000 local 2205 2206 Grid Information 2207 ---------------- 2208 Grid used for XC integration: medium 2209 Radial quadrature: Mura-Knowles 2210 Angular quadrature: Lebedev. 2211 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 2212 --- ---------- --------- --------- --------- 2213 Kr 1.15 112 5.0 590 2214 Grid pruning is: on 2215 Number of quadrature shells: 112 2216 Spatial weights used: Erf1 2217 2218 Convergence Information 2219 ----------------------- 2220 Convergence aids based upon iterative change in 2221 total energy or number of iterations. 2222 Levelshifting, if invoked, occurs when the 2223 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 2224 DIIS, if invoked, will attempt to extrapolate 2225 using up to (NFOCK): 10 stored Fock matrices. 2226 2227 Damping( 0%) Levelshifting(0.5) DIIS 2228 --------------- ------------------- --------------- 2229 dE on: start ASAP start 2230 dE off: 2 iters 30 iters 30 iters 2231 2232 2233 Screening Tolerance Information 2234 ------------------------------- 2235 Density screening/tol_rho: 1.00D-10 2236 AO Gaussian exp screening on grid/accAOfunc: 14 2237 CD Gaussian exp screening on grid/accCDfunc: 20 2238 XC Gaussian exp screening on grid/accXCfunc: 20 2239 Schwarz screening/accCoul: 1.00D-08 2240 2241 ================================== 2242 === Current Density Functional === 2243 ================================== 2244 2245 0.19430000 Hartree-Fock Exchange 2246 1.00000000 B97 Exchange (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) 2247 2248 Superposition of Atomic Density Guess 2249 ------------------------------------- 2250 2251 Sum of atomic energies: -2751.43658543 2252 2253 Non-variational initial energy 2254 ------------------------------ 2255 2256 Total energy = -2751.436585 2257 1-e energy = -3827.731820 2258 2-e energy = 1076.295235 2259 HOMO = -0.525439 2260 LUMO = 0.441898 2261 2262 Time after variat. SCF: 1.4 2263 Time prior to 1st pass: 1.4 2264 2265 #quartets = 2.211D+03 #integrals = 1.726D+04 #direct = 0.0% #cached =100.0% 2266 2267 2268 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 2269 Record size in doubles = 65536 No. of integs per rec = 43688 2270 Max. records in memory = 2 Max. records in file = 47499998 2271 No. of bits per label = 8 No. of bits per value = 64 2272 2273 2274File balance: exchanges= 0 moved= 0 time= 0.0 2275 2276 2277 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 2278 Record size in doubles = 12289 No. of grid_pts per rec = 3070 2279 Max. records in memory = 7 Max. recs in file = 253312716 2280 2281 2282 Memory utilization after 1st SCF pass: 2283 Heap Space remaining (MW): 12.89 12885716 2284 Stack Space remaining (MW): 13.11 13106953 2285 2286 convergence iter energy DeltaE RMS-Dens Diis-err time 2287 ---------------- ----- ----------------- --------- --------- --------- ------ 2288 d= 0,ls=0.0,diis 1 -2750.6842864400 -2.75D+03 7.14D-03 5.39D-01 1.5 2289 d= 0,ls=0.0,diis 2 -2750.6877024801 -3.42D-03 1.93D-03 1.76D-03 1.6 2290 d= 0,ls=0.0,diis 3 -2750.6877790376 -7.66D-05 9.09D-04 3.45D-04 1.6 2291 d= 0,ls=0.0,diis 4 -2750.6878210760 -4.20D-05 1.25D-04 6.62D-06 1.6 2292 d= 0,ls=0.0,diis 5 -2750.6878221248 -1.05D-06 8.12D-07 3.52D-10 1.7 2293 d= 0,ls=0.0,diis 6 -2750.6878221248 -3.50D-11 2.88D-08 2.83D-13 1.7 2294 2295 2296 Total DFT energy = -2750.687822124788 2297 One electron energy = -3826.952613879249 2298 Coulomb energy = 1169.058010636156 2299 Exchange-Corr. energy = -92.793218881695 2300 Nuclear repulsion energy = 0.000000000000 2301 2302 Numeric. integr. density = 35.999999986159 2303 2304 Total iterative time = 0.3s 2305 2306 2307 2308 DFT Final Molecular Orbital Analysis 2309 ------------------------------------ 2310 2311 Vector 8 Occ=2.000000D+00 E=-7.338845D+00 2312 MO Center= 1.4D-16, 2.5D-16, -5.2D-17, r^2= 9.7D-02 2313 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2314 ----- ------------ --------------- ----- ------------ --------------- 2315 9 1.002907 1 Kr px 6 -0.413795 1 Kr px 2316 11 -0.379935 1 Kr pz 10 0.198475 1 Kr py 2317 8 0.156760 1 Kr pz 2318 2319 Vector 9 Occ=2.000000D+00 E=-7.338845D+00 2320 MO Center= 1.9D-17, -2.5D-16, -3.3D-18, r^2= 9.7D-02 2321 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2322 ----- ------------ --------------- ----- ------------ --------------- 2323 11 0.875676 1 Kr pz 10 -0.489013 1 Kr py 2324 9 0.428511 1 Kr px 8 -0.361300 1 Kr pz 2325 7 0.201765 1 Kr py 6 -0.176802 1 Kr px 2326 2327 Vector 10 Occ=2.000000D+00 E=-3.200547D+00 2328 MO Center= 5.1D-17, 5.1D-17, -1.2D-16, r^2= 1.1D-01 2329 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2330 ----- ------------ --------------- ----- ------------ --------------- 2331 22 1.228404 1 Kr dyz 20 -1.041288 1 Kr dxz 2332 19 0.324645 1 Kr dxy 18 0.296829 1 Kr dxx 2333 21 -0.151896 1 Kr dyy 2334 2335 Vector 11 Occ=2.000000D+00 E=-3.200547D+00 2336 MO Center= 6.0D-17, -6.9D-17, -1.6D-16, r^2= 1.1D-01 2337 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2338 ----- ------------ --------------- ----- ------------ --------------- 2339 22 1.001354 1 Kr dyz 18 -0.722942 1 Kr dxx 2340 20 0.558127 1 Kr dxz 23 0.503241 1 Kr dzz 2341 21 0.219700 1 Kr dyy 2342 2343 Vector 12 Occ=2.000000D+00 E=-3.200547D+00 2344 MO Center= 3.0D-17, -3.8D-17, -2.3D-17, r^2= 1.1D-01 2345 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2346 ----- ------------ --------------- ----- ------------ --------------- 2347 20 1.237688 1 Kr dxz 18 0.583065 1 Kr dxx 2348 22 0.542356 1 Kr dyz 21 -0.357817 1 Kr dyy 2349 19 0.315488 1 Kr dxy 23 -0.225248 1 Kr dzz 2350 2351 Vector 13 Occ=2.000000D+00 E=-3.200547D+00 2352 MO Center= 1.4D-17, -3.5D-17, -7.4D-17, r^2= 1.1D-01 2353 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2354 ----- ------------ --------------- ----- ------------ --------------- 2355 21 0.884193 1 Kr dyy 23 -0.808370 1 Kr dzz 2356 22 0.212241 1 Kr dyz 20 0.185897 1 Kr dxz 2357 2358 Vector 14 Occ=2.000000D+00 E=-3.200547D+00 2359 MO Center= -6.3D-18, -1.2D-16, 1.0D-17, r^2= 1.1D-01 2360 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2361 ----- ------------ --------------- ----- ------------ --------------- 2362 19 1.660185 1 Kr dxy 22 -0.334873 1 Kr dyz 2363 18 -0.176658 1 Kr dxx 2364 2365 Vector 15 Occ=2.000000D+00 E=-8.467034D-01 2366 MO Center= -2.6D-15, 2.6D-15, 3.2D-15, r^2= 8.3D-01 2367 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2368 ----- ------------ --------------- ----- ------------ --------------- 2369 4 0.666573 1 Kr s 3 0.478825 1 Kr s 2370 5 -0.448331 1 Kr s 2 0.172191 1 Kr s 2371 2372 Vector 16 Occ=2.000000D+00 E=-3.432952D-01 2373 MO Center= 5.3D-15, -2.7D-15, -2.2D-15, r^2= 1.3D+00 2374 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2375 ----- ------------ --------------- ----- ------------ --------------- 2376 12 0.615044 1 Kr px 13 -0.496424 1 Kr py 2377 14 -0.373309 1 Kr pz 9 0.287586 1 Kr px 2378 10 -0.232121 1 Kr py 15 0.196475 1 Kr px 2379 11 -0.174554 1 Kr pz 16 -0.158582 1 Kr py 2380 2381 Vector 17 Occ=2.000000D+00 E=-3.432952D-01 2382 MO Center= -1.1D-15, 1.1D-15, 1.5D-15, r^2= 1.3D+00 2383 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2384 ----- ------------ --------------- ----- ------------ --------------- 2385 13 0.711133 1 Kr py 12 0.488304 1 Kr px 2386 10 0.332515 1 Kr py 9 0.228324 1 Kr px 2387 16 0.227170 1 Kr py 15 0.155988 1 Kr px 2388 2389 Vector 18 Occ=2.000000D+00 E=-3.432952D-01 2390 MO Center= 1.1D-15, 1.1D-15, 3.5D-15, r^2= 1.3D+00 2391 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2392 ----- ------------ --------------- ----- ------------ --------------- 2393 14 0.777683 1 Kr pz 12 0.383868 1 Kr px 2394 11 0.363634 1 Kr pz 17 0.248430 1 Kr pz 2395 9 0.179491 1 Kr px 2396 2397 Vector 19 Occ=0.000000D+00 E= 3.228343D-01 2398 MO Center= 2.2D-14, -5.0D-15, 4.6D-14, r^2= 3.6D+00 2399 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2400 ----- ------------ --------------- ----- ------------ --------------- 2401 17 1.142109 1 Kr pz 14 -1.001340 1 Kr pz 2402 15 0.541349 1 Kr px 12 -0.474626 1 Kr px 2403 11 -0.330076 1 Kr pz 9 -0.156453 1 Kr px 2404 2405 Vector 20 Occ=0.000000D+00 E= 3.228343D-01 2406 MO Center= -9.7D-14, 8.2D-14, 5.4D-14, r^2= 3.6D+00 2407 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2408 ----- ------------ --------------- ----- ------------ --------------- 2409 15 0.892954 1 Kr px 12 -0.782894 1 Kr px 2410 16 -0.750472 1 Kr py 13 0.657973 1 Kr py 2411 17 -0.500839 1 Kr pz 14 0.439108 1 Kr pz 2412 9 -0.258069 1 Kr px 10 0.216891 1 Kr py 2413 2414 Vector 21 Occ=0.000000D+00 E= 3.228343D-01 2415 MO Center= 1.8D-14, 2.5D-14, -6.1D-15, r^2= 3.6D+00 2416 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2417 ----- ------------ --------------- ----- ------------ --------------- 2418 16 1.016988 1 Kr py 13 -0.891640 1 Kr py 2419 15 0.721795 1 Kr px 12 -0.632831 1 Kr px 2420 10 -0.293916 1 Kr py 17 -0.236984 1 Kr pz 2421 9 -0.208603 1 Kr px 14 0.207775 1 Kr pz 2422 2423 Vector 22 Occ=0.000000D+00 E= 3.357377D-01 2424 MO Center= 5.8D-14, -1.0D-13, -9.6D-14, r^2= 2.8D+00 2425 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2426 ----- ------------ --------------- ----- ------------ --------------- 2427 5 3.547932 1 Kr s 4 1.903506 1 Kr s 2428 24 -0.709302 1 Kr dxx 27 -0.709302 1 Kr dyy 2429 29 -0.709302 1 Kr dzz 3 -0.309489 1 Kr s 2430 2 0.193071 1 Kr s 2431 2432 Vector 23 Occ=0.000000D+00 E= 5.387868D-01 2433 MO Center= -1.0D-15, -2.4D-15, -6.6D-16, r^2= 1.2D+00 2434 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2435 ----- ------------ --------------- ----- ------------ --------------- 2436 26 0.878898 1 Kr dxz 27 0.736532 1 Kr dyy 2437 24 -0.678219 1 Kr dxx 28 0.503027 1 Kr dyz 2438 25 0.280438 1 Kr dxy 20 -0.196318 1 Kr dxz 2439 21 -0.164518 1 Kr dyy 18 0.151492 1 Kr dxx 2440 2441 Vector 24 Occ=0.000000D+00 E= 5.387868D-01 2442 MO Center= 8.0D-16, -1.1D-16, -3.2D-15, r^2= 1.2D+00 2443 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2444 ----- ------------ --------------- ----- ------------ --------------- 2445 29 0.995867 1 Kr dzz 24 -0.609135 1 Kr dxx 2446 27 -0.386732 1 Kr dyy 26 -0.250118 1 Kr dxz 2447 23 -0.222445 1 Kr dzz 28 0.168073 1 Kr dyz 2448 2449 Vector 25 Occ=0.000000D+00 E= 5.387868D-01 2450 MO Center= 2.2D-16, 3.7D-16, -1.4D-16, r^2= 1.2D+00 2451 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2452 ----- ------------ --------------- ----- ------------ --------------- 2453 28 1.634888 1 Kr dyz 25 -0.372692 1 Kr dxy 2454 22 -0.365182 1 Kr dyz 24 0.296289 1 Kr dxx 2455 27 -0.246330 1 Kr dyy 2456 2457 Vector 26 Occ=0.000000D+00 E= 5.387868D-01 2458 MO Center= -3.5D-15, 5.7D-16, -1.5D-15, r^2= 1.2D+00 2459 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2460 ----- ------------ --------------- ----- ------------ --------------- 2461 26 1.410797 1 Kr dxz 27 -0.533404 1 Kr dyy 2462 25 0.458362 1 Kr dxy 24 0.336140 1 Kr dxx 2463 20 -0.315127 1 Kr dxz 28 -0.206337 1 Kr dyz 2464 29 0.197264 1 Kr dzz 2465 2466 Vector 27 Occ=0.000000D+00 E= 5.387868D-01 2467 MO Center= 3.1D-16, -4.6D-16, 1.9D-16, r^2= 1.2D+00 2468 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2469 ----- ------------ --------------- ----- ------------ --------------- 2470 25 1.639477 1 Kr dxy 26 -0.536948 1 Kr dxz 2471 19 -0.366207 1 Kr dxy 28 0.345173 1 Kr dyz 2472 2473 Vector 28 Occ=0.000000D+00 E= 1.832464D+00 2474 MO Center= -1.3D-16, 7.3D-17, 2.1D-16, r^2= 1.7D+00 2475 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2476 ----- ------------ --------------- ----- ------------ --------------- 2477 5 4.030404 1 Kr s 24 -1.971722 1 Kr dxx 2478 27 -1.971722 1 Kr dyy 29 -1.971722 1 Kr dzz 2479 3 -0.944196 1 Kr s 4 -0.522355 1 Kr s 2480 2 -0.161929 1 Kr s 2481 2482 2483 Parallel integral file used 4 records with 0 large values 2484 2485 ----------------------- 2486 Performance information 2487 ----------------------- 2488 2489 Timer overhead = 3.00D-07 seconds/call 2490 2491 Nr. of calls CPU time (s) Wall time (s) GFlops 2492 --------------- ------------------- ------------------------------ ------------------- 2493Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 2494dft: 1-e 6 6 6 0.0 0.0 0.0 2.99E-4 3.00E-4 3.01E-4 5.02E-5 0.0 0.0 0.0 2495dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 2496dft: xc 6 6 6 0.29 0.29 0.29 0.29 0.29 0.29 4.90E-2 0.0 0.0 0.0 2497dft:xcrho 42 60 84 4.50E-2 5.07E-2 5.60E-2 4.73E-2 5.02E-2 5.23E-2 6.22E-4 0.0 0.0 0.0 2498dft:tabcd 42 60 84 6.60E-2 6.75E-2 7.00E-2 6.56E-2 6.85E-2 7.13E-2 8.49E-4 0.0 0.0 0.0 2499dft:ebf 42 60 84 3.60E-2 4.27E-2 4.70E-2 4.23E-2 4.31E-2 4.45E-2 5.29E-4 0.0 0.0 0.0 2500dft:excf 42 60 84 7.00E-3 1.00E-2 1.40E-2 9.65E-3 1.03E-2 1.08E-2 1.29E-4 0.0 0.0 0.0 2501dft:diag 7 7 7 2.00E-3 2.00E-3 2.00E-3 9.63E-4 9.64E-4 9.65E-4 1.38E-4 0.0 0.0 0.0 2502dft:vcoul 6 6 6 0.0 0.0 0.0 4.48E-5 4.64E-5 4.82E-5 8.03E-6 0.0 0.0 0.0 2503dft:bld12 6 6 6 0.0 0.0 0.0 7.53E-4 7.55E-4 7.59E-4 1.26E-4 0.0 0.0 0.0 2504dft:diis 6 6 6 2.00E-3 2.00E-3 2.00E-3 2.54E-3 2.54E-3 2.54E-3 4.24E-4 0.0 0.0 0.0 2505dft:fockb 6 6 6 0.29 0.29 0.29 0.29 0.29 0.29 4.91E-2 0.0 0.0 0.0 2506dft:dgemm 49 49 49 2.00E-3 2.75E-3 3.00E-3 1.91E-3 1.97E-3 1.99E-3 4.07E-5 0.0 0.0 0.0 2507dft:scfen 1 1 1 3.00E-3 4.25E-3 5.00E-3 4.68E-3 4.68E-3 4.68E-3 4.68E-3 0.0 0.0 0.0 2508dft:scf 1 1 1 0.42 0.43 0.43 0.44 0.44 0.44 0.44 0.0 0.0 0.0 2509dft:total 1 1 1 0.44 0.45 0.45 0.46 0.46 0.46 0.46 0.0 0.0 0.0 2510 2511 The average no. of pstat calls per process was 3.36D+02 2512 with a timing overhead of 1.01D-04s 2513 2514 2515 Task times cpu: 0.5s wall: 0.5s 2516 2517 2518 NWChem Input Module 2519 ------------------- 2520 2521 2522 2523 NWChem DFT Module 2524 ----------------- 2525 2526 2527 2528 2529 Summary of "ao basis" -> "ao basis" (cartesian) 2530 ------------------------------------------------------------------------------ 2531 Tag Description Shells Functions and Types 2532 ---------------- ------------------------------ ------ --------------------- 2533 Kr user specified 11 29 5s4p2d 2534 2535 2536 Caching 1-el integrals 2537 2538 General Information 2539 ------------------- 2540 SCF calculation type: DFT 2541 Wavefunction type: closed shell. 2542 No. of atoms : 1 2543 No. of electrons : 36 2544 Alpha electrons : 18 2545 Beta electrons : 18 2546 Charge : 0 2547 Spin multiplicity: 1 2548 Use of symmetry is: off; symmetry adaption is: off 2549 Maximum number of iterations: 30 2550 AO basis - number of functions: 29 2551 number of shells: 11 2552 Convergence on energy requested: 1.00D-06 2553 Convergence on density requested: 1.00D-05 2554 Convergence on gradient requested: 5.00D-04 2555 2556 XC Information 2557 -------------- 2558 Slater Exchange Functional 1.000 local 2559 VWN V Correlation Functional 1.000 local 2560 2561 Grid Information 2562 ---------------- 2563 Grid used for XC integration: medium 2564 Radial quadrature: Mura-Knowles 2565 Angular quadrature: Lebedev. 2566 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 2567 --- ---------- --------- --------- --------- 2568 Kr 1.15 112 5.0 590 2569 Grid pruning is: on 2570 Number of quadrature shells: 112 2571 Spatial weights used: Erf1 2572 2573 Convergence Information 2574 ----------------------- 2575 Convergence aids based upon iterative change in 2576 total energy or number of iterations. 2577 Levelshifting, if invoked, occurs when the 2578 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 2579 DIIS, if invoked, will attempt to extrapolate 2580 using up to (NFOCK): 10 stored Fock matrices. 2581 2582 Damping( 0%) Levelshifting(0.5) DIIS 2583 --------------- ------------------- --------------- 2584 dE on: start ASAP start 2585 dE off: 2 iters 30 iters 30 iters 2586 2587 2588 Screening Tolerance Information 2589 ------------------------------- 2590 Density screening/tol_rho: 1.00D-10 2591 AO Gaussian exp screening on grid/accAOfunc: 14 2592 CD Gaussian exp screening on grid/accCDfunc: 20 2593 XC Gaussian exp screening on grid/accXCfunc: 20 2594 Schwarz screening/accCoul: 1.00D-08 2595 2596 ================================== 2597 === Current Density Functional === 2598 ================================== 2599 2600 0.21000000 Hartree-Fock Exchange 2601 1.00000000 B97-1 Exchange (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) 2602 2603 Superposition of Atomic Density Guess 2604 ------------------------------------- 2605 2606 Sum of atomic energies: -2751.43658543 2607 2608 Non-variational initial energy 2609 ------------------------------ 2610 2611 Total energy = -2751.436585 2612 1-e energy = -3827.731820 2613 2-e energy = 1076.295235 2614 HOMO = -0.525439 2615 LUMO = 0.441898 2616 2617 Time after variat. SCF: 1.9 2618 Time prior to 1st pass: 1.9 2619 2620 #quartets = 2.211D+03 #integrals = 1.726D+04 #direct = 0.0% #cached =100.0% 2621 2622 2623 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 2624 Record size in doubles = 65536 No. of integs per rec = 43688 2625 Max. records in memory = 2 Max. records in file = 47499998 2626 No. of bits per label = 8 No. of bits per value = 64 2627 2628 2629File balance: exchanges= 0 moved= 0 time= 0.0 2630 2631 2632 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 2633 Record size in doubles = 12289 No. of grid_pts per rec = 3070 2634 Max. records in memory = 7 Max. recs in file = 253312716 2635 2636 2637 Memory utilization after 1st SCF pass: 2638 Heap Space remaining (MW): 12.89 12885716 2639 Stack Space remaining (MW): 13.11 13106953 2640 2641 convergence iter energy DeltaE RMS-Dens Diis-err time 2642 ---------------- ----- ----------------- --------- --------- --------- ------ 2643 d= 0,ls=0.0,diis 1 -2750.7107662654 -2.75D+03 7.21D-03 4.69D-01 2.0 2644 d= 0,ls=0.0,diis 2 -2750.7141130743 -3.35D-03 2.24D-03 2.08D-03 2.0 2645 d= 0,ls=0.0,diis 3 -2750.7142123660 -9.93D-05 1.02D-03 4.44D-04 2.1 2646 d= 0,ls=0.0,diis 4 -2750.7142678552 -5.55D-05 1.20D-04 6.09D-06 2.1 2647 d= 0,ls=0.0,diis 5 -2750.7142688189 -9.64D-07 9.26D-07 4.32D-10 2.1 2648 2649 2650 Total DFT energy = -2750.714268818910 2651 One electron energy = -3826.868529883087 2652 Coulomb energy = 1168.971223473025 2653 Exchange-Corr. energy = -92.816962408847 2654 Nuclear repulsion energy = 0.000000000000 2655 2656 Numeric. integr. density = 35.999999986045 2657 2658 Total iterative time = 0.3s 2659 2660 2661 2662 DFT Final Molecular Orbital Analysis 2663 ------------------------------------ 2664 2665 Vector 8 Occ=2.000000D+00 E=-7.355836D+00 2666 MO Center= -3.2D-17, 8.8D-18, 2.8D-16, r^2= 9.7D-02 2667 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2668 ----- ------------ --------------- ----- ------------ --------------- 2669 11 1.070228 1 Kr pz 8 -0.441596 1 Kr pz 2670 9 -0.196941 1 Kr px 2671 2672 Vector 9 Occ=2.000000D+00 E=-7.355836D+00 2673 MO Center= 1.3D-16, -1.1D-18, 4.1D-17, r^2= 9.7D-02 2674 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2675 ----- ------------ --------------- ----- ------------ --------------- 2676 9 1.069642 1 Kr px 6 -0.441354 1 Kr px 2677 11 0.190217 1 Kr pz 2678 2679 Vector 10 Occ=2.000000D+00 E=-3.209225D+00 2680 MO Center= -5.8D-17, 3.5D-17, -8.7D-17, r^2= 1.1D-01 2681 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2682 ----- ------------ --------------- ----- ------------ --------------- 2683 20 1.403436 1 Kr dxz 22 -0.839515 1 Kr dyz 2684 19 -0.519517 1 Kr dxy 2685 2686 Vector 11 Occ=2.000000D+00 E=-3.209225D+00 2687 MO Center= -4.2D-18, -3.8D-17, -1.4D-17, r^2= 1.1D-01 2688 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2689 ----- ------------ --------------- ----- ------------ --------------- 2690 19 1.605013 1 Kr dxy 20 0.613842 1 Kr dxz 2691 2692 Vector 12 Occ=2.000000D+00 E=-3.209225D+00 2693 MO Center= 3.1D-17, 8.6D-17, -2.2D-17, r^2= 1.1D-01 2694 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2695 ----- ------------ --------------- ----- ------------ --------------- 2696 22 1.500313 1 Kr dyz 20 0.769646 1 Kr dxz 2697 19 -0.309979 1 Kr dxy 2698 2699 Vector 13 Occ=2.000000D+00 E=-3.209225D+00 2700 MO Center= 2.6D-17, -1.9D-17, -1.9D-16, r^2= 1.1D-01 2701 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2702 ----- ------------ --------------- ----- ------------ --------------- 2703 23 0.956405 1 Kr dzz 18 -0.705510 1 Kr dxx 2704 21 -0.250894 1 Kr dyy 2705 2706 Vector 14 Occ=2.000000D+00 E=-3.209225D+00 2707 MO Center= -1.9D-16, -7.4D-17, -9.8D-18, r^2= 1.1D-01 2708 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2709 ----- ------------ --------------- ----- ------------ --------------- 2710 21 0.956187 1 Kr dyy 18 -0.690560 1 Kr dxx 2711 23 -0.265626 1 Kr dzz 2712 2713 Vector 15 Occ=2.000000D+00 E=-8.520726D-01 2714 MO Center= 1.1D-16, 5.6D-18, -4.4D-16, r^2= 8.3D-01 2715 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2716 ----- ------------ --------------- ----- ------------ --------------- 2717 4 0.665603 1 Kr s 3 0.478623 1 Kr s 2718 5 -0.449158 1 Kr s 2 0.172003 1 Kr s 2719 2720 Vector 16 Occ=2.000000D+00 E=-3.462591D-01 2721 MO Center= 3.8D-16, -7.0D-16, -3.2D-16, r^2= 1.3D+00 2722 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2723 ----- ------------ --------------- ----- ------------ --------------- 2724 13 0.857091 1 Kr py 10 0.400886 1 Kr py 2725 16 0.275232 1 Kr py 14 0.160395 1 Kr pz 2726 2727 Vector 17 Occ=2.000000D+00 E=-3.462591D-01 2728 MO Center= -8.4D-16, 9.5D-16, -2.1D-15, r^2= 1.3D+00 2729 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2730 ----- ------------ --------------- ----- ------------ --------------- 2731 14 0.838564 1 Kr pz 11 0.392221 1 Kr pz 2732 17 0.269283 1 Kr pz 12 0.193844 1 Kr px 2733 2734 Vector 18 Occ=2.000000D+00 E=-3.462591D-01 2735 MO Center= -6.6D-16, 1.9D-15, 4.0D-15, r^2= 1.3D+00 2736 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2737 ----- ------------ --------------- ----- ------------ --------------- 2738 12 0.850150 1 Kr px 9 0.397640 1 Kr px 2739 15 0.273003 1 Kr px 14 -0.182780 1 Kr pz 2740 2741 Vector 19 Occ=0.000000D+00 E= 3.244452D-01 2742 MO Center= -1.1D-14, 3.9D-14, -2.3D-14, r^2= 3.6D+00 2743 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2744 ----- ------------ --------------- ----- ------------ --------------- 2745 16 1.061836 1 Kr py 13 -0.931803 1 Kr py 2746 17 -0.625022 1 Kr pz 14 0.548482 1 Kr pz 2747 10 -0.307234 1 Kr py 15 -0.304347 1 Kr px 2748 12 0.267076 1 Kr px 11 0.180846 1 Kr pz 2749 2750 Vector 20 Occ=0.000000D+00 E= 3.244452D-01 2751 MO Center= 2.1D-14, 2.1D-14, 2.5D-14, r^2= 3.6D+00 2752 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2753 ----- ------------ --------------- ----- ------------ --------------- 2754 17 0.830133 1 Kr pz 14 -0.728475 1 Kr pz 2755 16 0.682232 1 Kr py 15 0.675436 1 Kr px 2756 13 -0.598685 1 Kr py 12 -0.592722 1 Kr px 2757 11 -0.240193 1 Kr pz 10 -0.197399 1 Kr py 2758 9 -0.195432 1 Kr px 2759 2760 Vector 21 Occ=0.000000D+00 E= 3.244452D-01 2761 MO Center= 2.0D-14, -3.3D-15, -1.4D-14, r^2= 3.6D+00 2762 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2763 ----- ------------ --------------- ----- ------------ --------------- 2764 15 1.030502 1 Kr px 12 -0.904306 1 Kr px 2765 17 -0.728698 1 Kr pz 14 0.639461 1 Kr pz 2766 9 -0.298168 1 Kr px 11 0.210843 1 Kr pz 2767 2768 Vector 22 Occ=0.000000D+00 E= 3.374824D-01 2769 MO Center= -2.8D-14, -5.7D-14, 1.3D-14, r^2= 2.8D+00 2770 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2771 ----- ------------ --------------- ----- ------------ --------------- 2772 5 3.552836 1 Kr s 4 1.903087 1 Kr s 2773 24 -0.711814 1 Kr dxx 27 -0.711814 1 Kr dyy 2774 29 -0.711814 1 Kr dzz 3 -0.310248 1 Kr s 2775 2 0.192874 1 Kr s 2776 2777 Vector 23 Occ=0.000000D+00 E= 5.427315D-01 2778 MO Center= -6.7D-16, -2.3D-16, 1.0D-15, r^2= 1.2D+00 2779 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2780 ----- ------------ --------------- ----- ------------ --------------- 2781 29 0.912735 1 Kr dzz 24 -0.683407 1 Kr dxx 2782 26 -0.626089 1 Kr dxz 27 -0.229328 1 Kr dyy 2783 23 -0.203927 1 Kr dzz 18 0.152690 1 Kr dxx 2784 2785 Vector 24 Occ=0.000000D+00 E= 5.427315D-01 2786 MO Center= -1.7D-15, 2.2D-15, -8.2D-16, r^2= 1.2D+00 2787 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2788 ----- ------------ --------------- ----- ------------ --------------- 2789 27 0.959529 1 Kr dyy 24 -0.582640 1 Kr dxx 2790 26 -0.469033 1 Kr dxz 29 -0.376889 1 Kr dzz 2791 25 0.240537 1 Kr dxy 21 -0.214382 1 Kr dyy 2792 28 -0.183251 1 Kr dyz 2793 2794 Vector 25 Occ=0.000000D+00 E= 5.427315D-01 2795 MO Center= -1.1D-16, -2.4D-16, -2.7D-16, r^2= 1.2D+00 2796 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2797 ----- ------------ --------------- ----- ------------ --------------- 2798 28 1.217295 1 Kr dyz 26 1.061009 1 Kr dxz 2799 24 -0.408211 1 Kr dxx 22 -0.271973 1 Kr dyz 2800 20 -0.237055 1 Kr dxz 27 0.214817 1 Kr dyy 2801 29 0.193394 1 Kr dzz 2802 2803 Vector 26 Occ=0.000000D+00 E= 5.427315D-01 2804 MO Center= 1.9D-15, -2.0D-17, -5.5D-16, r^2= 1.2D+00 2805 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2806 ----- ------------ --------------- ----- ------------ --------------- 2807 28 1.128870 1 Kr dyz 26 -0.930498 1 Kr dxz 2808 25 0.886619 1 Kr dxy 22 -0.252217 1 Kr dyz 2809 24 0.251383 1 Kr dxx 20 0.207896 1 Kr dxz 2810 19 -0.198092 1 Kr dxy 2811 2812 Vector 27 Occ=0.000000D+00 E= 5.427315D-01 2813 MO Center= -2.5D-16, -3.1D-15, -7.4D-16, r^2= 1.2D+00 2814 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2815 ----- ------------ --------------- ----- ------------ --------------- 2816 25 1.503045 1 Kr dxy 26 0.715758 1 Kr dxz 2817 28 -0.559028 1 Kr dyz 19 -0.335817 1 Kr dxy 2818 20 -0.159918 1 Kr dxz 2819 2820 Vector 28 Occ=0.000000D+00 E= 1.838051D+00 2821 MO Center= -2.3D-16, -2.6D-16, -2.4D-16, r^2= 1.7D+00 2822 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2823 ----- ------------ --------------- ----- ------------ --------------- 2824 5 4.026092 1 Kr s 24 -1.970870 1 Kr dxx 2825 27 -1.970870 1 Kr dyy 29 -1.970870 1 Kr dzz 2826 3 -0.943446 1 Kr s 4 -0.524974 1 Kr s 2827 2 -0.162180 1 Kr s 2828 2829 2830 Parallel integral file used 4 records with 0 large values 2831 2832 ----------------------- 2833 Performance information 2834 ----------------------- 2835 2836 Timer overhead = 2.00D-07 seconds/call 2837 2838 Nr. of calls CPU time (s) Wall time (s) GFlops 2839 --------------- ------------------- ------------------------------ ------------------- 2840Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 2841dft: 1-e 5 5 5 0.0 0.0 0.0 2.43E-4 2.47E-4 2.49E-4 4.98E-5 0.0 0.0 0.0 2842dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 2843dft: xc 5 5 5 0.26 0.26 0.26 0.27 0.27 0.27 5.32E-2 0.0 0.0 0.0 2844dft:xcrho 35 50 60 4.00E-2 4.12E-2 4.40E-2 4.02E-2 4.16E-2 4.31E-2 7.18E-4 0.0 0.0 0.0 2845dft:tabcd 35 50 60 5.30E-2 5.85E-2 6.50E-2 5.59E-2 5.78E-2 6.03E-2 1.00E-3 0.0 0.0 0.0 2846dft:ebf 35 50 60 3.20E-2 3.50E-2 3.70E-2 3.33E-2 3.60E-2 3.98E-2 6.63E-4 0.0 0.0 0.0 2847dft:excf 35 50 60 5.00E-3 8.50E-3 1.10E-2 8.28E-3 8.54E-3 8.69E-3 1.45E-4 0.0 0.0 0.0 2848dft:diag 6 6 6 0.0 0.0 0.0 8.14E-4 8.15E-4 8.17E-4 1.36E-4 0.0 0.0 0.0 2849dft:vcoul 5 5 5 0.0 0.0 0.0 3.89E-5 4.05E-5 4.22E-5 8.44E-6 0.0 0.0 0.0 2850dft:bld12 5 5 5 0.0 0.0 0.0 6.25E-4 6.26E-4 6.28E-4 1.26E-4 0.0 0.0 0.0 2851dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.12E-3 2.12E-3 2.12E-3 4.24E-4 0.0 0.0 0.0 2852dft:fockb 5 5 5 0.26 0.26 0.26 0.27 0.27 0.27 5.33E-2 0.0 0.0 0.0 2853dft:dgemm 41 41 41 3.00E-3 3.50E-3 4.00E-3 1.62E-3 1.67E-3 1.69E-3 4.11E-5 0.0 0.0 0.0 2854dft:scfen 1 1 1 3.00E-3 4.25E-3 5.00E-3 4.54E-3 4.54E-3 4.54E-3 4.54E-3 0.0 0.0 0.0 2855dft:scf 1 1 1 0.40 0.40 0.40 0.41 0.41 0.41 0.41 0.0 0.0 0.0 2856dft:total 1 1 1 0.42 0.42 0.42 0.43 0.43 0.43 0.43 0.0 0.0 0.0 2857 2858 The average no. of pstat calls per process was 2.81D+02 2859 with a timing overhead of 5.62D-05s 2860 2861 2862 Task times cpu: 0.4s wall: 0.4s 2863 2864 2865 NWChem Input Module 2866 ------------------- 2867 2868 2869 2870 NWChem DFT Module 2871 ----------------- 2872 2873 2874 2875 2876 Summary of "ao basis" -> "ao basis" (cartesian) 2877 ------------------------------------------------------------------------------ 2878 Tag Description Shells Functions and Types 2879 ---------------- ------------------------------ ------ --------------------- 2880 Kr user specified 11 29 5s4p2d 2881 2882 2883 Caching 1-el integrals 2884 2885 General Information 2886 ------------------- 2887 SCF calculation type: DFT 2888 Wavefunction type: closed shell. 2889 No. of atoms : 1 2890 No. of electrons : 36 2891 Alpha electrons : 18 2892 Beta electrons : 18 2893 Charge : 0 2894 Spin multiplicity: 1 2895 Use of symmetry is: off; symmetry adaption is: off 2896 Maximum number of iterations: 30 2897 AO basis - number of functions: 29 2898 number of shells: 11 2899 Convergence on energy requested: 1.00D-06 2900 Convergence on density requested: 1.00D-05 2901 Convergence on gradient requested: 5.00D-04 2902 2903 XC Information 2904 -------------- 2905 Slater Exchange Functional 1.000 local 2906 VWN V Correlation Functional 1.000 local 2907 2908 Grid Information 2909 ---------------- 2910 Grid used for XC integration: medium 2911 Radial quadrature: Mura-Knowles 2912 Angular quadrature: Lebedev. 2913 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 2914 --- ---------- --------- --------- --------- 2915 Kr 1.15 112 5.0 590 2916 Grid pruning is: on 2917 Number of quadrature shells: 112 2918 Spatial weights used: Erf1 2919 2920 Convergence Information 2921 ----------------------- 2922 Convergence aids based upon iterative change in 2923 total energy or number of iterations. 2924 Levelshifting, if invoked, occurs when the 2925 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 2926 DIIS, if invoked, will attempt to extrapolate 2927 using up to (NFOCK): 10 stored Fock matrices. 2928 2929 Damping( 0%) Levelshifting(0.5) DIIS 2930 --------------- ------------------- --------------- 2931 dE on: start ASAP start 2932 dE off: 2 iters 30 iters 30 iters 2933 2934 2935 Screening Tolerance Information 2936 ------------------------------- 2937 Density screening/tol_rho: 1.00D-10 2938 AO Gaussian exp screening on grid/accAOfunc: 14 2939 CD Gaussian exp screening on grid/accCDfunc: 20 2940 XC Gaussian exp screening on grid/accXCfunc: 20 2941 Schwarz screening/accCoul: 1.00D-08 2942 2943 ================================== 2944 === Current Density Functional === 2945 ================================== 2946 2947 1.00000000 MPW91 Exchange (Y Zhao, DG Truhlar, J.Phys.Chem.A 109, 5656 (2005) doi:10.1021/jp050536c) 2948 2949 Superposition of Atomic Density Guess 2950 ------------------------------------- 2951 2952 Sum of atomic energies: -2751.43658543 2953 2954 Non-variational initial energy 2955 ------------------------------ 2956 2957 Total energy = -2751.436585 2958 1-e energy = -3827.731820 2959 2-e energy = 1076.295235 2960 HOMO = -0.525439 2961 LUMO = 0.441898 2962 2963 Time after variat. SCF: 2.3 2964 Time prior to 1st pass: 2.3 2965 2966 #quartets = 2.211D+03 #integrals = 1.726D+04 #direct = 0.0% #cached =100.0% 2967 2968 2969 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 2970 Record size in doubles = 65536 No. of integs per rec = 43688 2971 Max. records in memory = 2 Max. records in file = 47499998 2972 No. of bits per label = 8 No. of bits per value = 64 2973 2974 2975File balance: exchanges= 0 moved= 0 time= 0.0 2976 2977 2978 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 2979 Record size in doubles = 12289 No. of grid_pts per rec = 3070 2980 Max. records in memory = 7 Max. recs in file = 253312716 2981 2982 2983 Memory utilization after 1st SCF pass: 2984 Heap Space remaining (MW): 12.89 12885716 2985 Stack Space remaining (MW): 13.11 13106953 2986 2987 convergence iter energy DeltaE RMS-Dens Diis-err time 2988 ---------------- ----- ----------------- --------- --------- --------- ------ 2989 d= 0,ls=0.0,diis 1 -2751.5600533208 -2.75D+03 9.86D-03 7.21D-01 2.4 2990 d= 0,ls=0.0,diis 2 -2751.5660960149 -6.04D-03 3.14D-03 3.88D-03 2.5 2991 d= 0,ls=0.0,diis 3 -2751.5662073720 -1.11D-04 1.77D-03 1.14D-03 2.5 2992 d= 0,ls=0.0,diis 4 -2751.5663496040 -1.42D-04 3.09D-04 3.55D-05 2.5 2993 d= 0,ls=0.0,diis 5 -2751.5663556901 -6.09D-06 1.53D-06 7.21D-10 2.6 2994 d= 0,ls=0.0,diis 6 -2751.5663556902 -1.42D-10 2.22D-09 1.35D-15 2.6 2995 2996 2997 Total DFT energy = -2751.566355690228 2998 One electron energy = -3826.714946076744 2999 Coulomb energy = 1168.805078676599 3000 Exchange-Corr. energy = -93.656488290084 3001 Nuclear repulsion energy = 0.000000000000 3002 3003 Numeric. integr. density = 35.999999985859 3004 3005 Total iterative time = 0.3s 3006 3007 3008 3009 DFT Final Molecular Orbital Analysis 3010 ------------------------------------ 3011 3012 Vector 8 Occ=2.000000D+00 E=-7.096854D+00 3013 MO Center= 3.2D-17, 1.0D-17, -2.3D-16, r^2= 9.8D-02 3014 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3015 ----- ------------ --------------- ----- ------------ --------------- 3016 11 0.844454 1 Kr pz 9 -0.604084 1 Kr px 3017 8 -0.348178 1 Kr pz 10 0.331178 1 Kr py 3018 6 0.249070 1 Kr px 3019 3020 Vector 9 Occ=2.000000D+00 E=-7.096854D+00 3021 MO Center= 1.9D-16, 1.8D-16, 1.6D-16, r^2= 9.8D-02 3022 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3023 ----- ------------ --------------- ----- ------------ --------------- 3024 9 0.805575 1 Kr px 10 0.662221 1 Kr py 3025 6 -0.332148 1 Kr px 11 0.316561 1 Kr pz 3026 7 -0.273041 1 Kr py 3027 3028 Vector 10 Occ=2.000000D+00 E=-3.051977D+00 3029 MO Center= 1.1D-17, -2.5D-18, -2.4D-17, r^2= 1.1D-01 3030 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3031 ----- ------------ --------------- ----- ------------ --------------- 3032 20 1.049803 1 Kr dxz 22 -0.996909 1 Kr dyz 3033 19 -0.921964 1 Kr dxy 3034 3035 Vector 11 Occ=2.000000D+00 E=-3.051977D+00 3036 MO Center= 1.4D-17, 2.5D-17, 1.9D-17, r^2= 1.1D-01 3037 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3038 ----- ------------ --------------- ----- ------------ --------------- 3039 19 1.347700 1 Kr dxy 20 1.003056 1 Kr dxz 3040 22 -0.189087 1 Kr dyz 18 0.179788 1 Kr dxx 3041 3042 Vector 12 Occ=2.000000D+00 E=-3.051977D+00 3043 MO Center= -4.3D-18, -1.6D-17, -5.1D-17, r^2= 1.1D-01 3044 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3045 ----- ------------ --------------- ----- ------------ --------------- 3046 22 1.360651 1 Kr dyz 20 0.888350 1 Kr dxz 3047 19 -0.419132 1 Kr dxy 21 0.208769 1 Kr dyy 3048 18 -0.163055 1 Kr dxx 3049 3050 Vector 13 Occ=2.000000D+00 E=-3.051977D+00 3051 MO Center= -1.5D-17, 5.1D-17, 5.3D-17, r^2= 1.1D-01 3052 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3053 ----- ------------ --------------- ----- ------------ --------------- 3054 21 0.967492 1 Kr dyy 23 -0.510460 1 Kr dzz 3055 18 -0.457032 1 Kr dxx 22 -0.233717 1 Kr dyz 3056 19 0.225079 1 Kr dxy 20 -0.210876 1 Kr dxz 3057 3058 Vector 14 Occ=2.000000D+00 E=-3.051977D+00 3059 MO Center= 1.0D-16, -2.0D-17, 6.0D-17, r^2= 1.1D-01 3060 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3061 ----- ------------ --------------- ----- ------------ --------------- 3062 18 0.847884 1 Kr dxx 23 -0.839838 1 Kr dzz 3063 19 -0.260933 1 Kr dxy 22 0.158605 1 Kr dyz 3064 3065 Vector 15 Occ=2.000000D+00 E=-7.780265D-01 3066 MO Center= -2.7D-15, -1.3D-15, 8.1D-16, r^2= 8.2D-01 3067 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3068 ----- ------------ --------------- ----- ------------ --------------- 3069 4 0.676599 1 Kr s 3 0.485017 1 Kr s 3070 5 -0.459663 1 Kr s 2 0.174964 1 Kr s 3071 3072 Vector 16 Occ=2.000000D+00 E=-3.042863D-01 3073 MO Center= 6.2D-17, 1.3D-15, -1.5D-15, r^2= 1.3D+00 3074 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3075 ----- ------------ --------------- ----- ------------ --------------- 3076 13 0.689547 1 Kr py 14 -0.531661 1 Kr pz 3077 10 0.323777 1 Kr py 11 -0.249641 1 Kr pz 3078 16 0.223332 1 Kr py 17 -0.172195 1 Kr pz 3079 3080 Vector 17 Occ=2.000000D+00 E=-3.042863D-01 3081 MO Center= 7.8D-16, -5.1D-16, -3.2D-16, r^2= 1.3D+00 3082 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3083 ----- ------------ --------------- ----- ------------ --------------- 3084 12 0.869215 1 Kr px 9 0.408140 1 Kr px 3085 15 0.281523 1 Kr px 3086 3087 Vector 18 Occ=2.000000D+00 E=-3.042863D-01 3088 MO Center= -8.1D-16, -5.3D-16, 4.7D-16, r^2= 1.3D+00 3089 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3090 ----- ------------ --------------- ----- ------------ --------------- 3091 14 0.690254 1 Kr pz 13 0.529525 1 Kr py 3092 11 0.324109 1 Kr pz 10 0.248638 1 Kr py 3093 17 0.223561 1 Kr pz 16 0.171503 1 Kr py 3094 3095 Vector 19 Occ=0.000000D+00 E= 2.858237D-01 3096 MO Center= 2.5D-15, -2.3D-15, 4.1D-14, r^2= 3.6D+00 3097 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3098 ----- ------------ --------------- ----- ------------ --------------- 3099 17 1.264302 1 Kr pz 14 -1.111124 1 Kr pz 3100 11 -0.367607 1 Kr pz 3101 3102 Vector 20 Occ=0.000000D+00 E= 2.858237D-01 3103 MO Center= 9.4D-15, -5.5D-14, -3.5D-15, r^2= 3.6D+00 3104 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3105 ----- ------------ --------------- ----- ------------ --------------- 3106 16 1.248650 1 Kr py 13 -1.097368 1 Kr py 3107 10 -0.363056 1 Kr py 15 -0.210286 1 Kr px 3108 12 0.184809 1 Kr px 3109 3110 Vector 21 Occ=0.000000D+00 E= 2.858237D-01 3111 MO Center= -1.3D-13, -2.3D-14, 7.1D-15, r^2= 3.6D+00 3112 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3113 ----- ------------ --------------- ----- ------------ --------------- 3114 15 1.248490 1 Kr px 12 -1.097228 1 Kr px 3115 9 -0.363010 1 Kr px 16 0.214731 1 Kr py 3116 13 -0.188715 1 Kr py 3117 3118 Vector 22 Occ=0.000000D+00 E= 2.948196D-01 3119 MO Center= 1.2D-13, 8.0D-14, -4.5D-14, r^2= 2.7D+00 3120 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3121 ----- ------------ --------------- ----- ------------ --------------- 3122 5 3.517527 1 Kr s 4 1.905410 1 Kr s 3123 24 -0.693605 1 Kr dxx 27 -0.693605 1 Kr dyy 3124 29 -0.693605 1 Kr dzz 3 -0.303866 1 Kr s 3125 2 0.194443 1 Kr s 3126 3127 Vector 23 Occ=0.000000D+00 E= 4.975475D-01 3128 MO Center= 2.3D-16, 3.2D-17, -6.6D-16, r^2= 1.2D+00 3129 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3130 ----- ------------ --------------- ----- ------------ --------------- 3131 29 1.006488 1 Kr dzz 24 -0.520935 1 Kr dxx 3132 27 -0.485553 1 Kr dyy 25 0.239222 1 Kr dxy 3133 23 -0.226481 1 Kr dzz 3134 3135 Vector 24 Occ=0.000000D+00 E= 4.975475D-01 3136 MO Center= 7.0D-16, -3.5D-16, -1.1D-16, r^2= 1.2D+00 3137 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3138 ----- ------------ --------------- ----- ------------ --------------- 3139 27 -0.810752 1 Kr dyy 24 0.755091 1 Kr dxx 3140 28 0.746566 1 Kr dyz 26 -0.310985 1 Kr dxz 3141 21 0.182436 1 Kr dyy 18 -0.169911 1 Kr dxx 3142 22 -0.167993 1 Kr dyz 3143 3144 Vector 25 Occ=0.000000D+00 E= 4.975475D-01 3145 MO Center= 3.0D-16, -1.7D-16, 1.3D-16, r^2= 1.2D+00 3146 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3147 ----- ------------ --------------- ----- ------------ --------------- 3148 28 1.488600 1 Kr dyz 26 -0.480899 1 Kr dxz 3149 24 -0.434172 1 Kr dxx 27 0.376881 1 Kr dyy 3150 22 -0.334966 1 Kr dyz 3151 3152 Vector 26 Occ=0.000000D+00 E= 4.975475D-01 3153 MO Center= 4.9D-16, 4.3D-16, -1.2D-16, r^2= 1.2D+00 3154 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3155 ----- ------------ --------------- ----- ------------ --------------- 3156 25 1.704987 1 Kr dxy 19 -0.383658 1 Kr dxy 3157 26 -0.373749 1 Kr dxz 3158 3159 Vector 27 Occ=0.000000D+00 E= 4.975475D-01 3160 MO Center= -1.8D-16, -1.5D-16, 1.5D-15, r^2= 1.2D+00 3161 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3162 ----- ------------ --------------- ----- ------------ --------------- 3163 26 1.626191 1 Kr dxz 28 0.558502 1 Kr dyz 3164 25 0.387713 1 Kr dxy 20 -0.365927 1 Kr dxz 3165 3166 Vector 28 Occ=0.000000D+00 E= 1.759768D+00 3167 MO Center= -5.0D-17, 1.4D-16, -4.3D-17, r^2= 1.7D+00 3168 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3169 ----- ------------ --------------- ----- ------------ --------------- 3170 5 4.055180 1 Kr s 24 -1.977008 1 Kr dxx 3171 27 -1.977008 1 Kr dyy 29 -1.977008 1 Kr dzz 3172 3 -0.947394 1 Kr s 4 -0.502831 1 Kr s 3173 2 -0.160021 1 Kr s 3174 3175 3176 Parallel integral file used 4 records with 0 large values 3177 3178 ----------------------- 3179 Performance information 3180 ----------------------- 3181 3182 Timer overhead = 4.00D-07 seconds/call 3183 3184 Nr. of calls CPU time (s) Wall time (s) GFlops 3185 --------------- ------------------- ------------------------------ ------------------- 3186Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 3187dft: 1-e 6 6 6 0.0 7.50E-4 1.00E-3 2.99E-4 3.01E-4 3.03E-4 5.05E-5 0.0 0.0 0.0 3188dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 3189dft: xc 6 6 6 0.30 0.30 0.30 0.30 0.30 0.30 5.08E-2 0.0 0.0 0.0 3190dft:xcrho 48 60 72 5.00E-2 5.15E-2 5.40E-2 4.78E-2 5.05E-2 5.22E-2 7.25E-4 0.0 0.0 0.0 3191dft:tabcd 48 60 72 6.80E-2 7.02E-2 7.20E-2 6.81E-2 6.99E-2 7.10E-2 9.86E-4 0.0 0.0 0.0 3192dft:ebf 48 60 72 4.10E-2 4.37E-2 4.70E-2 4.06E-2 4.35E-2 4.66E-2 6.47E-4 0.0 0.0 0.0 3193dft:excf 48 60 72 1.10E-2 1.37E-2 1.70E-2 1.42E-2 1.51E-2 1.59E-2 2.21E-4 0.0 0.0 0.0 3194dft:diag 7 7 7 1.00E-3 1.75E-3 2.00E-3 9.67E-4 9.69E-4 9.70E-4 1.39E-4 0.0 0.0 0.0 3195dft:vcoul 6 6 6 0.0 0.0 0.0 4.51E-5 4.73E-5 4.98E-5 8.30E-6 0.0 0.0 0.0 3196dft:bld12 6 6 6 2.00E-3 2.00E-3 2.00E-3 7.66E-4 7.68E-4 7.70E-4 1.28E-4 0.0 0.0 0.0 3197dft:diis 6 6 6 2.00E-3 2.00E-3 2.00E-3 2.53E-3 2.54E-3 2.54E-3 4.23E-4 0.0 0.0 0.0 3198dft:fockb 6 6 6 0.30 0.30 0.30 0.31 0.31 0.31 5.09E-2 0.0 0.0 0.0 3199dft:dgemm 49 49 49 9.99E-4 9.99E-4 1.00E-3 1.91E-3 1.96E-3 1.98E-3 4.05E-5 0.0 0.0 0.0 3200dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 4.52E-3 4.52E-3 4.52E-3 4.52E-3 0.0 0.0 0.0 3201dft:scf 1 1 1 0.43 0.44 0.44 0.45 0.45 0.45 0.45 0.0 0.0 0.0 3202dft:total 1 1 1 0.45 0.46 0.46 0.47 0.47 0.47 0.47 0.0 0.0 0.0 3203 3204 The average no. of pstat calls per process was 3.36D+02 3205 with a timing overhead of 1.34D-04s 3206 3207 3208 Task times cpu: 0.5s wall: 0.5s 3209 3210 3211 NWChem Input Module 3212 ------------------- 3213 3214 3215 3216 NWChem DFT Module 3217 ----------------- 3218 3219 3220 3221 3222 Summary of "ao basis" -> "ao basis" (cartesian) 3223 ------------------------------------------------------------------------------ 3224 Tag Description Shells Functions and Types 3225 ---------------- ------------------------------ ------ --------------------- 3226 Kr user specified 11 29 5s4p2d 3227 3228 3229 Caching 1-el integrals 3230 3231 General Information 3232 ------------------- 3233 SCF calculation type: DFT 3234 Wavefunction type: closed shell. 3235 No. of atoms : 1 3236 No. of electrons : 36 3237 Alpha electrons : 18 3238 Beta electrons : 18 3239 Charge : 0 3240 Spin multiplicity: 1 3241 Use of symmetry is: off; symmetry adaption is: off 3242 Maximum number of iterations: 30 3243 AO basis - number of functions: 29 3244 number of shells: 11 3245 Convergence on energy requested: 1.00D-06 3246 Convergence on density requested: 1.00D-05 3247 Convergence on gradient requested: 5.00D-04 3248 3249 XC Information 3250 -------------- 3251 Slater Exchange Functional 1.000 local 3252 VWN V Correlation Functional 1.000 local 3253 3254 Grid Information 3255 ---------------- 3256 Grid used for XC integration: medium 3257 Radial quadrature: Mura-Knowles 3258 Angular quadrature: Lebedev. 3259 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 3260 --- ---------- --------- --------- --------- 3261 Kr 1.15 112 5.0 590 3262 Grid pruning is: on 3263 Number of quadrature shells: 112 3264 Spatial weights used: Erf1 3265 3266 Convergence Information 3267 ----------------------- 3268 Convergence aids based upon iterative change in 3269 total energy or number of iterations. 3270 Levelshifting, if invoked, occurs when the 3271 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 3272 DIIS, if invoked, will attempt to extrapolate 3273 using up to (NFOCK): 10 stored Fock matrices. 3274 3275 Damping( 0%) Levelshifting(0.5) DIIS 3276 --------------- ------------------- --------------- 3277 dE on: start ASAP start 3278 dE off: 2 iters 30 iters 30 iters 3279 3280 3281 Screening Tolerance Information 3282 ------------------------------- 3283 Density screening/tol_rho: 1.00D-10 3284 AO Gaussian exp screening on grid/accAOfunc: 14 3285 CD Gaussian exp screening on grid/accCDfunc: 20 3286 XC Gaussian exp screening on grid/accXCfunc: 20 3287 Schwarz screening/accCoul: 1.00D-08 3288 3289 ================================== 3290 === Current Density Functional === 3291 ================================== 3292 3293 1.00000000 OPT Exchange (NC Handy, AJ Cohen, Mol.Phys. 99, 403 (2001) doi:10.1080/00268970010018431) 3294 3295 Superposition of Atomic Density Guess 3296 ------------------------------------- 3297 3298 Sum of atomic energies: -2751.43658543 3299 3300 Non-variational initial energy 3301 ------------------------------ 3302 3303 Total energy = -2751.436585 3304 1-e energy = -3827.731820 3305 2-e energy = 1076.295235 3306 HOMO = -0.525439 3307 LUMO = 0.441898 3308 3309 Time after variat. SCF: 2.8 3310 Time prior to 1st pass: 2.8 3311 3312 #quartets = 2.211D+03 #integrals = 1.726D+04 #direct = 0.0% #cached =100.0% 3313 3314 3315 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 3316 Record size in doubles = 65536 No. of integs per rec = 43688 3317 Max. records in memory = 2 Max. records in file = 47499998 3318 No. of bits per label = 8 No. of bits per value = 64 3319 3320 3321File balance: exchanges= 0 moved= 0 time= 0.0 3322 3323 3324 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 3325 Record size in doubles = 12289 No. of grid_pts per rec = 3070 3326 Max. records in memory = 7 Max. recs in file = 253312716 3327 3328 3329 Memory utilization after 1st SCF pass: 3330 Heap Space remaining (MW): 12.89 12885716 3331 Stack Space remaining (MW): 13.11 13106953 3332 3333 convergence iter energy DeltaE RMS-Dens Diis-err time 3334 ---------------- ----- ----------------- --------- --------- --------- ------ 3335 d= 0,ls=0.0,diis 1 -2752.2812222444 -2.75D+03 8.47D-03 7.91D-01 2.9 3336 d= 0,ls=0.0,diis 2 -2752.2845766026 -3.35D-03 2.30D-03 6.61D-04 2.9 3337 d= 0,ls=0.0,diis 3 -2752.2846254952 -4.89D-05 1.01D-03 3.53D-04 3.0 3338 d= 0,ls=0.0,diis 4 -2752.2846836367 -5.81D-05 5.51D-05 3.62D-06 3.0 3339 d= 0,ls=0.0,diis 5 -2752.2846838947 -2.58D-07 9.75D-07 2.97D-10 3.0 3340 3341 3342 Total DFT energy = -2752.284683894736 3343 One electron energy = -3827.829505545093 3344 Coulomb energy = 1169.971360703715 3345 Exchange-Corr. energy = -94.426539053359 3346 Nuclear repulsion energy = 0.000000000000 3347 3348 Numeric. integr. density = 35.999999987115 3349 3350 Total iterative time = 0.3s 3351 3352 3353 3354 DFT Final Molecular Orbital Analysis 3355 ------------------------------------ 3356 3357 Vector 8 Occ=2.000000D+00 E=-7.140828D+00 3358 MO Center= 1.0D-16, -3.3D-18, -5.9D-17, r^2= 9.7D-02 3359 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3360 ----- ------------ --------------- ----- ------------ --------------- 3361 10 0.834490 1 Kr py 11 -0.693477 1 Kr pz 3362 7 -0.343892 1 Kr py 8 0.285781 1 Kr pz 3363 3364 Vector 9 Occ=2.000000D+00 E=-7.140828D+00 3365 MO Center= -2.1D-16, 6.2D-17, -1.4D-16, r^2= 9.7D-02 3366 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3367 ----- ------------ --------------- ----- ------------ --------------- 3368 9 1.084886 1 Kr px 6 -0.447079 1 Kr px 3369 3370 Vector 10 Occ=2.000000D+00 E=-3.093288D+00 3371 MO Center= 4.7D-18, -5.0D-17, 6.9D-17, r^2= 1.1D-01 3372 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3373 ----- ------------ --------------- ----- ------------ --------------- 3374 22 1.698830 1 Kr dyz 19 0.243146 1 Kr dxy 3375 3376 Vector 11 Occ=2.000000D+00 E=-3.093288D+00 3377 MO Center= -2.1D-17, 4.5D-18, -1.1D-17, r^2= 1.1D-01 3378 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3379 ----- ------------ --------------- ----- ------------ --------------- 3380 20 1.637628 1 Kr dxz 19 -0.528236 1 Kr dxy 3381 3382 Vector 12 Occ=2.000000D+00 E=-3.093288D+00 3383 MO Center= -2.8D-17, -2.1D-18, 3.7D-18, r^2= 1.1D-01 3384 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3385 ----- ------------ --------------- ----- ------------ --------------- 3386 19 1.611115 1 Kr dxy 20 0.514184 1 Kr dxz 3387 22 -0.260974 1 Kr dyz 3388 3389 Vector 13 Occ=2.000000D+00 E=-3.093288D+00 3390 MO Center= -4.6D-17, -7.2D-17, 1.6D-18, r^2= 1.1D-01 3391 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3392 ----- ------------ --------------- ----- ------------ --------------- 3393 18 0.951219 1 Kr dxx 21 -0.705673 1 Kr dyy 3394 23 -0.245546 1 Kr dzz 19 -0.165477 1 Kr dxy 3395 3396 Vector 14 Occ=2.000000D+00 E=-3.093288D+00 3397 MO Center= 3.6D-18, 8.7D-17, -1.2D-16, r^2= 1.1D-01 3398 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3399 ----- ------------ --------------- ----- ------------ --------------- 3400 23 0.959536 1 Kr dzz 21 -0.696251 1 Kr dyy 3401 18 -0.263285 1 Kr dxx 3402 3403 Vector 15 Occ=2.000000D+00 E=-7.798685D-01 3404 MO Center= 1.1D-15, 1.7D-15, 2.3D-16, r^2= 8.2D-01 3405 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3406 ----- ------------ --------------- ----- ------------ --------------- 3407 4 0.678917 1 Kr s 3 0.472524 1 Kr s 3408 5 -0.430387 1 Kr s 2 0.174022 1 Kr s 3409 3410 Vector 16 Occ=2.000000D+00 E=-3.068443D-01 3411 MO Center= 1.8D-15, 2.4D-15, 6.6D-16, r^2= 1.2D+00 3412 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3413 ----- ------------ --------------- ----- ------------ --------------- 3414 12 0.683694 1 Kr px 13 -0.431901 1 Kr py 3415 14 0.353789 1 Kr pz 9 0.318164 1 Kr px 3416 15 0.208676 1 Kr px 10 -0.200990 1 Kr py 3417 11 0.164639 1 Kr pz 3418 3419 Vector 17 Occ=2.000000D+00 E=-3.068443D-01 3420 MO Center= -1.6D-15, -1.2D-15, -1.6D-15, r^2= 1.2D+00 3421 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3422 ----- ------------ --------------- ----- ------------ --------------- 3423 13 0.769803 1 Kr py 12 0.385157 1 Kr px 3424 10 0.358235 1 Kr py 16 0.234958 1 Kr py 3425 14 0.195452 1 Kr pz 9 0.179237 1 Kr px 3426 3427 Vector 18 Occ=2.000000D+00 E=-3.068443D-01 3428 MO Center= -2.4D-16, 1.7D-16, 8.0D-16, r^2= 1.2D+00 3429 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3430 ----- ------------ --------------- ----- ------------ --------------- 3431 14 0.784714 1 Kr pz 12 -0.404177 1 Kr px 3432 11 0.365174 1 Kr pz 17 0.239509 1 Kr pz 3433 9 -0.188088 1 Kr px 3434 3435 Vector 19 Occ=0.000000D+00 E= 2.941991D-01 3436 MO Center= 3.2D-15, 4.2D-14, 7.2D-15, r^2= 3.6D+00 3437 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3438 ----- ------------ --------------- ----- ------------ --------------- 3439 16 1.252006 1 Kr py 13 -1.089173 1 Kr py 3440 10 -0.357551 1 Kr py 17 0.203727 1 Kr pz 3441 14 -0.177231 1 Kr pz 3442 3443 Vector 20 Occ=0.000000D+00 E= 2.941991D-01 3444 MO Center= -6.8D-16, 2.4D-16, -8.4D-16, r^2= 3.6D+00 3445 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3446 ----- ------------ --------------- ----- ------------ --------------- 3447 17 1.119500 1 Kr pz 14 -0.973900 1 Kr pz 3448 15 0.560703 1 Kr px 12 -0.487779 1 Kr px 3449 11 -0.319709 1 Kr pz 16 -0.221658 1 Kr py 3450 13 0.192829 1 Kr py 9 -0.160127 1 Kr px 3451 3452 Vector 21 Occ=0.000000D+00 E= 2.941991D-01 3453 MO Center= 3.1D-14, 3.6D-16, -1.4D-14, r^2= 3.6D+00 3454 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3455 ----- ------------ --------------- ----- ------------ --------------- 3456 15 1.137821 1 Kr px 12 -0.989838 1 Kr px 3457 17 -0.567464 1 Kr pz 14 0.493660 1 Kr pz 3458 9 -0.324942 1 Kr px 11 0.162058 1 Kr pz 3459 3460 Vector 22 Occ=0.000000D+00 E= 3.135285D-01 3461 MO Center= -3.4D-14, -4.3D-14, 9.2D-15, r^2= 2.7D+00 3462 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3463 ----- ------------ --------------- ----- ------------ --------------- 3464 5 3.515376 1 Kr s 4 1.904599 1 Kr s 3465 24 -0.692059 1 Kr dxx 27 -0.692059 1 Kr dyy 3466 29 -0.692059 1 Kr dzz 3 -0.306258 1 Kr s 3467 2 0.193824 1 Kr s 3468 3469 Vector 23 Occ=0.000000D+00 E= 4.885144D-01 3470 MO Center= -7.4D-16, -1.5D-17, -2.0D-15, r^2= 1.2D+00 3471 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3472 ----- ------------ --------------- ----- ------------ --------------- 3473 26 1.563015 1 Kr dxz 25 -0.434770 1 Kr dxy 3474 28 -0.363402 1 Kr dyz 20 -0.347268 1 Kr dxz 3475 27 -0.321986 1 Kr dyy 29 0.262175 1 Kr dzz 3476 3477 Vector 24 Occ=0.000000D+00 E= 4.885144D-01 3478 MO Center= -9.8D-16, -9.8D-16, 5.4D-17, r^2= 1.2D+00 3479 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3480 ----- ------------ --------------- ----- ------------ --------------- 3481 24 0.962177 1 Kr dxx 25 0.553846 1 Kr dxy 3482 27 -0.554673 1 Kr dyy 29 -0.407504 1 Kr dzz 3483 18 -0.213775 1 Kr dxx 3484 3485 Vector 25 Occ=0.000000D+00 E= 4.885144D-01 3486 MO Center= -2.6D-16, -4.2D-16, 3.6D-16, r^2= 1.2D+00 3487 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3488 ----- ------------ --------------- ----- ------------ --------------- 3489 28 1.310762 1 Kr dyz 25 -0.661934 1 Kr dxy 3490 27 -0.523621 1 Kr dyy 29 0.403139 1 Kr dzz 3491 22 -0.291223 1 Kr dyz 26 -0.239569 1 Kr dxz 3492 3493 Vector 26 Occ=0.000000D+00 E= 4.885144D-01 3494 MO Center= 3.2D-16, -9.9D-16, -4.8D-16, r^2= 1.2D+00 3495 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3496 ----- ------------ --------------- ----- ------------ --------------- 3497 25 1.390650 1 Kr dxy 29 0.618449 1 Kr dzz 3498 27 -0.310536 1 Kr dyy 19 -0.308972 1 Kr dxy 3499 24 -0.307913 1 Kr dxx 28 0.150452 1 Kr dyz 3500 3501 Vector 27 Occ=0.000000D+00 E= 4.885144D-01 3502 MO Center= 5.7D-16, 1.9D-16, 4.4D-16, r^2= 1.2D+00 3503 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3504 ----- ------------ --------------- ----- ------------ --------------- 3505 28 1.110899 1 Kr dyz 26 0.776173 1 Kr dxz 3506 27 0.506700 1 Kr dyy 29 -0.508819 1 Kr dzz 3507 25 0.498241 1 Kr dxy 22 -0.246818 1 Kr dyz 3508 20 -0.172449 1 Kr dxz 3509 3510 Vector 28 Occ=0.000000D+00 E= 1.762931D+00 3511 MO Center= 4.3D-18, -1.4D-17, 2.4D-16, r^2= 1.7D+00 3512 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3513 ----- ------------ --------------- ----- ------------ --------------- 3514 5 4.060460 1 Kr s 24 -1.977684 1 Kr dxx 3515 27 -1.977684 1 Kr dyy 29 -1.977684 1 Kr dzz 3516 3 -0.946790 1 Kr s 4 -0.505648 1 Kr s 3517 2 -0.160195 1 Kr s 3518 3519 3520 Parallel integral file used 4 records with 0 large values 3521 3522 ----------------------- 3523 Performance information 3524 ----------------------- 3525 3526 Timer overhead = 3.00D-07 seconds/call 3527 3528 Nr. of calls CPU time (s) Wall time (s) GFlops 3529 --------------- ------------------- ------------------------------ ------------------- 3530Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 3531dft: 1-e 5 5 5 0.0 0.0 0.0 2.47E-4 2.48E-4 2.49E-4 4.99E-5 0.0 0.0 0.0 3532dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 3533dft: xc 5 5 5 0.27 0.27 0.27 0.27 0.27 0.27 5.44E-2 0.0 0.0 0.0 3534dft:xcrho 35 50 75 3.90E-2 4.15E-2 4.30E-2 4.10E-2 4.31E-2 4.57E-2 6.10E-4 0.0 0.0 0.0 3535dft:tabcd 35 50 75 5.80E-2 5.95E-2 6.10E-2 5.82E-2 5.90E-2 5.97E-2 7.96E-4 0.0 0.0 0.0 3536dft:ebf 35 50 75 3.20E-2 3.77E-2 4.60E-2 3.42E-2 3.65E-2 4.16E-2 5.55E-4 0.0 0.0 0.0 3537dft:excf 35 50 75 9.00E-3 1.07E-2 1.20E-2 9.51E-3 1.00E-2 1.10E-2 1.46E-4 0.0 0.0 0.0 3538dft:diag 6 6 6 0.0 0.0 0.0 8.22E-4 8.23E-4 8.25E-4 1.38E-4 0.0 0.0 0.0 3539dft:vcoul 5 5 5 0.0 0.0 0.0 3.89E-5 4.01E-5 4.17E-5 8.34E-6 0.0 0.0 0.0 3540dft:bld12 5 5 5 0.0 0.0 0.0 6.27E-4 6.29E-4 6.31E-4 1.26E-4 0.0 0.0 0.0 3541dft:diis 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.11E-3 2.11E-3 2.12E-3 4.23E-4 0.0 0.0 0.0 3542dft:fockb 5 5 5 0.27 0.27 0.27 0.27 0.27 0.27 5.45E-2 0.0 0.0 0.0 3543dft:dgemm 41 41 41 1.00E-3 1.50E-3 2.00E-3 1.61E-3 1.66E-3 1.68E-3 4.09E-5 0.0 0.0 0.0 3544dft:scfen 1 1 1 3.00E-3 4.00E-3 5.00E-3 4.52E-3 4.52E-3 4.52E-3 4.52E-3 0.0 0.0 0.0 3545dft:scf 1 1 1 0.40 0.40 0.41 0.41 0.41 0.41 0.41 0.0 0.0 0.0 3546dft:total 1 1 1 0.42 0.42 0.43 0.43 0.43 0.43 0.43 0.0 0.0 0.0 3547 3548 The average no. of pstat calls per process was 2.81D+02 3549 with a timing overhead of 8.43D-05s 3550 3551 3552 Task times cpu: 0.4s wall: 0.4s 3553 3554 3555 NWChem Input Module 3556 ------------------- 3557 3558 3559 3560 NWChem DFT Module 3561 ----------------- 3562 3563 3564 3565 3566 Summary of "ao basis" -> "ao basis" (cartesian) 3567 ------------------------------------------------------------------------------ 3568 Tag Description Shells Functions and Types 3569 ---------------- ------------------------------ ------ --------------------- 3570 Kr user specified 11 29 5s4p2d 3571 3572 3573 Caching 1-el integrals 3574 3575 General Information 3576 ------------------- 3577 SCF calculation type: DFT 3578 Wavefunction type: closed shell. 3579 No. of atoms : 1 3580 No. of electrons : 36 3581 Alpha electrons : 18 3582 Beta electrons : 18 3583 Charge : 0 3584 Spin multiplicity: 1 3585 Use of symmetry is: off; symmetry adaption is: off 3586 Maximum number of iterations: 30 3587 AO basis - number of functions: 29 3588 number of shells: 11 3589 Convergence on energy requested: 1.00D-06 3590 Convergence on density requested: 1.00D-05 3591 Convergence on gradient requested: 5.00D-04 3592 3593 XC Information 3594 -------------- 3595 Slater Exchange Functional 1.000 local 3596 VWN V Correlation Functional 1.000 local 3597 3598 Grid Information 3599 ---------------- 3600 Grid used for XC integration: medium 3601 Radial quadrature: Mura-Knowles 3602 Angular quadrature: Lebedev. 3603 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 3604 --- ---------- --------- --------- --------- 3605 Kr 1.15 112 5.0 590 3606 Grid pruning is: on 3607 Number of quadrature shells: 112 3608 Spatial weights used: Erf1 3609 3610 Convergence Information 3611 ----------------------- 3612 Convergence aids based upon iterative change in 3613 total energy or number of iterations. 3614 Levelshifting, if invoked, occurs when the 3615 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 3616 DIIS, if invoked, will attempt to extrapolate 3617 using up to (NFOCK): 10 stored Fock matrices. 3618 3619 Damping( 0%) Levelshifting(0.5) DIIS 3620 --------------- ------------------- --------------- 3621 dE on: start ASAP start 3622 dE off: 2 iters 30 iters 30 iters 3623 3624 3625 Screening Tolerance Information 3626 ------------------------------- 3627 Density screening/tol_rho: 1.00D-10 3628 AO Gaussian exp screening on grid/accAOfunc: 14 3629 CD Gaussian exp screening on grid/accCDfunc: 20 3630 XC Gaussian exp screening on grid/accXCfunc: 20 3631 Schwarz screening/accCoul: 1.00D-08 3632 3633 ================================== 3634 === Current Density Functional === 3635 ================================== 3636 3637 1.00000000 PW91 Exchange (JP Perdew, JA Chevary, SH Vosko, KA Jackson, MR Pederson, DJ Singh, C. Fiolhais, Phys.Rev. B 46, 6671 (1992) doi:10.1021/jp050536c) 3638 3639 Superposition of Atomic Density Guess 3640 ------------------------------------- 3641 3642 Sum of atomic energies: -2751.43658543 3643 3644 Non-variational initial energy 3645 ------------------------------ 3646 3647 Total energy = -2751.436585 3648 1-e energy = -3827.731820 3649 2-e energy = 1076.295235 3650 HOMO = -0.525439 3651 LUMO = 0.441898 3652 3653 Time after variat. SCF: 3.2 3654 Time prior to 1st pass: 3.2 3655 3656 #quartets = 2.211D+03 #integrals = 1.726D+04 #direct = 0.0% #cached =100.0% 3657 3658 3659 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 3660 Record size in doubles = 65536 No. of integs per rec = 43688 3661 Max. records in memory = 2 Max. records in file = 47499998 3662 No. of bits per label = 8 No. of bits per value = 64 3663 3664 3665File balance: exchanges= 0 moved= 0 time= 0.0 3666 3667 3668 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 3669 Record size in doubles = 12289 No. of grid_pts per rec = 3070 3670 Max. records in memory = 7 Max. recs in file = 253312716 3671 3672 3673 Memory utilization after 1st SCF pass: 3674 Heap Space remaining (MW): 12.89 12885716 3675 Stack Space remaining (MW): 13.11 13106953 3676 3677 convergence iter energy DeltaE RMS-Dens Diis-err time 3678 ---------------- ----- ----------------- --------- --------- --------- ------ 3679 d= 0,ls=0.0,diis 1 -2751.4852443026 -2.75D+03 1.02D-02 7.43D-01 3.3 3680 d= 0,ls=0.0,diis 2 -2751.4913996795 -6.16D-03 3.62D-03 4.41D-03 3.4 3681 d= 0,ls=0.0,diis 3 -2751.4915183831 -1.19D-04 2.02D-03 1.51D-03 3.4 3682 d= 0,ls=0.0,diis 4 -2751.4917135425 -1.95D-04 3.20D-04 3.75D-05 3.4 3683 d= 0,ls=0.0,diis 5 -2751.4917200476 -6.51D-06 1.72D-06 9.35D-10 3.5 3684 d= 0,ls=0.0,diis 6 -2751.4917200477 -1.78D-10 6.97D-09 1.48D-14 3.5 3685 3686 3687 Total DFT energy = -2751.491720047732 3688 One electron energy = -3826.659612512886 3689 Coulomb energy = 1168.747434859366 3690 Exchange-Corr. energy = -93.579542394212 3691 Nuclear repulsion energy = 0.000000000000 3692 3693 Numeric. integr. density = 35.999999985746 3694 3695 Total iterative time = 0.3s 3696 3697 3698 3699 DFT Final Molecular Orbital Analysis 3700 ------------------------------------ 3701 3702 Vector 8 Occ=2.000000D+00 E=-7.097927D+00 3703 MO Center= 2.1D-16, 2.4D-16, 1.2D-17, r^2= 9.8D-02 3704 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3705 ----- ------------ --------------- ----- ------------ --------------- 3706 10 1.005744 1 Kr py 7 -0.414687 1 Kr py 3707 11 0.407066 1 Kr pz 8 -0.167841 1 Kr pz 3708 3709 Vector 9 Occ=2.000000D+00 E=-7.097927D+00 3710 MO Center= 5.1D-17, 2.5D-17, 1.5D-17, r^2= 9.8D-02 3711 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3712 ----- ------------ --------------- ----- ------------ --------------- 3713 9 1.045894 1 Kr px 6 -0.431242 1 Kr px 3714 11 0.231818 1 Kr pz 10 -0.200074 1 Kr py 3715 3716 Vector 10 Occ=2.000000D+00 E=-3.053322D+00 3717 MO Center= -6.4D-17, 4.4D-18, 2.5D-17, r^2= 1.1D-01 3718 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3719 ----- ------------ --------------- ----- ------------ --------------- 3720 20 1.715392 1 Kr dxz 3721 3722 Vector 11 Occ=2.000000D+00 E=-3.053322D+00 3723 MO Center= 2.2D-17, -4.1D-17, 8.5D-17, r^2= 1.1D-01 3724 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3725 ----- ------------ --------------- ----- ------------ --------------- 3726 22 1.650562 1 Kr dyz 19 0.475308 1 Kr dxy 3727 3728 Vector 12 Occ=2.000000D+00 E=-3.053322D+00 3729 MO Center= 8.3D-18, -1.1D-16, -9.8D-18, r^2= 1.1D-01 3730 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3731 ----- ------------ --------------- ----- ------------ --------------- 3732 18 0.955454 1 Kr dxx 21 -0.712277 1 Kr dyy 3733 23 -0.243177 1 Kr dzz 3734 3735 Vector 13 Occ=2.000000D+00 E=-3.053322D+00 3736 MO Center= -1.5D-16, -2.9D-16, 5.6D-17, r^2= 1.1D-01 3737 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3738 ----- ------------ --------------- ----- ------------ --------------- 3739 19 1.651099 1 Kr dxy 22 -0.469593 1 Kr dyz 3740 3741 Vector 14 Occ=2.000000D+00 E=-3.053322D+00 3742 MO Center= 4.4D-17, -1.3D-17, -1.1D-16, r^2= 1.1D-01 3743 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3744 ----- ------------ --------------- ----- ------------ --------------- 3745 23 0.960332 1 Kr dzz 21 -0.689118 1 Kr dyy 3746 18 -0.271214 1 Kr dxx 3747 3748 Vector 15 Occ=2.000000D+00 E=-7.787993D-01 3749 MO Center= 2.5D-15, 6.9D-15, -4.8D-15, r^2= 8.2D-01 3750 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3751 ----- ------------ --------------- ----- ------------ --------------- 3752 4 0.677478 1 Kr s 3 0.485277 1 Kr s 3753 5 -0.459475 1 Kr s 2 0.175103 1 Kr s 3754 3755 Vector 16 Occ=2.000000D+00 E=-3.049368D-01 3756 MO Center= 4.5D-15, 1.2D-16, 3.2D-15, r^2= 1.3D+00 3757 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3758 ----- ------------ --------------- ----- ------------ --------------- 3759 14 0.656054 1 Kr pz 13 -0.422131 1 Kr py 3760 12 0.386168 1 Kr px 11 0.308172 1 Kr pz 3761 17 0.213574 1 Kr pz 10 -0.198290 1 Kr py 3762 9 0.181398 1 Kr px 3763 3764 Vector 17 Occ=2.000000D+00 E=-3.049368D-01 3765 MO Center= 2.8D-15, 2.0D-15, -3.9D-15, r^2= 1.3D+00 3766 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3767 ----- ------------ --------------- ----- ------------ --------------- 3768 13 0.706584 1 Kr py 14 0.501992 1 Kr pz 3769 10 0.331909 1 Kr py 11 0.235804 1 Kr pz 3770 16 0.230023 1 Kr py 17 0.163420 1 Kr pz 3771 3772 Vector 18 Occ=2.000000D+00 E=-3.049368D-01 3773 MO Center= -3.6D-15, -3.5D-15, -7.1D-16, r^2= 1.3D+00 3774 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3775 ----- ------------ --------------- ----- ------------ --------------- 3776 12 0.775971 1 Kr px 9 0.364502 1 Kr px 3777 13 0.283322 1 Kr py 14 -0.274454 1 Kr pz 3778 15 0.252612 1 Kr px 3779 3780 Vector 19 Occ=0.000000D+00 E= 2.813465D-01 3781 MO Center= -3.2D-14, 2.2D-13, -1.6D-13, r^2= 3.6D+00 3782 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3783 ----- ------------ --------------- ----- ------------ --------------- 3784 16 1.022822 1 Kr py 13 -0.899702 1 Kr py 3785 17 -0.736876 1 Kr pz 14 0.648176 1 Kr pz 3786 10 -0.297763 1 Kr py 11 0.214518 1 Kr pz 3787 3788 Vector 20 Occ=0.000000D+00 E= 2.813465D-01 3789 MO Center= 1.1D-13, -5.2D-15, -2.7D-14, r^2= 3.6D+00 3790 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3791 ----- ------------ --------------- ----- ------------ --------------- 3792 15 1.227113 1 Kr px 12 -1.079401 1 Kr px 3793 9 -0.357236 1 Kr px 17 -0.316044 1 Kr pz 3794 14 0.278001 1 Kr pz 3795 3796 Vector 21 Occ=0.000000D+00 E= 2.813465D-01 3797 MO Center= 1.1D-14, 2.9D-14, 3.8D-14, r^2= 3.6D+00 3798 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3799 ----- ------------ --------------- ----- ------------ --------------- 3800 17 0.982964 1 Kr pz 14 -0.864641 1 Kr pz 3801 16 0.748014 1 Kr py 13 -0.657973 1 Kr py 3802 15 0.288696 1 Kr px 11 -0.286159 1 Kr pz 3803 12 -0.253945 1 Kr px 10 -0.217761 1 Kr py 3804 3805 Vector 22 Occ=0.000000D+00 E= 2.939138D-01 3806 MO Center= -8.6D-14, -2.5D-13, 1.5D-13, r^2= 2.7D+00 3807 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3808 ----- ------------ --------------- ----- ------------ --------------- 3809 5 3.520480 1 Kr s 4 1.904674 1 Kr s 3810 24 -0.694979 1 Kr dxx 27 -0.694979 1 Kr dyy 3811 29 -0.694979 1 Kr dzz 3 -0.304115 1 Kr s 3812 2 0.194205 1 Kr s 3813 3814 Vector 23 Occ=0.000000D+00 E= 4.974417D-01 3815 MO Center= 8.6D-16, -2.0D-16, 2.5D-15, r^2= 1.2D+00 3816 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3817 ----- ------------ --------------- ----- ------------ --------------- 3818 29 0.959358 1 Kr dzz 24 -0.735611 1 Kr dxx 3819 25 -0.284514 1 Kr dxy 27 -0.223747 1 Kr dyy 3820 23 -0.215876 1 Kr dzz 18 0.165528 1 Kr dxx 3821 3822 Vector 24 Occ=0.000000D+00 E= 4.974417D-01 3823 MO Center= 8.3D-16, -1.6D-15, 9.5D-16, r^2= 1.2D+00 3824 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3825 ----- ------------ --------------- ----- ------------ --------------- 3826 28 1.617639 1 Kr dyz 26 -0.664201 1 Kr dxz 3827 22 -0.364003 1 Kr dyz 3828 3829 Vector 25 Occ=0.000000D+00 E= 4.974417D-01 3830 MO Center= -2.2D-15, -1.5D-15, 2.0D-15, r^2= 1.2D+00 3831 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3832 ----- ------------ --------------- ----- ------------ --------------- 3833 26 1.298028 1 Kr dxz 25 -0.652176 1 Kr dxy 3834 27 0.502359 1 Kr dyy 28 0.474576 1 Kr dyz 3835 24 -0.327047 1 Kr dxx 20 -0.292083 1 Kr dxz 3836 29 -0.175312 1 Kr dzz 3837 3838 Vector 26 Occ=0.000000D+00 E= 4.974417D-01 3839 MO Center= -1.8D-16, -3.1D-15, 4.2D-18, r^2= 1.2D+00 3840 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3841 ----- ------------ --------------- ----- ------------ --------------- 3842 26 0.940426 1 Kr dxz 27 -0.764467 1 Kr dyy 3843 28 0.508443 1 Kr dyz 24 0.469890 1 Kr dxx 3844 25 0.434361 1 Kr dxy 29 0.294577 1 Kr dzz 3845 20 -0.211615 1 Kr dxz 21 0.172021 1 Kr dyy 3846 3847 Vector 27 Occ=0.000000D+00 E= 4.974417D-01 3848 MO Center= -4.2D-15, 1.8D-15, 6.7D-16, r^2= 1.2D+00 3849 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3850 ----- ------------ --------------- ----- ------------ --------------- 3851 25 1.551932 1 Kr dxy 24 -0.395713 1 Kr dxx 3852 27 0.377171 1 Kr dyy 19 -0.349217 1 Kr dxy 3853 26 0.320944 1 Kr dxz 3854 3855 Vector 28 Occ=0.000000D+00 E= 1.757822D+00 3856 MO Center= -3.7D-16, -1.7D-16, -3.5D-16, r^2= 1.7D+00 3857 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3858 ----- ------------ --------------- ----- ------------ --------------- 3859 5 4.052747 1 Kr s 24 -1.976568 1 Kr dxx 3860 27 -1.976568 1 Kr dyy 29 -1.976568 1 Kr dzz 3861 3 -0.946920 1 Kr s 4 -0.503933 1 Kr s 3862 2 -0.160145 1 Kr s 3863 3864 3865 Parallel integral file used 4 records with 0 large values 3866 3867 ----------------------- 3868 Performance information 3869 ----------------------- 3870 3871 Timer overhead = 2.00D-07 seconds/call 3872 3873 Nr. of calls CPU time (s) Wall time (s) GFlops 3874 --------------- ------------------- ------------------------------ ------------------- 3875Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 3876dft: 1-e 6 6 6 0.0 0.0 0.0 2.95E-4 2.98E-4 3.00E-4 5.00E-5 0.0 0.0 0.0 3877dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 3878dft: xc 6 6 6 0.30 0.30 0.30 0.30 0.30 0.30 5.00E-2 0.0 0.0 0.0 3879dft:xcrho 54 60 72 4.50E-2 5.07E-2 5.40E-2 4.80E-2 5.04E-2 5.22E-2 7.25E-4 0.0 0.0 0.0 3880dft:tabcd 54 60 72 6.80E-2 7.00E-2 7.20E-2 6.72E-2 6.92E-2 7.23E-2 1.00E-3 0.0 0.0 0.0 3881dft:ebf 54 60 72 3.90E-2 4.27E-2 4.60E-2 4.22E-2 4.35E-2 4.52E-2 6.27E-4 0.0 0.0 0.0 3882dft:excf 54 60 72 1.20E-2 1.40E-2 1.60E-2 1.47E-2 1.51E-2 1.57E-2 2.18E-4 0.0 0.0 0.0 3883dft:diag 7 7 7 9.99E-4 1.50E-3 2.00E-3 9.69E-4 9.70E-4 9.72E-4 1.39E-4 0.0 0.0 0.0 3884dft:vcoul 6 6 6 0.0 0.0 0.0 4.41E-5 4.65E-5 4.94E-5 8.23E-6 0.0 0.0 0.0 3885dft:bld12 6 6 6 0.0 0.0 0.0 7.53E-4 7.54E-4 7.56E-4 1.26E-4 0.0 0.0 0.0 3886dft:diis 6 6 6 2.00E-3 2.00E-3 2.00E-3 2.54E-3 2.54E-3 2.54E-3 4.23E-4 0.0 0.0 0.0 3887dft:fockb 6 6 6 0.30 0.30 0.30 0.30 0.30 0.30 5.01E-2 0.0 0.0 0.0 3888dft:dgemm 49 49 49 2.00E-3 2.75E-3 3.00E-3 1.92E-3 1.97E-3 2.00E-3 4.07E-5 0.0 0.0 0.0 3889dft:scfen 1 1 1 1.00E-3 2.75E-3 4.00E-3 4.51E-3 4.51E-3 4.51E-3 4.51E-3 0.0 0.0 0.0 3890dft:scf 1 1 1 0.43 0.44 0.44 0.44 0.44 0.44 0.44 0.0 0.0 0.0 3891dft:total 1 1 1 0.45 0.46 0.46 0.46 0.46 0.46 0.46 0.0 0.0 0.0 3892 3893 The average no. of pstat calls per process was 3.36D+02 3894 with a timing overhead of 6.72D-05s 3895 3896 3897 Task times cpu: 0.5s wall: 0.5s 3898 3899 3900 NWChem Input Module 3901 ------------------- 3902 3903 3904 3905 NWChem DFT Module 3906 ----------------- 3907 3908 3909 3910 3911 Summary of "ao basis" -> "ao basis" (cartesian) 3912 ------------------------------------------------------------------------------ 3913 Tag Description Shells Functions and Types 3914 ---------------- ------------------------------ ------ --------------------- 3915 Kr user specified 11 29 5s4p2d 3916 3917 3918 Caching 1-el integrals 3919 3920 General Information 3921 ------------------- 3922 SCF calculation type: DFT 3923 Wavefunction type: closed shell. 3924 No. of atoms : 1 3925 No. of electrons : 36 3926 Alpha electrons : 18 3927 Beta electrons : 18 3928 Charge : 0 3929 Spin multiplicity: 1 3930 Use of symmetry is: off; symmetry adaption is: off 3931 Maximum number of iterations: 30 3932 AO basis - number of functions: 29 3933 number of shells: 11 3934 Convergence on energy requested: 1.00D-06 3935 Convergence on density requested: 1.00D-05 3936 Convergence on gradient requested: 5.00D-04 3937 3938 XC Information 3939 -------------- 3940 Slater Exchange Functional 1.000 local 3941 VWN V Correlation Functional 1.000 local 3942 3943 Grid Information 3944 ---------------- 3945 Grid used for XC integration: medium 3946 Radial quadrature: Mura-Knowles 3947 Angular quadrature: Lebedev. 3948 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 3949 --- ---------- --------- --------- --------- 3950 Kr 1.15 112 5.0 590 3951 Grid pruning is: on 3952 Number of quadrature shells: 112 3953 Spatial weights used: Erf1 3954 3955 Convergence Information 3956 ----------------------- 3957 Convergence aids based upon iterative change in 3958 total energy or number of iterations. 3959 Levelshifting, if invoked, occurs when the 3960 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 3961 DIIS, if invoked, will attempt to extrapolate 3962 using up to (NFOCK): 10 stored Fock matrices. 3963 3964 Damping( 0%) Levelshifting(0.5) DIIS 3965 --------------- ------------------- --------------- 3966 dE on: start ASAP start 3967 dE off: 2 iters 30 iters 30 iters 3968 3969 3970 Screening Tolerance Information 3971 ------------------------------- 3972 Density screening/tol_rho: 1.00D-10 3973 AO Gaussian exp screening on grid/accAOfunc: 14 3974 CD Gaussian exp screening on grid/accCDfunc: 20 3975 XC Gaussian exp screening on grid/accXCfunc: 20 3976 Schwarz screening/accCoul: 1.00D-08 3977 3978 ================================== 3979 === Current Density Functional === 3980 ================================== 3981 3982 1.00000000 PW6B95 Exchange (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) 3983 3984 Superposition of Atomic Density Guess 3985 ------------------------------------- 3986 3987 Sum of atomic energies: -2751.43658543 3988 3989 Non-variational initial energy 3990 ------------------------------ 3991 3992 Total energy = -2751.436585 3993 1-e energy = -3827.731820 3994 2-e energy = 1076.295235 3995 HOMO = -0.525439 3996 LUMO = 0.441898 3997 3998 Time after variat. SCF: 3.7 3999 Time prior to 1st pass: 3.7 4000 4001 #quartets = 2.211D+03 #integrals = 1.726D+04 #direct = 0.0% #cached =100.0% 4002 4003 4004 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 4005 Record size in doubles = 65536 No. of integs per rec = 43688 4006 Max. records in memory = 2 Max. records in file = 47499998 4007 No. of bits per label = 8 No. of bits per value = 64 4008 4009 4010File balance: exchanges= 0 moved= 0 time= 0.0 4011 4012 4013 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 4014 Record size in doubles = 12289 No. of grid_pts per rec = 3070 4015 Max. records in memory = 7 Max. recs in file = 253312716 4016 4017 4018 Memory utilization after 1st SCF pass: 4019 Heap Space remaining (MW): 12.89 12885716 4020 Stack Space remaining (MW): 13.11 13106953 4021 4022 convergence iter energy DeltaE RMS-Dens Diis-err time 4023 ---------------- ----- ----------------- --------- --------- --------- ------ 4024 d= 0,ls=0.0,diis 1 -2752.5994307723 -2.75D+03 9.96D-03 5.38D-01 3.8 4025 d= 0,ls=0.0,diis 2 -2752.6053002878 -5.87D-03 2.90D-03 3.37D-03 3.8 4026 d= 0,ls=0.0,diis 3 -2752.6053964370 -9.61D-05 1.65D-03 9.69D-04 3.9 4027 d= 0,ls=0.0,diis 4 -2752.6055178492 -1.21D-04 3.01D-04 3.34D-05 3.9 4028 d= 0,ls=0.0,diis 5 -2752.6055235966 -5.75D-06 1.64D-06 8.42D-10 3.9 4029 d= 0,ls=0.0,diis 6 -2752.6055235967 -1.63D-10 5.07D-09 7.01D-15 4.0 4030 4031 4032 Total DFT energy = -2752.605523596740 4033 One electron energy = -3826.792312466896 4034 Coulomb energy = 1168.887875136141 4035 Exchange-Corr. energy = -94.701086265984 4036 Nuclear repulsion energy = 0.000000000000 4037 4038 Numeric. integr. density = 35.999999985856 4039 4040 Total iterative time = 0.3s 4041 4042 4043 4044 DFT Final Molecular Orbital Analysis 4045 ------------------------------------ 4046 4047 Vector 8 Occ=2.000000D+00 E=-7.105384D+00 4048 MO Center= 3.1D-17, 1.6D-16, -1.3D-16, r^2= 9.8D-02 4049 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4050 ----- ------------ --------------- ----- ------------ --------------- 4051 11 0.989422 1 Kr pz 8 -0.407800 1 Kr pz 4052 9 0.393220 1 Kr px 10 0.233236 1 Kr py 4053 6 -0.162069 1 Kr px 4054 4055 Vector 9 Occ=2.000000D+00 E=-7.105384D+00 4056 MO Center= 1.0D-16, -3.4D-16, 1.1D-16, r^2= 9.8D-02 4057 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4058 ----- ------------ --------------- ----- ------------ --------------- 4059 10 0.937600 1 Kr py 9 -0.555772 1 Kr px 4060 7 -0.386441 1 Kr py 6 0.229067 1 Kr px 4061 4062 Vector 10 Occ=2.000000D+00 E=-3.058299D+00 4063 MO Center= -1.5D-16, 6.1D-17, -9.7D-17, r^2= 1.1D-01 4064 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4065 ----- ------------ --------------- ----- ------------ --------------- 4066 19 1.426462 1 Kr dxy 22 0.764618 1 Kr dyz 4067 20 -0.525098 1 Kr dxz 4068 4069 Vector 11 Occ=2.000000D+00 E=-3.058299D+00 4070 MO Center= -3.4D-17, -4.0D-17, -1.5D-17, r^2= 1.1D-01 4071 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4072 ----- ------------ --------------- ----- ------------ --------------- 4073 22 1.449818 1 Kr dyz 20 0.679723 1 Kr dxz 4074 19 -0.567398 1 Kr dxy 4075 4076 Vector 12 Occ=2.000000D+00 E=-3.058299D+00 4077 MO Center= 4.1D-17, -1.3D-18, -4.7D-17, r^2= 1.1D-01 4078 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4079 ----- ------------ --------------- ----- ------------ --------------- 4080 20 1.018982 1 Kr dxz 18 -0.648053 1 Kr dxx 4081 23 0.529579 1 Kr dzz 22 -0.517617 1 Kr dyz 4082 19 0.475178 1 Kr dxy 4083 4084 Vector 13 Occ=2.000000D+00 E=-3.058299D+00 4085 MO Center= -3.8D-17, 2.7D-17, 1.2D-16, r^2= 1.1D-01 4086 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4087 ----- ------------ --------------- ----- ------------ --------------- 4088 20 1.082309 1 Kr dxz 18 0.619870 1 Kr dxx 4089 19 0.609773 1 Kr dxy 23 -0.566354 1 Kr dzz 4090 4091 Vector 14 Occ=2.000000D+00 E=-3.058299D+00 4092 MO Center= 4.1D-17, 7.3D-17, 4.6D-17, r^2= 1.1D-01 4093 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4094 ----- ------------ --------------- ----- ------------ --------------- 4095 21 0.982610 1 Kr dyy 23 -0.591157 1 Kr dzz 4096 18 -0.391453 1 Kr dxx 4097 4098 Vector 15 Occ=2.000000D+00 E=-7.810996D-01 4099 MO Center= 1.6D-15, -2.2D-15, -1.6D-15, r^2= 8.2D-01 4100 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4101 ----- ------------ --------------- ----- ------------ --------------- 4102 4 0.678478 1 Kr s 3 0.484672 1 Kr s 4103 5 -0.461327 1 Kr s 2 0.175183 1 Kr s 4104 4105 Vector 16 Occ=2.000000D+00 E=-3.067691D-01 4106 MO Center= 1.1D-15, -6.2D-16, 1.8D-16, r^2= 1.3D+00 4107 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4108 ----- ------------ --------------- ----- ------------ --------------- 4109 14 0.740775 1 Kr pz 12 0.419230 1 Kr px 4110 11 0.347669 1 Kr pz 17 0.239958 1 Kr pz 4111 9 0.196757 1 Kr px 13 0.186819 1 Kr py 4112 4113 Vector 17 Occ=2.000000D+00 E=-3.067691D-01 4114 MO Center= 5.5D-16, 6.6D-16, -1.1D-15, r^2= 1.3D+00 4115 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4116 ----- ------------ --------------- ----- ------------ --------------- 4117 13 0.850772 1 Kr py 10 0.399294 1 Kr py 4118 16 0.275589 1 Kr py 14 -0.175736 1 Kr pz 4119 4120 Vector 18 Occ=2.000000D+00 E=-3.067691D-01 4121 MO Center= -1.2D-15, -8.0D-16, 5.1D-16, r^2= 1.3D+00 4122 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4123 ----- ------------ --------------- ----- ------------ --------------- 4124 12 0.760883 1 Kr px 14 -0.423995 1 Kr pz 4125 9 0.357106 1 Kr px 15 0.246472 1 Kr px 4126 11 -0.198994 1 Kr pz 4127 4128 Vector 19 Occ=0.000000D+00 E= 2.808338D-01 4129 MO Center= -2.2D-16, -3.2D-14, 8.2D-15, r^2= 3.6D+00 4130 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4131 ----- ------------ --------------- ----- ------------ --------------- 4132 16 1.232894 1 Kr py 13 -1.083548 1 Kr py 4133 10 -0.358341 1 Kr py 17 -0.299385 1 Kr pz 4134 14 0.263120 1 Kr pz 4135 4136 Vector 20 Occ=0.000000D+00 E= 2.808338D-01 4137 MO Center= -3.4D-15, -2.3D-15, -1.0D-14, r^2= 3.6D+00 4138 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4139 ----- ------------ --------------- ----- ------------ --------------- 4140 17 1.186416 1 Kr pz 14 -1.042700 1 Kr pz 4141 15 0.346755 1 Kr px 11 -0.344832 1 Kr pz 4142 12 -0.304751 1 Kr px 16 0.286156 1 Kr py 4143 13 -0.251493 1 Kr py 4144 4145 Vector 21 Occ=0.000000D+00 E= 2.808338D-01 4146 MO Center= 3.7D-14, -2.7D-15, -1.0D-14, r^2= 3.6D+00 4147 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4148 ----- ------------ --------------- ----- ------------ --------------- 4149 15 1.220418 1 Kr px 12 -1.072583 1 Kr px 4150 9 -0.354714 1 Kr px 17 -0.335400 1 Kr pz 4151 14 0.294771 1 Kr pz 4152 4153 Vector 22 Occ=0.000000D+00 E= 2.915674D-01 4154 MO Center= -3.4D-14, 3.8D-14, 1.4D-14, r^2= 2.7D+00 4155 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4156 ----- ------------ --------------- ----- ------------ --------------- 4157 5 3.518454 1 Kr s 4 1.904899 1 Kr s 4158 24 -0.693918 1 Kr dxx 27 -0.693918 1 Kr dyy 4159 29 -0.693918 1 Kr dzz 3 -0.304398 1 Kr s 4160 2 0.194244 1 Kr s 4161 4162 Vector 23 Occ=0.000000D+00 E= 4.960527D-01 4163 MO Center= -4.8D-16, 2.8D-16, -8.7D-17, r^2= 1.2D+00 4164 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4165 ----- ------------ --------------- ----- ------------ --------------- 4166 25 1.309396 1 Kr dxy 29 0.671868 1 Kr dzz 4167 24 -0.375889 1 Kr dxx 27 -0.295978 1 Kr dyy 4168 19 -0.294415 1 Kr dxy 26 -0.200774 1 Kr dxz 4169 23 -0.151068 1 Kr dzz 4170 4171 Vector 24 Occ=0.000000D+00 E= 4.960527D-01 4172 MO Center= -1.2D-16, 2.7D-16, -3.3D-16, r^2= 1.2D+00 4173 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4174 ----- ------------ --------------- ----- ------------ --------------- 4175 25 0.800934 1 Kr dxy 28 0.796578 1 Kr dyz 4176 24 0.757700 1 Kr dxx 29 -0.507678 1 Kr dzz 4177 27 -0.250022 1 Kr dyy 26 -0.225471 1 Kr dxz 4178 19 -0.180088 1 Kr dxy 22 -0.179109 1 Kr dyz 4179 18 -0.170367 1 Kr dxx 4180 4181 Vector 25 Occ=0.000000D+00 E= 4.960527D-01 4182 MO Center= -6.8D-17, 6.0D-16, 8.0D-16, r^2= 1.2D+00 4183 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4184 ----- ------------ --------------- ----- ------------ --------------- 4185 28 1.564122 1 Kr dyz 25 -0.394724 1 Kr dxy 4186 24 -0.359489 1 Kr dxx 22 -0.351689 1 Kr dyz 4187 26 0.315819 1 Kr dxz 29 0.260149 1 Kr dzz 4188 4189 Vector 26 Occ=0.000000D+00 E= 4.960527D-01 4190 MO Center= -3.1D-16, 1.1D-16, 9.4D-18, r^2= 1.2D+00 4191 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4192 ----- ------------ --------------- ----- ------------ --------------- 4193 26 1.442294 1 Kr dxz 27 -0.574109 1 Kr dyy 4194 24 0.330345 1 Kr dxx 20 -0.324297 1 Kr dxz 4195 29 0.243764 1 Kr dzz 28 -0.172080 1 Kr dyz 4196 4197 Vector 27 Occ=0.000000D+00 E= 4.960527D-01 4198 MO Center= -3.6D-16, 5.9D-16, 6.1D-16, r^2= 1.2D+00 4199 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4200 ----- ------------ --------------- ----- ------------ --------------- 4201 26 0.918958 1 Kr dxz 25 0.770909 1 Kr dxy 4202 27 0.740908 1 Kr dyy 29 -0.449763 1 Kr dzz 4203 24 -0.291145 1 Kr dxx 20 -0.206626 1 Kr dxz 4204 19 -0.173337 1 Kr dxy 21 -0.166591 1 Kr dyy 4205 4206 Vector 28 Occ=0.000000D+00 E= 1.755332D+00 4207 MO Center= 1.9D-16, -1.4D-16, -3.7D-16, r^2= 1.7D+00 4208 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4209 ----- ------------ --------------- ----- ------------ --------------- 4210 5 4.054454 1 Kr s 24 -1.977069 1 Kr dxx 4211 27 -1.977069 1 Kr dyy 29 -1.977069 1 Kr dzz 4212 3 -0.945185 1 Kr s 4 -0.502872 1 Kr s 4213 2 -0.159909 1 Kr s 4214 4215 4216 Parallel integral file used 4 records with 0 large values 4217 4218 ----------------------- 4219 Performance information 4220 ----------------------- 4221 4222 Timer overhead = 5.00D-07 seconds/call 4223 4224 Nr. of calls CPU time (s) Wall time (s) GFlops 4225 --------------- ------------------- ------------------------------ ------------------- 4226Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 4227dft: 1-e 6 6 6 0.0 0.0 0.0 2.95E-4 2.95E-4 2.97E-4 4.94E-5 0.0 0.0 0.0 4228dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 4229dft: xc 6 6 6 0.30 0.30 0.31 0.31 0.31 0.31 5.11E-2 0.0 0.0 0.0 4230dft:xcrho 42 60 90 4.40E-2 4.82E-2 5.30E-2 4.79E-2 4.94E-2 5.27E-2 5.86E-4 0.0 0.0 0.0 4231dft:tabcd 42 60 90 6.20E-2 6.85E-2 7.10E-2 6.50E-2 6.87E-2 7.11E-2 7.90E-4 0.0 0.0 0.0 4232dft:ebf 42 60 90 3.90E-2 4.45E-2 4.80E-2 3.98E-2 4.33E-2 4.57E-2 5.08E-4 0.0 0.0 0.0 4233dft:excf 42 60 90 1.10E-2 1.60E-2 1.80E-2 1.61E-2 1.69E-2 1.81E-2 2.01E-4 0.0 0.0 0.0 4234dft:diag 7 7 7 0.0 0.0 0.0 9.54E-4 9.56E-4 9.59E-4 1.37E-4 0.0 0.0 0.0 4235dft:vcoul 6 6 6 0.0 0.0 0.0 4.48E-5 4.68E-5 4.82E-5 8.03E-6 0.0 0.0 0.0 4236dft:bld12 6 6 6 9.99E-4 1.00E-3 1.00E-3 7.56E-4 7.57E-4 7.59E-4 1.26E-4 0.0 0.0 0.0 4237dft:diis 6 6 6 5.00E-3 5.75E-3 6.00E-3 2.57E-3 2.57E-3 2.57E-3 4.29E-4 0.0 0.0 0.0 4238dft:fockb 6 6 6 0.30 0.30 0.31 0.31 0.31 0.31 5.12E-2 0.0 0.0 0.0 4239dft:dgemm 49 49 49 2.00E-3 2.75E-3 3.00E-3 1.92E-3 1.98E-3 2.00E-3 4.09E-5 0.0 0.0 0.0 4240dft:scfen 1 1 1 1.00E-3 2.25E-3 3.00E-3 4.62E-3 4.62E-3 4.62E-3 4.62E-3 0.0 0.0 0.0 4241dft:scf 1 1 1 0.43 0.44 0.44 0.45 0.45 0.45 0.45 0.0 0.0 0.0 4242dft:total 1 1 1 0.45 0.46 0.46 0.47 0.47 0.47 0.47 0.0 0.0 0.0 4243 4244 The average no. of pstat calls per process was 3.36D+02 4245 with a timing overhead of 1.68D-04s 4246 4247 4248 Task times cpu: 0.5s wall: 0.5s 4249 4250 4251 NWChem Input Module 4252 ------------------- 4253 4254 4255 4256 NWChem DFT Module 4257 ----------------- 4258 4259 4260 4261 4262 Summary of "ao basis" -> "ao basis" (cartesian) 4263 ------------------------------------------------------------------------------ 4264 Tag Description Shells Functions and Types 4265 ---------------- ------------------------------ ------ --------------------- 4266 Kr user specified 11 29 5s4p2d 4267 4268 4269 Caching 1-el integrals 4270 4271 General Information 4272 ------------------- 4273 SCF calculation type: DFT 4274 Wavefunction type: closed shell. 4275 No. of atoms : 1 4276 No. of electrons : 36 4277 Alpha electrons : 18 4278 Beta electrons : 18 4279 Charge : 0 4280 Spin multiplicity: 1 4281 Use of symmetry is: off; symmetry adaption is: off 4282 Maximum number of iterations: 30 4283 AO basis - number of functions: 29 4284 number of shells: 11 4285 Convergence on energy requested: 1.00D-06 4286 Convergence on density requested: 1.00D-05 4287 Convergence on gradient requested: 5.00D-04 4288 4289 XC Information 4290 -------------- 4291 Slater Exchange Functional 1.000 local 4292 VWN V Correlation Functional 1.000 local 4293 4294 Grid Information 4295 ---------------- 4296 Grid used for XC integration: medium 4297 Radial quadrature: Mura-Knowles 4298 Angular quadrature: Lebedev. 4299 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 4300 --- ---------- --------- --------- --------- 4301 Kr 1.15 112 5.0 590 4302 Grid pruning is: on 4303 Number of quadrature shells: 112 4304 Spatial weights used: Erf1 4305 4306 Convergence Information 4307 ----------------------- 4308 Convergence aids based upon iterative change in 4309 total energy or number of iterations. 4310 Levelshifting, if invoked, occurs when the 4311 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 4312 DIIS, if invoked, will attempt to extrapolate 4313 using up to (NFOCK): 10 stored Fock matrices. 4314 4315 Damping( 0%) Levelshifting(0.5) DIIS 4316 --------------- ------------------- --------------- 4317 dE on: start ASAP start 4318 dE off: 2 iters 30 iters 30 iters 4319 4320 4321 Screening Tolerance Information 4322 ------------------------------- 4323 Density screening/tol_rho: 1.00D-10 4324 AO Gaussian exp screening on grid/accAOfunc: 14 4325 CD Gaussian exp screening on grid/accCDfunc: 20 4326 XC Gaussian exp screening on grid/accXCfunc: 20 4327 Schwarz screening/accCoul: 1.00D-08 4328 4329 ================================== 4330 === Current Density Functional === 4331 ================================== 4332 4333 1.00000000 PWB6K Exchange (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) 4334 4335 Superposition of Atomic Density Guess 4336 ------------------------------------- 4337 4338 Sum of atomic energies: -2751.43658543 4339 4340 Non-variational initial energy 4341 ------------------------------ 4342 4343 Total energy = -2751.436585 4344 1-e energy = -3827.731820 4345 2-e energy = 1076.295235 4346 HOMO = -0.525439 4347 LUMO = 0.441898 4348 4349 Time after variat. SCF: 4.1 4350 Time prior to 1st pass: 4.1 4351 4352 #quartets = 2.211D+03 #integrals = 1.726D+04 #direct = 0.0% #cached =100.0% 4353 4354 4355 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 4356 Record size in doubles = 65536 No. of integs per rec = 43688 4357 Max. records in memory = 2 Max. records in file = 47499998 4358 No. of bits per label = 8 No. of bits per value = 64 4359 4360 4361File balance: exchanges= 0 moved= 0 time= 0.0 4362 4363 4364 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 4365 Record size in doubles = 12289 No. of grid_pts per rec = 3070 4366 Max. records in memory = 7 Max. recs in file = 253312716 4367 4368 4369 Memory utilization after 1st SCF pass: 4370 Heap Space remaining (MW): 12.89 12885716 4371 Stack Space remaining (MW): 13.11 13106953 4372 4373 convergence iter energy DeltaE RMS-Dens Diis-err time 4374 ---------------- ----- ----------------- --------- --------- --------- ------ 4375 d= 0,ls=0.0,diis 1 -2752.5953168681 -2.75D+03 1.02D-02 5.43D-01 4.3 4376 d= 0,ls=0.0,diis 2 -2752.6012743922 -5.96D-03 3.29D-03 3.75D-03 4.3 4377 d= 0,ls=0.0,diis 3 -2752.6013758221 -1.01D-04 1.86D-03 1.24D-03 4.3 4378 d= 0,ls=0.0,diis 4 -2752.6015364941 -1.61D-04 3.08D-04 3.46D-05 4.4 4379 d= 0,ls=0.0,diis 5 -2752.6015425146 -6.02D-06 1.82D-06 1.06D-09 4.4 4380 d= 0,ls=0.0,diis 6 -2752.6015425148 -2.04D-10 6.33D-09 1.26D-14 4.4 4381 4382 4383 Total DFT energy = -2752.601542514803 4384 One electron energy = -3826.749644181215 4385 Coulomb energy = 1168.843554964035 4386 Exchange-Corr. energy = -94.695453297623 4387 Nuclear repulsion energy = 0.000000000000 4388 4389 Numeric. integr. density = 35.999999985760 4390 4391 Total iterative time = 0.3s 4392 4393 4394 4395 DFT Final Molecular Orbital Analysis 4396 ------------------------------------ 4397 4398 Vector 8 Occ=2.000000D+00 E=-7.106746D+00 4399 MO Center= -3.3D-17, 8.5D-17, -3.6D-16, r^2= 9.8D-02 4400 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4401 ----- ------------ --------------- ----- ------------ --------------- 4402 11 1.088588 1 Kr pz 8 -0.448670 1 Kr pz 4403 4404 Vector 9 Occ=2.000000D+00 E=-7.106746D+00 4405 MO Center= 4.1D-16, -4.6D-17, 8.7D-17, r^2= 9.8D-02 4406 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4407 ----- ------------ --------------- ----- ------------ --------------- 4408 9 0.773085 1 Kr px 10 -0.766397 1 Kr py 4409 6 -0.318633 1 Kr px 7 0.315877 1 Kr py 4410 4411 Vector 10 Occ=2.000000D+00 E=-3.059769D+00 4412 MO Center= -7.8D-16, -8.2D-16, 4.0D-17, r^2= 1.1D-01 4413 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4414 ----- ------------ --------------- ----- ------------ --------------- 4415 19 1.473853 1 Kr dxy 23 -0.512668 1 Kr dzz 4416 18 0.260562 1 Kr dxx 21 0.252106 1 Kr dyy 4417 4418 Vector 11 Occ=2.000000D+00 E=-3.059769D+00 4419 MO Center= -7.4D-16, -7.4D-16, -2.8D-19, r^2= 1.1D-01 4420 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4421 ----- ------------ --------------- ----- ------------ --------------- 4422 20 1.214863 1 Kr dxz 22 1.218568 1 Kr dyz 4423 4424 Vector 12 Occ=2.000000D+00 E=-3.059769D+00 4425 MO Center= -7.8D-16, -9.0D-16, -2.4D-19, r^2= 1.1D-01 4426 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4427 ----- ------------ --------------- ----- ------------ --------------- 4428 18 0.858588 1 Kr dxx 21 -0.862139 1 Kr dyy 4429 4430 Vector 13 Occ=2.000000D+00 E=-3.059769D+00 4431 MO Center= -4.5D-18, 4.4D-18, -4.6D-17, r^2= 1.1D-01 4432 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4433 ----- ------------ --------------- ----- ------------ --------------- 4434 20 1.217831 1 Kr dxz 22 -1.214112 1 Kr dyz 4435 4436 Vector 14 Occ=2.000000D+00 E=-3.059769D+00 4437 MO Center= -8.5D-17, 8.5D-17, -8.4D-17, r^2= 1.1D-01 4438 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4439 ----- ------------ --------------- ----- ------------ --------------- 4440 19 0.887505 1 Kr dxy 23 0.850396 1 Kr dzz 4441 18 -0.426203 1 Kr dxx 21 -0.424193 1 Kr dyy 4442 4443 Vector 15 Occ=2.000000D+00 E=-7.819202D-01 4444 MO Center= -2.6D-13, -2.6D-13, 5.5D-16, r^2= 8.2D-01 4445 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4446 ----- ------------ --------------- ----- ------------ --------------- 4447 4 0.679291 1 Kr s 3 0.484867 1 Kr s 4448 5 -0.461350 1 Kr s 2 0.175310 1 Kr s 4449 4450 Vector 16 Occ=2.000000D+00 E=-3.074549D-01 4451 MO Center= 5.5D-14, 5.6D-14, 1.0D-16, r^2= 1.3D+00 4452 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4453 ----- ------------ --------------- ----- ------------ --------------- 4454 12 0.614645 1 Kr px 13 0.616568 1 Kr py 4455 9 0.288561 1 Kr px 10 0.289464 1 Kr py 4456 15 0.199964 1 Kr px 16 0.200590 1 Kr py 4457 4458 Vector 17 Occ=2.000000D+00 E=-3.074549D-01 4459 MO Center= -1.1D-13, -1.1D-13, 5.3D-16, r^2= 1.3D+00 4460 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4461 ----- ------------ --------------- ----- ------------ --------------- 4462 14 0.870271 1 Kr pz 11 0.408571 1 Kr pz 4463 17 0.283128 1 Kr pz 4464 4465 Vector 18 Occ=2.000000D+00 E=-3.074549D-01 4466 MO Center= -1.1D-13, -1.1D-13, -5.7D-16, r^2= 1.3D+00 4467 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4468 ----- ------------ --------------- ----- ------------ --------------- 4469 12 0.616333 1 Kr px 13 -0.614415 1 Kr py 4470 9 0.289353 1 Kr px 10 -0.288453 1 Kr py 4471 15 0.200513 1 Kr px 16 -0.199889 1 Kr py 4472 4473 Vector 19 Occ=0.000000D+00 E= 2.768778D-01 4474 MO Center= -1.3D-11, -1.3D-11, -1.4D-14, r^2= 3.6D+00 4475 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4476 ----- ------------ --------------- ----- ------------ --------------- 4477 16 0.921099 1 Kr py 15 0.872206 1 Kr px 4478 13 -0.810132 1 Kr py 12 -0.767130 1 Kr px 4479 10 -0.267991 1 Kr py 9 -0.253766 1 Kr px 4480 4481 Vector 20 Occ=0.000000D+00 E= 2.768778D-01 4482 MO Center= -3.5D-15, 3.8D-15, -5.9D-14, r^2= 3.6D+00 4483 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4484 ----- ------------ --------------- ----- ------------ --------------- 4485 17 1.263801 1 Kr pz 14 -1.111548 1 Kr pz 4486 11 -0.367700 1 Kr pz 4487 4488 Vector 21 Occ=0.000000D+00 E= 2.768778D-01 4489 MO Center= -3.8D-13, 3.6D-13, 4.5D-14, r^2= 3.6D+00 4490 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4491 ----- ------------ --------------- ----- ------------ --------------- 4492 15 0.917725 1 Kr px 16 -0.868893 1 Kr py 4493 12 -0.807164 1 Kr px 13 0.764216 1 Kr py 4494 9 -0.267010 1 Kr px 10 0.252802 1 Kr py 4495 4496 Vector 22 Occ=0.000000D+00 E= 2.904941D-01 4497 MO Center= 1.3D-11, 1.3D-11, 2.8D-14, r^2= 2.8D+00 4498 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4499 ----- ------------ --------------- ----- ------------ --------------- 4500 5 3.521380 1 Kr s 4 1.904205 1 Kr s 4501 24 -0.695287 1 Kr dxx 27 -0.695287 1 Kr dyy 4502 29 -0.695287 1 Kr dzz 3 -0.304682 1 Kr s 4503 2 0.194015 1 Kr s 4504 4505 Vector 23 Occ=0.000000D+00 E= 4.958835D-01 4506 MO Center= 1.5D-13, 1.5D-13, 8.6D-16, r^2= 1.2D+00 4507 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4508 ----- ------------ --------------- ----- ------------ --------------- 4509 25 1.503741 1 Kr dxy 29 -0.533570 1 Kr dzz 4510 19 -0.338098 1 Kr dxy 24 0.272330 1 Kr dxx 4511 27 0.261241 1 Kr dyy 4512 4513 Vector 24 Occ=0.000000D+00 E= 4.958835D-01 4514 MO Center= 1.1D-13, 1.1D-13, -5.8D-16, r^2= 1.2D+00 4515 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4516 ----- ------------ --------------- ----- ------------ --------------- 4517 26 1.247556 1 Kr dxz 28 1.248148 1 Kr dyz 4518 20 -0.280498 1 Kr dxz 22 -0.280631 1 Kr dyz 4519 4520 Vector 25 Occ=0.000000D+00 E= 4.958835D-01 4521 MO Center= 1.1D-13, 1.1D-13, -2.1D-17, r^2= 1.2D+00 4522 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4523 ----- ------------ --------------- ----- ------------ --------------- 4524 27 -0.885513 1 Kr dyy 24 0.879209 1 Kr dxx 4525 21 0.199097 1 Kr dyy 18 -0.197680 1 Kr dxx 4526 4527 Vector 26 Occ=0.000000D+00 E= 4.958835D-01 4528 MO Center= -1.6D-15, 1.8D-15, -3.1D-16, r^2= 1.2D+00 4529 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4530 ----- ------------ --------------- ----- ------------ --------------- 4531 25 0.923962 1 Kr dxy 29 0.867958 1 Kr dzz 4532 24 -0.436928 1 Kr dxx 27 -0.431030 1 Kr dyy 4533 19 -0.207742 1 Kr dxy 23 -0.195150 1 Kr dzz 4534 4535 Vector 27 Occ=0.000000D+00 E= 4.958835D-01 4536 MO Center= -7.0D-16, 7.0D-16, -2.4D-16, r^2= 1.2D+00 4537 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4538 ----- ------------ --------------- ----- ------------ --------------- 4539 26 1.248082 1 Kr dxz 28 -1.247433 1 Kr dyz 4540 20 -0.280616 1 Kr dxz 22 0.280470 1 Kr dyz 4541 4542 Vector 28 Occ=0.000000D+00 E= 1.753346D+00 4543 MO Center= 1.9D-14, 1.9D-14, -3.7D-17, r^2= 1.7D+00 4544 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4545 ----- ------------ --------------- ----- ------------ --------------- 4546 5 4.052029 1 Kr s 24 -1.976639 1 Kr dxx 4547 27 -1.976639 1 Kr dyy 29 -1.976639 1 Kr dzz 4548 3 -0.944594 1 Kr s 4 -0.503991 1 Kr s 4549 2 -0.160029 1 Kr s 4550 4551 4552 Parallel integral file used 4 records with 0 large values 4553 4554 ----------------------- 4555 Performance information 4556 ----------------------- 4557 4558 Timer overhead = 4.00D-07 seconds/call 4559 4560 Nr. of calls CPU time (s) Wall time (s) GFlops 4561 --------------- ------------------- ------------------------------ ------------------- 4562Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 4563dft: 1-e 6 6 6 0.0 0.0 0.0 2.95E-4 2.96E-4 2.98E-4 4.97E-5 0.0 0.0 0.0 4564dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 4565dft: xc 6 6 6 0.30 0.30 0.30 0.31 0.31 0.31 5.11E-2 0.0 0.0 0.0 4566dft:xcrho 48 61 84 4.70E-2 4.97E-2 5.50E-2 4.92E-2 4.94E-2 4.98E-2 5.93E-4 0.0 0.0 0.0 4567dft:tabcd 48 61 84 6.40E-2 6.77E-2 7.10E-2 6.68E-2 7.01E-2 7.37E-2 8.77E-4 0.0 0.0 0.0 4568dft:ebf 48 61 84 4.20E-2 4.35E-2 4.50E-2 4.35E-2 4.43E-2 4.51E-2 5.36E-4 0.0 0.0 0.0 4569dft:excf 48 61 84 1.60E-2 1.80E-2 2.00E-2 1.66E-2 1.68E-2 1.72E-2 2.05E-4 0.0 0.0 0.0 4570dft:diag 7 7 7 9.99E-4 1.00E-3 1.00E-3 1.01E-3 1.01E-3 1.01E-3 1.45E-4 0.0 0.0 0.0 4571dft:vcoul 6 6 6 0.0 7.50E-4 1.00E-3 5.39E-5 5.56E-5 5.67E-5 9.46E-6 0.0 0.0 0.0 4572dft:bld12 6 6 6 0.0 0.0 0.0 7.50E-4 7.51E-4 7.52E-4 1.25E-4 0.0 0.0 0.0 4573dft:diis 6 6 6 2.00E-3 3.25E-3 4.00E-3 2.56E-3 2.56E-3 2.56E-3 4.27E-4 0.0 0.0 0.0 4574dft:fockb 6 6 6 0.30 0.30 0.30 0.31 0.31 0.31 5.12E-2 0.0 0.0 0.0 4575dft:dgemm 49 49 49 3.00E-3 3.00E-3 3.00E-3 1.93E-3 1.98E-3 2.00E-3 4.09E-5 0.0 0.0 0.0 4576dft:scfen 1 1 1 2.00E-3 3.50E-3 5.00E-3 4.36E-3 4.36E-3 4.36E-3 4.36E-3 0.0 0.0 0.0 4577dft:scf 1 1 1 0.44 0.44 0.44 0.45 0.45 0.45 0.45 0.0 0.0 0.0 4578dft:total 1 1 1 0.45 0.46 0.46 0.47 0.47 0.47 0.47 0.0 0.0 0.0 4579 4580 The average no. of pstat calls per process was 3.40D+02 4581 with a timing overhead of 1.36D-04s 4582 4583 4584 Task times cpu: 0.5s wall: 0.5s 4585 4586 4587 NWChem Input Module 4588 ------------------- 4589 4590 4591 4592 NWChem DFT Module 4593 ----------------- 4594 4595 4596 4597 4598 Summary of "ao basis" -> "ao basis" (cartesian) 4599 ------------------------------------------------------------------------------ 4600 Tag Description Shells Functions and Types 4601 ---------------- ------------------------------ ------ --------------------- 4602 Kr user specified 11 29 5s4p2d 4603 4604 4605 int_init: cando_txs set to always be F 4606 Caching 1-el integrals 4607 4608 General Information 4609 ------------------- 4610 SCF calculation type: DFT 4611 Wavefunction type: closed shell. 4612 No. of atoms : 1 4613 No. of electrons : 36 4614 Alpha electrons : 18 4615 Beta electrons : 18 4616 Charge : 0 4617 Spin multiplicity: 1 4618 Use of symmetry is: off; symmetry adaption is: off 4619 Maximum number of iterations: 30 4620 This is a Direct SCF calculation. 4621 AO basis - number of functions: 29 4622 number of shells: 11 4623 Convergence on energy requested: 1.00D-06 4624 Convergence on density requested: 1.00D-05 4625 Convergence on gradient requested: 5.00D-04 4626 4627 XC Information 4628 -------------- 4629 Slater Exchange Functional 1.000 local 4630 VWN V Correlation Functional 1.000 local 4631 4632 Range-Separation Parameters 4633 --------------------------- 4634 Alpha : 0.00 4635 Beta : 1.00 4636 Gamma : 0.50 4637 Short-Range HF : F 4638 4639 Grid Information 4640 ---------------- 4641 Grid used for XC integration: medium 4642 Radial quadrature: Mura-Knowles 4643 Angular quadrature: Lebedev. 4644 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 4645 --- ---------- --------- --------- --------- 4646 Kr 1.15 112 5.0 590 4647 Grid pruning is: on 4648 Number of quadrature shells: 112 4649 Spatial weights used: Erf1 4650 4651 Convergence Information 4652 ----------------------- 4653 Convergence aids based upon iterative change in 4654 total energy or number of iterations. 4655 Levelshifting, if invoked, occurs when the 4656 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 4657 DIIS, if invoked, will attempt to extrapolate 4658 using up to (NFOCK): 10 stored Fock matrices. 4659 4660 Damping( 0%) Levelshifting(0.5) DIIS 4661 --------------- ------------------- --------------- 4662 dE on: start ASAP start 4663 dE off: 2 iters 30 iters 30 iters 4664 4665 4666 Screening Tolerance Information 4667 ------------------------------- 4668 Density screening/tol_rho: 1.00D-10 4669 AO Gaussian exp screening on grid/accAOfunc: 14 4670 CD Gaussian exp screening on grid/accCDfunc: 20 4671 XC Gaussian exp screening on grid/accXCfunc: 20 4672 Schwarz screening/accCoul: 1.00D-08 4673 4674 ================================== 4675 === Current Density Functional === 4676 ================================== 4677 4678 1.00000000 Hartree-Fock Exchange 4679 1.00000000 BNL Exchange (R Baer, D Neuhauser, E Livshits, Phys.Chem.Chem.Phys. 9, 2932 (2007) doi:10.1039/B617919C) 4680 4681 Range-Separation Parameters 4682 --------------------------- 4683 Alpha : 0.00 4684 Beta : 1.00 4685 Gamma : 0.50 4686 Short-Range HF : F 4687 4688 Superposition of Atomic Density Guess 4689 ------------------------------------- 4690 4691 Sum of atomic energies: -2751.43658543 4692 4693 Non-variational initial energy 4694 ------------------------------ 4695 4696 Total energy = -2751.436585 4697 1-e energy = -3827.731820 4698 2-e energy = 1076.295235 4699 HOMO = -0.525439 4700 LUMO = 0.441898 4701 4702 Time after variat. SCF: 4.5 4703 Time prior to 1st pass: 4.5 4704 4705 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 4706 Record size in doubles = 12289 No. of grid_pts per rec = 3070 4707 Max. records in memory = 7 Max. recs in file = 253312716 4708 4709 4710 Memory utilization after 1st SCF pass: 4711 Heap Space remaining (MW): 13.02 13020592 4712 Stack Space remaining (MW): 13.11 13106953 4713 4714 convergence iter energy DeltaE RMS-Dens Diis-err time 4715 ---------------- ----- ----------------- --------- --------- --------- ------ 4716 d= 0,ls=0.0,diis 1 -2746.7703448126 -2.75D+03 1.14D-02 3.05D+00 4.6 4717 d= 0,ls=0.0,diis 2 -2746.7799281994 -9.58D-03 1.90D-03 2.16D-03 4.6 4718 d= 0,ls=0.0,diis 3 -2746.7800353777 -1.07D-04 4.16D-04 1.20D-04 4.7 4719 d= 0,ls=0.0,diis 4 -2746.7800465056 -1.11D-05 5.18D-05 9.43D-07 4.8 4720 d= 0,ls=0.0,diis 5 -2746.7800465932 -8.75D-08 3.83D-06 1.71D-09 4.8 4721 4722 4723 Total DFT energy = -2746.780046593169 4724 One electron energy = -3826.518192558477 4725 Coulomb energy = 1168.586244484469 4726 Exchange-Corr. energy = -88.848098519161 4727 Nuclear repulsion energy = 0.000000000000 4728 4729 Numeric. integr. density = 35.999999987017 4730 4731 Total iterative time = 0.3s 4732 4733 4734 4735 DFT Final Molecular Orbital Analysis 4736 ------------------------------------ 4737 4738 Vector 8 Occ=2.000000D+00 E=-7.345568D+00 4739 MO Center= -1.8D-14, -2.5D-14, -9.0D-15, r^2= 9.8D-02 4740 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4741 ----- ------------ --------------- ----- ------------ --------------- 4742 10 0.852711 1 Kr py 9 0.603088 1 Kr px 4743 7 -0.352258 1 Kr py 11 0.306661 1 Kr pz 4744 6 -0.249138 1 Kr px 4745 4746 Vector 9 Occ=2.000000D+00 E=-7.345568D+00 4747 MO Center= 9.7D-16, 3.2D-15, -1.1D-14, r^2= 9.8D-02 4748 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4749 ----- ------------ --------------- ----- ------------ --------------- 4750 11 1.039572 1 Kr pz 8 -0.429450 1 Kr pz 4751 10 -0.309751 1 Kr py 4752 4753 Vector 10 Occ=2.000000D+00 E=-3.304190D+00 4754 MO Center= 3.9D-16, 1.1D-16, 5.8D-17, r^2= 1.1D-01 4755 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4756 ----- ------------ --------------- ----- ------------ --------------- 4757 18 0.988871 1 Kr dxx 21 -0.572887 1 Kr dyy 4758 23 -0.415984 1 Kr dzz 4759 4760 Vector 11 Occ=2.000000D+00 E=-3.304190D+00 4761 MO Center= -3.7D-18, 2.2D-16, 2.3D-16, r^2= 1.1D-01 4762 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4763 ----- ------------ --------------- ----- ------------ --------------- 4764 23 0.901681 1 Kr dzz 21 -0.811093 1 Kr dyy 4765 4766 Vector 12 Occ=2.000000D+00 E=-3.304190D+00 4767 MO Center= 3.8D-16, 2.3D-16, 3.5D-16, r^2= 1.1D-01 4768 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4769 ----- ------------ --------------- ----- ------------ --------------- 4770 20 1.504432 1 Kr dxz 22 0.780536 1 Kr dyz 4771 19 0.292683 1 Kr dxy 4772 4773 Vector 13 Occ=2.000000D+00 E=-3.304190D+00 4774 MO Center= 1.9D-18, 7.4D-17, 9.1D-17, r^2= 1.1D-01 4775 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4776 ----- ------------ --------------- ----- ------------ --------------- 4777 22 1.469557 1 Kr dyz 20 -0.827898 1 Kr dxz 4778 19 0.336453 1 Kr dxy 4779 4780 Vector 14 Occ=2.000000D+00 E=-3.304190D+00 4781 MO Center= 1.5D-16, 1.5D-16, -4.8D-17, r^2= 1.1D-01 4782 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4783 ----- ------------ --------------- ----- ------------ --------------- 4784 19 1.661129 1 Kr dxy 22 -0.435178 1 Kr dyz 4785 4786 Vector 15 Occ=2.000000D+00 E=-1.037592D+00 4787 MO Center= 5.5D-14, 5.5D-14, 5.6D-14, r^2= 8.5D-01 4788 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4789 ----- ------------ --------------- ----- ------------ --------------- 4790 4 0.635023 1 Kr s 5 -0.511486 1 Kr s 4791 3 0.495646 1 Kr s 2 0.171283 1 Kr s 4792 4793 Vector 16 Occ=2.000000D+00 E=-4.859820D-01 4794 MO Center= 1.1D-15, 1.5D-15, 2.6D-15, r^2= 1.2D+00 4795 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4796 ----- ------------ --------------- ----- ------------ --------------- 4797 13 0.639225 1 Kr py 14 -0.607347 1 Kr pz 4798 10 0.300695 1 Kr py 11 -0.285700 1 Kr pz 4799 16 0.196006 1 Kr py 17 -0.186232 1 Kr pz 4800 4801 Vector 17 Occ=2.000000D+00 E=-4.859820D-01 4802 MO Center= 2.5D-14, -2.1D-14, -2.2D-14, r^2= 1.2D+00 4803 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4804 ----- ------------ --------------- ----- ------------ --------------- 4805 14 -0.525641 1 Kr pz 12 0.511260 1 Kr px 4806 13 -0.489834 1 Kr py 11 -0.247265 1 Kr pz 4807 9 0.240500 1 Kr px 10 -0.230421 1 Kr py 4808 17 -0.161178 1 Kr pz 15 0.156768 1 Kr px 4809 16 -0.150199 1 Kr py 4810 4811 Vector 18 Occ=2.000000D+00 E=-4.859820D-01 4812 MO Center= -9.3D-14, -4.6D-14, -4.6D-14, r^2= 1.2D+00 4813 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4814 ----- ------------ --------------- ----- ------------ --------------- 4815 12 0.718395 1 Kr px 14 0.363942 1 Kr pz 4816 13 0.359272 1 Kr py 9 0.337937 1 Kr px 4817 15 0.220283 1 Kr px 11 0.171201 1 Kr pz 4818 10 0.169004 1 Kr py 4819 4820 Vector 19 Occ=0.000000D+00 E= 4.161825D-01 4821 MO Center= 7.1D-13, 1.5D-12, 4.4D-13, r^2= 3.6D+00 4822 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4823 ----- ------------ --------------- ----- ------------ --------------- 4824 16 1.110442 1 Kr py 13 -0.966776 1 Kr py 4825 15 0.525288 1 Kr px 12 -0.457328 1 Kr px 4826 17 0.327519 1 Kr pz 10 -0.320030 1 Kr py 4827 14 -0.285146 1 Kr pz 9 -0.151388 1 Kr px 4828 4829 Vector 20 Occ=0.000000D+00 E= 4.161825D-01 4830 MO Center= 6.1D-13, -3.7D-13, 2.8D-13, r^2= 3.6D+00 4831 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4832 ----- ------------ --------------- ----- ------------ --------------- 4833 15 1.012152 1 Kr px 12 -0.881203 1 Kr px 4834 16 -0.615077 1 Kr py 13 0.535500 1 Kr py 4835 17 0.462066 1 Kr pz 14 -0.402286 1 Kr pz 4836 9 -0.291703 1 Kr px 10 0.177266 1 Kr py 4837 4838 Vector 21 Occ=0.000000D+00 E= 4.161825D-01 4839 MO Center= -2.0D-13, -2.6D-14, 3.9D-13, r^2= 3.6D+00 4840 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4841 ----- ------------ --------------- ----- ------------ --------------- 4842 17 1.138202 1 Kr pz 14 -0.990945 1 Kr pz 4843 15 -0.562048 1 Kr px 12 0.489331 1 Kr px 4844 11 -0.328031 1 Kr pz 9 0.161982 1 Kr px 4845 4846 Vector 22 Occ=0.000000D+00 E= 4.334397D-01 4847 MO Center= -1.1D-12, -1.1D-12, -1.1D-12, r^2= 2.8D+00 4848 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4849 ----- ------------ --------------- ----- ------------ --------------- 4850 5 3.583395 1 Kr s 4 1.906817 1 Kr s 4851 24 -0.730731 1 Kr dxx 27 -0.730731 1 Kr dyy 4852 29 -0.730731 1 Kr dzz 3 -0.302984 1 Kr s 4853 2 0.194311 1 Kr s 4854 4855 Vector 23 Occ=0.000000D+00 E= 6.710472D-01 4856 MO Center= -6.6D-18, -3.9D-16, -3.8D-17, r^2= 1.2D+00 4857 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4858 ----- ------------ --------------- ----- ------------ --------------- 4859 28 1.410047 1 Kr dyz 25 1.031451 1 Kr dxy 4860 22 -0.319829 1 Kr dyz 26 0.251128 1 Kr dxz 4861 19 -0.233955 1 Kr dxy 4862 4863 Vector 24 Occ=0.000000D+00 E= 6.710472D-01 4864 MO Center= -2.6D-16, 7.1D-16, 1.9D-16, r^2= 1.2D+00 4865 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4866 ----- ------------ --------------- ----- ------------ --------------- 4867 25 1.426779 1 Kr dxy 28 -1.038591 1 Kr dyz 4868 19 -0.323624 1 Kr dxy 22 0.235574 1 Kr dyz 4869 4870 Vector 25 Occ=0.000000D+00 E= 6.710472D-01 4871 MO Center= 2.7D-16, -5.4D-18, -4.5D-16, r^2= 1.2D+00 4872 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4873 ----- ------------ --------------- ----- ------------ --------------- 4874 26 1.746798 1 Kr dxz 20 -0.396211 1 Kr dxz 4875 28 -0.219741 1 Kr dyz 4876 4877 Vector 26 Occ=0.000000D+00 E= 6.710472D-01 4878 MO Center= -4.4D-17, -4.8D-16, 5.1D-17, r^2= 1.2D+00 4879 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4880 ----- ------------ --------------- ----- ------------ --------------- 4881 24 0.928410 1 Kr dxx 27 -0.827989 1 Kr dyy 4882 18 -0.210583 1 Kr dxx 21 0.187805 1 Kr dyy 4883 4884 Vector 27 Occ=0.000000D+00 E= 6.710472D-01 4885 MO Center= -1.7D-16, -3.5D-17, -2.8D-16, r^2= 1.2D+00 4886 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4887 ----- ------------ --------------- ----- ------------ --------------- 4888 29 1.014057 1 Kr dzz 27 -0.593996 1 Kr dyy 4889 24 -0.420062 1 Kr dxx 23 -0.230010 1 Kr dzz 4890 4891 Vector 28 Occ=0.000000D+00 E= 1.962445D+00 4892 MO Center= 1.1D-14, 1.1D-14, 1.1D-14, r^2= 1.7D+00 4893 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4894 ----- ------------ --------------- ----- ------------ --------------- 4895 5 3.992425 1 Kr s 24 -1.964301 1 Kr dxx 4896 27 -1.964301 1 Kr dyy 29 -1.964301 1 Kr dzz 4897 3 -0.942942 1 Kr s 4 -0.541657 1 Kr s 4898 2 -0.166276 1 Kr s 4899 4900 ----------------------- 4901 Performance information 4902 ----------------------- 4903 4904 Timer overhead = 2.00D-07 seconds/call 4905 4906 Nr. of calls CPU time (s) Wall time (s) GFlops 4907 --------------- ------------------- ------------------------------ ------------------- 4908Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 4909dft: 1-e 5 5 5 0.0 0.0 0.0 2.46E-4 2.48E-4 2.50E-4 5.00E-5 0.0 0.0 0.0 4910dft: gues 1 1 1 6.00E-2 6.12E-2 6.30E-2 6.38E-2 6.38E-2 6.38E-2 6.38E-2 0.0 0.0 0.0 4911dft: xc 5 5 5 0.29 0.29 0.29 0.30 0.30 0.30 5.90E-2 0.0 0.0 0.0 4912dft:xcrho 40 50 65 1.60E-2 1.60E-2 1.60E-2 1.54E-2 1.60E-2 1.64E-2 2.53E-4 0.0 0.0 0.0 4913dft:tabcd 40 50 65 9.00E-3 1.10E-2 1.50E-2 1.06E-2 1.16E-2 1.27E-2 1.95E-4 0.0 0.0 0.0 4914dft:ebf 40 50 65 9.00E-3 1.07E-2 1.20E-2 1.06E-2 1.12E-2 1.17E-2 1.80E-4 0.0 0.0 0.0 4915dft:excf 40 50 65 6.00E-3 7.00E-3 9.00E-3 6.50E-3 6.89E-3 7.36E-3 1.13E-4 0.0 0.0 0.0 4916dft:diag 6 6 6 0.0 7.50E-4 1.00E-3 8.30E-4 8.30E-4 8.30E-4 1.38E-4 0.0 0.0 0.0 4917dft:vcoul 5 5 5 0.0 0.0 0.0 4.08E-5 4.15E-5 4.27E-5 8.54E-6 0.0 0.0 0.0 4918dft:bld12 5 5 5 0.0 0.0 0.0 6.32E-4 6.33E-4 6.34E-4 1.27E-4 0.0 0.0 0.0 4919dft:diis 5 5 5 2.00E-3 3.25E-3 4.00E-3 2.15E-3 2.15E-3 2.15E-3 4.31E-4 0.0 0.0 0.0 4920dft:fockb 5 5 5 0.29 0.29 0.29 0.30 0.30 0.30 5.91E-2 0.0 0.0 0.0 4921dft:dgemm 41 41 41 2.00E-3 2.75E-3 3.00E-3 1.62E-3 1.67E-3 1.69E-3 4.11E-5 0.0 0.0 0.0 4922dft:scfen 1 1 1 3.00E-3 4.00E-3 5.00E-3 4.45E-3 4.45E-3 4.45E-3 4.45E-3 0.0 0.0 0.0 4923dft:scf 1 1 1 0.36 0.36 0.36 0.37 0.37 0.37 0.37 0.0 0.0 0.0 4924dft:total 1 1 1 0.37 0.38 0.38 0.39 0.39 0.39 0.39 0.0 0.0 0.0 4925 4926 The average no. of pstat calls per process was 2.81D+02 4927 with a timing overhead of 5.62D-05s 4928 4929 4930 Task times cpu: 0.4s wall: 0.4s 4931 4932 4933 NWChem Input Module 4934 ------------------- 4935 4936 4937 4938 NWChem DFT Module 4939 ----------------- 4940 4941 4942 4943 4944 Summary of "ao basis" -> "ao basis" (cartesian) 4945 ------------------------------------------------------------------------------ 4946 Tag Description Shells Functions and Types 4947 ---------------- ------------------------------ ------ --------------------- 4948 Kr user specified 11 29 5s4p2d 4949 4950 4951 int_init: cando_txs set to always be F 4952 Caching 1-el integrals 4953 4954 General Information 4955 ------------------- 4956 SCF calculation type: DFT 4957 Wavefunction type: closed shell. 4958 No. of atoms : 1 4959 No. of electrons : 36 4960 Alpha electrons : 18 4961 Beta electrons : 18 4962 Charge : 0 4963 Spin multiplicity: 1 4964 Use of symmetry is: off; symmetry adaption is: off 4965 Maximum number of iterations: 30 4966 This is a Direct SCF calculation. 4967 AO basis - number of functions: 29 4968 number of shells: 11 4969 Convergence on energy requested: 1.00D-06 4970 Convergence on density requested: 1.00D-05 4971 Convergence on gradient requested: 5.00D-04 4972 4973 XC Information 4974 -------------- 4975 Slater Exchange Functional 1.000 local 4976 VWN V Correlation Functional 1.000 local 4977 4978 Range-Separation Parameters 4979 --------------------------- 4980 Alpha : 0.19 4981 Beta : 0.46 4982 Gamma : 0.33 4983 Short-Range HF : F 4984 4985 Grid Information 4986 ---------------- 4987 Grid used for XC integration: medium 4988 Radial quadrature: Mura-Knowles 4989 Angular quadrature: Lebedev. 4990 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 4991 --- ---------- --------- --------- --------- 4992 Kr 1.15 112 5.0 590 4993 Grid pruning is: on 4994 Number of quadrature shells: 112 4995 Spatial weights used: Erf1 4996 4997 Convergence Information 4998 ----------------------- 4999 Convergence aids based upon iterative change in 5000 total energy or number of iterations. 5001 Levelshifting, if invoked, occurs when the 5002 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 5003 DIIS, if invoked, will attempt to extrapolate 5004 using up to (NFOCK): 10 stored Fock matrices. 5005 5006 Damping( 0%) Levelshifting(0.5) DIIS 5007 --------------- ------------------- --------------- 5008 dE on: start ASAP start 5009 dE off: 2 iters 30 iters 30 iters 5010 5011 5012 Screening Tolerance Information 5013 ------------------------------- 5014 Density screening/tol_rho: 1.00D-10 5015 AO Gaussian exp screening on grid/accAOfunc: 14 5016 CD Gaussian exp screening on grid/accCDfunc: 20 5017 XC Gaussian exp screening on grid/accXCfunc: 20 5018 Schwarz screening/accCoul: 1.00D-08 5019 5020 ================================== 5021 === Current Density Functional === 5022 ================================== 5023 5024 1.00000000 Hartree-Fock Exchange 5025 1.00000000 CAM-B88 Exchange (T Yanai, DP Tew, NC Handy, Chem.Phys.Lett. 393, 51 (2004) doi:10.1016/j.cplett.2004.06.011) 5026 5027 Range-Separation Parameters 5028 --------------------------- 5029 Alpha : 0.19 5030 Beta : 0.46 5031 Gamma : 0.33 5032 Short-Range HF : F 5033 5034 Superposition of Atomic Density Guess 5035 ------------------------------------- 5036 5037 Sum of atomic energies: -2751.43658543 5038 5039 Non-variational initial energy 5040 ------------------------------ 5041 5042 Total energy = -2751.436585 5043 1-e energy = -3827.731820 5044 2-e energy = 1076.295235 5045 HOMO = -0.525439 5046 LUMO = 0.441898 5047 5048 Time after variat. SCF: 4.9 5049 Time prior to 1st pass: 4.9 5050 5051 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 5052 Record size in doubles = 12289 No. of grid_pts per rec = 3070 5053 Max. records in memory = 7 Max. recs in file = 253312716 5054 5055 5056 Memory utilization after 1st SCF pass: 5057 Heap Space remaining (MW): 13.02 13020592 5058 Stack Space remaining (MW): 13.11 13106953 5059 5060 convergence iter energy DeltaE RMS-Dens Diis-err time 5061 ---------------- ----- ----------------- --------- --------- --------- ------ 5062 d= 0,ls=0.0,diis 1 -2751.3395211200 -2.75D+03 7.39D-03 4.87D-01 5.0 5063 d= 0,ls=0.0,diis 2 -2751.3433451589 -3.82D-03 1.41D-03 1.28D-03 5.1 5064 d= 0,ls=0.0,diis 3 -2751.3434140814 -6.89D-05 4.96D-04 1.22D-04 5.2 5065 d= 0,ls=0.0,diis 4 -2751.3434276440 -1.36D-05 6.03D-05 2.14D-06 5.2 5066 d= 0,ls=0.0,diis 5 -2751.3434279024 -2.58D-07 3.08D-06 1.80D-09 5.3 5067 5068 5069 Total DFT energy = -2751.343427902360 5070 One electron energy = -3826.927289003685 5071 Coulomb energy = 1169.031285328608 5072 Exchange-Corr. energy = -93.447424227283 5073 Nuclear repulsion energy = 0.000000000000 5074 5075 Numeric. integr. density = 35.999999986337 5076 5077 Total iterative time = 0.4s 5078 5079 5080 5081 DFT Final Molecular Orbital Analysis 5082 ------------------------------------ 5083 5084 Vector 8 Occ=2.000000D+00 E=-7.422808D+00 5085 MO Center= -3.4D-17, 1.3D-16, 2.9D-16, r^2= 9.7D-02 5086 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5087 ----- ------------ --------------- ----- ------------ --------------- 5088 11 0.879154 1 Kr pz 9 -0.631095 1 Kr px 5089 8 -0.362647 1 Kr pz 6 0.260324 1 Kr px 5090 5091 Vector 9 Occ=2.000000D+00 E=-7.422808D+00 5092 MO Center= 1.3D-16, -4.7D-16, 5.8D-18, r^2= 9.7D-02 5093 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5094 ----- ------------ --------------- ----- ------------ --------------- 5095 10 1.068695 1 Kr py 7 -0.440832 1 Kr py 5096 9 -0.216429 1 Kr px 5097 5098 Vector 10 Occ=2.000000D+00 E=-3.285635D+00 5099 MO Center= 1.3D-16, 1.7D-17, -3.2D-17, r^2= 1.1D-01 5100 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5101 ----- ------------ --------------- ----- ------------ --------------- 5102 18 0.986437 1 Kr dxx 21 -0.532189 1 Kr dyy 5103 23 -0.454248 1 Kr dzz 5104 5105 Vector 11 Occ=2.000000D+00 E=-3.285635D+00 5106 MO Center= -2.7D-17, 5.6D-17, -2.0D-16, r^2= 1.1D-01 5107 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5108 ----- ------------ --------------- ----- ------------ --------------- 5109 22 0.951601 1 Kr dyz 23 0.691058 1 Kr dzz 5110 21 -0.585575 1 Kr dyy 19 0.507455 1 Kr dxy 5111 20 -0.368932 1 Kr dxz 5112 5113 Vector 12 Occ=2.000000D+00 E=-3.285635D+00 5114 MO Center= -8.8D-17, 1.6D-16, -7.0D-17, r^2= 1.1D-01 5115 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5116 ----- ------------ --------------- ----- ------------ --------------- 5117 22 -0.929148 1 Kr dyz 20 0.904209 1 Kr dxz 5118 21 -0.571598 1 Kr dyy 23 0.515534 1 Kr dzz 5119 19 -0.300237 1 Kr dxy 5120 5121 Vector 13 Occ=2.000000D+00 E=-3.285635D+00 5122 MO Center= 8.7D-17, -6.8D-18, -3.4D-17, r^2= 1.1D-01 5123 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5124 ----- ------------ --------------- ----- ------------ --------------- 5125 19 1.320772 1 Kr dxy 20 1.032623 1 Kr dxz 5126 23 -0.177956 1 Kr dzz 21 0.172953 1 Kr dyy 5127 22 0.168454 1 Kr dyz 5128 5129 Vector 14 Occ=2.000000D+00 E=-3.285635D+00 5130 MO Center= -8.6D-17, 1.3D-18, 2.5D-17, r^2= 1.1D-01 5131 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5132 ----- ------------ --------------- ----- ------------ --------------- 5133 22 1.069850 1 Kr dyz 20 0.964981 1 Kr dxz 5134 19 -0.929952 1 Kr dxy 5135 5136 Vector 15 Occ=2.000000D+00 E=-9.360201D-01 5137 MO Center= 3.4D-17, -8.4D-17, -3.1D-18, r^2= 8.4D-01 5138 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5139 ----- ------------ --------------- ----- ------------ --------------- 5140 4 0.655876 1 Kr s 3 0.484980 1 Kr s 5141 5 -0.481300 1 Kr s 2 0.171543 1 Kr s 5142 5143 Vector 16 Occ=2.000000D+00 E=-4.135453D-01 5144 MO Center= 3.6D-16, 2.7D-16, 9.0D-16, r^2= 1.3D+00 5145 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5146 ----- ------------ --------------- ----- ------------ --------------- 5147 14 0.859173 1 Kr pz 11 0.401955 1 Kr pz 5148 17 0.272212 1 Kr pz 13 0.150498 1 Kr py 5149 5150 Vector 17 Occ=2.000000D+00 E=-4.135453D-01 5151 MO Center= 4.5D-17, 1.0D-15, -5.4D-16, r^2= 1.3D+00 5152 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5153 ----- ------------ --------------- ----- ------------ --------------- 5154 13 0.860401 1 Kr py 10 0.402529 1 Kr py 5155 16 0.272601 1 Kr py 5156 5157 Vector 18 Occ=2.000000D+00 E=-4.135453D-01 5158 MO Center= 5.0D-16, -2.0D-16, -4.2D-16, r^2= 1.3D+00 5159 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5160 ----- ------------ --------------- ----- ------------ --------------- 5161 12 0.868896 1 Kr px 9 0.406503 1 Kr px 5162 15 0.275292 1 Kr px 5163 5164 Vector 19 Occ=0.000000D+00 E= 3.687310D-01 5165 MO Center= 2.7D-14, -2.4D-14, 9.2D-14, r^2= 3.6D+00 5166 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5167 ----- ------------ --------------- ----- ------------ --------------- 5168 17 1.181541 1 Kr pz 14 -1.034443 1 Kr pz 5169 15 0.347948 1 Kr px 11 -0.341103 1 Kr pz 5170 16 -0.308717 1 Kr py 12 -0.304629 1 Kr px 5171 13 0.270282 1 Kr py 5172 5173 Vector 20 Occ=0.000000D+00 E= 3.687310D-01 5174 MO Center= 4.1D-15, -2.1D-14, -6.2D-15, r^2= 3.6D+00 5175 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5176 ----- ------------ --------------- ----- ------------ --------------- 5177 16 1.191606 1 Kr py 13 -1.043254 1 Kr py 5178 17 0.377289 1 Kr pz 10 -0.344008 1 Kr py 5179 14 -0.330317 1 Kr pz 15 -0.223924 1 Kr px 5180 12 0.196046 1 Kr px 5181 5182 Vector 21 Occ=0.000000D+00 E= 3.687310D-01 5183 MO Center= -5.2D-14, -1.3D-14, 1.2D-14, r^2= 3.6D+00 5184 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5185 ----- ------------ --------------- ----- ------------ --------------- 5186 15 1.200501 1 Kr px 12 -1.051043 1 Kr px 5187 9 -0.346576 1 Kr px 16 0.311742 1 Kr py 5188 13 -0.272931 1 Kr py 17 -0.272079 1 Kr pz 5189 14 0.238206 1 Kr pz 5190 5191 Vector 22 Occ=0.000000D+00 E= 3.785010D-01 5192 MO Center= 2.1D-14, 5.8D-14, -9.7D-14, r^2= 2.8D+00 5193 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5194 ----- ------------ --------------- ----- ------------ --------------- 5195 5 3.561219 1 Kr s 4 1.905087 1 Kr s 5196 24 -0.717296 1 Kr dxx 27 -0.717296 1 Kr dyy 5197 29 -0.717296 1 Kr dzz 3 -0.308151 1 Kr s 5198 2 0.193340 1 Kr s 5199 5200 Vector 23 Occ=0.000000D+00 E= 6.024764D-01 5201 MO Center= -2.8D-16, -2.8D-16, -6.1D-16, r^2= 1.2D+00 5202 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5203 ----- ------------ --------------- ----- ------------ --------------- 5204 29 0.989753 1 Kr dzz 27 -0.704247 1 Kr dyy 5205 24 -0.285506 1 Kr dxx 23 -0.221571 1 Kr dzz 5206 21 0.157656 1 Kr dyy 5207 5208 Vector 24 Occ=0.000000D+00 E= 6.024764D-01 5209 MO Center= -2.1D-16, 4.0D-17, 2.6D-17, r^2= 1.2D+00 5210 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5211 ----- ------------ --------------- ----- ------------ --------------- 5212 24 0.975695 1 Kr dxx 27 -0.735742 1 Kr dyy 5213 29 -0.239953 1 Kr dzz 18 -0.218423 1 Kr dxx 5214 21 0.164707 1 Kr dyy 5215 5216 Vector 25 Occ=0.000000D+00 E= 6.024764D-01 5217 MO Center= -9.5D-17, -4.1D-16, 9.4D-16, r^2= 1.2D+00 5218 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5219 ----- ------------ --------------- ----- ------------ --------------- 5220 28 1.629061 1 Kr dyz 26 0.667450 1 Kr dxz 5221 22 -0.364689 1 Kr dyz 5222 5223 Vector 26 Occ=0.000000D+00 E= 6.024764D-01 5224 MO Center= -2.2D-16, -4.7D-17, 9.7D-18, r^2= 1.2D+00 5225 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5226 ----- ------------ --------------- ----- ------------ --------------- 5227 25 1.761639 1 Kr dxy 19 -0.394369 1 Kr dxy 5228 5229 Vector 27 Occ=0.000000D+00 E= 6.024764D-01 5230 MO Center= -1.2D-16, 6.5D-17, 2.0D-16, r^2= 1.2D+00 5231 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5232 ----- ------------ --------------- ----- ------------ --------------- 5233 26 1.628352 1 Kr dxz 28 -0.674384 1 Kr dyz 5234 20 -0.364530 1 Kr dxz 22 0.150971 1 Kr dyz 5235 5236 Vector 28 Occ=0.000000D+00 E= 1.892801D+00 5237 MO Center= 1.1D-16, 1.1D-16, -1.4D-16, r^2= 1.7D+00 5238 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5239 ----- ------------ --------------- ----- ------------ --------------- 5240 5 4.015598 1 Kr s 24 -1.969248 1 Kr dxx 5241 27 -1.969248 1 Kr dyy 29 -1.969248 1 Kr dzz 5242 3 -0.939229 1 Kr s 4 -0.528777 1 Kr s 5243 2 -0.162768 1 Kr s 5244 5245 ----------------------- 5246 Performance information 5247 ----------------------- 5248 5249 Timer overhead = 2.00D-07 seconds/call 5250 5251 Nr. of calls CPU time (s) Wall time (s) GFlops 5252 --------------- ------------------- ------------------------------ ------------------- 5253Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 5254dft: 1-e 5 5 5 0.0 0.0 0.0 2.45E-4 2.47E-4 2.49E-4 4.99E-5 0.0 0.0 0.0 5255dft: gues 1 1 1 6.00E-2 6.22E-2 6.40E-2 6.36E-2 6.36E-2 6.37E-2 6.37E-2 0.0 0.0 0.0 5256dft: xc 5 5 5 0.40 0.41 0.41 0.41 0.41 0.41 8.19E-2 0.0 0.0 0.0 5257dft:xcrho 45 50 55 3.70E-2 4.00E-2 4.20E-2 4.01E-2 4.16E-2 4.29E-2 7.80E-4 0.0 0.0 0.0 5258dft:tabcd 45 50 55 5.40E-2 5.75E-2 6.10E-2 5.79E-2 5.92E-2 6.19E-2 1.13E-3 0.0 0.0 0.0 5259dft:ebf 45 50 55 3.40E-2 3.62E-2 4.10E-2 3.50E-2 3.68E-2 3.87E-2 7.04E-4 0.0 0.0 0.0 5260dft:excf 45 50 55 1.40E-2 1.55E-2 1.90E-2 1.43E-2 1.51E-2 1.57E-2 2.85E-4 0.0 0.0 0.0 5261dft:diag 6 6 6 2.00E-3 2.75E-3 3.00E-3 8.32E-4 8.33E-4 8.36E-4 1.39E-4 0.0 0.0 0.0 5262dft:vcoul 5 5 5 0.0 0.0 0.0 3.79E-5 3.97E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 5263dft:bld12 5 5 5 0.0 0.0 0.0 6.25E-4 6.26E-4 6.28E-4 1.26E-4 0.0 0.0 0.0 5264dft:diis 5 5 5 0.0 0.0 0.0 2.09E-3 2.10E-3 2.10E-3 4.20E-4 0.0 0.0 0.0 5265dft:fockb 5 5 5 0.40 0.41 0.41 0.41 0.41 0.41 8.20E-2 0.0 0.0 0.0 5266dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 1.60E-3 1.65E-3 1.66E-3 4.06E-5 0.0 0.0 0.0 5267dft:scfen 1 1 1 9.99E-4 3.50E-3 5.00E-3 4.43E-3 4.43E-3 4.43E-3 4.43E-3 0.0 0.0 0.0 5268dft:scf 1 1 1 0.47 0.48 0.48 0.48 0.48 0.48 0.48 0.0 0.0 0.0 5269dft:total 1 1 1 0.49 0.49 0.50 0.50 0.50 0.50 0.50 0.0 0.0 0.0 5270 5271 The average no. of pstat calls per process was 2.81D+02 5272 with a timing overhead of 5.62D-05s 5273 5274 5275 Task times cpu: 0.5s wall: 0.5s 5276 5277 5278 NWChem Input Module 5279 ------------------- 5280 5281 5282 5283 NWChem DFT Module 5284 ----------------- 5285 5286 5287 5288 5289 Summary of "ao basis" -> "ao basis" (cartesian) 5290 ------------------------------------------------------------------------------ 5291 Tag Description Shells Functions and Types 5292 ---------------- ------------------------------ ------ --------------------- 5293 Kr user specified 11 29 5s4p2d 5294 5295 5296 int_init: cando_txs set to always be F 5297 Caching 1-el integrals 5298 5299 General Information 5300 ------------------- 5301 SCF calculation type: DFT 5302 Wavefunction type: closed shell. 5303 No. of atoms : 1 5304 No. of electrons : 36 5305 Alpha electrons : 18 5306 Beta electrons : 18 5307 Charge : 0 5308 Spin multiplicity: 1 5309 Use of symmetry is: off; symmetry adaption is: off 5310 Maximum number of iterations: 30 5311 This is a Direct SCF calculation. 5312 AO basis - number of functions: 29 5313 number of shells: 11 5314 Convergence on energy requested: 1.00D-06 5315 Convergence on density requested: 1.00D-05 5316 Convergence on gradient requested: 5.00D-04 5317 5318 XC Information 5319 -------------- 5320 Slater Exchange Functional 1.000 local 5321 VWN V Correlation Functional 1.000 local 5322 5323 Range-Separation Parameters 5324 --------------------------- 5325 Alpha : 0.50 5326 Beta : 0.50 5327 Gamma : 0.30 5328 Short-Range HF : F 5329 5330 Grid Information 5331 ---------------- 5332 Grid used for XC integration: medium 5333 Radial quadrature: Mura-Knowles 5334 Angular quadrature: Lebedev. 5335 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 5336 --- ---------- --------- --------- --------- 5337 Kr 1.15 112 5.0 590 5338 Grid pruning is: on 5339 Number of quadrature shells: 112 5340 Spatial weights used: Erf1 5341 5342 Convergence Information 5343 ----------------------- 5344 Convergence aids based upon iterative change in 5345 total energy or number of iterations. 5346 Levelshifting, if invoked, occurs when the 5347 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 5348 DIIS, if invoked, will attempt to extrapolate 5349 using up to (NFOCK): 10 stored Fock matrices. 5350 5351 Damping( 0%) Levelshifting(0.5) DIIS 5352 --------------- ------------------- --------------- 5353 dE on: start ASAP start 5354 dE off: 2 iters 30 iters 30 iters 5355 5356 5357 Screening Tolerance Information 5358 ------------------------------- 5359 Density screening/tol_rho: 1.00D-10 5360 AO Gaussian exp screening on grid/accAOfunc: 14 5361 CD Gaussian exp screening on grid/accCDfunc: 20 5362 XC Gaussian exp screening on grid/accXCfunc: 20 5363 Schwarz screening/accCoul: 1.00D-08 5364 5365 ================================== 5366 === Current Density Functional === 5367 ================================== 5368 5369 1.00000000 Hartree-Fock Exchange 5370 1.00000000 CAM-LSD Exchange (T Yanai, DP Tew, NC Handy, Chem.Phys.Lett. 393, 51 (2004) doi:10.1016/j.cplett.2004.06.011) 5371 5372 Range-Separation Parameters 5373 --------------------------- 5374 Alpha : 0.50 5375 Beta : 0.50 5376 Gamma : 0.30 5377 Short-Range HF : F 5378 5379 Superposition of Atomic Density Guess 5380 ------------------------------------- 5381 5382 Sum of atomic energies: -2751.43658543 5383 5384 Non-variational initial energy 5385 ------------------------------ 5386 5387 Total energy = -2751.436585 5388 1-e energy = -3827.731820 5389 2-e energy = 1076.295235 5390 HOMO = -0.525439 5391 LUMO = 0.441898 5392 5393 Time after variat. SCF: 5.4 5394 Time prior to 1st pass: 5.4 5395 5396 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 5397 Record size in doubles = 12289 No. of grid_pts per rec = 3070 5398 Max. records in memory = 7 Max. recs in file = 253312716 5399 5400 5401 Memory utilization after 1st SCF pass: 5402 Heap Space remaining (MW): 13.02 13020592 5403 Stack Space remaining (MW): 13.11 13106953 5404 5405 convergence iter energy DeltaE RMS-Dens Diis-err time 5406 ---------------- ----- ----------------- --------- --------- --------- ------ 5407 d= 0,ls=0.0,diis 1 -2748.9879742187 -2.75D+03 5.55D-03 7.55D-01 5.5 5408 d= 0,ls=0.0,diis 2 -2748.9902744139 -2.30D-03 9.01D-04 4.83D-04 5.5 5409 d= 0,ls=0.0,diis 3 -2748.9903062627 -3.18D-05 2.11D-04 2.76D-05 5.6 5410 d= 0,ls=0.0,diis 4 -2748.9903091295 -2.87D-06 1.99D-05 3.15D-07 5.6 5411 d= 0,ls=0.0,diis 5 -2748.9903091584 -2.90D-08 1.80D-06 5.56D-10 5.7 5412 5413 5414 Total DFT energy = -2748.990309158426 5415 One electron energy = -3827.082214519741 5416 Coulomb energy = 1169.195510471997 5417 Exchange-Corr. energy = -91.103605110683 5418 Nuclear repulsion energy = 0.000000000000 5419 5420 Numeric. integr. density = 35.999999986486 5421 5422 Total iterative time = 0.3s 5423 5424 5425 5426 DFT Final Molecular Orbital Analysis 5427 ------------------------------------ 5428 5429 Vector 8 Occ=2.000000D+00 E=-7.804070D+00 5430 MO Center= -2.0D-15, -8.0D-16, 4.9D-15, r^2= 9.7D-02 5431 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5432 ----- ------------ --------------- ----- ------------ --------------- 5433 11 1.000584 1 Kr pz 8 -0.413297 1 Kr pz 5434 9 -0.406151 1 Kr px 6 0.167763 1 Kr px 5435 10 -0.156039 1 Kr py 5436 5437 Vector 9 Occ=2.000000D+00 E=-7.804070D+00 5438 MO Center= -1.1D-16, 9.6D-17, -1.2D-16, r^2= 9.7D-02 5439 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5440 ----- ------------ --------------- ----- ------------ --------------- 5441 10 0.840697 1 Kr py 9 -0.680204 1 Kr px 5442 7 -0.347255 1 Kr py 6 0.280962 1 Kr px 5443 5444 Vector 10 Occ=2.000000D+00 E=-3.527288D+00 5445 MO Center= -1.9D-17, 1.7D-16, -2.2D-17, r^2= 1.1D-01 5446 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5447 ----- ------------ --------------- ----- ------------ --------------- 5448 21 0.834428 1 Kr dyy 20 0.781118 1 Kr dxz 5449 18 -0.582746 1 Kr dxx 22 -0.394407 1 Kr dyz 5450 23 -0.251682 1 Kr dzz 5451 5452 Vector 11 Occ=2.000000D+00 E=-3.527288D+00 5453 MO Center= -3.3D-18, 1.4D-17, -6.1D-17, r^2= 1.1D-01 5454 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5455 ----- ------------ --------------- ----- ------------ --------------- 5456 19 0.819217 1 Kr dxy 23 -0.666081 1 Kr dzz 5457 18 0.620100 1 Kr dxx 20 0.620860 1 Kr dxz 5458 22 0.497642 1 Kr dyz 5459 5460 Vector 12 Occ=2.000000D+00 E=-3.527288D+00 5461 MO Center= 6.8D-17, 8.9D-17, 2.5D-17, r^2= 1.1D-01 5462 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5463 ----- ------------ --------------- ----- ------------ --------------- 5464 22 1.101775 1 Kr dyz 20 0.989708 1 Kr dxz 5465 19 -0.680361 1 Kr dxy 23 0.319051 1 Kr dzz 5466 21 -0.187522 1 Kr dyy 5467 5468 Vector 13 Occ=2.000000D+00 E=-3.527288D+00 5469 MO Center= -3.9D-17, 1.2D-16, 6.6D-17, r^2= 1.1D-01 5470 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5471 ----- ------------ --------------- ----- ------------ --------------- 5472 22 1.124085 1 Kr dyz 20 -0.828870 1 Kr dxz 5473 19 0.623459 1 Kr dxy 18 -0.418989 1 Kr dxx 5474 21 0.366728 1 Kr dyy 5475 5476 Vector 14 Occ=2.000000D+00 E=-3.527288D+00 5477 MO Center= 3.2D-17, -9.5D-17, 1.5D-16, r^2= 1.1D-01 5478 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5479 ----- ------------ --------------- ----- ------------ --------------- 5480 19 1.200586 1 Kr dxy 23 0.613797 1 Kr dzz 5481 20 0.550161 1 Kr dxz 21 -0.346758 1 Kr dyy 5482 22 -0.290103 1 Kr dyz 18 -0.267038 1 Kr dxx 5483 5484 Vector 15 Occ=2.000000D+00 E=-1.052225D+00 5485 MO Center= -3.5D-15, -3.7D-15, -4.4D-15, r^2= 8.4D-01 5486 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5487 ----- ------------ --------------- ----- ------------ --------------- 5488 4 0.644695 1 Kr s 3 0.484871 1 Kr s 5489 5 -0.477140 1 Kr s 2 0.168616 1 Kr s 5490 5491 Vector 16 Occ=2.000000D+00 E=-4.837770D-01 5492 MO Center= -5.0D-15, -1.0D-14, -1.1D-14, r^2= 1.3D+00 5493 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5494 ----- ------------ --------------- ----- ------------ --------------- 5495 14 0.602654 1 Kr pz 13 0.592182 1 Kr py 5496 11 0.281062 1 Kr pz 10 0.276178 1 Kr py 5497 12 0.235300 1 Kr px 17 0.189557 1 Kr pz 5498 16 0.186263 1 Kr py 5499 5500 Vector 17 Occ=2.000000D+00 E=-4.837770D-01 5501 MO Center= -5.0D-15, 6.3D-16, -1.2D-15, r^2= 1.3D+00 5502 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5503 ----- ------------ --------------- ----- ------------ --------------- 5504 12 0.809955 1 Kr px 9 0.377742 1 Kr px 5505 13 -0.336172 1 Kr py 15 0.254760 1 Kr px 5506 10 -0.156782 1 Kr py 5507 5508 Vector 18 Occ=2.000000D+00 E=-4.837770D-01 5509 MO Center= -1.4D-15, -2.3D-15, -2.5D-16, r^2= 1.3D+00 5510 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5511 ----- ------------ --------------- ----- ------------ --------------- 5512 14 0.637061 1 Kr pz 13 -0.552763 1 Kr py 5513 11 0.297109 1 Kr pz 10 -0.257794 1 Kr py 5514 12 -0.240508 1 Kr px 17 0.200379 1 Kr pz 5515 16 -0.173864 1 Kr py 5516 5517 Vector 19 Occ=0.000000D+00 E= 4.181209D-01 5518 MO Center= 5.7D-14, 8.6D-14, 5.5D-14, r^2= 3.6D+00 5519 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5520 ----- ------------ --------------- ----- ------------ --------------- 5521 16 0.920094 1 Kr py 13 -0.804538 1 Kr py 5522 15 0.627076 1 Kr px 17 0.611133 1 Kr pz 5523 12 -0.548321 1 Kr px 14 -0.534380 1 Kr pz 5524 10 -0.264581 1 Kr py 9 -0.180321 1 Kr px 5525 11 -0.175737 1 Kr pz 5526 5527 Vector 20 Occ=0.000000D+00 E= 4.181209D-01 5528 MO Center= -8.5D-15, -1.5D-14, 1.4D-14, r^2= 3.6D+00 5529 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5530 ----- ------------ --------------- ----- ------------ --------------- 5531 17 1.103237 1 Kr pz 14 -0.964680 1 Kr pz 5532 16 -0.597083 1 Kr py 13 0.522095 1 Kr py 5533 11 -0.317246 1 Kr pz 15 -0.199102 1 Kr px 5534 12 0.174096 1 Kr px 10 0.171697 1 Kr py 5535 5536 Vector 21 Occ=0.000000D+00 E= 4.181209D-01 5537 MO Center= 1.4D-14, -1.6D-14, -7.6D-15, r^2= 3.6D+00 5538 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5539 ----- ------------ --------------- ----- ------------ --------------- 5540 15 1.086469 1 Kr px 12 -0.950018 1 Kr px 5541 16 -0.640468 1 Kr py 13 0.560031 1 Kr py 5542 9 -0.312424 1 Kr px 10 0.184172 1 Kr py 5543 17 -0.150553 1 Kr pz 5544 5545 Vector 22 Occ=0.000000D+00 E= 4.288322D-01 5546 MO Center= -6.3D-14, -5.5D-14, -6.2D-14, r^2= 2.8D+00 5547 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5548 ----- ------------ --------------- ----- ------------ --------------- 5549 5 3.602813 1 Kr s 4 1.901087 1 Kr s 5550 24 -0.738802 1 Kr dxx 27 -0.738802 1 Kr dyy 5551 29 -0.738802 1 Kr dzz 3 -0.314057 1 Kr s 5552 2 0.191334 1 Kr s 5553 5554 Vector 23 Occ=0.000000D+00 E= 6.689931D-01 5555 MO Center= 4.8D-15, 2.1D-15, -1.9D-15, r^2= 1.2D+00 5556 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5557 ----- ------------ --------------- ----- ------------ --------------- 5558 25 1.559292 1 Kr dxy 26 -0.773668 1 Kr dxz 5559 19 -0.346245 1 Kr dxy 28 -0.216295 1 Kr dyz 5560 20 0.171795 1 Kr dxz 5561 5562 Vector 24 Occ=0.000000D+00 E= 6.689931D-01 5563 MO Center= 6.3D-15, 4.4D-15, 8.8D-16, r^2= 1.2D+00 5564 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5565 ----- ------------ --------------- ----- ------------ --------------- 5566 24 0.970763 1 Kr dxx 27 -0.708985 1 Kr dyy 5567 29 -0.261778 1 Kr dzz 26 -0.216697 1 Kr dxz 5568 18 -0.215560 1 Kr dxx 28 -0.188575 1 Kr dyz 5569 21 0.157432 1 Kr dyy 5570 5571 Vector 25 Occ=0.000000D+00 E= 6.689931D-01 5572 MO Center= 2.2D-15, 5.6D-15, 8.9D-15, r^2= 1.2D+00 5573 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5574 ----- ------------ --------------- ----- ------------ --------------- 5575 29 0.824404 1 Kr dzz 28 0.751209 1 Kr dyz 5576 27 -0.679789 1 Kr dyy 26 0.452937 1 Kr dxz 5577 23 -0.183061 1 Kr dzz 22 -0.166808 1 Kr dyz 5578 21 0.150949 1 Kr dyy 5579 5580 Vector 26 Occ=0.000000D+00 E= 6.689931D-01 5581 MO Center= -9.7D-16, 1.5D-15, 6.3D-15, r^2= 1.2D+00 5582 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5583 ----- ------------ --------------- ----- ------------ --------------- 5584 28 1.439886 1 Kr dyz 26 -0.906222 1 Kr dxz 5585 22 -0.319730 1 Kr dyz 29 -0.242889 1 Kr dzz 5586 20 0.201229 1 Kr dxz 25 -0.196188 1 Kr dxy 5587 27 0.160542 1 Kr dyy 5588 5589 Vector 27 Occ=0.000000D+00 E= 6.689931D-01 5590 MO Center= 7.4D-15, 6.6D-15, 7.0D-15, r^2= 1.2D+00 5591 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5592 ----- ------------ --------------- ----- ------------ --------------- 5593 26 1.201744 1 Kr dxz 25 0.786435 1 Kr dxy 5594 28 0.629419 1 Kr dyz 29 -0.467353 1 Kr dzz 5595 20 -0.266850 1 Kr dxz 24 0.256065 1 Kr dxx 5596 27 0.211288 1 Kr dyy 19 -0.174630 1 Kr dxy 5597 5598 Vector 28 Occ=0.000000D+00 E= 1.998652D+00 5599 MO Center= -5.0D-15, -5.0D-15, -5.1D-15, r^2= 1.7D+00 5600 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5601 ----- ------------ --------------- ----- ------------ --------------- 5602 5 3.979258 1 Kr s 24 -1.961449 1 Kr dxx 5603 27 -1.961449 1 Kr dyy 29 -1.961449 1 Kr dzz 5604 3 -0.936782 1 Kr s 4 -0.552190 1 Kr s 5605 2 -0.164961 1 Kr s 5606 5607 ----------------------- 5608 Performance information 5609 ----------------------- 5610 5611 Timer overhead = 4.00D-07 seconds/call 5612 5613 Nr. of calls CPU time (s) Wall time (s) GFlops 5614 --------------- ------------------- ------------------------------ ------------------- 5615Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 5616dft: 1-e 5 5 5 0.0 0.0 0.0 2.52E-4 2.54E-4 2.56E-4 5.12E-5 0.0 0.0 0.0 5617dft: gues 1 1 1 6.10E-2 6.15E-2 6.20E-2 6.38E-2 6.38E-2 6.38E-2 6.38E-2 0.0 0.0 0.0 5618dft: xc 5 5 5 0.29 0.29 0.29 0.30 0.30 0.30 5.91E-2 0.0 0.0 0.0 5619dft:xcrho 40 50 60 9.00E-3 1.40E-2 1.70E-2 1.53E-2 1.60E-2 1.67E-2 2.78E-4 0.0 0.0 0.0 5620dft:tabcd 40 50 60 1.10E-2 1.20E-2 1.30E-2 1.09E-2 1.15E-2 1.23E-2 2.05E-4 0.0 0.0 0.0 5621dft:ebf 40 50 60 1.00E-2 1.02E-2 1.10E-2 1.09E-2 1.13E-2 1.17E-2 1.96E-4 0.0 0.0 0.0 5622dft:excf 40 50 60 5.00E-3 7.50E-3 9.00E-3 7.56E-3 7.81E-3 8.11E-3 1.35E-4 0.0 0.0 0.0 5623dft:diag 6 6 6 9.99E-4 1.00E-3 1.00E-3 8.15E-4 8.16E-4 8.18E-4 1.36E-4 0.0 0.0 0.0 5624dft:vcoul 5 5 5 0.0 0.0 0.0 3.86E-5 3.96E-5 4.15E-5 8.30E-6 0.0 0.0 0.0 5625dft:bld12 5 5 5 0.0 0.0 0.0 6.33E-4 6.33E-4 6.35E-4 1.27E-4 0.0 0.0 0.0 5626dft:diis 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.12E-3 2.12E-3 2.12E-3 4.25E-4 0.0 0.0 0.0 5627dft:fockb 5 5 5 0.29 0.29 0.29 0.30 0.30 0.30 5.92E-2 0.0 0.0 0.0 5628dft:dgemm 41 41 41 0.0 0.0 0.0 1.60E-3 1.64E-3 1.66E-3 4.05E-5 0.0 0.0 0.0 5629dft:scfen 1 1 1 2.00E-3 3.75E-3 5.00E-3 4.73E-3 4.73E-3 4.73E-3 4.73E-3 0.0 0.0 0.0 5630dft:scf 1 1 1 0.36 0.36 0.37 0.37 0.37 0.37 0.37 0.0 0.0 0.0 5631dft:total 1 1 1 0.37 0.38 0.38 0.39 0.39 0.39 0.39 0.0 0.0 0.0 5632 5633 The average no. of pstat calls per process was 2.81D+02 5634 with a timing overhead of 1.12D-04s 5635 5636 5637 Task times cpu: 0.4s wall: 0.4s 5638 5639 5640 NWChem Input Module 5641 ------------------- 5642 5643 5644 5645 NWChem DFT Module 5646 ----------------- 5647 5648 5649 5650 5651 Summary of "ao basis" -> "ao basis" (cartesian) 5652 ------------------------------------------------------------------------------ 5653 Tag Description Shells Functions and Types 5654 ---------------- ------------------------------ ------ --------------------- 5655 Kr user specified 11 29 5s4p2d 5656 5657 5658 Caching 1-el integrals 5659 5660 General Information 5661 ------------------- 5662 SCF calculation type: DFT 5663 Wavefunction type: closed shell. 5664 No. of atoms : 1 5665 No. of electrons : 36 5666 Alpha electrons : 18 5667 Beta electrons : 18 5668 Charge : 0 5669 Spin multiplicity: 1 5670 Use of symmetry is: off; symmetry adaption is: off 5671 Maximum number of iterations: 30 5672 AO basis - number of functions: 29 5673 number of shells: 11 5674 Convergence on energy requested: 1.00D-06 5675 Convergence on density requested: 1.00D-05 5676 Convergence on gradient requested: 5.00D-04 5677 5678 XC Information 5679 -------------- 5680 Slater Exchange Functional 1.000 local 5681 VWN V Correlation Functional 1.000 local 5682 5683 Grid Information 5684 ---------------- 5685 Grid used for XC integration: medium 5686 Radial quadrature: Mura-Knowles 5687 Angular quadrature: Lebedev. 5688 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 5689 --- ---------- --------- --------- --------- 5690 Kr 1.15 112 5.0 590 5691 Grid pruning is: on 5692 Number of quadrature shells: 112 5693 Spatial weights used: Erf1 5694 5695 Convergence Information 5696 ----------------------- 5697 Convergence aids based upon iterative change in 5698 total energy or number of iterations. 5699 Levelshifting, if invoked, occurs when the 5700 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 5701 DIIS, if invoked, will attempt to extrapolate 5702 using up to (NFOCK): 10 stored Fock matrices. 5703 5704 Damping( 0%) Levelshifting(0.5) DIIS 5705 --------------- ------------------- --------------- 5706 dE on: start ASAP start 5707 dE off: 2 iters 30 iters 30 iters 5708 5709 5710 Screening Tolerance Information 5711 ------------------------------- 5712 Density screening/tol_rho: 1.00D-10 5713 AO Gaussian exp screening on grid/accAOfunc: 14 5714 CD Gaussian exp screening on grid/accCDfunc: 20 5715 XC Gaussian exp screening on grid/accXCfunc: 20 5716 Schwarz screening/accCoul: 1.00D-08 5717 5718 ================================== 5719 === Current Density Functional === 5720 ================================== 5721 5722 1.00000000 FT97 B Exchange (M Filatov, W Thiel, Mol.Phys. 91, 847 (1997) doi:10.1080/002689797170950) 5723 5724 Superposition of Atomic Density Guess 5725 ------------------------------------- 5726 5727 Sum of atomic energies: -2751.43658543 5728 5729 Non-variational initial energy 5730 ------------------------------ 5731 5732 Total energy = -2751.436585 5733 1-e energy = -3827.731820 5734 2-e energy = 1076.295235 5735 HOMO = -0.525439 5736 LUMO = 0.441898 5737 5738 Time after variat. SCF: 5.8 5739 Time prior to 1st pass: 5.8 5740 5741 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 5742 Record size in doubles = 12289 No. of grid_pts per rec = 3070 5743 Max. records in memory = 7 Max. recs in file = 253312716 5744 5745 5746 Memory utilization after 1st SCF pass: 5747 Heap Space remaining (MW): 13.02 13016800 5748 Stack Space remaining (MW): 13.11 13106953 5749 5750 convergence iter energy DeltaE RMS-Dens Diis-err time 5751 ---------------- ----- ----------------- --------- --------- --------- ------ 5752 d= 0,ls=0.0,diis 1 -2751.4963182709 -2.75D+03 9.48D-03 4.06D-01 6.0 5753 d= 0,ls=0.0,diis 2 -2751.5013896614 -5.07D-03 3.27D-03 4.19D-03 6.1 5754 d= 0,ls=0.0,diis 3 -2751.5015401454 -1.50D-04 1.74D-03 1.12D-03 6.2 5755 d= 0,ls=0.0,diis 4 -2751.5016830283 -1.43D-04 2.75D-04 2.79D-05 6.3 5756 d= 0,ls=0.0,diis 5 -2751.5016878203 -4.79D-06 7.79D-07 1.87D-10 6.4 5757 d= 0,ls=0.0,diis 6 -2751.5016878203 -3.41D-11 2.66D-09 8.37D-15 6.5 5758 5759 5760 Total DFT energy = -2751.501687820311 5761 One electron energy = -3826.683936848597 5762 Coulomb energy = 1168.775864324172 5763 Exchange-Corr. energy = -93.593615295885 5764 Nuclear repulsion energy = 0.000000000000 5765 5766 Numeric. integr. density = 35.999999985939 5767 5768 Total iterative time = 0.7s 5769 5770 5771 5772 DFT Final Molecular Orbital Analysis 5773 ------------------------------------ 5774 5775 Vector 8 Occ=2.000000D+00 E=-7.087791D+00 5776 MO Center= 9.7D-17, -1.2D-16, -3.1D-16, r^2= 9.7D-02 5777 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5778 ----- ------------ --------------- ----- ------------ --------------- 5779 11 1.037509 1 Kr pz 8 -0.427891 1 Kr pz 5780 10 -0.321268 1 Kr py 5781 5782 Vector 9 Occ=2.000000D+00 E=-7.087791D+00 5783 MO Center= -7.9D-17, -5.5D-17, 6.6D-17, r^2= 9.7D-02 5784 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5785 ----- ------------ --------------- ----- ------------ --------------- 5786 9 1.069801 1 Kr px 6 -0.441209 1 Kr px 5787 10 0.206517 1 Kr py 5788 5789 Vector 10 Occ=2.000000D+00 E=-3.038906D+00 5790 MO Center= -1.6D-16, 8.9D-17, -4.9D-17, r^2= 1.1D-01 5791 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5792 ----- ------------ --------------- ----- ------------ --------------- 5793 19 1.056474 1 Kr dxy 20 -1.043741 1 Kr dxz 5794 22 0.761316 1 Kr dyz 23 0.221737 1 Kr dzz 5795 18 -0.194609 1 Kr dxx 5796 5797 Vector 11 Occ=2.000000D+00 E=-3.038906D+00 5798 MO Center= -6.5D-17, 8.9D-17, 8.9D-17, r^2= 1.1D-01 5799 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5800 ----- ------------ --------------- ----- ------------ --------------- 5801 19 1.326432 1 Kr dxy 20 0.703926 1 Kr dxz 5802 22 -0.514926 1 Kr dyz 18 0.340479 1 Kr dxx 5803 23 -0.322575 1 Kr dzz 5804 5805 Vector 12 Occ=2.000000D+00 E=-3.038906D+00 5806 MO Center= 1.2D-16, 2.9D-18, 6.2D-18, r^2= 1.1D-01 5807 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5808 ----- ------------ --------------- ----- ------------ --------------- 5809 18 0.824200 1 Kr dxx 20 -0.697761 1 Kr dxz 5810 23 -0.680503 1 Kr dzz 19 -0.289571 1 Kr dxy 5811 22 0.252753 1 Kr dyz 5812 5813 Vector 13 Occ=2.000000D+00 E=-3.038906D+00 5814 MO Center= -3.3D-17, -6.6D-18, -1.3D-16, r^2= 1.1D-01 5815 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5816 ----- ------------ --------------- ----- ------------ --------------- 5817 22 1.409529 1 Kr dyz 20 0.942633 1 Kr dxz 5818 5819 Vector 14 Occ=2.000000D+00 E=-3.038906D+00 5820 MO Center= -4.1D-18, 1.9D-16, 5.8D-17, r^2= 1.1D-01 5821 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5822 ----- ------------ --------------- ----- ------------ --------------- 5823 21 0.972077 1 Kr dyy 23 -0.608737 1 Kr dzz 5824 18 -0.363340 1 Kr dxx 22 0.255495 1 Kr dyz 5825 5826 Vector 15 Occ=2.000000D+00 E=-7.718133D-01 5827 MO Center= 3.6D-16, 4.5D-16, 6.0D-17, r^2= 8.3D-01 5828 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5829 ----- ------------ --------------- ----- ------------ --------------- 5830 4 0.673426 1 Kr s 3 0.478711 1 Kr s 5831 5 -0.449485 1 Kr s 2 0.174198 1 Kr s 5832 5833 Vector 16 Occ=2.000000D+00 E=-2.991775D-01 5834 MO Center= 2.8D-16, 9.4D-17, -3.0D-16, r^2= 1.3D+00 5835 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5836 ----- ------------ --------------- ----- ------------ --------------- 5837 14 0.695295 1 Kr pz 13 0.436545 1 Kr py 5838 11 0.326188 1 Kr pz 12 -0.294397 1 Kr px 5839 17 0.224374 1 Kr pz 10 0.204799 1 Kr py 5840 5841 Vector 17 Occ=2.000000D+00 E=-2.991775D-01 5842 MO Center= -4.2D-16, -3.6D-16, -1.6D-16, r^2= 1.3D+00 5843 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5844 ----- ------------ --------------- ----- ------------ --------------- 5845 13 0.726809 1 Kr py 12 0.381453 1 Kr px 5846 10 0.340972 1 Kr py 14 -0.294819 1 Kr pz 5847 16 0.234544 1 Kr py 9 0.178953 1 Kr px 5848 5849 Vector 18 Occ=2.000000D+00 E=-2.991775D-01 5850 MO Center= -1.3D-15, 5.9D-16, 4.3D-16, r^2= 1.3D+00 5851 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5852 ----- ------------ --------------- ----- ------------ --------------- 5853 12 0.726980 1 Kr px 14 0.436260 1 Kr pz 5854 9 0.341053 1 Kr px 15 0.234599 1 Kr px 5855 11 0.204665 1 Kr pz 13 -0.204581 1 Kr py 5856 5857 Vector 19 Occ=0.000000D+00 E= 2.964874D-01 5858 MO Center= -2.6D-15, 6.3D-14, -1.6D-14, r^2= 3.6D+00 5859 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5860 ----- ------------ --------------- ----- ------------ --------------- 5861 16 1.229918 1 Kr py 13 -1.080222 1 Kr py 5862 10 -0.357100 1 Kr py 17 -0.308526 1 Kr pz 5863 14 0.270975 1 Kr pz 5864 5865 Vector 20 Occ=0.000000D+00 E= 2.964874D-01 5866 MO Center= 3.3D-14, 1.4D-14, 5.2D-14, r^2= 3.6D+00 5867 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5868 ----- ------------ --------------- ----- ------------ --------------- 5869 17 1.050764 1 Kr pz 14 -0.922872 1 Kr pz 5870 15 0.650097 1 Kr px 12 -0.570972 1 Kr px 5871 11 -0.305084 1 Kr pz 16 0.288868 1 Kr py 5872 13 -0.253709 1 Kr py 9 -0.188752 1 Kr px 5873 5874 Vector 21 Occ=0.000000D+00 E= 2.964874D-01 5875 MO Center= 4.8D-14, -5.3D-15, -2.8D-14, r^2= 3.6D+00 5876 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5877 ----- ------------ --------------- ----- ------------ --------------- 5878 15 1.088697 1 Kr px 12 -0.956189 1 Kr px 5879 17 -0.641001 1 Kr pz 14 0.562983 1 Kr pz 5880 9 -0.316097 1 Kr px 11 0.186111 1 Kr pz 5881 5882 Vector 22 Occ=0.000000D+00 E= 3.062154D-01 5883 MO Center= -7.8D-14, -7.2D-14, -8.9D-15, r^2= 2.7D+00 5884 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5885 ----- ------------ --------------- ----- ------------ --------------- 5886 5 3.518703 1 Kr s 4 1.906214 1 Kr s 5887 24 -0.694372 1 Kr dxx 27 -0.694372 1 Kr dyy 5888 29 -0.694372 1 Kr dzz 3 -0.305340 1 Kr s 5889 2 0.194561 1 Kr s 5890 5891 Vector 23 Occ=0.000000D+00 E= 4.987785D-01 5892 MO Center= 4.7D-16, -2.0D-16, -4.2D-18, r^2= 1.2D+00 5893 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5894 ----- ------------ --------------- ----- ------------ --------------- 5895 27 -0.893967 1 Kr dyy 24 0.869674 1 Kr dxx 5896 21 0.201190 1 Kr dyy 18 -0.195723 1 Kr dxx 5897 5898 Vector 24 Occ=0.000000D+00 E= 4.987785D-01 5899 MO Center= -4.6D-16, -4.9D-16, 1.4D-15, r^2= 1.2D+00 5900 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5901 ----- ------------ --------------- ----- ------------ --------------- 5902 26 1.515897 1 Kr dxz 28 0.628643 1 Kr dyz 5903 20 -0.341157 1 Kr dxz 29 -0.328376 1 Kr dzz 5904 25 -0.314386 1 Kr dxy 27 0.168630 1 Kr dyy 5905 24 0.159746 1 Kr dxx 5906 5907 Vector 25 Occ=0.000000D+00 E= 4.987785D-01 5908 MO Center= 1.7D-16, -2.0D-16, -1.9D-17, r^2= 1.2D+00 5909 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5910 ----- ------------ --------------- ----- ------------ --------------- 5911 29 0.962341 1 Kr dzz 24 -0.505135 1 Kr dxx 5912 26 0.465935 1 Kr dxz 27 -0.457205 1 Kr dyy 5913 28 0.306712 1 Kr dyz 23 -0.216578 1 Kr dzz 5914 25 -0.154210 1 Kr dxy 5915 5916 Vector 26 Occ=0.000000D+00 E= 4.987785D-01 5917 MO Center= -7.8D-17, -1.1D-16, -1.5D-16, r^2= 1.2D+00 5918 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5919 ----- ------------ --------------- ----- ------------ --------------- 5920 25 1.460306 1 Kr dxy 28 -0.745123 1 Kr dyz 5921 26 0.646711 1 Kr dxz 19 -0.328646 1 Kr dxy 5922 22 0.167692 1 Kr dyz 5923 5924 Vector 27 Occ=0.000000D+00 E= 4.987785D-01 5925 MO Center= -6.7D-17, -5.7D-17, -2.0D-17, r^2= 1.2D+00 5926 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5927 ----- ------------ --------------- ----- ------------ --------------- 5928 28 1.439100 1 Kr dyz 25 0.926002 1 Kr dxy 5929 26 -0.426545 1 Kr dxz 22 -0.323874 1 Kr dyz 5930 19 -0.208400 1 Kr dxy 5931 5932 Vector 28 Occ=0.000000D+00 E= 1.769446D+00 5933 MO Center= -2.0D-16, -6.6D-17, 7.1D-17, r^2= 1.7D+00 5934 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5935 ----- ------------ --------------- ----- ------------ --------------- 5936 5 4.055452 1 Kr s 24 -1.976889 1 Kr dxx 5937 27 -1.976889 1 Kr dyy 29 -1.976889 1 Kr dzz 5938 3 -0.946696 1 Kr s 4 -0.506534 1 Kr s 5939 2 -0.160627 1 Kr s 5940 5941 ----------------------- 5942 Performance information 5943 ----------------------- 5944 5945 Timer overhead = 2.00D-07 seconds/call 5946 5947 Nr. of calls CPU time (s) Wall time (s) GFlops 5948 --------------- ------------------- ------------------------------ ------------------- 5949Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 5950dft: 1-e 6 6 6 0.0 0.0 0.0 2.93E-4 2.95E-4 2.96E-4 4.94E-5 0.0 0.0 0.0 5951dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 5952dft: xc 6 6 6 0.64 0.64 0.65 0.65 0.65 0.65 0.11 0.0 0.0 0.0 5953dft:xcrho 54 60 66 4.70E-2 4.77E-2 4.90E-2 4.77E-2 5.00E-2 5.26E-2 7.97E-4 0.0 0.0 0.0 5954dft:tabcd 54 60 66 6.70E-2 7.00E-2 7.30E-2 6.97E-2 7.05E-2 7.25E-2 1.10E-3 0.0 0.0 0.0 5955dft:ebf 54 60 66 4.40E-2 4.52E-2 4.70E-2 4.19E-2 4.42E-2 4.65E-2 7.05E-4 0.0 0.0 0.0 5956dft:excf 54 60 66 1.50E-2 1.67E-2 1.80E-2 1.54E-2 1.63E-2 1.74E-2 2.63E-4 0.0 0.0 0.0 5957dft:diag 7 7 7 2.00E-3 2.50E-3 3.00E-3 9.83E-4 9.84E-4 9.84E-4 1.41E-4 0.0 0.0 0.0 5958dft:vcoul 6 6 6 0.0 0.0 0.0 4.58E-5 4.76E-5 4.98E-5 8.30E-6 0.0 0.0 0.0 5959dft:bld12 6 6 6 0.0 0.0 0.0 7.51E-4 7.54E-4 7.60E-4 1.27E-4 0.0 0.0 0.0 5960dft:diis 6 6 6 1.00E-3 1.75E-3 2.00E-3 2.58E-3 2.58E-3 2.58E-3 4.30E-4 0.0 0.0 0.0 5961dft:fockb 6 6 6 0.64 0.65 0.65 0.65 0.65 0.65 0.11 0.0 0.0 0.0 5962dft:dgemm 49 49 49 2.00E-3 2.75E-3 3.00E-3 1.92E-3 1.99E-3 2.03E-3 4.15E-5 0.0 0.0 0.0 5963dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 4.52E-3 4.52E-3 4.52E-3 4.52E-3 0.0 0.0 0.0 5964dft:scf 1 1 1 0.78 0.78 0.79 0.79 0.79 0.79 0.79 0.0 0.0 0.0 5965dft:total 1 1 1 0.80 0.80 0.80 0.81 0.81 0.81 0.81 0.0 0.0 0.0 5966 5967 The average no. of pstat calls per process was 3.36D+02 5968 with a timing overhead of 6.72D-05s 5969 5970 5971 Task times cpu: 0.8s wall: 0.8s 5972 5973 5974 NWChem Input Module 5975 ------------------- 5976 5977 5978 5979 NWChem DFT Module 5980 ----------------- 5981 5982 5983 5984 5985 Summary of "ao basis" -> "ao basis" (cartesian) 5986 ------------------------------------------------------------------------------ 5987 Tag Description Shells Functions and Types 5988 ---------------- ------------------------------ ------ --------------------- 5989 Kr user specified 11 29 5s4p2d 5990 5991 5992 Caching 1-el integrals 5993 5994 General Information 5995 ------------------- 5996 SCF calculation type: DFT 5997 Wavefunction type: closed shell. 5998 No. of atoms : 1 5999 No. of electrons : 36 6000 Alpha electrons : 18 6001 Beta electrons : 18 6002 Charge : 0 6003 Spin multiplicity: 1 6004 Use of symmetry is: off; symmetry adaption is: off 6005 Maximum number of iterations: 30 6006 AO basis - number of functions: 29 6007 number of shells: 11 6008 Convergence on energy requested: 1.00D-06 6009 Convergence on density requested: 1.00D-05 6010 Convergence on gradient requested: 5.00D-04 6011 6012 XC Information 6013 -------------- 6014 Slater Exchange Functional 1.000 local 6015 VWN V Correlation Functional 1.000 local 6016 6017 Grid Information 6018 ---------------- 6019 Grid used for XC integration: medium 6020 Radial quadrature: Mura-Knowles 6021 Angular quadrature: Lebedev. 6022 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 6023 --- ---------- --------- --------- --------- 6024 Kr 1.15 112 5.0 590 6025 Grid pruning is: on 6026 Number of quadrature shells: 112 6027 Spatial weights used: Erf1 6028 6029 Convergence Information 6030 ----------------------- 6031 Convergence aids based upon iterative change in 6032 total energy or number of iterations. 6033 Levelshifting, if invoked, occurs when the 6034 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 6035 DIIS, if invoked, will attempt to extrapolate 6036 using up to (NFOCK): 10 stored Fock matrices. 6037 6038 Damping( 0%) Levelshifting(0.5) DIIS 6039 --------------- ------------------- --------------- 6040 dE on: start ASAP start 6041 dE off: 2 iters 30 iters 30 iters 6042 6043 6044 Screening Tolerance Information 6045 ------------------------------- 6046 Density screening/tol_rho: 1.00D-10 6047 AO Gaussian exp screening on grid/accAOfunc: 14 6048 CD Gaussian exp screening on grid/accCDfunc: 20 6049 XC Gaussian exp screening on grid/accXCfunc: 20 6050 Schwarz screening/accCoul: 1.00D-08 6051 6052 ================================== 6053 === Current Density Functional === 6054 ================================== 6055 6056 1.00000000 GILL Exchange (PMW Gill, Mol.Phys. 89, 433 (1996) doi:10.1080/002689796173813) 6057 6058 Superposition of Atomic Density Guess 6059 ------------------------------------- 6060 6061 Sum of atomic energies: -2751.43658543 6062 6063 Non-variational initial energy 6064 ------------------------------ 6065 6066 Total energy = -2751.436585 6067 1-e energy = -3827.731820 6068 2-e energy = 1076.295235 6069 HOMO = -0.525439 6070 LUMO = 0.441898 6071 6072 Time after variat. SCF: 6.7 6073 Time prior to 1st pass: 6.7 6074 6075 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 6076 Record size in doubles = 12289 No. of grid_pts per rec = 3070 6077 Max. records in memory = 7 Max. recs in file = 253312716 6078 6079 6080 Memory utilization after 1st SCF pass: 6081 Heap Space remaining (MW): 13.02 13016800 6082 Stack Space remaining (MW): 13.11 13106953 6083 6084 convergence iter energy DeltaE RMS-Dens Diis-err time 6085 ---------------- ----- ----------------- --------- --------- --------- ------ 6086 d= 0,ls=0.0,diis 1 -2751.7723233183 -2.75D+03 9.18D-03 8.11D-01 6.8 6087 d= 0,ls=0.0,diis 2 -2751.7781556689 -5.83D-03 1.38D-03 2.05D-03 6.9 6088 d= 0,ls=0.0,diis 3 -2751.7782662142 -1.11D-04 7.64D-04 2.11D-04 7.0 6089 d= 0,ls=0.0,diis 4 -2751.7782847376 -1.85D-05 2.25D-04 2.03D-05 7.1 6090 d= 0,ls=0.0,diis 5 -2751.7782879795 -3.24D-06 1.20D-06 3.55D-10 7.2 6091 d= 0,ls=0.0,diis 6 -2751.7782879795 -7.87D-11 5.47D-08 1.17D-12 7.3 6092 6093 6094 Total DFT energy = -2751.778287979530 6095 One electron energy = -3827.020564046567 6096 Coulomb energy = 1169.122521819368 6097 Exchange-Corr. energy = -93.880245752331 6098 Nuclear repulsion energy = 0.000000000000 6099 6100 Numeric. integr. density = 35.999999986360 6101 6102 Total iterative time = 0.7s 6103 6104 6105 6106 DFT Final Molecular Orbital Analysis 6107 ------------------------------------ 6108 6109 Vector 8 Occ=2.000000D+00 E=-7.097735D+00 6110 MO Center= -1.2D-16, -4.2D-17, 8.2D-17, r^2= 9.8D-02 6111 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6112 ----- ------------ --------------- ----- ------------ --------------- 6113 9 0.880450 1 Kr px 11 -0.629478 1 Kr pz 6114 6 -0.362987 1 Kr px 8 0.259518 1 Kr pz 6115 6116 Vector 9 Occ=2.000000D+00 E=-7.097735D+00 6117 MO Center= 1.3D-16, 1.9D-16, -1.8D-17, r^2= 9.8D-02 6118 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6119 ----- ------------ --------------- ----- ------------ --------------- 6120 11 0.867839 1 Kr pz 9 0.573097 1 Kr px 6121 8 -0.357788 1 Kr pz 10 0.325917 1 Kr py 6122 6 -0.236274 1 Kr px 6123 6124 Vector 10 Occ=2.000000D+00 E=-3.055745D+00 6125 MO Center= -1.3D-17, -3.7D-17, -8.2D-17, r^2= 1.1D-01 6126 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6127 ----- ------------ --------------- ----- ------------ --------------- 6128 22 1.572563 1 Kr dyz 20 0.664057 1 Kr dxz 6129 6130 Vector 11 Occ=2.000000D+00 E=-3.055745D+00 6131 MO Center= -2.1D-17, 4.1D-17, -8.0D-17, r^2= 1.1D-01 6132 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6133 ----- ------------ --------------- ----- ------------ --------------- 6134 20 1.481515 1 Kr dxz 22 -0.629425 1 Kr dyz 6135 19 -0.602664 1 Kr dxy 6136 6137 Vector 12 Occ=2.000000D+00 E=-3.055745D+00 6138 MO Center= 2.4D-16, -1.8D-16, -1.0D-16, r^2= 1.1D-01 6139 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6140 ----- ------------ --------------- ----- ------------ --------------- 6141 19 1.602646 1 Kr dxy 20 0.562682 1 Kr dxz 6142 22 -0.228415 1 Kr dyz 6143 6144 Vector 13 Occ=2.000000D+00 E=-3.055745D+00 6145 MO Center= -4.1D-17, -1.2D-17, 3.9D-17, r^2= 1.1D-01 6146 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6147 ----- ------------ --------------- ----- ------------ --------------- 6148 23 0.934365 1 Kr dzz 18 -0.726716 1 Kr dxx 6149 21 -0.207648 1 Kr dyy 22 -0.196588 1 Kr dyz 6150 19 0.160913 1 Kr dxy 6151 6152 Vector 14 Occ=2.000000D+00 E=-3.055745D+00 6153 MO Center= 5.4D-17, 1.8D-16, 4.6D-17, r^2= 1.1D-01 6154 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6155 ----- ------------ --------------- ----- ------------ --------------- 6156 21 0.970503 1 Kr dyy 18 -0.665735 1 Kr dxx 6157 23 -0.304769 1 Kr dzz 6158 6159 Vector 15 Occ=2.000000D+00 E=-7.777266D-01 6160 MO Center= -4.1D-17, -2.6D-16, -6.9D-17, r^2= 8.2D-01 6161 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6162 ----- ------------ --------------- ----- ------------ --------------- 6163 4 0.675313 1 Kr s 3 0.484519 1 Kr s 6164 5 -0.458879 1 Kr s 2 0.174829 1 Kr s 6165 6166 Vector 16 Occ=2.000000D+00 E=-3.042062D-01 6167 MO Center= 4.0D-17, -2.3D-16, -1.0D-16, r^2= 1.3D+00 6168 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6169 ----- ------------ --------------- ----- ------------ --------------- 6170 14 0.801612 1 Kr pz 11 0.375765 1 Kr pz 6171 12 -0.345904 1 Kr px 17 0.253701 1 Kr pz 6172 9 -0.162146 1 Kr px 6173 6174 Vector 17 Occ=2.000000D+00 E=-3.042062D-01 6175 MO Center= -6.1D-17, 7.9D-17, 2.5D-16, r^2= 1.3D+00 6176 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6177 ----- ------------ --------------- ----- ------------ --------------- 6178 13 0.829914 1 Kr py 10 0.389031 1 Kr py 6179 16 0.262658 1 Kr py 12 0.223195 1 Kr px 6180 14 0.169132 1 Kr pz 6181 6182 Vector 18 Occ=2.000000D+00 E=-3.042062D-01 6183 MO Center= 1.4D-15, -1.3D-16, 6.0D-16, r^2= 1.3D+00 6184 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6185 ----- ------------ --------------- ----- ------------ --------------- 6186 12 0.773120 1 Kr px 9 0.362408 1 Kr px 6187 14 0.309825 1 Kr pz 13 -0.271062 1 Kr py 6188 15 0.244683 1 Kr px 6189 6190 Vector 19 Occ=0.000000D+00 E= 2.970084D-01 6191 MO Center= -1.3D-13, 2.1D-13, 1.5D-12, r^2= 3.6D+00 6192 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6193 ----- ------------ --------------- ----- ------------ --------------- 6194 17 1.252399 1 Kr pz 14 -1.096276 1 Kr pz 6195 11 -0.362163 1 Kr pz 16 0.176437 1 Kr py 6196 13 -0.154443 1 Kr py 6197 6198 Vector 20 Occ=0.000000D+00 E= 2.970084D-01 6199 MO Center= -2.4D-13, -1.3D-13, -3.7D-15, r^2= 3.6D+00 6200 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6201 ----- ------------ --------------- ----- ------------ --------------- 6202 15 1.125217 1 Kr px 12 -0.984948 1 Kr px 6203 16 0.588272 1 Kr py 13 -0.514939 1 Kr py 6204 9 -0.325385 1 Kr px 10 -0.170114 1 Kr py 6205 6206 Vector 21 Occ=0.000000D+00 E= 2.970084D-01 6207 MO Center= -3.6D-13, 6.9D-13, -1.3D-13, r^2= 3.6D+00 6208 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6209 ----- ------------ --------------- ----- ------------ --------------- 6210 16 1.111464 1 Kr py 13 -0.972910 1 Kr py 6211 15 -0.577513 1 Kr px 12 0.505521 1 Kr px 6212 10 -0.321408 1 Kr py 17 -0.208980 1 Kr pz 6213 14 0.182928 1 Kr pz 9 0.167003 1 Kr px 6214 6215 Vector 22 Occ=0.000000D+00 E= 2.976444D-01 6216 MO Center= 7.3D-13, -7.7D-13, -1.3D-12, r^2= 2.7D+00 6217 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6218 ----- ------------ --------------- ----- ------------ --------------- 6219 5 3.505744 1 Kr s 4 1.907534 1 Kr s 6220 24 -0.687926 1 Kr dxx 27 -0.687926 1 Kr dyy 6221 29 -0.687926 1 Kr dzz 3 -0.302454 1 Kr s 6222 2 0.195205 1 Kr s 6223 6224 Vector 23 Occ=0.000000D+00 E= 4.960758D-01 6225 MO Center= -7.6D-17, 7.7D-17, -1.9D-16, r^2= 1.2D+00 6226 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6227 ----- ------------ --------------- ----- ------------ --------------- 6228 28 1.428088 1 Kr dyz 26 -0.998170 1 Kr dxz 6229 22 -0.320978 1 Kr dyz 20 0.224349 1 Kr dxz 6230 25 0.214283 1 Kr dxy 6231 6232 Vector 24 Occ=0.000000D+00 E= 4.960758D-01 6233 MO Center= -3.8D-16, -5.2D-16, -9.1D-16, r^2= 1.2D+00 6234 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6235 ----- ------------ --------------- ----- ------------ --------------- 6236 26 1.180137 1 Kr dxz 28 0.743752 1 Kr dyz 6237 29 -0.616143 1 Kr dzz 27 0.347245 1 Kr dyy 6238 24 0.268898 1 Kr dxx 20 -0.265248 1 Kr dxz 6239 22 -0.167166 1 Kr dyz 25 -0.157083 1 Kr dxy 6240 6241 Vector 25 Occ=0.000000D+00 E= 4.960758D-01 6242 MO Center= 1.8D-16, 1.1D-16, 9.8D-18, r^2= 1.2D+00 6243 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6244 ----- ------------ --------------- ----- ------------ --------------- 6245 25 1.742002 1 Kr dxy 19 -0.391533 1 Kr dxy 6246 26 0.260032 1 Kr dxz 6247 6248 Vector 26 Occ=0.000000D+00 E= 4.960758D-01 6249 MO Center= -4.8D-16, 6.8D-16, -1.7D-16, r^2= 1.2D+00 6250 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6251 ----- ------------ --------------- ----- ------------ --------------- 6252 27 0.942821 1 Kr dyy 24 -0.757757 1 Kr dxx 6253 26 -0.306703 1 Kr dxz 21 -0.211909 1 Kr dyy 6254 29 -0.185064 1 Kr dzz 18 0.170314 1 Kr dxx 6255 6256 Vector 27 Occ=0.000000D+00 E= 4.960758D-01 6257 MO Center= -1.1D-16, -1.3D-17, -3.6D-16, r^2= 1.2D+00 6258 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6259 ----- ------------ --------------- ----- ------------ --------------- 6260 29 0.785446 1 Kr dzz 26 0.751565 1 Kr dxz 6261 28 0.705542 1 Kr dyz 24 -0.616983 1 Kr dxx 6262 23 -0.176537 1 Kr dzz 20 -0.168922 1 Kr dxz 6263 27 -0.168462 1 Kr dyy 22 -0.158578 1 Kr dyz 6264 6265 Vector 28 Occ=0.000000D+00 E= 1.762211D+00 6266 MO Center= 9.7D-17, -1.7D-16, -4.9D-16, r^2= 1.7D+00 6267 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6268 ----- ------------ --------------- ----- ------------ --------------- 6269 5 4.065265 1 Kr s 24 -1.978948 1 Kr dxx 6270 27 -1.978948 1 Kr dyy 29 -1.978948 1 Kr dzz 6271 3 -0.948483 1 Kr s 4 -0.498005 1 Kr s 6272 2 -0.159671 1 Kr s 6273 6274 ----------------------- 6275 Performance information 6276 ----------------------- 6277 6278 Timer overhead = 4.00D-07 seconds/call 6279 6280 Nr. of calls CPU time (s) Wall time (s) GFlops 6281 --------------- ------------------- ------------------------------ ------------------- 6282Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 6283dft: 1-e 6 6 6 0.0 0.0 0.0 2.94E-4 2.96E-4 2.97E-4 4.96E-5 0.0 0.0 0.0 6284dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 6285dft: xc 6 6 6 0.63 0.64 0.64 0.64 0.64 0.64 0.11 0.0 0.0 0.0 6286dft:xcrho 54 60 66 4.50E-2 5.07E-2 5.50E-2 4.84E-2 5.14E-2 5.59E-2 8.48E-4 0.0 0.0 0.0 6287dft:tabcd 54 60 66 6.40E-2 6.77E-2 7.20E-2 6.79E-2 6.93E-2 7.04E-2 1.07E-3 0.0 0.0 0.0 6288dft:ebf 54 60 66 3.70E-2 4.30E-2 4.70E-2 4.01E-2 4.32E-2 4.57E-2 6.92E-4 0.0 0.0 0.0 6289dft:excf 54 60 66 8.00E-3 9.25E-3 1.10E-2 8.29E-3 8.81E-3 9.40E-3 1.42E-4 0.0 0.0 0.0 6290dft:diag 7 7 7 9.99E-4 1.00E-3 1.00E-3 9.59E-4 9.59E-4 9.60E-4 1.37E-4 0.0 0.0 0.0 6291dft:vcoul 6 6 6 0.0 0.0 0.0 4.46E-5 4.64E-5 4.86E-5 8.11E-6 0.0 0.0 0.0 6292dft:bld12 6 6 6 0.0 7.50E-4 1.00E-3 7.62E-4 7.63E-4 7.63E-4 1.27E-4 0.0 0.0 0.0 6293dft:diis 6 6 6 1.00E-3 2.50E-3 3.00E-3 2.55E-3 2.55E-3 2.55E-3 4.25E-4 0.0 0.0 0.0 6294dft:fockb 6 6 6 0.64 0.64 0.64 0.64 0.64 0.64 0.11 0.0 0.0 0.0 6295dft:dgemm 49 49 49 1.00E-3 1.75E-3 2.00E-3 1.91E-3 1.97E-3 1.99E-3 4.06E-5 0.0 0.0 0.0 6296dft:scfen 1 1 1 4.00E-3 4.50E-3 5.00E-3 4.52E-3 4.52E-3 4.52E-3 4.52E-3 0.0 0.0 0.0 6297dft:scf 1 1 1 0.77 0.78 0.78 0.79 0.79 0.79 0.79 0.0 0.0 0.0 6298dft:total 1 1 1 0.79 0.80 0.80 0.81 0.81 0.81 0.81 0.0 0.0 0.0 6299 6300 The average no. of pstat calls per process was 3.36D+02 6301 with a timing overhead of 1.34D-04s 6302 6303 6304 Task times cpu: 0.8s wall: 0.8s 6305 6306 6307 NWChem Input Module 6308 ------------------- 6309 6310 6311 6312 NWChem DFT Module 6313 ----------------- 6314 6315 6316 6317 6318 Summary of "ao basis" -> "ao basis" (cartesian) 6319 ------------------------------------------------------------------------------ 6320 Tag Description Shells Functions and Types 6321 ---------------- ------------------------------ ------ --------------------- 6322 Kr user specified 11 29 5s4p2d 6323 6324 6325 Caching 1-el integrals 6326 6327 General Information 6328 ------------------- 6329 SCF calculation type: DFT 6330 Wavefunction type: closed shell. 6331 No. of atoms : 1 6332 No. of electrons : 36 6333 Alpha electrons : 18 6334 Beta electrons : 18 6335 Charge : 0 6336 Spin multiplicity: 1 6337 Use of symmetry is: off; symmetry adaption is: off 6338 Maximum number of iterations: 30 6339 AO basis - number of functions: 29 6340 number of shells: 11 6341 Convergence on energy requested: 1.00D-06 6342 Convergence on density requested: 1.00D-05 6343 Convergence on gradient requested: 5.00D-04 6344 6345 XC Information 6346 -------------- 6347 Slater Exchange Functional 1.000 local 6348 VWN V Correlation Functional 1.000 local 6349 6350 Grid Information 6351 ---------------- 6352 Grid used for XC integration: medium 6353 Radial quadrature: Mura-Knowles 6354 Angular quadrature: Lebedev. 6355 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 6356 --- ---------- --------- --------- --------- 6357 Kr 1.15 112 5.0 590 6358 Grid pruning is: on 6359 Number of quadrature shells: 112 6360 Spatial weights used: Erf1 6361 6362 Convergence Information 6363 ----------------------- 6364 Convergence aids based upon iterative change in 6365 total energy or number of iterations. 6366 Levelshifting, if invoked, occurs when the 6367 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 6368 DIIS, if invoked, will attempt to extrapolate 6369 using up to (NFOCK): 10 stored Fock matrices. 6370 6371 Damping( 0%) Levelshifting(0.5) DIIS 6372 --------------- ------------------- --------------- 6373 dE on: start ASAP start 6374 dE off: 2 iters 30 iters 30 iters 6375 6376 6377 Screening Tolerance Information 6378 ------------------------------- 6379 Density screening/tol_rho: 1.00D-10 6380 AO Gaussian exp screening on grid/accAOfunc: 14 6381 CD Gaussian exp screening on grid/accCDfunc: 20 6382 XC Gaussian exp screening on grid/accXCfunc: 20 6383 Schwarz screening/accCoul: 1.00D-08 6384 6385 ================================== 6386 === Current Density Functional === 6387 ================================== 6388 6389 1.00000000 PBE Exchange (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) 6390 6391 Superposition of Atomic Density Guess 6392 ------------------------------------- 6393 6394 Sum of atomic energies: -2751.43658543 6395 6396 Non-variational initial energy 6397 ------------------------------ 6398 6399 Total energy = -2751.436585 6400 1-e energy = -3827.731820 6401 2-e energy = 1076.295235 6402 HOMO = -0.525439 6403 LUMO = 0.441898 6404 6405 Time after variat. SCF: 7.5 6406 Time prior to 1st pass: 7.5 6407 6408 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 6409 Record size in doubles = 12289 No. of grid_pts per rec = 3070 6410 Max. records in memory = 7 Max. recs in file = 253312716 6411 6412 6413 Memory utilization after 1st SCF pass: 6414 Heap Space remaining (MW): 13.02 13016800 6415 Stack Space remaining (MW): 13.11 13106953 6416 6417 convergence iter energy DeltaE RMS-Dens Diis-err time 6418 ---------------- ----- ----------------- --------- --------- --------- ------ 6419 d= 0,ls=0.0,diis 1 -2751.0772023481 -2.75D+03 1.03D-02 7.43D-01 7.6 6420 d= 0,ls=0.0,diis 2 -2751.0832177707 -6.02D-03 4.29D-03 5.41D-03 7.7 6421 d= 0,ls=0.0,diis 3 -2751.0833700036 -1.52D-04 2.33D-03 2.05D-03 7.8 6422 d= 0,ls=0.0,diis 4 -2751.0836436832 -2.74D-04 3.13D-04 3.53D-05 7.9 6423 d= 0,ls=0.0,diis 5 -2751.0836498708 -6.19D-06 1.52D-06 6.92D-10 8.0 6424 d= 0,ls=0.0,diis 6 -2751.0836498709 -1.36D-10 8.42D-09 4.05D-14 8.1 6425 6426 6427 Total DFT energy = -2751.083649870934 6428 One electron energy = -3826.545058638454 6429 Coulomb energy = 1168.628348183670 6430 Exchange-Corr. energy = -93.166939416150 6431 Nuclear repulsion energy = 0.000000000000 6432 6433 Numeric. integr. density = 35.999999985599 6434 6435 Total iterative time = 0.7s 6436 6437 6438 6439 DFT Final Molecular Orbital Analysis 6440 ------------------------------------ 6441 6442 Vector 8 Occ=2.000000D+00 E=-7.095506D+00 6443 MO Center= -5.9D-18, -2.4D-16, 1.3D-16, r^2= 9.8D-02 6444 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6445 ----- ------------ --------------- ----- ------------ --------------- 6446 9 0.656327 1 Kr px 10 0.635140 1 Kr py 6447 11 0.594601 1 Kr pz 6 -0.270659 1 Kr px 6448 7 -0.261922 1 Kr py 8 -0.245204 1 Kr pz 6449 6450 Vector 9 Occ=2.000000D+00 E=-7.095506D+00 6451 MO Center= 7.2D-17, 1.5D-17, 2.4D-16, r^2= 9.8D-02 6452 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6453 ----- ------------ --------------- ----- ------------ --------------- 6454 11 0.861275 1 Kr pz 10 -0.650539 1 Kr py 6455 8 -0.355177 1 Kr pz 7 0.268272 1 Kr py 6456 9 -0.150736 1 Kr px 6457 6458 Vector 10 Occ=2.000000D+00 E=-3.049689D+00 6459 MO Center= 1.7D-16, 4.8D-17, -4.1D-17, r^2= 1.1D-01 6460 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6461 ----- ------------ --------------- ----- ------------ --------------- 6462 20 1.590337 1 Kr dxz 23 -0.369080 1 Kr dzz 6463 18 0.233064 1 Kr dxx 6464 6465 Vector 11 Occ=2.000000D+00 E=-3.049689D+00 6466 MO Center= 5.4D-17, 1.6D-18, -1.0D-16, r^2= 1.1D-01 6467 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6468 ----- ------------ --------------- ----- ------------ --------------- 6469 19 1.366852 1 Kr dxy 23 -0.481668 1 Kr dzz 6470 20 -0.456700 1 Kr dxz 18 0.410860 1 Kr dxx 6471 22 -0.268643 1 Kr dyz 6472 6473 Vector 12 Occ=2.000000D+00 E=-3.049689D+00 6474 MO Center= -1.4D-17, 5.6D-17, 8.0D-17, r^2= 1.1D-01 6475 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6476 ----- ------------ --------------- ----- ------------ --------------- 6477 22 1.272479 1 Kr dyz 19 0.831534 1 Kr dxy 6478 18 -0.387910 1 Kr dxx 23 0.383040 1 Kr dzz 6479 20 0.235781 1 Kr dxz 6480 6481 Vector 13 Occ=2.000000D+00 E=-3.049689D+00 6482 MO Center= -2.1D-16, 1.3D-16, 9.0D-19, r^2= 1.1D-01 6483 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6484 ----- ------------ --------------- ----- ------------ --------------- 6485 22 1.058006 1 Kr dyz 18 0.700518 1 Kr dxx 6486 19 -0.537054 1 Kr dxy 23 -0.374750 1 Kr dzz 6487 21 -0.325768 1 Kr dyy 20 -0.279817 1 Kr dxz 6488 6489 Vector 14 Occ=2.000000D+00 E=-3.049689D+00 6490 MO Center= -7.3D-17, 5.7D-17, -9.5D-17, r^2= 1.1D-01 6491 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6492 ----- ------------ --------------- ----- ------------ --------------- 6493 21 0.925867 1 Kr dyy 23 -0.575770 1 Kr dzz 6494 22 0.387142 1 Kr dyz 18 -0.350097 1 Kr dxx 6495 19 -0.314863 1 Kr dxy 20 -0.298397 1 Kr dxz 6496 6497 Vector 15 Occ=2.000000D+00 E=-7.771088D-01 6498 MO Center= 1.7D-16, 1.8D-17, 2.3D-16, r^2= 8.2D-01 6499 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6500 ----- ------------ --------------- ----- ------------ --------------- 6501 4 0.676296 1 Kr s 3 0.484430 1 Kr s 6502 5 -0.458962 1 Kr s 2 0.174887 1 Kr s 6503 6504 Vector 16 Occ=2.000000D+00 E=-3.036255D-01 6505 MO Center= -9.4D-17, -1.7D-16, 6.6D-17, r^2= 1.3D+00 6506 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6507 ----- ------------ --------------- ----- ------------ --------------- 6508 13 0.660195 1 Kr py 12 0.527783 1 Kr px 6509 10 0.310222 1 Kr py 9 0.248002 1 Kr px 6510 16 0.216342 1 Kr py 14 0.202705 1 Kr pz 6511 15 0.172951 1 Kr px 6512 6513 Vector 17 Occ=2.000000D+00 E=-3.036255D-01 6514 MO Center= -1.3D-16, 1.4D-16, -4.1D-16, r^2= 1.3D+00 6515 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6516 ----- ------------ --------------- ----- ------------ --------------- 6517 14 0.649175 1 Kr pz 13 -0.469178 1 Kr py 6518 12 0.337559 1 Kr px 11 0.305043 1 Kr pz 6519 10 -0.220464 1 Kr py 17 0.212731 1 Kr pz 6520 9 0.158617 1 Kr px 16 -0.153747 1 Kr py 6521 6522 Vector 18 Occ=2.000000D+00 E=-3.036255D-01 6523 MO Center= 5.3D-16, -3.8D-16, 3.1D-16, r^2= 1.3D+00 6524 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6525 ----- ------------ --------------- ----- ------------ --------------- 6526 12 0.602495 1 Kr px 14 -0.541280 1 Kr pz 6527 13 -0.315462 1 Kr py 9 0.283109 1 Kr px 6528 11 -0.254344 1 Kr pz 15 0.197434 1 Kr px 6529 17 -0.177374 1 Kr pz 6530 6531 Vector 19 Occ=0.000000D+00 E= 2.824201D-01 6532 MO Center= -3.5D-15, -2.1D-15, 2.6D-14, r^2= 3.6D+00 6533 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6534 ----- ------------ --------------- ----- ------------ --------------- 6535 17 1.252088 1 Kr pz 14 -1.102637 1 Kr pz 6536 11 -0.365030 1 Kr pz 15 -0.168463 1 Kr px 6537 6538 Vector 20 Occ=0.000000D+00 E= 2.824201D-01 6539 MO Center= -3.9D-16, -4.4D-15, -5.8D-16, r^2= 3.6D+00 6540 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6541 ----- ------------ --------------- ----- ------------ --------------- 6542 16 1.258105 1 Kr py 13 -1.107935 1 Kr py 6543 10 -0.366784 1 Kr py 6544 6545 Vector 21 Occ=0.000000D+00 E= 2.824201D-01 6546 MO Center= -2.6D-14, 2.6D-15, -3.2D-15, r^2= 3.6D+00 6547 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6548 ----- ------------ --------------- ----- ------------ --------------- 6549 15 1.252950 1 Kr px 12 -1.103396 1 Kr px 6550 9 -0.365281 1 Kr px 17 0.158432 1 Kr pz 6551 6552 Vector 22 Occ=0.000000D+00 E= 2.933675D-01 6553 MO Center= 3.0D-14, 4.7D-15, -2.1D-14, r^2= 2.8D+00 6554 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6555 ----- ------------ --------------- ----- ------------ --------------- 6556 5 3.529784 1 Kr s 4 1.903681 1 Kr s 6557 24 -0.699653 1 Kr dxx 27 -0.699653 1 Kr dyy 6558 29 -0.699653 1 Kr dzz 3 -0.305535 1 Kr s 6559 2 0.193801 1 Kr s 6560 6561 Vector 23 Occ=0.000000D+00 E= 4.984811D-01 6562 MO Center= 1.7D-16, -6.6D-16, -2.4D-16, r^2= 1.2D+00 6563 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6564 ----- ------------ --------------- ----- ------------ --------------- 6565 28 0.889242 1 Kr dyz 27 -0.788539 1 Kr dyy 6566 29 0.643027 1 Kr dzz 26 -0.459610 1 Kr dxz 6567 22 -0.200131 1 Kr dyz 21 0.177467 1 Kr dyy 6568 6569 Vector 24 Occ=0.000000D+00 E= 4.984811D-01 6570 MO Center= 1.7D-18, -3.3D-17, -1.4D-16, r^2= 1.2D+00 6571 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6572 ----- ------------ --------------- ----- ------------ --------------- 6573 28 1.283690 1 Kr dyz 26 1.117282 1 Kr dxz 6574 22 -0.288905 1 Kr dyz 29 -0.258234 1 Kr dzz 6575 20 -0.251454 1 Kr dxz 27 0.198590 1 Kr dyy 6576 6577 Vector 25 Occ=0.000000D+00 E= 4.984811D-01 6578 MO Center= -1.1D-16, -1.3D-16, -3.1D-16, r^2= 1.2D+00 6579 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6580 ----- ------------ --------------- ----- ------------ --------------- 6581 26 1.261672 1 Kr dxz 28 -0.800807 1 Kr dyz 6582 27 -0.479837 1 Kr dyy 29 0.389404 1 Kr dzz 6583 25 0.319873 1 Kr dxy 20 -0.283950 1 Kr dxz 6584 22 0.180228 1 Kr dyz 6585 6586 Vector 26 Occ=0.000000D+00 E= 4.984811D-01 6587 MO Center= -2.0D-16, 7.9D-17, -1.5D-16, r^2= 1.2D+00 6588 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6589 ----- ------------ --------------- ----- ------------ --------------- 6590 24 0.970340 1 Kr dxx 29 -0.634005 1 Kr dzz 6591 25 0.406597 1 Kr dxy 27 -0.336335 1 Kr dyy 6592 18 -0.218383 1 Kr dxx 26 -0.167010 1 Kr dxz 6593 6594 Vector 27 Occ=0.000000D+00 E= 4.984811D-01 6595 MO Center= -2.1D-16, -2.7D-16, -4.8D-17, r^2= 1.2D+00 6596 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6597 ----- ------------ --------------- ----- ------------ --------------- 6598 25 1.687380 1 Kr dxy 19 -0.379759 1 Kr dxy 6599 24 -0.253070 1 Kr dxx 26 -0.190455 1 Kr dxz 6600 27 0.184165 1 Kr dyy 28 0.163096 1 Kr dyz 6601 6602 Vector 28 Occ=0.000000D+00 E= 1.759574D+00 6603 MO Center= 1.6D-16, 5.5D-17, 3.9D-17, r^2= 1.7D+00 6604 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6605 ----- ------------ --------------- ----- ------------ --------------- 6606 5 4.044731 1 Kr s 24 -1.974896 1 Kr dxx 6607 27 -1.974896 1 Kr dyy 29 -1.974896 1 Kr dzz 6608 3 -0.946789 1 Kr s 4 -0.508656 1 Kr s 6609 2 -0.160591 1 Kr s 6610 6611 ----------------------- 6612 Performance information 6613 ----------------------- 6614 6615 Timer overhead = 4.00D-07 seconds/call 6616 6617 Nr. of calls CPU time (s) Wall time (s) GFlops 6618 --------------- ------------------- ------------------------------ ------------------- 6619Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 6620dft: 1-e 6 6 6 0.0 0.0 0.0 2.96E-4 2.98E-4 3.00E-4 5.00E-5 0.0 0.0 0.0 6621dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 6622dft: xc 6 6 6 0.64 0.64 0.64 0.65 0.65 0.65 0.11 0.0 0.0 0.0 6623dft:xcrho 54 60 66 5.00E-2 5.27E-2 5.60E-2 4.97E-2 5.16E-2 5.45E-2 8.25E-4 0.0 0.0 0.0 6624dft:tabcd 54 60 66 6.70E-2 6.97E-2 7.30E-2 7.06E-2 7.15E-2 7.34E-2 1.11E-3 0.0 0.0 0.0 6625dft:ebf 54 60 66 4.20E-2 4.42E-2 4.80E-2 4.17E-2 4.40E-2 4.64E-2 7.03E-4 0.0 0.0 0.0 6626dft:excf 54 60 66 7.00E-3 9.00E-3 1.40E-2 8.31E-3 8.84E-3 9.43E-3 1.43E-4 0.0 0.0 0.0 6627dft:diag 7 7 7 0.0 0.0 0.0 9.59E-4 9.60E-4 9.61E-4 1.37E-4 0.0 0.0 0.0 6628dft:vcoul 6 6 6 0.0 0.0 0.0 4.58E-5 4.73E-5 4.89E-5 8.15E-6 0.0 0.0 0.0 6629dft:bld12 6 6 6 0.0 0.0 0.0 7.59E-4 7.60E-4 7.62E-4 1.27E-4 0.0 0.0 0.0 6630dft:diis 6 6 6 3.00E-3 3.00E-3 3.00E-3 2.55E-3 2.55E-3 2.55E-3 4.25E-4 0.0 0.0 0.0 6631dft:fockb 6 6 6 0.64 0.64 0.65 0.65 0.65 0.65 0.11 0.0 0.0 0.0 6632dft:dgemm 49 49 49 0.0 0.0 0.0 1.90E-3 1.96E-3 1.98E-3 4.04E-5 0.0 0.0 0.0 6633dft:scfen 1 1 1 1.00E-3 2.25E-3 4.00E-3 4.59E-3 4.59E-3 4.59E-3 4.59E-3 0.0 0.0 0.0 6634dft:scf 1 1 1 0.78 0.78 0.78 0.79 0.79 0.79 0.79 0.0 0.0 0.0 6635dft:total 1 1 1 0.80 0.80 0.80 0.81 0.81 0.81 0.81 0.0 0.0 0.0 6636 6637 The average no. of pstat calls per process was 3.36D+02 6638 with a timing overhead of 1.34D-04s 6639 6640 6641 Task times cpu: 0.8s wall: 0.8s 6642 6643 6644 NWChem Input Module 6645 ------------------- 6646 6647 6648 6649 NWChem DFT Module 6650 ----------------- 6651 6652 6653 6654 6655 Summary of "ao basis" -> "ao basis" (cartesian) 6656 ------------------------------------------------------------------------------ 6657 Tag Description Shells Functions and Types 6658 ---------------- ------------------------------ ------ --------------------- 6659 Kr user specified 11 29 5s4p2d 6660 6661 6662 Caching 1-el integrals 6663 6664 General Information 6665 ------------------- 6666 SCF calculation type: DFT 6667 Wavefunction type: closed shell. 6668 No. of atoms : 1 6669 No. of electrons : 36 6670 Alpha electrons : 18 6671 Beta electrons : 18 6672 Charge : 0 6673 Spin multiplicity: 1 6674 Use of symmetry is: off; symmetry adaption is: off 6675 Maximum number of iterations: 30 6676 AO basis - number of functions: 29 6677 number of shells: 11 6678 Convergence on energy requested: 1.00D-06 6679 Convergence on density requested: 1.00D-05 6680 Convergence on gradient requested: 5.00D-04 6681 6682 XC Information 6683 -------------- 6684 Slater Exchange Functional 1.000 local 6685 VWN V Correlation Functional 1.000 local 6686 6687 Grid Information 6688 ---------------- 6689 Grid used for XC integration: medium 6690 Radial quadrature: Mura-Knowles 6691 Angular quadrature: Lebedev. 6692 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 6693 --- ---------- --------- --------- --------- 6694 Kr 1.15 112 5.0 590 6695 Grid pruning is: on 6696 Number of quadrature shells: 112 6697 Spatial weights used: Erf1 6698 6699 Convergence Information 6700 ----------------------- 6701 Convergence aids based upon iterative change in 6702 total energy or number of iterations. 6703 Levelshifting, if invoked, occurs when the 6704 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 6705 DIIS, if invoked, will attempt to extrapolate 6706 using up to (NFOCK): 10 stored Fock matrices. 6707 6708 Damping( 0%) Levelshifting(0.5) DIIS 6709 --------------- ------------------- --------------- 6710 dE on: start ASAP start 6711 dE off: 2 iters 30 iters 30 iters 6712 6713 6714 Screening Tolerance Information 6715 ------------------------------- 6716 Density screening/tol_rho: 1.00D-10 6717 AO Gaussian exp screening on grid/accAOfunc: 14 6718 CD Gaussian exp screening on grid/accCDfunc: 20 6719 XC Gaussian exp screening on grid/accXCfunc: 20 6720 Schwarz screening/accCoul: 1.00D-08 6721 6722 ================================== 6723 === Current Density Functional === 6724 ================================== 6725 6726 1.00000000 SOGGA Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 128, 184109 (2008) doi:10.1063/1.2912068) 6727 6728 Superposition of Atomic Density Guess 6729 ------------------------------------- 6730 6731 Sum of atomic energies: -2751.43658543 6732 6733 Non-variational initial energy 6734 ------------------------------ 6735 6736 Total energy = -2751.436585 6737 1-e energy = -3827.731820 6738 2-e energy = 1076.295235 6739 HOMO = -0.525439 6740 LUMO = 0.441898 6741 6742 Time after variat. SCF: 8.3 6743 Time prior to 1st pass: 8.3 6744 6745 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 6746 Record size in doubles = 12289 No. of grid_pts per rec = 3070 6747 Max. records in memory = 7 Max. recs in file = 253312716 6748 6749 6750 Memory utilization after 1st SCF pass: 6751 Heap Space remaining (MW): 13.02 13016800 6752 Stack Space remaining (MW): 13.11 13106953 6753 6754 convergence iter energy DeltaE RMS-Dens Diis-err time 6755 ---------------- ----- ----------------- --------- --------- --------- ------ 6756 d= 0,ls=0.0,diis 1 -2749.0879797958 -2.75D+03 1.07D-02 1.43D+00 8.4 6757 d= 0,ls=0.0,diis 2 -2749.0950106601 -7.03D-03 4.32D-03 6.04D-03 8.5 6758 d= 0,ls=0.0,diis 3 -2749.0951716199 -1.61D-04 2.38D-03 2.17D-03 8.6 6759 d= 0,ls=0.0,diis 4 -2749.0954513107 -2.80D-04 3.47D-04 4.40D-05 8.7 6760 d= 0,ls=0.0,diis 5 -2749.0954589291 -7.62D-06 1.91D-06 1.10D-09 8.8 6761 d= 0,ls=0.0,diis 6 -2749.0954589293 -2.16D-10 8.98D-09 4.56D-14 8.9 6762 6763 6764 Total DFT energy = -2749.095458929274 6765 One electron energy = -3826.460930677497 6766 Coulomb energy = 1168.535261725317 6767 Exchange-Corr. energy = -91.169789977094 6768 Nuclear repulsion energy = 0.000000000000 6769 6770 Numeric. integr. density = 35.999999985685 6771 6772 Total iterative time = 0.7s 6773 6774 6775 6776 DFT Final Molecular Orbital Analysis 6777 ------------------------------------ 6778 6779 Vector 8 Occ=2.000000D+00 E=-7.080280D+00 6780 MO Center= 2.1D-16, -8.7D-17, -1.6D-16, r^2= 9.8D-02 6781 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6782 ----- ------------ --------------- ----- ------------ --------------- 6783 9 0.842549 1 Kr px 10 -0.509073 1 Kr py 6784 11 -0.466762 1 Kr pz 6 -0.347686 1 Kr px 6785 7 0.210074 1 Kr py 8 0.192614 1 Kr pz 6786 6787 Vector 9 Occ=2.000000D+00 E=-7.080280D+00 6788 MO Center= 9.6D-17, -1.4D-16, -9.5D-17, r^2= 9.8D-02 6789 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6790 ----- ------------ --------------- ----- ------------ --------------- 6791 11 0.828732 1 Kr pz 9 0.640387 1 Kr px 6792 8 -0.341984 1 Kr pz 10 0.300030 1 Kr py 6793 6 -0.264262 1 Kr px 6794 6795 Vector 10 Occ=2.000000D+00 E=-3.041914D+00 6796 MO Center= 1.0D-16, 9.1D-17, -1.1D-16, r^2= 1.1D-01 6797 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6798 ----- ------------ --------------- ----- ------------ --------------- 6799 20 1.331049 1 Kr dxz 22 1.070681 1 Kr dyz 6800 6801 Vector 11 Occ=2.000000D+00 E=-3.041914D+00 6802 MO Center= -1.2D-16, 8.4D-17, 1.4D-16, r^2= 1.1D-01 6803 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6804 ----- ------------ --------------- ----- ------------ --------------- 6805 22 1.230738 1 Kr dyz 20 -1.052483 1 Kr dxz 6806 19 0.493393 1 Kr dxy 18 0.175310 1 Kr dxx 6807 6808 Vector 12 Occ=2.000000D+00 E=-3.041914D+00 6809 MO Center= -9.5D-17, -1.9D-18, 2.4D-17, r^2= 1.1D-01 6810 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6811 ----- ------------ --------------- ----- ------------ --------------- 6812 19 1.642929 1 Kr dxy 22 -0.397491 1 Kr dyz 6813 20 0.270160 1 Kr dxz 6814 6815 Vector 13 Occ=2.000000D+00 E=-3.041914D+00 6816 MO Center= -1.2D-16, -1.3D-18, -8.8D-17, r^2= 1.1D-01 6817 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6818 ----- ------------ --------------- ----- ------------ --------------- 6819 18 0.922694 1 Kr dxx 23 -0.730420 1 Kr dzz 6820 22 -0.338606 1 Kr dyz 21 -0.192274 1 Kr dyy 6821 6822 Vector 14 Occ=2.000000D+00 E=-3.041914D+00 6823 MO Center= -3.5D-17, 1.1D-16, -1.1D-17, r^2= 1.1D-01 6824 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6825 ----- ------------ --------------- ----- ------------ --------------- 6826 21 0.962182 1 Kr dyy 23 -0.665052 1 Kr dzz 6827 18 -0.297130 1 Kr dxx 22 0.162619 1 Kr dyz 6828 6829 Vector 15 Occ=2.000000D+00 E=-7.733698D-01 6830 MO Center= 4.5D-17, -8.8D-17, 6.6D-17, r^2= 8.2D-01 6831 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6832 ----- ------------ --------------- ----- ------------ --------------- 6833 4 0.674233 1 Kr s 3 0.487220 1 Kr s 6834 5 -0.457764 1 Kr s 2 0.174856 1 Kr s 6835 6836 Vector 16 Occ=2.000000D+00 E=-3.005594D-01 6837 MO Center= -1.9D-15, -1.8D-15, -6.0D-16, r^2= 1.3D+00 6838 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6839 ----- ------------ --------------- ----- ------------ --------------- 6840 12 0.716123 1 Kr px 13 -0.414881 1 Kr py 6841 9 0.336885 1 Kr px 14 0.268017 1 Kr pz 6842 15 0.233775 1 Kr px 10 -0.195172 1 Kr py 6843 6844 Vector 17 Occ=2.000000D+00 E=-3.005594D-01 6845 MO Center= 2.4D-15, -3.8D-15, -4.2D-17, r^2= 1.3D+00 6846 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6847 ----- ------------ --------------- ----- ------------ --------------- 6848 14 0.826216 1 Kr pz 11 0.388676 1 Kr pz 6849 17 0.269714 1 Kr pz 12 -0.206100 1 Kr px 6850 13 0.177995 1 Kr py 6851 6852 Vector 18 Occ=2.000000D+00 E=-3.005594D-01 6853 MO Center= 2.6D-16, 3.1D-16, -1.7D-17, r^2= 1.3D+00 6854 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6855 ----- ------------ --------------- ----- ------------ --------------- 6856 13 0.743629 1 Kr py 12 0.448867 1 Kr px 6857 10 0.349824 1 Kr py 16 0.242753 1 Kr py 6858 9 0.211160 1 Kr px 6859 6860 Vector 19 Occ=0.000000D+00 E= 2.887106D-01 6861 MO Center= -4.8D-15, -7.1D-14, 4.3D-14, r^2= 3.6D+00 6862 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6863 ----- ------------ --------------- ----- ------------ --------------- 6864 16 1.078076 1 Kr py 13 -0.948761 1 Kr py 6865 17 -0.663634 1 Kr pz 14 0.584031 1 Kr pz 6866 10 -0.314399 1 Kr py 11 0.193535 1 Kr pz 6867 6868 Vector 20 Occ=0.000000D+00 E= 2.887106D-01 6869 MO Center= -1.3D-15, -9.1D-15, -1.5D-14, r^2= 3.6D+00 6870 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6871 ----- ------------ --------------- ----- ------------ --------------- 6872 17 1.079619 1 Kr pz 14 -0.950119 1 Kr pz 6873 16 0.656675 1 Kr py 13 -0.577907 1 Kr py 6874 11 -0.314849 1 Kr pz 10 -0.191506 1 Kr py 6875 6876 Vector 21 Occ=0.000000D+00 E= 2.887106D-01 6877 MO Center= -7.9D-15, -6.9D-17, -1.3D-16, r^2= 3.6D+00 6878 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6879 ----- ------------ --------------- ----- ------------ --------------- 6880 15 1.261235 1 Kr px 12 -1.109950 1 Kr px 6881 9 -0.367813 1 Kr px 6882 6883 Vector 22 Occ=0.000000D+00 E= 2.981957D-01 6884 MO Center= 1.4D-14, 7.9D-14, -2.9D-14, r^2= 2.7D+00 6885 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6886 ----- ------------ --------------- ----- ------------ --------------- 6887 5 3.521863 1 Kr s 4 1.905011 1 Kr s 6888 24 -0.695917 1 Kr dxx 27 -0.695917 1 Kr dyy 6889 29 -0.695917 1 Kr dzz 3 -0.303036 1 Kr s 6890 2 0.194414 1 Kr s 6891 6892 Vector 23 Occ=0.000000D+00 E= 5.005906D-01 6893 MO Center= 2.9D-15, 3.5D-15, -3.3D-16, r^2= 1.2D+00 6894 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6895 ----- ------------ --------------- ----- ------------ --------------- 6896 27 0.967301 1 Kr dyy 24 -0.738011 1 Kr dxx 6897 29 -0.229290 1 Kr dzz 21 -0.218051 1 Kr dyy 6898 25 -0.204286 1 Kr dxy 18 0.166364 1 Kr dxx 6899 6900 Vector 24 Occ=0.000000D+00 E= 5.005906D-01 6901 MO Center= -2.9D-15, 9.8D-16, -3.9D-16, r^2= 1.2D+00 6902 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6903 ----- ------------ --------------- ----- ------------ --------------- 6904 26 1.336780 1 Kr dxz 29 0.554001 1 Kr dzz 6905 25 0.497928 1 Kr dxy 24 -0.416981 1 Kr dxx 6906 20 -0.301339 1 Kr dxz 28 -0.285356 1 Kr dyz 6907 6908 Vector 25 Occ=0.000000D+00 E= 5.005906D-01 6909 MO Center= 7.9D-17, 2.8D-16, -4.4D-17, r^2= 1.2D+00 6910 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6911 ----- ------------ --------------- ----- ------------ --------------- 6912 26 1.106863 1 Kr dxz 28 0.778985 1 Kr dyz 6913 29 -0.581468 1 Kr dzz 24 0.458653 1 Kr dxx 6914 25 -0.395480 1 Kr dxy 20 -0.249511 1 Kr dxz 6915 22 -0.175600 1 Kr dyz 6916 6917 Vector 26 Occ=0.000000D+00 E= 5.005906D-01 6918 MO Center= -7.7D-16, 1.9D-15, 2.5D-15, r^2= 1.2D+00 6919 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6920 ----- ------------ --------------- ----- ------------ --------------- 6921 25 1.325866 1 Kr dxy 28 -0.661124 1 Kr dyz 6922 29 -0.552583 1 Kr dzz 19 -0.298879 1 Kr dxy 6923 24 0.292005 1 Kr dxx 27 0.260578 1 Kr dyy 6924 6925 Vector 27 Occ=0.000000D+00 E= 5.005906D-01 6926 MO Center= -3.8D-17, 3.7D-17, -3.6D-17, r^2= 1.2D+00 6927 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6928 ----- ------------ --------------- ----- ------------ --------------- 6929 28 1.408089 1 Kr dyz 25 0.954716 1 Kr dxy 6930 22 -0.317414 1 Kr dyz 26 -0.315287 1 Kr dxz 6931 19 -0.215214 1 Kr dxy 29 0.188536 1 Kr dzz 6932 24 -0.155973 1 Kr dxx 6933 6934 Vector 28 Occ=0.000000D+00 E= 1.764366D+00 6935 MO Center= 1.2D-16, 2.4D-16, 2.9D-17, r^2= 1.7D+00 6936 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6937 ----- ------------ --------------- ----- ------------ --------------- 6938 5 4.051263 1 Kr s 24 -1.975894 1 Kr dxx 6939 27 -1.975894 1 Kr dyy 29 -1.975894 1 Kr dzz 6940 3 -0.951277 1 Kr s 4 -0.504818 1 Kr s 6941 2 -0.160516 1 Kr s 6942 6943 ----------------------- 6944 Performance information 6945 ----------------------- 6946 6947 Timer overhead = 3.00D-07 seconds/call 6948 6949 Nr. of calls CPU time (s) Wall time (s) GFlops 6950 --------------- ------------------- ------------------------------ ------------------- 6951Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 6952dft: 1-e 6 6 6 0.0 0.0 0.0 2.95E-4 2.97E-4 2.99E-4 4.98E-5 0.0 0.0 0.0 6953dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 6954dft: xc 6 6 6 0.64 0.64 0.65 0.65 0.65 0.65 0.11 0.0 0.0 0.0 6955dft:xcrho 54 60 66 4.70E-2 4.95E-2 5.20E-2 4.98E-2 5.15E-2 5.43E-2 8.23E-4 0.0 0.0 0.0 6956dft:tabcd 54 60 66 7.10E-2 7.45E-2 8.20E-2 7.10E-2 7.19E-2 7.39E-2 1.12E-3 0.0 0.0 0.0 6957dft:ebf 54 60 66 4.00E-2 4.25E-2 4.60E-2 4.19E-2 4.41E-2 4.64E-2 7.02E-4 0.0 0.0 0.0 6958dft:excf 54 60 66 5.00E-3 8.00E-3 1.00E-2 8.79E-3 9.32E-3 9.90E-3 1.50E-4 0.0 0.0 0.0 6959dft:diag 7 7 7 1.00E-3 1.00E-3 1.00E-3 9.69E-4 9.71E-4 9.75E-4 1.39E-4 0.0 0.0 0.0 6960dft:vcoul 6 6 6 0.0 0.0 0.0 4.63E-5 4.83E-5 5.03E-5 8.38E-6 0.0 0.0 0.0 6961dft:bld12 6 6 6 0.0 0.0 0.0 7.53E-4 7.53E-4 7.54E-4 1.26E-4 0.0 0.0 0.0 6962dft:diis 6 6 6 0.0 0.0 0.0 2.53E-3 2.53E-3 2.54E-3 4.23E-4 0.0 0.0 0.0 6963dft:fockb 6 6 6 0.64 0.64 0.65 0.65 0.65 0.65 0.11 0.0 0.0 0.0 6964dft:dgemm 49 49 49 1.00E-3 1.00E-3 1.00E-3 1.91E-3 1.97E-3 1.99E-3 4.06E-5 0.0 0.0 0.0 6965dft:scfen 1 1 1 1.00E-3 3.00E-3 5.00E-3 4.51E-3 4.51E-3 4.51E-3 4.51E-3 0.0 0.0 0.0 6966dft:scf 1 1 1 0.77 0.78 0.78 0.79 0.79 0.79 0.79 0.0 0.0 0.0 6967dft:total 1 1 1 0.79 0.80 0.81 0.81 0.81 0.81 0.81 0.0 0.0 0.0 6968 6969 The average no. of pstat calls per process was 3.36D+02 6970 with a timing overhead of 1.01D-04s 6971 6972 6973 Task times cpu: 0.8s wall: 0.8s 6974 6975 6976 NWChem Input Module 6977 ------------------- 6978 6979 6980 6981 NWChem DFT Module 6982 ----------------- 6983 6984 6985 6986 6987 Summary of "ao basis" -> "ao basis" (cartesian) 6988 ------------------------------------------------------------------------------ 6989 Tag Description Shells Functions and Types 6990 ---------------- ------------------------------ ------ --------------------- 6991 Kr user specified 11 29 5s4p2d 6992 6993 6994 Caching 1-el integrals 6995 6996 General Information 6997 ------------------- 6998 SCF calculation type: DFT 6999 Wavefunction type: closed shell. 7000 No. of atoms : 1 7001 No. of electrons : 36 7002 Alpha electrons : 18 7003 Beta electrons : 18 7004 Charge : 0 7005 Spin multiplicity: 1 7006 Use of symmetry is: off; symmetry adaption is: off 7007 Maximum number of iterations: 30 7008 AO basis - number of functions: 29 7009 number of shells: 11 7010 Convergence on energy requested: 1.00D-06 7011 Convergence on density requested: 1.00D-05 7012 Convergence on gradient requested: 5.00D-04 7013 7014 XC Information 7015 -------------- 7016 Slater Exchange Functional 1.000 local 7017 VWN V Correlation Functional 1.000 local 7018 7019 Grid Information 7020 ---------------- 7021 Grid used for XC integration: medium 7022 Radial quadrature: Mura-Knowles 7023 Angular quadrature: Lebedev. 7024 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 7025 --- ---------- --------- --------- --------- 7026 Kr 1.15 112 5.0 590 7027 Grid pruning is: on 7028 Number of quadrature shells: 112 7029 Spatial weights used: Erf1 7030 7031 Convergence Information 7032 ----------------------- 7033 Convergence aids based upon iterative change in 7034 total energy or number of iterations. 7035 Levelshifting, if invoked, occurs when the 7036 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 7037 DIIS, if invoked, will attempt to extrapolate 7038 using up to (NFOCK): 10 stored Fock matrices. 7039 7040 Damping( 0%) Levelshifting(0.5) DIIS 7041 --------------- ------------------- --------------- 7042 dE on: start ASAP start 7043 dE off: 2 iters 30 iters 30 iters 7044 7045 7046 Screening Tolerance Information 7047 ------------------------------- 7048 Density screening/tol_rho: 1.00D-10 7049 AO Gaussian exp screening on grid/accAOfunc: 14 7050 CD Gaussian exp screening on grid/accCDfunc: 20 7051 XC Gaussian exp screening on grid/accXCfunc: 20 7052 Schwarz screening/accCoul: 1.00D-08 7053 7054 ================================== 7055 === Current Density Functional === 7056 ================================== 7057 7058 1.00000000 SOGGA11 Exchange (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) 7059 7060 Superposition of Atomic Density Guess 7061 ------------------------------------- 7062 7063 Sum of atomic energies: -2751.43658543 7064 7065 Non-variational initial energy 7066 ------------------------------ 7067 7068 Total energy = -2751.436585 7069 1-e energy = -3827.731820 7070 2-e energy = 1076.295235 7071 HOMO = -0.525439 7072 LUMO = 0.441898 7073 7074 Time after variat. SCF: 9.1 7075 Time prior to 1st pass: 9.1 7076 7077 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 7078 Record size in doubles = 12289 No. of grid_pts per rec = 3070 7079 Max. records in memory = 7 Max. recs in file = 253312716 7080 7081 7082 Memory utilization after 1st SCF pass: 7083 Heap Space remaining (MW): 13.02 13016800 7084 Stack Space remaining (MW): 13.11 13106953 7085 7086 convergence iter energy DeltaE RMS-Dens Diis-err time 7087 ---------------- ----- ----------------- --------- --------- --------- ------ 7088 d= 0,ls=0.0,diis 1 -2749.3187746303 -2.75D+03 1.53D-02 1.73D+00 9.2 7089 d= 0,ls=0.0,diis 2 -2749.3293341817 -1.06D-02 9.25D-03 1.40D-02 9.3 7090 d= 0,ls=0.0,diis 3 -2749.3292286188 1.06D-04 5.26D-03 1.03D-02 9.4 7091 d= 0,ls=0.0,diis 4 -2749.3307869008 -1.56D-03 4.57D-04 6.90D-05 9.5 7092 d= 0,ls=0.0,diis 5 -2749.3307987072 -1.18D-05 2.24D-05 3.74D-08 9.6 7093 d= 0,ls=0.0,diis 6 -2749.3307987144 -7.17D-09 3.77D-06 4.39D-09 9.7 7094 7095 7096 Total DFT energy = -2749.330798714417 7097 One electron energy = -3826.014567831188 7098 Coulomb energy = 1168.069263122091 7099 Exchange-Corr. energy = -91.385494005320 7100 Nuclear repulsion energy = 0.000000000000 7101 7102 Numeric. integr. density = 35.999999984626 7103 7104 Total iterative time = 0.6s 7105 7106 7107 7108 DFT Final Molecular Orbital Analysis 7109 ------------------------------------ 7110 7111 Vector 8 Occ=2.000000D+00 E=-7.098276D+00 7112 MO Center= 8.4D-17, -2.3D-18, -2.5D-16, r^2= 9.8D-02 7113 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7114 ----- ------------ --------------- ----- ------------ --------------- 7115 11 0.829473 1 Kr pz 9 0.503875 1 Kr px 7116 10 -0.493507 1 Kr py 8 -0.342170 1 Kr pz 7117 6 -0.207856 1 Kr px 7 0.203579 1 Kr py 7118 7119 Vector 9 Occ=2.000000D+00 E=-7.098276D+00 7120 MO Center= 7.6D-18, -9.8D-17, 8.2D-17, r^2= 9.8D-02 7121 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7122 ----- ------------ --------------- ----- ------------ --------------- 7123 9 0.739788 1 Kr px 11 -0.689465 1 Kr pz 7124 10 -0.403505 1 Kr py 6 -0.305174 1 Kr px 7125 8 0.284415 1 Kr pz 7 0.166452 1 Kr py 7126 7127 Vector 10 Occ=2.000000D+00 E=-3.061364D+00 7128 MO Center= -4.7D-17, -3.3D-17, -6.8D-17, r^2= 1.1D-01 7129 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7130 ----- ------------ --------------- ----- ------------ --------------- 7131 18 0.835363 1 Kr dxx 23 -0.741697 1 Kr dzz 7132 22 -0.612987 1 Kr dyz 20 0.216633 1 Kr dxz 7133 19 0.151099 1 Kr dxy 7134 7135 Vector 11 Occ=2.000000D+00 E=-3.061364D+00 7136 MO Center= -1.3D-17, -5.5D-17, 9.9D-17, r^2= 1.1D-01 7137 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7138 ----- ------------ --------------- ----- ------------ --------------- 7139 20 1.304682 1 Kr dxz 22 -0.936026 1 Kr dyz 7140 19 -0.316036 1 Kr dxy 18 -0.302605 1 Kr dxx 7141 23 0.190113 1 Kr dzz 7142 7143 Vector 12 Occ=2.000000D+00 E=-3.061364D+00 7144 MO Center= 2.6D-17, -2.4D-17, -2.0D-17, r^2= 1.1D-01 7145 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7146 ----- ------------ --------------- ----- ------------ --------------- 7147 21 0.874048 1 Kr dyy 22 -0.504326 1 Kr dyz 7148 20 -0.492638 1 Kr dxz 18 -0.443079 1 Kr dxx 7149 23 -0.430969 1 Kr dzz 19 0.412177 1 Kr dxy 7150 7151 Vector 13 Occ=2.000000D+00 E=-3.061364D+00 7152 MO Center= -1.3D-16, -9.9D-17, -6.4D-17, r^2= 1.1D-01 7153 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7154 ----- ------------ --------------- ----- ------------ --------------- 7155 19 1.391782 1 Kr dxy 20 0.783405 1 Kr dxz 7156 22 0.632790 1 Kr dyz 7157 7158 Vector 14 Occ=2.000000D+00 E=-3.061364D+00 7159 MO Center= -1.1D-16, 4.1D-17, 9.8D-17, r^2= 1.1D-01 7160 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7161 ----- ------------ --------------- ----- ------------ --------------- 7162 22 1.025810 1 Kr dyz 19 -0.853989 1 Kr dxy 7163 20 0.594485 1 Kr dxz 23 -0.461842 1 Kr dzz 7164 21 0.445435 1 Kr dyy 7165 7166 Vector 15 Occ=2.000000D+00 E=-7.907477D-01 7167 MO Center= -2.3D-17, 1.9D-16, 3.1D-16, r^2= 8.1D-01 7168 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7169 ----- ------------ --------------- ----- ------------ --------------- 7170 4 0.688636 1 Kr s 3 0.501737 1 Kr s 7171 5 -0.472316 1 Kr s 2 0.177262 1 Kr s 7172 7173 Vector 16 Occ=2.000000D+00 E=-3.128829D-01 7174 MO Center= 1.4D-16, 4.2D-16, 1.3D-16, r^2= 1.3D+00 7175 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7176 ----- ------------ --------------- ----- ------------ --------------- 7177 13 0.598240 1 Kr py 14 -0.547715 1 Kr pz 7178 12 0.288373 1 Kr px 10 0.283010 1 Kr py 7179 11 -0.259108 1 Kr pz 16 0.204512 1 Kr py 7180 17 -0.187239 1 Kr pz 7181 7182 Vector 17 Occ=2.000000D+00 E=-3.128829D-01 7183 MO Center= 8.4D-17, 6.4D-16, -2.6D-16, r^2= 1.3D+00 7184 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7185 ----- ------------ --------------- ----- ------------ --------------- 7186 13 0.611620 1 Kr py 14 0.461344 1 Kr pz 7187 12 -0.392586 1 Kr px 10 0.289339 1 Kr py 7188 11 0.218248 1 Kr pz 16 0.209086 1 Kr py 7189 9 -0.185721 1 Kr px 17 0.157713 1 Kr pz 7190 7191 Vector 18 Occ=2.000000D+00 E=-3.128829D-01 7192 MO Center= 1.7D-16, -7.1D-17, 3.9D-16, r^2= 1.3D+00 7193 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7194 ----- ------------ --------------- ----- ------------ --------------- 7195 12 0.709760 1 Kr px 14 0.477715 1 Kr pz 7196 9 0.335766 1 Kr px 15 0.242635 1 Kr px 7197 11 0.225993 1 Kr pz 17 0.163310 1 Kr pz 7198 7199 Vector 19 Occ=0.000000D+00 E= 2.322448D-01 7200 MO Center= 3.2D-15, -2.7D-14, -1.6D-15, r^2= 3.5D+00 7201 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7202 ----- ------------ --------------- ----- ------------ --------------- 7203 16 1.257394 1 Kr py 13 -1.115606 1 Kr py 7204 10 -0.371505 1 Kr py 7205 7206 Vector 20 Occ=0.000000D+00 E= 2.322448D-01 7207 MO Center= 8.3D-16, 9.7D-16, -2.0D-14, r^2= 3.5D+00 7208 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7209 ----- ------------ --------------- ----- ------------ --------------- 7210 17 1.263436 1 Kr pz 14 -1.120967 1 Kr pz 7211 11 -0.373290 1 Kr pz 7212 7213 Vector 21 Occ=0.000000D+00 E= 2.322448D-01 7214 MO Center= 4.6D-16, -1.1D-16, -1.1D-16, r^2= 3.5D+00 7215 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7216 ----- ------------ --------------- ----- ------------ --------------- 7217 15 1.258131 1 Kr px 12 -1.116260 1 Kr px 7218 9 -0.371723 1 Kr px 7219 7220 Vector 22 Occ=0.000000D+00 E= 2.778791D-01 7221 MO Center= -3.5D-15, 2.4D-14, 2.1D-14, r^2= 2.8D+00 7222 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7223 ----- ------------ --------------- ----- ------------ --------------- 7224 5 3.557881 1 Kr s 4 1.893574 1 Kr s 7225 24 -0.712704 1 Kr dxx 27 -0.712704 1 Kr dyy 7226 29 -0.712704 1 Kr dzz 3 -0.298885 1 Kr s 7227 2 0.190598 1 Kr s 7228 7229 Vector 23 Occ=0.000000D+00 E= 4.964279D-01 7230 MO Center= -7.0D-16, -5.7D-17, 1.1D-16, r^2= 1.2D+00 7231 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7232 ----- ------------ --------------- ----- ------------ --------------- 7233 26 1.580185 1 Kr dxz 25 0.404451 1 Kr dxy 7234 20 -0.357587 1 Kr dxz 24 0.343630 1 Kr dxx 7235 28 0.308629 1 Kr dyz 29 -0.207990 1 Kr dzz 7236 7237 Vector 24 Occ=0.000000D+00 E= 4.964279D-01 7238 MO Center= -4.3D-16, -4.2D-16, 2.1D-16, r^2= 1.2D+00 7239 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7240 ----- ------------ --------------- ----- ------------ --------------- 7241 27 0.985855 1 Kr dyy 24 -0.637825 1 Kr dxx 7242 29 -0.348030 1 Kr dzz 26 0.317831 1 Kr dxz 7243 21 -0.223093 1 Kr dyy 7244 7245 Vector 25 Occ=0.000000D+00 E= 4.964279D-01 7246 MO Center= 2.1D-16, -2.8D-17, -5.7D-16, r^2= 1.2D+00 7247 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7248 ----- ------------ --------------- ----- ------------ --------------- 7249 29 0.931147 1 Kr dzz 24 -0.712470 1 Kr dxx 7250 26 0.494355 1 Kr dxz 27 -0.218678 1 Kr dyy 7251 23 -0.210713 1 Kr dzz 18 0.161228 1 Kr dxx 7252 7253 Vector 26 Occ=0.000000D+00 E= 4.964279D-01 7254 MO Center= -1.6D-16, -2.4D-17, -9.9D-17, r^2= 1.2D+00 7255 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7256 ----- ------------ --------------- ----- ------------ --------------- 7257 25 1.484303 1 Kr dxy 28 0.797792 1 Kr dyz 7258 26 -0.521400 1 Kr dxz 19 -0.335889 1 Kr dxy 7259 22 -0.180536 1 Kr dyz 7260 7261 Vector 27 Occ=0.000000D+00 E= 4.964279D-01 7262 MO Center= -5.1D-16, 8.0D-16, 9.1D-16, r^2= 1.2D+00 7263 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7264 ----- ------------ --------------- ----- ------------ --------------- 7265 28 1.541656 1 Kr dyz 25 -0.845510 1 Kr dxy 7266 22 -0.348868 1 Kr dyz 19 0.191334 1 Kr dxy 7267 7268 Vector 28 Occ=0.000000D+00 E= 1.692895D+00 7269 MO Center= -9.1D-17, 5.2D-16, 4.2D-16, r^2= 1.7D+00 7270 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7271 ----- ------------ --------------- ----- ------------ --------------- 7272 5 4.022679 1 Kr s 24 -1.972348 1 Kr dxx 7273 27 -1.972348 1 Kr dyy 29 -1.972348 1 Kr dzz 7274 3 -0.929450 1 Kr s 4 -0.517247 1 Kr s 7275 2 -0.163131 1 Kr s 7276 7277 ----------------------- 7278 Performance information 7279 ----------------------- 7280 7281 Timer overhead = 2.00D-07 seconds/call 7282 7283 Nr. of calls CPU time (s) Wall time (s) GFlops 7284 --------------- ------------------- ------------------------------ ------------------- 7285Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 7286dft: 1-e 6 6 6 0.0 0.0 0.0 2.93E-4 2.96E-4 2.97E-4 4.96E-5 0.0 0.0 0.0 7287dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 7288dft: xc 6 6 6 0.64 0.64 0.64 0.64 0.64 0.64 0.11 0.0 0.0 0.0 7289dft:xcrho 54 60 66 4.80E-2 5.07E-2 5.40E-2 5.04E-2 5.14E-2 5.21E-2 7.89E-4 0.0 0.0 0.0 7290dft:tabcd 54 60 66 7.10E-2 7.17E-2 7.30E-2 7.01E-2 7.15E-2 7.40E-2 1.12E-3 0.0 0.0 0.0 7291dft:ebf 54 60 66 4.10E-2 4.45E-2 4.90E-2 4.20E-2 4.42E-2 4.63E-2 7.01E-4 0.0 0.0 0.0 7292dft:excf 54 60 66 7.00E-3 8.75E-3 1.20E-2 8.79E-3 9.33E-3 9.67E-3 1.47E-4 0.0 0.0 0.0 7293dft:diag 7 7 7 0.0 0.0 0.0 9.55E-4 9.56E-4 9.57E-4 1.37E-4 0.0 0.0 0.0 7294dft:vcoul 6 6 6 0.0 0.0 0.0 4.55E-5 4.75E-5 4.96E-5 8.27E-6 0.0 0.0 0.0 7295dft:bld12 6 6 6 1.00E-3 1.00E-3 1.00E-3 7.67E-4 7.67E-4 7.68E-4 1.28E-4 0.0 0.0 0.0 7296dft:diis 6 6 6 3.00E-3 3.00E-3 3.00E-3 2.55E-3 2.55E-3 2.55E-3 4.25E-4 0.0 0.0 0.0 7297dft:fockb 6 6 6 0.64 0.64 0.64 0.64 0.64 0.64 0.11 0.0 0.0 0.0 7298dft:dgemm 49 49 49 2.00E-3 2.75E-3 3.00E-3 1.92E-3 1.98E-3 2.00E-3 4.09E-5 0.0 0.0 0.0 7299dft:scfen 1 1 1 1.00E-3 2.50E-3 4.00E-3 4.53E-3 4.53E-3 4.53E-3 4.53E-3 0.0 0.0 0.0 7300dft:scf 1 1 1 0.77 0.78 0.78 0.79 0.79 0.79 0.79 0.0 0.0 0.0 7301dft:total 1 1 1 0.79 0.80 0.80 0.81 0.81 0.81 0.81 0.0 0.0 0.0 7302 7303 The average no. of pstat calls per process was 3.36D+02 7304 with a timing overhead of 6.72D-05s 7305 7306 7307 Task times cpu: 0.8s wall: 0.8s 7308 7309 7310 NWChem Input Module 7311 ------------------- 7312 7313 7314 7315 NWChem DFT Module 7316 ----------------- 7317 7318 7319 7320 7321 Summary of "ao basis" -> "ao basis" (cartesian) 7322 ------------------------------------------------------------------------------ 7323 Tag Description Shells Functions and Types 7324 ---------------- ------------------------------ ------ --------------------- 7325 Kr user specified 11 29 5s4p2d 7326 7327 7328 Caching 1-el integrals 7329 7330 General Information 7331 ------------------- 7332 SCF calculation type: DFT 7333 Wavefunction type: closed shell. 7334 No. of atoms : 1 7335 No. of electrons : 36 7336 Alpha electrons : 18 7337 Beta electrons : 18 7338 Charge : 0 7339 Spin multiplicity: 1 7340 Use of symmetry is: off; symmetry adaption is: off 7341 Maximum number of iterations: 30 7342 AO basis - number of functions: 29 7343 number of shells: 11 7344 Convergence on energy requested: 1.00D-06 7345 Convergence on density requested: 1.00D-05 7346 Convergence on gradient requested: 5.00D-04 7347 7348 XC Information 7349 -------------- 7350 Slater Exchange Functional 1.000 local 7351 VWN V Correlation Functional 1.000 local 7352 7353 Grid Information 7354 ---------------- 7355 Grid used for XC integration: medium 7356 Radial quadrature: Mura-Knowles 7357 Angular quadrature: Lebedev. 7358 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 7359 --- ---------- --------- --------- --------- 7360 Kr 1.15 112 5.0 590 7361 Grid pruning is: on 7362 Number of quadrature shells: 112 7363 Spatial weights used: Erf1 7364 7365 Convergence Information 7366 ----------------------- 7367 Convergence aids based upon iterative change in 7368 total energy or number of iterations. 7369 Levelshifting, if invoked, occurs when the 7370 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 7371 DIIS, if invoked, will attempt to extrapolate 7372 using up to (NFOCK): 10 stored Fock matrices. 7373 7374 Damping( 0%) Levelshifting(0.5) DIIS 7375 --------------- ------------------- --------------- 7376 dE on: start ASAP start 7377 dE off: 2 iters 30 iters 30 iters 7378 7379 7380 Screening Tolerance Information 7381 ------------------------------- 7382 Density screening/tol_rho: 1.00D-10 7383 AO Gaussian exp screening on grid/accAOfunc: 14 7384 CD Gaussian exp screening on grid/accCDfunc: 20 7385 XC Gaussian exp screening on grid/accXCfunc: 20 7386 Schwarz screening/accCoul: 1.00D-08 7387 7388 ================================== 7389 === Current Density Functional === 7390 ================================== 7391 7392 0.40150000 Hartree-Fock Exchange 7393 1.00000000 SOGGA11-X Exchange (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) 7394 7395 Superposition of Atomic Density Guess 7396 ------------------------------------- 7397 7398 Sum of atomic energies: -2751.43658543 7399 7400 Non-variational initial energy 7401 ------------------------------ 7402 7403 Total energy = -2751.436585 7404 1-e energy = -3827.731820 7405 2-e energy = 1076.295235 7406 HOMO = -0.525439 7407 LUMO = 0.441898 7408 7409 Time after variat. SCF: 9.9 7410 Time prior to 1st pass: 9.9 7411 7412 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 7413 Record size in doubles = 12289 No. of grid_pts per rec = 3070 7414 Max. records in memory = 7 Max. recs in file = 253312716 7415 7416 7417 Memory utilization after 1st SCF pass: 7418 Heap Space remaining (MW): 13.02 13016800 7419 Stack Space remaining (MW): 13.11 13106953 7420 7421 convergence iter energy DeltaE RMS-Dens Diis-err time 7422 ---------------- ----- ----------------- --------- --------- --------- ------ 7423 d= 0,ls=0.0,diis 1 -2749.5156781789 -2.75D+03 7.80D-03 7.71D-01 10.0 7424 d= 0,ls=0.0,diis 2 -2749.5192541272 -3.58D-03 2.29D-03 1.95D-03 10.1 7425 d= 0,ls=0.0,diis 3 -2749.5193808318 -1.27D-04 9.06D-04 3.81D-04 10.3 7426 d= 0,ls=0.0,diis 4 -2749.5194294226 -4.86D-05 7.51D-05 2.55D-06 10.4 7427 d= 0,ls=0.0,diis 5 -2749.5194297709 -3.48D-07 3.54D-06 2.68D-09 10.5 7428 7429 7430 Total DFT energy = -2749.519429770851 7431 One electron energy = -3826.756283860310 7432 Coulomb energy = 1168.855296950859 7433 Exchange-Corr. energy = -91.618442861400 7434 Nuclear repulsion energy = 0.000000000000 7435 7436 Numeric. integr. density = 35.999999985555 7437 7438 Total iterative time = 0.6s 7439 7440 7441 7442 DFT Final Molecular Orbital Analysis 7443 ------------------------------------ 7444 7445 Vector 8 Occ=2.000000D+00 E=-7.605551D+00 7446 MO Center= -1.1D-16, -1.2D-16, -2.4D-17, r^2= 9.7D-02 7447 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7448 ----- ------------ --------------- ----- ------------ --------------- 7449 11 0.763666 1 Kr pz 10 0.651364 1 Kr py 7450 9 0.427173 1 Kr px 8 -0.315294 1 Kr pz 7451 7 -0.268928 1 Kr py 6 -0.176366 1 Kr px 7452 7453 Vector 9 Occ=2.000000D+00 E=-7.605551D+00 7454 MO Center= 1.4D-16, -2.0D-17, -4.9D-16, r^2= 9.7D-02 7455 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7456 ----- ------------ --------------- ----- ------------ --------------- 7457 10 0.803001 1 Kr py 11 -0.733253 1 Kr pz 7458 7 -0.331534 1 Kr py 8 0.302737 1 Kr pz 7459 7460 Vector 10 Occ=2.000000D+00 E=-3.376793D+00 7461 MO Center= 4.9D-17, 1.5D-17, -8.1D-17, r^2= 1.1D-01 7462 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7463 ----- ------------ --------------- ----- ------------ --------------- 7464 20 1.048529 1 Kr dxz 22 -0.874784 1 Kr dyz 7465 19 -0.644031 1 Kr dxy 18 -0.464578 1 Kr dxx 7466 21 0.329127 1 Kr dyy 7467 7468 Vector 11 Occ=2.000000D+00 E=-3.376793D+00 7469 MO Center= 1.5D-16, 7.2D-17, -5.9D-17, r^2= 1.1D-01 7470 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7471 ----- ------------ --------------- ----- ------------ --------------- 7472 20 1.160558 1 Kr dxz 19 0.811873 1 Kr dxy 7473 22 0.528188 1 Kr dyz 23 -0.475052 1 Kr dzz 7474 18 0.262043 1 Kr dxx 21 0.213009 1 Kr dyy 7475 7476 Vector 12 Occ=2.000000D+00 E=-3.376793D+00 7477 MO Center= 1.5D-16, 3.8D-17, 1.3D-16, r^2= 1.1D-01 7478 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7479 ----- ------------ --------------- ----- ------------ --------------- 7480 23 0.844755 1 Kr dzz 22 0.609388 1 Kr dyz 7481 19 0.523545 1 Kr dxy 18 -0.490468 1 Kr dxx 7482 20 0.399516 1 Kr dxz 21 -0.354287 1 Kr dyy 7483 7484 Vector 13 Occ=2.000000D+00 E=-3.376793D+00 7485 MO Center= -1.4D-16, -9.3D-18, 4.6D-17, r^2= 1.1D-01 7486 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7487 ----- ------------ --------------- ----- ------------ --------------- 7488 19 1.155394 1 Kr dxy 22 -0.646583 1 Kr dyz 7489 20 -0.535284 1 Kr dxz 21 0.504032 1 Kr dyy 7490 18 -0.453738 1 Kr dxx 7491 7492 Vector 14 Occ=2.000000D+00 E=-3.376793D+00 7493 MO Center= -4.7D-17, 1.9D-16, 9.1D-17, r^2= 1.1D-01 7494 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7495 ----- ------------ --------------- ----- ------------ --------------- 7496 22 1.063387 1 Kr dyz 21 0.674451 1 Kr dyy 7497 19 -0.530563 1 Kr dxy 18 -0.507160 1 Kr dxx 7498 20 -0.268315 1 Kr dxz 23 -0.167291 1 Kr dzz 7499 7500 Vector 15 Occ=2.000000D+00 E=-9.330564D-01 7501 MO Center= -1.1D-15, -3.1D-16, 2.0D-15, r^2= 8.3D-01 7502 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7503 ----- ------------ --------------- ----- ------------ --------------- 7504 4 0.662977 1 Kr s 3 0.486256 1 Kr s 7505 5 -0.471683 1 Kr s 2 0.171611 1 Kr s 7506 7507 Vector 16 Occ=2.000000D+00 E=-3.950454D-01 7508 MO Center= -5.4D-16, 4.8D-16, -3.0D-15, r^2= 1.3D+00 7509 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7510 ----- ------------ --------------- ----- ------------ --------------- 7511 14 0.837969 1 Kr pz 11 0.392253 1 Kr pz 7512 17 0.275142 1 Kr pz 13 -0.229298 1 Kr py 7513 7514 Vector 17 Occ=2.000000D+00 E=-3.950454D-01 7515 MO Center= -2.9D-16, -1.5D-17, 4.9D-16, r^2= 1.3D+00 7516 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7517 ----- ------------ --------------- ----- ------------ --------------- 7518 13 0.792004 1 Kr py 10 0.370737 1 Kr py 7519 12 -0.281831 1 Kr px 16 0.260050 1 Kr py 7520 14 0.219394 1 Kr pz 7521 7522 Vector 18 Occ=2.000000D+00 E=-3.950454D-01 7523 MO Center= 4.8D-16, 2.5D-16, 5.1D-16, r^2= 1.3D+00 7524 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7525 ----- ------------ --------------- ----- ------------ --------------- 7526 12 0.821791 1 Kr px 9 0.384681 1 Kr px 7527 13 0.273833 1 Kr py 15 0.269830 1 Kr px 7528 7529 Vector 19 Occ=0.000000D+00 E= 3.328764D-01 7530 MO Center= -4.5D-14, -3.5D-13, 1.6D-13, r^2= 3.6D+00 7531 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7532 ----- ------------ --------------- ----- ------------ --------------- 7533 16 1.143805 1 Kr py 13 -1.007626 1 Kr py 7534 17 -0.527635 1 Kr pz 14 0.464816 1 Kr pz 7535 10 -0.332476 1 Kr py 11 0.153371 1 Kr pz 7536 7537 Vector 20 Occ=0.000000D+00 E= 3.328764D-01 7538 MO Center= -1.5D-13, -6.6D-15, -5.5D-14, r^2= 3.6D+00 7539 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7540 ----- ------------ --------------- ----- ------------ --------------- 7541 15 1.188318 1 Kr px 12 -1.046839 1 Kr px 7542 17 0.439653 1 Kr pz 14 -0.387309 1 Kr pz 7543 9 -0.345415 1 Kr px 7544 7545 Vector 21 Occ=0.000000D+00 E= 3.328764D-01 7546 MO Center= -6.8D-14, 9.0D-14, 1.8D-13, r^2= 3.6D+00 7547 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7548 ----- ------------ --------------- ----- ------------ --------------- 7549 17 1.065980 1 Kr pz 14 -0.939067 1 Kr pz 7550 16 0.545072 1 Kr py 13 -0.480177 1 Kr py 7551 15 -0.417839 1 Kr px 12 0.368092 1 Kr px 7552 11 -0.309854 1 Kr pz 10 -0.158439 1 Kr py 7553 7554 Vector 22 Occ=0.000000D+00 E= 3.350706D-01 7555 MO Center= 2.6D-13, 2.7D-13, -2.8D-13, r^2= 2.8D+00 7556 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7557 ----- ------------ --------------- ----- ------------ --------------- 7558 5 3.621514 1 Kr s 4 1.893267 1 Kr s 7559 24 -0.746324 1 Kr dxx 27 -0.746324 1 Kr dyy 7560 29 -0.746324 1 Kr dzz 3 -0.317903 1 Kr s 7561 2 0.189252 1 Kr s 7562 7563 Vector 23 Occ=0.000000D+00 E= 5.849143D-01 7564 MO Center= 2.9D-16, 3.0D-16, -1.3D-15, r^2= 1.2D+00 7565 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7566 ----- ------------ --------------- ----- ------------ --------------- 7567 27 0.849244 1 Kr dyy 29 -0.776321 1 Kr dzz 7568 28 0.581082 1 Kr dyz 26 0.342611 1 Kr dxz 7569 21 -0.188820 1 Kr dyy 23 0.172606 1 Kr dzz 7570 7571 Vector 24 Occ=0.000000D+00 E= 5.849143D-01 7572 MO Center= -4.2D-16, 4.2D-17, -2.4D-16, r^2= 1.2D+00 7573 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7574 ----- ------------ --------------- ----- ------------ --------------- 7575 26 1.726833 1 Kr dxz 20 -0.383941 1 Kr dxz 7576 28 -0.220940 1 Kr dyz 29 0.150312 1 Kr dzz 7577 7578 Vector 25 Occ=0.000000D+00 E= 5.849143D-01 7579 MO Center= 4.4D-16, 1.4D-16, -4.0D-16, r^2= 1.2D+00 7580 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7581 ----- ------------ --------------- ----- ------------ --------------- 7582 24 1.006207 1 Kr dxx 29 -0.516559 1 Kr dzz 7583 27 -0.489648 1 Kr dyy 28 0.268938 1 Kr dyz 7584 18 -0.223718 1 Kr dxx 7585 7586 Vector 26 Occ=0.000000D+00 E= 5.849143D-01 7587 MO Center= 1.7D-16, -4.3D-16, -1.9D-16, r^2= 1.2D+00 7588 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7589 ----- ------------ --------------- ----- ------------ --------------- 7590 25 1.537200 1 Kr dxy 28 -0.782688 1 Kr dyz 7591 19 -0.341779 1 Kr dxy 29 -0.201248 1 Kr dzz 7592 22 0.174022 1 Kr dyz 27 0.152401 1 Kr dyy 7593 7594 Vector 27 Occ=0.000000D+00 E= 5.849143D-01 7595 MO Center= -4.2D-16, 6.2D-17, -6.9D-16, r^2= 1.2D+00 7596 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7597 ----- ------------ --------------- ----- ------------ --------------- 7598 28 1.429913 1 Kr dyz 25 0.863586 1 Kr dxy 7599 29 0.325701 1 Kr dzz 22 -0.317924 1 Kr dyz 7600 19 -0.192008 1 Kr dxy 27 -0.190453 1 Kr dyy 7601 7602 Vector 28 Occ=0.000000D+00 E= 1.881193D+00 7603 MO Center= 4.0D-17, 7.7D-17, 2.1D-16, r^2= 1.7D+00 7604 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7605 ----- ------------ --------------- ----- ------------ --------------- 7606 5 3.963018 1 Kr s 24 -1.958469 1 Kr dxx 7607 27 -1.958469 1 Kr dyy 29 -1.958469 1 Kr dzz 7608 3 -0.935629 1 Kr s 4 -0.554933 1 Kr s 7609 2 -0.164742 1 Kr s 7610 7611 ----------------------- 7612 Performance information 7613 ----------------------- 7614 7615 Timer overhead = 3.00D-07 seconds/call 7616 7617 Nr. of calls CPU time (s) Wall time (s) GFlops 7618 --------------- ------------------- ------------------------------ ------------------- 7619Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 7620dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.55E-4 2.57E-4 2.59E-4 5.18E-5 0.0 0.0 0.0 7621dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 7622dft: xc 5 5 5 0.62 0.62 0.62 0.62 0.62 0.62 0.12 0.0 0.0 0.0 7623dft:xcrho 40 50 65 4.20E-2 4.32E-2 4.40E-2 4.17E-2 4.29E-2 4.40E-2 6.77E-4 0.0 0.0 0.0 7624dft:tabcd 40 50 65 5.40E-2 5.92E-2 6.20E-2 5.74E-2 5.92E-2 6.18E-2 9.51E-4 0.0 0.0 0.0 7625dft:ebf 40 50 65 3.30E-2 3.55E-2 3.70E-2 3.48E-2 3.66E-2 3.87E-2 5.95E-4 0.0 0.0 0.0 7626dft:excf 40 50 65 5.00E-3 7.25E-3 9.00E-3 7.32E-3 7.78E-3 8.09E-3 1.25E-4 0.0 0.0 0.0 7627dft:diag 6 6 6 0.0 0.0 0.0 8.21E-4 8.22E-4 8.23E-4 1.37E-4 0.0 0.0 0.0 7628dft:vcoul 5 5 5 0.0 0.0 0.0 3.81E-5 3.98E-5 4.12E-5 8.25E-6 0.0 0.0 0.0 7629dft:bld12 5 5 5 9.99E-4 1.00E-3 1.00E-3 6.37E-4 6.38E-4 6.39E-4 1.28E-4 0.0 0.0 0.0 7630dft:diis 5 5 5 3.00E-3 4.00E-3 5.00E-3 2.15E-3 2.15E-3 2.15E-3 4.30E-4 0.0 0.0 0.0 7631dft:fockb 5 5 5 0.62 0.62 0.62 0.62 0.62 0.62 0.12 0.0 0.0 0.0 7632dft:dgemm 41 41 41 1.00E-3 2.50E-3 3.00E-3 1.62E-3 1.66E-3 1.68E-3 4.10E-5 0.0 0.0 0.0 7633dft:scfen 1 1 1 3.00E-3 3.25E-3 4.00E-3 4.53E-3 4.53E-3 4.53E-3 4.53E-3 0.0 0.0 0.0 7634dft:scf 1 1 1 0.75 0.75 0.76 0.76 0.76 0.76 0.76 0.0 0.0 0.0 7635dft:total 1 1 1 0.77 0.77 0.78 0.78 0.78 0.78 0.78 0.0 0.0 0.0 7636 7637 The average no. of pstat calls per process was 2.81D+02 7638 with a timing overhead of 8.43D-05s 7639 7640 7641 Task times cpu: 0.8s wall: 0.8s 7642 7643 7644 NWChem Input Module 7645 ------------------- 7646 7647 7648 7649 NWChem DFT Module 7650 ----------------- 7651 7652 7653 7654 7655 Summary of "ao basis" -> "ao basis" (cartesian) 7656 ------------------------------------------------------------------------------ 7657 Tag Description Shells Functions and Types 7658 ---------------- ------------------------------ ------ --------------------- 7659 Kr user specified 11 29 5s4p2d 7660 7661 7662 Caching 1-el integrals 7663 7664 General Information 7665 ------------------- 7666 SCF calculation type: DFT 7667 Wavefunction type: closed shell. 7668 No. of atoms : 1 7669 No. of electrons : 36 7670 Alpha electrons : 18 7671 Beta electrons : 18 7672 Charge : 0 7673 Spin multiplicity: 1 7674 Use of symmetry is: off; symmetry adaption is: off 7675 Maximum number of iterations: 30 7676 AO basis - number of functions: 29 7677 number of shells: 11 7678 Convergence on energy requested: 1.00D-06 7679 Convergence on density requested: 1.00D-05 7680 Convergence on gradient requested: 5.00D-04 7681 7682 XC Information 7683 -------------- 7684 Slater Exchange Functional 1.000 local 7685 VWN V Correlation Functional 1.000 local 7686 7687 Grid Information 7688 ---------------- 7689 Grid used for XC integration: medium 7690 Radial quadrature: Mura-Knowles 7691 Angular quadrature: Lebedev. 7692 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 7693 --- ---------- --------- --------- --------- 7694 Kr 1.15 112 5.0 590 7695 Grid pruning is: on 7696 Number of quadrature shells: 112 7697 Spatial weights used: Erf1 7698 7699 Convergence Information 7700 ----------------------- 7701 Convergence aids based upon iterative change in 7702 total energy or number of iterations. 7703 Levelshifting, if invoked, occurs when the 7704 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 7705 DIIS, if invoked, will attempt to extrapolate 7706 using up to (NFOCK): 10 stored Fock matrices. 7707 7708 Damping( 0%) Levelshifting(0.5) DIIS 7709 --------------- ------------------- --------------- 7710 dE on: start ASAP start 7711 dE off: 2 iters 30 iters 30 iters 7712 7713 7714 Screening Tolerance Information 7715 ------------------------------- 7716 Density screening/tol_rho: 1.00D-10 7717 AO Gaussian exp screening on grid/accAOfunc: 14 7718 CD Gaussian exp screening on grid/accCDfunc: 20 7719 XC Gaussian exp screening on grid/accXCfunc: 20 7720 Schwarz screening/accCoul: 1.00D-08 7721 7722 ================================== 7723 === Current Density Functional === 7724 ================================== 7725 7726 1.00000000 revPBE Exchange (Y Zhang, W Yang, Phys.Rev.Lett. 80, 890 (1998) doi:10.1103/PhysRevLett.80.890) 7727 7728 Superposition of Atomic Density Guess 7729 ------------------------------------- 7730 7731 Sum of atomic energies: -2751.43658543 7732 7733 Non-variational initial energy 7734 ------------------------------ 7735 7736 Total energy = -2751.436585 7737 1-e energy = -3827.731820 7738 2-e energy = 1076.295235 7739 HOMO = -0.525439 7740 LUMO = 0.441898 7741 7742 Time after variat. SCF: 10.7 7743 Time prior to 1st pass: 10.7 7744 7745 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 7746 Record size in doubles = 12289 No. of grid_pts per rec = 3070 7747 Max. records in memory = 7 Max. recs in file = 253312716 7748 7749 7750 Memory utilization after 1st SCF pass: 7751 Heap Space remaining (MW): 13.02 13016800 7752 Stack Space remaining (MW): 13.11 13106953 7753 7754 convergence iter energy DeltaE RMS-Dens Diis-err time 7755 ---------------- ----- ----------------- --------- --------- --------- ------ 7756 d= 0,ls=0.0,diis 1 -2751.2478856043 -2.75D+03 9.87D-03 6.41D-01 10.8 7757 d= 0,ls=0.0,diis 2 -2751.2533793433 -5.49D-03 4.00D-03 4.96D-03 10.9 7758 d= 0,ls=0.0,diis 3 -2751.2535284398 -1.49D-04 2.16D-03 1.76D-03 11.0 7759 d= 0,ls=0.0,diis 4 -2751.2537608054 -2.32D-04 2.99D-04 3.24D-05 11.1 7760 d= 0,ls=0.0,diis 5 -2751.2537664662 -5.66D-06 1.19D-06 4.43D-10 11.2 7761 d= 0,ls=0.0,diis 6 -2751.2537664663 -8.91D-11 2.69D-09 3.18D-15 11.3 7762 7763 7764 Total DFT energy = -2751.253766466290 7765 One electron energy = -3826.597468533705 7766 Coulomb energy = 1168.683927473807 7767 Exchange-Corr. energy = -93.340225406391 7768 Nuclear repulsion energy = 0.000000000000 7769 7770 Numeric. integr. density = 35.999999985711 7771 7772 Total iterative time = 0.6s 7773 7774 7775 7776 DFT Final Molecular Orbital Analysis 7777 ------------------------------------ 7778 7779 Vector 8 Occ=2.000000D+00 E=-7.094390D+00 7780 MO Center= -5.1D-17, 4.6D-17, 2.2D-16, r^2= 9.8D-02 7781 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7782 ----- ------------ --------------- ----- ------------ --------------- 7783 10 0.788730 1 Kr py 11 0.557856 1 Kr pz 7784 9 -0.504685 1 Kr px 7 -0.325253 1 Kr py 7785 8 -0.230046 1 Kr pz 6 0.208120 1 Kr px 7786 7787 Vector 9 Occ=2.000000D+00 E=-7.094390D+00 7788 MO Center= -1.0D-16, 4.0D-18, -3.3D-16, r^2= 9.8D-02 7789 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7790 ----- ------------ --------------- ----- ------------ --------------- 7791 10 0.750942 1 Kr py 9 0.576211 1 Kr px 7792 11 -0.540436 1 Kr pz 7 -0.309670 1 Kr py 7793 6 -0.237615 1 Kr px 8 0.222863 1 Kr pz 7794 7795 Vector 10 Occ=2.000000D+00 E=-3.046841D+00 7796 MO Center= 7.4D-17, 2.0D-18, -1.6D-16, r^2= 1.1D-01 7797 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7798 ----- ------------ --------------- ----- ------------ --------------- 7799 20 1.705075 1 Kr dxz 7800 7801 Vector 11 Occ=2.000000D+00 E=-3.046841D+00 7802 MO Center= 4.5D-17, -3.6D-17, -6.5D-17, r^2= 1.1D-01 7803 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7804 ----- ------------ --------------- ----- ------------ --------------- 7805 22 1.633870 1 Kr dyz 18 0.296290 1 Kr dxx 7806 20 0.164732 1 Kr dxz 23 -0.151532 1 Kr dzz 7807 7808 Vector 12 Occ=2.000000D+00 E=-3.046841D+00 7809 MO Center= -1.2D-16, -3.6D-17, -1.7D-17, r^2= 1.1D-01 7810 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7811 ----- ------------ --------------- ----- ------------ --------------- 7812 18 0.894092 1 Kr dxx 21 -0.705400 1 Kr dyy 7813 22 -0.500500 1 Kr dyz 23 -0.188692 1 Kr dzz 7814 19 0.165445 1 Kr dxy 7815 7816 Vector 13 Occ=2.000000D+00 E=-3.046841D+00 7817 MO Center= -5.6D-17, -9.2D-18, -1.6D-18, r^2= 1.1D-01 7818 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7819 ----- ------------ --------------- ----- ------------ --------------- 7820 19 1.637940 1 Kr dxy 23 0.297535 1 Kr dzz 7821 18 -0.166292 1 Kr dxx 7822 7823 Vector 14 Occ=2.000000D+00 E=-3.046841D+00 7824 MO Center= 4.7D-17, 1.0D-16, 3.3D-17, r^2= 1.1D-01 7825 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7826 ----- ------------ --------------- ----- ------------ --------------- 7827 23 0.913702 1 Kr dzz 21 -0.670334 1 Kr dyy 7828 19 -0.497982 1 Kr dxy 18 -0.243368 1 Kr dxx 7829 22 0.152611 1 Kr dyz 7830 7831 Vector 15 Occ=2.000000D+00 E=-7.751329D-01 7832 MO Center= 2.2D-16, 4.3D-16, -4.4D-16, r^2= 8.2D-01 7833 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7834 ----- ------------ --------------- ----- ------------ --------------- 7835 4 0.675194 1 Kr s 3 0.481805 1 Kr s 7836 5 -0.453654 1 Kr s 2 0.174532 1 Kr s 7837 7838 Vector 16 Occ=2.000000D+00 E=-3.021400D-01 7839 MO Center= 7.6D-16, -3.2D-16, 7.5D-16, r^2= 1.3D+00 7840 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7841 ----- ------------ --------------- ----- ------------ --------------- 7842 12 0.722201 1 Kr px 13 0.427532 1 Kr py 7843 9 0.339077 1 Kr px 15 0.235476 1 Kr px 7844 14 0.229868 1 Kr pz 10 0.200728 1 Kr py 7845 7846 Vector 17 Occ=2.000000D+00 E=-3.021400D-01 7847 MO Center= -2.4D-17, 8.1D-17, 3.9D-16, r^2= 1.3D+00 7848 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7849 ----- ------------ --------------- ----- ------------ --------------- 7850 14 0.837691 1 Kr pz 11 0.393300 1 Kr pz 7851 17 0.273132 1 Kr pz 12 -0.170338 1 Kr px 7852 13 -0.162655 1 Kr py 7853 7854 Vector 18 Occ=2.000000D+00 E=-3.021400D-01 7855 MO Center= 2.3D-16, 8.9D-16, -1.3D-16, r^2= 1.3D+00 7856 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7857 ----- ------------ --------------- ----- ------------ --------------- 7858 13 0.740242 1 Kr py 12 -0.454542 1 Kr px 7859 10 0.347547 1 Kr py 16 0.241358 1 Kr py 7860 9 -0.213409 1 Kr px 7861 7862 Vector 19 Occ=0.000000D+00 E= 2.865120D-01 7863 MO Center= 1.1D-14, 3.0D-15, 1.2D-14, r^2= 3.6D+00 7864 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7865 ----- ------------ --------------- ----- ------------ --------------- 7866 17 0.929404 1 Kr pz 14 -0.817752 1 Kr pz 7867 15 0.801919 1 Kr px 12 -0.705582 1 Kr px 7868 16 0.319414 1 Kr py 13 -0.281042 1 Kr py 7869 11 -0.270521 1 Kr pz 9 -0.233414 1 Kr px 7870 7871 Vector 20 Occ=0.000000D+00 E= 2.865120D-01 7872 MO Center= -1.8D-14, -8.8D-15, 1.9D-14, r^2= 3.6D+00 7873 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7874 ----- ------------ --------------- ----- ------------ --------------- 7875 17 -0.860938 1 Kr pz 15 0.827280 1 Kr px 7876 14 0.757511 1 Kr pz 12 -0.727896 1 Kr px 7877 16 0.428119 1 Kr py 13 -0.376688 1 Kr py 7878 11 0.250592 1 Kr pz 9 -0.240795 1 Kr px 7879 7880 Vector 21 Occ=0.000000D+00 E= 2.865120D-01 7881 MO Center= -4.4D-14, 9.6D-14, 5.0D-15, r^2= 3.6D+00 7882 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7883 ----- ------------ --------------- ----- ------------ --------------- 7884 16 1.150469 1 Kr py 13 -1.012260 1 Kr py 7885 15 -0.530496 1 Kr px 12 0.466766 1 Kr px 7886 10 -0.334866 1 Kr py 9 0.154411 1 Kr px 7887 7888 Vector 22 Occ=0.000000D+00 E= 2.989411D-01 7889 MO Center= 5.2D-14, -9.1D-14, -3.3D-14, r^2= 2.8D+00 7890 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7891 ----- ------------ --------------- ----- ------------ --------------- 7892 5 3.527029 1 Kr s 4 1.904360 1 Kr s 7893 24 -0.698343 1 Kr dxx 27 -0.698343 1 Kr dyy 7894 29 -0.698343 1 Kr dzz 3 -0.305675 1 Kr s 7895 2 0.193966 1 Kr s 7896 7897 Vector 23 Occ=0.000000D+00 E= 4.981594D-01 7898 MO Center= 2.3D-16, -6.3D-16, 7.5D-17, r^2= 1.2D+00 7899 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7900 ----- ------------ --------------- ----- ------------ --------------- 7901 25 1.735417 1 Kr dxy 19 -0.390374 1 Kr dxy 7902 26 -0.210269 1 Kr dxz 28 0.203538 1 Kr dyz 7903 7904 Vector 24 Occ=0.000000D+00 E= 4.981594D-01 7905 MO Center= -2.0D-15, 3.6D-16, 1.6D-16, r^2= 1.2D+00 7906 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7907 ----- ------------ --------------- ----- ------------ --------------- 7908 27 0.937523 1 Kr dyy 24 -0.799108 1 Kr dxx 7909 21 -0.210892 1 Kr dyy 18 0.179756 1 Kr dxx 7910 7911 Vector 25 Occ=0.000000D+00 E= 4.981594D-01 7912 MO Center= 8.6D-16, 1.9D-16, -1.9D-16, r^2= 1.2D+00 7913 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7914 ----- ------------ --------------- ----- ------------ --------------- 7915 29 0.965049 1 Kr dzz 24 -0.579121 1 Kr dxx 7916 27 -0.385928 1 Kr dyy 28 -0.381335 1 Kr dyz 7917 26 0.370554 1 Kr dxz 23 -0.217084 1 Kr dzz 7918 7919 Vector 26 Occ=0.000000D+00 E= 4.981594D-01 7920 MO Center= -1.8D-15, -5.4D-16, -3.0D-15, r^2= 1.2D+00 7921 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7922 ----- ------------ --------------- ----- ------------ --------------- 7923 26 1.581119 1 Kr dxz 28 -0.542258 1 Kr dyz 7924 20 -0.355666 1 Kr dxz 29 -0.262619 1 Kr dzz 7925 25 0.257442 1 Kr dxy 24 0.241310 1 Kr dxx 7926 7927 Vector 27 Occ=0.000000D+00 E= 4.981594D-01 7928 MO Center= 8.7D-17, 1.0D-16, -3.0D-16, r^2= 1.2D+00 7929 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7930 ----- ------------ --------------- ----- ------------ --------------- 7931 28 1.623081 1 Kr dyz 26 0.643159 1 Kr dxz 7932 22 -0.365105 1 Kr dyz 7933 7934 Vector 28 Occ=0.000000D+00 E= 1.763420D+00 7935 MO Center= 1.2D-16, -3.0D-16, -1.3D-16, r^2= 1.7D+00 7936 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7937 ----- ------------ --------------- ----- ------------ --------------- 7938 5 4.047723 1 Kr s 24 -1.975388 1 Kr dxx 7939 27 -1.975388 1 Kr dyy 29 -1.975388 1 Kr dzz 7940 3 -0.946987 1 Kr s 4 -0.508668 1 Kr s 7941 2 -0.160654 1 Kr s 7942 7943 ----------------------- 7944 Performance information 7945 ----------------------- 7946 7947 Timer overhead = 3.00D-07 seconds/call 7948 7949 Nr. of calls CPU time (s) Wall time (s) GFlops 7950 --------------- ------------------- ------------------------------ ------------------- 7951Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 7952dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 3.06E-4 3.07E-4 3.09E-4 5.15E-5 0.0 0.0 0.0 7953dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 7954dft: xc 6 6 6 0.64 0.64 0.64 0.64 0.64 0.64 0.11 0.0 0.0 0.0 7955dft:xcrho 54 60 72 4.70E-2 5.10E-2 5.50E-2 4.88E-2 5.13E-2 5.48E-2 7.61E-4 0.0 0.0 0.0 7956dft:tabcd 54 60 72 6.80E-2 7.07E-2 7.40E-2 7.05E-2 7.14E-2 7.29E-2 1.01E-3 0.0 0.0 0.0 7957dft:ebf 54 60 72 4.40E-2 4.55E-2 4.70E-2 4.16E-2 4.40E-2 4.64E-2 6.44E-4 0.0 0.0 0.0 7958dft:excf 54 60 72 5.00E-3 8.25E-3 1.00E-2 8.41E-3 8.86E-3 9.44E-3 1.31E-4 0.0 0.0 0.0 7959dft:diag 7 7 7 1.00E-3 1.00E-3 1.00E-3 9.70E-4 9.71E-4 9.73E-4 1.39E-4 0.0 0.0 0.0 7960dft:vcoul 6 6 6 0.0 0.0 0.0 4.60E-5 4.70E-5 4.89E-5 8.15E-6 0.0 0.0 0.0 7961dft:bld12 6 6 6 1.00E-3 1.00E-3 1.00E-3 7.64E-4 7.66E-4 7.67E-4 1.28E-4 0.0 0.0 0.0 7962dft:diis 6 6 6 1.00E-3 1.75E-3 2.00E-3 2.54E-3 2.54E-3 2.55E-3 4.24E-4 0.0 0.0 0.0 7963dft:fockb 6 6 6 0.64 0.64 0.64 0.65 0.65 0.65 0.11 0.0 0.0 0.0 7964dft:dgemm 49 49 49 2.00E-3 2.00E-3 2.00E-3 1.91E-3 1.97E-3 2.00E-3 4.08E-5 0.0 0.0 0.0 7965dft:scfen 1 1 1 1.00E-3 2.00E-3 3.00E-3 4.48E-3 4.48E-3 4.48E-3 4.48E-3 0.0 0.0 0.0 7966dft:scf 1 1 1 0.77 0.78 0.78 0.79 0.79 0.79 0.79 0.0 0.0 0.0 7967dft:total 1 1 1 0.79 0.80 0.80 0.81 0.81 0.81 0.81 0.0 0.0 0.0 7968 7969 The average no. of pstat calls per process was 3.36D+02 7970 with a timing overhead of 1.01D-04s 7971 7972 7973 Task times cpu: 0.8s wall: 0.8s 7974 7975 7976 NWChem Input Module 7977 ------------------- 7978 7979 7980 7981 NWChem DFT Module 7982 ----------------- 7983 7984 7985 7986 7987 Summary of "ao basis" -> "ao basis" (cartesian) 7988 ------------------------------------------------------------------------------ 7989 Tag Description Shells Functions and Types 7990 ---------------- ------------------------------ ------ --------------------- 7991 Kr user specified 11 29 5s4p2d 7992 7993 7994 Caching 1-el integrals 7995 7996 General Information 7997 ------------------- 7998 SCF calculation type: DFT 7999 Wavefunction type: closed shell. 8000 No. of atoms : 1 8001 No. of electrons : 36 8002 Alpha electrons : 18 8003 Beta electrons : 18 8004 Charge : 0 8005 Spin multiplicity: 1 8006 Use of symmetry is: off; symmetry adaption is: off 8007 Maximum number of iterations: 30 8008 AO basis - number of functions: 29 8009 number of shells: 11 8010 Convergence on energy requested: 1.00D-06 8011 Convergence on density requested: 1.00D-05 8012 Convergence on gradient requested: 5.00D-04 8013 8014 XC Information 8015 -------------- 8016 Slater Exchange Functional 1.000 local 8017 VWN V Correlation Functional 1.000 local 8018 8019 Grid Information 8020 ---------------- 8021 Grid used for XC integration: medium 8022 Radial quadrature: Mura-Knowles 8023 Angular quadrature: Lebedev. 8024 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 8025 --- ---------- --------- --------- --------- 8026 Kr 1.15 112 5.0 590 8027 Grid pruning is: on 8028 Number of quadrature shells: 112 8029 Spatial weights used: Erf1 8030 8031 Convergence Information 8032 ----------------------- 8033 Convergence aids based upon iterative change in 8034 total energy or number of iterations. 8035 Levelshifting, if invoked, occurs when the 8036 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 8037 DIIS, if invoked, will attempt to extrapolate 8038 using up to (NFOCK): 10 stored Fock matrices. 8039 8040 Damping( 0%) Levelshifting(0.5) DIIS 8041 --------------- ------------------- --------------- 8042 dE on: start ASAP start 8043 dE off: 2 iters 30 iters 30 iters 8044 8045 8046 Screening Tolerance Information 8047 ------------------------------- 8048 Density screening/tol_rho: 1.00D-10 8049 AO Gaussian exp screening on grid/accAOfunc: 14 8050 CD Gaussian exp screening on grid/accCDfunc: 20 8051 XC Gaussian exp screening on grid/accXCfunc: 20 8052 Schwarz screening/accCoul: 1.00D-08 8053 8054 ================================== 8055 === Current Density Functional === 8056 ================================== 8057 8058 1.00000000 RPBE Exchange (B Hammer, LB Hanssen, JK Norskov, Phys.Rev.B 59, 7413 (1999) doi:10.1103/PhysRevB.59.7413) 8059 8060 Superposition of Atomic Density Guess 8061 ------------------------------------- 8062 8063 Sum of atomic energies: -2751.43658543 8064 8065 Non-variational initial energy 8066 ------------------------------ 8067 8068 Total energy = -2751.436585 8069 1-e energy = -3827.731820 8070 2-e energy = 1076.295235 8071 HOMO = -0.525439 8072 LUMO = 0.441898 8073 8074 Time after variat. SCF: 11.5 8075 Time prior to 1st pass: 11.5 8076 8077 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 8078 Record size in doubles = 12289 No. of grid_pts per rec = 3070 8079 Max. records in memory = 7 Max. recs in file = 253312716 8080 8081 8082 Memory utilization after 1st SCF pass: 8083 Heap Space remaining (MW): 13.02 13016800 8084 Stack Space remaining (MW): 13.11 13106953 8085 8086 convergence iter energy DeltaE RMS-Dens Diis-err time 8087 ---------------- ----- ----------------- --------- --------- --------- ------ 8088 d= 0,ls=0.0,diis 1 -2751.3124883507 -2.75D+03 1.01D-02 6.04D-01 11.6 8089 d= 0,ls=0.0,diis 2 -2751.3178379521 -5.35D-03 4.41D-03 5.44D-03 11.7 8090 d= 0,ls=0.0,diis 3 -2751.3179991191 -1.61D-04 2.36D-03 2.11D-03 11.8 8091 d= 0,ls=0.0,diis 4 -2751.3182854860 -2.86D-04 2.98D-04 3.17D-05 11.9 8092 d= 0,ls=0.0,diis 5 -2751.3182911051 -5.62D-06 1.16D-06 4.58D-10 12.0 8093 d= 0,ls=0.0,diis 6 -2751.3182911051 -8.28D-11 5.48D-09 1.04D-14 12.1 8094 8095 8096 Total DFT energy = -2751.318291105147 8097 One electron energy = -3826.560542431195 8098 Coulomb energy = 1168.646142987684 8099 Exchange-Corr. energy = -93.403891661636 8100 Nuclear repulsion energy = 0.000000000000 8101 8102 Numeric. integr. density = 35.999999985628 8103 8104 Total iterative time = 0.6s 8105 8106 8107 8108 DFT Final Molecular Orbital Analysis 8109 ------------------------------------ 8110 8111 Vector 8 Occ=2.000000D+00 E=-7.095721D+00 8112 MO Center= -1.3D-17, 4.7D-17, -1.7D-16, r^2= 9.7D-02 8113 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8114 ----- ------------ --------------- ----- ------------ --------------- 8115 9 0.840653 1 Kr px 10 0.653624 1 Kr py 8116 6 -0.346661 1 Kr px 7 -0.269535 1 Kr py 8117 11 -0.232820 1 Kr pz 8118 8119 Vector 9 Occ=2.000000D+00 E=-7.095721D+00 8120 MO Center= -1.9D-16, 1.2D-17, -3.5D-16, r^2= 9.7D-02 8121 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8122 ----- ------------ --------------- ----- ------------ --------------- 8123 11 1.057451 1 Kr pz 8 -0.436062 1 Kr pz 8124 9 0.261297 1 Kr px 8125 8126 Vector 10 Occ=2.000000D+00 E=-3.047471D+00 8127 MO Center= -5.4D-17, 9.1D-17, -4.2D-19, r^2= 1.1D-01 8128 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8129 ----- ------------ --------------- ----- ------------ --------------- 8130 19 1.715675 1 Kr dxy 8131 8132 Vector 11 Occ=2.000000D+00 E=-3.047471D+00 8133 MO Center= -3.0D-19, -1.1D-17, 4.9D-17, r^2= 1.1D-01 8134 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8135 ----- ------------ --------------- ----- ------------ --------------- 8136 22 1.657815 1 Kr dyz 20 0.453988 1 Kr dxz 8137 8138 Vector 12 Occ=2.000000D+00 E=-3.047471D+00 8139 MO Center= 7.7D-18, -2.7D-18, 7.7D-17, r^2= 1.1D-01 8140 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8141 ----- ------------ --------------- ----- ------------ --------------- 8142 20 1.654590 1 Kr dxz 22 -0.447371 1 Kr dyz 8143 8144 Vector 13 Occ=2.000000D+00 E=-3.047471D+00 8145 MO Center= 1.4D-16, -8.0D-18, 2.9D-16, r^2= 1.1D-01 8146 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8147 ----- ------------ --------------- ----- ------------ --------------- 8148 23 0.931935 1 Kr dzz 18 -0.750156 1 Kr dxx 8149 21 -0.181779 1 Kr dyy 8150 8151 Vector 14 Occ=2.000000D+00 E=-3.047471D+00 8152 MO Center= -3.0D-17, 9.8D-17, 9.1D-17, r^2= 1.1D-01 8153 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8154 ----- ------------ --------------- ----- ------------ --------------- 8155 21 0.975487 1 Kr dyy 18 -0.640238 1 Kr dxx 8156 23 -0.335249 1 Kr dzz 8157 8158 Vector 15 Occ=2.000000D+00 E=-7.752790D-01 8159 MO Center= -4.1D-16, 2.7D-16, 2.0D-16, r^2= 8.2D-01 8160 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8161 ----- ------------ --------------- ----- ------------ --------------- 8162 4 0.675676 1 Kr s 3 0.480784 1 Kr s 8163 5 -0.451449 1 Kr s 2 0.174532 1 Kr s 8164 8165 Vector 16 Occ=2.000000D+00 E=-3.023557D-01 8166 MO Center= -1.6D-15, -1.7D-15, -1.2D-15, r^2= 1.3D+00 8167 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8168 ----- ------------ --------------- ----- ------------ --------------- 8169 12 0.681943 1 Kr px 13 0.405628 1 Kr py 8170 14 0.355467 1 Kr pz 9 0.320186 1 Kr px 8171 15 0.223182 1 Kr px 10 0.190451 1 Kr py 8172 11 0.166899 1 Kr pz 8173 8174 Vector 17 Occ=2.000000D+00 E=-3.023557D-01 8175 MO Center= -2.9D-16, 1.4D-16, -1.3D-16, r^2= 1.3D+00 8176 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8177 ----- ------------ --------------- ----- ------------ --------------- 8178 14 0.644828 1 Kr pz 12 -0.507279 1 Kr px 8179 11 0.302760 1 Kr pz 13 0.287752 1 Kr py 8180 9 -0.238178 1 Kr px 17 0.211035 1 Kr pz 8181 15 -0.166019 1 Kr px 8182 8183 Vector 18 Occ=2.000000D+00 E=-3.023557D-01 8184 MO Center= 2.6D-15, 1.2D-15, -2.5D-15, r^2= 1.3D+00 8185 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8186 ----- ------------ --------------- ----- ------------ --------------- 8187 13 0.713163 1 Kr py 14 -0.462360 1 Kr pz 8188 10 0.334845 1 Kr py 16 0.233399 1 Kr py 8189 11 -0.217088 1 Kr pz 12 -0.183190 1 Kr px 8190 17 -0.151318 1 Kr pz 8191 8192 Vector 19 Occ=0.000000D+00 E= 2.833392D-01 8193 MO Center= 7.3D-14, 3.2D-14, 7.1D-15, r^2= 3.6D+00 8194 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8195 ----- ------------ --------------- ----- ------------ --------------- 8196 15 1.158618 1 Kr px 12 -1.020094 1 Kr px 8197 16 0.503554 1 Kr py 13 -0.443350 1 Kr py 8198 9 -0.337466 1 Kr px 8199 8200 Vector 20 Occ=0.000000D+00 E= 2.833392D-01 8201 MO Center= -1.1D-14, 2.6D-14, 1.4D-15, r^2= 3.6D+00 8202 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8203 ----- ------------ --------------- ----- ------------ --------------- 8204 16 1.159997 1 Kr py 13 -1.021309 1 Kr py 8205 15 -0.509574 1 Kr px 12 0.448649 1 Kr px 8206 10 -0.337868 1 Kr py 8207 8208 Vector 21 Occ=0.000000D+00 E= 2.833392D-01 8209 MO Center= -2.1D-15, -2.6D-15, 3.4D-14, r^2= 3.6D+00 8210 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8211 ----- ------------ --------------- ----- ------------ --------------- 8212 17 1.262061 1 Kr pz 14 -1.111170 1 Kr pz 8213 11 -0.367595 1 Kr pz 8214 8215 Vector 22 Occ=0.000000D+00 E= 2.994794D-01 8216 MO Center= -5.9D-14, -5.4D-14, -4.2D-14, r^2= 2.8D+00 8217 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8218 ----- ------------ --------------- ----- ------------ --------------- 8219 5 3.532028 1 Kr s 4 1.903426 1 Kr s 8220 24 -0.700743 1 Kr dxx 27 -0.700743 1 Kr dyy 8221 29 -0.700743 1 Kr dzz 3 -0.306408 1 Kr s 8222 2 0.193618 1 Kr s 8223 8224 Vector 23 Occ=0.000000D+00 E= 4.978254D-01 8225 MO Center= -1.1D-15, 9.1D-16, -3.9D-16, r^2= 1.2D+00 8226 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8227 ----- ------------ --------------- ----- ------------ --------------- 8228 25 1.384854 1 Kr dxy 28 0.824203 1 Kr dyz 8229 26 -0.617360 1 Kr dxz 19 -0.311418 1 Kr dxy 8230 29 0.197707 1 Kr dzz 22 -0.185342 1 Kr dyz 8231 24 -0.169654 1 Kr dxx 8232 8233 Vector 24 Occ=0.000000D+00 E= 4.978254D-01 8234 MO Center= -7.1D-16, -2.4D-15, -4.5D-16, r^2= 1.2D+00 8235 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8236 ----- ------------ --------------- ----- ------------ --------------- 8237 27 0.893496 1 Kr dyy 25 0.527115 1 Kr dxy 8238 24 -0.475177 1 Kr dxx 26 0.469216 1 Kr dxz 8239 28 -0.468325 1 Kr dyz 29 -0.418319 1 Kr dzz 8240 21 -0.200924 1 Kr dyy 8241 8242 Vector 25 Occ=0.000000D+00 E= 4.978254D-01 8243 MO Center= -1.9D-16, 8.7D-17, 4.1D-16, r^2= 1.2D+00 8244 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8245 ----- ------------ --------------- ----- ------------ --------------- 8246 28 1.313011 1 Kr dyz 26 1.023602 1 Kr dxz 8247 25 -0.412433 1 Kr dxy 22 -0.295262 1 Kr dyz 8248 24 -0.240603 1 Kr dxx 20 -0.230182 1 Kr dxz 8249 8250 Vector 26 Occ=0.000000D+00 E= 4.978254D-01 8251 MO Center= 1.0D-15, 8.1D-16, 4.4D-15, r^2= 1.2D+00 8252 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8253 ----- ------------ --------------- ----- ------------ --------------- 8254 26 1.091353 1 Kr dxz 25 0.695543 1 Kr dxy 8255 28 -0.667942 1 Kr dyz 29 0.531604 1 Kr dzz 8256 27 -0.457369 1 Kr dyy 20 -0.245417 1 Kr dxz 8257 19 -0.156410 1 Kr dxy 22 0.150203 1 Kr dyz 8258 8259 Vector 27 Occ=0.000000D+00 E= 4.978254D-01 8260 MO Center= 6.2D-16, 4.5D-16, -8.3D-16, r^2= 1.2D+00 8261 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8262 ----- ------------ --------------- ----- ------------ --------------- 8263 24 0.848852 1 Kr dxx 29 -0.726766 1 Kr dzz 8264 26 0.524851 1 Kr dxz 25 0.515779 1 Kr dxy 8265 28 0.216318 1 Kr dyz 18 -0.190885 1 Kr dxx 8266 23 0.163431 1 Kr dzz 8267 8268 Vector 28 Occ=0.000000D+00 E= 1.762021D+00 8269 MO Center= -2.7D-16, -1.3D-16, -1.3D-16, r^2= 1.7D+00 8270 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8271 ----- ------------ --------------- ----- ------------ --------------- 8272 5 4.043824 1 Kr s 24 -1.974646 1 Kr dxx 8273 27 -1.974646 1 Kr dyy 29 -1.974646 1 Kr dzz 8274 3 -0.945965 1 Kr s 4 -0.511314 1 Kr s 8275 2 -0.160971 1 Kr s 8276 8277 ----------------------- 8278 Performance information 8279 ----------------------- 8280 8281 Timer overhead = 2.00D-07 seconds/call 8282 8283 Nr. of calls CPU time (s) Wall time (s) GFlops 8284 --------------- ------------------- ------------------------------ ------------------- 8285Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 8286dft: 1-e 6 6 6 0.0 0.0 0.0 2.98E-4 3.00E-4 3.02E-4 5.03E-5 0.0 0.0 0.0 8287dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 8288dft: xc 6 6 6 0.64 0.64 0.64 0.65 0.65 0.65 0.11 0.0 0.0 0.0 8289dft:xcrho 48 60 72 4.90E-2 5.10E-2 5.20E-2 5.01E-2 5.16E-2 5.22E-2 7.24E-4 0.0 0.0 0.0 8290dft:tabcd 48 60 72 6.80E-2 6.97E-2 7.10E-2 6.95E-2 7.16E-2 7.45E-2 1.03E-3 0.0 0.0 0.0 8291dft:ebf 48 60 72 4.10E-2 4.40E-2 4.80E-2 4.16E-2 4.42E-2 4.68E-2 6.50E-4 0.0 0.0 0.0 8292dft:excf 48 60 72 8.00E-3 1.00E-2 1.10E-2 8.95E-3 9.55E-3 9.94E-3 1.38E-4 0.0 0.0 0.0 8293dft:diag 7 7 7 1.00E-3 1.00E-3 1.00E-3 9.66E-4 9.67E-4 9.68E-4 1.38E-4 0.0 0.0 0.0 8294dft:vcoul 6 6 6 0.0 0.0 0.0 4.55E-5 4.76E-5 5.05E-5 8.42E-6 0.0 0.0 0.0 8295dft:bld12 6 6 6 0.0 7.50E-4 1.00E-3 7.58E-4 7.58E-4 7.60E-4 1.27E-4 0.0 0.0 0.0 8296dft:diis 6 6 6 2.00E-3 2.75E-3 3.00E-3 2.55E-3 2.55E-3 2.55E-3 4.26E-4 0.0 0.0 0.0 8297dft:fockb 6 6 6 0.64 0.64 0.65 0.65 0.65 0.65 0.11 0.0 0.0 0.0 8298dft:dgemm 49 49 49 1.00E-3 1.50E-3 2.00E-3 1.92E-3 1.97E-3 2.00E-3 4.07E-5 0.0 0.0 0.0 8299dft:scfen 1 1 1 1.00E-3 2.50E-3 4.00E-3 4.51E-3 4.51E-3 4.51E-3 4.51E-3 0.0 0.0 0.0 8300dft:scf 1 1 1 0.78 0.78 0.78 0.79 0.79 0.79 0.79 0.0 0.0 0.0 8301dft:total 1 1 1 0.79 0.80 0.80 0.81 0.81 0.81 0.81 0.0 0.0 0.0 8302 8303 The average no. of pstat calls per process was 3.36D+02 8304 with a timing overhead of 6.72D-05s 8305 8306 8307 Task times cpu: 0.8s wall: 0.8s 8308 8309 8310 NWChem Input Module 8311 ------------------- 8312 8313 8314 8315 NWChem DFT Module 8316 ----------------- 8317 8318 8319 8320 8321 Summary of "ao basis" -> "ao basis" (cartesian) 8322 ------------------------------------------------------------------------------ 8323 Tag Description Shells Functions and Types 8324 ---------------- ------------------------------ ------ --------------------- 8325 Kr user specified 11 29 5s4p2d 8326 8327 8328 Caching 1-el integrals 8329 8330 General Information 8331 ------------------- 8332 SCF calculation type: DFT 8333 Wavefunction type: closed shell. 8334 No. of atoms : 1 8335 No. of electrons : 36 8336 Alpha electrons : 18 8337 Beta electrons : 18 8338 Charge : 0 8339 Spin multiplicity: 1 8340 Use of symmetry is: off; symmetry adaption is: off 8341 Maximum number of iterations: 30 8342 AO basis - number of functions: 29 8343 number of shells: 11 8344 Convergence on energy requested: 1.00D-06 8345 Convergence on density requested: 1.00D-05 8346 Convergence on gradient requested: 5.00D-04 8347 8348 XC Information 8349 -------------- 8350 Slater Exchange Functional 1.000 local 8351 VWN V Correlation Functional 1.000 local 8352 8353 Grid Information 8354 ---------------- 8355 Grid used for XC integration: medium 8356 Radial quadrature: Mura-Knowles 8357 Angular quadrature: Lebedev. 8358 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 8359 --- ---------- --------- --------- --------- 8360 Kr 1.15 112 5.0 590 8361 Grid pruning is: on 8362 Number of quadrature shells: 112 8363 Spatial weights used: Erf1 8364 8365 Convergence Information 8366 ----------------------- 8367 Convergence aids based upon iterative change in 8368 total energy or number of iterations. 8369 Levelshifting, if invoked, occurs when the 8370 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 8371 DIIS, if invoked, will attempt to extrapolate 8372 using up to (NFOCK): 10 stored Fock matrices. 8373 8374 Damping( 0%) Levelshifting(0.5) DIIS 8375 --------------- ------------------- --------------- 8376 dE on: start ASAP start 8377 dE off: 2 iters 30 iters 30 iters 8378 8379 8380 Screening Tolerance Information 8381 ------------------------------- 8382 Density screening/tol_rho: 1.00D-10 8383 AO Gaussian exp screening on grid/accAOfunc: 14 8384 CD Gaussian exp screening on grid/accCDfunc: 20 8385 XC Gaussian exp screening on grid/accXCfunc: 20 8386 Schwarz screening/accCoul: 1.00D-08 8387 8388 ================================== 8389 === Current Density Functional === 8390 ================================== 8391 8392 1.00000000 PKZB Exchange (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) 8393 8394 Superposition of Atomic Density Guess 8395 ------------------------------------- 8396 8397 Sum of atomic energies: -2751.43658543 8398 8399 Non-variational initial energy 8400 ------------------------------ 8401 8402 Total energy = -2751.436585 8403 1-e energy = -3827.731820 8404 2-e energy = 1076.295235 8405 HOMO = -0.525439 8406 LUMO = 0.441898 8407 8408 Time after variat. SCF: 12.3 8409 Time prior to 1st pass: 12.3 8410 8411 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 8412 Record size in doubles = 12289 No. of grid_pts per rec = 3070 8413 Max. records in memory = 7 Max. recs in file = 253312716 8414 8415 8416 Memory utilization after 1st SCF pass: 8417 Heap Space remaining (MW): 13.02 13016800 8418 Stack Space remaining (MW): 13.11 13106953 8419 8420 convergence iter energy DeltaE RMS-Dens Diis-err time 8421 ---------------- ----- ----------------- --------- --------- --------- ------ 8422 d= 0,ls=0.0,diis 1 -2749.9443195628 -2.75D+03 8.91D-03 6.74D-01 12.4 8423 d= 0,ls=0.0,diis 2 -2749.9492643847 -4.94D-03 3.57D-03 4.85D-03 12.5 8424 d= 0,ls=0.0,diis 3 -2749.9494314149 -1.67D-04 1.88D-03 1.37D-03 12.6 8425 d= 0,ls=0.0,diis 4 -2749.9496048973 -1.73D-04 2.82D-04 2.97D-05 12.8 8426 d= 0,ls=0.0,diis 5 -2749.9496100056 -5.11D-06 4.64D-07 9.57D-11 12.9 8427 d= 0,ls=0.0,diis 6 -2749.9496100056 -1.18D-11 5.12D-09 9.81D-15 13.0 8428 8429 8430 Total DFT energy = -2749.949610005593 8431 One electron energy = -3826.599400888478 8432 Coulomb energy = 1168.684892465253 8433 Exchange-Corr. energy = -92.035101582368 8434 Nuclear repulsion energy = 0.000000000000 8435 8436 Numeric. integr. density = 35.999999986059 8437 8438 Total iterative time = 0.7s 8439 8440 8441 8442 DFT Final Molecular Orbital Analysis 8443 ------------------------------------ 8444 8445 Vector 8 Occ=2.000000D+00 E=-7.094049D+00 8446 MO Center= 2.2D-16, -9.0D-17, 8.8D-17, r^2= 9.7D-02 8447 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8448 ----- ------------ --------------- ----- ------------ --------------- 8449 9 1.060180 1 Kr px 6 -0.437391 1 Kr px 8450 11 -0.242688 1 Kr pz 8451 8452 Vector 9 Occ=2.000000D+00 E=-7.094049D+00 8453 MO Center= 1.3D-16, 3.2D-17, -2.7D-17, r^2= 9.7D-02 8454 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8455 ----- ------------ --------------- ----- ------------ --------------- 8456 11 0.999316 1 Kr pz 8 -0.412281 1 Kr pz 8457 10 0.354284 1 Kr py 9 0.252779 1 Kr px 8458 8459 Vector 10 Occ=2.000000D+00 E=-3.036777D+00 8460 MO Center= -4.0D-17, 5.9D-17, -2.6D-17, r^2= 1.1D-01 8461 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8462 ----- ------------ --------------- ----- ------------ --------------- 8463 19 1.261748 1 Kr dxy 20 -0.976257 1 Kr dxz 8464 22 -0.526853 1 Kr dyz 23 0.211189 1 Kr dzz 8465 8466 Vector 11 Occ=2.000000D+00 E=-3.036777D+00 8467 MO Center= -4.0D-17, -1.1D-17, 1.4D-17, r^2= 1.1D-01 8468 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8469 ----- ------------ --------------- ----- ------------ --------------- 8470 18 0.784270 1 Kr dxx 23 -0.739059 1 Kr dzz 8471 22 0.599166 1 Kr dyz 19 0.399464 1 Kr dxy 8472 20 -0.339179 1 Kr dxz 8473 8474 Vector 12 Occ=2.000000D+00 E=-3.036777D+00 8475 MO Center= -1.2D-16, 1.1D-17, 3.0D-17, r^2= 1.1D-01 8476 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8477 ----- ------------ --------------- ----- ------------ --------------- 8478 22 -1.081798 1 Kr dyz 20 1.075605 1 Kr dxz 8479 19 0.549581 1 Kr dxy 23 -0.329221 1 Kr dzz 8480 18 0.202899 1 Kr dxx 8481 8482 Vector 13 Occ=2.000000D+00 E=-3.036777D+00 8483 MO Center= -6.4D-17, 4.2D-17, 1.8D-17, r^2= 1.1D-01 8484 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8485 ----- ------------ --------------- ----- ------------ --------------- 8486 22 1.070165 1 Kr dyz 19 0.952119 1 Kr dxy 8487 20 0.818222 1 Kr dxz 18 -0.259433 1 Kr dxx 8488 23 0.226009 1 Kr dzz 8489 8490 Vector 14 Occ=2.000000D+00 E=-3.036777D+00 8491 MO Center= -2.3D-18, -3.5D-17, 4.2D-17, r^2= 1.1D-01 8492 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8493 ----- ------------ --------------- ----- ------------ --------------- 8494 21 0.980846 1 Kr dyy 18 -0.494551 1 Kr dxx 8495 23 -0.486295 1 Kr dzz 20 -0.256406 1 Kr dxz 8496 8497 Vector 15 Occ=2.000000D+00 E=-7.755936D-01 8498 MO Center= 1.9D-16, 3.7D-16, -1.1D-16, r^2= 8.3D-01 8499 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8500 ----- ------------ --------------- ----- ------------ --------------- 8501 4 0.666763 1 Kr s 3 0.478760 1 Kr s 8502 5 -0.449161 1 Kr s 2 0.172999 1 Kr s 8503 8504 Vector 16 Occ=2.000000D+00 E=-3.012297D-01 8505 MO Center= 1.6D-15, -1.3D-15, 2.3D-16, r^2= 1.3D+00 8506 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8507 ----- ------------ --------------- ----- ------------ --------------- 8508 14 0.807577 1 Kr pz 11 0.378758 1 Kr pz 8509 12 0.306427 1 Kr px 17 0.259173 1 Kr pz 8510 8511 Vector 17 Occ=2.000000D+00 E=-3.012297D-01 8512 MO Center= 2.0D-16, -5.0D-16, -3.7D-16, r^2= 1.3D+00 8513 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8514 ----- ------------ --------------- ----- ------------ --------------- 8515 12 0.816615 1 Kr px 9 0.382997 1 Kr px 8516 14 -0.295182 1 Kr pz 15 0.262073 1 Kr px 8517 8518 Vector 18 Occ=2.000000D+00 E=-3.012297D-01 8519 MO Center= 2.2D-16, 1.3D-16, -2.1D-16, r^2= 1.3D+00 8520 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8521 ----- ------------ --------------- ----- ------------ --------------- 8522 13 0.858802 1 Kr py 10 0.402783 1 Kr py 8523 16 0.275612 1 Kr py 14 -0.152370 1 Kr pz 8524 8525 Vector 19 Occ=0.000000D+00 E= 3.063757D-01 8526 MO Center= -1.3D-14, -1.4D-15, -6.8D-15, r^2= 3.6D+00 8527 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8528 ----- ------------ --------------- ----- ------------ --------------- 8529 15 1.107126 1 Kr px 12 -0.971444 1 Kr px 8530 17 0.611183 1 Kr pz 14 -0.536281 1 Kr pz 8531 9 -0.321023 1 Kr px 11 -0.177219 1 Kr pz 8532 8533 Vector 20 Occ=0.000000D+00 E= 3.063757D-01 8534 MO Center= 4.1D-15, 1.1D-15, -7.3D-15, r^2= 3.6D+00 8535 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8536 ----- ------------ --------------- ----- ------------ --------------- 8537 17 1.111932 1 Kr pz 14 -0.975662 1 Kr pz 8538 15 -0.604752 1 Kr px 12 0.530638 1 Kr px 8539 11 -0.322417 1 Kr pz 9 0.175354 1 Kr px 8540 8541 Vector 21 Occ=0.000000D+00 E= 3.063757D-01 8542 MO Center= 4.9D-16, -4.5D-15, 6.5D-17, r^2= 3.6D+00 8543 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8544 ----- ------------ --------------- ----- ------------ --------------- 8545 16 1.261165 1 Kr py 13 -1.106606 1 Kr py 8546 10 -0.365688 1 Kr py 8547 8548 Vector 22 Occ=0.000000D+00 E= 3.232008D-01 8549 MO Center= 7.7D-15, 4.6D-15, 1.4D-14, r^2= 2.7D+00 8550 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8551 ----- ------------ --------------- ----- ------------ --------------- 8552 5 3.508481 1 Kr s 4 1.908148 1 Kr s 8553 24 -0.690135 1 Kr dxx 27 -0.690135 1 Kr dyy 8554 29 -0.690135 1 Kr dzz 3 -0.297746 1 Kr s 8555 2 0.194765 1 Kr s 8556 8557 Vector 23 Occ=0.000000D+00 E= 5.065976D-01 8558 MO Center= -1.6D-16, 1.4D-15, 7.7D-16, r^2= 1.2D+00 8559 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8560 ----- ------------ --------------- ----- ------------ --------------- 8561 28 1.601630 1 Kr dyz 22 -0.360922 1 Kr dyz 8562 29 0.351113 1 Kr dzz 24 -0.348320 1 Kr dxx 8563 25 0.246778 1 Kr dxy 8564 8565 Vector 24 Occ=0.000000D+00 E= 5.065976D-01 8566 MO Center= -9.7D-16, -4.5D-17, 6.3D-17, r^2= 1.2D+00 8567 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8568 ----- ------------ --------------- ----- ------------ --------------- 8569 26 1.725610 1 Kr dxz 20 -0.388860 1 Kr dxz 8570 27 -0.208916 1 Kr dyy 8571 8572 Vector 25 Occ=0.000000D+00 E= 5.065976D-01 8573 MO Center= -1.6D-17, 3.2D-17, -8.2D-18, r^2= 1.2D+00 8574 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8575 ----- ------------ --------------- ----- ------------ --------------- 8576 24 0.828197 1 Kr dxx 27 -0.792376 1 Kr dyy 8577 25 0.560924 1 Kr dxy 26 -0.295431 1 Kr dxz 8578 28 0.288906 1 Kr dyz 18 -0.186631 1 Kr dxx 8579 21 0.178559 1 Kr dyy 8580 8581 Vector 26 Occ=0.000000D+00 E= 5.065976D-01 8582 MO Center= -6.4D-16, -9.2D-16, 1.2D-15, r^2= 1.2D+00 8583 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8584 ----- ------------ --------------- ----- ------------ --------------- 8585 25 1.247368 1 Kr dxy 29 -0.653259 1 Kr dzz 8586 27 0.555922 1 Kr dyy 19 -0.281090 1 Kr dxy 8587 26 0.224247 1 Kr dxz 8588 8589 Vector 27 Occ=0.000000D+00 E= 5.065976D-01 8590 MO Center= -1.2D-16, 8.8D-16, -2.1D-15, r^2= 1.2D+00 8591 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8592 ----- ------------ --------------- ----- ------------ --------------- 8593 25 1.086299 1 Kr dxy 29 0.693461 1 Kr dzz 8594 28 -0.669139 1 Kr dyz 24 -0.452767 1 Kr dxx 8595 19 -0.244793 1 Kr dxy 27 -0.240693 1 Kr dyy 8596 23 -0.156269 1 Kr dzz 22 0.150788 1 Kr dyz 8597 8598 Vector 28 Occ=0.000000D+00 E= 1.799785D+00 8599 MO Center= 9.4D-17, 1.6D-16, 2.9D-17, r^2= 1.7D+00 8600 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8601 ----- ------------ --------------- ----- ------------ --------------- 8602 5 4.063880 1 Kr s 24 -1.977814 1 Kr dxx 8603 27 -1.977814 1 Kr dyy 29 -1.977814 1 Kr dzz 8604 3 -0.954542 1 Kr s 4 -0.501961 1 Kr s 8605 2 -0.159693 1 Kr s 8606 8607 ----------------------- 8608 Performance information 8609 ----------------------- 8610 8611 Timer overhead = 2.00D-07 seconds/call 8612 8613 Nr. of calls CPU time (s) Wall time (s) GFlops 8614 --------------- ------------------- ------------------------------ ------------------- 8615Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 8616dft: 1-e 6 6 6 0.0 0.0 0.0 2.99E-4 3.00E-4 3.00E-4 5.00E-5 0.0 0.0 0.0 8617dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 8618dft: xc 6 6 6 0.72 0.72 0.72 0.72 0.72 0.72 0.12 0.0 0.0 0.0 8619dft:xcrho 48 60 66 0.12 0.12 0.12 0.11 0.12 0.12 1.83E-3 0.0 0.0 0.0 8620dft:tabcd 48 60 66 7.00E-2 7.55E-2 7.90E-2 7.26E-2 7.51E-2 7.74E-2 1.17E-3 0.0 0.0 0.0 8621dft:ebf 48 60 66 4.00E-2 4.30E-2 4.60E-2 4.15E-2 4.39E-2 4.65E-2 7.04E-4 0.0 0.0 0.0 8622dft:excf 48 60 66 1.10E-2 1.42E-2 1.60E-2 1.31E-2 1.36E-2 1.48E-2 2.24E-4 0.0 0.0 0.0 8623dft:diag 7 7 7 0.0 7.50E-4 1.00E-3 9.51E-4 9.53E-4 9.56E-4 1.37E-4 0.0 0.0 0.0 8624dft:vcoul 6 6 6 0.0 0.0 0.0 4.55E-5 4.71E-5 4.94E-5 8.23E-6 0.0 0.0 0.0 8625dft:bld12 6 6 6 0.0 0.0 0.0 7.62E-4 7.63E-4 7.65E-4 1.27E-4 0.0 0.0 0.0 8626dft:diis 6 6 6 9.99E-4 1.00E-3 1.00E-3 2.54E-3 2.54E-3 2.54E-3 4.24E-4 0.0 0.0 0.0 8627dft:fockb 6 6 6 0.72 0.72 0.72 0.72 0.72 0.72 0.12 0.0 0.0 0.0 8628dft:dgemm 49 49 49 1.00E-3 1.00E-3 1.00E-3 1.91E-3 1.96E-3 1.99E-3 4.05E-5 0.0 0.0 0.0 8629dft:scfen 1 1 1 2.00E-3 3.75E-3 5.00E-3 4.47E-3 4.47E-3 4.47E-3 4.47E-3 0.0 0.0 0.0 8630dft:scf 1 1 1 0.85 0.86 0.86 0.86 0.86 0.86 0.86 0.0 0.0 0.0 8631dft:total 1 1 1 0.87 0.88 0.88 0.89 0.89 0.89 0.89 0.0 0.0 0.0 8632 8633 The average no. of pstat calls per process was 3.36D+02 8634 with a timing overhead of 6.72D-05s 8635 8636 8637 Task times cpu: 0.9s wall: 0.9s 8638 8639 8640 NWChem Input Module 8641 ------------------- 8642 8643 8644 8645 NWChem DFT Module 8646 ----------------- 8647 8648 8649 8650 8651 Summary of "ao basis" -> "ao basis" (cartesian) 8652 ------------------------------------------------------------------------------ 8653 Tag Description Shells Functions and Types 8654 ---------------- ------------------------------ ------ --------------------- 8655 Kr user specified 11 29 5s4p2d 8656 8657 8658 Caching 1-el integrals 8659 8660 General Information 8661 ------------------- 8662 SCF calculation type: DFT 8663 Wavefunction type: closed shell. 8664 No. of atoms : 1 8665 No. of electrons : 36 8666 Alpha electrons : 18 8667 Beta electrons : 18 8668 Charge : 0 8669 Spin multiplicity: 1 8670 Use of symmetry is: off; symmetry adaption is: off 8671 Maximum number of iterations: 30 8672 AO basis - number of functions: 29 8673 number of shells: 11 8674 Convergence on energy requested: 1.00D-06 8675 Convergence on density requested: 1.00D-05 8676 Convergence on gradient requested: 5.00D-04 8677 8678 XC Information 8679 -------------- 8680 Slater Exchange Functional 1.000 local 8681 VWN V Correlation Functional 1.000 local 8682 8683 Grid Information 8684 ---------------- 8685 Grid used for XC integration: medium 8686 Radial quadrature: Mura-Knowles 8687 Angular quadrature: Lebedev. 8688 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 8689 --- ---------- --------- --------- --------- 8690 Kr 1.15 112 5.0 590 8691 Grid pruning is: on 8692 Number of quadrature shells: 112 8693 Spatial weights used: Erf1 8694 8695 Convergence Information 8696 ----------------------- 8697 Convergence aids based upon iterative change in 8698 total energy or number of iterations. 8699 Levelshifting, if invoked, occurs when the 8700 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 8701 DIIS, if invoked, will attempt to extrapolate 8702 using up to (NFOCK): 10 stored Fock matrices. 8703 8704 Damping( 0%) Levelshifting(0.5) DIIS 8705 --------------- ------------------- --------------- 8706 dE on: start ASAP start 8707 dE off: 2 iters 30 iters 30 iters 8708 8709 8710 Screening Tolerance Information 8711 ------------------------------- 8712 Density screening/tol_rho: 1.00D-10 8713 AO Gaussian exp screening on grid/accAOfunc: 14 8714 CD Gaussian exp screening on grid/accCDfunc: 20 8715 XC Gaussian exp screening on grid/accXCfunc: 20 8716 Schwarz screening/accCoul: 1.00D-08 8717 8718 ================================== 8719 === Current Density Functional === 8720 ================================== 8721 8722 1.00000000 TPSS Exchange (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) 8723 8724 Superposition of Atomic Density Guess 8725 ------------------------------------- 8726 8727 Sum of atomic energies: -2751.43658543 8728 8729 Non-variational initial energy 8730 ------------------------------ 8731 8732 Total energy = -2751.436585 8733 1-e energy = -3827.731820 8734 2-e energy = 1076.295235 8735 HOMO = -0.525439 8736 LUMO = 0.441898 8737 8738 Time after variat. SCF: 13.1 8739 Time prior to 1st pass: 13.1 8740 8741 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 8742 Record size in doubles = 12289 No. of grid_pts per rec = 3070 8743 Max. records in memory = 7 Max. recs in file = 253312716 8744 8745 8746 Memory utilization after 1st SCF pass: 8747 Heap Space remaining (MW): 13.02 13016800 8748 Stack Space remaining (MW): 13.11 13106953 8749 8750 convergence iter energy DeltaE RMS-Dens Diis-err time 8751 ---------------- ----- ----------------- --------- --------- --------- ------ 8752 d= 0,ls=0.0,diis 1 -2751.3641031882 -2.75D+03 8.99D-03 2.67D-01 13.3 8753 d= 0,ls=0.0,diis 2 -2751.3693943600 -5.29D-03 3.66D-03 5.49D-03 13.4 8754 d= 0,ls=0.0,diis 3 -2751.3696271606 -2.33D-04 1.81D-03 1.22D-03 13.5 8755 d= 0,ls=0.0,diis 4 -2751.3697875655 -1.60D-04 2.62D-04 2.58D-05 13.6 8756 d= 0,ls=0.0,diis 5 -2751.3697919868 -4.42D-06 2.11D-07 4.44D-11 13.8 8757 d= 0,ls=0.0,diis 6 -2751.3697919868 -1.36D-12 1.73D-09 3.39D-15 13.9 8758 8759 8760 Total DFT energy = -2751.369791986791 8761 One electron energy = -3826.526810579810 8762 Coulomb energy = 1168.612706943438 8763 Exchange-Corr. energy = -93.455688350419 8764 Nuclear repulsion energy = 0.000000000000 8765 8766 Numeric. integr. density = 35.999999985935 8767 8768 Total iterative time = 0.7s 8769 8770 8771 8772 DFT Final Molecular Orbital Analysis 8773 ------------------------------------ 8774 8775 Vector 8 Occ=2.000000D+00 E=-7.129218D+00 8776 MO Center= 4.2D-16, 6.8D-17, -1.2D-16, r^2= 9.8D-02 8777 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8778 ----- ------------ --------------- ----- ------------ --------------- 8779 11 0.764672 1 Kr pz 10 0.639140 1 Kr py 8780 9 0.441126 1 Kr px 8 -0.315319 1 Kr pz 8781 7 -0.263555 1 Kr py 6 -0.181902 1 Kr px 8782 8783 Vector 9 Occ=2.000000D+00 E=-7.129218D+00 8784 MO Center= -6.9D-17, -1.3D-16, -9.1D-17, r^2= 9.8D-02 8785 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8786 ----- ------------ --------------- ----- ------------ --------------- 8787 10 0.786913 1 Kr py 9 -0.712557 1 Kr px 8788 7 -0.324491 1 Kr py 6 0.293829 1 Kr px 8789 11 -0.246668 1 Kr pz 8790 8791 Vector 10 Occ=2.000000D+00 E=-3.046541D+00 8792 MO Center= -2.6D-17, 7.2D-19, -6.6D-17, r^2= 1.1D-01 8793 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8794 ----- ------------ --------------- ----- ------------ --------------- 8795 22 1.453825 1 Kr dyz 19 0.725975 1 Kr dxy 8796 20 -0.391655 1 Kr dxz 21 -0.214671 1 Kr dyy 8797 18 0.189046 1 Kr dxx 8798 8799 Vector 11 Occ=2.000000D+00 E=-3.046541D+00 8800 MO Center= -8.6D-17, -2.4D-17, 6.6D-17, r^2= 1.1D-01 8801 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8802 ----- ------------ --------------- ----- ------------ --------------- 8803 20 1.651040 1 Kr dxz 22 0.478949 1 Kr dyz 8804 8805 Vector 12 Occ=2.000000D+00 E=-3.046541D+00 8806 MO Center= -1.2D-16, -1.1D-17, 7.4D-17, r^2= 1.1D-01 8807 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8808 ----- ------------ --------------- ----- ------------ --------------- 8809 19 1.550138 1 Kr dxy 22 -0.702934 1 Kr dyz 8810 20 0.247865 1 Kr dxz 8811 8812 Vector 13 Occ=2.000000D+00 E=-3.046541D+00 8813 MO Center= -1.9D-17, 1.7D-16, 3.3D-17, r^2= 1.1D-01 8814 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8815 ----- ------------ --------------- ----- ------------ --------------- 8816 18 0.852434 1 Kr dxx 21 -0.818517 1 Kr dyy 8817 22 -0.346464 1 Kr dyz 19 -0.159361 1 Kr dxy 8818 8819 Vector 14 Occ=2.000000D+00 E=-3.046541D+00 8820 MO Center= -7.0D-17, -4.4D-17, 1.7D-16, r^2= 1.1D-01 8821 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8822 ----- ------------ --------------- ----- ------------ --------------- 8823 23 0.992196 1 Kr dzz 21 -0.519501 1 Kr dyy 8824 18 -0.472695 1 Kr dxx 8825 8826 Vector 15 Occ=2.000000D+00 E=-7.896673D-01 8827 MO Center= -3.9D-16, 6.1D-16, -2.6D-16, r^2= 8.3D-01 8828 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8829 ----- ------------ --------------- ----- ------------ --------------- 8830 4 0.669558 1 Kr s 3 0.482339 1 Kr s 8831 5 -0.452589 1 Kr s 2 0.172998 1 Kr s 8832 8833 Vector 16 Occ=2.000000D+00 E=-3.095219D-01 8834 MO Center= 5.7D-17, 1.7D-16, -5.8D-16, r^2= 1.3D+00 8835 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8836 ----- ------------ --------------- ----- ------------ --------------- 8837 12 0.617029 1 Kr px 13 -0.445949 1 Kr py 8838 14 -0.425463 1 Kr pz 9 0.289653 1 Kr px 8839 10 -0.209342 1 Kr py 11 -0.199726 1 Kr pz 8840 15 0.199154 1 Kr px 8841 8842 Vector 17 Occ=2.000000D+00 E=-3.095219D-01 8843 MO Center= -6.4D-16, -7.7D-16, -2.6D-16, r^2= 1.3D+00 8844 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8845 ----- ------------ --------------- ----- ------------ --------------- 8846 13 0.631433 1 Kr py 12 0.576015 1 Kr px 8847 10 0.296414 1 Kr py 9 0.270400 1 Kr px 8848 16 0.203803 1 Kr py 15 0.185916 1 Kr px 8849 14 0.173532 1 Kr pz 8850 8851 Vector 18 Occ=2.000000D+00 E=-3.095219D-01 8852 MO Center= -1.0D-16, -3.5D-16, 6.3D-16, r^2= 1.3D+00 8853 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8854 ----- ------------ --------------- ----- ------------ --------------- 8855 14 0.741270 1 Kr pz 13 -0.403778 1 Kr py 8856 11 0.347976 1 Kr pz 17 0.239255 1 Kr pz 8857 12 0.219307 1 Kr px 10 -0.189546 1 Kr py 8858 8859 Vector 19 Occ=0.000000D+00 E= 2.956569D-01 8860 MO Center= 1.2D-14, 3.2D-14, 4.2D-16, r^2= 3.6D+00 8861 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8862 ----- ------------ --------------- ----- ------------ --------------- 8863 16 1.183767 1 Kr py 13 -1.039721 1 Kr py 8864 15 0.456529 1 Kr px 12 -0.400977 1 Kr px 8865 10 -0.343777 1 Kr py 8866 8867 Vector 20 Occ=0.000000D+00 E= 2.956569D-01 8868 MO Center= -6.4D-16, 6.9D-16, -4.0D-14, r^2= 3.6D+00 8869 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8870 ----- ------------ --------------- ----- ------------ --------------- 8871 17 1.268255 1 Kr pz 14 -1.113929 1 Kr pz 8872 11 -0.368314 1 Kr pz 8873 8874 Vector 21 Occ=0.000000D+00 E= 2.956569D-01 8875 MO Center= -3.8D-14, 1.5D-14, 1.3D-15, r^2= 3.6D+00 8876 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8877 ----- ------------ --------------- ----- ------------ --------------- 8878 15 1.183672 1 Kr px 12 -1.039638 1 Kr px 8879 16 -0.455874 1 Kr py 13 0.400401 1 Kr py 8880 9 -0.343750 1 Kr px 8881 8882 Vector 22 Occ=0.000000D+00 E= 3.075013D-01 8883 MO Center= 2.6D-14, -4.7D-14, 3.8D-14, r^2= 2.8D+00 8884 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8885 ----- ------------ --------------- ----- ------------ --------------- 8886 5 3.531491 1 Kr s 4 1.904493 1 Kr s 8887 24 -0.701081 1 Kr dxx 27 -0.701081 1 Kr dyy 8888 29 -0.701081 1 Kr dzz 3 -0.303567 1 Kr s 8889 2 0.193540 1 Kr s 8890 8891 Vector 23 Occ=0.000000D+00 E= 5.063842D-01 8892 MO Center= -5.1D-16, -1.5D-16, 1.8D-16, r^2= 1.2D+00 8893 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8894 ----- ------------ --------------- ----- ------------ --------------- 8895 24 0.991274 1 Kr dxx 27 -0.660974 1 Kr dyy 8896 29 -0.330300 1 Kr dzz 18 -0.224289 1 Kr dxx 8897 28 -0.205565 1 Kr dyz 8898 8899 Vector 24 Occ=0.000000D+00 E= 5.063842D-01 8900 MO Center= 4.3D-17, 2.6D-16, -2.0D-17, r^2= 1.2D+00 8901 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8902 ----- ------------ --------------- ----- ------------ --------------- 8903 28 1.646316 1 Kr dyz 22 -0.372500 1 Kr dyz 8904 25 0.325078 1 Kr dxy 29 -0.308530 1 Kr dzz 8905 27 0.157425 1 Kr dyy 24 0.151105 1 Kr dxx 8906 8907 Vector 25 Occ=0.000000D+00 E= 5.063842D-01 8908 MO Center= 2.7D-16, -2.2D-16, 4.3D-17, r^2= 1.2D+00 8909 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8910 ----- ------------ --------------- ----- ------------ --------------- 8911 25 1.534375 1 Kr dxy 26 -0.506265 1 Kr dxz 8912 28 -0.475262 1 Kr dyz 19 -0.347173 1 Kr dxy 8913 27 0.282623 1 Kr dyy 29 -0.240295 1 Kr dzz 8914 8915 Vector 26 Occ=0.000000D+00 E= 5.063842D-01 8916 MO Center= 3.5D-17, 7.3D-17, 2.4D-16, r^2= 1.2D+00 8917 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8918 ----- ------------ --------------- ----- ------------ --------------- 8919 26 1.666420 1 Kr dxz 25 0.385008 1 Kr dxy 8920 20 -0.377049 1 Kr dxz 29 -0.235909 1 Kr dzz 8921 27 0.179004 1 Kr dyy 8922 8923 Vector 27 Occ=0.000000D+00 E= 5.063842D-01 8924 MO Center= 2.5D-16, -1.9D-16, 6.9D-16, r^2= 1.2D+00 8925 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8926 ----- ------------ --------------- ----- ------------ --------------- 8927 29 0.848970 1 Kr dzz 25 0.703167 1 Kr dxy 8928 27 -0.681797 1 Kr dyy 28 0.358565 1 Kr dyz 8929 26 0.255346 1 Kr dxz 23 -0.192091 1 Kr dzz 8930 24 -0.167174 1 Kr dxx 19 -0.159101 1 Kr dxy 8931 21 0.154265 1 Kr dyy 8932 8933 Vector 28 Occ=0.000000D+00 E= 1.791582D+00 8934 MO Center= 1.8D-16, -3.7D-17, 1.9D-16, r^2= 1.7D+00 8935 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8936 ----- ------------ --------------- ----- ------------ --------------- 8937 5 4.045097 1 Kr s 24 -1.975089 1 Kr dxx 8938 27 -1.975089 1 Kr dyy 29 -1.975089 1 Kr dzz 8939 3 -0.942032 1 Kr s 4 -0.513556 1 Kr s 8940 2 -0.161262 1 Kr s 8941 8942 ----------------------- 8943 Performance information 8944 ----------------------- 8945 8946 Timer overhead = 4.00D-07 seconds/call 8947 8948 Nr. of calls CPU time (s) Wall time (s) GFlops 8949 --------------- ------------------- ------------------------------ ------------------- 8950Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 8951dft: 1-e 6 6 6 0.0 0.0 0.0 2.95E-4 2.96E-4 2.97E-4 4.95E-5 0.0 0.0 0.0 8952dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 8953dft: xc 6 6 6 0.72 0.72 0.73 0.73 0.73 0.73 0.12 0.0 0.0 0.0 8954dft:xcrho 48 60 66 0.11 0.12 0.12 0.11 0.12 0.12 1.79E-3 0.0 0.0 0.0 8955dft:tabcd 48 60 66 6.80E-2 7.40E-2 7.90E-2 7.17E-2 7.43E-2 7.76E-2 1.18E-3 0.0 0.0 0.0 8956dft:ebf 48 60 66 4.10E-2 4.40E-2 4.70E-2 4.11E-2 4.39E-2 4.66E-2 7.06E-4 0.0 0.0 0.0 8957dft:excf 48 60 66 1.70E-2 2.10E-2 2.30E-2 1.95E-2 2.08E-2 2.19E-2 3.32E-4 0.0 0.0 0.0 8958dft:diag 7 7 7 1.00E-3 1.00E-3 1.00E-3 9.57E-4 9.58E-4 9.60E-4 1.37E-4 0.0 0.0 0.0 8959dft:vcoul 6 6 6 0.0 0.0 0.0 4.58E-5 4.80E-5 5.08E-5 8.46E-6 0.0 0.0 0.0 8960dft:bld12 6 6 6 0.0 0.0 0.0 7.55E-4 7.56E-4 7.58E-4 1.26E-4 0.0 0.0 0.0 8961dft:diis 6 6 6 2.00E-3 2.00E-3 2.00E-3 2.54E-3 2.54E-3 2.54E-3 4.24E-4 0.0 0.0 0.0 8962dft:fockb 6 6 6 0.72 0.72 0.73 0.73 0.73 0.73 0.12 0.0 0.0 0.0 8963dft:dgemm 49 49 49 9.99E-4 1.00E-3 1.00E-3 1.91E-3 1.96E-3 1.98E-3 4.05E-5 0.0 0.0 0.0 8964dft:scfen 1 1 1 2.00E-3 3.50E-3 5.00E-3 4.57E-3 4.57E-3 4.57E-3 4.57E-3 0.0 0.0 0.0 8965dft:scf 1 1 1 0.86 0.86 0.86 0.87 0.87 0.87 0.87 0.0 0.0 0.0 8966dft:total 1 1 1 0.88 0.88 0.88 0.89 0.89 0.89 0.89 0.0 0.0 0.0 8967 8968 The average no. of pstat calls per process was 3.36D+02 8969 with a timing overhead of 1.34D-04s 8970 8971 8972 Task times cpu: 0.9s wall: 0.9s 8973 8974 8975 NWChem Input Module 8976 ------------------- 8977 8978 8979 8980 NWChem DFT Module 8981 ----------------- 8982 8983 8984 8985 8986 Summary of "ao basis" -> "ao basis" (cartesian) 8987 ------------------------------------------------------------------------------ 8988 Tag Description Shells Functions and Types 8989 ---------------- ------------------------------ ------ --------------------- 8990 Kr user specified 11 29 5s4p2d 8991 8992 8993 Caching 1-el integrals 8994 8995 General Information 8996 ------------------- 8997 SCF calculation type: DFT 8998 Wavefunction type: closed shell. 8999 No. of atoms : 1 9000 No. of electrons : 36 9001 Alpha electrons : 18 9002 Beta electrons : 18 9003 Charge : 0 9004 Spin multiplicity: 1 9005 Use of symmetry is: off; symmetry adaption is: off 9006 Maximum number of iterations: 30 9007 AO basis - number of functions: 29 9008 number of shells: 11 9009 Convergence on energy requested: 1.00D-06 9010 Convergence on density requested: 1.00D-05 9011 Convergence on gradient requested: 5.00D-04 9012 9013 XC Information 9014 -------------- 9015 Slater Exchange Functional 1.000 local 9016 VWN V Correlation Functional 1.000 local 9017 9018 Grid Information 9019 ---------------- 9020 Grid used for XC integration: medium 9021 Radial quadrature: Mura-Knowles 9022 Angular quadrature: Lebedev. 9023 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 9024 --- ---------- --------- --------- --------- 9025 Kr 1.15 112 5.0 590 9026 Grid pruning is: on 9027 Number of quadrature shells: 112 9028 Spatial weights used: Erf1 9029 9030 Convergence Information 9031 ----------------------- 9032 Convergence aids based upon iterative change in 9033 total energy or number of iterations. 9034 Levelshifting, if invoked, occurs when the 9035 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 9036 DIIS, if invoked, will attempt to extrapolate 9037 using up to (NFOCK): 10 stored Fock matrices. 9038 9039 Damping( 0%) Levelshifting(0.5) DIIS 9040 --------------- ------------------- --------------- 9041 dE on: start ASAP start 9042 dE off: 2 iters 30 iters 30 iters 9043 9044 9045 Screening Tolerance Information 9046 ------------------------------- 9047 Density screening/tol_rho: 1.00D-10 9048 AO Gaussian exp screening on grid/accAOfunc: 14 9049 CD Gaussian exp screening on grid/accCDfunc: 20 9050 XC Gaussian exp screening on grid/accXCfunc: 20 9051 Schwarz screening/accCoul: 1.00D-08 9052 9053 ================================== 9054 === Current Density Functional === 9055 ================================== 9056 9057 1.00000000 M05 Exchange (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) 9058 9059 Superposition of Atomic Density Guess 9060 ------------------------------------- 9061 9062 Sum of atomic energies: -2751.43658543 9063 9064 Non-variational initial energy 9065 ------------------------------ 9066 9067 Total energy = -2751.436585 9068 1-e energy = -3827.731820 9069 2-e energy = 1076.295235 9070 HOMO = -0.525439 9071 LUMO = 0.441898 9072 9073 Time after variat. SCF: 14.0 9074 Time prior to 1st pass: 14.0 9075 9076 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 9077 Record size in doubles = 12289 No. of grid_pts per rec = 3070 9078 Max. records in memory = 7 Max. recs in file = 253312716 9079 9080 9081 Memory utilization after 1st SCF pass: 9082 Heap Space remaining (MW): 13.02 13016800 9083 Stack Space remaining (MW): 13.11 13106953 9084 9085 convergence iter energy DeltaE RMS-Dens Diis-err time 9086 ---------------- ----- ----------------- --------- --------- --------- ------ 9087 d= 0,ls=0.0,diis 1 -2751.0613664243 -2.75D+03 1.30D-02 2.29D-01 14.2 9088 d= 0,ls=0.0,diis 2 -2751.0648910314 -3.52D-03 6.57D-03 1.02D-02 14.3 9089 d= 0,ls=0.0,diis 3 -2751.0654024202 -5.11D-04 3.13D-03 3.71D-03 14.4 9090 d= 0,ls=0.0,diis 4 -2751.0659503748 -5.48D-04 2.92D-04 2.98D-05 14.5 9091 d= 0,ls=0.0,diis 5 -2751.0659557934 -5.42D-06 3.51D-06 6.37D-09 14.6 9092 d= 0,ls=0.0,diis 6 -2751.0659557944 -9.74D-10 1.90D-07 9.92D-12 14.8 9093 9094 9095 Total DFT energy = -2751.065955794370 9096 One electron energy = -3826.275112578423 9097 Coulomb energy = 1168.358949644082 9098 Exchange-Corr. energy = -93.149792860029 9099 Nuclear repulsion energy = 0.000000000000 9100 9101 Numeric. integr. density = 35.999999985328 9102 9103 Total iterative time = 0.7s 9104 9105 9106 9107 DFT Final Molecular Orbital Analysis 9108 ------------------------------------ 9109 9110 Vector 8 Occ=2.000000D+00 E=-7.055865D+00 9111 MO Center= 1.7D-17, 7.3D-17, 1.2D-16, r^2= 9.7D-02 9112 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9113 ----- ------------ --------------- ----- ------------ --------------- 9114 10 -0.647907 1 Kr py 11 -0.644834 1 Kr pz 9115 9 0.595004 1 Kr px 7 0.266796 1 Kr py 9116 8 0.265531 1 Kr pz 6 -0.245012 1 Kr px 9117 9118 Vector 9 Occ=2.000000D+00 E=-7.055865D+00 9119 MO Center= 3.9D-17, 1.2D-18, -4.0D-17, r^2= 9.7D-02 9120 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9121 ----- ------------ --------------- ----- ------------ --------------- 9122 11 0.794556 1 Kr pz 9 0.738693 1 Kr px 9123 8 -0.327183 1 Kr pz 6 -0.304180 1 Kr px 9124 9125 Vector 10 Occ=2.000000D+00 E=-3.014447D+00 9126 MO Center= -5.3D-17, 8.9D-17, -8.3D-17, r^2= 1.1D-01 9127 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9128 ----- ------------ --------------- ----- ------------ --------------- 9129 22 1.433733 1 Kr dyz 20 -0.940571 1 Kr dxz 9130 9131 Vector 11 Occ=2.000000D+00 E=-3.014447D+00 9132 MO Center= -9.3D-17, -3.5D-17, -5.3D-17, r^2= 1.1D-01 9133 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9134 ----- ------------ --------------- ----- ------------ --------------- 9135 20 1.320562 1 Kr dxz 22 0.803495 1 Kr dyz 9136 19 -0.753146 1 Kr dxy 9137 9138 Vector 12 Occ=2.000000D+00 E=-3.014447D+00 9139 MO Center= 7.9D-17, -1.0D-16, -1.2D-17, r^2= 1.1D-01 9140 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9141 ----- ------------ --------------- ----- ------------ --------------- 9142 19 1.528494 1 Kr dxy 20 0.562056 1 Kr dxz 9143 22 0.503340 1 Kr dyz 9144 9145 Vector 13 Occ=2.000000D+00 E=-3.014447D+00 9146 MO Center= -1.6D-17, 7.2D-17, 2.5D-17, r^2= 1.1D-01 9147 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9148 ----- ------------ --------------- ----- ------------ --------------- 9149 23 0.983496 1 Kr dzz 18 -0.532849 1 Kr dxx 9150 21 -0.450647 1 Kr dyy 19 -0.184829 1 Kr dxy 9151 9152 Vector 14 Occ=2.000000D+00 E=-3.014447D+00 9153 MO Center= -1.2D-16, 1.2D-16, 1.1D-17, r^2= 1.1D-01 9154 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9155 ----- ------------ --------------- ----- ------------ --------------- 9156 21 -0.883994 1 Kr dyy 18 0.829974 1 Kr dxx 9157 9158 Vector 15 Occ=2.000000D+00 E=-7.679915D-01 9159 MO Center= -4.4D-16, 4.0D-16, -3.2D-16, r^2= 8.3D-01 9160 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9161 ----- ------------ --------------- ----- ------------ --------------- 9162 4 0.674993 1 Kr s 3 0.456799 1 Kr s 9163 5 -0.406753 1 Kr s 2 0.172892 1 Kr s 9164 9165 Vector 16 Occ=2.000000D+00 E=-3.000808D-01 9166 MO Center= -1.4D-15, 4.8D-17, 6.2D-16, r^2= 1.3D+00 9167 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9168 ----- ------------ --------------- ----- ------------ --------------- 9169 14 0.575068 1 Kr pz 13 0.495721 1 Kr py 9170 12 0.418297 1 Kr px 11 0.269527 1 Kr pz 9171 10 0.232338 1 Kr py 9 0.196050 1 Kr px 9172 17 0.190731 1 Kr pz 16 0.164414 1 Kr py 9173 9174 Vector 17 Occ=2.000000D+00 E=-3.000808D-01 9175 MO Center= -8.9D-17, 2.1D-17, -1.5D-16, r^2= 1.3D+00 9176 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9177 ----- ------------ --------------- ----- ------------ --------------- 9178 12 0.746010 1 Kr px 14 -0.416501 1 Kr pz 9179 9 0.349645 1 Kr px 15 0.247426 1 Kr px 9180 11 -0.195209 1 Kr pz 9181 9182 Vector 18 Occ=2.000000D+00 E=-3.000808D-01 9183 MO Center= 8.3D-16, 1.9D-16, -3.0D-16, r^2= 1.3D+00 9184 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9185 ----- ------------ --------------- ----- ------------ --------------- 9186 13 0.695891 1 Kr py 14 -0.497231 1 Kr pz 9187 10 0.326155 1 Kr py 11 -0.233046 1 Kr pz 9188 16 0.230804 1 Kr py 17 -0.164915 1 Kr pz 9189 9190 Vector 19 Occ=0.000000D+00 E= 2.718315D-01 9191 MO Center= -3.9D-16, 2.9D-17, -3.7D-16, r^2= 3.6D+00 9192 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9193 ----- ------------ --------------- ----- ------------ --------------- 9194 17 1.258351 1 Kr pz 14 -1.110494 1 Kr pz 9195 11 -0.366860 1 Kr pz 9196 9197 Vector 20 Occ=0.000000D+00 E= 2.718315D-01 9198 MO Center= -2.6D-15, 5.0D-16, 1.1D-16, r^2= 3.6D+00 9199 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9200 ----- ------------ --------------- ----- ------------ --------------- 9201 15 1.254689 1 Kr px 12 -1.107262 1 Kr px 9202 9 -0.365793 1 Kr px 16 -0.152638 1 Kr py 9203 9204 Vector 21 Occ=0.000000D+00 E= 2.718315D-01 9205 MO Center= -3.5D-16, -3.4D-15, -3.7D-16, r^2= 3.6D+00 9206 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9207 ----- ------------ --------------- ----- ------------ --------------- 9208 16 1.251641 1 Kr py 13 -1.104572 1 Kr py 9209 10 -0.364904 1 Kr py 15 0.161337 1 Kr px 9210 9211 Vector 22 Occ=0.000000D+00 E= 3.023439D-01 9212 MO Center= 3.0D-15, 2.7D-15, 7.9D-16, r^2= 2.8D+00 9213 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9214 ----- ------------ --------------- ----- ------------ --------------- 9215 5 3.588718 1 Kr s 4 1.897467 1 Kr s 9216 24 -0.727931 1 Kr dxx 27 -0.727931 1 Kr dyy 9217 29 -0.727931 1 Kr dzz 3 -0.331229 1 Kr s 9218 2 0.191637 1 Kr s 9219 9220 Vector 23 Occ=0.000000D+00 E= 4.823880D-01 9221 MO Center= 3.6D-16, 4.7D-16, -1.6D-16, r^2= 1.2D+00 9222 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9223 ----- ------------ --------------- ----- ------------ --------------- 9224 24 0.917901 1 Kr dxx 27 -0.780474 1 Kr dyy 9225 25 -0.324211 1 Kr dxy 28 0.262739 1 Kr dyz 9226 18 -0.206298 1 Kr dxx 21 0.175411 1 Kr dyy 9227 9228 Vector 24 Occ=0.000000D+00 E= 4.823880D-01 9229 MO Center= 2.5D-16, -8.9D-16, 5.0D-16, r^2= 1.2D+00 9230 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9231 ----- ------------ --------------- ----- ------------ --------------- 9232 28 1.684981 1 Kr dyz 25 0.410300 1 Kr dxy 9233 22 -0.378699 1 Kr dyz 26 -0.244966 1 Kr dxz 9234 9235 Vector 25 Occ=0.000000D+00 E= 4.823880D-01 9236 MO Center= -5.0D-17, 1.8D-16, 7.9D-16, r^2= 1.2D+00 9237 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9238 ----- ------------ --------------- ----- ------------ --------------- 9239 25 1.031664 1 Kr dxy 29 0.788426 1 Kr dzz 9240 27 -0.595975 1 Kr dyy 19 -0.231866 1 Kr dxy 9241 24 -0.192450 1 Kr dxx 23 -0.177198 1 Kr dzz 9242 9243 Vector 26 Occ=0.000000D+00 E= 4.823880D-01 9244 MO Center= -6.2D-16, -3.7D-16, -1.2D-15, r^2= 1.2D+00 9245 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9246 ----- ------------ --------------- ----- ------------ --------------- 9247 25 1.332307 1 Kr dxy 29 -0.627176 1 Kr dzz 9248 24 0.392380 1 Kr dxx 28 -0.363011 1 Kr dyz 9249 19 -0.299435 1 Kr dxy 27 0.234797 1 Kr dyy 9250 9251 Vector 27 Occ=0.000000D+00 E= 4.823880D-01 9252 MO Center= 6.8D-16, 1.0D-16, 5.4D-16, r^2= 1.2D+00 9253 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9254 ----- ------------ --------------- ----- ------------ --------------- 9255 26 1.743265 1 Kr dxz 20 -0.391798 1 Kr dxz 9256 28 0.253844 1 Kr dyz 9257 9258 Vector 28 Occ=0.000000D+00 E= 1.749522D+00 9259 MO Center= 2.0D-16, 9.2D-17, -5.4D-17, r^2= 1.7D+00 9260 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9261 ----- ------------ --------------- ----- ------------ --------------- 9262 5 3.997494 1 Kr s 24 -1.964495 1 Kr dxx 9263 27 -1.964495 1 Kr dyy 29 -1.964495 1 Kr dzz 9264 3 -0.942378 1 Kr s 4 -0.546302 1 Kr s 9265 2 -0.164437 1 Kr s 9266 9267 ----------------------- 9268 Performance information 9269 ----------------------- 9270 9271 Timer overhead = 3.00D-07 seconds/call 9272 9273 Nr. of calls CPU time (s) Wall time (s) GFlops 9274 --------------- ------------------- ------------------------------ ------------------- 9275Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 9276dft: 1-e 6 6 6 0.0 7.50E-4 1.00E-3 3.03E-4 3.05E-4 3.07E-4 5.11E-5 0.0 0.0 0.0 9277dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 9278dft: xc 6 6 6 0.72 0.72 0.72 0.72 0.72 0.72 0.12 0.0 0.0 0.0 9279dft:xcrho 48 60 72 0.11 0.12 0.12 0.11 0.12 0.12 1.67E-3 0.0 0.0 0.0 9280dft:tabcd 48 60 72 7.20E-2 7.35E-2 7.50E-2 7.11E-2 7.44E-2 7.78E-2 1.08E-3 0.0 0.0 0.0 9281dft:ebf 48 60 72 4.40E-2 4.65E-2 5.00E-2 4.09E-2 4.38E-2 4.67E-2 6.49E-4 0.0 0.0 0.0 9282dft:excf 48 60 72 1.60E-2 1.77E-2 2.00E-2 1.76E-2 1.87E-2 1.96E-2 2.72E-4 0.0 0.0 0.0 9283dft:diag 7 7 7 0.0 0.0 0.0 9.50E-4 9.52E-4 9.53E-4 1.36E-4 0.0 0.0 0.0 9284dft:vcoul 6 6 6 0.0 0.0 0.0 4.51E-5 4.68E-5 4.82E-5 8.03E-6 0.0 0.0 0.0 9285dft:bld12 6 6 6 2.00E-3 2.00E-3 2.00E-3 7.71E-4 7.71E-4 7.72E-4 1.29E-4 0.0 0.0 0.0 9286dft:diis 6 6 6 2.00E-3 2.75E-3 3.00E-3 2.55E-3 2.56E-3 2.56E-3 4.26E-4 0.0 0.0 0.0 9287dft:fockb 6 6 6 0.72 0.72 0.72 0.72 0.72 0.72 0.12 0.0 0.0 0.0 9288dft:dgemm 49 49 49 1.00E-3 1.00E-3 1.00E-3 1.91E-3 1.97E-3 1.99E-3 4.06E-5 0.0 0.0 0.0 9289dft:scfen 1 1 1 1.00E-3 3.00E-3 4.00E-3 4.37E-3 4.37E-3 4.37E-3 4.37E-3 0.0 0.0 0.0 9290dft:scf 1 1 1 0.85 0.86 0.86 0.87 0.87 0.87 0.87 0.0 0.0 0.0 9291dft:total 1 1 1 0.87 0.88 0.88 0.89 0.89 0.89 0.89 0.0 0.0 0.0 9292 9293 The average no. of pstat calls per process was 3.36D+02 9294 with a timing overhead of 1.01D-04s 9295 9296 9297 Task times cpu: 0.9s wall: 0.9s 9298 9299 9300 NWChem Input Module 9301 ------------------- 9302 9303 9304 9305 NWChem DFT Module 9306 ----------------- 9307 9308 9309 9310 9311 Summary of "ao basis" -> "ao basis" (cartesian) 9312 ------------------------------------------------------------------------------ 9313 Tag Description Shells Functions and Types 9314 ---------------- ------------------------------ ------ --------------------- 9315 Kr user specified 11 29 5s4p2d 9316 9317 9318 Caching 1-el integrals 9319 9320 General Information 9321 ------------------- 9322 SCF calculation type: DFT 9323 Wavefunction type: closed shell. 9324 No. of atoms : 1 9325 No. of electrons : 36 9326 Alpha electrons : 18 9327 Beta electrons : 18 9328 Charge : 0 9329 Spin multiplicity: 1 9330 Use of symmetry is: off; symmetry adaption is: off 9331 Maximum number of iterations: 30 9332 AO basis - number of functions: 29 9333 number of shells: 11 9334 Convergence on energy requested: 1.00D-06 9335 Convergence on density requested: 1.00D-05 9336 Convergence on gradient requested: 5.00D-04 9337 9338 XC Information 9339 -------------- 9340 Slater Exchange Functional 1.000 local 9341 VWN V Correlation Functional 1.000 local 9342 9343 Grid Information 9344 ---------------- 9345 Grid used for XC integration: medium 9346 Radial quadrature: Mura-Knowles 9347 Angular quadrature: Lebedev. 9348 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 9349 --- ---------- --------- --------- --------- 9350 Kr 1.15 112 5.0 590 9351 Grid pruning is: on 9352 Number of quadrature shells: 112 9353 Spatial weights used: Erf1 9354 9355 Convergence Information 9356 ----------------------- 9357 Convergence aids based upon iterative change in 9358 total energy or number of iterations. 9359 Levelshifting, if invoked, occurs when the 9360 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 9361 DIIS, if invoked, will attempt to extrapolate 9362 using up to (NFOCK): 10 stored Fock matrices. 9363 9364 Damping( 0%) Levelshifting(0.5) DIIS 9365 --------------- ------------------- --------------- 9366 dE on: start ASAP start 9367 dE off: 2 iters 30 iters 30 iters 9368 9369 9370 Screening Tolerance Information 9371 ------------------------------- 9372 Density screening/tol_rho: 1.00D-10 9373 AO Gaussian exp screening on grid/accAOfunc: 14 9374 CD Gaussian exp screening on grid/accCDfunc: 20 9375 XC Gaussian exp screening on grid/accXCfunc: 20 9376 Schwarz screening/accCoul: 1.00D-08 9377 9378 ================================== 9379 === Current Density Functional === 9380 ================================== 9381 9382 1.00000000 M05-2X Exchange (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) 9383 9384 Superposition of Atomic Density Guess 9385 ------------------------------------- 9386 9387 Sum of atomic energies: -2751.43658543 9388 9389 Non-variational initial energy 9390 ------------------------------ 9391 9392 Total energy = -2751.436585 9393 1-e energy = -3827.731820 9394 2-e energy = 1076.295235 9395 HOMO = -0.525439 9396 LUMO = 0.441898 9397 9398 Time after variat. SCF: 14.9 9399 Time prior to 1st pass: 14.9 9400 9401 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 9402 Record size in doubles = 12289 No. of grid_pts per rec = 3070 9403 Max. records in memory = 7 Max. recs in file = 253312716 9404 9405 9406 Memory utilization after 1st SCF pass: 9407 Heap Space remaining (MW): 13.02 13016800 9408 Stack Space remaining (MW): 13.11 13106953 9409 9410 convergence iter energy DeltaE RMS-Dens Diis-err time 9411 ---------------- ----- ----------------- --------- --------- --------- ------ 9412 d= 0,ls=0.0,diis 1 -2749.9820430091 -2.75D+03 2.27D-02 8.44D+00 15.0 9413 d= 0,ls=0.0,diis 2 -2749.9988720005 -1.68D-02 1.03D-02 2.04D-02 15.2 9414 d= 0,ls=0.0,diis 3 -2749.9990907897 -2.19D-04 5.68D-03 1.22D-02 15.3 9415 d= 0,ls=0.0,diis 4 -2750.0007959632 -1.71D-03 5.63D-04 9.58D-05 15.4 9416 d= 0,ls=0.0,diis 5 -2750.0008137934 -1.78D-05 1.42D-05 4.73D-08 15.5 9417 d= 0,ls=0.0,diis 6 -2750.0008138019 -8.45D-09 2.00D-07 2.14D-11 15.6 9418 9419 9420 Total DFT energy = -2750.000813801857 9421 One electron energy = -3825.637934653537 9422 Coulomb energy = 1167.665024521815 9423 Exchange-Corr. energy = -92.027903670135 9424 Nuclear repulsion energy = 0.000000000000 9425 9426 Numeric. integr. density = 35.999999985392 9427 9428 Total iterative time = 0.7s 9429 9430 9431 9432 DFT Final Molecular Orbital Analysis 9433 ------------------------------------ 9434 9435 Vector 8 Occ=2.000000D+00 E=-6.791009D+00 9436 MO Center= 1.7D-16, -2.4D-16, -9.0D-17, r^2= 9.8D-02 9437 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9438 ----- ------------ --------------- ----- ------------ --------------- 9439 10 1.043686 1 Kr py 7 -0.430617 1 Kr py 9440 9 0.240570 1 Kr px 11 -0.196100 1 Kr pz 9441 9442 Vector 9 Occ=2.000000D+00 E=-6.791009D+00 9443 MO Center= -1.8D-16, 4.8D-17, 2.7D-16, r^2= 9.8D-02 9444 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9445 ----- ------------ --------------- ----- ------------ --------------- 9446 9 0.831581 1 Kr px 11 0.700337 1 Kr pz 9447 6 -0.343104 1 Kr px 8 -0.288954 1 Kr pz 9448 9449 Vector 10 Occ=2.000000D+00 E=-2.966998D+00 9450 MO Center= -5.4D-18, -2.4D-18, -3.6D-17, r^2= 1.1D-01 9451 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9452 ----- ------------ --------------- ----- ------------ --------------- 9453 20 1.702893 1 Kr dxz 19 0.175669 1 Kr dxy 9454 22 0.171339 1 Kr dyz 9455 9456 Vector 11 Occ=2.000000D+00 E=-2.966998D+00 9457 MO Center= 6.0D-18, -4.1D-17, 1.9D-17, r^2= 1.1D-01 9458 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9459 ----- ------------ --------------- ----- ------------ --------------- 9460 22 1.337205 1 Kr dyz 19 0.985299 1 Kr dxy 9461 20 -0.249157 1 Kr dxz 23 -0.204944 1 Kr dzz 9462 21 0.168074 1 Kr dyy 9463 9464 Vector 12 Occ=2.000000D+00 E=-2.966998D+00 9465 MO Center= -9.7D-17, -6.6D-18, 8.3D-17, r^2= 1.1D-01 9466 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9467 ----- ------------ --------------- ----- ------------ --------------- 9468 19 1.383476 1 Kr dxy 22 -0.876436 1 Kr dyz 9469 23 0.291287 1 Kr dzz 21 -0.226559 1 Kr dyy 9470 9471 Vector 13 Occ=2.000000D+00 E=-2.966998D+00 9472 MO Center= 3.5D-17, 1.1D-16, -1.0D-16, r^2= 1.1D-01 9473 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9474 ----- ------------ --------------- ----- ------------ --------------- 9475 23 0.848986 1 Kr dzz 21 -0.731252 1 Kr dyy 9476 22 0.614462 1 Kr dyz 19 -0.218324 1 Kr dxy 9477 9478 Vector 14 Occ=2.000000D+00 E=-2.966998D+00 9479 MO Center= 1.9D-16, -1.3D-16, -1.1D-16, r^2= 1.1D-01 9480 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9481 ----- ------------ --------------- ----- ------------ --------------- 9482 18 0.984157 1 Kr dxx 21 -0.610299 1 Kr dyy 9483 23 -0.373858 1 Kr dzz 9484 9485 Vector 15 Occ=2.000000D+00 E=-7.114180D-01 9486 MO Center= 1.6D-16, 1.8D-16, 3.4D-17, r^2= 8.4D-01 9487 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9488 ----- ------------ --------------- ----- ------------ --------------- 9489 4 0.654475 1 Kr s 3 0.476722 1 Kr s 9490 5 -0.409423 1 Kr s 2 0.176734 1 Kr s 9491 9492 Vector 16 Occ=2.000000D+00 E=-2.831372D-01 9493 MO Center= 1.2D-15, -8.0D-16, 4.7D-16, r^2= 1.3D+00 9494 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9495 ----- ------------ --------------- ----- ------------ --------------- 9496 14 0.615719 1 Kr pz 13 -0.519236 1 Kr py 9497 12 0.321945 1 Kr px 11 0.290576 1 Kr pz 9498 10 -0.245042 1 Kr py 17 0.203639 1 Kr pz 9499 16 -0.171729 1 Kr py 9 0.151935 1 Kr px 9500 9501 Vector 17 Occ=2.000000D+00 E=-2.831372D-01 9502 MO Center= 1.9D-16, 5.9D-16, 7.1D-16, r^2= 1.3D+00 9503 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9504 ----- ------------ --------------- ----- ------------ --------------- 9505 13 0.685192 1 Kr py 14 0.387128 1 Kr pz 9506 12 0.364704 1 Kr px 10 0.323362 1 Kr py 9507 16 0.226616 1 Kr py 11 0.182697 1 Kr pz 9508 9 0.172114 1 Kr px 9509 9510 Vector 18 Occ=2.000000D+00 E=-2.831372D-01 9511 MO Center= -7.8D-16, 2.3D-15, -6.2D-16, r^2= 1.3D+00 9512 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9513 ----- ------------ --------------- ----- ------------ --------------- 9514 12 0.718128 1 Kr px 14 -0.472638 1 Kr pz 9515 9 0.338905 1 Kr px 15 0.237509 1 Kr px 9516 11 -0.223052 1 Kr pz 17 -0.156318 1 Kr pz 9517 9518 Vector 19 Occ=0.000000D+00 E= 2.582275D-01 9519 MO Center= 1.4D-16, -1.0D-15, 1.4D-16, r^2= 3.6D+00 9520 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9521 ----- ------------ --------------- ----- ------------ --------------- 9522 16 1.222982 1 Kr py 13 -1.078746 1 Kr py 9523 10 -0.358426 1 Kr py 17 -0.289207 1 Kr pz 9524 14 0.255099 1 Kr pz 15 -0.166637 1 Kr px 9525 9526 Vector 20 Occ=0.000000D+00 E= 2.582275D-01 9527 MO Center= -1.7D-14, -6.4D-15, -1.8D-14, r^2= 3.6D+00 9528 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9529 ----- ------------ --------------- ----- ------------ --------------- 9530 17 0.882500 1 Kr pz 15 0.850270 1 Kr px 9531 14 -0.778420 1 Kr pz 12 -0.749991 1 Kr px 9532 16 0.324544 1 Kr py 13 -0.286268 1 Kr py 9533 11 -0.258639 1 Kr pz 9 -0.249193 1 Kr px 9534 9535 Vector 21 Occ=0.000000D+00 E= 2.582275D-01 9536 MO Center= -8.5D-15, 4.5D-16, 8.0D-15, r^2= 3.6D+00 9537 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9538 ----- ------------ --------------- ----- ------------ --------------- 9539 15 0.925401 1 Kr px 17 -0.862930 1 Kr pz 9540 12 -0.816261 1 Kr px 14 0.761157 1 Kr pz 9541 9 -0.271213 1 Kr px 11 0.252904 1 Kr pz 9542 9543 Vector 22 Occ=0.000000D+00 E= 2.830430D-01 9544 MO Center= 2.4D-14, 6.5D-15, 8.9D-15, r^2= 2.8D+00 9545 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9546 ----- ------------ --------------- ----- ------------ --------------- 9547 5 3.604433 1 Kr s 4 1.898256 1 Kr s 9548 24 -0.737649 1 Kr dxx 27 -0.737649 1 Kr dyy 9549 29 -0.737649 1 Kr dzz 3 -0.319031 1 Kr s 9550 2 0.194545 1 Kr s 9551 9552 Vector 23 Occ=0.000000D+00 E= 4.630311D-01 9553 MO Center= -2.2D-16, 4.3D-16, -7.8D-17, r^2= 1.2D+00 9554 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9555 ----- ------------ --------------- ----- ------------ --------------- 9556 28 1.677015 1 Kr dyz 22 -0.373125 1 Kr dyz 9557 26 -0.303168 1 Kr dxz 27 -0.225764 1 Kr dyy 9558 24 0.220925 1 Kr dxx 9559 9560 Vector 24 Occ=0.000000D+00 E= 4.630311D-01 9561 MO Center= 2.6D-17, -1.6D-16, -3.4D-16, r^2= 1.2D+00 9562 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9563 ----- ------------ --------------- ----- ------------ --------------- 9564 27 0.983878 1 Kr dyy 24 -0.577898 1 Kr dxx 9565 28 0.419936 1 Kr dyz 29 -0.405980 1 Kr dzz 9566 21 -0.218906 1 Kr dyy 9567 9568 Vector 25 Occ=0.000000D+00 E= 4.630311D-01 9569 MO Center= 3.9D-16, 4.9D-17, 4.2D-16, r^2= 1.2D+00 9570 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9571 ----- ------------ --------------- ----- ------------ --------------- 9572 29 0.920666 1 Kr dzz 24 -0.789571 1 Kr dxx 9573 26 0.288486 1 Kr dxz 28 0.224611 1 Kr dyz 9574 23 -0.204842 1 Kr dzz 18 0.175674 1 Kr dxx 9575 9576 Vector 26 Occ=0.000000D+00 E= 4.630311D-01 9577 MO Center= 3.6D-16, -2.5D-15, 1.2D-16, r^2= 1.2D+00 9578 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9579 ----- ------------ --------------- ----- ------------ --------------- 9580 25 1.757183 1 Kr dxy 19 -0.390962 1 Kr dxy 9581 9582 Vector 27 Occ=0.000000D+00 E= 4.630311D-01 9583 MO Center= -1.7D-16, -3.3D-17, -2.3D-16, r^2= 1.2D+00 9584 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9585 ----- ------------ --------------- ----- ------------ --------------- 9586 26 1.714319 1 Kr dxz 20 -0.381425 1 Kr dxz 9587 28 0.262857 1 Kr dyz 24 0.161954 1 Kr dxx 9588 29 -0.159244 1 Kr dzz 9589 9590 Vector 28 Occ=0.000000D+00 E= 1.700423D+00 9591 MO Center= -1.3D-17, -1.7D-16, 8.8D-17, r^2= 1.7D+00 9592 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9593 ----- ------------ --------------- ----- ------------ --------------- 9594 5 3.989861 1 Kr s 24 -1.965197 1 Kr dxx 9595 27 -1.965197 1 Kr dyy 29 -1.965197 1 Kr dzz 9596 3 -0.921158 1 Kr s 4 -0.567159 1 Kr s 9597 2 -0.179103 1 Kr s 9598 9599 ----------------------- 9600 Performance information 9601 ----------------------- 9602 9603 Timer overhead = 5.00D-07 seconds/call 9604 9605 Nr. of calls CPU time (s) Wall time (s) GFlops 9606 --------------- ------------------- ------------------------------ ------------------- 9607Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 9608dft: 1-e 6 6 6 9.99E-4 9.99E-4 1.00E-3 3.06E-4 3.06E-4 3.07E-4 5.12E-5 0.0 0.0 0.0 9609dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 9610dft: xc 6 6 6 0.71 0.71 0.71 0.72 0.72 0.72 0.12 0.0 0.0 0.0 9611dft:xcrho 48 60 72 0.11 0.12 0.12 0.11 0.11 0.12 1.63E-3 0.0 0.0 0.0 9612dft:tabcd 48 60 72 7.10E-2 7.35E-2 7.70E-2 6.96E-2 7.26E-2 7.54E-2 1.05E-3 0.0 0.0 0.0 9613dft:ebf 48 60 72 4.20E-2 4.22E-2 4.30E-2 4.22E-2 4.31E-2 4.48E-2 6.22E-4 0.0 0.0 0.0 9614dft:excf 48 60 72 1.60E-2 1.75E-2 2.10E-2 1.78E-2 1.88E-2 1.97E-2 2.73E-4 0.0 0.0 0.0 9615dft:diag 7 7 7 1.00E-3 1.75E-3 2.00E-3 9.67E-4 9.68E-4 9.69E-4 1.38E-4 0.0 0.0 0.0 9616dft:vcoul 6 6 6 0.0 0.0 0.0 4.60E-5 4.88E-5 5.10E-5 8.50E-6 0.0 0.0 0.0 9617dft:bld12 6 6 6 2.00E-3 2.50E-3 3.00E-3 7.76E-4 7.79E-4 7.81E-4 1.30E-4 0.0 0.0 0.0 9618dft:diis 6 6 6 3.00E-3 3.00E-3 3.00E-3 2.57E-3 2.57E-3 2.57E-3 4.29E-4 0.0 0.0 0.0 9619dft:fockb 6 6 6 0.71 0.71 0.72 0.72 0.72 0.72 0.12 0.0 0.0 0.0 9620dft:dgemm 49 49 49 2.00E-3 2.25E-3 3.00E-3 1.94E-3 1.99E-3 2.01E-3 4.10E-5 0.0 0.0 0.0 9621dft:scfen 1 1 1 2.00E-3 3.50E-3 5.00E-3 4.50E-3 4.50E-3 4.50E-3 4.50E-3 0.0 0.0 0.0 9622dft:scf 1 1 1 0.85 0.85 0.85 0.86 0.86 0.86 0.86 0.0 0.0 0.0 9623dft:total 1 1 1 0.86 0.87 0.87 0.88 0.88 0.88 0.88 0.0 0.0 0.0 9624 9625 The average no. of pstat calls per process was 3.36D+02 9626 with a timing overhead of 1.68D-04s 9627 9628 9629 Task times cpu: 0.9s wall: 0.9s 9630 9631 9632 NWChem Input Module 9633 ------------------- 9634 9635 9636 9637 NWChem DFT Module 9638 ----------------- 9639 9640 9641 9642 9643 Summary of "ao basis" -> "ao basis" (cartesian) 9644 ------------------------------------------------------------------------------ 9645 Tag Description Shells Functions and Types 9646 ---------------- ------------------------------ ------ --------------------- 9647 Kr user specified 11 29 5s4p2d 9648 9649 9650 Caching 1-el integrals 9651 9652 General Information 9653 ------------------- 9654 SCF calculation type: DFT 9655 Wavefunction type: closed shell. 9656 No. of atoms : 1 9657 No. of electrons : 36 9658 Alpha electrons : 18 9659 Beta electrons : 18 9660 Charge : 0 9661 Spin multiplicity: 1 9662 Use of symmetry is: off; symmetry adaption is: off 9663 Maximum number of iterations: 30 9664 AO basis - number of functions: 29 9665 number of shells: 11 9666 Convergence on energy requested: 1.00D-06 9667 Convergence on density requested: 1.00D-05 9668 Convergence on gradient requested: 5.00D-04 9669 9670 XC Information 9671 -------------- 9672 Slater Exchange Functional 1.000 local 9673 VWN V Correlation Functional 1.000 local 9674 9675 Grid Information 9676 ---------------- 9677 Grid used for XC integration: medium 9678 Radial quadrature: Mura-Knowles 9679 Angular quadrature: Lebedev. 9680 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 9681 --- ---------- --------- --------- --------- 9682 Kr 1.15 112 5.0 590 9683 Grid pruning is: on 9684 Number of quadrature shells: 112 9685 Spatial weights used: Erf1 9686 9687 Convergence Information 9688 ----------------------- 9689 Convergence aids based upon iterative change in 9690 total energy or number of iterations. 9691 Levelshifting, if invoked, occurs when the 9692 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 9693 DIIS, if invoked, will attempt to extrapolate 9694 using up to (NFOCK): 10 stored Fock matrices. 9695 9696 Damping( 0%) Levelshifting(0.5) DIIS 9697 --------------- ------------------- --------------- 9698 dE on: start ASAP start 9699 dE off: 2 iters 30 iters 30 iters 9700 9701 9702 Screening Tolerance Information 9703 ------------------------------- 9704 Density screening/tol_rho: 1.00D-10 9705 AO Gaussian exp screening on grid/accAOfunc: 14 9706 CD Gaussian exp screening on grid/accCDfunc: 20 9707 XC Gaussian exp screening on grid/accXCfunc: 20 9708 Schwarz screening/accCoul: 1.00D-08 9709 9710 ================================== 9711 === Current Density Functional === 9712 ================================== 9713 9714 1.00000000 M06 Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 9715 9716 Superposition of Atomic Density Guess 9717 ------------------------------------- 9718 9719 Sum of atomic energies: -2751.43658543 9720 9721 Non-variational initial energy 9722 ------------------------------ 9723 9724 Total energy = -2751.436585 9725 1-e energy = -3827.731820 9726 2-e energy = 1076.295235 9727 HOMO = -0.525439 9728 LUMO = 0.441898 9729 9730 Time after variat. SCF: 15.8 9731 Time prior to 1st pass: 15.8 9732 9733 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 9734 Record size in doubles = 12289 No. of grid_pts per rec = 3070 9735 Max. records in memory = 7 Max. recs in file = 253312716 9736 9737 9738 Memory utilization after 1st SCF pass: 9739 Heap Space remaining (MW): 13.02 13016800 9740 Stack Space remaining (MW): 13.11 13106953 9741 9742 convergence iter energy DeltaE RMS-Dens Diis-err time 9743 ---------------- ----- ----------------- --------- --------- --------- ------ 9744 d= 0,ls=0.0,diis 1 -2725.5827551530 -2.73D+03 5.17D-02 7.33D+00 15.9 9745 d= 0,ls=0.0,diis 2 -2725.6099192144 -2.72D-02 4.21D-02 4.80D-01 16.0 9746 d= 0,ls=0.0,diis 3 -2725.6333173023 -2.34D-02 1.98D-02 1.83D-01 16.2 9747 d= 0,ls=0.0,diis 4 -2725.6580404981 -2.47D-02 1.09D-03 6.53D-04 16.3 9748 d= 0,ls=0.0,diis 5 -2725.6581347021 -9.42D-05 6.32D-05 1.11D-06 16.4 9749 d= 0,ls=0.0,diis 6 -2725.6581347526 -5.05D-08 1.27D-05 3.74D-08 16.5 9750 d= 0,ls=0.0,diis 7 -2725.6581347562 -3.64D-09 1.06D-08 7.49D-14 16.6 9751 9752 9753 Total DFT energy = -2725.658134756240 9754 One electron energy = -3818.570272982750 9755 Coulomb energy = 1160.326695344406 9756 Exchange-Corr. energy = -67.414557117896 9757 Nuclear repulsion energy = 0.000000000000 9758 9759 Numeric. integr. density = 35.999999978326 9760 9761 Total iterative time = 0.9s 9762 9763 9764 9765 DFT Final Molecular Orbital Analysis 9766 ------------------------------------ 9767 9768 Vector 8 Occ=2.000000D+00 E=-6.731987D+00 9769 MO Center= 2.4D-16, 1.8D-16, 6.6D-17, r^2= 9.9D-02 9770 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9771 ----- ------------ --------------- ----- ------------ --------------- 9772 9 0.959561 1 Kr px 11 -0.430701 1 Kr pz 9773 6 -0.400166 1 Kr px 10 0.254130 1 Kr py 9774 8 0.179615 1 Kr pz 9775 9776 Vector 9 Occ=2.000000D+00 E=-6.731987D+00 9777 MO Center= -5.7D-17, 2.0D-17, -4.9D-17, r^2= 9.9D-02 9778 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9779 ----- ------------ --------------- ----- ------------ --------------- 9780 11 0.992144 1 Kr pz 8 -0.413754 1 Kr pz 9781 9 0.407362 1 Kr px 6 -0.169882 1 Kr px 9782 9783 Vector 10 Occ=2.000000D+00 E=-2.695645D+00 9784 MO Center= -9.5D-17, 6.4D-17, 4.6D-17, r^2= 1.1D-01 9785 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9786 ----- ------------ --------------- ----- ------------ --------------- 9787 19 1.543710 1 Kr dxy 22 -0.650641 1 Kr dyz 9788 20 0.343369 1 Kr dxz 9789 9790 Vector 11 Occ=2.000000D+00 E=-2.695645D+00 9791 MO Center= -9.2D-18, 1.6D-18, -3.7D-17, r^2= 1.1D-01 9792 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9793 ----- ------------ --------------- ----- ------------ --------------- 9794 22 1.566885 1 Kr dyz 19 0.680933 1 Kr dxy 9795 9796 Vector 12 Occ=2.000000D+00 E=-2.695645D+00 9797 MO Center= -5.2D-17, 3.1D-17, -6.7D-17, r^2= 1.1D-01 9798 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9799 ----- ------------ --------------- ----- ------------ --------------- 9800 20 1.643241 1 Kr dxz 19 -0.255773 1 Kr dxy 9801 22 0.232244 1 Kr dyz 21 0.195324 1 Kr dyy 9802 9803 Vector 13 Occ=2.000000D+00 E=-2.695645D+00 9804 MO Center= -4.0D-17, 1.4D-17, -9.9D-18, r^2= 1.1D-01 9805 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9806 ----- ------------ --------------- ----- ------------ --------------- 9807 23 0.921612 1 Kr dzz 18 -0.768264 1 Kr dxx 9808 21 -0.153348 1 Kr dyy 9809 9810 Vector 14 Occ=2.000000D+00 E=-2.695645D+00 9811 MO Center= -7.3D-17, -2.1D-16, 3.7D-17, r^2= 1.1D-01 9812 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9813 ----- ------------ --------------- ----- ------------ --------------- 9814 21 0.955769 1 Kr dyy 18 -0.609973 1 Kr dxx 9815 23 -0.345796 1 Kr dzz 20 -0.328539 1 Kr dxz 9816 9817 Vector 15 Occ=2.000000D+00 E=-6.884183D-01 9818 MO Center= 1.3D-16, -4.3D-16, -1.6D-16, r^2= 8.6D-01 9819 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9820 ----- ------------ --------------- ----- ------------ --------------- 9821 4 0.616566 1 Kr s 3 0.500533 1 Kr s 9822 5 -0.474748 1 Kr s 2 0.170874 1 Kr s 9823 9824 Vector 16 Occ=2.000000D+00 E=-2.247608D-01 9825 MO Center= -2.7D-17, -5.2D-16, 9.3D-17, r^2= 1.4D+00 9826 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9827 ----- ------------ --------------- ----- ------------ --------------- 9828 14 0.701942 1 Kr pz 13 -0.385345 1 Kr py 9829 11 0.346655 1 Kr pz 17 0.302475 1 Kr pz 9830 10 -0.190303 1 Kr py 16 -0.166050 1 Kr py 9831 9832 Vector 17 Occ=2.000000D+00 E=-2.247608D-01 9833 MO Center= 4.6D-16, 4.4D-16, 3.0D-16, r^2= 1.4D+00 9834 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9835 ----- ------------ --------------- ----- ------------ --------------- 9836 13 0.619582 1 Kr py 14 0.400974 1 Kr pz 9837 12 0.335754 1 Kr px 10 0.305982 1 Kr py 9838 16 0.266985 1 Kr py 11 0.198022 1 Kr pz 9839 17 0.172785 1 Kr pz 9 0.165813 1 Kr px 9840 9841 Vector 18 Occ=2.000000D+00 E=-2.247608D-01 9842 MO Center= 5.1D-17, -8.1D-16, -1.2D-16, r^2= 1.4D+00 9843 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9844 ----- ------------ --------------- ----- ------------ --------------- 9845 12 0.726968 1 Kr px 9 0.359014 1 Kr px 9846 13 -0.353582 1 Kr py 15 0.313259 1 Kr px 9847 10 -0.174617 1 Kr py 16 -0.152363 1 Kr py 9848 9849 Vector 19 Occ=0.000000D+00 E= 3.459742D-01 9850 MO Center= -1.6D-14, 9.1D-15, -2.9D-14, r^2= 2.8D+00 9851 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9852 ----- ------------ --------------- ----- ------------ --------------- 9853 5 3.585100 1 Kr s 4 1.910053 1 Kr s 9854 24 -0.732601 1 Kr dxx 27 -0.732601 1 Kr dyy 9855 29 -0.732601 1 Kr dzz 3 -0.302038 1 Kr s 9856 2 0.197325 1 Kr s 9857 9858 Vector 20 Occ=0.000000D+00 E= 3.629020D-01 9859 MO Center= 1.3D-14, -1.0D-14, -7.6D-16, r^2= 3.4D+00 9860 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9861 ----- ------------ --------------- ----- ------------ --------------- 9862 15 -0.991579 1 Kr px 12 0.918568 1 Kr px 9863 16 0.761374 1 Kr py 13 -0.705312 1 Kr py 9864 9 0.316642 1 Kr px 10 -0.243130 1 Kr py 9865 9866 Vector 21 Occ=0.000000D+00 E= 3.629020D-01 9867 MO Center= 1.0D-14, 1.2D-14, 1.8D-14, r^2= 3.4D+00 9868 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9869 ----- ------------ --------------- ----- ------------ --------------- 9870 17 -0.938101 1 Kr pz 14 0.869027 1 Kr pz 9871 16 -0.626149 1 Kr py 13 0.580045 1 Kr py 9872 15 -0.543316 1 Kr px 12 0.503310 1 Kr px 9873 11 0.299564 1 Kr pz 10 0.199949 1 Kr py 9874 9 0.173497 1 Kr px 9875 9876 Vector 22 Occ=0.000000D+00 E= 3.629020D-01 9877 MO Center= -7.2D-15, -1.1D-14, 1.1D-14, r^2= 3.4D+00 9878 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9879 ----- ------------ --------------- ----- ------------ --------------- 9880 17 0.826369 1 Kr pz 16 -0.771710 1 Kr py 9881 14 -0.765522 1 Kr pz 13 0.714887 1 Kr py 9882 15 -0.537464 1 Kr px 12 0.497889 1 Kr px 9883 11 -0.263885 1 Kr pz 10 0.246431 1 Kr py 9884 9 0.171629 1 Kr px 9885 9886 Vector 23 Occ=0.000000D+00 E= 5.753592D-01 9887 MO Center= 4.6D-16, 5.7D-17, -1.0D-17, r^2= 1.2D+00 9888 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9889 ----- ------------ --------------- ----- ------------ --------------- 9890 24 0.975874 1 Kr dxx 27 -0.727462 1 Kr dyy 9891 29 -0.248412 1 Kr dzz 18 -0.236438 1 Kr dxx 9892 21 0.176252 1 Kr dyy 9893 9894 Vector 24 Occ=0.000000D+00 E= 5.753592D-01 9895 MO Center= -4.3D-16, 5.7D-16, 2.7D-16, r^2= 1.2D+00 9896 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9897 ----- ------------ --------------- ----- ------------ --------------- 9898 29 0.984675 1 Kr dzz 27 -0.708696 1 Kr dyy 9899 24 -0.275979 1 Kr dxx 23 -0.238571 1 Kr dzz 9900 21 0.171705 1 Kr dyy 9901 9902 Vector 25 Occ=0.000000D+00 E= 5.753592D-01 9903 MO Center= 1.7D-17, 1.2D-17, 4.3D-16, r^2= 1.2D+00 9904 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9905 ----- ------------ --------------- ----- ------------ --------------- 9906 28 1.607775 1 Kr dyz 26 0.704497 1 Kr dxz 9907 22 -0.389537 1 Kr dyz 20 -0.170688 1 Kr dxz 9908 9909 Vector 26 Occ=0.000000D+00 E= 5.753592D-01 9910 MO Center= -1.8D-16, 5.7D-17, -1.1D-16, r^2= 1.2D+00 9911 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9912 ----- ------------ --------------- ----- ------------ --------------- 9913 26 1.583364 1 Kr dxz 28 -0.710825 1 Kr dyz 9914 20 -0.383623 1 Kr dxz 25 -0.311853 1 Kr dxy 9915 22 0.172221 1 Kr dyz 9916 9917 Vector 27 Occ=0.000000D+00 E= 5.753592D-01 9918 MO Center= -7.7D-17, 5.0D-16, 8.2D-17, r^2= 1.2D+00 9919 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9920 ----- ------------ --------------- ----- ------------ --------------- 9921 25 1.730537 1 Kr dxy 19 -0.419280 1 Kr dxy 9922 26 0.315292 1 Kr dxz 9923 9924 Vector 28 Occ=0.000000D+00 E= 1.898737D+00 9925 MO Center= -8.5D-17, -1.7D-16, 8.3D-17, r^2= 1.7D+00 9926 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9927 ----- ------------ --------------- ----- ------------ --------------- 9928 5 3.987349 1 Kr s 24 -1.958303 1 Kr dxx 9929 27 -1.958303 1 Kr dyy 29 -1.958303 1 Kr dzz 9930 3 -0.998459 1 Kr s 4 -0.541167 1 Kr s 9931 2 -0.166796 1 Kr s 9932 9933 ----------------------- 9934 Performance information 9935 ----------------------- 9936 9937 Timer overhead = 1.00D-07 seconds/call 9938 9939 Nr. of calls CPU time (s) Wall time (s) GFlops 9940 --------------- ------------------- ------------------------------ ------------------- 9941Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 9942dft: 1-e 7 7 7 1.00E-3 1.00E-3 1.00E-3 3.52E-4 3.55E-4 3.59E-4 5.13E-5 0.0 0.0 0.0 9943dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 9944dft: xc 7 7 7 0.83 0.84 0.85 0.85 0.85 0.85 0.12 0.0 0.0 0.0 9945dft:xcrho 56 70 77 0.13 0.13 0.14 0.13 0.13 0.14 1.79E-3 0.0 0.0 0.0 9946dft:tabcd 56 70 77 8.10E-2 8.30E-2 8.70E-2 8.26E-2 8.42E-2 8.62E-2 1.12E-3 0.0 0.0 0.0 9947dft:ebf 56 70 77 4.60E-2 4.85E-2 5.00E-2 4.60E-2 5.05E-2 5.31E-2 6.89E-4 0.0 0.0 0.0 9948dft:excf 56 70 77 2.30E-2 2.65E-2 2.80E-2 2.57E-2 2.75E-2 3.00E-2 3.90E-4 0.0 0.0 0.0 9949dft:diag 8 8 8 1.00E-3 1.50E-3 2.00E-3 1.10E-3 1.10E-3 1.10E-3 1.38E-4 0.0 0.0 0.0 9950dft:vcoul 7 7 7 0.0 0.0 0.0 5.22E-5 5.59E-5 5.89E-5 8.41E-6 0.0 0.0 0.0 9951dft:bld12 7 7 7 9.99E-4 1.00E-3 1.00E-3 8.91E-4 8.93E-4 8.97E-4 1.28E-4 0.0 0.0 0.0 9952dft:diis 7 7 7 2.00E-3 2.00E-3 2.00E-3 3.00E-3 3.00E-3 3.00E-3 4.29E-4 0.0 0.0 0.0 9953dft:fockb 7 7 7 0.84 0.84 0.85 0.85 0.85 0.85 0.12 0.0 0.0 0.0 9954dft:dgemm 57 57 57 2.00E-3 2.00E-3 2.00E-3 2.22E-3 2.29E-3 2.31E-3 4.05E-5 0.0 0.0 0.0 9955dft:scfen 1 1 1 1.00E-3 2.25E-3 3.00E-3 4.51E-3 4.51E-3 4.51E-3 4.51E-3 0.0 0.0 0.0 9956dft:scf 1 1 1 0.97 0.98 0.98 0.99 0.99 0.99 0.99 0.0 0.0 0.0 9957dft:total 1 1 1 0.99 1.0 1.00 1.0 1.0 1.0 1.0 0.0 0.0 0.0 9958 9959 The average no. of pstat calls per process was 3.91D+02 9960 with a timing overhead of 3.91D-05s 9961 9962 9963 Task times cpu: 1.0s wall: 1.0s 9964 9965 9966 NWChem Input Module 9967 ------------------- 9968 9969 9970 9971 NWChem DFT Module 9972 ----------------- 9973 9974 9975 9976 9977 Summary of "ao basis" -> "ao basis" (cartesian) 9978 ------------------------------------------------------------------------------ 9979 Tag Description Shells Functions and Types 9980 ---------------- ------------------------------ ------ --------------------- 9981 Kr user specified 11 29 5s4p2d 9982 9983 9984 Caching 1-el integrals 9985 9986 General Information 9987 ------------------- 9988 SCF calculation type: DFT 9989 Wavefunction type: closed shell. 9990 No. of atoms : 1 9991 No. of electrons : 36 9992 Alpha electrons : 18 9993 Beta electrons : 18 9994 Charge : 0 9995 Spin multiplicity: 1 9996 Use of symmetry is: off; symmetry adaption is: off 9997 Maximum number of iterations: 30 9998 AO basis - number of functions: 29 9999 number of shells: 11 10000 Convergence on energy requested: 1.00D-06 10001 Convergence on density requested: 1.00D-05 10002 Convergence on gradient requested: 5.00D-04 10003 10004 XC Information 10005 -------------- 10006 Slater Exchange Functional 1.000 local 10007 VWN V Correlation Functional 1.000 local 10008 10009 Grid Information 10010 ---------------- 10011 Grid used for XC integration: medium 10012 Radial quadrature: Mura-Knowles 10013 Angular quadrature: Lebedev. 10014 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 10015 --- ---------- --------- --------- --------- 10016 Kr 1.15 112 5.0 590 10017 Grid pruning is: on 10018 Number of quadrature shells: 112 10019 Spatial weights used: Erf1 10020 10021 Convergence Information 10022 ----------------------- 10023 Convergence aids based upon iterative change in 10024 total energy or number of iterations. 10025 Levelshifting, if invoked, occurs when the 10026 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 10027 DIIS, if invoked, will attempt to extrapolate 10028 using up to (NFOCK): 10 stored Fock matrices. 10029 10030 Damping( 0%) Levelshifting(0.5) DIIS 10031 --------------- ------------------- --------------- 10032 dE on: start ASAP start 10033 dE off: 2 iters 30 iters 30 iters 10034 10035 10036 Screening Tolerance Information 10037 ------------------------------- 10038 Density screening/tol_rho: 1.00D-10 10039 AO Gaussian exp screening on grid/accAOfunc: 14 10040 CD Gaussian exp screening on grid/accCDfunc: 20 10041 XC Gaussian exp screening on grid/accXCfunc: 20 10042 Schwarz screening/accCoul: 1.00D-08 10043 10044 ================================== 10045 === Current Density Functional === 10046 ================================== 10047 10048 1.00000000 M06-L Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 10049 10050 Superposition of Atomic Density Guess 10051 ------------------------------------- 10052 10053 Sum of atomic energies: -2751.43658543 10054 10055 Non-variational initial energy 10056 ------------------------------ 10057 10058 Total energy = -2751.436585 10059 1-e energy = -3827.731820 10060 2-e energy = 1076.295235 10061 HOMO = -0.525439 10062 LUMO = 0.441898 10063 10064 Time after variat. SCF: 16.8 10065 Time prior to 1st pass: 16.8 10066 10067 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 10068 Record size in doubles = 12289 No. of grid_pts per rec = 3070 10069 Max. records in memory = 7 Max. recs in file = 253312716 10070 10071 10072 Memory utilization after 1st SCF pass: 10073 Heap Space remaining (MW): 13.02 13016800 10074 Stack Space remaining (MW): 13.11 13106953 10075 10076 convergence iter energy DeltaE RMS-Dens Diis-err time 10077 ---------------- ----- ----------------- --------- --------- --------- ------ 10078 d= 0,ls=0.0,diis 1 -2750.8746220776 -2.75D+03 6.15D-03 2.83D-01 16.9 10079 d= 0,ls=0.0,diis 2 -2750.8771557086 -2.53D-03 1.45D-03 1.52D-03 17.0 10080 d= 0,ls=0.0,diis 3 -2750.8772187830 -6.31D-05 6.64D-04 2.03D-04 17.2 10081 d= 0,ls=0.0,diis 4 -2750.8772395933 -2.08D-05 1.10D-04 5.58D-06 17.3 10082 d= 0,ls=0.0,diis 5 -2750.8772404061 -8.13D-07 9.65D-07 4.93D-10 17.4 10083 10084 10085 Total DFT energy = -2750.877240406120 10086 One electron energy = -3827.168775240591 10087 Coulomb energy = 1169.291288920524 10088 Exchange-Corr. energy = -92.999754086052 10089 Nuclear repulsion energy = 0.000000000000 10090 10091 Numeric. integr. density = 35.999999986870 10092 10093 Total iterative time = 0.6s 10094 10095 10096 10097 DFT Final Molecular Orbital Analysis 10098 ------------------------------------ 10099 10100 Vector 8 Occ=2.000000D+00 E=-7.304314D+00 10101 MO Center= -2.9D-16, -4.1D-17, -2.5D-16, r^2= 9.7D-02 10102 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10103 ----- ------------ --------------- ----- ------------ --------------- 10104 10 0.771718 1 Kr py 9 -0.578670 1 Kr px 10105 11 -0.510710 1 Kr pz 7 -0.318716 1 Kr py 10106 6 0.238988 1 Kr px 8 0.210921 1 Kr pz 10107 10108 Vector 9 Occ=2.000000D+00 E=-7.304314D+00 10109 MO Center= -6.7D-17, 2.2D-16, 2.0D-17, r^2= 9.7D-02 10110 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10111 ----- ------------ --------------- ----- ------------ --------------- 10112 10 0.762272 1 Kr py 11 0.632570 1 Kr pz 10113 9 0.458291 1 Kr px 7 -0.314815 1 Kr py 10114 8 -0.261248 1 Kr pz 6 -0.189272 1 Kr px 10115 10116 Vector 10 Occ=2.000000D+00 E=-3.114763D+00 10117 MO Center= 1.3D-16, 9.3D-17, -1.2D-16, r^2= 1.1D-01 10118 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10119 ----- ------------ --------------- ----- ------------ --------------- 10120 19 1.248734 1 Kr dxy 20 -1.136423 1 Kr dxz 10121 22 0.307776 1 Kr dyz 10122 10123 Vector 11 Occ=2.000000D+00 E=-3.114763D+00 10124 MO Center= -1.7D-17, -2.3D-17, -4.9D-17, r^2= 1.1D-01 10125 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10126 ----- ------------ --------------- ----- ------------ --------------- 10127 20 1.286284 1 Kr dxz 19 1.077198 1 Kr dxy 10128 22 0.382283 1 Kr dyz 10129 10130 Vector 12 Occ=2.000000D+00 E=-3.114763D+00 10131 MO Center= -3.5D-17, -1.3D-16, 8.5D-17, r^2= 1.1D-01 10132 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10133 ----- ------------ --------------- ----- ------------ --------------- 10134 22 1.588792 1 Kr dyz 19 -0.489510 1 Kr dxy 10135 23 0.239332 1 Kr dzz 21 -0.193625 1 Kr dyy 10136 10137 Vector 13 Occ=2.000000D+00 E=-3.114763D+00 10138 MO Center= 4.1D-18, -2.1D-17, 2.2D-17, r^2= 1.1D-01 10139 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10140 ----- ------------ --------------- ----- ------------ --------------- 10141 21 0.852102 1 Kr dyy 23 -0.807839 1 Kr dzz 10142 22 0.432651 1 Kr dyz 10143 10144 Vector 14 Occ=2.000000D+00 E=-3.114763D+00 10145 MO Center= 1.1D-16, 3.0D-17, -1.1D-16, r^2= 1.1D-01 10146 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10147 ----- ------------ --------------- ----- ------------ --------------- 10148 18 0.991417 1 Kr dxx 23 -0.522246 1 Kr dzz 10149 21 -0.469171 1 Kr dyy 10150 10151 Vector 15 Occ=2.000000D+00 E=-8.116899D-01 10152 MO Center= -1.8D-16, 4.1D-16, -3.4D-17, r^2= 8.4D-01 10153 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10154 ----- ------------ --------------- ----- ------------ --------------- 10155 4 0.656504 1 Kr s 3 0.466274 1 Kr s 10156 5 -0.439086 1 Kr s 2 0.169593 1 Kr s 10157 10158 Vector 16 Occ=2.000000D+00 E=-3.152749D-01 10159 MO Center= 4.3D-15, 1.9D-16, 3.0D-15, r^2= 1.2D+00 10160 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10161 ----- ------------ --------------- ----- ------------ --------------- 10162 12 0.800305 1 Kr px 9 0.372457 1 Kr px 10163 13 -0.279996 1 Kr py 15 0.247184 1 Kr px 10164 14 -0.237414 1 Kr pz 10165 10166 Vector 17 Occ=2.000000D+00 E=-3.152749D-01 10167 MO Center= -1.9D-16, 9.0D-16, 7.3D-16, r^2= 1.2D+00 10168 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10169 ----- ------------ --------------- ----- ------------ --------------- 10170 13 0.686434 1 Kr py 14 0.414876 1 Kr pz 10171 12 0.363232 1 Kr px 10 0.319462 1 Kr py 10172 16 0.212013 1 Kr py 11 0.193081 1 Kr pz 10173 9 0.169046 1 Kr px 10174 10175 Vector 18 Occ=2.000000D+00 E=-3.152749D-01 10176 MO Center= -3.5D-16, -5.9D-16, 9.0D-16, r^2= 1.2D+00 10177 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10178 ----- ------------ --------------- ----- ------------ --------------- 10179 14 0.739435 1 Kr pz 13 -0.475038 1 Kr py 10180 11 0.344129 1 Kr pz 17 0.228383 1 Kr pz 10181 10 -0.221080 1 Kr py 10182 10183 Vector 19 Occ=0.000000D+00 E= 3.384806D-01 10184 MO Center= 3.4D-12, 2.3D-12, -2.3D-13, r^2= 2.7D+00 10185 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10186 ----- ------------ --------------- ----- ------------ --------------- 10187 5 3.532367 1 Kr s 4 1.908392 1 Kr s 10188 24 -0.702609 1 Kr dxx 27 -0.702609 1 Kr dyy 10189 29 -0.702609 1 Kr dzz 3 -0.307221 1 Kr s 10190 2 0.193830 1 Kr s 10191 10192 Vector 20 Occ=0.000000D+00 E= 3.387717D-01 10193 MO Center= 2.7D-13, -1.0D-12, 7.1D-13, r^2= 3.6D+00 10194 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10195 ----- ------------ --------------- ----- ------------ --------------- 10196 16 1.010791 1 Kr py 13 -0.881099 1 Kr py 10197 17 -0.719371 1 Kr pz 14 0.627070 1 Kr pz 10198 10 -0.288983 1 Kr py 15 -0.276102 1 Kr px 10199 12 0.240676 1 Kr px 11 0.205666 1 Kr pz 10200 10201 Vector 21 Occ=0.000000D+00 E= 3.387717D-01 10202 MO Center= -3.6D-12, -5.9D-13, 5.6D-13, r^2= 3.6D+00 10203 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10204 ----- ------------ --------------- ----- ------------ --------------- 10205 15 1.240067 1 Kr px 12 -1.080957 1 Kr px 10206 9 -0.354532 1 Kr px 16 0.202411 1 Kr py 10207 17 -0.191541 1 Kr pz 13 -0.176440 1 Kr py 10208 14 0.166965 1 Kr pz 10209 10210 Vector 22 Occ=0.000000D+00 E= 3.387717D-01 10211 MO Center= -3.8D-14, -7.5D-13, -1.0D-12, r^2= 3.6D+00 10212 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10213 ----- ------------ --------------- ----- ------------ --------------- 10214 17 1.030166 1 Kr pz 14 -0.897988 1 Kr pz 10215 16 0.743476 1 Kr py 13 -0.648082 1 Kr py 10216 11 -0.294522 1 Kr pz 10 -0.212558 1 Kr py 10217 10218 Vector 23 Occ=0.000000D+00 E= 5.212463D-01 10219 MO Center= -3.9D-15, -6.6D-16, -1.2D-16, r^2= 1.2D+00 10220 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10221 ----- ------------ --------------- ----- ------------ --------------- 10222 27 -0.915859 1 Kr dyy 24 0.842106 1 Kr dxx 10223 21 0.205833 1 Kr dyy 18 -0.189257 1 Kr dxx 10224 10225 Vector 24 Occ=0.000000D+00 E= 5.212463D-01 10226 MO Center= -8.6D-16, 1.6D-16, -4.0D-16, r^2= 1.2D+00 10227 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10228 ----- ------------ --------------- ----- ------------ --------------- 10229 29 1.015944 1 Kr dzz 24 -0.572890 1 Kr dxx 10230 27 -0.443054 1 Kr dyy 23 -0.228326 1 Kr dzz 10231 10232 Vector 25 Occ=0.000000D+00 E= 5.212463D-01 10233 MO Center= 4.2D-17, -1.4D-16, -2.0D-15, r^2= 1.2D+00 10234 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10235 ----- ------------ --------------- ----- ------------ --------------- 10236 28 1.707976 1 Kr dyz 26 -0.441680 1 Kr dxz 10237 22 -0.383856 1 Kr dyz 10238 10239 Vector 26 Occ=0.000000D+00 E= 5.212463D-01 10240 MO Center= -3.2D-18, -4.1D-17, -1.4D-15, r^2= 1.2D+00 10241 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10242 ----- ------------ --------------- ----- ------------ --------------- 10243 26 1.704975 1 Kr dxz 28 0.438220 1 Kr dyz 10244 20 -0.383181 1 Kr dxz 10245 10246 Vector 27 Occ=0.000000D+00 E= 5.212463D-01 10247 MO Center= 7.4D-17, 8.8D-16, -4.5D-17, r^2= 1.2D+00 10248 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10249 ----- ------------ --------------- ----- ------------ --------------- 10250 25 1.762393 1 Kr dxy 19 -0.396085 1 Kr dxy 10251 10252 Vector 28 Occ=0.000000D+00 E= 1.867679D+00 10253 MO Center= -5.7D-16, -4.8D-17, -2.5D-16, r^2= 1.7D+00 10254 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10255 ----- ------------ --------------- ----- ------------ --------------- 10256 5 4.047003 1 Kr s 24 -1.975442 1 Kr dxx 10257 27 -1.975442 1 Kr dyy 29 -1.975442 1 Kr dzz 10258 3 -0.932223 1 Kr s 4 -0.523186 1 Kr s 10259 2 -0.162186 1 Kr s 10260 10261 ----------------------- 10262 Performance information 10263 ----------------------- 10264 10265 Timer overhead = 5.00D-07 seconds/call 10266 10267 Nr. of calls CPU time (s) Wall time (s) GFlops 10268 --------------- ------------------- ------------------------------ ------------------- 10269Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 10270dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.56E-4 2.57E-4 2.58E-4 5.16E-5 0.0 0.0 0.0 10271dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 10272dft: xc 5 5 5 0.60 0.61 0.61 0.61 0.61 0.61 0.12 0.0 0.0 0.0 10273dft:xcrho 45 50 55 9.40E-2 9.70E-2 0.10 9.47E-2 9.71E-2 1.00E-1 1.82E-3 0.0 0.0 0.0 10274dft:tabcd 45 50 55 5.60E-2 6.05E-2 6.20E-2 6.03E-2 6.17E-2 6.36E-2 1.16E-3 0.0 0.0 0.0 10275dft:ebf 45 50 55 3.30E-2 3.85E-2 4.60E-2 3.44E-2 3.66E-2 3.89E-2 7.07E-4 0.0 0.0 0.0 10276dft:excf 45 50 55 1.70E-2 1.90E-2 2.00E-2 1.80E-2 1.94E-2 2.13E-2 3.87E-4 0.0 0.0 0.0 10277dft:diag 6 6 6 0.0 0.0 0.0 8.19E-4 8.22E-4 8.23E-4 1.37E-4 0.0 0.0 0.0 10278dft:vcoul 5 5 5 0.0 0.0 0.0 3.77E-5 3.95E-5 4.22E-5 8.44E-6 0.0 0.0 0.0 10279dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 6.36E-4 6.37E-4 6.39E-4 1.28E-4 0.0 0.0 0.0 10280dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 2.14E-3 2.14E-3 2.14E-3 4.28E-4 0.0 0.0 0.0 10281dft:fockb 5 5 5 0.61 0.61 0.61 0.61 0.61 0.61 0.12 0.0 0.0 0.0 10282dft:dgemm 41 41 41 1.00E-3 1.75E-3 2.00E-3 1.61E-3 1.65E-3 1.67E-3 4.08E-5 0.0 0.0 0.0 10283dft:scfen 1 1 1 2.00E-3 2.75E-3 3.00E-3 4.45E-3 4.45E-3 4.45E-3 4.45E-3 0.0 0.0 0.0 10284dft:scf 1 1 1 0.74 0.74 0.74 0.75 0.75 0.75 0.75 0.0 0.0 0.0 10285dft:total 1 1 1 0.76 0.76 0.76 0.77 0.77 0.77 0.77 0.0 0.0 0.0 10286 10287 The average no. of pstat calls per process was 2.81D+02 10288 with a timing overhead of 1.40D-04s 10289 10290 10291 Task times cpu: 0.8s wall: 0.8s 10292 10293 10294 NWChem Input Module 10295 ------------------- 10296 10297 10298 10299 NWChem DFT Module 10300 ----------------- 10301 10302 10303 10304 10305 Summary of "ao basis" -> "ao basis" (cartesian) 10306 ------------------------------------------------------------------------------ 10307 Tag Description Shells Functions and Types 10308 ---------------- ------------------------------ ------ --------------------- 10309 Kr user specified 11 29 5s4p2d 10310 10311 10312 Caching 1-el integrals 10313 10314 General Information 10315 ------------------- 10316 SCF calculation type: DFT 10317 Wavefunction type: closed shell. 10318 No. of atoms : 1 10319 No. of electrons : 36 10320 Alpha electrons : 18 10321 Beta electrons : 18 10322 Charge : 0 10323 Spin multiplicity: 1 10324 Use of symmetry is: off; symmetry adaption is: off 10325 Maximum number of iterations: 30 10326 AO basis - number of functions: 29 10327 number of shells: 11 10328 Convergence on energy requested: 1.00D-06 10329 Convergence on density requested: 1.00D-05 10330 Convergence on gradient requested: 5.00D-04 10331 10332 XC Information 10333 -------------- 10334 Slater Exchange Functional 1.000 local 10335 VWN V Correlation Functional 1.000 local 10336 10337 Grid Information 10338 ---------------- 10339 Grid used for XC integration: medium 10340 Radial quadrature: Mura-Knowles 10341 Angular quadrature: Lebedev. 10342 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 10343 --- ---------- --------- --------- --------- 10344 Kr 1.15 112 5.0 590 10345 Grid pruning is: on 10346 Number of quadrature shells: 112 10347 Spatial weights used: Erf1 10348 10349 Convergence Information 10350 ----------------------- 10351 Convergence aids based upon iterative change in 10352 total energy or number of iterations. 10353 Levelshifting, if invoked, occurs when the 10354 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 10355 DIIS, if invoked, will attempt to extrapolate 10356 using up to (NFOCK): 10 stored Fock matrices. 10357 10358 Damping( 0%) Levelshifting(0.5) DIIS 10359 --------------- ------------------- --------------- 10360 dE on: start ASAP start 10361 dE off: 2 iters 30 iters 30 iters 10362 10363 10364 Screening Tolerance Information 10365 ------------------------------- 10366 Density screening/tol_rho: 1.00D-10 10367 AO Gaussian exp screening on grid/accAOfunc: 14 10368 CD Gaussian exp screening on grid/accCDfunc: 20 10369 XC Gaussian exp screening on grid/accXCfunc: 20 10370 Schwarz screening/accCoul: 1.00D-08 10371 10372 ================================== 10373 === Current Density Functional === 10374 ================================== 10375 10376 0.54000002 Hartree-Fock Exchange 10377 1.00000000 M06-2X Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 10378 10379 Superposition of Atomic Density Guess 10380 ------------------------------------- 10381 10382 Sum of atomic energies: -2751.43658543 10383 10384 Non-variational initial energy 10385 ------------------------------ 10386 10387 Total energy = -2751.436585 10388 1-e energy = -3827.731820 10389 2-e energy = 1076.295235 10390 HOMO = -0.525439 10391 LUMO = 0.441898 10392 10393 Time after variat. SCF: 17.6 10394 Time prior to 1st pass: 17.6 10395 10396 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 10397 Record size in doubles = 12289 No. of grid_pts per rec = 3070 10398 Max. records in memory = 7 Max. recs in file = 253312716 10399 10400 10401 Memory utilization after 1st SCF pass: 10402 Heap Space remaining (MW): 13.02 13016800 10403 Stack Space remaining (MW): 13.11 13106953 10404 10405 convergence iter energy DeltaE RMS-Dens Diis-err time 10406 ---------------- ----- ----------------- --------- --------- --------- ------ 10407 d= 0,ls=0.0,diis 1 -2751.0586771779 -2.75D+03 8.29D-03 1.95D+00 17.7 10408 d= 0,ls=0.0,diis 2 -2751.0619698840 -3.29D-03 1.09D-03 5.41D-04 17.8 10409 d= 0,ls=0.0,diis 3 -2751.0620063611 -3.65D-05 3.82D-04 7.65D-05 18.0 10410 d= 0,ls=0.0,diis 4 -2751.0620151874 -8.83D-06 3.02D-05 4.46D-07 18.1 10411 d= 0,ls=0.0,diis 5 -2751.0620152437 -5.63D-08 1.94D-06 6.38D-10 18.3 10412 10413 10414 Total DFT energy = -2751.062015243728 10415 One electron energy = -3827.154850931508 10416 Coulomb energy = 1169.267857244791 10417 Exchange-Corr. energy = -93.175021557011 10418 Nuclear repulsion energy = 0.000000000000 10419 10420 Numeric. integr. density = 35.999999986333 10421 10422 Total iterative time = 0.7s 10423 10424 10425 10426 DFT Final Molecular Orbital Analysis 10427 ------------------------------------ 10428 10429 Vector 8 Occ=2.000000D+00 E=-7.688446D+00 10430 MO Center= -9.8D-17, -7.7D-17, 1.2D-16, r^2= 9.7D-02 10431 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10432 ----- ------------ --------------- ----- ------------ --------------- 10433 9 0.742584 1 Kr px 11 0.640640 1 Kr pz 10434 10 -0.479233 1 Kr py 6 -0.306555 1 Kr px 10435 8 -0.264470 1 Kr pz 7 0.197838 1 Kr py 10436 10437 Vector 9 Occ=2.000000D+00 E=-7.688446D+00 10438 MO Center= 1.8D-16, 3.8D-16, 1.0D-16, r^2= 9.7D-02 10439 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10440 ----- ------------ --------------- ----- ------------ --------------- 10441 10 0.931525 1 Kr py 11 0.555866 1 Kr pz 10442 7 -0.384554 1 Kr py 8 -0.229474 1 Kr pz 10443 10444 Vector 10 Occ=2.000000D+00 E=-3.461346D+00 10445 MO Center= -4.0D-17, 4.2D-17, -2.1D-17, r^2= 1.1D-01 10446 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10447 ----- ------------ --------------- ----- ------------ --------------- 10448 20 1.518302 1 Kr dxz 22 -0.623505 1 Kr dyz 10449 19 -0.501606 1 Kr dxy 10450 10451 Vector 11 Occ=2.000000D+00 E=-3.461346D+00 10452 MO Center= -2.3D-17, 1.0D-18, -1.3D-16, r^2= 1.1D-01 10453 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10454 ----- ------------ --------------- ----- ------------ --------------- 10455 22 1.144665 1 Kr dyz 19 0.975531 1 Kr dxy 10456 20 0.809836 1 Kr dxz 10457 10458 Vector 12 Occ=2.000000D+00 E=-3.461346D+00 10459 MO Center= -3.8D-17, 9.6D-18, 7.0D-17, r^2= 1.1D-01 10460 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10461 ----- ------------ --------------- ----- ------------ --------------- 10462 21 0.955406 1 Kr dyy 23 -0.680460 1 Kr dzz 10463 18 -0.274947 1 Kr dxx 22 -0.218293 1 Kr dyz 10464 10465 Vector 13 Occ=2.000000D+00 E=-3.461346D+00 10466 MO Center= -6.3D-17, 2.2D-16, -1.1D-16, r^2= 1.1D-01 10467 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10468 ----- ------------ --------------- ----- ------------ --------------- 10469 19 1.151862 1 Kr dxy 22 -0.921504 1 Kr dyz 10470 18 -0.487646 1 Kr dxx 23 0.383453 1 Kr dzz 10471 10472 Vector 14 Occ=2.000000D+00 E=-3.461346D+00 10473 MO Center= 3.4D-16, 1.2D-16, 9.1D-18, r^2= 1.1D-01 10474 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10475 ----- ------------ --------------- ----- ------------ --------------- 10476 18 0.820824 1 Kr dxx 19 0.649120 1 Kr dxy 10477 22 -0.609831 1 Kr dyz 23 -0.602685 1 Kr dzz 10478 21 -0.218139 1 Kr dyy 10479 10480 Vector 15 Occ=2.000000D+00 E=-9.570925D-01 10481 MO Center= 6.2D-17, -4.1D-16, -1.7D-16, r^2= 8.4D-01 10482 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10483 ----- ------------ --------------- ----- ------------ --------------- 10484 4 0.650982 1 Kr s 3 0.483153 1 Kr s 10485 5 -0.446120 1 Kr s 2 0.169929 1 Kr s 10486 10487 Vector 16 Occ=2.000000D+00 E=-4.146851D-01 10488 MO Center= -6.5D-16, -1.9D-15, 2.7D-17, r^2= 1.3D+00 10489 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10490 ----- ------------ --------------- ----- ------------ --------------- 10491 12 0.833735 1 Kr px 9 0.388274 1 Kr px 10492 15 0.264184 1 Kr px 14 -0.254262 1 Kr pz 10493 10494 Vector 17 Occ=2.000000D+00 E=-4.146851D-01 10495 MO Center= -2.6D-16, -2.9D-16, -4.0D-16, r^2= 1.3D+00 10496 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10497 ----- ------------ --------------- ----- ------------ --------------- 10498 14 0.836895 1 Kr pz 11 0.389745 1 Kr pz 10499 17 0.265186 1 Kr pz 12 0.248320 1 Kr px 10500 10501 Vector 18 Occ=2.000000D+00 E=-4.146851D-01 10502 MO Center= 2.9D-16, 1.2D-15, -4.3D-17, r^2= 1.3D+00 10503 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10504 ----- ------------ --------------- ----- ------------ --------------- 10505 13 0.868930 1 Kr py 10 0.404664 1 Kr py 10506 16 0.275336 1 Kr py 10507 10508 Vector 19 Occ=0.000000D+00 E= 3.577988D-01 10509 MO Center= 1.3D-14, -1.1D-15, -1.2D-15, r^2= 3.6D+00 10510 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10511 ----- ------------ --------------- ----- ------------ --------------- 10512 15 1.260059 1 Kr px 12 -1.103204 1 Kr px 10513 9 -0.362417 1 Kr px 10514 10515 Vector 20 Occ=0.000000D+00 E= 3.577988D-01 10516 MO Center= 7.2D-16, 9.3D-16, 5.9D-15, r^2= 3.6D+00 10517 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10518 ----- ------------ --------------- ----- ------------ --------------- 10519 17 1.251590 1 Kr pz 14 -1.095789 1 Kr pz 10520 11 -0.359981 1 Kr pz 16 0.168077 1 Kr py 10521 10522 Vector 21 Occ=0.000000D+00 E= 3.577988D-01 10523 MO Center= -1.5D-15, -2.1D-14, 2.9D-15, r^2= 3.6D+00 10524 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10525 ----- ------------ --------------- ----- ------------ --------------- 10526 16 1.254576 1 Kr py 13 -1.098403 1 Kr py 10527 10 -0.360840 1 Kr py 17 -0.177349 1 Kr pz 10528 14 0.155272 1 Kr pz 10529 10530 Vector 22 Occ=0.000000D+00 E= 3.725974D-01 10531 MO Center= -1.1D-14, 2.0D-14, -7.0D-15, r^2= 2.8D+00 10532 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10533 ----- ------------ --------------- ----- ------------ --------------- 10534 5 3.615877 1 Kr s 4 1.896373 1 Kr s 10535 24 -0.744211 1 Kr dxx 27 -0.744211 1 Kr dyy 10536 29 -0.744211 1 Kr dzz 3 -0.316944 1 Kr s 10537 2 0.190533 1 Kr s 10538 10539 Vector 23 Occ=0.000000D+00 E= 5.992486D-01 10540 MO Center= -6.6D-16, 6.8D-17, -3.4D-17, r^2= 1.2D+00 10541 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10542 ----- ------------ --------------- ----- ------------ --------------- 10543 24 0.835384 1 Kr dxx 29 -0.836796 1 Kr dzz 10544 28 -0.406308 1 Kr dyz 25 -0.292501 1 Kr dxy 10545 26 -0.263856 1 Kr dxz 18 -0.183733 1 Kr dxx 10546 23 0.184044 1 Kr dzz 10547 10548 Vector 24 Occ=0.000000D+00 E= 5.992486D-01 10549 MO Center= -3.7D-17, 5.7D-17, -1.4D-16, r^2= 1.2D+00 10550 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10551 ----- ------------ --------------- ----- ------------ --------------- 10552 27 0.963689 1 Kr dyy 25 0.527733 1 Kr dxy 10553 29 -0.498105 1 Kr dzz 24 -0.465584 1 Kr dxx 10554 28 -0.224736 1 Kr dyz 21 -0.211952 1 Kr dyy 10555 10556 Vector 25 Occ=0.000000D+00 E= 5.992486D-01 10557 MO Center= 1.4D-16, 3.9D-17, -9.4D-17, r^2= 1.2D+00 10558 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10559 ----- ------------ --------------- ----- ------------ --------------- 10560 26 1.689855 1 Kr dxz 20 -0.371664 1 Kr dxz 10561 28 0.361901 1 Kr dyz 29 -0.194366 1 Kr dzz 10562 24 0.161389 1 Kr dxx 10563 10564 Vector 26 Occ=0.000000D+00 E= 5.992486D-01 10565 MO Center= -1.6D-16, 2.3D-16, 3.2D-17, r^2= 1.2D+00 10566 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10567 ----- ------------ --------------- ----- ------------ --------------- 10568 28 1.632186 1 Kr dyz 26 -0.435377 1 Kr dxz 10569 22 -0.358981 1 Kr dyz 25 0.322653 1 Kr dxy 10570 29 -0.222608 1 Kr dzz 24 0.161567 1 Kr dxx 10571 10572 Vector 27 Occ=0.000000D+00 E= 5.992486D-01 10573 MO Center= 1.9D-16, 1.7D-15, -1.9D-17, r^2= 1.2D+00 10574 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10575 ----- ------------ --------------- ----- ------------ --------------- 10576 25 1.627342 1 Kr dxy 19 -0.357915 1 Kr dxy 10577 27 -0.324511 1 Kr dyy 28 -0.325364 1 Kr dyz 10578 24 0.268390 1 Kr dxx 10579 10580 Vector 28 Occ=0.000000D+00 E= 1.910078D+00 10581 MO Center= -1.9D-17, -4.8D-17, -1.0D-16, r^2= 1.7D+00 10582 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10583 ----- ------------ --------------- ----- ------------ --------------- 10584 5 3.973418 1 Kr s 24 -1.961003 1 Kr dxx 10585 27 -1.961003 1 Kr dyy 29 -1.961003 1 Kr dzz 10586 3 -0.926286 1 Kr s 4 -0.563070 1 Kr s 10587 2 -0.169373 1 Kr s 10588 10589 ----------------------- 10590 Performance information 10591 ----------------------- 10592 10593 Timer overhead = 1.00D-07 seconds/call 10594 10595 Nr. of calls CPU time (s) Wall time (s) GFlops 10596 --------------- ------------------- ------------------------------ ------------------- 10597Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 10598dft: 1-e 5 5 5 0.0 0.0 0.0 2.48E-4 2.49E-4 2.51E-4 5.02E-5 0.0 0.0 0.0 10599dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 10600dft: xc 5 5 5 0.68 0.69 0.69 0.69 0.69 0.69 0.14 0.0 0.0 0.0 10601dft:xcrho 40 50 55 9.30E-2 9.47E-2 9.70E-2 9.41E-2 9.64E-2 9.87E-2 1.79E-3 0.0 0.0 0.0 10602dft:tabcd 40 50 55 5.90E-2 6.25E-2 6.50E-2 5.94E-2 6.18E-2 6.42E-2 1.17E-3 0.0 0.0 0.0 10603dft:ebf 40 50 55 3.70E-2 3.85E-2 4.00E-2 3.40E-2 3.65E-2 3.88E-2 7.05E-4 0.0 0.0 0.0 10604dft:excf 40 50 55 1.40E-2 1.60E-2 1.80E-2 1.46E-2 1.57E-2 1.65E-2 3.00E-4 0.0 0.0 0.0 10605dft:diag 6 6 6 9.99E-4 1.00E-3 1.00E-3 8.21E-4 8.22E-4 8.24E-4 1.37E-4 0.0 0.0 0.0 10606dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.96E-5 4.12E-5 8.25E-6 0.0 0.0 0.0 10607dft:bld12 5 5 5 0.0 0.0 0.0 6.29E-4 6.30E-4 6.31E-4 1.26E-4 0.0 0.0 0.0 10608dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.12E-3 2.12E-3 2.12E-3 4.25E-4 0.0 0.0 0.0 10609dft:fockb 5 5 5 0.68 0.69 0.69 0.69 0.69 0.69 0.14 0.0 0.0 0.0 10610dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 1.60E-3 1.64E-3 1.66E-3 4.05E-5 0.0 0.0 0.0 10611dft:scfen 1 1 1 2.00E-3 4.00E-3 5.00E-3 4.43E-3 4.43E-3 4.43E-3 4.43E-3 0.0 0.0 0.0 10612dft:scf 1 1 1 0.82 0.82 0.83 0.83 0.83 0.83 0.83 0.0 0.0 0.0 10613dft:total 1 1 1 0.84 0.84 0.85 0.85 0.85 0.85 0.85 0.0 0.0 0.0 10614 10615 The average no. of pstat calls per process was 2.81D+02 10616 with a timing overhead of 2.81D-05s 10617 10618 10619 Task times cpu: 0.8s wall: 0.9s 10620 10621 10622 NWChem Input Module 10623 ------------------- 10624 10625 10626 10627 NWChem DFT Module 10628 ----------------- 10629 10630 10631 10632 10633 Summary of "ao basis" -> "ao basis" (cartesian) 10634 ------------------------------------------------------------------------------ 10635 Tag Description Shells Functions and Types 10636 ---------------- ------------------------------ ------ --------------------- 10637 Kr user specified 11 29 5s4p2d 10638 10639 10640 Caching 1-el integrals 10641 10642 General Information 10643 ------------------- 10644 SCF calculation type: DFT 10645 Wavefunction type: closed shell. 10646 No. of atoms : 1 10647 No. of electrons : 36 10648 Alpha electrons : 18 10649 Beta electrons : 18 10650 Charge : 0 10651 Spin multiplicity: 1 10652 Use of symmetry is: off; symmetry adaption is: off 10653 Maximum number of iterations: 30 10654 AO basis - number of functions: 29 10655 number of shells: 11 10656 Convergence on energy requested: 1.00D-06 10657 Convergence on density requested: 1.00D-05 10658 Convergence on gradient requested: 5.00D-04 10659 10660 XC Information 10661 -------------- 10662 Slater Exchange Functional 1.000 local 10663 VWN V Correlation Functional 1.000 local 10664 10665 Grid Information 10666 ---------------- 10667 Grid used for XC integration: medium 10668 Radial quadrature: Mura-Knowles 10669 Angular quadrature: Lebedev. 10670 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 10671 --- ---------- --------- --------- --------- 10672 Kr 1.15 112 5.0 590 10673 Grid pruning is: on 10674 Number of quadrature shells: 112 10675 Spatial weights used: Erf1 10676 10677 Convergence Information 10678 ----------------------- 10679 Convergence aids based upon iterative change in 10680 total energy or number of iterations. 10681 Levelshifting, if invoked, occurs when the 10682 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 10683 DIIS, if invoked, will attempt to extrapolate 10684 using up to (NFOCK): 10 stored Fock matrices. 10685 10686 Damping( 0%) Levelshifting(0.5) DIIS 10687 --------------- ------------------- --------------- 10688 dE on: start ASAP start 10689 dE off: 2 iters 30 iters 30 iters 10690 10691 10692 Screening Tolerance Information 10693 ------------------------------- 10694 Density screening/tol_rho: 1.00D-10 10695 AO Gaussian exp screening on grid/accAOfunc: 14 10696 CD Gaussian exp screening on grid/accCDfunc: 20 10697 XC Gaussian exp screening on grid/accXCfunc: 20 10698 Schwarz screening/accCoul: 1.00D-08 10699 10700 ================================== 10701 === Current Density Functional === 10702 ================================== 10703 10704 1.00000000 M06-HF Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 10705 10706 Superposition of Atomic Density Guess 10707 ------------------------------------- 10708 10709 Sum of atomic energies: -2751.43658543 10710 10711 Non-variational initial energy 10712 ------------------------------ 10713 10714 Total energy = -2751.436585 10715 1-e energy = -3827.731820 10716 2-e energy = 1076.295235 10717 HOMO = -0.525439 10718 LUMO = 0.441898 10719 10720 Time after variat. SCF: 18.4 10721 Time prior to 1st pass: 18.4 10722 10723 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 10724 Record size in doubles = 12289 No. of grid_pts per rec = 3070 10725 Max. records in memory = 7 Max. recs in file = 253312716 10726 10727 10728 Memory utilization after 1st SCF pass: 10729 Heap Space remaining (MW): 13.02 13016800 10730 Stack Space remaining (MW): 13.11 13106953 10731 10732 convergence iter energy DeltaE RMS-Dens Diis-err time 10733 ---------------- ----- ----------------- --------- --------- --------- ------ 10734 d= 0,ls=0.0,diis 1 -2657.4216992103 -2.66D+03 2.37D-01 1.11D+02 18.5 10735 d= 0,ls=0.0,diis 2 -2656.0279193856 1.39D+00 2.65D-01 3.40D+01 18.7 10736 d= 0,ls=0.0,diis 3 -2656.9563030054 -9.28D-01 1.89D-01 9.07D+00 18.8 10737 d= 0,ls=0.0,diis 4 -2658.1074688356 -1.15D+00 4.65D-02 2.28D+00 18.9 10738 d= 0,ls=0.0,diis 5 -2658.3662574764 -2.59D-01 5.49D-03 1.03D-01 19.0 10739 Resetting Diis 10740 d= 0,ls=0.0,diis 6 -2658.3724234936 -6.17D-03 5.13D-03 1.72D-02 19.2 10741 d= 0,ls=0.0,diis 7 -2658.3741401185 -1.72D-03 2.23D-03 4.06D-04 19.3 10742 d= 0,ls=0.0,diis 8 -2658.3739733365 1.67D-04 1.43D-03 2.00D-03 19.4 10743 d= 0,ls=0.0,diis 9 -2658.3741939466 -2.21D-04 1.07D-04 4.30D-06 19.5 10744 d= 0,ls=0.0,diis 10 -2658.3741946573 -7.11D-07 1.28D-05 1.11D-07 19.6 10745 d= 0,ls=0.0,diis 11 -2658.3741946720 -1.46D-08 1.50D-06 1.71D-09 19.8 10746 10747 10748 Total DFT energy = -2658.374194671978 10749 One electron energy = -3791.504812628978 10750 Coulomb energy = 1132.842203081122 10751 Exchange-Corr. energy = 0.288414875878 10752 Nuclear repulsion energy = 0.000000000000 10753 10754 Numeric. integr. density = 35.999999951889 10755 10756 Total iterative time = 1.3s 10757 10758 10759 10760 DFT Final Molecular Orbital Analysis 10761 ------------------------------------ 10762 10763 Vector 8 Occ=2.000000D+00 E=-5.365579D+00 10764 MO Center= -1.8D-16, -2.0D-16, 1.0D-17, r^2= 1.1D-01 10765 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10766 ----- ------------ --------------- ----- ------------ --------------- 10767 11 0.754930 1 Kr pz 10 -0.528828 1 Kr py 10768 9 0.508433 1 Kr px 8 -0.324719 1 Kr pz 10769 7 0.227466 1 Kr py 6 -0.218693 1 Kr px 10770 10771 Vector 9 Occ=2.000000D+00 E=-5.365579D+00 10772 MO Center= -1.5D-16, 1.5D-16, 5.9D-17, r^2= 1.1D-01 10773 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10774 ----- ------------ --------------- ----- ------------ --------------- 10775 11 -0.709002 1 Kr pz 9 0.700519 1 Kr px 10776 10 -0.338635 1 Kr py 8 0.304964 1 Kr pz 10777 6 -0.301315 1 Kr px 10778 10779 Vector 10 Occ=2.000000D+00 E=-1.761683D+00 10780 MO Center= -1.0D-16, -7.1D-18, 2.9D-17, r^2= 1.3D-01 10781 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10782 ----- ------------ --------------- ----- ------------ --------------- 10783 22 1.187910 1 Kr dyz 20 -1.053647 1 Kr dxz 10784 19 0.559020 1 Kr dxy 10785 10786 Vector 11 Occ=2.000000D+00 E=-1.761683D+00 10787 MO Center= -6.6D-17, -1.0D-16, -2.7D-17, r^2= 1.3D-01 10788 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10789 ----- ------------ --------------- ----- ------------ --------------- 10790 19 1.565488 1 Kr dxy 20 0.500379 1 Kr dxz 10791 22 -0.309382 1 Kr dyz 25 0.172705 1 Kr dxy 10792 10793 Vector 12 Occ=2.000000D+00 E=-1.761683D+00 10794 MO Center= -2.6D-17, -8.9D-18, 8.4D-17, r^2= 1.3D-01 10795 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10796 ----- ------------ --------------- ----- ------------ --------------- 10797 20 1.216548 1 Kr dxz 22 1.155839 1 Kr dyz 10798 19 -0.152291 1 Kr dxy 10799 10800 Vector 13 Occ=2.000000D+00 E=-1.761683D+00 10801 MO Center= -6.7D-18, 3.6D-17, 4.5D-17, r^2= 1.3D-01 10802 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10803 ----- ------------ --------------- ----- ------------ --------------- 10804 21 0.960293 1 Kr dyy 18 -0.547750 1 Kr dxx 10805 23 -0.412543 1 Kr dzz 19 0.237819 1 Kr dxy 10806 10807 Vector 14 Occ=2.000000D+00 E=-1.761683D+00 10808 MO Center= 5.6D-17, -1.4D-18, -1.1D-17, r^2= 1.3D-01 10809 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10810 ----- ------------ --------------- ----- ------------ --------------- 10811 23 -0.879769 1 Kr dzz 18 0.800413 1 Kr dxx 10812 10813 Vector 15 Occ=2.000000D+00 E=-3.727596D-01 10814 MO Center= 8.4D-17, 8.9D-17, 2.4D-16, r^2= 9.0D-01 10815 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10816 ----- ------------ --------------- ----- ------------ --------------- 10817 3 0.584671 1 Kr s 4 0.521882 1 Kr s 10818 5 -0.444056 1 Kr s 2 0.178326 1 Kr s 10819 10820 Vector 16 Occ=2.000000D+00 E=-5.736821D-03 10821 MO Center= 5.6D-17, -9.7D-17, -4.5D-16, r^2= 1.8D+00 10822 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10823 ----- ------------ --------------- ----- ------------ --------------- 10824 14 0.533248 1 Kr pz 17 0.432079 1 Kr pz 10825 11 0.312526 1 Kr pz 12 -0.268568 1 Kr px 10826 13 0.233725 1 Kr py 15 -0.217615 1 Kr px 10827 16 0.189382 1 Kr py 9 -0.157402 1 Kr px 10828 10829 Vector 17 Occ=2.000000D+00 E=-5.736821D-03 10830 MO Center= -1.7D-16, 1.5D-17, -9.5D-17, r^2= 1.8D+00 10831 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10832 ----- ------------ --------------- ----- ------------ --------------- 10833 12 0.580413 1 Kr px 15 0.470296 1 Kr px 10834 9 0.340168 1 Kr px 14 0.265480 1 Kr pz 10835 17 0.215113 1 Kr pz 11 0.155592 1 Kr pz 10836 10837 Vector 18 Occ=2.000000D+00 E=-5.736821D-03 10838 MO Center= 1.8D-16, 3.0D-16, 4.0D-16, r^2= 1.8D+00 10839 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10840 ----- ------------ --------------- ----- ------------ --------------- 10841 13 0.593912 1 Kr py 16 0.481234 1 Kr py 10842 10 0.348080 1 Kr py 14 -0.237227 1 Kr pz 10843 17 -0.192220 1 Kr pz 10844 10845 Vector 19 Occ=0.000000D+00 E= 4.275878D-01 10846 MO Center= -4.0D-15, -4.6D-15, 7.5D-15, r^2= 2.8D+00 10847 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10848 ----- ------------ --------------- ----- ------------ --------------- 10849 5 3.660111 1 Kr s 4 1.913989 1 Kr s 10850 24 -0.777691 1 Kr dxx 27 -0.777691 1 Kr dyy 10851 29 -0.777691 1 Kr dzz 3 -0.288439 1 Kr s 10852 2 0.211980 1 Kr s 10853 10854 Vector 20 Occ=0.000000D+00 E= 4.438896D-01 10855 MO Center= 6.0D-15, 1.1D-16, -2.8D-15, r^2= 3.1D+00 10856 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10857 ----- ------------ --------------- ----- ------------ --------------- 10858 12 1.143565 1 Kr px 15 -1.082099 1 Kr px 10859 14 -0.525259 1 Kr pz 17 0.497027 1 Kr pz 10860 9 0.445852 1 Kr px 11 -0.204788 1 Kr pz 10861 10862 Vector 21 Occ=0.000000D+00 E= 4.438896D-01 10863 MO Center= -2.3D-15, 5.5D-16, -5.1D-15, r^2= 3.1D+00 10864 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10865 ----- ------------ --------------- ----- ------------ --------------- 10866 14 1.137016 1 Kr pz 17 -1.075903 1 Kr pz 10867 12 0.524541 1 Kr px 15 -0.496348 1 Kr px 10868 11 0.443299 1 Kr pz 9 0.204508 1 Kr px 10869 10870 Vector 22 Occ=0.000000D+00 E= 4.438896D-01 10871 MO Center= 1.7D-16, 3.9D-15, 4.8D-16, r^2= 3.1D+00 10872 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10873 ----- ------------ --------------- ----- ------------ --------------- 10874 13 1.252008 1 Kr py 16 -1.184714 1 Kr py 10875 10 0.488132 1 Kr py 7 -0.162129 1 Kr py 10876 10877 Vector 23 Occ=0.000000D+00 E= 7.060881D-01 10878 MO Center= 7.8D-17, -1.7D-16, -5.2D-17, r^2= 1.2D+00 10879 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10880 ----- ------------ --------------- ----- ------------ --------------- 10881 26 0.940543 1 Kr dxz 25 -0.836958 1 Kr dxy 10882 24 0.692960 1 Kr dxx 29 -0.393772 1 Kr dzz 10883 27 -0.299188 1 Kr dyy 20 -0.281049 1 Kr dxz 10884 19 0.250096 1 Kr dxy 28 0.221896 1 Kr dyz 10885 18 -0.207067 1 Kr dxx 10886 10887 Vector 24 Occ=0.000000D+00 E= 7.060881D-01 10888 MO Center= -1.6D-16, 5.4D-16, -6.0D-16, r^2= 1.2D+00 10889 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10890 ----- ------------ --------------- ----- ------------ --------------- 10891 28 1.711929 1 Kr dyz 22 -0.511551 1 Kr dyz 10892 25 0.281603 1 Kr dxy 26 -0.210499 1 Kr dxz 10893 10894 Vector 25 Occ=0.000000D+00 E= 7.060881D-01 10895 MO Center= -2.5D-16, -9.9D-17, -4.1D-17, r^2= 1.2D+00 10896 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10897 ----- ------------ --------------- ----- ------------ --------------- 10898 25 1.382158 1 Kr dxy 26 1.056954 1 Kr dxz 10899 19 -0.413010 1 Kr dxy 20 -0.315834 1 Kr dxz 10900 10901 Vector 26 Occ=0.000000D+00 E= 7.060881D-01 10902 MO Center= 2.3D-16, 1.4D-16, 1.3D-16, r^2= 1.2D+00 10903 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10904 ----- ------------ --------------- ----- ------------ --------------- 10905 26 1.017600 1 Kr dxz 24 -0.706677 1 Kr dxx 10906 25 -0.594315 1 Kr dxy 29 0.543724 1 Kr dzz 10907 20 -0.304075 1 Kr dxz 28 0.228026 1 Kr dyz 10908 18 0.211166 1 Kr dxx 19 0.177591 1 Kr dxy 10909 23 -0.162473 1 Kr dzz 27 0.162953 1 Kr dyy 10910 10911 Vector 27 Occ=0.000000D+00 E= 7.060881D-01 10912 MO Center= 1.7D-17, -3.4D-16, 2.9D-17, r^2= 1.2D+00 10913 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10914 ----- ------------ --------------- ----- ------------ --------------- 10915 27 0.948765 1 Kr dyy 29 -0.746411 1 Kr dzz 10916 21 -0.283506 1 Kr dyy 23 0.223039 1 Kr dzz 10917 28 0.211233 1 Kr dyz 24 -0.202354 1 Kr dxx 10918 25 -0.201279 1 Kr dxy 10919 10920 Vector 28 Occ=0.000000D+00 E= 2.046330D+00 10921 MO Center= 3.7D-17, -6.2D-17, -4.9D-17, r^2= 1.6D+00 10922 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10923 ----- ------------ --------------- ----- ------------ --------------- 10924 5 3.911169 1 Kr s 24 -1.933364 1 Kr dxx 10925 27 -1.933364 1 Kr dyy 29 -1.933364 1 Kr dzz 10926 3 -1.097839 1 Kr s 4 -0.588445 1 Kr s 10927 2 -0.200310 1 Kr s 10928 10929 ----------------------- 10930 Performance information 10931 ----------------------- 10932 10933 Timer overhead = 3.00D-07 seconds/call 10934 10935 Nr. of calls CPU time (s) Wall time (s) GFlops 10936 --------------- ------------------- ------------------------------ ------------------- 10937Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 10938dft: 1-e 11 11 11 0.0 0.0 0.0 5.48E-4 5.49E-4 5.53E-4 5.02E-5 0.0 0.0 0.0 10939dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 10940dft: xc 11 11 11 1.3 1.3 1.3 1.3 1.3 1.3 0.12 0.0 0.0 0.0 10941dft:xcrho 88 110 121 0.20 0.21 0.22 0.21 0.21 0.22 1.82E-3 0.0 0.0 0.0 10942dft:tabcd 88 110 121 0.13 0.13 0.14 0.13 0.14 0.14 1.16E-3 0.0 0.0 0.0 10943dft:ebf 88 110 121 7.20E-2 8.07E-2 8.40E-2 7.55E-2 8.09E-2 8.63E-2 7.13E-4 0.0 0.0 0.0 10944dft:excf 88 110 121 3.90E-2 4.25E-2 4.60E-2 4.00E-2 4.27E-2 4.44E-2 3.67E-4 0.0 0.0 0.0 10945dft:diag 12 12 12 0.0 0.0 0.0 1.64E-3 1.64E-3 1.64E-3 1.37E-4 0.0 0.0 0.0 10946dft:vcoul 11 11 11 0.0 5.00E-4 1.00E-3 9.08E-5 9.53E-5 9.89E-5 8.99E-6 0.0 0.0 0.0 10947dft:bld12 11 11 11 2.00E-3 2.00E-3 2.00E-3 1.40E-3 1.40E-3 1.40E-3 1.28E-4 0.0 0.0 0.0 10948dft:diis 11 11 11 3.00E-3 4.50E-3 5.00E-3 4.67E-3 4.68E-3 4.68E-3 4.26E-4 0.0 0.0 0.0 10949dft:fockb 11 11 11 1.3 1.3 1.3 1.3 1.3 1.3 0.12 0.0 0.0 0.0 10950dft:dgemm 89 89 89 3.00E-3 3.25E-3 4.00E-3 3.48E-3 3.57E-3 3.61E-3 4.05E-5 0.0 0.0 0.0 10951dft:scfen 1 1 1 4.00E-3 4.00E-3 4.00E-3 4.55E-3 4.55E-3 4.55E-3 4.55E-3 0.0 0.0 0.0 10952dft:scf 1 1 1 1.5 1.5 1.5 1.5 1.5 1.5 1.5 0.0 0.0 0.0 10953dft:total 1 1 1 1.5 1.5 1.5 1.5 1.5 1.5 1.5 0.0 0.0 0.0 10954 10955 The average no. of pstat calls per process was 6.11D+02 10956 with a timing overhead of 1.83D-04s 10957 10958 10959 Task times cpu: 1.5s wall: 1.5s 10960 10961 10962 NWChem Input Module 10963 ------------------- 10964 10965 10966 10967 NWChem DFT Module 10968 ----------------- 10969 10970 10971 10972 10973 Summary of "ao basis" -> "ao basis" (cartesian) 10974 ------------------------------------------------------------------------------ 10975 Tag Description Shells Functions and Types 10976 ---------------- ------------------------------ ------ --------------------- 10977 Kr user specified 11 29 5s4p2d 10978 10979 10980 Caching 1-el integrals 10981 10982 General Information 10983 ------------------- 10984 SCF calculation type: DFT 10985 Wavefunction type: closed shell. 10986 No. of atoms : 1 10987 No. of electrons : 36 10988 Alpha electrons : 18 10989 Beta electrons : 18 10990 Charge : 0 10991 Spin multiplicity: 1 10992 Use of symmetry is: off; symmetry adaption is: off 10993 Maximum number of iterations: 30 10994 AO basis - number of functions: 29 10995 number of shells: 11 10996 Convergence on energy requested: 1.00D-06 10997 Convergence on density requested: 1.00D-05 10998 Convergence on gradient requested: 5.00D-04 10999 11000 XC Information 11001 -------------- 11002 Slater Exchange Functional 1.000 local 11003 VWN V Correlation Functional 1.000 local 11004 11005 Grid Information 11006 ---------------- 11007 Grid used for XC integration: medium 11008 Radial quadrature: Mura-Knowles 11009 Angular quadrature: Lebedev. 11010 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 11011 --- ---------- --------- --------- --------- 11012 Kr 1.15 112 5.0 590 11013 Grid pruning is: on 11014 Number of quadrature shells: 112 11015 Spatial weights used: Erf1 11016 11017 Convergence Information 11018 ----------------------- 11019 Convergence aids based upon iterative change in 11020 total energy or number of iterations. 11021 Levelshifting, if invoked, occurs when the 11022 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 11023 DIIS, if invoked, will attempt to extrapolate 11024 using up to (NFOCK): 10 stored Fock matrices. 11025 11026 Damping( 0%) Levelshifting(0.5) DIIS 11027 --------------- ------------------- --------------- 11028 dE on: start ASAP start 11029 dE off: 2 iters 30 iters 30 iters 11030 11031 11032 Screening Tolerance Information 11033 ------------------------------- 11034 Density screening/tol_rho: 1.00D-10 11035 AO Gaussian exp screening on grid/accAOfunc: 14 11036 CD Gaussian exp screening on grid/accCDfunc: 20 11037 XC Gaussian exp screening on grid/accXCfunc: 20 11038 Schwarz screening/accCoul: 1.00D-08 11039 11040 ================================== 11041 === Current Density Functional === 11042 ================================== 11043 11044 0.52230000 Hartree-Fock Exchange 11045 1.00000000 M08-HX Exchange (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) 11046 11047 Superposition of Atomic Density Guess 11048 ------------------------------------- 11049 11050 Sum of atomic energies: -2751.43658543 11051 11052 Non-variational initial energy 11053 ------------------------------ 11054 11055 Total energy = -2751.436585 11056 1-e energy = -3827.731820 11057 2-e energy = 1076.295235 11058 HOMO = -0.525439 11059 LUMO = 0.441898 11060 11061 Time after variat. SCF: 19.9 11062 Time prior to 1st pass: 19.9 11063 11064 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 11065 Record size in doubles = 12289 No. of grid_pts per rec = 3070 11066 Max. records in memory = 7 Max. recs in file = 253312716 11067 11068 11069 Memory utilization after 1st SCF pass: 11070 Heap Space remaining (MW): 13.02 13016800 11071 Stack Space remaining (MW): 13.11 13106953 11072 11073 convergence iter energy DeltaE RMS-Dens Diis-err time 11074 ---------------- ----- ----------------- --------- --------- --------- ------ 11075 d= 0,ls=0.0,diis 1 -2752.2268593239 -2.75D+03 1.34D-02 3.13D+00 20.1 11076 d= 0,ls=0.0,diis 2 -2752.2367516448 -9.89D-03 1.65D-03 1.26D-03 20.2 11077 d= 0,ls=0.0,diis 3 -2752.2368225106 -7.09D-05 6.56D-04 2.06D-04 20.3 11078 d= 0,ls=0.0,diis 4 -2752.2368467814 -2.43D-05 7.59D-05 2.88D-06 20.5 11079 d= 0,ls=0.0,diis 5 -2752.2368471547 -3.73D-07 3.17D-06 2.15D-09 20.6 11080 11081 11082 Total DFT energy = -2752.236847154688 11083 One electron energy = -3826.790139937904 11084 Coulomb energy = 1168.877144909865 11085 Exchange-Corr. energy = -94.323852126649 11086 Nuclear repulsion energy = 0.000000000000 11087 11088 Numeric. integr. density = 35.999999985645 11089 11090 Total iterative time = 0.7s 11091 11092 11093 11094 DFT Final Molecular Orbital Analysis 11095 ------------------------------------ 11096 11097 Vector 8 Occ=2.000000D+00 E=-7.662430D+00 11098 MO Center= 2.7D-17, -8.1D-17, 1.7D-17, r^2= 9.8D-02 11099 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11100 ----- ------------ --------------- ----- ------------ --------------- 11101 10 0.816330 1 Kr py 11 0.712824 1 Kr pz 11102 7 -0.337219 1 Kr py 8 -0.294462 1 Kr pz 11103 11104 Vector 9 Occ=2.000000D+00 E=-7.662430D+00 11105 MO Center= 2.9D-17, 2.3D-17, -5.4D-17, r^2= 9.8D-02 11106 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11107 ----- ------------ --------------- ----- ------------ --------------- 11108 11 0.807286 1 Kr pz 10 -0.662604 1 Kr py 11109 8 -0.333483 1 Kr pz 9 0.310111 1 Kr px 11110 7 0.273717 1 Kr py 11111 11112 Vector 10 Occ=2.000000D+00 E=-3.466192D+00 11113 MO Center= -5.1D-17, 2.4D-17, 1.5D-16, r^2= 1.1D-01 11114 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11115 ----- ------------ --------------- ----- ------------ --------------- 11116 20 1.566518 1 Kr dxz 22 -0.661698 1 Kr dyz 11117 19 -0.210798 1 Kr dxy 11118 11119 Vector 11 Occ=2.000000D+00 E=-3.466192D+00 11120 MO Center= -1.2D-16, -1.2D-17, 1.1D-16, r^2= 1.1D-01 11121 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11122 ----- ------------ --------------- ----- ------------ --------------- 11123 22 1.180925 1 Kr dyz 21 0.638222 1 Kr dyy 11124 20 0.573509 1 Kr dxz 18 -0.388476 1 Kr dxx 11125 23 -0.249745 1 Kr dzz 11126 11127 Vector 12 Occ=2.000000D+00 E=-3.466192D+00 11128 MO Center= -1.3D-17, 3.0D-17, -6.6D-17, r^2= 1.1D-01 11129 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11130 ----- ------------ --------------- ----- ------------ --------------- 11131 22 1.021427 1 Kr dyz 21 -0.688425 1 Kr dyy 11132 18 0.645287 1 Kr dxx 20 0.333365 1 Kr dxz 11133 19 0.163034 1 Kr dxy 11134 11135 Vector 13 Occ=2.000000D+00 E=-3.466192D+00 11136 MO Center= -4.0D-17, 4.7D-17, 1.8D-16, r^2= 1.1D-01 11137 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11138 ----- ------------ --------------- ----- ------------ --------------- 11139 23 0.951781 1 Kr dzz 18 -0.640441 1 Kr dxx 11140 21 -0.311339 1 Kr dyy 20 0.236011 1 Kr dxz 11141 19 0.210539 1 Kr dxy 22 0.198497 1 Kr dyz 11142 11143 Vector 14 Occ=2.000000D+00 E=-3.466192D+00 11144 MO Center= -1.1D-16, -2.4D-17, 2.4D-17, r^2= 1.1D-01 11145 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11146 ----- ------------ --------------- ----- ------------ --------------- 11147 19 1.688011 1 Kr dxy 22 -0.224171 1 Kr dyz 11148 11149 Vector 15 Occ=2.000000D+00 E=-9.607747D-01 11150 MO Center= -8.3D-16, 7.8D-16, -1.8D-16, r^2= 8.3D-01 11151 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11152 ----- ------------ --------------- ----- ------------ --------------- 11153 4 0.660587 1 Kr s 5 -0.519242 1 Kr s 11154 3 0.512465 1 Kr s 2 0.175269 1 Kr s 11155 11156 Vector 16 Occ=2.000000D+00 E=-4.137041D-01 11157 MO Center= 1.2D-15, -1.1D-15, -7.7D-16, r^2= 1.3D+00 11158 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11159 ----- ------------ --------------- ----- ------------ --------------- 11160 14 0.649394 1 Kr pz 12 -0.529395 1 Kr px 11161 11 0.305524 1 Kr pz 9 -0.249067 1 Kr px 11162 13 0.232841 1 Kr py 17 0.212371 1 Kr pz 11163 15 -0.173128 1 Kr px 11164 11165 Vector 17 Occ=2.000000D+00 E=-4.137041D-01 11166 MO Center= 4.3D-16, 2.7D-16, 1.2D-16, r^2= 1.3D+00 11167 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11168 ----- ------------ --------------- ----- ------------ --------------- 11169 12 0.689627 1 Kr px 14 0.506023 1 Kr pz 11170 9 0.324453 1 Kr px 11 0.238071 1 Kr pz 11171 15 0.225528 1 Kr px 17 0.165484 1 Kr pz 11172 13 0.156659 1 Kr py 11173 11174 Vector 18 Occ=2.000000D+00 E=-4.137041D-01 11175 MO Center= 7.8D-16, -7.8D-16, 1.8D-16, r^2= 1.3D+00 11176 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11177 ----- ------------ --------------- ----- ------------ --------------- 11178 13 0.823061 1 Kr py 10 0.387230 1 Kr py 11179 14 -0.280027 1 Kr pz 16 0.269165 1 Kr py 11180 11181 Vector 19 Occ=0.000000D+00 E= 3.458497D-01 11182 MO Center= -7.2D-14, 9.3D-15, 5.5D-14, r^2= 3.6D+00 11183 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11184 ----- ------------ --------------- ----- ------------ --------------- 11185 15 1.006370 1 Kr px 12 -0.885933 1 Kr px 11186 17 -0.761334 1 Kr pz 14 0.670222 1 Kr pz 11187 9 -0.293583 1 Kr px 11 0.222100 1 Kr pz 11188 11189 Vector 20 Occ=0.000000D+00 E= 3.458497D-01 11190 MO Center= -3.3D-14, -1.5D-15, -4.3D-14, r^2= 3.6D+00 11191 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11192 ----- ------------ --------------- ----- ------------ --------------- 11193 17 1.008900 1 Kr pz 14 -0.888160 1 Kr pz 11194 15 0.767715 1 Kr px 12 -0.675839 1 Kr px 11195 11 -0.294321 1 Kr pz 9 -0.223961 1 Kr px 11196 11197 Vector 21 Occ=0.000000D+00 E= 3.458497D-01 11198 MO Center= 2.7D-15, 3.9D-14, -3.1D-15, r^2= 3.6D+00 11199 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11200 ----- ------------ --------------- ----- ------------ --------------- 11201 16 1.261410 1 Kr py 13 -1.110452 1 Kr py 11202 10 -0.367985 1 Kr py 11203 11204 Vector 22 Occ=0.000000D+00 E= 3.527921D-01 11205 MO Center= 1.0D-13, -4.6D-14, -8.2D-15, r^2= 2.7D+00 11206 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11207 ----- ------------ --------------- ----- ------------ --------------- 11208 5 3.518103 1 Kr s 4 1.908762 1 Kr s 11209 24 -0.696121 1 Kr dxx 27 -0.696121 1 Kr dyy 11210 29 -0.696121 1 Kr dzz 3 -0.290637 1 Kr s 11211 2 0.195781 1 Kr s 11212 11213 Vector 23 Occ=0.000000D+00 E= 6.131238D-01 11214 MO Center= 2.3D-16, -1.5D-16, -3.2D-16, r^2= 1.2D+00 11215 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11216 ----- ------------ --------------- ----- ------------ --------------- 11217 28 1.374928 1 Kr dyz 26 -0.756865 1 Kr dxz 11218 24 0.449380 1 Kr dxx 22 -0.304748 1 Kr dyz 11219 29 -0.268714 1 Kr dzz 25 0.198291 1 Kr dxy 11220 27 -0.180666 1 Kr dyy 20 0.167756 1 Kr dxz 11221 11222 Vector 24 Occ=0.000000D+00 E= 6.131238D-01 11223 MO Center= -1.4D-16, -2.1D-16, 1.8D-16, r^2= 1.2D+00 11224 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11225 ----- ------------ --------------- ----- ------------ --------------- 11226 27 0.980282 1 Kr dyy 29 -0.536710 1 Kr dzz 11227 24 -0.443572 1 Kr dxx 28 0.353697 1 Kr dyz 11228 25 0.296905 1 Kr dxy 21 -0.217276 1 Kr dyy 11229 11230 Vector 25 Occ=0.000000D+00 E= 6.131238D-01 11231 MO Center= -2.7D-16, -1.2D-16, 1.1D-16, r^2= 1.2D+00 11232 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11233 ----- ------------ --------------- ----- ------------ --------------- 11234 26 1.514271 1 Kr dxz 28 0.850165 1 Kr dyz 11235 20 -0.335633 1 Kr dxz 22 -0.188436 1 Kr dyz 11236 29 0.158261 1 Kr dzz 27 -0.156078 1 Kr dyy 11237 11238 Vector 26 Occ=0.000000D+00 E= 6.131238D-01 11239 MO Center= -1.7D-15, 8.4D-16, -1.7D-16, r^2= 1.2D+00 11240 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11241 ----- ------------ --------------- ----- ------------ --------------- 11242 25 1.712792 1 Kr dxy 19 -0.379634 1 Kr dxy 11243 29 0.225339 1 Kr dzz 28 -0.159868 1 Kr dyz 11244 11245 Vector 27 Occ=0.000000D+00 E= 6.131238D-01 11246 MO Center= 1.0D-16, 1.1D-16, 3.2D-16, r^2= 1.2D+00 11247 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11248 ----- ------------ --------------- ----- ------------ --------------- 11249 24 0.795743 1 Kr dxx 29 -0.776295 1 Kr dzz 11250 28 -0.593552 1 Kr dyz 26 0.487781 1 Kr dxz 11251 25 0.231291 1 Kr dxy 18 -0.176374 1 Kr dxx 11252 23 0.172063 1 Kr dzz 11253 11254 Vector 28 Occ=0.000000D+00 E= 1.905128D+00 11255 MO Center= 1.6D-16, 6.7D-18, 5.0D-17, r^2= 1.7D+00 11256 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11257 ----- ------------ --------------- ----- ------------ --------------- 11258 5 4.050368 1 Kr s 24 -1.977685 1 Kr dxx 11259 27 -1.977685 1 Kr dyy 29 -1.977685 1 Kr dzz 11260 3 -0.935565 1 Kr s 4 -0.502205 1 Kr s 11261 2 -0.162780 1 Kr s 11262 11263 ----------------------- 11264 Performance information 11265 ----------------------- 11266 11267 Timer overhead = 2.00D-07 seconds/call 11268 11269 Nr. of calls CPU time (s) Wall time (s) GFlops 11270 --------------- ------------------- ------------------------------ ------------------- 11271Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 11272dft: 1-e 5 5 5 0.0 0.0 0.0 2.45E-4 2.48E-4 2.50E-4 5.01E-5 0.0 0.0 0.0 11273dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 11274dft: xc 5 5 5 0.68 0.69 0.69 0.69 0.69 0.69 0.14 0.0 0.0 0.0 11275dft:xcrho 40 50 60 9.20E-2 9.75E-2 0.10 9.52E-2 9.70E-2 9.92E-2 1.65E-3 0.0 0.0 0.0 11276dft:tabcd 40 50 60 6.30E-2 6.42E-2 6.60E-2 5.98E-2 6.21E-2 6.46E-2 1.08E-3 0.0 0.0 0.0 11277dft:ebf 40 50 60 3.30E-2 3.55E-2 3.70E-2 3.44E-2 3.66E-2 3.88E-2 6.46E-4 0.0 0.0 0.0 11278dft:excf 40 50 60 1.30E-2 1.40E-2 1.50E-2 1.51E-2 1.62E-2 1.70E-2 2.83E-4 0.0 0.0 0.0 11279dft:diag 6 6 6 3.00E-3 3.00E-3 3.00E-3 8.47E-4 8.47E-4 8.49E-4 1.42E-4 0.0 0.0 0.0 11280dft:vcoul 5 5 5 0.0 0.0 0.0 3.81E-5 3.99E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 11281dft:bld12 5 5 5 0.0 0.0 0.0 6.33E-4 6.34E-4 6.36E-4 1.27E-4 0.0 0.0 0.0 11282dft:diis 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.10E-3 2.11E-3 2.11E-3 4.22E-4 0.0 0.0 0.0 11283dft:fockb 5 5 5 0.68 0.69 0.69 0.69 0.69 0.69 0.14 0.0 0.0 0.0 11284dft:dgemm 41 41 41 0.0 0.0 0.0 1.59E-3 1.64E-3 1.66E-3 4.05E-5 0.0 0.0 0.0 11285dft:scfen 1 1 1 3.00E-3 4.25E-3 5.00E-3 4.52E-3 4.52E-3 4.52E-3 4.52E-3 0.0 0.0 0.0 11286dft:scf 1 1 1 0.82 0.82 0.83 0.83 0.83 0.83 0.83 0.0 0.0 0.0 11287dft:total 1 1 1 0.84 0.84 0.85 0.85 0.85 0.85 0.85 0.0 0.0 0.0 11288 11289 The average no. of pstat calls per process was 2.81D+02 11290 with a timing overhead of 5.62D-05s 11291 11292 11293 Task times cpu: 0.8s wall: 0.9s 11294 11295 11296 NWChem Input Module 11297 ------------------- 11298 11299 11300 11301 NWChem DFT Module 11302 ----------------- 11303 11304 11305 11306 11307 Summary of "ao basis" -> "ao basis" (cartesian) 11308 ------------------------------------------------------------------------------ 11309 Tag Description Shells Functions and Types 11310 ---------------- ------------------------------ ------ --------------------- 11311 Kr user specified 11 29 5s4p2d 11312 11313 11314 Caching 1-el integrals 11315 11316 General Information 11317 ------------------- 11318 SCF calculation type: DFT 11319 Wavefunction type: closed shell. 11320 No. of atoms : 1 11321 No. of electrons : 36 11322 Alpha electrons : 18 11323 Beta electrons : 18 11324 Charge : 0 11325 Spin multiplicity: 1 11326 Use of symmetry is: off; symmetry adaption is: off 11327 Maximum number of iterations: 30 11328 AO basis - number of functions: 29 11329 number of shells: 11 11330 Convergence on energy requested: 1.00D-06 11331 Convergence on density requested: 1.00D-05 11332 Convergence on gradient requested: 5.00D-04 11333 11334 XC Information 11335 -------------- 11336 Slater Exchange Functional 1.000 local 11337 VWN V Correlation Functional 1.000 local 11338 11339 Grid Information 11340 ---------------- 11341 Grid used for XC integration: medium 11342 Radial quadrature: Mura-Knowles 11343 Angular quadrature: Lebedev. 11344 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 11345 --- ---------- --------- --------- --------- 11346 Kr 1.15 112 5.0 590 11347 Grid pruning is: on 11348 Number of quadrature shells: 112 11349 Spatial weights used: Erf1 11350 11351 Convergence Information 11352 ----------------------- 11353 Convergence aids based upon iterative change in 11354 total energy or number of iterations. 11355 Levelshifting, if invoked, occurs when the 11356 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 11357 DIIS, if invoked, will attempt to extrapolate 11358 using up to (NFOCK): 10 stored Fock matrices. 11359 11360 Damping( 0%) Levelshifting(0.5) DIIS 11361 --------------- ------------------- --------------- 11362 dE on: start ASAP start 11363 dE off: 2 iters 30 iters 30 iters 11364 11365 11366 Screening Tolerance Information 11367 ------------------------------- 11368 Density screening/tol_rho: 1.00D-10 11369 AO Gaussian exp screening on grid/accAOfunc: 14 11370 CD Gaussian exp screening on grid/accCDfunc: 20 11371 XC Gaussian exp screening on grid/accXCfunc: 20 11372 Schwarz screening/accCoul: 1.00D-08 11373 11374 ================================== 11375 === Current Density Functional === 11376 ================================== 11377 11378 0.56790000 Hartree-Fock Exchange 11379 1.00000000 M08-SO Exchange (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) 11380 11381 Superposition of Atomic Density Guess 11382 ------------------------------------- 11383 11384 Sum of atomic energies: -2751.43658543 11385 11386 Non-variational initial energy 11387 ------------------------------ 11388 11389 Total energy = -2751.436585 11390 1-e energy = -3827.731820 11391 2-e energy = 1076.295235 11392 HOMO = -0.525439 11393 LUMO = 0.441898 11394 11395 Time after variat. SCF: 20.8 11396 Time prior to 1st pass: 20.8 11397 11398 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 11399 Record size in doubles = 12289 No. of grid_pts per rec = 3070 11400 Max. records in memory = 7 Max. recs in file = 253312716 11401 11402 11403 Memory utilization after 1st SCF pass: 11404 Heap Space remaining (MW): 13.02 13016800 11405 Stack Space remaining (MW): 13.11 13106953 11406 11407 convergence iter energy DeltaE RMS-Dens Diis-err time 11408 ---------------- ----- ----------------- --------- --------- --------- ------ 11409 d= 0,ls=0.0,diis 1 -2751.9680109960 -2.75D+03 1.66D-02 2.37D+00 20.9 11410 d= 0,ls=0.0,diis 2 -2751.9820090169 -1.40D-02 2.40D-03 2.66D-03 21.0 11411 d= 0,ls=0.0,diis 3 -2751.9821817928 -1.73D-04 1.04D-03 3.87D-04 21.2 11412 d= 0,ls=0.0,diis 4 -2751.9822302183 -4.84D-05 1.96D-04 2.06D-05 21.3 11413 d= 0,ls=0.0,diis 5 -2751.9822327952 -2.58D-06 8.47D-06 1.91D-08 21.5 11414 d= 0,ls=0.0,diis 6 -2751.9822327989 -3.73D-09 8.96D-07 1.73D-10 21.6 11415 11416 11417 Total DFT energy = -2751.982232798948 11418 One electron energy = -3826.614534756909 11419 Coulomb energy = 1168.696759391867 11420 Exchange-Corr. energy = -94.064457433907 11421 Nuclear repulsion energy = 0.000000000000 11422 11423 Numeric. integr. density = 35.999999984809 11424 11425 Total iterative time = 0.8s 11426 11427 11428 11429 DFT Final Molecular Orbital Analysis 11430 ------------------------------------ 11431 11432 Vector 8 Occ=2.000000D+00 E=-7.624154D+00 11433 MO Center= 2.3D-17, -9.2D-17, -6.8D-17, r^2= 9.8D-02 11434 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11435 ----- ------------ --------------- ----- ------------ --------------- 11436 10 1.074087 1 Kr py 7 -0.443727 1 Kr py 11437 11438 Vector 9 Occ=2.000000D+00 E=-7.624154D+00 11439 MO Center= 1.6D-16, 4.8D-17, 6.9D-18, r^2= 9.8D-02 11440 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11441 ----- ------------ --------------- ----- ------------ --------------- 11442 11 0.835546 1 Kr pz 9 0.677178 1 Kr px 11443 8 -0.345181 1 Kr pz 6 -0.279756 1 Kr px 11444 10 0.167909 1 Kr py 11445 11446 Vector 10 Occ=2.000000D+00 E=-3.467069D+00 11447 MO Center= -3.1D-17, -2.5D-17, 1.6D-16, r^2= 1.1D-01 11448 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11449 ----- ------------ --------------- ----- ------------ --------------- 11450 20 1.460368 1 Kr dxz 22 -0.682203 1 Kr dyz 11451 19 -0.482454 1 Kr dxy 23 -0.207212 1 Kr dzz 11452 11453 Vector 11 Occ=2.000000D+00 E=-3.467069D+00 11454 MO Center= -3.4D-19, -4.3D-17, -3.3D-17, r^2= 1.1D-01 11455 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11456 ----- ------------ --------------- ----- ------------ --------------- 11457 22 1.092465 1 Kr dyz 20 0.862336 1 Kr dxz 11458 23 0.499369 1 Kr dzz 19 0.463430 1 Kr dxy 11459 18 -0.377875 1 Kr dxx 11460 11461 Vector 12 Occ=2.000000D+00 E=-3.467069D+00 11462 MO Center= -1.0D-16, 8.3D-17, -7.6D-17, r^2= 1.1D-01 11463 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11464 ----- ------------ --------------- ----- ------------ --------------- 11465 21 0.967241 1 Kr dyy 18 -0.638524 1 Kr dxx 11466 23 -0.328717 1 Kr dzz 22 0.202867 1 Kr dyz 11467 11468 Vector 13 Occ=2.000000D+00 E=-3.467069D+00 11469 MO Center= -4.5D-17, 9.7D-17, 3.3D-17, r^2= 1.1D-01 11470 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11471 ----- ------------ --------------- ----- ------------ --------------- 11472 19 1.578286 1 Kr dxy 22 -0.620007 1 Kr dyz 11473 20 0.169393 1 Kr dxz 11474 11475 Vector 14 Occ=2.000000D+00 E=-3.467069D+00 11476 MO Center= -1.1D-17, 5.1D-18, -4.7D-17, r^2= 1.1D-01 11477 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11478 ----- ------------ --------------- ----- ------------ --------------- 11479 22 0.938758 1 Kr dyz 23 -0.753860 1 Kr dzz 11480 18 0.656897 1 Kr dxx 20 0.200548 1 Kr dxz 11481 19 0.160582 1 Kr dxy 11482 11483 Vector 15 Occ=2.000000D+00 E=-9.520806D-01 11484 MO Center= -1.3D-15, -2.2D-16, 1.5D-16, r^2= 8.2D-01 11485 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11486 ----- ------------ --------------- ----- ------------ --------------- 11487 4 0.678394 1 Kr s 5 -0.538624 1 Kr s 11488 3 0.518900 1 Kr s 2 0.178813 1 Kr s 11489 11490 Vector 16 Occ=2.000000D+00 E=-4.047003D-01 11491 MO Center= -2.3D-16, 6.2D-16, -2.2D-16, r^2= 1.3D+00 11492 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11493 ----- ------------ --------------- ----- ------------ --------------- 11494 13 0.747656 1 Kr py 14 -0.411686 1 Kr pz 11495 10 0.353719 1 Kr py 16 0.253619 1 Kr py 11496 11 -0.194770 1 Kr pz 11497 11498 Vector 17 Occ=2.000000D+00 E=-4.047003D-01 11499 MO Center= 4.7D-18, -2.7D-16, -3.7D-16, r^2= 1.3D+00 11500 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11501 ----- ------------ --------------- ----- ------------ --------------- 11502 14 0.677916 1 Kr pz 13 0.426143 1 Kr py 11503 11 0.320725 1 Kr pz 12 -0.320217 1 Kr px 11504 17 0.229962 1 Kr pz 10 0.201610 1 Kr py 11505 9 -0.151496 1 Kr px 11506 11507 Vector 18 Occ=2.000000D+00 E=-4.047003D-01 11508 MO Center= 6.5D-16, -1.4D-16, 3.5D-16, r^2= 1.3D+00 11509 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11510 ----- ------------ --------------- ----- ------------ --------------- 11511 12 0.791161 1 Kr px 9 0.374302 1 Kr px 11512 14 0.338601 1 Kr pz 15 0.268377 1 Kr px 11513 11 0.160194 1 Kr pz 11514 11515 Vector 19 Occ=0.000000D+00 E= 3.286209D-01 11516 MO Center= -1.9D-13, -6.5D-14, 3.3D-14, r^2= 2.7D+00 11517 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11518 ----- ------------ --------------- ----- ------------ --------------- 11519 5 3.492405 1 Kr s 4 1.910358 1 Kr s 11520 24 -0.681780 1 Kr dxx 27 -0.681780 1 Kr dyy 11521 29 -0.681780 1 Kr dzz 3 -0.297041 1 Kr s 11522 2 0.197364 1 Kr s 11523 11524 Vector 20 Occ=0.000000D+00 E= 3.332126D-01 11525 MO Center= 1.7D-13, -4.9D-15, 2.7D-14, r^2= 3.5D+00 11526 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11527 ----- ------------ --------------- ----- ------------ --------------- 11528 15 1.250578 1 Kr px 12 -1.108031 1 Kr px 11529 9 -0.369268 1 Kr px 17 0.196646 1 Kr pz 11530 14 -0.174231 1 Kr pz 11531 11532 Vector 21 Occ=0.000000D+00 E= 3.332126D-01 11533 MO Center= 1.2D-14, 1.3D-14, -7.1D-14, r^2= 3.5D+00 11534 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11535 ----- ------------ --------------- ----- ------------ --------------- 11536 17 1.229095 1 Kr pz 14 -1.088996 1 Kr pz 11537 11 -0.362924 1 Kr pz 16 -0.230815 1 Kr py 11538 13 0.204506 1 Kr py 15 -0.199664 1 Kr px 11539 12 0.176905 1 Kr px 11540 11541 Vector 22 Occ=0.000000D+00 E= 3.332126D-01 11542 MO Center= -3.7D-17, 5.6D-14, 1.1D-14, r^2= 3.5D+00 11543 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11544 ----- ------------ --------------- ----- ------------ --------------- 11545 16 1.244724 1 Kr py 13 -1.102844 1 Kr py 11546 10 -0.367539 1 Kr py 17 0.233392 1 Kr pz 11547 14 -0.206788 1 Kr pz 11548 11549 Vector 23 Occ=0.000000D+00 E= 6.109594D-01 11550 MO Center= 3.0D-16, 1.5D-16, -3.1D-17, r^2= 1.2D+00 11551 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11552 ----- ------------ --------------- ----- ------------ --------------- 11553 27 0.941286 1 Kr dyy 24 -0.797549 1 Kr dxx 11554 21 -0.208416 1 Kr dyy 18 0.176590 1 Kr dxx 11555 25 -0.168519 1 Kr dxy 11556 11557 Vector 24 Occ=0.000000D+00 E= 6.109594D-01 11558 MO Center= 3.3D-16, 1.3D-16, -4.1D-17, r^2= 1.2D+00 11559 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11560 ----- ------------ --------------- ----- ------------ --------------- 11561 25 1.507482 1 Kr dxy 26 0.847120 1 Kr dxz 11562 19 -0.333781 1 Kr dxy 28 -0.313672 1 Kr dyz 11563 20 -0.187566 1 Kr dxz 11564 11565 Vector 25 Occ=0.000000D+00 E= 6.109594D-01 11566 MO Center= 4.8D-16, 1.8D-16, 5.2D-17, r^2= 1.2D+00 11567 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11568 ----- ------------ --------------- ----- ------------ --------------- 11569 29 1.006412 1 Kr dzz 24 -0.627508 1 Kr dxx 11570 27 -0.378904 1 Kr dyy 23 -0.222836 1 Kr dzz 11571 11572 Vector 26 Occ=0.000000D+00 E= 6.109594D-01 11573 MO Center= -8.7D-17, -2.3D-17, -3.0D-16, r^2= 1.2D+00 11574 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11575 ----- ------------ --------------- ----- ------------ --------------- 11576 28 1.658637 1 Kr dyz 25 0.514452 1 Kr dxy 11577 22 -0.367249 1 Kr dyz 26 -0.306487 1 Kr dxz 11578 11579 Vector 27 Occ=0.000000D+00 E= 6.109594D-01 11580 MO Center= -4.7D-17, 2.3D-17, -4.9D-17, r^2= 1.2D+00 11581 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11582 ----- ------------ --------------- ----- ------------ --------------- 11583 26 1.515878 1 Kr dxz 25 -0.741535 1 Kr dxy 11584 28 0.506161 1 Kr dyz 20 -0.335640 1 Kr dxz 11585 19 0.164188 1 Kr dxy 11586 11587 Vector 28 Occ=0.000000D+00 E= 1.860990D+00 11588 MO Center= 7.3D-17, 2.1D-17, 2.9D-17, r^2= 1.8D+00 11589 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11590 ----- ------------ --------------- ----- ------------ --------------- 11591 5 4.065548 1 Kr s 24 -1.979885 1 Kr dxx 11592 27 -1.979885 1 Kr dyy 29 -1.979885 1 Kr dzz 11593 3 -0.951453 1 Kr s 4 -0.477990 1 Kr s 11594 2 -0.157667 1 Kr s 11595 11596 ----------------------- 11597 Performance information 11598 ----------------------- 11599 11600 Timer overhead = 5.00D-07 seconds/call 11601 11602 Nr. of calls CPU time (s) Wall time (s) GFlops 11603 --------------- ------------------- ------------------------------ ------------------- 11604Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 11605dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 3.04E-4 3.05E-4 3.07E-4 5.11E-5 0.0 0.0 0.0 11606dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 11607dft: xc 6 6 6 0.82 0.82 0.82 0.83 0.83 0.83 0.14 0.0 0.0 0.0 11608dft:xcrho 48 60 66 0.11 0.11 0.12 0.11 0.12 0.12 1.81E-3 0.0 0.0 0.0 11609dft:tabcd 48 60 66 7.00E-2 7.55E-2 8.00E-2 7.18E-2 7.44E-2 7.65E-2 1.16E-3 0.0 0.0 0.0 11610dft:ebf 48 60 66 4.50E-2 4.55E-2 4.60E-2 4.18E-2 4.40E-2 4.66E-2 7.06E-4 0.0 0.0 0.0 11611dft:excf 48 60 66 1.60E-2 1.70E-2 1.90E-2 1.86E-2 1.95E-2 2.04E-2 3.08E-4 0.0 0.0 0.0 11612dft:diag 7 7 7 0.0 0.0 0.0 9.50E-4 9.52E-4 9.54E-4 1.36E-4 0.0 0.0 0.0 11613dft:vcoul 6 6 6 0.0 0.0 0.0 4.48E-5 4.71E-5 4.94E-5 8.23E-6 0.0 0.0 0.0 11614dft:bld12 6 6 6 2.00E-3 2.00E-3 2.00E-3 7.69E-4 7.70E-4 7.73E-4 1.29E-4 0.0 0.0 0.0 11615dft:diis 6 6 6 5.00E-3 5.00E-3 5.00E-3 2.57E-3 2.57E-3 2.58E-3 4.29E-4 0.0 0.0 0.0 11616dft:fockb 6 6 6 0.82 0.82 0.82 0.83 0.83 0.83 0.14 0.0 0.0 0.0 11617dft:dgemm 49 49 49 4.00E-3 4.00E-3 4.00E-3 1.94E-3 1.99E-3 2.01E-3 4.10E-5 0.0 0.0 0.0 11618dft:scfen 1 1 1 1.00E-3 3.00E-3 4.00E-3 4.50E-3 4.50E-3 4.50E-3 4.50E-3 0.0 0.0 0.0 11619dft:scf 1 1 1 0.96 0.96 0.96 0.97 0.97 0.97 0.97 0.0 0.0 0.0 11620dft:total 1 1 1 0.98 0.98 0.98 0.99 0.99 0.99 0.99 0.0 0.0 0.0 11621 11622 The average no. of pstat calls per process was 3.36D+02 11623 with a timing overhead of 1.68D-04s 11624 11625 11626 Task times cpu: 1.0s wall: 1.0s 11627 11628 11629 NWChem Input Module 11630 ------------------- 11631 11632 11633 11634 NWChem DFT Module 11635 ----------------- 11636 11637 11638 11639 11640 Summary of "ao basis" -> "ao basis" (cartesian) 11641 ------------------------------------------------------------------------------ 11642 Tag Description Shells Functions and Types 11643 ---------------- ------------------------------ ------ --------------------- 11644 Kr user specified 11 29 5s4p2d 11645 11646 11647 Caching 1-el integrals 11648 11649 General Information 11650 ------------------- 11651 SCF calculation type: DFT 11652 Wavefunction type: closed shell. 11653 No. of atoms : 1 11654 No. of electrons : 36 11655 Alpha electrons : 18 11656 Beta electrons : 18 11657 Charge : 0 11658 Spin multiplicity: 1 11659 Use of symmetry is: off; symmetry adaption is: off 11660 Maximum number of iterations: 30 11661 AO basis - number of functions: 29 11662 number of shells: 11 11663 Convergence on energy requested: 1.00D-06 11664 Convergence on density requested: 1.00D-05 11665 Convergence on gradient requested: 5.00D-04 11666 11667 XC Information 11668 -------------- 11669 Slater Exchange Functional 1.000 local 11670 VWN V Correlation Functional 1.000 local 11671 11672 Grid Information 11673 ---------------- 11674 Grid used for XC integration: medium 11675 Radial quadrature: Mura-Knowles 11676 Angular quadrature: Lebedev. 11677 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 11678 --- ---------- --------- --------- --------- 11679 Kr 1.15 112 5.0 590 11680 Grid pruning is: on 11681 Number of quadrature shells: 112 11682 Spatial weights used: Erf1 11683 11684 Convergence Information 11685 ----------------------- 11686 Convergence aids based upon iterative change in 11687 total energy or number of iterations. 11688 Levelshifting, if invoked, occurs when the 11689 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 11690 DIIS, if invoked, will attempt to extrapolate 11691 using up to (NFOCK): 10 stored Fock matrices. 11692 11693 Damping( 0%) Levelshifting(0.5) DIIS 11694 --------------- ------------------- --------------- 11695 dE on: start ASAP start 11696 dE off: 2 iters 30 iters 30 iters 11697 11698 11699 Screening Tolerance Information 11700 ------------------------------- 11701 Density screening/tol_rho: 1.00D-10 11702 AO Gaussian exp screening on grid/accAOfunc: 14 11703 CD Gaussian exp screening on grid/accCDfunc: 20 11704 XC Gaussian exp screening on grid/accXCfunc: 20 11705 Schwarz screening/accCoul: 1.00D-08 11706 11707 ================================== 11708 === Current Density Functional === 11709 ================================== 11710 11711 1.00000000 M11-L Exchange (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) 11712 11713 Superposition of Atomic Density Guess 11714 ------------------------------------- 11715 11716 Sum of atomic energies: -2751.43658543 11717 11718 Non-variational initial energy 11719 ------------------------------ 11720 11721 Total energy = -2751.436585 11722 1-e energy = -3827.731820 11723 2-e energy = 1076.295235 11724 HOMO = -0.525439 11725 LUMO = 0.441898 11726 11727 Time after variat. SCF: 21.8 11728 Time prior to 1st pass: 21.8 11729 11730 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 11731 Record size in doubles = 12289 No. of grid_pts per rec = 3070 11732 Max. records in memory = 7 Max. recs in file = 253312716 11733 11734 11735 Memory utilization after 1st SCF pass: 11736 Heap Space remaining (MW): 13.02 13016800 11737 Stack Space remaining (MW): 13.11 13106953 11738 11739 convergence iter energy DeltaE RMS-Dens Diis-err time 11740 ---------------- ----- ----------------- --------- --------- --------- ------ 11741 d= 0,ls=0.0,diis 1 -2752.5551934060 -2.75D+03 3.13D-02 1.66D+01 21.9 11742 d= 0,ls=0.0,diis 2 -2752.5883439607 -3.32D-02 4.58D-03 2.12D-03 22.0 11743 d= 0,ls=0.0,diis 3 -2752.5883644475 -2.05D-05 2.16D-03 2.01D-03 22.1 11744 d= 0,ls=0.0,diis 4 -2752.5886826416 -3.18D-04 4.03D-05 6.37D-07 22.3 11745 d= 0,ls=0.0,diis 5 -2752.5886826830 -4.15D-08 9.90D-06 3.40D-08 22.4 11746 11747 11748 Total DFT energy = -2752.588682683032 11749 One electron energy = -3827.384746502558 11750 Coulomb energy = 1169.620959482299 11751 Exchange-Corr. energy = -94.824895662774 11752 Nuclear repulsion energy = 0.000000000000 11753 11754 Numeric. integr. density = 35.999999983598 11755 11756 Total iterative time = 0.6s 11757 11758 11759 11760 DFT Final Molecular Orbital Analysis 11761 ------------------------------------ 11762 11763 Vector 8 Occ=2.000000D+00 E=-7.513665D+00 11764 MO Center= 3.8D-17, 1.8D-17, 3.6D-17, r^2= 9.6D-02 11765 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11766 ----- ------------ --------------- ----- ------------ --------------- 11767 10 0.647605 1 Kr py 9 0.630851 1 Kr px 11768 11 -0.618890 1 Kr pz 7 -0.266009 1 Kr py 11769 6 -0.259127 1 Kr px 8 0.254214 1 Kr pz 11770 11771 Vector 9 Occ=2.000000D+00 E=-7.513665D+00 11772 MO Center= -9.0D-18, 2.2D-17, -2.0D-17, r^2= 9.6D-02 11773 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11774 ----- ------------ --------------- ----- ------------ --------------- 11775 11 0.903163 1 Kr pz 10 0.477348 1 Kr py 11776 9 0.396013 1 Kr px 8 -0.370981 1 Kr pz 11777 7 -0.196074 1 Kr py 6 -0.162665 1 Kr px 11778 11779 Vector 10 Occ=2.000000D+00 E=-3.126506D+00 11780 MO Center= -1.1D-16, 6.5D-18, -1.2D-17, r^2= 1.1D-01 11781 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11782 ----- ------------ --------------- ----- ------------ --------------- 11783 18 0.910647 1 Kr dxx 21 -0.731554 1 Kr dyy 11784 22 0.402040 1 Kr dyz 23 -0.179094 1 Kr dzz 11785 11786 Vector 11 Occ=2.000000D+00 E=-3.126506D+00 11787 MO Center= 1.2D-17, 2.2D-17, 5.0D-17, r^2= 1.1D-01 11788 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11789 ----- ------------ --------------- ----- ------------ --------------- 11790 22 1.278089 1 Kr dyz 23 0.639501 1 Kr dzz 11791 18 -0.378838 1 Kr dxx 21 -0.260664 1 Kr dyy 11792 19 0.254727 1 Kr dxy 11793 11794 Vector 12 Occ=2.000000D+00 E=-3.126506D+00 11795 MO Center= 7.1D-18, 2.1D-17, 5.7D-17, r^2= 1.1D-01 11796 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11797 ----- ------------ --------------- ----- ------------ --------------- 11798 22 1.037535 1 Kr dyz 23 -0.729535 1 Kr dzz 11799 21 0.611137 1 Kr dyy 20 0.152503 1 Kr dxz 11800 11801 Vector 13 Occ=2.000000D+00 E=-3.126506D+00 11802 MO Center= -5.0D-17, 1.9D-17, 7.8D-18, r^2= 1.1D-01 11803 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11804 ----- ------------ --------------- ----- ------------ --------------- 11805 19 1.607184 1 Kr dxy 20 -0.529815 1 Kr dxz 11806 22 -0.293582 1 Kr dyz 11807 11808 Vector 14 Occ=2.000000D+00 E=-3.126506D+00 11809 MO Center= -6.4D-17, 1.6D-17, 3.6D-17, r^2= 1.1D-01 11810 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11811 ----- ------------ --------------- ----- ------------ --------------- 11812 20 1.622324 1 Kr dxz 19 0.536393 1 Kr dxy 11813 11814 Vector 15 Occ=2.000000D+00 E=-8.280667D-01 11815 MO Center= 5.3D-17, 3.0D-17, -3.1D-16, r^2= 8.0D-01 11816 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11817 ----- ------------ --------------- ----- ------------ --------------- 11818 4 0.717130 1 Kr s 5 -0.480664 1 Kr s 11819 3 0.469277 1 Kr s 2 0.166523 1 Kr s 11820 11821 Vector 16 Occ=2.000000D+00 E=-3.168384D-01 11822 MO Center= -1.1D-16, 4.1D-16, 1.3D-16, r^2= 1.3D+00 11823 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11824 ----- ------------ --------------- ----- ------------ --------------- 11825 13 0.581466 1 Kr py 12 -0.511449 1 Kr px 11826 14 0.355957 1 Kr pz 10 0.268432 1 Kr py 11827 9 -0.236109 1 Kr px 16 0.207306 1 Kr py 11828 15 -0.182344 1 Kr px 11 0.164326 1 Kr pz 11829 11830 Vector 17 Occ=2.000000D+00 E=-3.168384D-01 11831 MO Center= -2.3D-16, -4.0D-17, 1.0D-16, r^2= 1.3D+00 11832 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11833 ----- ------------ --------------- ----- ------------ --------------- 11834 13 0.617232 1 Kr py 12 0.539547 1 Kr px 11835 10 0.284943 1 Kr py 9 0.249080 1 Kr px 11836 14 -0.233029 1 Kr pz 16 0.220057 1 Kr py 11837 15 0.192361 1 Kr px 11838 11839 Vector 18 Occ=2.000000D+00 E=-3.168384D-01 11840 MO Center= 2.9D-16, 4.1D-16, -4.1D-17, r^2= 1.3D+00 11841 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11842 ----- ------------ --------------- ----- ------------ --------------- 11843 14 0.738499 1 Kr pz 12 0.416769 1 Kr px 11844 11 0.340926 1 Kr pz 17 0.263292 1 Kr pz 11845 9 0.192400 1 Kr px 11846 11847 Vector 19 Occ=0.000000D+00 E= 2.483702D-01 11848 MO Center= 1.3D-12, 1.6D-12, 2.6D-13, r^2= 2.8D+00 11849 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11850 ----- ------------ --------------- ----- ------------ --------------- 11851 5 3.540203 1 Kr s 4 1.890796 1 Kr s 11852 24 -0.701497 1 Kr dxx 27 -0.701497 1 Kr dyy 11853 29 -0.701497 1 Kr dzz 3 -0.319928 1 Kr s 11854 2 0.183981 1 Kr s 11855 11856 Vector 20 Occ=0.000000D+00 E= 2.490520D-01 11857 MO Center= -5.9D-13, -6.6D-13, 9.0D-13, r^2= 3.5D+00 11858 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11859 ----- ------------ --------------- ----- ------------ --------------- 11860 17 0.898983 1 Kr pz 14 -0.803617 1 Kr pz 11861 16 -0.662112 1 Kr py 13 0.591873 1 Kr py 11862 15 -0.591989 1 Kr px 12 0.529190 1 Kr px 11863 11 -0.262425 1 Kr pz 10 0.193279 1 Kr py 11864 9 0.172809 1 Kr px 11865 11866 Vector 21 Occ=0.000000D+00 E= 2.490520D-01 11867 MO Center= -1.1D-12, -1.8D-13, -8.4D-13, r^2= 3.5D+00 11868 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11869 ----- ------------ --------------- ----- ------------ --------------- 11870 15 0.987935 1 Kr px 12 -0.883132 1 Kr px 11871 17 0.770908 1 Kr pz 14 -0.689128 1 Kr pz 11872 9 -0.288391 1 Kr px 11 -0.225038 1 Kr pz 11873 16 0.163396 1 Kr py 11874 11875 Vector 22 Occ=0.000000D+00 E= 2.490520D-01 11876 MO Center= 3.8D-13, -7.7D-13, -3.2D-13, r^2= 3.5D+00 11877 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11878 ----- ------------ --------------- ----- ------------ --------------- 11879 16 1.063919 1 Kr py 13 -0.951056 1 Kr py 11880 15 -0.520141 1 Kr px 12 0.464963 1 Kr px 11881 17 0.441071 1 Kr pz 14 -0.394281 1 Kr pz 11882 10 -0.310572 1 Kr py 9 0.151836 1 Kr px 11883 11884 Vector 23 Occ=0.000000D+00 E= 5.058930D-01 11885 MO Center= 3.6D-16, -2.8D-16, -1.2D-16, r^2= 1.2D+00 11886 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11887 ----- ------------ --------------- ----- ------------ --------------- 11888 25 1.706024 1 Kr dxy 19 -0.382851 1 Kr dxy 11889 28 -0.326580 1 Kr dyz 26 0.276309 1 Kr dxz 11890 11891 Vector 24 Occ=0.000000D+00 E= 5.058930D-01 11892 MO Center= -2.4D-16, -2.1D-17, 9.0D-17, r^2= 1.2D+00 11893 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11894 ----- ------------ --------------- ----- ------------ --------------- 11895 28 0.915672 1 Kr dyz 26 0.895515 1 Kr dxz 11896 24 -0.691970 1 Kr dxx 29 0.419569 1 Kr dzz 11897 27 0.272401 1 Kr dyy 22 -0.205487 1 Kr dyz 11898 20 -0.200964 1 Kr dxz 18 0.155286 1 Kr dxx 11899 11900 Vector 25 Occ=0.000000D+00 E= 5.058930D-01 11901 MO Center= -9.9D-17, -1.5D-16, -3.5D-17, r^2= 1.2D+00 11902 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11903 ----- ------------ --------------- ----- ------------ --------------- 11904 28 1.000835 1 Kr dyz 24 0.711029 1 Kr dxx 11905 27 -0.637273 1 Kr dyy 26 0.528177 1 Kr dxz 11906 22 -0.224599 1 Kr dyz 18 -0.159563 1 Kr dxx 11907 11908 Vector 26 Occ=0.000000D+00 E= 5.058930D-01 11909 MO Center= 1.2D-16, -3.6D-16, 4.7D-16, r^2= 1.2D+00 11910 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11911 ----- ------------ --------------- ----- ------------ --------------- 11912 28 0.864895 1 Kr dyz 29 -0.768640 1 Kr dzz 11913 27 0.679175 1 Kr dyy 26 -0.464906 1 Kr dxz 11914 22 -0.194092 1 Kr dyz 25 0.176934 1 Kr dxy 11915 23 0.172492 1 Kr dzz 21 -0.152415 1 Kr dyy 11916 11917 Vector 27 Occ=0.000000D+00 E= 5.058930D-01 11918 MO Center= -1.7D-16, 9.5D-17, 2.1D-16, r^2= 1.2D+00 11919 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11920 ----- ------------ --------------- ----- ------------ --------------- 11921 26 1.319949 1 Kr dxz 28 -0.648726 1 Kr dyz 11922 29 -0.511297 1 Kr dzz 25 -0.394860 1 Kr dxy 11923 27 0.311257 1 Kr dyy 20 -0.296212 1 Kr dxz 11924 24 0.200040 1 Kr dxx 11925 11926 Vector 28 Occ=0.000000D+00 E= 1.738004D+00 11927 MO Center= -3.2D-16, -2.9D-16, -1.1D-16, r^2= 1.7D+00 11928 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11929 ----- ------------ --------------- ----- ------------ --------------- 11930 5 4.034915 1 Kr s 24 -1.974960 1 Kr dxx 11931 27 -1.974960 1 Kr dyy 29 -1.974960 1 Kr dzz 11932 3 -0.907142 1 Kr s 4 -0.497655 1 Kr s 11933 11934 ----------------------- 11935 Performance information 11936 ----------------------- 11937 11938 Timer overhead = 3.00D-07 seconds/call 11939 11940 Nr. of calls CPU time (s) Wall time (s) GFlops 11941 --------------- ------------------- ------------------------------ ------------------- 11942Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 11943dft: 1-e 5 5 5 0.0 0.0 0.0 2.47E-4 2.49E-4 2.51E-4 5.01E-5 0.0 0.0 0.0 11944dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 11945dft: xc 5 5 5 0.61 0.61 0.61 0.61 0.61 0.61 0.12 0.0 0.0 0.0 11946dft:xcrho 45 50 55 9.30E-2 0.10 0.10 9.43E-2 9.70E-2 1.00E-1 1.82E-3 0.0 0.0 0.0 11947dft:tabcd 45 50 55 5.50E-2 5.77E-2 6.10E-2 6.06E-2 6.19E-2 6.40E-2 1.16E-3 0.0 0.0 0.0 11948dft:ebf 45 50 55 3.10E-2 3.47E-2 3.70E-2 3.45E-2 3.66E-2 3.87E-2 7.03E-4 0.0 0.0 0.0 11949dft:excf 45 50 55 2.00E-2 2.35E-2 2.50E-2 2.31E-2 2.43E-2 2.55E-2 4.64E-4 0.0 0.0 0.0 11950dft:diag 6 6 6 0.0 0.0 0.0 8.15E-4 8.17E-4 8.19E-4 1.36E-4 0.0 0.0 0.0 11951dft:vcoul 5 5 5 0.0 0.0 0.0 3.81E-5 4.01E-5 4.20E-5 8.39E-6 0.0 0.0 0.0 11952dft:bld12 5 5 5 2.00E-3 2.00E-3 2.00E-3 6.47E-4 6.47E-4 6.49E-4 1.30E-4 0.0 0.0 0.0 11953dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 2.12E-3 2.13E-3 2.13E-3 4.26E-4 0.0 0.0 0.0 11954dft:fockb 5 5 5 0.61 0.61 0.61 0.62 0.62 0.62 0.12 0.0 0.0 0.0 11955dft:dgemm 41 41 41 0.0 7.50E-4 1.00E-3 1.62E-3 1.67E-3 1.69E-3 4.11E-5 0.0 0.0 0.0 11956dft:scfen 1 1 1 3.00E-3 3.00E-3 3.00E-3 4.64E-3 4.64E-3 4.64E-3 4.64E-3 0.0 0.0 0.0 11957dft:scf 1 1 1 0.74 0.75 0.75 0.76 0.76 0.76 0.76 0.0 0.0 0.0 11958dft:total 1 1 1 0.76 0.77 0.77 0.78 0.78 0.78 0.78 0.0 0.0 0.0 11959 11960 The average no. of pstat calls per process was 2.81D+02 11961 with a timing overhead of 8.43D-05s 11962 11963 11964 Task times cpu: 0.8s wall: 0.8s 11965 11966 11967 NWChem Input Module 11968 ------------------- 11969 11970 11971 11972 NWChem DFT Module 11973 ----------------- 11974 11975 11976 11977 11978 Summary of "ao basis" -> "ao basis" (cartesian) 11979 ------------------------------------------------------------------------------ 11980 Tag Description Shells Functions and Types 11981 ---------------- ------------------------------ ------ --------------------- 11982 Kr user specified 11 29 5s4p2d 11983 11984 11985 int_init: cando_txs set to always be F 11986 Caching 1-el integrals 11987 11988 General Information 11989 ------------------- 11990 SCF calculation type: DFT 11991 Wavefunction type: closed shell. 11992 No. of atoms : 1 11993 No. of electrons : 36 11994 Alpha electrons : 18 11995 Beta electrons : 18 11996 Charge : 0 11997 Spin multiplicity: 1 11998 Use of symmetry is: off; symmetry adaption is: off 11999 Maximum number of iterations: 30 12000 This is a Direct SCF calculation. 12001 AO basis - number of functions: 29 12002 number of shells: 11 12003 Convergence on energy requested: 1.00D-06 12004 Convergence on density requested: 1.00D-05 12005 Convergence on gradient requested: 5.00D-04 12006 12007 XC Information 12008 -------------- 12009 Slater Exchange Functional 1.000 local 12010 VWN V Correlation Functional 1.000 local 12011 12012 Range-Separation Parameters 12013 --------------------------- 12014 Alpha : 0.43 12015 Beta : 0.57 12016 Gamma : 0.25 12017 Short-Range HF : F 12018 12019 Grid Information 12020 ---------------- 12021 Grid used for XC integration: medium 12022 Radial quadrature: Mura-Knowles 12023 Angular quadrature: Lebedev. 12024 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 12025 --- ---------- --------- --------- --------- 12026 Kr 1.15 112 5.0 590 12027 Grid pruning is: on 12028 Number of quadrature shells: 112 12029 Spatial weights used: Erf1 12030 12031 Convergence Information 12032 ----------------------- 12033 Convergence aids based upon iterative change in 12034 total energy or number of iterations. 12035 Levelshifting, if invoked, occurs when the 12036 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 12037 DIIS, if invoked, will attempt to extrapolate 12038 using up to (NFOCK): 10 stored Fock matrices. 12039 12040 Damping( 0%) Levelshifting(0.5) DIIS 12041 --------------- ------------------- --------------- 12042 dE on: start ASAP start 12043 dE off: 2 iters 30 iters 30 iters 12044 12045 12046 Screening Tolerance Information 12047 ------------------------------- 12048 Density screening/tol_rho: 1.00D-10 12049 AO Gaussian exp screening on grid/accAOfunc: 14 12050 CD Gaussian exp screening on grid/accCDfunc: 20 12051 XC Gaussian exp screening on grid/accXCfunc: 20 12052 Schwarz screening/accCoul: 1.00D-08 12053 12054 ================================== 12055 === Current Density Functional === 12056 ================================== 12057 12058 1.00000000 Hartree-Fock Exchange 12059 1.00000000 M11 Exchange (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) 12060 12061 Range-Separation Parameters 12062 --------------------------- 12063 Alpha : 0.43 12064 Beta : 0.57 12065 Gamma : 0.25 12066 Short-Range HF : F 12067 12068 Superposition of Atomic Density Guess 12069 ------------------------------------- 12070 12071 Sum of atomic energies: -2751.43658543 12072 12073 Non-variational initial energy 12074 ------------------------------ 12075 12076 Total energy = -2751.436585 12077 1-e energy = -3827.731820 12078 2-e energy = 1076.295235 12079 HOMO = -0.525439 12080 LUMO = 0.441898 12081 12082 Time after variat. SCF: 22.5 12083 Time prior to 1st pass: 22.5 12084 12085 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 12086 Record size in doubles = 12289 No. of grid_pts per rec = 3070 12087 Max. records in memory = 7 Max. recs in file = 253312716 12088 12089 12090 Memory utilization after 1st SCF pass: 12091 Heap Space remaining (MW): 13.02 13020592 12092 Stack Space remaining (MW): 13.11 13106953 12093 12094 convergence iter energy DeltaE RMS-Dens Diis-err time 12095 ---------------- ----- ----------------- --------- --------- --------- ------ 12096 d= 0,ls=0.0,diis 1 -2750.9624869166 -2.75D+03 1.24D-02 1.16D+00 22.6 12097 d= 0,ls=0.0,diis 2 -2750.9701767054 -7.69D-03 2.53D-03 3.39D-03 22.7 12098 d= 0,ls=0.0,diis 3 -2750.9704074759 -2.31D-04 7.98D-04 3.41D-04 22.8 12099 d= 0,ls=0.0,diis 4 -2750.9704472230 -3.97D-05 7.08D-05 3.34D-06 22.8 12100 d= 0,ls=0.0,diis 5 -2750.9704475881 -3.65D-07 6.94D-06 6.36D-09 22.9 12101 12102 12103 Total DFT energy = -2750.970447588068 12104 One electron energy = -3826.123359257454 12105 Coulomb energy = 1168.189593258187 12106 Exchange-Corr. energy = -93.036681588801 12107 Nuclear repulsion energy = 0.000000000000 12108 12109 Numeric. integr. density = 35.999999985036 12110 12111 Total iterative time = 0.5s 12112 12113 12114 12115 DFT Final Molecular Orbital Analysis 12116 ------------------------------------ 12117 12118 Vector 8 Occ=2.000000D+00 E=-7.537246D+00 12119 MO Center= 9.6D-17, 2.1D-16, 1.7D-16, r^2= 9.8D-02 12120 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12121 ----- ------------ --------------- ----- ------------ --------------- 12122 9 0.778061 1 Kr px 11 -0.566322 1 Kr pz 12123 10 0.510540 1 Kr py 6 -0.321183 1 Kr px 12124 8 0.233777 1 Kr pz 7 -0.210750 1 Kr py 12125 12126 Vector 9 Occ=2.000000D+00 E=-7.537246D+00 12127 MO Center= -2.8D-17, -1.8D-16, 7.1D-17, r^2= 9.8D-02 12128 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12129 ----- ------------ --------------- ----- ------------ --------------- 12130 10 0.791444 1 Kr py 9 -0.704178 1 Kr px 12131 7 -0.326707 1 Kr py 6 0.290684 1 Kr px 12132 11 -0.253971 1 Kr pz 12133 12134 Vector 10 Occ=2.000000D+00 E=-3.407788D+00 12135 MO Center= 1.6D-16, 7.6D-17, -1.2D-16, r^2= 1.1D-01 12136 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12137 ----- ------------ --------------- ----- ------------ --------------- 12138 18 0.874681 1 Kr dxx 22 0.757932 1 Kr dyz 12139 23 -0.512595 1 Kr dzz 21 -0.362087 1 Kr dyy 12140 20 -0.267392 1 Kr dxz 12141 12142 Vector 11 Occ=2.000000D+00 E=-3.407788D+00 12143 MO Center= 7.7D-17, -8.7D-18, 5.5D-17, r^2= 1.1D-01 12144 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12145 ----- ------------ --------------- ----- ------------ --------------- 12146 22 1.435103 1 Kr dyz 19 0.569454 1 Kr dxy 12147 20 0.393172 1 Kr dxz 18 -0.363395 1 Kr dxx 12148 23 0.267276 1 Kr dzz 12149 12150 Vector 12 Occ=2.000000D+00 E=-3.407788D+00 12151 MO Center= -3.0D-17, 8.8D-17, -1.4D-17, r^2= 1.1D-01 12152 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12153 ----- ------------ --------------- ----- ------------ --------------- 12154 19 1.255925 1 Kr dxy 20 -0.635499 1 Kr dxz 12155 21 -0.501503 1 Kr dyy 23 0.407151 1 Kr dzz 12156 22 -0.360945 1 Kr dyz 12157 12158 Vector 13 Occ=2.000000D+00 E=-3.407788D+00 12159 MO Center= -8.9D-17, -2.0D-16, -1.2D-16, r^2= 1.1D-01 12160 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12161 ----- ------------ --------------- ----- ------------ --------------- 12162 19 0.987657 1 Kr dxy 23 -0.695205 1 Kr dzz 12163 21 0.685895 1 Kr dyy 22 -0.254613 1 Kr dyz 12164 12165 Vector 14 Occ=2.000000D+00 E=-3.407788D+00 12166 MO Center= -1.0D-16, 4.6D-17, 8.4D-17, r^2= 1.1D-01 12167 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12168 ----- ------------ --------------- ----- ------------ --------------- 12169 20 1.522514 1 Kr dxz 22 -0.367089 1 Kr dyz 12170 21 -0.354465 1 Kr dyy 19 0.294485 1 Kr dxy 12171 18 0.286072 1 Kr dxx 12172 12173 Vector 15 Occ=2.000000D+00 E=-9.851973D-01 12174 MO Center= 2.3D-16, 6.0D-17, 2.4D-16, r^2= 8.4D-01 12175 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12176 ----- ------------ --------------- ----- ------------ --------------- 12177 4 0.650865 1 Kr s 5 -0.517599 1 Kr s 12178 3 0.497226 1 Kr s 2 0.173673 1 Kr s 12179 12180 Vector 16 Occ=2.000000D+00 E=-4.484667D-01 12181 MO Center= 1.2D-16, -5.1D-17, -1.3D-16, r^2= 1.3D+00 12182 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12183 ----- ------------ --------------- ----- ------------ --------------- 12184 13 0.802562 1 Kr py 10 0.378332 1 Kr py 12185 14 0.315746 1 Kr pz 16 0.269616 1 Kr py 12186 12187 Vector 17 Occ=2.000000D+00 E=-4.484667D-01 12188 MO Center= 1.1D-16, 5.0D-18, -1.6D-18, r^2= 1.3D+00 12189 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12190 ----- ------------ --------------- ----- ------------ --------------- 12191 14 0.649114 1 Kr pz 12 0.491391 1 Kr px 12192 11 0.305996 1 Kr pz 13 -0.290214 1 Kr py 12193 9 0.231644 1 Kr px 17 0.218066 1 Kr pz 12194 15 0.165080 1 Kr px 12195 12196 Vector 18 Occ=2.000000D+00 E=-4.484667D-01 12197 MO Center= 2.0D-16, 2.2D-18, -1.9D-16, r^2= 1.3D+00 12198 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12199 ----- ------------ --------------- ----- ------------ --------------- 12200 12 0.708757 1 Kr px 14 -0.475388 1 Kr pz 12201 9 0.334112 1 Kr px 15 0.238102 1 Kr px 12202 11 -0.224100 1 Kr pz 17 -0.159704 1 Kr pz 12203 12204 Vector 19 Occ=0.000000D+00 E= 3.929882D-01 12205 MO Center= 2.9D-15, 1.1D-13, 8.4D-15, r^2= 3.6D+00 12206 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12207 ----- ------------ --------------- ----- ------------ --------------- 12208 16 1.263198 1 Kr py 13 -1.117293 1 Kr py 12209 10 -0.370994 1 Kr py 12210 12211 Vector 20 Occ=0.000000D+00 E= 3.929882D-01 12212 MO Center= -3.2D-14, -2.3D-15, 4.2D-14, r^2= 3.6D+00 12213 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12214 ----- ------------ --------------- ----- ------------ --------------- 12215 17 1.011415 1 Kr pz 14 -0.894592 1 Kr pz 12216 15 -0.760957 1 Kr px 12 0.673063 1 Kr px 12217 11 -0.297047 1 Kr pz 9 0.223489 1 Kr px 12218 12219 Vector 21 Occ=0.000000D+00 E= 3.929882D-01 12220 MO Center= 2.6D-14, -2.1D-15, 2.0D-14, r^2= 3.6D+00 12221 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12222 ----- ------------ --------------- ----- ------------ --------------- 12223 15 1.012471 1 Kr px 12 -0.895526 1 Kr px 12224 17 0.757389 1 Kr pz 14 -0.669907 1 Kr pz 12225 9 -0.297357 1 Kr px 11 -0.222441 1 Kr pz 12226 12227 Vector 22 Occ=0.000000D+00 E= 3.952321D-01 12228 MO Center= 3.0D-15, -1.1D-13, -7.1D-14, r^2= 2.7D+00 12229 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12230 ----- ------------ --------------- ----- ------------ --------------- 12231 5 3.546046 1 Kr s 4 1.910803 1 Kr s 12232 24 -0.710563 1 Kr dxx 27 -0.710563 1 Kr dyy 12233 29 -0.710563 1 Kr dzz 3 -0.307640 1 Kr s 12234 2 0.196358 1 Kr s 12235 12236 Vector 23 Occ=0.000000D+00 E= 6.496598D-01 12237 MO Center= 4.2D-16, 1.5D-16, 2.6D-16, r^2= 1.2D+00 12238 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12239 ----- ------------ --------------- ----- ------------ --------------- 12240 24 1.009762 1 Kr dxx 29 -0.594402 1 Kr dzz 12241 27 -0.415360 1 Kr dyy 18 -0.224947 1 Kr dxx 12242 12243 Vector 24 Occ=0.000000D+00 E= 6.496598D-01 12244 MO Center= 3.3D-17, -1.7D-16, 3.3D-16, r^2= 1.2D+00 12245 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12246 ----- ------------ --------------- ----- ------------ --------------- 12247 27 0.928249 1 Kr dyy 29 -0.815718 1 Kr dzz 12248 21 -0.206788 1 Kr dyy 23 0.181720 1 Kr dzz 12249 12250 Vector 25 Occ=0.000000D+00 E= 6.496598D-01 12251 MO Center= -3.8D-16, 8.7D-17, 1.3D-16, r^2= 1.2D+00 12252 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12253 ----- ------------ --------------- ----- ------------ --------------- 12254 26 1.319989 1 Kr dxz 25 1.068827 1 Kr dxy 12255 28 -0.414648 1 Kr dyz 20 -0.294057 1 Kr dxz 12256 19 -0.238105 1 Kr dxy 12257 12258 Vector 26 Occ=0.000000D+00 E= 6.496598D-01 12259 MO Center= 4.6D-17, -2.4D-16, -1.7D-16, r^2= 1.2D+00 12260 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12261 ----- ------------ --------------- ----- ------------ --------------- 12262 28 1.435813 1 Kr dyz 26 0.880807 1 Kr dxz 12263 25 -0.526751 1 Kr dxy 22 -0.319860 1 Kr dyz 12264 20 -0.196220 1 Kr dxz 12265 12266 Vector 27 Occ=0.000000D+00 E= 6.496598D-01 12267 MO Center= -6.6D-17, -1.6D-16, 1.2D-16, r^2= 1.2D+00 12268 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12269 ----- ------------ --------------- ----- ------------ --------------- 12270 25 1.291197 1 Kr dxy 28 0.936651 1 Kr dyz 12271 26 -0.755151 1 Kr dxz 19 -0.287643 1 Kr dxy 12272 22 -0.208660 1 Kr dyz 20 0.168227 1 Kr dxz 12273 12274 Vector 28 Occ=0.000000D+00 E= 1.931396D+00 12275 MO Center= -1.1D-17, -9.6D-17, 1.9D-17, r^2= 1.7D+00 12276 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12277 ----- ------------ --------------- ----- ------------ --------------- 12278 5 4.022906 1 Kr s 24 -1.970904 1 Kr dxx 12279 27 -1.970904 1 Kr dyy 29 -1.970904 1 Kr dzz 12280 3 -0.945060 1 Kr s 4 -0.518383 1 Kr s 12281 2 -0.162917 1 Kr s 12282 12283 ----------------------- 12284 Performance information 12285 ----------------------- 12286 12287 Timer overhead = 3.00D-07 seconds/call 12288 12289 Nr. of calls CPU time (s) Wall time (s) GFlops 12290 --------------- ------------------- ------------------------------ ------------------- 12291Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 12292dft: 1-e 5 5 5 0.0 0.0 0.0 2.44E-4 2.46E-4 2.48E-4 4.95E-5 0.0 0.0 0.0 12293dft: gues 1 1 1 5.80E-2 6.02E-2 6.20E-2 6.37E-2 6.37E-2 6.37E-2 6.37E-2 0.0 0.0 0.0 12294dft: xc 5 5 5 0.47 0.48 0.48 0.48 0.48 0.48 9.63E-2 0.0 0.0 0.0 12295dft:xcrho 40 50 60 9.50E-2 9.57E-2 9.80E-2 9.53E-2 9.70E-2 9.91E-2 1.65E-3 0.0 0.0 0.0 12296dft:tabcd 40 50 60 6.00E-2 6.37E-2 6.80E-2 5.98E-2 6.16E-2 6.40E-2 1.07E-3 0.0 0.0 0.0 12297dft:ebf 40 50 60 3.40E-2 3.60E-2 4.00E-2 3.49E-2 3.69E-2 3.93E-2 6.55E-4 0.0 0.0 0.0 12298dft:excf 40 50 60 1.90E-2 2.32E-2 2.50E-2 2.27E-2 2.41E-2 2.54E-2 4.23E-4 0.0 0.0 0.0 12299dft:diag 6 6 6 1.00E-3 1.75E-3 2.00E-3 8.31E-4 8.32E-4 8.33E-4 1.39E-4 0.0 0.0 0.0 12300dft:vcoul 5 5 5 0.0 0.0 0.0 3.74E-5 3.99E-5 4.15E-5 8.30E-6 0.0 0.0 0.0 12301dft:bld12 5 5 5 0.0 0.0 0.0 6.26E-4 6.27E-4 6.27E-4 1.25E-4 0.0 0.0 0.0 12302dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 2.12E-3 2.12E-3 2.12E-3 4.24E-4 0.0 0.0 0.0 12303dft:fockb 5 5 5 0.47 0.48 0.48 0.48 0.48 0.48 9.64E-2 0.0 0.0 0.0 12304dft:dgemm 41 41 41 0.0 7.50E-4 1.00E-3 1.59E-3 1.64E-3 1.66E-3 4.04E-5 0.0 0.0 0.0 12305dft:scfen 1 1 1 2.00E-3 3.25E-3 5.00E-3 4.49E-3 4.49E-3 4.49E-3 4.49E-3 0.0 0.0 0.0 12306dft:scf 1 1 1 0.54 0.55 0.55 0.56 0.56 0.56 0.56 0.0 0.0 0.0 12307dft:total 1 1 1 0.55 0.56 0.56 0.57 0.57 0.57 0.57 0.0 0.0 0.0 12308 12309 The average no. of pstat calls per process was 2.81D+02 12310 with a timing overhead of 8.43D-05s 12311 12312 12313 Task times cpu: 0.6s wall: 0.6s 12314 12315 12316 NWChem Input Module 12317 ------------------- 12318 12319 12320 12321 NWChem DFT Module 12322 ----------------- 12323 12324 12325 12326 12327 Summary of "ao basis" -> "ao basis" (cartesian) 12328 ------------------------------------------------------------------------------ 12329 Tag Description Shells Functions and Types 12330 ---------------- ------------------------------ ------ --------------------- 12331 Kr user specified 11 29 5s4p2d 12332 12333 12334 int_init: cando_txs set to always be F 12335 Caching 1-el integrals 12336 12337 General Information 12338 ------------------- 12339 SCF calculation type: DFT 12340 Wavefunction type: closed shell. 12341 No. of atoms : 1 12342 No. of electrons : 36 12343 Alpha electrons : 18 12344 Beta electrons : 18 12345 Charge : 0 12346 Spin multiplicity: 1 12347 Use of symmetry is: off; symmetry adaption is: off 12348 Maximum number of iterations: 30 12349 This is a Direct SCF calculation. 12350 AO basis - number of functions: 29 12351 number of shells: 11 12352 Convergence on energy requested: 1.00D-06 12353 Convergence on density requested: 1.00D-05 12354 Convergence on gradient requested: 5.00D-04 12355 12356 XC Information 12357 -------------- 12358 Slater Exchange Functional 1.000 local 12359 VWN V Correlation Functional 1.000 local 12360 12361 Range-Separation Parameters 12362 --------------------------- 12363 Alpha : 0.00 12364 Beta : 1.00 12365 Gamma : 0.30 12366 Short-Range HF : F 12367 12368 Grid Information 12369 ---------------- 12370 Grid used for XC integration: medium 12371 Radial quadrature: Mura-Knowles 12372 Angular quadrature: Lebedev. 12373 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 12374 --- ---------- --------- --------- --------- 12375 Kr 1.15 112 5.0 590 12376 Grid pruning is: on 12377 Number of quadrature shells: 112 12378 Spatial weights used: Erf1 12379 12380 Convergence Information 12381 ----------------------- 12382 Convergence aids based upon iterative change in 12383 total energy or number of iterations. 12384 Levelshifting, if invoked, occurs when the 12385 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 12386 DIIS, if invoked, will attempt to extrapolate 12387 using up to (NFOCK): 10 stored Fock matrices. 12388 12389 Damping( 0%) Levelshifting(0.5) DIIS 12390 --------------- ------------------- --------------- 12391 dE on: start ASAP start 12392 dE off: 2 iters 30 iters 30 iters 12393 12394 12395 Screening Tolerance Information 12396 ------------------------------- 12397 Density screening/tol_rho: 1.00D-10 12398 AO Gaussian exp screening on grid/accAOfunc: 14 12399 CD Gaussian exp screening on grid/accCDfunc: 20 12400 XC Gaussian exp screening on grid/accXCfunc: 20 12401 Schwarz screening/accCoul: 1.00D-08 12402 12403 ================================== 12404 === Current Density Functional === 12405 ================================== 12406 12407 1.00000000 Hartree-Fock Exchange 12408 1.00000000 WPBE Exchange (E Weintraub, TM Henderson, GE Scuseria, J.Chem.Theory.Comput. 5, 754 (2009) doi:10.1021/ct800530u) 12409 12410 Range-Separation Parameters 12411 --------------------------- 12412 Alpha : 0.00 12413 Beta : 1.00 12414 Gamma : 0.30 12415 Short-Range HF : F 12416 12417 Superposition of Atomic Density Guess 12418 ------------------------------------- 12419 12420 Sum of atomic energies: -2751.43658543 12421 12422 Non-variational initial energy 12423 ------------------------------ 12424 12425 Total energy = -2751.436585 12426 1-e energy = -3827.731820 12427 2-e energy = 1076.295235 12428 HOMO = -0.525439 12429 LUMO = 0.441898 12430 12431 Time after variat. SCF: 23.0 12432 Time prior to 1st pass: 23.0 12433 12434 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 12435 Record size in doubles = 12289 No. of grid_pts per rec = 3070 12436 Max. records in memory = 7 Max. recs in file = 253312716 12437 12438 12439 Memory utilization after 1st SCF pass: 12440 Heap Space remaining (MW): 13.02 13020592 12441 Stack Space remaining (MW): 13.11 13106953 12442 12443 convergence iter energy DeltaE RMS-Dens Diis-err time 12444 ---------------- ----- ----------------- --------- --------- --------- ------ 12445 d= 0,ls=0.0,diis 1 -2751.1206461117 -2.75D+03 8.85D-03 7.36D-01 23.1 12446 d= 0,ls=0.0,diis 2 -2751.1260349773 -5.39D-03 1.72D-03 1.95D-03 23.2 12447 d= 0,ls=0.0,diis 3 -2751.1261383595 -1.03D-04 5.00D-04 1.49D-04 23.3 12448 d= 0,ls=0.0,diis 4 -2751.1261534628 -1.51D-05 4.98D-05 1.74D-06 23.4 12449 d= 0,ls=0.0,diis 5 -2751.1261536439 -1.81D-07 2.95D-06 2.11D-09 23.5 12450 12451 12452 Total DFT energy = -2751.126153643926 12453 One electron energy = -3826.694250060870 12454 Coulomb energy = 1168.783382879559 12455 Exchange-Corr. energy = -93.215286462615 12456 Nuclear repulsion energy = 0.000000000000 12457 12458 Numeric. integr. density = 35.999999986465 12459 12460 Total iterative time = 0.4s 12461 12462 12463 12464 DFT Final Molecular Orbital Analysis 12465 ------------------------------------ 12466 12467 Vector 8 Occ=2.000000D+00 E=-7.261573D+00 12468 MO Center= 1.1D-16, 1.9D-16, 1.1D-16, r^2= 9.8D-02 12469 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12470 ----- ------------ --------------- ----- ------------ --------------- 12471 11 0.863622 1 Kr pz 9 0.546135 1 Kr px 12472 10 0.378926 1 Kr py 8 -0.356153 1 Kr pz 12473 6 -0.225223 1 Kr px 7 -0.156267 1 Kr py 12474 12475 Vector 9 Occ=2.000000D+00 E=-7.261573D+00 12476 MO Center= 4.6D-17, -1.9D-16, -1.5D-16, r^2= 9.8D-02 12477 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12478 ----- ------------ --------------- ----- ------------ --------------- 12479 10 0.941263 1 Kr py 9 -0.545018 1 Kr px 12480 7 -0.388171 1 Kr py 6 0.224762 1 Kr px 12481 12482 Vector 10 Occ=2.000000D+00 E=-3.211610D+00 12483 MO Center= -7.1D-17, -1.6D-18, -3.0D-17, r^2= 1.1D-01 12484 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12485 ----- ------------ --------------- ----- ------------ --------------- 12486 18 0.881245 1 Kr dxx 23 -0.837625 1 Kr dzz 12487 12488 Vector 11 Occ=2.000000D+00 E=-3.211610D+00 12489 MO Center= 2.5D-17, 1.3D-16, 4.7D-17, r^2= 1.1D-01 12490 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12491 ----- ------------ --------------- ----- ------------ --------------- 12492 21 0.992390 1 Kr dyy 23 -0.533971 1 Kr dzz 12493 18 -0.458419 1 Kr dxx 12494 12495 Vector 12 Occ=2.000000D+00 E=-3.211610D+00 12496 MO Center= 7.0D-17, -1.9D-17, 3.8D-17, r^2= 1.1D-01 12497 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12498 ----- ------------ --------------- ----- ------------ --------------- 12499 20 1.671268 1 Kr dxz 22 -0.406933 1 Kr dyz 12500 12501 Vector 13 Occ=2.000000D+00 E=-3.211610D+00 12502 MO Center= 4.6D-18, -1.1D-16, 8.5D-18, r^2= 1.1D-01 12503 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12504 ----- ------------ --------------- ----- ------------ --------------- 12505 22 1.573390 1 Kr dyz 19 0.572359 1 Kr dxy 12506 20 0.396322 1 Kr dxz 12507 12508 Vector 14 Occ=2.000000D+00 E=-3.211610D+00 12509 MO Center= -7.5D-17, -3.5D-19, 2.4D-17, r^2= 1.1D-01 12510 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12511 ----- ------------ --------------- ----- ------------ --------------- 12512 19 1.622078 1 Kr dxy 22 -0.564864 1 Kr dyz 12513 12514 Vector 15 Occ=2.000000D+00 E=-9.463742D-01 12515 MO Center= -2.9D-17, -6.2D-18, -8.6D-17, r^2= 8.4D-01 12516 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12517 ----- ------------ --------------- ----- ------------ --------------- 12518 4 0.649940 1 Kr s 5 -0.494620 1 Kr s 12519 3 0.485382 1 Kr s 2 0.172006 1 Kr s 12520 12521 Vector 16 Occ=2.000000D+00 E=-4.400151D-01 12522 MO Center= -3.3D-16, 4.6D-16, 5.3D-16, r^2= 1.3D+00 12523 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12524 ----- ------------ --------------- ----- ------------ --------------- 12525 14 0.756693 1 Kr pz 11 0.354708 1 Kr pz 12526 12 0.324197 1 Kr px 13 0.301876 1 Kr py 12527 17 0.238308 1 Kr pz 9 0.151971 1 Kr px 12528 12529 Vector 17 Occ=2.000000D+00 E=-4.400151D-01 12530 MO Center= 4.9D-17, -7.9D-17, -1.4D-16, r^2= 1.3D+00 12531 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12532 ----- ------------ --------------- ----- ------------ --------------- 12533 12 0.740800 1 Kr px 14 -0.409009 1 Kr pz 12534 9 0.347258 1 Kr px 15 0.233303 1 Kr px 12535 13 0.229661 1 Kr py 11 -0.191727 1 Kr pz 12536 12537 Vector 18 Occ=2.000000D+00 E=-4.400151D-01 12538 MO Center= 1.9D-16, 4.4D-16, -6.7D-17, r^2= 1.3D+00 12539 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12540 ----- ------------ --------------- ----- ------------ --------------- 12541 13 0.790533 1 Kr py 10 0.370571 1 Kr py 12542 12 -0.339012 1 Kr px 16 0.248966 1 Kr py 12543 14 -0.170130 1 Kr pz 9 -0.158916 1 Kr px 12544 12545 Vector 19 Occ=0.000000D+00 E= 3.998930D-01 12546 MO Center= 2.6D-15, 3.1D-15, 1.3D-14, r^2= 3.6D+00 12547 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12548 ----- ------------ --------------- ----- ------------ --------------- 12549 17 1.209815 1 Kr pz 14 -1.058105 1 Kr pz 12550 11 -0.349461 1 Kr pz 16 0.289892 1 Kr py 12551 15 0.255824 1 Kr px 13 -0.253540 1 Kr py 12552 12 -0.223744 1 Kr px 12553 12554 Vector 20 Occ=0.000000D+00 E= 3.998930D-01 12555 MO Center= -2.5D-14, 1.1D-14, 2.6D-15, r^2= 3.6D+00 12556 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12557 ----- ------------ --------------- ----- ------------ --------------- 12558 15 1.165709 1 Kr px 12 -1.019530 1 Kr px 12559 16 -0.487264 1 Kr py 13 0.426161 1 Kr py 12560 9 -0.336721 1 Kr px 12561 12562 Vector 21 Occ=0.000000D+00 E= 3.998930D-01 12563 MO Center= 8.8D-15, 2.4D-14, -7.9D-15, r^2= 3.6D+00 12564 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12565 ----- ------------ --------------- ----- ------------ --------------- 12566 16 1.136518 1 Kr py 13 -0.993999 1 Kr py 12567 15 0.434526 1 Kr px 12 -0.380037 1 Kr px 12568 17 -0.364212 1 Kr pz 10 -0.328289 1 Kr py 12569 14 0.318540 1 Kr pz 12570 12571 Vector 22 Occ=0.000000D+00 E= 4.146160D-01 12572 MO Center= 1.4D-14, -3.7D-14, -7.9D-15, r^2= 2.8D+00 12573 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12574 ----- ------------ --------------- ----- ------------ --------------- 12575 5 3.552294 1 Kr s 4 1.908240 1 Kr s 12576 24 -0.713734 1 Kr dxx 27 -0.713734 1 Kr dyy 12577 29 -0.713734 1 Kr dzz 3 -0.303886 1 Kr s 12578 2 0.194589 1 Kr s 12579 12580 Vector 23 Occ=0.000000D+00 E= 6.310475D-01 12581 MO Center= 1.2D-17, -1.3D-15, -1.3D-15, r^2= 1.2D+00 12582 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12583 ----- ------------ --------------- ----- ------------ --------------- 12584 29 -0.889466 1 Kr dzz 27 0.875439 1 Kr dyy 12585 23 0.200473 1 Kr dzz 21 -0.197311 1 Kr dyy 12586 12587 Vector 24 Occ=0.000000D+00 E= 6.310475D-01 12588 MO Center= -2.8D-17, 6.3D-17, -1.2D-16, r^2= 1.2D+00 12589 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12590 ----- ------------ --------------- ----- ------------ --------------- 12591 24 1.018968 1 Kr dxx 27 -0.521632 1 Kr dyy 12592 29 -0.497336 1 Kr dzz 18 -0.229661 1 Kr dxx 12593 12594 Vector 25 Occ=0.000000D+00 E= 6.310475D-01 12595 MO Center= 6.7D-16, -1.3D-15, 1.2D-15, r^2= 1.2D+00 12596 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12597 ----- ------------ --------------- ----- ------------ --------------- 12598 28 1.586268 1 Kr dyz 25 0.616782 1 Kr dxy 12599 26 -0.467772 1 Kr dxz 22 -0.357522 1 Kr dyz 12600 12601 Vector 26 Occ=0.000000D+00 E= 6.310475D-01 12602 MO Center= -1.3D-16, 1.5D-16, 8.4D-17, r^2= 1.2D+00 12603 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12604 ----- ------------ --------------- ----- ------------ --------------- 12605 25 1.556175 1 Kr dxy 26 0.737226 1 Kr dxz 12606 28 -0.387681 1 Kr dyz 19 -0.350739 1 Kr dxy 12607 20 -0.166160 1 Kr dxz 12608 12609 Vector 27 Occ=0.000000D+00 E= 6.310475D-01 12610 MO Center= 8.9D-18, 2.9D-17, 2.1D-16, r^2= 1.2D+00 12611 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12612 ----- ------------ --------------- ----- ------------ --------------- 12613 26 1.534003 1 Kr dxz 28 0.670026 1 Kr dyz 12614 25 -0.559803 1 Kr dxy 20 -0.345742 1 Kr dxz 12615 22 -0.151014 1 Kr dyz 12616 12617 Vector 28 Occ=0.000000D+00 E= 1.904725D+00 12618 MO Center= 9.6D-18, -1.9D-16, -1.4D-17, r^2= 1.7D+00 12619 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12620 ----- ------------ --------------- ----- ------------ --------------- 12621 5 4.021858 1 Kr s 24 -1.970474 1 Kr dxx 12622 27 -1.970474 1 Kr dyy 29 -1.970474 1 Kr dzz 12623 3 -0.941329 1 Kr s 4 -0.525065 1 Kr s 12624 2 -0.163023 1 Kr s 12625 12626 ----------------------- 12627 Performance information 12628 ----------------------- 12629 12630 Timer overhead = 3.00D-07 seconds/call 12631 12632 Nr. of calls CPU time (s) Wall time (s) GFlops 12633 --------------- ------------------- ------------------------------ ------------------- 12634Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 12635dft: 1-e 5 5 5 1.00E-3 1.75E-3 2.00E-3 2.65E-4 2.67E-4 2.68E-4 5.35E-5 0.0 0.0 0.0 12636dft: gues 1 1 1 6.00E-2 6.20E-2 6.40E-2 6.37E-2 6.37E-2 6.37E-2 6.37E-2 0.0 0.0 0.0 12637dft: xc 5 5 5 0.42 0.43 0.43 0.43 0.43 0.43 8.66E-2 0.0 0.0 0.0 12638dft:xcrho 40 50 60 3.50E-2 4.07E-2 4.40E-2 3.90E-2 4.09E-2 4.31E-2 7.19E-4 0.0 0.0 0.0 12639dft:tabcd 40 50 60 5.10E-2 5.87E-2 6.50E-2 5.56E-2 5.79E-2 6.12E-2 1.02E-3 0.0 0.0 0.0 12640dft:ebf 40 50 60 3.20E-2 3.57E-2 3.90E-2 3.49E-2 3.69E-2 3.92E-2 6.54E-4 0.0 0.0 0.0 12641dft:excf 40 50 60 3.00E-2 3.57E-2 4.10E-2 3.56E-2 3.78E-2 3.97E-2 6.61E-4 0.0 0.0 0.0 12642dft:diag 6 6 6 9.99E-4 1.00E-3 1.00E-3 8.28E-4 8.30E-4 8.31E-4 1.38E-4 0.0 0.0 0.0 12643dft:vcoul 5 5 5 0.0 0.0 0.0 3.84E-5 4.01E-5 4.15E-5 8.30E-6 0.0 0.0 0.0 12644dft:bld12 5 5 5 2.00E-3 2.00E-3 2.00E-3 6.43E-4 6.44E-4 6.45E-4 1.29E-4 0.0 0.0 0.0 12645dft:diis 5 5 5 3.00E-3 3.25E-3 4.00E-3 2.13E-3 2.13E-3 2.14E-3 4.27E-4 0.0 0.0 0.0 12646dft:fockb 5 5 5 0.42 0.43 0.43 0.43 0.43 0.43 8.67E-2 0.0 0.0 0.0 12647dft:dgemm 41 41 41 2.00E-3 2.00E-3 2.00E-3 1.60E-3 1.65E-3 1.67E-3 4.07E-5 0.0 0.0 0.0 12648dft:scfen 1 1 1 3.00E-3 4.00E-3 5.00E-3 4.41E-3 4.41E-3 4.41E-3 4.41E-3 0.0 0.0 0.0 12649dft:scf 1 1 1 0.49 0.50 0.51 0.51 0.51 0.51 0.51 0.0 0.0 0.0 12650dft:total 1 1 1 0.51 0.51 0.52 0.52 0.52 0.52 0.52 0.0 0.0 0.0 12651 12652 The average no. of pstat calls per process was 2.81D+02 12653 with a timing overhead of 8.43D-05s 12654 12655 12656 Task times cpu: 0.5s wall: 0.5s 12657 12658 12659 NWChem Input Module 12660 ------------------- 12661 12662 12663 12664 NWChem DFT Module 12665 ----------------- 12666 12667 12668 12669 12670 Summary of "ao basis" -> "ao basis" (cartesian) 12671 ------------------------------------------------------------------------------ 12672 Tag Description Shells Functions and Types 12673 ---------------- ------------------------------ ------ --------------------- 12674 Kr user specified 11 29 5s4p2d 12675 12676 12677 Caching 1-el integrals 12678 12679 General Information 12680 ------------------- 12681 SCF calculation type: DFT 12682 Wavefunction type: closed shell. 12683 No. of atoms : 1 12684 No. of electrons : 36 12685 Alpha electrons : 18 12686 Beta electrons : 18 12687 Charge : 0 12688 Spin multiplicity: 1 12689 Use of symmetry is: off; symmetry adaption is: off 12690 Maximum number of iterations: 30 12691 AO basis - number of functions: 29 12692 number of shells: 11 12693 Convergence on energy requested: 1.00D-06 12694 Convergence on density requested: 1.00D-05 12695 Convergence on gradient requested: 5.00D-04 12696 12697 XC Information 12698 -------------- 12699 Slater Exchange Functional 1.000 local 12700 VWN V Correlation Functional 1.000 local 12701 12702 Grid Information 12703 ---------------- 12704 Grid used for XC integration: medium 12705 Radial quadrature: Mura-Knowles 12706 Angular quadrature: Lebedev. 12707 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 12708 --- ---------- --------- --------- --------- 12709 Kr 1.15 112 5.0 590 12710 Grid pruning is: on 12711 Number of quadrature shells: 112 12712 Spatial weights used: Erf1 12713 12714 Convergence Information 12715 ----------------------- 12716 Convergence aids based upon iterative change in 12717 total energy or number of iterations. 12718 Levelshifting, if invoked, occurs when the 12719 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 12720 DIIS, if invoked, will attempt to extrapolate 12721 using up to (NFOCK): 10 stored Fock matrices. 12722 12723 Damping( 0%) Levelshifting(0.5) DIIS 12724 --------------- ------------------- --------------- 12725 dE on: start ASAP start 12726 dE off: 2 iters 30 iters 30 iters 12727 12728 12729 Screening Tolerance Information 12730 ------------------------------- 12731 Density screening/tol_rho: 1.00D-10 12732 AO Gaussian exp screening on grid/accAOfunc: 14 12733 CD Gaussian exp screening on grid/accCDfunc: 20 12734 XC Gaussian exp screening on grid/accXCfunc: 20 12735 Schwarz screening/accCoul: 1.00D-08 12736 12737 ================================== 12738 === Current Density Functional === 12739 ================================== 12740 12741 1.00000000 VS98 Exchange (T van Voorhis, GE Scuseria, J.Chem.Phys. 109, 400 (1998) doi:10.1063/1.3005348) 12742 12743 Superposition of Atomic Density Guess 12744 ------------------------------------- 12745 12746 Sum of atomic energies: -2751.43658543 12747 12748 Non-variational initial energy 12749 ------------------------------ 12750 12751 Total energy = -2751.436585 12752 1-e energy = -3827.731820 12753 2-e energy = 1076.295235 12754 HOMO = -0.525439 12755 LUMO = 0.441898 12756 12757 Time after variat. SCF: 23.6 12758 Time prior to 1st pass: 23.6 12759 12760 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 12761 Record size in doubles = 12289 No. of grid_pts per rec = 3070 12762 Max. records in memory = 7 Max. recs in file = 253312716 12763 12764 12765 Memory utilization after 1st SCF pass: 12766 Heap Space remaining (MW): 13.02 13016800 12767 Stack Space remaining (MW): 13.11 13106953 12768 12769 convergence iter energy DeltaE RMS-Dens Diis-err time 12770 ---------------- ----- ----------------- --------- --------- --------- ------ 12771 d= 0,ls=0.0,diis 1 -2752.4701991448 -2.75D+03 1.05D-02 1.84D+00 23.7 12772 d= 0,ls=0.0,diis 2 -2752.4765653024 -6.37D-03 3.22D-03 1.45D-03 23.9 12773 d= 0,ls=0.0,diis 3 -2752.4766991536 -1.34D-04 1.28D-03 6.70D-04 24.0 12774 d= 0,ls=0.0,diis 4 -2752.4768007647 -1.02D-04 4.77D-05 4.04D-06 24.1 12775 d= 0,ls=0.0,diis 5 -2752.4768009818 -2.17D-07 9.52D-07 2.99D-10 24.2 12776 12777 12778 Total DFT energy = -2752.476800981762 12779 One electron energy = -3827.956756847790 12780 Coulomb energy = 1170.094912197743 12781 Exchange-Corr. energy = -94.614956331715 12782 Nuclear repulsion energy = 0.000000000000 12783 12784 Numeric. integr. density = 35.999999987696 12785 12786 Total iterative time = 0.6s 12787 12788 12789 12790 DFT Final Molecular Orbital Analysis 12791 ------------------------------------ 12792 12793 Vector 8 Occ=2.000000D+00 E=-7.223486D+00 12794 MO Center= 1.3D-16, -5.5D-17, 1.3D-16, r^2= 9.8D-02 12795 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12796 ----- ------------ --------------- ----- ------------ --------------- 12797 10 0.766902 1 Kr py 9 0.755271 1 Kr px 12798 7 -0.316686 1 Kr py 6 -0.311883 1 Kr px 12799 11 0.169951 1 Kr pz 12800 12801 Vector 9 Occ=2.000000D+00 E=-7.223486D+00 12802 MO Center= -1.1D-16, 1.5D-16, 1.1D-16, r^2= 9.8D-02 12803 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12804 ----- ------------ --------------- ----- ------------ --------------- 12805 10 -0.773516 1 Kr py 9 0.757301 1 Kr px 12806 7 0.319417 1 Kr py 6 -0.312721 1 Kr px 12807 12808 Vector 10 Occ=2.000000D+00 E=-3.144704D+00 12809 MO Center= -3.1D-18, 1.7D-17, 3.7D-17, r^2= 1.1D-01 12810 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12811 ----- ------------ --------------- ----- ------------ --------------- 12812 20 1.414674 1 Kr dxz 21 0.541639 1 Kr dyy 12813 18 -0.295012 1 Kr dxx 19 0.256051 1 Kr dxy 12814 23 -0.246628 1 Kr dzz 12815 12816 Vector 11 Occ=2.000000D+00 E=-3.144704D+00 12817 MO Center= 7.2D-18, 7.7D-17, -2.2D-18, r^2= 1.1D-01 12818 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12819 ----- ------------ --------------- ----- ------------ --------------- 12820 22 1.662713 1 Kr dyz 19 0.287090 1 Kr dxy 12821 20 0.244215 1 Kr dxz 12822 12823 Vector 12 Occ=2.000000D+00 E=-3.144704D+00 12824 MO Center= -4.9D-17, 2.6D-17, -4.7D-17, r^2= 1.1D-01 12825 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12826 ----- ------------ --------------- ----- ------------ --------------- 12827 20 0.937764 1 Kr dxz 21 -0.794456 1 Kr dyy 12828 18 0.506131 1 Kr dxx 22 -0.296312 1 Kr dyz 12829 23 0.288324 1 Kr dzz 19 -0.234758 1 Kr dxy 12830 12831 Vector 13 Occ=2.000000D+00 E=-3.144704D+00 12832 MO Center= 1.2D-16, -3.7D-18, -9.2D-17, r^2= 1.1D-01 12833 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12834 ----- ------------ --------------- ----- ------------ --------------- 12835 23 0.916076 1 Kr dzz 18 -0.788362 1 Kr dxx 12836 12837 Vector 14 Occ=2.000000D+00 E=-3.144704D+00 12838 MO Center= -4.4D-17, -1.5D-17, 1.1D-17, r^2= 1.1D-01 12839 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12840 ----- ------------ --------------- ----- ------------ --------------- 12841 19 1.660548 1 Kr dxy 22 -0.310445 1 Kr dyz 12842 21 -0.168249 1 Kr dyy 12843 12844 Vector 15 Occ=2.000000D+00 E=-8.052406D-01 12845 MO Center= 2.4D-16, 2.0D-16, 4.3D-16, r^2= 8.3D-01 12846 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12847 ----- ------------ --------------- ----- ------------ --------------- 12848 4 0.674494 1 Kr s 3 0.480228 1 Kr s 12849 5 -0.461868 1 Kr s 2 0.176458 1 Kr s 12850 12851 Vector 16 Occ=2.000000D+00 E=-3.164554D-01 12852 MO Center= 6.0D-16, 9.8D-16, -5.6D-16, r^2= 1.2D+00 12853 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12854 ----- ------------ --------------- ----- ------------ --------------- 12855 13 0.678135 1 Kr py 14 -0.559363 1 Kr pz 12856 10 0.316892 1 Kr py 11 -0.261390 1 Kr pz 12857 16 0.201051 1 Kr py 17 -0.165838 1 Kr pz 12858 12859 Vector 17 Occ=2.000000D+00 E=-3.164554D-01 12860 MO Center= -6.0D-16, -2.9D-16, -5.4D-16, r^2= 1.2D+00 12861 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12862 ----- ------------ --------------- ----- ------------ --------------- 12863 13 0.523333 1 Kr py 14 0.524367 1 Kr pz 12864 12 0.489626 1 Kr px 10 0.244554 1 Kr py 12865 11 0.245037 1 Kr pz 9 0.228802 1 Kr px 12866 16 0.155156 1 Kr py 17 0.155462 1 Kr pz 12867 12868 Vector 18 Occ=2.000000D+00 E=-3.164554D-01 12869 MO Center= -1.7D-15, -1.3D-15, 3.1D-15, r^2= 1.2D+00 12870 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12871 ----- ------------ --------------- ----- ------------ --------------- 12872 12 0.730083 1 Kr px 14 -0.448022 1 Kr pz 12873 9 0.341168 1 Kr px 13 -0.234152 1 Kr py 12874 15 0.216452 1 Kr px 11 -0.209361 1 Kr pz 12875 12876 Vector 19 Occ=0.000000D+00 E= 3.325276D-01 12877 MO Center= -1.1D-15, -4.9D-15, 3.3D-14, r^2= 3.6D+00 12878 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12879 ----- ------------ --------------- ----- ------------ --------------- 12880 17 1.252746 1 Kr pz 14 -1.084516 1 Kr pz 12881 11 -0.356963 1 Kr pz 16 -0.211120 1 Kr py 12882 13 0.182769 1 Kr py 12883 12884 Vector 20 Occ=0.000000D+00 E= 3.325276D-01 12885 MO Center= -1.7D-14, -9.3D-14, -1.8D-14, r^2= 3.6D+00 12886 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12887 ----- ------------ --------------- ----- ------------ --------------- 12888 16 1.233297 1 Kr py 13 -1.067678 1 Kr py 12889 10 -0.351421 1 Kr py 15 0.223291 1 Kr px 12890 17 0.221799 1 Kr pz 12 -0.193306 1 Kr px 12891 14 -0.192014 1 Kr pz 12892 12893 Vector 21 Occ=0.000000D+00 E= 3.325276D-01 12894 MO Center= 1.4D-14, -3.2D-15, 3.4D-15, r^2= 3.6D+00 12895 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12896 ----- ------------ --------------- ----- ------------ --------------- 12897 15 1.250634 1 Kr px 12 -1.082687 1 Kr px 12898 9 -0.356361 1 Kr px 16 -0.233414 1 Kr py 12899 13 0.202069 1 Kr py 12900 12901 Vector 22 Occ=0.000000D+00 E= 3.411559D-01 12902 MO Center= 5.2D-15, 1.0D-13, -1.7D-14, r^2= 2.7D+00 12903 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12904 ----- ------------ --------------- ----- ------------ --------------- 12905 5 3.430619 1 Kr s 4 1.917312 1 Kr s 12906 24 -0.651722 1 Kr dxx 27 -0.651722 1 Kr dyy 12907 29 -0.651722 1 Kr dzz 3 -0.285192 1 Kr s 12908 2 0.198903 1 Kr s 12909 12910 Vector 23 Occ=0.000000D+00 E= 5.123466D-01 12911 MO Center= -2.2D-15, -1.2D-15, -3.1D-16, r^2= 1.2D+00 12912 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12913 ----- ------------ --------------- ----- ------------ --------------- 12914 24 0.956326 1 Kr dxx 27 -0.635286 1 Kr dyy 12915 26 0.436764 1 Kr dxz 29 -0.321040 1 Kr dzz 12916 28 0.275630 1 Kr dyz 18 -0.213468 1 Kr dxx 12917 12918 Vector 24 Occ=0.000000D+00 E= 5.123466D-01 12919 MO Center= 1.7D-16, 4.0D-15, -1.8D-15, r^2= 1.2D+00 12920 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12921 ----- ------------ --------------- ----- ------------ --------------- 12922 26 0.954250 1 Kr dxz 27 0.671674 1 Kr dyy 12923 28 0.618581 1 Kr dyz 29 -0.592467 1 Kr dzz 12924 25 -0.453631 1 Kr dxy 20 -0.213005 1 Kr dxz 12925 12926 Vector 25 Occ=0.000000D+00 E= 5.123466D-01 12927 MO Center= 8.3D-16, -1.1D-15, 6.4D-16, r^2= 1.2D+00 12928 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12929 ----- ------------ --------------- ----- ------------ --------------- 12930 28 1.156009 1 Kr dyz 29 0.699718 1 Kr dzz 12931 26 0.517706 1 Kr dxz 27 -0.385437 1 Kr dyy 12932 24 -0.314281 1 Kr dxx 22 -0.258041 1 Kr dyz 12933 25 -0.194000 1 Kr dxy 23 -0.156189 1 Kr dzz 12934 12935 Vector 26 Occ=0.000000D+00 E= 5.123466D-01 12936 MO Center= 2.6D-17, 3.0D-17, -2.0D-15, r^2= 1.2D+00 12937 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12938 ----- ------------ --------------- ----- ------------ --------------- 12939 28 -1.140867 1 Kr dyz 26 1.049600 1 Kr dxz 12940 25 -0.652763 1 Kr dxy 29 0.307002 1 Kr dzz 12941 22 0.254661 1 Kr dyz 20 -0.234289 1 Kr dxz 12942 27 -0.184338 1 Kr dyy 12943 12944 Vector 27 Occ=0.000000D+00 E= 5.123466D-01 12945 MO Center= 9.3D-16, -1.0D-15, -5.4D-16, r^2= 1.2D+00 12946 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12947 ----- ------------ --------------- ----- ------------ --------------- 12948 25 1.561936 1 Kr dxy 26 0.803029 1 Kr dxz 12949 19 -0.348651 1 Kr dxy 20 -0.179250 1 Kr dxz 12950 12951 Vector 28 Occ=0.000000D+00 E= 1.839547D+00 12952 MO Center= 2.0D-16, 4.1D-16, 3.6D-16, r^2= 1.8D+00 12953 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12954 ----- ------------ --------------- ----- ------------ --------------- 12955 5 4.128758 1 Kr s 24 -1.991322 1 Kr dxx 12956 27 -1.991322 1 Kr dyy 29 -1.991322 1 Kr dzz 12957 3 -0.952681 1 Kr s 4 -0.464011 1 Kr s 12958 2 -0.157001 1 Kr s 12959 12960 ----------------------- 12961 Performance information 12962 ----------------------- 12963 12964 Timer overhead = 3.00D-07 seconds/call 12965 12966 Nr. of calls CPU time (s) Wall time (s) GFlops 12967 --------------- ------------------- ------------------------------ ------------------- 12968Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 12969dft: 1-e 5 5 5 0.0 0.0 0.0 2.49E-4 2.51E-4 2.53E-4 5.06E-5 0.0 0.0 0.0 12970dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 12971dft: xc 5 5 5 0.60 0.60 0.60 0.60 0.60 0.60 0.12 0.0 0.0 0.0 12972dft:xcrho 40 50 55 9.50E-2 9.60E-2 9.80E-2 9.58E-2 9.75E-2 0.10 1.81E-3 0.0 0.0 0.0 12973dft:tabcd 40 50 55 5.90E-2 6.30E-2 6.60E-2 5.93E-2 6.21E-2 6.47E-2 1.18E-3 0.0 0.0 0.0 12974dft:ebf 40 50 55 3.50E-2 3.62E-2 3.90E-2 3.42E-2 3.65E-2 3.88E-2 7.05E-4 0.0 0.0 0.0 12975dft:excf 40 50 55 1.00E-2 1.20E-2 1.50E-2 1.14E-2 1.23E-2 1.29E-2 2.34E-4 0.0 0.0 0.0 12976dft:diag 6 6 6 0.0 0.0 0.0 8.09E-4 8.10E-4 8.11E-4 1.35E-4 0.0 0.0 0.0 12977dft:vcoul 5 5 5 0.0 0.0 0.0 3.79E-5 3.97E-5 4.20E-5 8.39E-6 0.0 0.0 0.0 12978dft:bld12 5 5 5 0.0 0.0 0.0 6.33E-4 6.34E-4 6.35E-4 1.27E-4 0.0 0.0 0.0 12979dft:diis 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.11E-3 2.12E-3 2.12E-3 4.24E-4 0.0 0.0 0.0 12980dft:fockb 5 5 5 0.60 0.60 0.60 0.60 0.60 0.60 0.12 0.0 0.0 0.0 12981dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 1.60E-3 1.65E-3 1.67E-3 4.07E-5 0.0 0.0 0.0 12982dft:scfen 1 1 1 1.00E-3 2.50E-3 4.00E-3 4.54E-3 4.54E-3 4.54E-3 4.54E-3 0.0 0.0 0.0 12983dft:scf 1 1 1 0.73 0.73 0.74 0.74 0.74 0.74 0.74 0.0 0.0 0.0 12984dft:total 1 1 1 0.75 0.75 0.76 0.77 0.77 0.77 0.77 0.0 0.0 0.0 12985 12986 The average no. of pstat calls per process was 2.81D+02 12987 with a timing overhead of 8.43D-05s 12988 12989 12990 Task times cpu: 0.8s wall: 0.8s 12991 12992 12993 NWChem Input Module 12994 ------------------- 12995 12996 12997 12998 NWChem DFT Module 12999 ----------------- 13000 13001 13002 13003 13004 Summary of "ao basis" -> "ao basis" (cartesian) 13005 ------------------------------------------------------------------------------ 13006 Tag Description Shells Functions and Types 13007 ---------------- ------------------------------ ------ --------------------- 13008 Kr user specified 11 29 5s4p2d 13009 13010 13011 Caching 1-el integrals 13012 13013 General Information 13014 ------------------- 13015 SCF calculation type: DFT 13016 Wavefunction type: closed shell. 13017 No. of atoms : 1 13018 No. of electrons : 36 13019 Alpha electrons : 18 13020 Beta electrons : 18 13021 Charge : 0 13022 Spin multiplicity: 1 13023 Use of symmetry is: off; symmetry adaption is: off 13024 Maximum number of iterations: 30 13025 AO basis - number of functions: 29 13026 number of shells: 11 13027 Convergence on energy requested: 1.00D-06 13028 Convergence on density requested: 1.00D-05 13029 Convergence on gradient requested: 5.00D-04 13030 13031 XC Information 13032 -------------- 13033 Slater Exchange Functional 1.000 local 13034 VWN V Correlation Functional 1.000 local 13035 13036 Grid Information 13037 ---------------- 13038 Grid used for XC integration: medium 13039 Radial quadrature: Mura-Knowles 13040 Angular quadrature: Lebedev. 13041 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 13042 --- ---------- --------- --------- --------- 13043 Kr 1.15 112 5.0 590 13044 Grid pruning is: on 13045 Number of quadrature shells: 112 13046 Spatial weights used: Erf1 13047 13048 Convergence Information 13049 ----------------------- 13050 Convergence aids based upon iterative change in 13051 total energy or number of iterations. 13052 Levelshifting, if invoked, occurs when the 13053 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 13054 DIIS, if invoked, will attempt to extrapolate 13055 using up to (NFOCK): 10 stored Fock matrices. 13056 13057 Damping( 0%) Levelshifting(0.5) DIIS 13058 --------------- ------------------- --------------- 13059 dE on: start ASAP start 13060 dE off: 2 iters 30 iters 30 iters 13061 13062 13063 Screening Tolerance Information 13064 ------------------------------- 13065 Density screening/tol_rho: 1.00D-10 13066 AO Gaussian exp screening on grid/accAOfunc: 14 13067 CD Gaussian exp screening on grid/accCDfunc: 20 13068 XC Gaussian exp screening on grid/accXCfunc: 20 13069 Schwarz screening/accCoul: 1.00D-08 13070 13071 ================================== 13072 === Current Density Functional === 13073 ================================== 13074 13075 1.00000000 Hartree-Fock Exchange 13076 1.00000000 VWN1 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) 13077 13078 Superposition of Atomic Density Guess 13079 ------------------------------------- 13080 13081 Sum of atomic energies: -2751.43658543 13082 13083 Non-variational initial energy 13084 ------------------------------ 13085 13086 Total energy = -2751.436585 13087 1-e energy = -3827.731820 13088 2-e energy = 1076.295235 13089 HOMO = -0.525439 13090 LUMO = 0.441898 13091 13092 Time after variat. SCF: 24.4 13093 Time prior to 1st pass: 24.4 13094 13095 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 13096 Record size in doubles = 12289 No. of grid_pts per rec = 3070 13097 Max. records in memory = 7 Max. recs in file = 253312716 13098 13099 13100 Memory utilization after 1st SCF pass: 13101 Heap Space remaining (MW): 13.02 13016800 13102 Stack Space remaining (MW): 13.11 13106953 13103 13104 convergence iter energy DeltaE RMS-Dens Diis-err time 13105 ---------------- ----- ----------------- --------- --------- --------- ------ 13106 d= 0,ls=0.0,diis 1 -2754.7211362309 -2.75D+03 4.52D-03 7.02D-03 24.5 13107 d= 0,ls=0.0,diis 2 -2754.7220643301 -9.28D-04 6.61D-04 4.61D-04 24.6 13108 d= 0,ls=0.0,diis 3 -2754.7220984794 -3.41D-05 7.52D-05 2.37D-06 24.7 13109 d= 0,ls=0.0,diis 4 -2754.7220986751 -1.96D-07 4.09D-06 8.53D-09 24.8 13110 13111 13112 Total DFT energy = -2754.722098675108 13113 One electron energy = -3828.872656870626 13114 Coulomb energy = 1171.086147177464 13115 Exchange-Corr. energy = -96.935588981946 13116 Nuclear repulsion energy = 0.000000000000 13117 13118 Numeric. integr. density = 35.999999988100 13119 13120 Total iterative time = 0.4s 13121 13122 13123 13124 DFT Final Molecular Orbital Analysis 13125 ------------------------------------ 13126 13127 Vector 8 Occ=2.000000D+00 E=-8.444353D+00 13128 MO Center= 5.9D-17, 3.5D-16, 3.8D-16, r^2= 9.7D-02 13129 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13130 ----- ------------ --------------- ----- ------------ --------------- 13131 11 -0.701954 1 Kr pz 9 0.693593 1 Kr px 13132 10 -0.471262 1 Kr py 8 0.289889 1 Kr pz 13133 6 -0.286436 1 Kr px 7 0.194619 1 Kr py 13134 13135 Vector 9 Occ=2.000000D+00 E=-8.444353D+00 13136 MO Center= 9.0D-16, 9.4D-16, 8.2D-16, r^2= 9.7D-02 13137 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13138 ----- ------------ --------------- ----- ------------ --------------- 13139 9 0.819663 1 Kr px 10 0.597434 1 Kr py 13140 11 0.408809 1 Kr pz 6 -0.338499 1 Kr px 13141 7 -0.246724 1 Kr py 8 -0.168827 1 Kr pz 13142 13143 Vector 10 Occ=2.000000D+00 E=-3.919390D+00 13144 MO Center= 4.3D-17, 1.2D-17, -2.7D-16, r^2= 1.1D-01 13145 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13146 ----- ------------ --------------- ----- ------------ --------------- 13147 23 0.960380 1 Kr dzz 18 -0.649525 1 Kr dxx 13148 21 -0.310855 1 Kr dyy 20 -0.292656 1 Kr dxz 13149 13150 Vector 11 Occ=2.000000D+00 E=-3.919390D+00 13151 MO Center= -1.8D-16, -2.8D-17, -7.0D-17, r^2= 1.1D-01 13152 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13153 ----- ------------ --------------- ----- ------------ --------------- 13154 20 1.621891 1 Kr dxz 18 -0.313402 1 Kr dxx 13155 21 0.210382 1 Kr dyy 19 -0.185927 1 Kr dxy 13156 13157 Vector 12 Occ=2.000000D+00 E=-3.919390D+00 13158 MO Center= -1.9D-16, -3.5D-16, -1.9D-16, r^2= 1.1D-01 13159 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13160 ----- ------------ --------------- ----- ------------ --------------- 13161 21 0.884282 1 Kr dyy 18 -0.647727 1 Kr dxx 13162 22 0.505791 1 Kr dyz 20 -0.447557 1 Kr dxz 13163 23 -0.236555 1 Kr dzz 13164 13165 Vector 13 Occ=2.000000D+00 E=-3.919390D+00 13166 MO Center= -3.5D-17, -6.8D-17, 4.9D-17, r^2= 1.1D-01 13167 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13168 ----- ------------ --------------- ----- ------------ --------------- 13169 22 1.438646 1 Kr dyz 19 -0.837783 1 Kr dxy 13170 21 -0.233524 1 Kr dyy 18 0.209251 1 Kr dxx 13171 13172 Vector 14 Occ=2.000000D+00 E=-3.919390D+00 13173 MO Center= -2.5D-16, -2.4D-16, -1.6D-16, r^2= 1.1D-01 13174 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13175 ----- ------------ --------------- ----- ------------ --------------- 13176 19 1.494859 1 Kr dxy 22 0.801134 1 Kr dyz 13177 20 0.230039 1 Kr dxz 13178 13179 Vector 15 Occ=2.000000D+00 E=-1.208415D+00 13180 MO Center= -2.1D-15, -1.1D-15, -2.1D-15, r^2= 8.4D-01 13181 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13182 ----- ------------ --------------- ----- ------------ --------------- 13183 4 0.650584 1 Kr s 3 0.472531 1 Kr s 13184 5 -0.439622 1 Kr s 2 0.165623 1 Kr s 13185 13186 Vector 16 Occ=2.000000D+00 E=-5.748783D-01 13187 MO Center= 7.5D-16, -5.7D-16, 2.0D-15, r^2= 1.2D+00 13188 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13189 ----- ------------ --------------- ----- ------------ --------------- 13190 14 0.774487 1 Kr pz 13 -0.379864 1 Kr py 13191 11 0.355929 1 Kr pz 12 -0.226472 1 Kr px 13192 17 0.224755 1 Kr pz 10 -0.174573 1 Kr py 13193 13194 Vector 17 Occ=2.000000D+00 E=-5.748783D-01 13195 MO Center= 8.8D-15, 3.4D-15, 4.4D-15, r^2= 1.2D+00 13196 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13197 ----- ------------ --------------- ----- ------------ --------------- 13198 12 0.761452 1 Kr px 14 0.364036 1 Kr pz 13199 9 0.349939 1 Kr px 13 0.288246 1 Kr py 13200 15 0.220972 1 Kr px 11 0.167299 1 Kr pz 13201 13202 Vector 18 Occ=2.000000D+00 E=-5.748783D-01 13203 MO Center= -1.0D-15, 3.9D-15, 1.5D-15, r^2= 1.2D+00 13204 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13205 ----- ------------ --------------- ----- ------------ --------------- 13206 13 0.753681 1 Kr py 12 -0.405362 1 Kr px 13207 10 0.346367 1 Kr py 14 0.251125 1 Kr pz 13208 16 0.218717 1 Kr py 9 -0.186291 1 Kr px 13209 13210 Vector 19 Occ=0.000000D+00 E= 4.056689D-01 13211 MO Center= 2.3D-14, 3.4D-14, -1.3D-13, r^2= 3.6D+00 13212 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13213 ----- ------------ --------------- ----- ------------ --------------- 13214 17 1.214776 1 Kr pz 14 -1.047895 1 Kr pz 13215 11 -0.340273 1 Kr pz 16 -0.316403 1 Kr py 13216 13 0.272937 1 Kr py 15 -0.215835 1 Kr px 13217 12 0.186184 1 Kr px 13218 13219 Vector 20 Occ=0.000000D+00 E= 4.056689D-01 13220 MO Center= -2.4D-13, 3.9D-14, -3.3D-14, r^2= 3.6D+00 13221 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13222 ----- ------------ --------------- ----- ------------ --------------- 13223 15 1.246038 1 Kr px 12 -1.074862 1 Kr px 13224 9 -0.349030 1 Kr px 16 -0.203504 1 Kr py 13225 13 0.175547 1 Kr py 17 0.168384 1 Kr pz 13226 13227 Vector 21 Occ=0.000000D+00 E= 4.056689D-01 13228 MO Center= -3.8D-14, -3.1D-13, -8.7D-14, r^2= 3.6D+00 13229 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13230 ----- ------------ --------------- ----- ------------ --------------- 13231 16 1.216903 1 Kr py 13 -1.049730 1 Kr py 13232 17 0.344009 1 Kr pz 10 -0.340869 1 Kr py 13233 14 -0.296751 1 Kr pz 15 0.152258 1 Kr px 13234 13235 Vector 22 Occ=0.000000D+00 E= 4.140703D-01 13236 MO Center= 2.5D-13, 2.3D-13, 2.5D-13, r^2= 2.8D+00 13237 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13238 ----- ------------ --------------- ----- ------------ --------------- 13239 5 3.640423 1 Kr s 4 1.893057 1 Kr s 13240 24 -0.756296 1 Kr dxx 27 -0.756296 1 Kr dyy 13241 29 -0.756296 1 Kr dzz 3 -0.327280 1 Kr s 13242 2 0.187640 1 Kr s 13243 13244 Vector 23 Occ=0.000000D+00 E= 6.589810D-01 13245 MO Center= -6.4D-16, -3.5D-16, -3.1D-16, r^2= 1.2D+00 13246 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13247 ----- ------------ --------------- ----- ------------ --------------- 13248 25 1.361537 1 Kr dxy 26 1.101415 1 Kr dxz 13249 19 -0.295882 1 Kr dxy 20 -0.239353 1 Kr dxz 13250 28 -0.205543 1 Kr dyz 13251 13252 Vector 24 Occ=0.000000D+00 E= 6.589810D-01 13253 MO Center= -6.5D-16, -4.6D-17, -6.6D-16, r^2= 1.2D+00 13254 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13255 ----- ------------ --------------- ----- ------------ --------------- 13256 28 1.086560 1 Kr dyz 26 -0.978554 1 Kr dxz 13257 25 0.964198 1 Kr dxy 22 -0.236125 1 Kr dyz 13258 20 0.212654 1 Kr dxz 19 -0.209534 1 Kr dxy 13259 13260 Vector 25 Occ=0.000000D+00 E= 6.589810D-01 13261 MO Center= 6.0D-17, -6.2D-16, -3.5D-16, r^2= 1.2D+00 13262 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13263 ----- ------------ --------------- ----- ------------ --------------- 13264 27 0.913719 1 Kr dyy 29 -0.832937 1 Kr dzz 13265 21 -0.198564 1 Kr dyy 23 0.181009 1 Kr dzz 13266 26 0.163123 1 Kr dxz 13267 13268 Vector 26 Occ=0.000000D+00 E= 6.589810D-01 13269 MO Center= -1.2D-15, -9.4D-16, -2.5D-16, r^2= 1.2D+00 13270 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13271 ----- ------------ --------------- ----- ------------ --------------- 13272 28 1.044938 1 Kr dyz 24 -0.690507 1 Kr dxx 13273 26 0.628253 1 Kr dxz 25 -0.426252 1 Kr dxy 13274 29 0.412659 1 Kr dzz 27 0.277848 1 Kr dyy 13275 22 -0.227080 1 Kr dyz 18 0.150057 1 Kr dxx 13276 13277 Vector 27 Occ=0.000000D+00 E= 6.589810D-01 13278 MO Center= -4.0D-16, 4.9D-16, -6.5D-16, r^2= 1.2D+00 13279 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13280 ----- ------------ --------------- ----- ------------ --------------- 13281 28 0.892008 1 Kr dyz 24 0.742827 1 Kr dxx 13282 26 0.724476 1 Kr dxz 29 -0.397248 1 Kr dzz 13283 25 -0.371847 1 Kr dxy 27 -0.345579 1 Kr dyy 13284 22 -0.193846 1 Kr dyz 18 -0.161427 1 Kr dxx 13285 20 -0.157439 1 Kr dxz 13286 13287 Vector 28 Occ=0.000000D+00 E= 2.050117D+00 13288 MO Center= -2.4D-16, -2.5D-16, -3.3D-16, r^2= 1.7D+00 13289 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13290 ----- ------------ --------------- ----- ------------ --------------- 13291 5 3.950361 1 Kr s 24 -1.955484 1 Kr dxx 13292 27 -1.955484 1 Kr dyy 29 -1.955484 1 Kr dzz 13293 3 -0.925090 1 Kr s 4 -0.574250 1 Kr s 13294 2 -0.165518 1 Kr s 13295 13296 ----------------------- 13297 Performance information 13298 ----------------------- 13299 13300 Timer overhead = 1.00D-07 seconds/call 13301 13302 Nr. of calls CPU time (s) Wall time (s) GFlops 13303 --------------- ------------------- ------------------------------ ------------------- 13304Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 13305dft: 1-e 4 4 4 0.0 0.0 0.0 2.00E-4 2.01E-4 2.03E-4 5.07E-5 0.0 0.0 0.0 13306dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 13307dft: xc 4 4 4 0.41 0.41 0.41 0.41 0.41 0.41 0.10 0.0 0.0 0.0 13308dft:xcrho 32 40 44 9.00E-3 1.20E-2 1.40E-2 1.22E-2 1.27E-2 1.34E-2 3.04E-4 0.0 0.0 0.0 13309dft:tabcd 32 40 44 8.00E-3 8.75E-3 1.00E-2 8.79E-3 9.00E-3 9.39E-3 2.13E-4 0.0 0.0 0.0 13310dft:ebf 32 40 44 8.00E-3 9.00E-3 1.10E-2 8.48E-3 8.77E-3 9.12E-3 2.07E-4 0.0 0.0 0.0 13311dft:excf 32 40 44 7.00E-3 8.75E-3 1.10E-2 7.91E-3 8.16E-3 8.44E-3 1.92E-4 0.0 0.0 0.0 13312dft:diag 5 5 5 1.00E-3 1.00E-3 1.00E-3 6.86E-4 6.88E-4 6.91E-4 1.38E-4 0.0 0.0 0.0 13313dft:vcoul 4 4 4 0.0 0.0 0.0 2.96E-5 3.07E-5 3.17E-5 7.93E-6 0.0 0.0 0.0 13314dft:bld12 4 4 4 9.99E-4 9.99E-4 1.00E-3 5.17E-4 5.17E-4 5.18E-4 1.29E-4 0.0 0.0 0.0 13315dft:diis 4 4 4 2.00E-3 2.75E-3 3.00E-3 1.73E-3 1.73E-3 1.73E-3 4.33E-4 0.0 0.0 0.0 13316dft:fockb 4 4 4 0.41 0.41 0.41 0.41 0.41 0.41 0.10 0.0 0.0 0.0 13317dft:dgemm 33 33 33 9.99E-4 9.99E-4 1.00E-3 1.30E-3 1.34E-3 1.35E-3 4.10E-5 0.0 0.0 0.0 13318dft:scfen 1 1 1 1.00E-3 2.75E-3 4.00E-3 4.58E-3 4.58E-3 4.58E-3 4.58E-3 0.0 0.0 0.0 13319dft:scf 1 1 1 0.54 0.54 0.55 0.55 0.55 0.55 0.55 0.0 0.0 0.0 13320dft:total 1 1 1 0.56 0.56 0.57 0.57 0.57 0.57 0.57 0.0 0.0 0.0 13321 13322 The average no. of pstat calls per process was 2.26D+02 13323 with a timing overhead of 2.26D-05s 13324 13325 13326 Task times cpu: 0.6s wall: 0.6s 13327 13328 13329 NWChem Input Module 13330 ------------------- 13331 13332 13333 13334 NWChem DFT Module 13335 ----------------- 13336 13337 13338 13339 13340 Summary of "ao basis" -> "ao basis" (cartesian) 13341 ------------------------------------------------------------------------------ 13342 Tag Description Shells Functions and Types 13343 ---------------- ------------------------------ ------ --------------------- 13344 Kr user specified 11 29 5s4p2d 13345 13346 13347 Caching 1-el integrals 13348 13349 General Information 13350 ------------------- 13351 SCF calculation type: DFT 13352 Wavefunction type: closed shell. 13353 No. of atoms : 1 13354 No. of electrons : 36 13355 Alpha electrons : 18 13356 Beta electrons : 18 13357 Charge : 0 13358 Spin multiplicity: 1 13359 Use of symmetry is: off; symmetry adaption is: off 13360 Maximum number of iterations: 30 13361 AO basis - number of functions: 29 13362 number of shells: 11 13363 Convergence on energy requested: 1.00D-06 13364 Convergence on density requested: 1.00D-05 13365 Convergence on gradient requested: 5.00D-04 13366 13367 XC Information 13368 -------------- 13369 Slater Exchange Functional 1.000 local 13370 VWN V Correlation Functional 1.000 local 13371 13372 Grid Information 13373 ---------------- 13374 Grid used for XC integration: medium 13375 Radial quadrature: Mura-Knowles 13376 Angular quadrature: Lebedev. 13377 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 13378 --- ---------- --------- --------- --------- 13379 Kr 1.15 112 5.0 590 13380 Grid pruning is: on 13381 Number of quadrature shells: 112 13382 Spatial weights used: Erf1 13383 13384 Convergence Information 13385 ----------------------- 13386 Convergence aids based upon iterative change in 13387 total energy or number of iterations. 13388 Levelshifting, if invoked, occurs when the 13389 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 13390 DIIS, if invoked, will attempt to extrapolate 13391 using up to (NFOCK): 10 stored Fock matrices. 13392 13393 Damping( 0%) Levelshifting(0.5) DIIS 13394 --------------- ------------------- --------------- 13395 dE on: start ASAP start 13396 dE off: 2 iters 30 iters 30 iters 13397 13398 13399 Screening Tolerance Information 13400 ------------------------------- 13401 Density screening/tol_rho: 1.00D-10 13402 AO Gaussian exp screening on grid/accAOfunc: 14 13403 CD Gaussian exp screening on grid/accCDfunc: 20 13404 XC Gaussian exp screening on grid/accXCfunc: 20 13405 Schwarz screening/accCoul: 1.00D-08 13406 13407 ================================== 13408 === Current Density Functional === 13409 ================================== 13410 13411 1.00000000 Hartree-Fock Exchange 13412 1.00000000 VWN1RPA Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) 13413 13414 Superposition of Atomic Density Guess 13415 ------------------------------------- 13416 13417 Sum of atomic energies: -2751.43658543 13418 13419 Non-variational initial energy 13420 ------------------------------ 13421 13422 Total energy = -2751.436585 13423 1-e energy = -3827.731820 13424 2-e energy = 1076.295235 13425 HOMO = -0.525439 13426 LUMO = 0.441898 13427 13428 Time after variat. SCF: 25.0 13429 Time prior to 1st pass: 25.0 13430 13431 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 13432 Record size in doubles = 12289 No. of grid_pts per rec = 3070 13433 Max. records in memory = 7 Max. recs in file = 253312716 13434 13435 13436 Memory utilization after 1st SCF pass: 13437 Heap Space remaining (MW): 13.02 13016800 13438 Stack Space remaining (MW): 13.11 13106953 13439 13440 convergence iter energy DeltaE RMS-Dens Diis-err time 13441 ---------------- ----- ----------------- --------- --------- --------- ------ 13442 d= 0,ls=0.0,diis 1 -2755.4776279522 -2.76D+03 4.97D-03 8.20D-03 25.1 13443 d= 0,ls=0.0,diis 2 -2755.4787568773 -1.13D-03 7.15D-04 5.52D-04 25.2 13444 d= 0,ls=0.0,diis 3 -2755.4787973399 -4.05D-05 8.44D-05 3.17D-06 25.3 13445 d= 0,ls=0.0,diis 4 -2755.4787976023 -2.62D-07 4.80D-06 1.16D-08 25.4 13446 13447 13448 Total DFT energy = -2755.478797602254 13449 One electron energy = -3828.974551130583 13450 Coulomb energy = 1171.192325953077 13451 Exchange-Corr. energy = -97.696572424748 13452 Nuclear repulsion energy = 0.000000000000 13453 13454 Numeric. integr. density = 35.999999988242 13455 13456 Total iterative time = 0.4s 13457 13458 13459 13460 DFT Final Molecular Orbital Analysis 13461 ------------------------------------ 13462 13463 Vector 8 Occ=2.000000D+00 E=-8.463047D+00 13464 MO Center= 9.2D-16, 1.2D-15, 1.1D-15, r^2= 9.7D-02 13465 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13466 ----- ------------ --------------- ----- ------------ --------------- 13467 10 0.762917 1 Kr py 11 0.662004 1 Kr pz 13468 9 0.419082 1 Kr px 7 -0.315063 1 Kr py 13469 8 -0.273389 1 Kr pz 6 -0.173069 1 Kr px 13470 13471 Vector 9 Occ=2.000000D+00 E=-8.463047D+00 13472 MO Center= 5.6D-16, 7.4D-17, 1.6D-16, r^2= 9.7D-02 13473 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13474 ----- ------------ --------------- ----- ------------ --------------- 13475 9 1.000024 1 Kr px 6 -0.412981 1 Kr px 13476 10 -0.414334 1 Kr py 7 0.171108 1 Kr py 13477 11 -0.155572 1 Kr pz 13478 13479 Vector 10 Occ=2.000000D+00 E=-3.938018D+00 13480 MO Center= -1.5D-16, 2.3D-17, -1.6D-16, r^2= 1.1D-01 13481 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13482 ----- ------------ --------------- ----- ------------ --------------- 13483 23 0.906881 1 Kr dzz 18 -0.780934 1 Kr dxx 13484 22 -0.239122 1 Kr dyz 13485 13486 Vector 11 Occ=2.000000D+00 E=-3.938018D+00 13487 MO Center= -1.5D-16, -1.5D-16, 9.2D-17, r^2= 1.1D-01 13488 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13489 ----- ------------ --------------- ----- ------------ --------------- 13490 19 1.146075 1 Kr dxy 22 -0.915338 1 Kr dyz 13491 20 -0.663209 1 Kr dxz 21 -0.340286 1 Kr dyy 13492 18 0.260630 1 Kr dxx 13493 13494 Vector 12 Occ=2.000000D+00 E=-3.938018D+00 13495 MO Center= 5.9D-17, -4.6D-17, -1.7D-16, r^2= 1.1D-01 13496 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13497 ----- ------------ --------------- ----- ------------ --------------- 13498 22 1.295436 1 Kr dyz 20 -1.002007 1 Kr dxz 13499 19 0.270299 1 Kr dxy 21 -0.242454 1 Kr dyy 13500 23 0.220888 1 Kr dzz 13501 13502 Vector 13 Occ=2.000000D+00 E=-3.938018D+00 13503 MO Center= -2.0D-16, -3.3D-16, -1.1D-16, r^2= 1.1D-01 13504 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13505 ----- ------------ --------------- ----- ------------ --------------- 13506 19 1.219915 1 Kr dxy 20 0.565088 1 Kr dxz 13507 21 0.554710 1 Kr dyy 22 0.475312 1 Kr dyz 13508 18 -0.338110 1 Kr dxx 23 -0.216600 1 Kr dzz 13509 13510 Vector 14 Occ=2.000000D+00 E=-3.938018D+00 13511 MO Center= -3.7D-16, -2.7D-16, -2.9D-16, r^2= 1.1D-01 13512 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13513 ----- ------------ --------------- ----- ------------ --------------- 13514 20 1.091653 1 Kr dxz 21 -0.701636 1 Kr dyy 13515 18 0.444824 1 Kr dxx 22 0.414987 1 Kr dyz 13516 19 0.308490 1 Kr dxy 23 0.256812 1 Kr dzz 13517 13518 Vector 15 Occ=2.000000D+00 E=-1.226759D+00 13519 MO Center= -1.2D-15, -2.6D-15, -3.3D-15, r^2= 8.4D-01 13520 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13521 ----- ------------ --------------- ----- ------------ --------------- 13522 4 0.651340 1 Kr s 3 0.472381 1 Kr s 13523 5 -0.438135 1 Kr s 2 0.165691 1 Kr s 13524 13525 Vector 16 Occ=2.000000D+00 E=-5.929635D-01 13526 MO Center= -1.2D-15, 3.2D-16, 5.0D-15, r^2= 1.2D+00 13527 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13528 ----- ------------ --------------- ----- ------------ --------------- 13529 14 0.843606 1 Kr pz 11 0.387507 1 Kr pz 13530 12 -0.276394 1 Kr px 17 0.242973 1 Kr pz 13531 13532 Vector 17 Occ=2.000000D+00 E=-5.929635D-01 13533 MO Center= 6.7D-15, 9.4D-15, 3.4D-15, r^2= 1.2D+00 13534 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13535 ----- ------------ --------------- ----- ------------ --------------- 13536 13 0.684738 1 Kr py 12 0.516494 1 Kr px 13537 10 0.314531 1 Kr py 14 0.249363 1 Kr pz 13538 9 0.237249 1 Kr px 16 0.197217 1 Kr py 13539 13540 Vector 18 Occ=2.000000D+00 E=-5.929635D-01 13541 MO Center= 2.2D-15, -1.1D-15, 8.8D-16, r^2= 1.2D+00 13542 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13543 ----- ------------ --------------- ----- ------------ --------------- 13544 12 0.674281 1 Kr px 13 -0.564977 1 Kr py 13545 9 0.309728 1 Kr px 10 -0.259520 1 Kr py 13546 15 0.194205 1 Kr px 16 -0.162723 1 Kr py 13547 14 0.154792 1 Kr pz 13548 13549 Vector 19 Occ=0.000000D+00 E= 3.896551D-01 13550 MO Center= 4.8D-14, 8.9D-15, -3.7D-13, r^2= 3.6D+00 13551 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13552 ----- ------------ --------------- ----- ------------ --------------- 13553 17 1.263222 1 Kr pz 14 -1.088333 1 Kr pz 13554 11 -0.353247 1 Kr pz 15 -0.162732 1 Kr px 13555 13556 Vector 20 Occ=0.000000D+00 E= 3.896551D-01 13557 MO Center= 4.3D-14, -3.0D-13, -1.6D-15, r^2= 3.6D+00 13558 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13559 ----- ------------ --------------- ----- ------------ --------------- 13560 16 1.261263 1 Kr py 13 -1.086645 1 Kr py 13561 10 -0.352699 1 Kr py 15 -0.179817 1 Kr px 13562 12 0.154922 1 Kr px 13563 13564 Vector 21 Occ=0.000000D+00 E= 3.896551D-01 13565 MO Center= -3.2D-13, -4.5D-14, -4.2D-14, r^2= 3.6D+00 13566 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13567 ----- ------------ --------------- ----- ------------ --------------- 13568 15 1.250746 1 Kr px 12 -1.077584 1 Kr px 13569 9 -0.349758 1 Kr px 16 0.177277 1 Kr py 13570 17 0.165495 1 Kr pz 13 -0.152734 1 Kr py 13571 13572 Vector 22 Occ=0.000000D+00 E= 3.973716D-01 13573 MO Center= 2.2D-13, 3.3D-13, 4.1D-13, r^2= 2.8D+00 13574 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13575 ----- ------------ --------------- ----- ------------ --------------- 13576 5 3.638627 1 Kr s 4 1.893121 1 Kr s 13577 24 -0.755307 1 Kr dxx 27 -0.755307 1 Kr dyy 13578 29 -0.755307 1 Kr dzz 3 -0.327191 1 Kr s 13579 2 0.187676 1 Kr s 13580 13581 Vector 23 Occ=0.000000D+00 E= 6.409663D-01 13582 MO Center= -7.5D-16, 2.8D-16, -6.9D-16, r^2= 1.2D+00 13583 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13584 ----- ------------ --------------- ----- ------------ --------------- 13585 26 1.646201 1 Kr dxz 25 -0.463705 1 Kr dxy 13586 28 -0.425833 1 Kr dyz 20 -0.357712 1 Kr dxz 13587 13588 Vector 24 Occ=0.000000D+00 E= 6.409663D-01 13589 MO Center= -7.3D-16, -3.5D-16, -1.1D-16, r^2= 1.2D+00 13590 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13591 ----- ------------ --------------- ----- ------------ --------------- 13592 24 0.867427 1 Kr dxx 27 -0.785335 1 Kr dyy 13593 25 0.524546 1 Kr dxy 26 0.273338 1 Kr dxz 13594 18 -0.188488 1 Kr dxx 21 0.170650 1 Kr dyy 13595 13596 Vector 25 Occ=0.000000D+00 E= 6.409663D-01 13597 MO Center= -5.4D-16, -4.5D-16, 3.5D-16, r^2= 1.2D+00 13598 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13599 ----- ------------ --------------- ----- ------------ --------------- 13600 25 1.484910 1 Kr dxy 28 -0.785855 1 Kr dyz 13601 19 -0.322664 1 Kr dxy 24 -0.293644 1 Kr dxx 13602 26 0.183295 1 Kr dxz 22 0.170763 1 Kr dyz 13603 29 0.169503 1 Kr dzz 13604 13605 Vector 26 Occ=0.000000D+00 E= 6.409663D-01 13606 MO Center= -6.8D-16, -4.8D-16, -1.1D-15, r^2= 1.2D+00 13607 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13608 ----- ------------ --------------- ----- ------------ --------------- 13609 28 1.343127 1 Kr dyz 29 0.554482 1 Kr dzz 13610 26 0.420849 1 Kr dxz 25 0.408061 1 Kr dxy 13611 24 -0.385516 1 Kr dxx 22 -0.291856 1 Kr dyz 13612 27 -0.168966 1 Kr dyy 13613 13614 Vector 27 Occ=0.000000D+00 E= 6.409663D-01 13615 MO Center= -3.5D-16, -7.0D-16, -4.2D-16, r^2= 1.2D+00 13616 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13617 ----- ------------ --------------- ----- ------------ --------------- 13618 29 0.833764 1 Kr dzz 28 -0.706263 1 Kr dyz 13619 27 -0.614295 1 Kr dyy 25 -0.505192 1 Kr dxy 13620 26 -0.348512 1 Kr dxz 24 -0.219469 1 Kr dxx 13621 23 -0.181173 1 Kr dzz 22 0.153468 1 Kr dyz 13622 13623 Vector 28 Occ=0.000000D+00 E= 2.032580D+00 13624 MO Center= -3.5D-16, -3.5D-16, -3.8D-16, r^2= 1.7D+00 13625 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13626 ----- ------------ --------------- ----- ------------ --------------- 13627 5 3.952123 1 Kr s 24 -1.955834 1 Kr dxx 13628 27 -1.955834 1 Kr dyy 29 -1.955834 1 Kr dzz 13629 3 -0.925418 1 Kr s 4 -0.573278 1 Kr s 13630 2 -0.165397 1 Kr s 13631 13632 ----------------------- 13633 Performance information 13634 ----------------------- 13635 13636 Timer overhead = 3.00D-07 seconds/call 13637 13638 Nr. of calls CPU time (s) Wall time (s) GFlops 13639 --------------- ------------------- ------------------------------ ------------------- 13640Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 13641dft: 1-e 4 4 4 0.0 0.0 0.0 1.98E-4 2.00E-4 2.02E-4 5.05E-5 0.0 0.0 0.0 13642dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 13643dft: xc 4 4 4 0.40 0.41 0.41 0.41 0.41 0.41 0.10 0.0 0.0 0.0 13644dft:xcrho 36 40 44 1.00E-2 1.25E-2 1.60E-2 1.24E-2 1.26E-2 1.31E-2 2.97E-4 0.0 0.0 0.0 13645dft:tabcd 36 40 44 6.00E-3 8.75E-3 1.10E-2 8.79E-3 9.51E-3 1.12E-2 2.54E-4 0.0 0.0 0.0 13646dft:ebf 36 40 44 5.00E-3 7.00E-3 9.00E-3 8.53E-3 8.81E-3 9.08E-3 2.06E-4 0.0 0.0 0.0 13647dft:excf 36 40 44 7.00E-3 8.00E-3 9.00E-3 7.45E-3 7.72E-3 7.92E-3 1.80E-4 0.0 0.0 0.0 13648dft:diag 5 5 5 0.0 7.50E-4 1.00E-3 6.82E-4 6.84E-4 6.86E-4 1.37E-4 0.0 0.0 0.0 13649dft:vcoul 4 4 4 0.0 0.0 0.0 2.88E-5 3.09E-5 3.29E-5 8.23E-6 0.0 0.0 0.0 13650dft:bld12 4 4 4 0.0 7.50E-4 1.00E-3 5.09E-4 5.10E-4 5.12E-4 1.28E-4 0.0 0.0 0.0 13651dft:diis 4 4 4 0.0 7.50E-4 1.00E-3 1.71E-3 1.71E-3 1.71E-3 4.28E-4 0.0 0.0 0.0 13652dft:fockb 4 4 4 0.40 0.41 0.41 0.41 0.41 0.41 0.10 0.0 0.0 0.0 13653dft:dgemm 33 33 33 0.0 0.0 0.0 1.29E-3 1.33E-3 1.34E-3 4.07E-5 0.0 0.0 0.0 13654dft:scfen 1 1 1 3.00E-3 4.00E-3 5.00E-3 4.59E-3 4.59E-3 4.59E-3 4.59E-3 0.0 0.0 0.0 13655dft:scf 1 1 1 0.54 0.55 0.55 0.55 0.55 0.55 0.55 0.0 0.0 0.0 13656dft:total 1 1 1 0.56 0.57 0.57 0.57 0.57 0.57 0.57 0.0 0.0 0.0 13657 13658 The average no. of pstat calls per process was 2.26D+02 13659 with a timing overhead of 6.78D-05s 13660 13661 13662 Task times cpu: 0.6s wall: 0.6s 13663 13664 13665 NWChem Input Module 13666 ------------------- 13667 13668 13669 13670 NWChem DFT Module 13671 ----------------- 13672 13673 13674 13675 13676 Summary of "ao basis" -> "ao basis" (cartesian) 13677 ------------------------------------------------------------------------------ 13678 Tag Description Shells Functions and Types 13679 ---------------- ------------------------------ ------ --------------------- 13680 Kr user specified 11 29 5s4p2d 13681 13682 13683 Caching 1-el integrals 13684 13685 General Information 13686 ------------------- 13687 SCF calculation type: DFT 13688 Wavefunction type: closed shell. 13689 No. of atoms : 1 13690 No. of electrons : 36 13691 Alpha electrons : 18 13692 Beta electrons : 18 13693 Charge : 0 13694 Spin multiplicity: 1 13695 Use of symmetry is: off; symmetry adaption is: off 13696 Maximum number of iterations: 30 13697 AO basis - number of functions: 29 13698 number of shells: 11 13699 Convergence on energy requested: 1.00D-06 13700 Convergence on density requested: 1.00D-05 13701 Convergence on gradient requested: 5.00D-04 13702 13703 XC Information 13704 -------------- 13705 Slater Exchange Functional 1.000 local 13706 VWN V Correlation Functional 1.000 local 13707 13708 Grid Information 13709 ---------------- 13710 Grid used for XC integration: medium 13711 Radial quadrature: Mura-Knowles 13712 Angular quadrature: Lebedev. 13713 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 13714 --- ---------- --------- --------- --------- 13715 Kr 1.15 112 5.0 590 13716 Grid pruning is: on 13717 Number of quadrature shells: 112 13718 Spatial weights used: Erf1 13719 13720 Convergence Information 13721 ----------------------- 13722 Convergence aids based upon iterative change in 13723 total energy or number of iterations. 13724 Levelshifting, if invoked, occurs when the 13725 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 13726 DIIS, if invoked, will attempt to extrapolate 13727 using up to (NFOCK): 10 stored Fock matrices. 13728 13729 Damping( 0%) Levelshifting(0.5) DIIS 13730 --------------- ------------------- --------------- 13731 dE on: start ASAP start 13732 dE off: 2 iters 30 iters 30 iters 13733 13734 13735 Screening Tolerance Information 13736 ------------------------------- 13737 Density screening/tol_rho: 1.00D-10 13738 AO Gaussian exp screening on grid/accAOfunc: 14 13739 CD Gaussian exp screening on grid/accCDfunc: 20 13740 XC Gaussian exp screening on grid/accXCfunc: 20 13741 Schwarz screening/accCoul: 1.00D-08 13742 13743 ================================== 13744 === Current Density Functional === 13745 ================================== 13746 13747 1.00000000 Hartree-Fock Exchange 13748 1.00000000 VWN2 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) 13749 13750 Superposition of Atomic Density Guess 13751 ------------------------------------- 13752 13753 Sum of atomic energies: -2751.43658543 13754 13755 Non-variational initial energy 13756 ------------------------------ 13757 13758 Total energy = -2751.436585 13759 1-e energy = -3827.731820 13760 2-e energy = 1076.295235 13761 HOMO = -0.525439 13762 LUMO = 0.441898 13763 13764 Time after variat. SCF: 25.5 13765 Time prior to 1st pass: 25.5 13766 13767 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 13768 Record size in doubles = 12289 No. of grid_pts per rec = 3070 13769 Max. records in memory = 7 Max. recs in file = 253312716 13770 13771 13772 Memory utilization after 1st SCF pass: 13773 Heap Space remaining (MW): 13.02 13016800 13774 Stack Space remaining (MW): 13.11 13106953 13775 13776 convergence iter energy DeltaE RMS-Dens Diis-err time 13777 ---------------- ----- ----------------- --------- --------- --------- ------ 13778 d= 0,ls=0.0,diis 1 -2754.7211362309 -2.75D+03 4.52D-03 7.02D-03 25.6 13779 d= 0,ls=0.0,diis 2 -2754.7220643301 -9.28D-04 6.61D-04 4.61D-04 25.7 13780 d= 0,ls=0.0,diis 3 -2754.7220984794 -3.41D-05 7.52D-05 2.37D-06 25.8 13781 d= 0,ls=0.0,diis 4 -2754.7220986751 -1.96D-07 4.09D-06 8.53D-09 25.9 13782 13783 13784 Total DFT energy = -2754.722098675116 13785 One electron energy = -3828.872656870638 13786 Coulomb energy = 1171.086147177468 13787 Exchange-Corr. energy = -96.935588981946 13788 Nuclear repulsion energy = 0.000000000000 13789 13790 Numeric. integr. density = 35.999999988100 13791 13792 Total iterative time = 0.4s 13793 13794 13795 13796 DFT Final Molecular Orbital Analysis 13797 ------------------------------------ 13798 13799 Vector 8 Occ=2.000000D+00 E=-8.444353D+00 13800 MO Center= 8.4D-16, 1.1D-15, 8.6D-16, r^2= 9.7D-02 13801 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13802 ----- ------------ --------------- ----- ------------ --------------- 13803 10 0.778132 1 Kr py 11 0.615950 1 Kr pz 13804 9 0.459365 1 Kr px 7 -0.321348 1 Kr py 13805 8 -0.254371 1 Kr pz 6 -0.189706 1 Kr px 13806 13807 Vector 9 Occ=2.000000D+00 E=-8.444353D+00 13808 MO Center= 3.9D-16, 2.1D-16, 9.1D-17, r^2= 9.7D-02 13809 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13810 ----- ------------ --------------- ----- ------------ --------------- 13811 11 -0.780365 1 Kr pz 9 0.745197 1 Kr px 13812 8 0.322270 1 Kr pz 6 -0.307747 1 Kr px 13813 10 0.177796 1 Kr py 13814 13815 Vector 10 Occ=2.000000D+00 E=-3.919390D+00 13816 MO Center= -1.4D-16, -7.5D-17, -2.7D-16, r^2= 1.1D-01 13817 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13818 ----- ------------ --------------- ----- ------------ --------------- 13819 23 0.927482 1 Kr dzz 18 -0.682571 1 Kr dxx 13820 20 0.366591 1 Kr dxz 21 -0.244911 1 Kr dyy 13821 19 -0.200869 1 Kr dxy 22 0.156006 1 Kr dyz 13822 13823 Vector 11 Occ=2.000000D+00 E=-3.919390D+00 13824 MO Center= -2.5D-16, 3.5D-17, 2.2D-17, r^2= 1.1D-01 13825 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13826 ----- ------------ --------------- ----- ------------ --------------- 13827 20 -1.217929 1 Kr dxz 19 1.146416 1 Kr dxy 13828 23 0.230504 1 Kr dzz 18 -0.166581 1 Kr dxx 13829 13830 Vector 12 Occ=2.000000D+00 E=-3.919390D+00 13831 MO Center= -2.5D-16, -1.6D-16, -8.6D-17, r^2= 1.1D-01 13832 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13833 ----- ------------ --------------- ----- ------------ --------------- 13834 21 0.876255 1 Kr dyy 18 -0.669833 1 Kr dxx 13835 19 -0.450349 1 Kr dxy 20 -0.395415 1 Kr dxz 13836 22 -0.306435 1 Kr dyz 23 -0.206423 1 Kr dzz 13837 13838 Vector 13 Occ=2.000000D+00 E=-3.919390D+00 13839 MO Center= -1.6D-16, -1.5D-16, -3.5D-17, r^2= 1.1D-01 13840 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13841 ----- ------------ --------------- ----- ------------ --------------- 13842 19 1.162298 1 Kr dxy 20 1.089385 1 Kr dxz 13843 22 -0.386135 1 Kr dyz 21 0.305003 1 Kr dyy 13844 18 -0.189285 1 Kr dxx 13845 13846 Vector 14 Occ=2.000000D+00 E=-3.919390D+00 13847 MO Center= -2.7D-17, -2.2D-16, -1.9D-16, r^2= 1.1D-01 13848 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13849 ----- ------------ --------------- ----- ------------ --------------- 13850 22 1.643233 1 Kr dyz 21 0.255952 1 Kr dyy 13851 19 0.250841 1 Kr dxy 13852 13853 Vector 15 Occ=2.000000D+00 E=-1.208415D+00 13854 MO Center= -2.3D-15, -1.7D-15, -2.3D-15, r^2= 8.4D-01 13855 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13856 ----- ------------ --------------- ----- ------------ --------------- 13857 4 0.650584 1 Kr s 3 0.472531 1 Kr s 13858 5 -0.439622 1 Kr s 2 0.165623 1 Kr s 13859 13860 Vector 16 Occ=2.000000D+00 E=-5.748783D-01 13861 MO Center= 8.2D-15, 4.7D-15, 6.2D-15, r^2= 1.2D+00 13862 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13863 ----- ------------ --------------- ----- ------------ --------------- 13864 12 0.666407 1 Kr px 14 0.458357 1 Kr pz 13865 13 0.375803 1 Kr py 9 0.306259 1 Kr px 13866 11 0.210646 1 Kr pz 15 0.193390 1 Kr px 13867 10 0.172707 1 Kr py 13868 13869 Vector 17 Occ=2.000000D+00 E=-5.748783D-01 13870 MO Center= -8.7D-16, 1.8D-15, 1.5D-15, r^2= 1.2D+00 13871 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13872 ----- ------------ --------------- ----- ------------ --------------- 13873 12 0.591612 1 Kr px 14 -0.548957 1 Kr pz 13874 13 -0.379549 1 Kr py 9 0.271886 1 Kr px 13875 11 -0.252283 1 Kr pz 10 -0.174429 1 Kr py 13876 15 0.171685 1 Kr px 17 -0.159306 1 Kr pz 13877 13878 Vector 18 Occ=2.000000D+00 E=-5.748783D-01 13879 MO Center= 8.2D-16, 1.1D-15, -1.7D-17, r^2= 1.2D+00 13880 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13881 ----- ------------ --------------- ----- ------------ --------------- 13882 13 0.714234 1 Kr py 14 -0.532890 1 Kr pz 13883 10 0.328239 1 Kr py 11 -0.244899 1 Kr pz 13884 16 0.207270 1 Kr py 17 -0.154644 1 Kr pz 13885 13886 Vector 19 Occ=0.000000D+00 E= 4.056689D-01 13887 MO Center= -3.2D-13, -2.6D-14, -2.1D-14, r^2= 3.6D+00 13888 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13889 ----- ------------ --------------- ----- ------------ --------------- 13890 15 1.266838 1 Kr px 12 -1.092805 1 Kr px 13891 9 -0.354856 1 Kr px 13892 13893 Vector 20 Occ=0.000000D+00 E= 4.056689D-01 13894 MO Center= 1.4D-14, -1.9D-13, 2.6D-14, r^2= 3.6D+00 13895 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13896 ----- ------------ --------------- ----- ------------ --------------- 13897 16 1.258098 1 Kr py 13 -1.085266 1 Kr py 13898 10 -0.352408 1 Kr py 17 -0.176978 1 Kr pz 13899 14 0.152666 1 Kr pz 13900 13901 Vector 21 Occ=0.000000D+00 E= 4.056689D-01 13902 MO Center= 2.1D-14, -3.6D-14, -2.7D-13, r^2= 3.6D+00 13903 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13904 ----- ------------ --------------- ----- ------------ --------------- 13905 17 1.258644 1 Kr pz 14 -1.085737 1 Kr pz 13906 11 -0.352561 1 Kr pz 16 0.170112 1 Kr py 13907 13908 Vector 22 Occ=0.000000D+00 E= 4.140703D-01 13909 MO Center= 2.8D-13, 2.4D-13, 2.6D-13, r^2= 2.8D+00 13910 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13911 ----- ------------ --------------- ----- ------------ --------------- 13912 5 3.640423 1 Kr s 4 1.893057 1 Kr s 13913 24 -0.756296 1 Kr dxx 27 -0.756296 1 Kr dyy 13914 29 -0.756296 1 Kr dzz 3 -0.327280 1 Kr s 13915 2 0.187640 1 Kr s 13916 13917 Vector 23 Occ=0.000000D+00 E= 6.589810D-01 13918 MO Center= -1.0D-15, -3.5D-16, -5.3D-17, r^2= 1.2D+00 13919 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13920 ----- ------------ --------------- ----- ------------ --------------- 13921 24 0.947972 1 Kr dxx 27 -0.742046 1 Kr dyy 13922 25 -0.279353 1 Kr dxy 26 -0.230996 1 Kr dxz 13923 18 -0.206008 1 Kr dxx 29 -0.205926 1 Kr dzz 13924 21 0.161257 1 Kr dyy 13925 13926 Vector 24 Occ=0.000000D+00 E= 6.589810D-01 13927 MO Center= -8.7D-16, -6.6D-16, -4.6D-16, r^2= 1.2D+00 13928 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13929 ----- ------------ --------------- ----- ------------ --------------- 13930 25 1.493908 1 Kr dxy 26 0.869819 1 Kr dxz 13931 19 -0.324648 1 Kr dxy 24 0.192709 1 Kr dxx 13932 20 -0.189024 1 Kr dxz 27 -0.161734 1 Kr dyy 13933 13934 Vector 25 Occ=0.000000D+00 E= 6.589810D-01 13935 MO Center= 8.2D-17, -4.8D-17, -2.6D-16, r^2= 1.2D+00 13936 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13937 ----- ------------ --------------- ----- ------------ --------------- 13938 29 0.996140 1 Kr dzz 27 -0.679434 1 Kr dyy 13939 24 -0.316706 1 Kr dxx 23 -0.216476 1 Kr dzz 13940 13941 Vector 26 Occ=0.000000D+00 E= 6.589810D-01 13942 MO Center= -7.9D-17, -1.7D-16, -8.2D-16, r^2= 1.2D+00 13943 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13944 ----- ------------ --------------- ----- ------------ --------------- 13945 28 1.450866 1 Kr dyz 26 -0.867833 1 Kr dxz 13946 25 0.505717 1 Kr dxy 22 -0.315294 1 Kr dyz 13947 20 0.188593 1 Kr dxz 13948 13949 Vector 27 Occ=0.000000D+00 E= 6.589810D-01 13950 MO Center= -1.0D-15, -6.6D-16, 3.3D-16, r^2= 1.2D+00 13951 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13952 ----- ------------ --------------- ----- ------------ --------------- 13953 26 1.244728 1 Kr dxz 28 1.004858 1 Kr dyz 13954 25 -0.739836 1 Kr dxy 20 -0.270497 1 Kr dxz 13955 22 -0.218370 1 Kr dyz 19 0.160777 1 Kr dxy 13956 13957 Vector 28 Occ=0.000000D+00 E= 2.050117D+00 13958 MO Center= -3.0D-16, -2.8D-16, -3.1D-16, r^2= 1.7D+00 13959 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13960 ----- ------------ --------------- ----- ------------ --------------- 13961 5 3.950361 1 Kr s 24 -1.955484 1 Kr dxx 13962 27 -1.955484 1 Kr dyy 29 -1.955484 1 Kr dzz 13963 3 -0.925090 1 Kr s 4 -0.574250 1 Kr s 13964 2 -0.165518 1 Kr s 13965 13966 ----------------------- 13967 Performance information 13968 ----------------------- 13969 13970 Timer overhead = 3.00D-07 seconds/call 13971 13972 Nr. of calls CPU time (s) Wall time (s) GFlops 13973 --------------- ------------------- ------------------------------ ------------------- 13974Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 13975dft: 1-e 4 4 4 0.0 0.0 0.0 2.00E-4 2.01E-4 2.02E-4 5.05E-5 0.0 0.0 0.0 13976dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 13977dft: xc 4 4 4 0.41 0.41 0.41 0.41 0.41 0.41 0.10 0.0 0.0 0.0 13978dft:xcrho 32 40 48 1.00E-2 1.12E-2 1.40E-2 1.21E-2 1.26E-2 1.30E-2 2.71E-4 0.0 0.0 0.0 13979dft:tabcd 32 40 48 7.00E-3 8.75E-3 1.00E-2 8.80E-3 9.58E-3 1.14E-2 2.37E-4 0.0 0.0 0.0 13980dft:ebf 32 40 48 7.00E-3 9.75E-3 1.30E-2 8.54E-3 8.84E-3 9.11E-3 1.90E-4 0.0 0.0 0.0 13981dft:excf 32 40 48 7.00E-3 7.75E-3 8.00E-3 7.91E-3 8.11E-3 8.43E-3 1.76E-4 0.0 0.0 0.0 13982dft:diag 5 5 5 0.0 0.0 0.0 6.71E-4 6.71E-4 6.72E-4 1.34E-4 0.0 0.0 0.0 13983dft:vcoul 4 4 4 0.0 0.0 0.0 3.29E-5 3.33E-5 3.41E-5 8.52E-6 0.0 0.0 0.0 13984dft:bld12 4 4 4 0.0 0.0 0.0 5.02E-4 5.04E-4 5.04E-4 1.26E-4 0.0 0.0 0.0 13985dft:diis 4 4 4 0.0 0.0 0.0 1.70E-3 1.70E-3 1.70E-3 4.26E-4 0.0 0.0 0.0 13986dft:fockb 4 4 4 0.41 0.41 0.41 0.41 0.41 0.41 0.10 0.0 0.0 0.0 13987dft:dgemm 33 33 33 3.00E-3 3.50E-3 4.00E-3 1.31E-3 1.36E-3 1.38E-3 4.17E-5 0.0 0.0 0.0 13988dft:scfen 1 1 1 2.00E-3 3.50E-3 4.00E-3 4.54E-3 4.55E-3 4.55E-3 4.55E-3 0.0 0.0 0.0 13989dft:scf 1 1 1 0.54 0.55 0.55 0.55 0.55 0.55 0.55 0.0 0.0 0.0 13990dft:total 1 1 1 0.56 0.57 0.57 0.58 0.58 0.58 0.58 0.0 0.0 0.0 13991 13992 The average no. of pstat calls per process was 2.26D+02 13993 with a timing overhead of 6.78D-05s 13994 13995 13996 Task times cpu: 0.6s wall: 0.6s 13997 13998 13999 NWChem Input Module 14000 ------------------- 14001 14002 14003 14004 NWChem DFT Module 14005 ----------------- 14006 14007 14008 14009 14010 Summary of "ao basis" -> "ao basis" (cartesian) 14011 ------------------------------------------------------------------------------ 14012 Tag Description Shells Functions and Types 14013 ---------------- ------------------------------ ------ --------------------- 14014 Kr user specified 11 29 5s4p2d 14015 14016 14017 Caching 1-el integrals 14018 14019 General Information 14020 ------------------- 14021 SCF calculation type: DFT 14022 Wavefunction type: closed shell. 14023 No. of atoms : 1 14024 No. of electrons : 36 14025 Alpha electrons : 18 14026 Beta electrons : 18 14027 Charge : 0 14028 Spin multiplicity: 1 14029 Use of symmetry is: off; symmetry adaption is: off 14030 Maximum number of iterations: 30 14031 AO basis - number of functions: 29 14032 number of shells: 11 14033 Convergence on energy requested: 1.00D-06 14034 Convergence on density requested: 1.00D-05 14035 Convergence on gradient requested: 5.00D-04 14036 14037 XC Information 14038 -------------- 14039 Slater Exchange Functional 1.000 local 14040 VWN V Correlation Functional 1.000 local 14041 14042 Grid Information 14043 ---------------- 14044 Grid used for XC integration: medium 14045 Radial quadrature: Mura-Knowles 14046 Angular quadrature: Lebedev. 14047 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 14048 --- ---------- --------- --------- --------- 14049 Kr 1.15 112 5.0 590 14050 Grid pruning is: on 14051 Number of quadrature shells: 112 14052 Spatial weights used: Erf1 14053 14054 Convergence Information 14055 ----------------------- 14056 Convergence aids based upon iterative change in 14057 total energy or number of iterations. 14058 Levelshifting, if invoked, occurs when the 14059 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 14060 DIIS, if invoked, will attempt to extrapolate 14061 using up to (NFOCK): 10 stored Fock matrices. 14062 14063 Damping( 0%) Levelshifting(0.5) DIIS 14064 --------------- ------------------- --------------- 14065 dE on: start ASAP start 14066 dE off: 2 iters 30 iters 30 iters 14067 14068 14069 Screening Tolerance Information 14070 ------------------------------- 14071 Density screening/tol_rho: 1.00D-10 14072 AO Gaussian exp screening on grid/accAOfunc: 14 14073 CD Gaussian exp screening on grid/accCDfunc: 20 14074 XC Gaussian exp screening on grid/accXCfunc: 20 14075 Schwarz screening/accCoul: 1.00D-08 14076 14077 ================================== 14078 === Current Density Functional === 14079 ================================== 14080 14081 1.00000000 Hartree-Fock Exchange 14082 1.00000000 VWN3 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) 14083 14084 Superposition of Atomic Density Guess 14085 ------------------------------------- 14086 14087 Sum of atomic energies: -2751.43658543 14088 14089 Non-variational initial energy 14090 ------------------------------ 14091 14092 Total energy = -2751.436585 14093 1-e energy = -3827.731820 14094 2-e energy = 1076.295235 14095 HOMO = -0.525439 14096 LUMO = 0.441898 14097 14098 Time after variat. SCF: 26.1 14099 Time prior to 1st pass: 26.1 14100 14101 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 14102 Record size in doubles = 12289 No. of grid_pts per rec = 3070 14103 Max. records in memory = 7 Max. recs in file = 253312716 14104 14105 14106 Memory utilization after 1st SCF pass: 14107 Heap Space remaining (MW): 13.02 13016800 14108 Stack Space remaining (MW): 13.11 13106953 14109 14110 convergence iter energy DeltaE RMS-Dens Diis-err time 14111 ---------------- ----- ----------------- --------- --------- --------- ------ 14112 d= 0,ls=0.0,diis 1 -2754.7211362309 -2.75D+03 4.52D-03 7.02D-03 26.2 14113 d= 0,ls=0.0,diis 2 -2754.7220643301 -9.28D-04 6.61D-04 4.61D-04 26.3 14114 d= 0,ls=0.0,diis 3 -2754.7220984794 -3.41D-05 7.52D-05 2.37D-06 26.4 14115 d= 0,ls=0.0,diis 4 -2754.7220986751 -1.96D-07 4.09D-06 8.53D-09 26.5 14116 14117 14118 Total DFT energy = -2754.722098675116 14119 One electron energy = -3828.872656870639 14120 Coulomb energy = 1171.086147177469 14121 Exchange-Corr. energy = -96.935588981946 14122 Nuclear repulsion energy = 0.000000000000 14123 14124 Numeric. integr. density = 35.999999988100 14125 14126 Total iterative time = 0.4s 14127 14128 14129 14130 DFT Final Molecular Orbital Analysis 14131 ------------------------------------ 14132 14133 Vector 8 Occ=2.000000D+00 E=-8.444353D+00 14134 MO Center= 1.2D-17, 3.3D-16, 2.4D-16, r^2= 9.7D-02 14135 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14136 ----- ------------ --------------- ----- ------------ --------------- 14137 10 0.869596 1 Kr py 9 -0.662781 1 Kr px 14138 7 -0.359120 1 Kr py 6 0.273711 1 Kr px 14139 14140 Vector 9 Occ=2.000000D+00 E=-8.444353D+00 14141 MO Center= 1.5D-16, 1.7D-16, 4.4D-16, r^2= 9.7D-02 14142 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14143 ----- ------------ --------------- ----- ------------ --------------- 14144 11 1.028918 1 Kr pz 8 -0.424916 1 Kr pz 14145 9 -0.305969 1 Kr px 10 -0.208832 1 Kr py 14146 14147 Vector 10 Occ=2.000000D+00 E=-3.919390D+00 14148 MO Center= -2.1D-17, -2.2D-16, -1.9D-16, r^2= 1.1D-01 14149 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14150 ----- ------------ --------------- ----- ------------ --------------- 14151 23 0.881977 1 Kr dzz 21 -0.665783 1 Kr dyy 14152 20 -0.614579 1 Kr dxz 18 -0.216194 1 Kr dxx 14153 22 0.188645 1 Kr dyz 14154 14155 Vector 11 Occ=2.000000D+00 E=-3.919390D+00 14156 MO Center= -1.5D-16, -5.1D-17, -1.8D-16, r^2= 1.1D-01 14157 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14158 ----- ------------ --------------- ----- ------------ --------------- 14159 20 1.490074 1 Kr dxz 22 0.626770 1 Kr dyz 14160 19 -0.307091 1 Kr dxy 23 0.294460 1 Kr dzz 14161 18 -0.177656 1 Kr dxx 14162 14163 Vector 12 Occ=2.000000D+00 E=-3.919390D+00 14164 MO Center= -1.7D-17, 7.2D-17, -6.1D-17, r^2= 1.1D-01 14165 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14166 ----- ------------ --------------- ----- ------------ --------------- 14167 22 1.181928 1 Kr dyz 18 0.673349 1 Kr dxx 14168 23 -0.347127 1 Kr dzz 19 -0.334183 1 Kr dxy 14169 21 -0.326222 1 Kr dyy 20 -0.319414 1 Kr dxz 14170 14171 Vector 13 Occ=2.000000D+00 E=-3.919390D+00 14172 MO Center= -6.8D-17, -2.7D-16, -1.9D-16, r^2= 1.1D-01 14173 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14174 ----- ------------ --------------- ----- ------------ --------------- 14175 22 1.008471 1 Kr dyz 18 -0.671030 1 Kr dxx 14176 21 0.634786 1 Kr dyy 20 -0.494716 1 Kr dxz 14177 14178 Vector 14 Occ=2.000000D+00 E=-3.919390D+00 14179 MO Center= -2.7D-16, -1.2D-16, -7.4D-17, r^2= 1.1D-01 14180 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14181 ----- ------------ --------------- ----- ------------ --------------- 14182 19 1.656097 1 Kr dxy 22 0.359017 1 Kr dyz 14183 20 0.162763 1 Kr dxz 21 -0.155389 1 Kr dyy 14184 14185 Vector 15 Occ=2.000000D+00 E=-1.208415D+00 14186 MO Center= -2.8D-15, -1.7D-15, -1.9D-15, r^2= 8.4D-01 14187 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14188 ----- ------------ --------------- ----- ------------ --------------- 14189 4 0.650584 1 Kr s 3 0.472531 1 Kr s 14190 5 -0.439622 1 Kr s 2 0.165623 1 Kr s 14191 14192 Vector 16 Occ=2.000000D+00 E=-5.748783D-01 14193 MO Center= 7.9D-15, 4.0D-15, 5.9D-15, r^2= 1.2D+00 14194 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14195 ----- ------------ --------------- ----- ------------ --------------- 14196 12 0.665079 1 Kr px 14 0.502945 1 Kr pz 14197 13 0.316438 1 Kr py 9 0.305649 1 Kr px 14198 11 0.231137 1 Kr pz 15 0.193005 1 Kr px 14199 14200 Vector 17 Occ=2.000000D+00 E=-5.748783D-01 14201 MO Center= 2.1D-17, 1.8D-15, 1.5D-15, r^2= 1.2D+00 14202 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14203 ----- ------------ --------------- ----- ------------ --------------- 14204 12 0.570757 1 Kr px 13 -0.550189 1 Kr py 14205 14 -0.408589 1 Kr pz 9 0.262301 1 Kr px 14206 10 -0.252849 1 Kr py 11 -0.187774 1 Kr pz 14207 15 0.165633 1 Kr px 16 -0.159664 1 Kr py 14208 14209 Vector 18 Occ=2.000000D+00 E=-5.748783D-01 14210 MO Center= -3.0D-16, 3.5D-16, -6.6D-16, r^2= 1.2D+00 14211 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14212 ----- ------------ --------------- ----- ------------ --------------- 14213 13 0.626558 1 Kr py 14 -0.612795 1 Kr pz 14214 10 0.287946 1 Kr py 11 -0.281621 1 Kr pz 14215 16 0.181826 1 Kr py 17 -0.177832 1 Kr pz 14216 12 0.165297 1 Kr px 14217 14218 Vector 19 Occ=0.000000D+00 E= 4.056689D-01 14219 MO Center= -3.0D-13, -2.3D-13, -2.9D-13, r^2= 3.6D+00 14220 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14221 ----- ------------ --------------- ----- ------------ --------------- 14222 15 0.799827 1 Kr px 17 0.773628 1 Kr pz 14223 12 -0.689950 1 Kr px 14 -0.667350 1 Kr pz 14224 16 0.619801 1 Kr py 13 -0.534655 1 Kr py 14225 9 -0.224041 1 Kr px 11 -0.216702 1 Kr pz 14226 10 -0.173613 1 Kr py 14227 14228 Vector 20 Occ=0.000000D+00 E= 4.056689D-01 14229 MO Center= -2.5D-14, -6.5D-15, 3.2D-14, r^2= 3.6D+00 14230 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14231 ----- ------------ --------------- ----- ------------ --------------- 14232 17 0.981220 1 Kr pz 14 -0.846424 1 Kr pz 14233 15 -0.783555 1 Kr px 12 0.675913 1 Kr px 14234 11 -0.274851 1 Kr pz 9 0.219483 1 Kr px 14235 16 -0.213603 1 Kr py 13 0.184259 1 Kr py 14236 14237 Vector 21 Occ=0.000000D+00 E= 4.056689D-01 14238 MO Center= 3.2D-15, -5.9D-15, 1.4D-15, r^2= 3.6D+00 14239 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14240 ----- ------------ --------------- ----- ------------ --------------- 14241 16 1.092062 1 Kr py 13 -0.942038 1 Kr py 14242 15 -0.607203 1 Kr px 12 0.523788 1 Kr px 14243 10 -0.305899 1 Kr py 17 -0.247151 1 Kr pz 14244 14 0.213198 1 Kr pz 9 0.170085 1 Kr px 14245 14246 Vector 22 Occ=0.000000D+00 E= 4.140703D-01 14247 MO Center= 3.2D-13, 2.4D-13, 2.5D-13, r^2= 2.8D+00 14248 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14249 ----- ------------ --------------- ----- ------------ --------------- 14250 5 3.640423 1 Kr s 4 1.893057 1 Kr s 14251 24 -0.756296 1 Kr dxx 27 -0.756296 1 Kr dyy 14252 29 -0.756296 1 Kr dzz 3 -0.327280 1 Kr s 14253 2 0.187640 1 Kr s 14254 14255 Vector 23 Occ=0.000000D+00 E= 6.589810D-01 14256 MO Center= -9.2D-16, -2.1D-16, 4.7D-16, r^2= 1.2D+00 14257 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14258 ----- ------------ --------------- ----- ------------ --------------- 14259 27 0.861529 1 Kr dyy 24 -0.693412 1 Kr dxx 14260 26 0.668038 1 Kr dxz 28 0.406543 1 Kr dyz 14261 21 -0.187223 1 Kr dyy 29 -0.168116 1 Kr dzz 14262 18 0.150689 1 Kr dxx 14263 14264 Vector 24 Occ=0.000000D+00 E= 6.589810D-01 14265 MO Center= -5.1D-16, 7.7D-17, -7.4D-16, r^2= 1.2D+00 14266 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14267 ----- ------------ --------------- ----- ------------ --------------- 14268 26 0.913411 1 Kr dxz 24 0.720516 1 Kr dxx 14269 29 -0.679816 1 Kr dzz 28 0.557165 1 Kr dyz 14270 20 -0.198497 1 Kr dxz 18 -0.156578 1 Kr dxx 14271 14272 Vector 25 Occ=0.000000D+00 E= 6.589810D-01 14273 MO Center= -3.2D-16, 7.2D-16, -6.1D-16, r^2= 1.2D+00 14274 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14275 ----- ------------ --------------- ----- ------------ --------------- 14276 28 0.874790 1 Kr dyz 26 0.799062 1 Kr dxz 14277 29 0.727468 1 Kr dzz 27 -0.533447 1 Kr dyy 14278 24 -0.194021 1 Kr dxx 22 -0.190104 1 Kr dyz 14279 20 -0.173648 1 Kr dxz 23 -0.158089 1 Kr dzz 14280 14281 Vector 26 Occ=0.000000D+00 E= 6.589810D-01 14282 MO Center= 3.5D-16, -9.1D-16, 2.8D-16, r^2= 1.2D+00 14283 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14284 ----- ------------ --------------- ----- ------------ --------------- 14285 28 1.296983 1 Kr dyz 26 -0.966473 1 Kr dxz 14286 25 -0.670621 1 Kr dxy 22 -0.281853 1 Kr dyz 14287 20 0.210028 1 Kr dxz 14288 14289 Vector 27 Occ=0.000000D+00 E= 6.589810D-01 14290 MO Center= -1.9D-16, -6.5D-16, 1.2D-16, r^2= 1.2D+00 14291 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14292 ----- ------------ --------------- ----- ------------ --------------- 14293 25 1.627261 1 Kr dxy 26 -0.513512 1 Kr dxz 14294 28 0.440145 1 Kr dyz 19 -0.353627 1 Kr dxy 14295 14296 Vector 28 Occ=0.000000D+00 E= 2.050117D+00 14297 MO Center= -2.6D-16, -2.8D-16, -2.7D-16, r^2= 1.7D+00 14298 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14299 ----- ------------ --------------- ----- ------------ --------------- 14300 5 3.950361 1 Kr s 24 -1.955484 1 Kr dxx 14301 27 -1.955484 1 Kr dyy 29 -1.955484 1 Kr dzz 14302 3 -0.925090 1 Kr s 4 -0.574250 1 Kr s 14303 2 -0.165518 1 Kr s 14304 14305 ----------------------- 14306 Performance information 14307 ----------------------- 14308 14309 Timer overhead = 3.00D-07 seconds/call 14310 14311 Nr. of calls CPU time (s) Wall time (s) GFlops 14312 --------------- ------------------- ------------------------------ ------------------- 14313Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 14314dft: 1-e 4 4 4 0.0 0.0 0.0 1.98E-4 2.00E-4 2.01E-4 5.03E-5 0.0 0.0 0.0 14315dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 14316dft: xc 4 4 4 0.41 0.41 0.41 0.41 0.41 0.41 0.10 0.0 0.0 0.0 14317dft:xcrho 32 40 48 1.10E-2 1.25E-2 1.40E-2 1.20E-2 1.26E-2 1.31E-2 2.73E-4 0.0 0.0 0.0 14318dft:tabcd 32 40 48 8.00E-3 8.50E-3 9.00E-3 8.79E-3 9.15E-3 9.91E-3 2.07E-4 0.0 0.0 0.0 14319dft:ebf 32 40 48 6.00E-3 8.25E-3 1.00E-2 8.45E-3 8.81E-3 9.09E-3 1.89E-4 0.0 0.0 0.0 14320dft:excf 32 40 48 8.00E-3 8.25E-3 9.00E-3 7.84E-3 8.10E-3 8.37E-3 1.74E-4 0.0 0.0 0.0 14321dft:diag 5 5 5 2.00E-3 2.00E-3 2.00E-3 6.94E-4 6.95E-4 6.96E-4 1.39E-4 0.0 0.0 0.0 14322dft:vcoul 4 4 4 0.0 0.0 0.0 3.00E-5 3.19E-5 3.29E-5 8.23E-6 0.0 0.0 0.0 14323dft:bld12 4 4 4 1.00E-3 1.00E-3 1.00E-3 5.17E-4 5.18E-4 5.19E-4 1.30E-4 0.0 0.0 0.0 14324dft:diis 4 4 4 1.00E-3 1.00E-3 1.00E-3 1.71E-3 1.71E-3 1.71E-3 4.29E-4 0.0 0.0 0.0 14325dft:fockb 4 4 4 0.41 0.41 0.41 0.41 0.41 0.41 0.10 0.0 0.0 0.0 14326dft:dgemm 33 33 33 1.00E-3 1.00E-3 1.00E-3 1.29E-3 1.33E-3 1.35E-3 4.08E-5 0.0 0.0 0.0 14327dft:scfen 1 1 1 1.00E-3 3.50E-3 5.00E-3 4.65E-3 4.65E-3 4.65E-3 4.65E-3 0.0 0.0 0.0 14328dft:scf 1 1 1 0.54 0.54 0.54 0.55 0.55 0.55 0.55 0.0 0.0 0.0 14329dft:total 1 1 1 0.56 0.56 0.57 0.57 0.57 0.57 0.57 0.0 0.0 0.0 14330 14331 The average no. of pstat calls per process was 2.26D+02 14332 with a timing overhead of 6.78D-05s 14333 14334 14335 Task times cpu: 0.6s wall: 0.6s 14336 14337 14338 NWChem Input Module 14339 ------------------- 14340 14341 14342 14343 NWChem DFT Module 14344 ----------------- 14345 14346 14347 14348 14349 Summary of "ao basis" -> "ao basis" (cartesian) 14350 ------------------------------------------------------------------------------ 14351 Tag Description Shells Functions and Types 14352 ---------------- ------------------------------ ------ --------------------- 14353 Kr user specified 11 29 5s4p2d 14354 14355 14356 Caching 1-el integrals 14357 14358 General Information 14359 ------------------- 14360 SCF calculation type: DFT 14361 Wavefunction type: closed shell. 14362 No. of atoms : 1 14363 No. of electrons : 36 14364 Alpha electrons : 18 14365 Beta electrons : 18 14366 Charge : 0 14367 Spin multiplicity: 1 14368 Use of symmetry is: off; symmetry adaption is: off 14369 Maximum number of iterations: 30 14370 AO basis - number of functions: 29 14371 number of shells: 11 14372 Convergence on energy requested: 1.00D-06 14373 Convergence on density requested: 1.00D-05 14374 Convergence on gradient requested: 5.00D-04 14375 14376 XC Information 14377 -------------- 14378 Slater Exchange Functional 1.000 local 14379 VWN V Correlation Functional 1.000 local 14380 14381 Grid Information 14382 ---------------- 14383 Grid used for XC integration: medium 14384 Radial quadrature: Mura-Knowles 14385 Angular quadrature: Lebedev. 14386 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 14387 --- ---------- --------- --------- --------- 14388 Kr 1.15 112 5.0 590 14389 Grid pruning is: on 14390 Number of quadrature shells: 112 14391 Spatial weights used: Erf1 14392 14393 Convergence Information 14394 ----------------------- 14395 Convergence aids based upon iterative change in 14396 total energy or number of iterations. 14397 Levelshifting, if invoked, occurs when the 14398 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 14399 DIIS, if invoked, will attempt to extrapolate 14400 using up to (NFOCK): 10 stored Fock matrices. 14401 14402 Damping( 0%) Levelshifting(0.5) DIIS 14403 --------------- ------------------- --------------- 14404 dE on: start ASAP start 14405 dE off: 2 iters 30 iters 30 iters 14406 14407 14408 Screening Tolerance Information 14409 ------------------------------- 14410 Density screening/tol_rho: 1.00D-10 14411 AO Gaussian exp screening on grid/accAOfunc: 14 14412 CD Gaussian exp screening on grid/accCDfunc: 20 14413 XC Gaussian exp screening on grid/accXCfunc: 20 14414 Schwarz screening/accCoul: 1.00D-08 14415 14416 ================================== 14417 === Current Density Functional === 14418 ================================== 14419 14420 1.00000000 Hartree-Fock Exchange 14421 1.00000000 VWN4 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) 14422 14423 Superposition of Atomic Density Guess 14424 ------------------------------------- 14425 14426 Sum of atomic energies: -2751.43658543 14427 14428 Non-variational initial energy 14429 ------------------------------ 14430 14431 Total energy = -2751.436585 14432 1-e energy = -3827.731820 14433 2-e energy = 1076.295235 14434 HOMO = -0.525439 14435 LUMO = 0.441898 14436 14437 Time after variat. SCF: 26.7 14438 Time prior to 1st pass: 26.7 14439 14440 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 14441 Record size in doubles = 12289 No. of grid_pts per rec = 3070 14442 Max. records in memory = 7 Max. recs in file = 253312716 14443 14444 14445 Memory utilization after 1st SCF pass: 14446 Heap Space remaining (MW): 13.02 13016800 14447 Stack Space remaining (MW): 13.11 13106953 14448 14449 convergence iter energy DeltaE RMS-Dens Diis-err time 14450 ---------------- ----- ----------------- --------- --------- --------- ------ 14451 d= 0,ls=0.0,diis 1 -2754.7211362309 -2.75D+03 4.52D-03 7.02D-03 26.8 14452 d= 0,ls=0.0,diis 2 -2754.7220643301 -9.28D-04 6.61D-04 4.61D-04 26.9 14453 d= 0,ls=0.0,diis 3 -2754.7220984794 -3.41D-05 7.52D-05 2.37D-06 27.0 14454 d= 0,ls=0.0,diis 4 -2754.7220986751 -1.96D-07 4.09D-06 8.53D-09 27.1 14455 14456 14457 Total DFT energy = -2754.722098675112 14458 One electron energy = -3828.872656870632 14459 Coulomb energy = 1171.086147177466 14460 Exchange-Corr. energy = -96.935588981946 14461 Nuclear repulsion energy = 0.000000000000 14462 14463 Numeric. integr. density = 35.999999988100 14464 14465 Total iterative time = 0.4s 14466 14467 14468 14469 DFT Final Molecular Orbital Analysis 14470 ------------------------------------ 14471 14472 Vector 8 Occ=2.000000D+00 E=-8.444353D+00 14473 MO Center= 1.1D-15, 1.1D-15, 7.6D-16, r^2= 9.7D-02 14474 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14475 ----- ------------ --------------- ----- ------------ --------------- 14476 9 0.732782 1 Kr px 10 0.594437 1 Kr py 14477 11 0.552788 1 Kr pz 6 -0.302620 1 Kr px 14478 7 -0.245487 1 Kr py 8 -0.228287 1 Kr pz 14479 14480 Vector 9 Occ=2.000000D+00 E=-8.444353D+00 14481 MO Center= 1.3D-16, 1.7D-16, 2.7D-16, r^2= 9.7D-02 14482 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14483 ----- ------------ --------------- ----- ------------ --------------- 14484 11 0.834165 1 Kr pz 9 -0.701523 1 Kr px 14485 8 -0.344488 1 Kr pz 6 0.289710 1 Kr px 14486 14487 Vector 10 Occ=2.000000D+00 E=-3.919390D+00 14488 MO Center= -7.3D-17, 8.5D-17, -1.0D-16, r^2= 1.1D-01 14489 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14490 ----- ------------ --------------- ----- ------------ --------------- 14491 20 1.430804 1 Kr dxz 22 -0.734962 1 Kr dyz 14492 19 -0.329330 1 Kr dxy 21 0.283505 1 Kr dyy 14493 18 -0.234404 1 Kr dxx 14494 14495 Vector 11 Occ=2.000000D+00 E=-3.919390D+00 14496 MO Center= -1.1D-16, -1.1D-16, -1.2D-16, r^2= 1.1D-01 14497 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14498 ----- ------------ --------------- ----- ------------ --------------- 14499 22 1.394012 1 Kr dyz 20 0.768488 1 Kr dxz 14500 23 -0.352132 1 Kr dzz 18 0.303728 1 Kr dxx 14501 14502 Vector 12 Occ=2.000000D+00 E=-3.919390D+00 14503 MO Center= -1.8D-16, -1.8D-16, -1.2D-16, r^2= 1.1D-01 14504 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14505 ----- ------------ --------------- ----- ------------ --------------- 14506 19 0.873299 1 Kr dxy 23 -0.752472 1 Kr dzz 14507 22 -0.602806 1 Kr dyz 18 0.566141 1 Kr dxx 14508 21 0.186330 1 Kr dyy 14509 14510 Vector 13 Occ=2.000000D+00 E=-3.919390D+00 14511 MO Center= -9.3D-17, -1.9D-16, -1.4D-16, r^2= 1.1D-01 14512 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14513 ----- ------------ --------------- ----- ------------ --------------- 14514 21 0.901142 1 Kr dyy 20 -0.537598 1 Kr dxz 14515 18 -0.455335 1 Kr dxx 19 -0.453139 1 Kr dxy 14516 23 -0.445808 1 Kr dzz 22 0.201693 1 Kr dyz 14517 14518 Vector 14 Occ=2.000000D+00 E=-3.919390D+00 14519 MO Center= -3.3D-16, -1.2D-16, -9.8D-17, r^2= 1.1D-01 14520 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14521 ----- ------------ --------------- ----- ------------ --------------- 14522 19 1.376437 1 Kr dxy 18 -0.561594 1 Kr dxx 14523 23 0.314744 1 Kr dzz 22 0.289474 1 Kr dyz 14524 21 0.246851 1 Kr dyy 20 0.205281 1 Kr dxz 14525 14526 Vector 15 Occ=2.000000D+00 E=-1.208415D+00 14527 MO Center= -1.7D-15, -1.7D-15, -2.0D-15, r^2= 8.4D-01 14528 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14529 ----- ------------ --------------- ----- ------------ --------------- 14530 4 0.650584 1 Kr s 3 0.472531 1 Kr s 14531 5 -0.439622 1 Kr s 2 0.165623 1 Kr s 14532 14533 Vector 16 Occ=2.000000D+00 E=-5.748783D-01 14534 MO Center= 3.4D-15, 1.6D-15, 8.4D-15, r^2= 1.2D+00 14535 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14536 ----- ------------ --------------- ----- ------------ --------------- 14537 14 0.823028 1 Kr pz 11 0.378237 1 Kr pz 14538 12 0.315278 1 Kr px 17 0.238841 1 Kr pz 14539 14540 Vector 17 Occ=2.000000D+00 E=-5.748783D-01 14541 MO Center= 2.7D-15, 4.0D-16, -8.1D-16, r^2= 1.2D+00 14542 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14543 ----- ------------ --------------- ----- ------------ --------------- 14544 12 0.832372 1 Kr px 9 0.382531 1 Kr px 14545 14 -0.300462 1 Kr pz 15 0.241553 1 Kr px 14546 14547 Vector 18 Occ=2.000000D+00 E=-5.748783D-01 14548 MO Center= 1.4D-15, 5.4D-15, -2.7D-16, r^2= 1.2D+00 14549 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14550 ----- ------------ --------------- ----- ------------ --------------- 14551 13 0.874345 1 Kr py 10 0.401821 1 Kr py 14552 16 0.253734 1 Kr py 14 -0.166624 1 Kr pz 14553 14554 Vector 19 Occ=0.000000D+00 E= 4.056689D-01 14555 MO Center= -4.8D-14, -2.6D-14, -3.2D-13, r^2= 3.6D+00 14556 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14557 ----- ------------ --------------- ----- ------------ --------------- 14558 17 1.255185 1 Kr pz 14 -1.082753 1 Kr pz 14559 11 -0.351592 1 Kr pz 15 0.189834 1 Kr px 14560 12 -0.163756 1 Kr px 14561 14562 Vector 20 Occ=0.000000D+00 E= 4.056689D-01 14563 MO Center= 9.0D-15, -2.2D-13, 1.7D-14, r^2= 3.6D+00 14564 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14565 ----- ------------ --------------- ----- ------------ --------------- 14566 16 1.269017 1 Kr py 13 -1.094685 1 Kr py 14567 10 -0.355466 1 Kr py 14568 14569 Vector 21 Occ=0.000000D+00 E= 4.056689D-01 14570 MO Center= -2.2D-13, -5.3D-15, 3.4D-14, r^2= 3.6D+00 14571 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14572 ----- ------------ --------------- ----- ------------ --------------- 14573 15 1.258553 1 Kr px 12 -1.085658 1 Kr px 14574 9 -0.352535 1 Kr px 17 -0.193125 1 Kr pz 14575 14 0.166595 1 Kr pz 14576 14577 Vector 22 Occ=0.000000D+00 E= 4.140703D-01 14578 MO Center= 2.6D-13, 2.5D-13, 2.7D-13, r^2= 2.8D+00 14579 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14580 ----- ------------ --------------- ----- ------------ --------------- 14581 5 3.640423 1 Kr s 4 1.893057 1 Kr s 14582 24 -0.756296 1 Kr dxx 27 -0.756296 1 Kr dyy 14583 29 -0.756296 1 Kr dzz 3 -0.327280 1 Kr s 14584 2 0.187640 1 Kr s 14585 14586 Vector 23 Occ=0.000000D+00 E= 6.589810D-01 14587 MO Center= -3.3D-16, -8.9D-16, -3.0D-16, r^2= 1.2D+00 14588 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14589 ----- ------------ --------------- ----- ------------ --------------- 14590 28 0.988254 1 Kr dyz 26 0.719090 1 Kr dxz 14591 27 0.718241 1 Kr dyy 24 -0.374253 1 Kr dxx 14592 29 -0.343988 1 Kr dzz 25 0.273120 1 Kr dxy 14593 22 -0.214762 1 Kr dyz 20 -0.156269 1 Kr dxz 14594 21 -0.156084 1 Kr dyy 14595 14596 Vector 24 Occ=0.000000D+00 E= 6.589810D-01 14597 MO Center= -9.5D-16, -5.8D-16, -1.6D-16, r^2= 1.2D+00 14598 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14599 ----- ------------ --------------- ----- ------------ --------------- 14600 25 1.536824 1 Kr dxy 26 0.519828 1 Kr dxz 14601 27 -0.384556 1 Kr dyy 19 -0.333974 1 Kr dxy 14602 29 0.292651 1 Kr dzz 14603 14604 Vector 25 Occ=0.000000D+00 E= 6.589810D-01 14605 MO Center= -6.4D-16, -1.2D-15, 1.8D-16, r^2= 1.2D+00 14606 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14607 ----- ------------ --------------- ----- ------------ --------------- 14608 28 1.075431 1 Kr dyz 25 -0.645984 1 Kr dxy 14609 27 -0.608388 1 Kr dyy 26 0.601576 1 Kr dxz 14610 24 0.437154 1 Kr dxx 22 -0.233707 1 Kr dyz 14611 29 0.171234 1 Kr dzz 14612 14613 Vector 26 Occ=0.000000D+00 E= 6.589810D-01 14614 MO Center= -6.0D-16, -2.0D-16, -1.1D-15, r^2= 1.2D+00 14615 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14616 ----- ------------ --------------- ----- ------------ --------------- 14617 29 -0.897442 1 Kr dzz 24 0.834779 1 Kr dxx 14618 25 0.265340 1 Kr dxy 23 0.195027 1 Kr dzz 14619 18 -0.181410 1 Kr dxx 28 -0.181502 1 Kr dyz 14620 14621 Vector 27 Occ=0.000000D+00 E= 6.589810D-01 14622 MO Center= -2.0D-16, 1.8D-16, -8.4D-16, r^2= 1.2D+00 14623 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14624 ----- ------------ --------------- ----- ------------ --------------- 14625 26 1.402323 1 Kr dxz 28 -0.974607 1 Kr dyz 14626 25 -0.439017 1 Kr dxy 20 -0.304745 1 Kr dxz 14627 22 0.211796 1 Kr dyz 14628 14629 Vector 28 Occ=0.000000D+00 E= 2.050117D+00 14630 MO Center= -2.4D-16, -2.9D-16, -3.1D-16, r^2= 1.7D+00 14631 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14632 ----- ------------ --------------- ----- ------------ --------------- 14633 5 3.950361 1 Kr s 24 -1.955484 1 Kr dxx 14634 27 -1.955484 1 Kr dyy 29 -1.955484 1 Kr dzz 14635 3 -0.925090 1 Kr s 4 -0.574250 1 Kr s 14636 2 -0.165518 1 Kr s 14637 14638 ----------------------- 14639 Performance information 14640 ----------------------- 14641 14642 Timer overhead = 1.00D-07 seconds/call 14643 14644 Nr. of calls CPU time (s) Wall time (s) GFlops 14645 --------------- ------------------- ------------------------------ ------------------- 14646Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 14647dft: 1-e 4 4 4 0.0 0.0 0.0 1.97E-4 1.99E-4 2.02E-4 5.05E-5 0.0 0.0 0.0 14648dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 14649dft: xc 4 4 4 0.41 0.41 0.41 0.41 0.41 0.41 0.10 0.0 0.0 0.0 14650dft:xcrho 36 40 44 1.00E-2 1.10E-2 1.30E-2 1.24E-2 1.26E-2 1.32E-2 2.99E-4 0.0 0.0 0.0 14651dft:tabcd 36 40 44 9.00E-3 1.02E-2 1.20E-2 8.77E-3 9.34E-3 9.92E-3 2.26E-4 0.0 0.0 0.0 14652dft:ebf 36 40 44 6.00E-3 9.75E-3 1.20E-2 8.47E-3 8.77E-3 9.02E-3 2.05E-4 0.0 0.0 0.0 14653dft:excf 36 40 44 5.00E-3 6.50E-3 9.00E-3 7.75E-3 8.09E-3 8.36E-3 1.90E-4 0.0 0.0 0.0 14654dft:diag 5 5 5 0.0 0.0 0.0 6.76E-4 6.77E-4 6.78E-4 1.36E-4 0.0 0.0 0.0 14655dft:vcoul 4 4 4 1.00E-3 1.00E-3 1.00E-3 3.81E-5 4.01E-5 4.20E-5 1.05E-5 0.0 0.0 0.0 14656dft:bld12 4 4 4 9.99E-4 1.00E-3 1.00E-3 5.15E-4 5.17E-4 5.19E-4 1.30E-4 0.0 0.0 0.0 14657dft:diis 4 4 4 9.99E-4 1.00E-3 1.00E-3 1.71E-3 1.71E-3 1.72E-3 4.29E-4 0.0 0.0 0.0 14658dft:fockb 4 4 4 0.41 0.41 0.41 0.41 0.41 0.41 0.10 0.0 0.0 0.0 14659dft:dgemm 33 33 33 4.00E-3 4.00E-3 4.00E-3 1.32E-3 1.36E-3 1.37E-3 4.15E-5 0.0 0.0 0.0 14660dft:scfen 1 1 1 9.99E-4 3.00E-3 4.00E-3 4.52E-3 4.52E-3 4.52E-3 4.52E-3 0.0 0.0 0.0 14661dft:scf 1 1 1 0.54 0.55 0.55 0.55 0.55 0.55 0.55 0.0 0.0 0.0 14662dft:total 1 1 1 0.56 0.57 0.57 0.57 0.57 0.57 0.57 0.0 0.0 0.0 14663 14664 The average no. of pstat calls per process was 2.26D+02 14665 with a timing overhead of 2.26D-05s 14666 14667 14668 Task times cpu: 0.6s wall: 0.6s 14669 14670 14671 NWChem Input Module 14672 ------------------- 14673 14674 14675 14676 NWChem DFT Module 14677 ----------------- 14678 14679 14680 14681 14682 Summary of "ao basis" -> "ao basis" (cartesian) 14683 ------------------------------------------------------------------------------ 14684 Tag Description Shells Functions and Types 14685 ---------------- ------------------------------ ------ --------------------- 14686 Kr user specified 11 29 5s4p2d 14687 14688 14689 Caching 1-el integrals 14690 14691 General Information 14692 ------------------- 14693 SCF calculation type: DFT 14694 Wavefunction type: closed shell. 14695 No. of atoms : 1 14696 No. of electrons : 36 14697 Alpha electrons : 18 14698 Beta electrons : 18 14699 Charge : 0 14700 Spin multiplicity: 1 14701 Use of symmetry is: off; symmetry adaption is: off 14702 Maximum number of iterations: 30 14703 AO basis - number of functions: 29 14704 number of shells: 11 14705 Convergence on energy requested: 1.00D-06 14706 Convergence on density requested: 1.00D-05 14707 Convergence on gradient requested: 5.00D-04 14708 14709 XC Information 14710 -------------- 14711 Slater Exchange Functional 1.000 local 14712 VWN V Correlation Functional 1.000 local 14713 14714 Grid Information 14715 ---------------- 14716 Grid used for XC integration: medium 14717 Radial quadrature: Mura-Knowles 14718 Angular quadrature: Lebedev. 14719 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 14720 --- ---------- --------- --------- --------- 14721 Kr 1.15 112 5.0 590 14722 Grid pruning is: on 14723 Number of quadrature shells: 112 14724 Spatial weights used: Erf1 14725 14726 Convergence Information 14727 ----------------------- 14728 Convergence aids based upon iterative change in 14729 total energy or number of iterations. 14730 Levelshifting, if invoked, occurs when the 14731 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 14732 DIIS, if invoked, will attempt to extrapolate 14733 using up to (NFOCK): 10 stored Fock matrices. 14734 14735 Damping( 0%) Levelshifting(0.5) DIIS 14736 --------------- ------------------- --------------- 14737 dE on: start ASAP start 14738 dE off: 2 iters 30 iters 30 iters 14739 14740 14741 Screening Tolerance Information 14742 ------------------------------- 14743 Density screening/tol_rho: 1.00D-10 14744 AO Gaussian exp screening on grid/accAOfunc: 14 14745 CD Gaussian exp screening on grid/accCDfunc: 20 14746 XC Gaussian exp screening on grid/accXCfunc: 20 14747 Schwarz screening/accCoul: 1.00D-08 14748 14749 ================================== 14750 === Current Density Functional === 14751 ================================== 14752 14753 1.00000000 Hartree-Fock Exchange 14754 1.00000000 VWN5 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) 14755 14756 Superposition of Atomic Density Guess 14757 ------------------------------------- 14758 14759 Sum of atomic energies: -2751.43658543 14760 14761 Non-variational initial energy 14762 ------------------------------ 14763 14764 Total energy = -2751.436585 14765 1-e energy = -3827.731820 14766 2-e energy = 1076.295235 14767 HOMO = -0.525439 14768 LUMO = 0.441898 14769 14770 Time after variat. SCF: 27.2 14771 Time prior to 1st pass: 27.2 14772 14773 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 14774 Record size in doubles = 12289 No. of grid_pts per rec = 3070 14775 Max. records in memory = 7 Max. recs in file = 253312716 14776 14777 14778 Memory utilization after 1st SCF pass: 14779 Heap Space remaining (MW): 13.02 13016800 14780 Stack Space remaining (MW): 13.11 13106953 14781 14782 convergence iter energy DeltaE RMS-Dens Diis-err time 14783 ---------------- ----- ----------------- --------- --------- --------- ------ 14784 d= 0,ls=0.0,diis 1 -2754.7211362309 -2.75D+03 4.52D-03 7.02D-03 27.3 14785 d= 0,ls=0.0,diis 2 -2754.7220643301 -9.28D-04 6.61D-04 4.61D-04 27.4 14786 d= 0,ls=0.0,diis 3 -2754.7220984794 -3.41D-05 7.52D-05 2.37D-06 27.5 14787 d= 0,ls=0.0,diis 4 -2754.7220986751 -1.96D-07 4.09D-06 8.53D-09 27.6 14788 14789 14790 Total DFT energy = -2754.722098675108 14791 One electron energy = -3828.872656870625 14792 Coulomb energy = 1171.086147177462 14793 Exchange-Corr. energy = -96.935588981946 14794 Nuclear repulsion energy = 0.000000000000 14795 14796 Numeric. integr. density = 35.999999988100 14797 14798 Total iterative time = 0.4s 14799 14800 14801 14802 DFT Final Molecular Orbital Analysis 14803 ------------------------------------ 14804 14805 Vector 8 Occ=2.000000D+00 E=-8.444353D+00 14806 MO Center= 7.8D-16, -2.0D-16, 3.0D-16, r^2= 9.7D-02 14807 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14808 ----- ------------ --------------- ----- ------------ --------------- 14809 9 0.993658 1 Kr px 6 -0.410354 1 Kr px 14810 10 -0.375520 1 Kr py 11 0.259862 1 Kr pz 14811 7 0.155080 1 Kr py 14812 14813 Vector 9 Occ=2.000000D+00 E=-8.444353D+00 14814 MO Center= 1.6D-16, 4.1D-16, 9.2D-16, r^2= 9.7D-02 14815 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14816 ----- ------------ --------------- ----- ------------ --------------- 14817 11 1.030295 1 Kr pz 8 -0.425485 1 Kr pz 14818 10 0.338116 1 Kr py 14819 14820 Vector 10 Occ=2.000000D+00 E=-3.919390D+00 14821 MO Center= -4.4D-17, -6.2D-17, -2.2D-16, r^2= 1.1D-01 14822 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14823 ----- ------------ --------------- ----- ------------ --------------- 14824 23 0.967853 1 Kr dzz 18 -0.545799 1 Kr dxx 14825 21 -0.422054 1 Kr dyy 22 -0.296141 1 Kr dyz 14826 20 0.210938 1 Kr dxz 14827 14828 Vector 11 Occ=2.000000D+00 E=-3.919390D+00 14829 MO Center= -1.7D-16, -2.1D-16, 3.4D-18, r^2= 1.1D-01 14830 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14831 ----- ------------ --------------- ----- ------------ --------------- 14832 21 0.848541 1 Kr dyy 18 -0.750357 1 Kr dxx 14833 22 -0.531919 1 Kr dyz 20 -0.319963 1 Kr dxz 14834 14835 Vector 12 Occ=2.000000D+00 E=-3.919390D+00 14836 MO Center= -1.4D-16, 4.8D-17, -2.0D-16, r^2= 1.1D-01 14837 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14838 ----- ------------ --------------- ----- ------------ --------------- 14839 20 1.658511 1 Kr dxz 22 -0.224237 1 Kr dyz 14840 19 -0.198197 1 Kr dxy 21 0.195864 1 Kr dyy 14841 23 -0.161136 1 Kr dzz 14842 14843 Vector 13 Occ=2.000000D+00 E=-3.919390D+00 14844 MO Center= -1.1D-16, -3.1D-16, -2.9D-16, r^2= 1.1D-01 14845 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14846 ----- ------------ --------------- ----- ------------ --------------- 14847 22 1.540155 1 Kr dyz 19 0.411573 1 Kr dxy 14848 18 -0.353740 1 Kr dxx 21 0.220339 1 Kr dyy 14849 20 0.216484 1 Kr dxz 14850 14851 Vector 14 Occ=2.000000D+00 E=-3.919390D+00 14852 MO Center= -3.3D-16, 1.1D-16, 9.2D-17, r^2= 1.1D-01 14853 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14854 ----- ------------ --------------- ----- ------------ --------------- 14855 19 1.657851 1 Kr dxy 22 -0.422246 1 Kr dyz 14856 20 0.163996 1 Kr dxz 14857 14858 Vector 15 Occ=2.000000D+00 E=-1.208415D+00 14859 MO Center= -2.5D-15, -2.0D-15, -2.0D-15, r^2= 8.4D-01 14860 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14861 ----- ------------ --------------- ----- ------------ --------------- 14862 4 0.650584 1 Kr s 3 0.472531 1 Kr s 14863 5 -0.439622 1 Kr s 2 0.165623 1 Kr s 14864 14865 Vector 16 Occ=2.000000D+00 E=-5.748783D-01 14866 MO Center= 5.8D-15, 8.2D-15, 6.1D-15, r^2= 1.2D+00 14867 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14868 ----- ------------ --------------- ----- ------------ --------------- 14869 13 0.629015 1 Kr py 12 0.467595 1 Kr px 14870 14 0.425572 1 Kr pz 10 0.289075 1 Kr py 14871 9 0.214891 1 Kr px 11 0.195579 1 Kr pz 14872 16 0.182539 1 Kr py 14873 14874 Vector 17 Occ=2.000000D+00 E=-5.748783D-01 14875 MO Center= 2.0D-15, -1.8D-15, 1.4D-15, r^2= 1.2D+00 14876 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14877 ----- ------------ --------------- ----- ------------ --------------- 14878 13 0.628955 1 Kr py 12 -0.524087 1 Kr px 14879 14 -0.353787 1 Kr pz 10 0.289047 1 Kr py 14880 9 -0.240853 1 Kr px 16 0.182522 1 Kr py 14881 11 -0.162589 1 Kr pz 15 -0.152089 1 Kr px 14882 14883 Vector 18 Occ=2.000000D+00 E=-5.748783D-01 14884 MO Center= -2.3D-15, -1.4D-15, -8.2D-17, r^2= 1.2D+00 14885 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14886 ----- ------------ --------------- ----- ------------ --------------- 14887 14 0.699385 1 Kr pz 12 -0.549641 1 Kr px 14888 11 0.321415 1 Kr pz 9 -0.252597 1 Kr px 14889 17 0.202960 1 Kr pz 15 -0.159505 1 Kr px 14890 14891 Vector 19 Occ=0.000000D+00 E= 4.056689D-01 14892 MO Center= -4.3D-15, -2.8D-13, 1.1D-14, r^2= 3.6D+00 14893 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14894 ----- ------------ --------------- ----- ------------ --------------- 14895 16 1.272538 1 Kr py 13 -1.097722 1 Kr py 14896 10 -0.356453 1 Kr py 14897 14898 Vector 20 Occ=0.000000D+00 E= 4.056689D-01 14899 MO Center= -3.2D-13, -5.4D-15, -2.7D-13, r^2= 3.6D+00 14900 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14901 ----- ------------ --------------- ----- ------------ --------------- 14902 15 0.983434 1 Kr px 12 -0.848334 1 Kr px 14903 17 0.809288 1 Kr pz 14 -0.698111 1 Kr pz 14904 9 -0.275471 1 Kr px 11 -0.226691 1 Kr pz 14905 14906 Vector 21 Occ=0.000000D+00 E= 4.056689D-01 14907 MO Center= 2.6D-14, -1.0D-15, -3.2D-14, r^2= 3.6D+00 14908 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14909 ----- ------------ --------------- ----- ------------ --------------- 14910 17 0.982249 1 Kr pz 14 -0.847312 1 Kr pz 14911 15 -0.809214 1 Kr px 12 0.698048 1 Kr px 14912 11 -0.275139 1 Kr pz 9 0.226670 1 Kr px 14913 14914 Vector 22 Occ=0.000000D+00 E= 4.140703D-01 14915 MO Center= 3.0D-13, 2.8D-13, 2.8D-13, r^2= 2.8D+00 14916 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14917 ----- ------------ --------------- ----- ------------ --------------- 14918 5 3.640423 1 Kr s 4 1.893057 1 Kr s 14919 24 -0.756296 1 Kr dxx 27 -0.756296 1 Kr dyy 14920 29 -0.756296 1 Kr dzz 3 -0.327280 1 Kr s 14921 2 0.187640 1 Kr s 14922 14923 Vector 23 Occ=0.000000D+00 E= 6.589810D-01 14924 MO Center= 6.3D-16, -1.4D-15, -1.2D-15, r^2= 1.2D+00 14925 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14926 ----- ------------ --------------- ----- ------------ --------------- 14927 27 0.902080 1 Kr dyy 24 -0.696024 1 Kr dxx 14928 28 0.646065 1 Kr dyz 29 -0.206056 1 Kr dzz 14929 21 -0.196035 1 Kr dyy 18 0.151256 1 Kr dxx 14930 14931 Vector 24 Occ=0.000000D+00 E= 6.589810D-01 14932 MO Center= 3.0D-16, 1.9D-16, 1.4D-15, r^2= 1.2D+00 14933 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14934 ----- ------------ --------------- ----- ------------ --------------- 14935 29 0.982119 1 Kr dzz 24 -0.710615 1 Kr dxx 14936 27 -0.271504 1 Kr dyy 23 -0.213429 1 Kr dzz 14937 28 -0.155857 1 Kr dyz 18 0.154427 1 Kr dxx 14938 14939 Vector 25 Occ=0.000000D+00 E= 6.589810D-01 14940 MO Center= -6.8D-16, 2.3D-16, -2.7D-16, r^2= 1.2D+00 14941 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14942 ----- ------------ --------------- ----- ------------ --------------- 14943 26 1.628936 1 Kr dxz 25 -0.539066 1 Kr dxy 14944 28 -0.387821 1 Kr dyz 20 -0.353991 1 Kr dxz 14945 14946 Vector 26 Occ=0.000000D+00 E= 6.589810D-01 14947 MO Center= -5.0D-16, -6.2D-16, -1.2D-16, r^2= 1.2D+00 14948 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14949 ----- ------------ --------------- ----- ------------ --------------- 14950 25 1.676849 1 Kr dxy 26 0.502029 1 Kr dxz 14951 19 -0.364404 1 Kr dxy 28 -0.223569 1 Kr dyz 14952 14953 Vector 27 Occ=0.000000D+00 E= 6.589810D-01 14954 MO Center= -5.8D-17, 1.0D-15, -5.6D-16, r^2= 1.2D+00 14955 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14956 ----- ------------ --------------- ----- ------------ --------------- 14957 28 1.573144 1 Kr dyz 26 0.444617 1 Kr dxz 14958 27 -0.381660 1 Kr dyy 22 -0.341867 1 Kr dyz 14959 24 0.220293 1 Kr dxx 29 0.161367 1 Kr dzz 14960 14961 Vector 28 Occ=0.000000D+00 E= 2.050117D+00 14962 MO Center= -3.3D-16, -3.3D-16, -3.0D-16, r^2= 1.7D+00 14963 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14964 ----- ------------ --------------- ----- ------------ --------------- 14965 5 3.950361 1 Kr s 24 -1.955484 1 Kr dxx 14966 27 -1.955484 1 Kr dyy 29 -1.955484 1 Kr dzz 14967 3 -0.925090 1 Kr s 4 -0.574250 1 Kr s 14968 2 -0.165518 1 Kr s 14969 14970 ----------------------- 14971 Performance information 14972 ----------------------- 14973 14974 Timer overhead = 3.00D-07 seconds/call 14975 14976 Nr. of calls CPU time (s) Wall time (s) GFlops 14977 --------------- ------------------- ------------------------------ ------------------- 14978Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 14979dft: 1-e 4 4 4 0.0 0.0 0.0 1.97E-4 1.98E-4 1.99E-4 4.97E-5 0.0 0.0 0.0 14980dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 14981dft: xc 4 4 4 0.41 0.41 0.41 0.41 0.41 0.41 0.10 0.0 0.0 0.0 14982dft:xcrho 28 40 48 1.10E-2 1.25E-2 1.40E-2 1.23E-2 1.26E-2 1.28E-2 2.67E-4 0.0 0.0 0.0 14983dft:tabcd 28 40 48 7.00E-3 9.00E-3 1.00E-2 8.69E-3 9.04E-3 9.48E-3 1.98E-4 0.0 0.0 0.0 14984dft:ebf 28 40 48 7.00E-3 9.25E-3 1.00E-2 8.44E-3 8.75E-3 9.07E-3 1.89E-4 0.0 0.0 0.0 14985dft:excf 28 40 48 7.00E-3 8.50E-3 1.10E-2 7.77E-3 8.12E-3 8.51E-3 1.77E-4 0.0 0.0 0.0 14986dft:diag 5 5 5 0.0 0.0 0.0 6.76E-4 6.77E-4 6.78E-4 1.36E-4 0.0 0.0 0.0 14987dft:vcoul 4 4 4 1.00E-3 1.00E-3 1.00E-3 3.89E-5 3.96E-5 4.08E-5 1.02E-5 0.0 0.0 0.0 14988dft:bld12 4 4 4 0.0 0.0 0.0 5.07E-4 5.08E-4 5.09E-4 1.27E-4 0.0 0.0 0.0 14989dft:diis 4 4 4 1.00E-3 1.00E-3 1.00E-3 1.71E-3 1.71E-3 1.71E-3 4.29E-4 0.0 0.0 0.0 14990dft:fockb 4 4 4 0.41 0.41 0.41 0.41 0.41 0.41 0.10 0.0 0.0 0.0 14991dft:dgemm 33 33 33 1.00E-3 1.00E-3 1.00E-3 1.30E-3 1.34E-3 1.35E-3 4.10E-5 0.0 0.0 0.0 14992dft:scfen 1 1 1 3.00E-3 3.25E-3 4.00E-3 4.52E-3 4.52E-3 4.52E-3 4.52E-3 0.0 0.0 0.0 14993dft:scf 1 1 1 0.54 0.55 0.55 0.55 0.55 0.55 0.55 0.0 0.0 0.0 14994dft:total 1 1 1 0.56 0.57 0.57 0.57 0.57 0.57 0.57 0.0 0.0 0.0 14995 14996 The average no. of pstat calls per process was 2.26D+02 14997 with a timing overhead of 6.78D-05s 14998 14999 15000 Task times cpu: 0.6s wall: 0.6s 15001 15002 15003 NWChem Input Module 15004 ------------------- 15005 15006 15007 15008 NWChem DFT Module 15009 ----------------- 15010 15011 15012 15013 15014 Summary of "ao basis" -> "ao basis" (cartesian) 15015 ------------------------------------------------------------------------------ 15016 Tag Description Shells Functions and Types 15017 ---------------- ------------------------------ ------ --------------------- 15018 Kr user specified 11 29 5s4p2d 15019 15020 15021 Caching 1-el integrals 15022 15023 General Information 15024 ------------------- 15025 SCF calculation type: DFT 15026 Wavefunction type: closed shell. 15027 No. of atoms : 1 15028 No. of electrons : 36 15029 Alpha electrons : 18 15030 Beta electrons : 18 15031 Charge : 0 15032 Spin multiplicity: 1 15033 Use of symmetry is: off; symmetry adaption is: off 15034 Maximum number of iterations: 30 15035 AO basis - number of functions: 29 15036 number of shells: 11 15037 Convergence on energy requested: 1.00D-06 15038 Convergence on density requested: 1.00D-05 15039 Convergence on gradient requested: 5.00D-04 15040 15041 XC Information 15042 -------------- 15043 Slater Exchange Functional 1.000 local 15044 VWN V Correlation Functional 1.000 local 15045 15046 Grid Information 15047 ---------------- 15048 Grid used for XC integration: medium 15049 Radial quadrature: Mura-Knowles 15050 Angular quadrature: Lebedev. 15051 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 15052 --- ---------- --------- --------- --------- 15053 Kr 1.15 112 5.0 590 15054 Grid pruning is: on 15055 Number of quadrature shells: 112 15056 Spatial weights used: Erf1 15057 15058 Convergence Information 15059 ----------------------- 15060 Convergence aids based upon iterative change in 15061 total energy or number of iterations. 15062 Levelshifting, if invoked, occurs when the 15063 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 15064 DIIS, if invoked, will attempt to extrapolate 15065 using up to (NFOCK): 10 stored Fock matrices. 15066 15067 Damping( 0%) Levelshifting(0.5) DIIS 15068 --------------- ------------------- --------------- 15069 dE on: start ASAP start 15070 dE off: 2 iters 30 iters 30 iters 15071 15072 15073 Screening Tolerance Information 15074 ------------------------------- 15075 Density screening/tol_rho: 1.00D-10 15076 AO Gaussian exp screening on grid/accAOfunc: 14 15077 CD Gaussian exp screening on grid/accCDfunc: 20 15078 XC Gaussian exp screening on grid/accXCfunc: 20 15079 Schwarz screening/accCoul: 1.00D-08 15080 15081 ================================== 15082 === Current Density Functional === 15083 ================================== 15084 15085 1.00000000 Hartree-Fock Exchange 15086 1.00000000 PW91 LDA Correlation (JP Perdew, Y Wang, Phys.Rev.B 45, 13244 (1992) doi:10.1103/PhysRevB.45.13244) 15087 15088 Superposition of Atomic Density Guess 15089 ------------------------------------- 15090 15091 Sum of atomic energies: -2751.43658543 15092 15093 Non-variational initial energy 15094 ------------------------------ 15095 15096 Total energy = -2751.436585 15097 1-e energy = -3827.731820 15098 2-e energy = 1076.295235 15099 HOMO = -0.525439 15100 LUMO = 0.441898 15101 15102 Time after variat. SCF: 27.8 15103 Time prior to 1st pass: 27.8 15104 15105 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 15106 Record size in doubles = 12289 No. of grid_pts per rec = 3070 15107 Max. records in memory = 7 Max. recs in file = 253312716 15108 15109 15110 Memory utilization after 1st SCF pass: 15111 Heap Space remaining (MW): 13.02 13016800 15112 Stack Space remaining (MW): 13.11 13106953 15113 15114 convergence iter energy DeltaE RMS-Dens Diis-err time 15115 ---------------- ----- ----------------- --------- --------- --------- ------ 15116 d= 0,ls=0.0,diis 1 -2754.7064965680 -2.75D+03 4.47D-03 6.90D-03 27.9 15117 d= 0,ls=0.0,diis 2 -2754.7074040677 -9.07D-04 6.55D-04 4.52D-04 28.0 15118 d= 0,ls=0.0,diis 3 -2754.7074375446 -3.35D-05 7.42D-05 2.30D-06 28.1 15119 d= 0,ls=0.0,diis 4 -2754.7074377350 -1.90D-07 4.04D-06 8.35D-09 28.2 15120 15121 15122 Total DFT energy = -2754.707437735048 15123 One electron energy = -3828.861574387490 15124 Coulomb energy = 1171.074612917855 15125 Exchange-Corr. energy = -96.920476265413 15126 Nuclear repulsion energy = 0.000000000000 15127 15128 Numeric. integr. density = 35.999999988085 15129 15130 Total iterative time = 0.4s 15131 15132 15133 15134 DFT Final Molecular Orbital Analysis 15135 ------------------------------------ 15136 15137 Vector 8 Occ=2.000000D+00 E=-8.444168D+00 15138 MO Center= 1.5D-15, 6.2D-16, 6.0D-16, r^2= 9.7D-02 15139 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15140 ----- ------------ --------------- ----- ------------ --------------- 15141 9 0.920054 1 Kr px 11 0.438637 1 Kr pz 15142 10 0.396231 1 Kr py 6 -0.379957 1 Kr px 15143 8 -0.181145 1 Kr pz 7 -0.163633 1 Kr py 15144 15145 Vector 9 Occ=2.000000D+00 E=-8.444168D+00 15146 MO Center= 2.5D-16, 3.5D-16, 1.2D-16, r^2= 9.7D-02 15147 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15148 ----- ------------ --------------- ----- ------------ --------------- 15149 10 0.912508 1 Kr py 11 -0.592465 1 Kr pz 15150 7 -0.376841 1 Kr py 8 0.244672 1 Kr pz 15151 15152 Vector 10 Occ=2.000000D+00 E=-3.919210D+00 15153 MO Center= -1.9D-16, -2.2D-17, -1.7D-16, r^2= 1.1D-01 15154 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15155 ----- ------------ --------------- ----- ------------ --------------- 15156 20 1.586980 1 Kr dxz 18 -0.355678 1 Kr dxx 15157 23 0.235148 1 Kr dzz 19 0.232145 1 Kr dxy 15158 15159 Vector 11 Occ=2.000000D+00 E=-3.919210D+00 15160 MO Center= -7.7D-17, -6.5D-17, -2.9D-16, r^2= 1.1D-01 15161 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15162 ----- ------------ --------------- ----- ------------ --------------- 15163 23 0.941303 1 Kr dzz 18 -0.566880 1 Kr dxx 15164 20 -0.489458 1 Kr dxz 21 -0.374423 1 Kr dyy 15165 15166 Vector 12 Occ=2.000000D+00 E=-3.919210D+00 15167 MO Center= -1.7D-16, -1.5D-16, -5.1D-17, r^2= 1.1D-01 15168 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15169 ----- ------------ --------------- ----- ------------ --------------- 15170 19 1.569208 1 Kr dxy 22 0.639617 1 Kr dyz 15171 20 -0.160192 1 Kr dxz 18 0.155150 1 Kr dxx 15172 15173 Vector 13 Occ=2.000000D+00 E=-3.919210D+00 15174 MO Center= -2.8D-16, -5.4D-17, -1.1D-16, r^2= 1.1D-01 15175 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15176 ----- ------------ --------------- ----- ------------ --------------- 15177 21 0.908477 1 Kr dyy 18 -0.711877 1 Kr dxx 15178 20 -0.428153 1 Kr dxz 19 0.212600 1 Kr dxy 15179 23 -0.196599 1 Kr dzz 15180 15181 Vector 14 Occ=2.000000D+00 E=-3.919210D+00 15182 MO Center= 2.2D-17, -1.7D-16, -8.5D-17, r^2= 1.1D-01 15183 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15184 ----- ------------ --------------- ----- ------------ --------------- 15185 22 1.592712 1 Kr dyz 19 -0.625456 1 Kr dxy 15186 15187 Vector 15 Occ=2.000000D+00 E=-1.208259D+00 15188 MO Center= -3.2D-15, -1.1D-15, -1.6D-15, r^2= 8.4D-01 15189 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15190 ----- ------------ --------------- ----- ------------ --------------- 15191 4 0.650465 1 Kr s 3 0.472541 1 Kr s 15192 5 -0.439809 1 Kr s 2 0.165611 1 Kr s 15193 15194 Vector 16 Occ=2.000000D+00 E=-5.747628D-01 15195 MO Center= -5.7D-16, -1.1D-16, 2.1D-15, r^2= 1.2D+00 15196 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15197 ----- ------------ --------------- ----- ------------ --------------- 15198 14 0.813598 1 Kr pz 11 0.373921 1 Kr pz 15199 13 -0.283245 1 Kr py 17 0.236293 1 Kr pz 15200 12 -0.230202 1 Kr px 15201 15202 Vector 17 Occ=2.000000D+00 E=-5.747628D-01 15203 MO Center= 5.2D-15, 7.8D-15, 4.7D-15, r^2= 1.2D+00 15204 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15205 ----- ------------ --------------- ----- ------------ --------------- 15206 13 0.668515 1 Kr py 12 0.464391 1 Kr px 15207 14 0.364132 1 Kr pz 10 0.307242 1 Kr py 15208 9 0.213429 1 Kr px 16 0.194156 1 Kr py 15209 11 0.167351 1 Kr pz 15210 15211 Vector 18 Occ=2.000000D+00 E=-5.747628D-01 15212 MO Center= 3.4D-15, -1.3D-15, -4.2D-16, r^2= 1.2D+00 15213 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15214 ----- ------------ --------------- ----- ------------ --------------- 15215 12 0.725611 1 Kr px 13 -0.517709 1 Kr py 15216 9 0.333483 1 Kr px 10 -0.237934 1 Kr py 15217 15 0.210739 1 Kr px 16 -0.150358 1 Kr py 15218 15219 Vector 19 Occ=0.000000D+00 E= 4.056584D-01 15220 MO Center= -2.5D-13, -1.6D-14, 1.1D-13, r^2= 3.6D+00 15221 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15222 ----- ------------ --------------- ----- ------------ --------------- 15223 15 1.171335 1 Kr px 12 -1.010554 1 Kr px 15224 17 -0.494365 1 Kr pz 14 0.426507 1 Kr pz 15225 9 -0.328162 1 Kr px 15226 15227 Vector 20 Occ=0.000000D+00 E= 4.056584D-01 15228 MO Center= -1.0D-13, 9.6D-14, -2.3D-13, r^2= 3.6D+00 15229 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15230 ----- ------------ --------------- ----- ------------ --------------- 15231 17 1.085440 1 Kr pz 14 -0.936450 1 Kr pz 15232 15 0.487813 1 Kr px 16 -0.454038 1 Kr py 15233 12 -0.420854 1 Kr px 13 0.391715 1 Kr py 15234 11 -0.304097 1 Kr pz 15235 15236 Vector 21 Occ=0.000000D+00 E= 4.056584D-01 15237 MO Center= -2.6D-14, -2.8D-13, -1.1D-13, r^2= 3.6D+00 15238 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15239 ----- ------------ --------------- ----- ------------ --------------- 15240 16 1.187548 1 Kr py 13 -1.024542 1 Kr py 15241 17 0.446895 1 Kr pz 14 -0.385553 1 Kr pz 15242 10 -0.332704 1 Kr py 15243 15244 Vector 22 Occ=0.000000D+00 E= 4.140349D-01 15245 MO Center= 3.8D-13, 2.0D-13, 2.3D-13, r^2= 2.8D+00 15246 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15247 ----- ------------ --------------- ----- ------------ --------------- 15248 5 3.640555 1 Kr s 4 1.893072 1 Kr s 15249 24 -0.756376 1 Kr dxx 27 -0.756376 1 Kr dyy 15250 29 -0.756376 1 Kr dzz 3 -0.327285 1 Kr s 15251 2 0.187643 1 Kr s 15252 15253 Vector 23 Occ=0.000000D+00 E= 6.590708D-01 15254 MO Center= -7.2D-17, -7.2D-16, -2.5D-16, r^2= 1.2D+00 15255 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15256 ----- ------------ --------------- ----- ------------ --------------- 15257 28 1.016608 1 Kr dyz 24 -0.702013 1 Kr dxx 15258 27 0.680833 1 Kr dyy 26 0.411998 1 Kr dxz 15259 22 -0.220924 1 Kr dyz 18 0.152558 1 Kr dxx 15260 15261 Vector 24 Occ=0.000000D+00 E= 6.590708D-01 15262 MO Center= -4.8D-16, -3.7D-16, -1.8D-18, r^2= 1.2D+00 15263 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15264 ----- ------------ --------------- ----- ------------ --------------- 15265 28 1.419110 1 Kr dyz 27 -0.556019 1 Kr dyy 15266 24 0.465323 1 Kr dxx 22 -0.308394 1 Kr dyz 15267 25 0.164975 1 Kr dxy 15268 15269 Vector 25 Occ=0.000000D+00 E= 6.590708D-01 15270 MO Center= 1.2D-16, -8.4D-17, -1.3D-15, r^2= 1.2D+00 15271 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15272 ----- ------------ --------------- ----- ------------ --------------- 15273 26 1.614794 1 Kr dxz 24 0.360952 1 Kr dxx 15274 20 -0.350919 1 Kr dxz 29 -0.340358 1 Kr dzz 15275 15276 Vector 26 Occ=0.000000D+00 E= 6.590708D-01 15277 MO Center= -3.3D-16, 1.7D-16, -3.0D-16, r^2= 1.2D+00 15278 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15279 ----- ------------ --------------- ----- ------------ --------------- 15280 29 0.955692 1 Kr dzz 26 0.575295 1 Kr dxz 15281 27 -0.514418 1 Kr dyy 24 -0.441274 1 Kr dxx 15282 23 -0.207686 1 Kr dzz 28 -0.193166 1 Kr dyz 15283 15284 Vector 27 Occ=0.000000D+00 E= 6.590708D-01 15285 MO Center= -3.0D-16, -4.0D-16, 1.9D-17, r^2= 1.2D+00 15286 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15287 ----- ------------ --------------- ----- ------------ --------------- 15288 25 1.755940 1 Kr dxy 19 -0.381592 1 Kr dxy 15289 15290 Vector 28 Occ=0.000000D+00 E= 2.050196D+00 15291 MO Center= -3.4D-16, -2.7D-16, -2.6D-16, r^2= 1.7D+00 15292 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15293 ----- ------------ --------------- ----- ------------ --------------- 15294 5 3.950223 1 Kr s 24 -1.955456 1 Kr dxx 15295 27 -1.955456 1 Kr dyy 29 -1.955456 1 Kr dzz 15296 3 -0.925058 1 Kr s 4 -0.574337 1 Kr s 15297 2 -0.165530 1 Kr s 15298 15299 ----------------------- 15300 Performance information 15301 ----------------------- 15302 15303 Timer overhead = 3.00D-07 seconds/call 15304 15305 Nr. of calls CPU time (s) Wall time (s) GFlops 15306 --------------- ------------------- ------------------------------ ------------------- 15307Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 15308dft: 1-e 4 4 4 0.0 0.0 0.0 2.00E-4 2.01E-4 2.01E-4 5.02E-5 0.0 0.0 0.0 15309dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 15310dft: xc 4 4 4 0.41 0.41 0.41 0.41 0.41 0.41 0.10 0.0 0.0 0.0 15311dft:xcrho 32 40 48 1.10E-2 1.22E-2 1.40E-2 1.20E-2 1.27E-2 1.32E-2 2.76E-4 0.0 0.0 0.0 15312dft:tabcd 32 40 48 6.00E-3 7.25E-3 1.00E-2 8.80E-3 9.57E-3 1.02E-2 2.13E-4 0.0 0.0 0.0 15313dft:ebf 32 40 48 9.00E-3 9.50E-3 1.00E-2 8.44E-3 8.76E-3 9.40E-3 1.96E-4 0.0 0.0 0.0 15314dft:excf 32 40 48 6.00E-3 7.50E-3 8.00E-3 6.25E-3 6.48E-3 6.85E-3 1.43E-4 0.0 0.0 0.0 15315dft:diag 5 5 5 0.0 2.50E-4 1.00E-3 6.83E-4 6.84E-4 6.85E-4 1.37E-4 0.0 0.0 0.0 15316dft:vcoul 4 4 4 0.0 0.0 0.0 3.03E-5 3.18E-5 3.34E-5 8.34E-6 0.0 0.0 0.0 15317dft:bld12 4 4 4 0.0 0.0 0.0 5.04E-4 5.05E-4 5.06E-4 1.27E-4 0.0 0.0 0.0 15318dft:diis 4 4 4 9.99E-4 1.00E-3 1.00E-3 1.71E-3 1.71E-3 1.71E-3 4.28E-4 0.0 0.0 0.0 15319dft:fockb 4 4 4 0.41 0.41 0.41 0.41 0.41 0.41 0.10 0.0 0.0 0.0 15320dft:dgemm 33 33 33 1.00E-3 1.00E-3 1.00E-3 1.30E-3 1.34E-3 1.35E-3 4.10E-5 0.0 0.0 0.0 15321dft:scfen 1 1 1 3.00E-3 4.00E-3 5.00E-3 4.47E-3 4.47E-3 4.47E-3 4.47E-3 0.0 0.0 0.0 15322dft:scf 1 1 1 0.54 0.54 0.55 0.55 0.55 0.55 0.55 0.0 0.0 0.0 15323dft:total 1 1 1 0.56 0.56 0.57 0.57 0.57 0.57 0.57 0.0 0.0 0.0 15324 15325 The average no. of pstat calls per process was 2.26D+02 15326 with a timing overhead of 6.78D-05s 15327 15328 15329 Task times cpu: 0.6s wall: 0.6s 15330 15331 15332 NWChem Input Module 15333 ------------------- 15334 15335 15336 15337 NWChem DFT Module 15338 ----------------- 15339 15340 15341 15342 15343 Summary of "ao basis" -> "ao basis" (cartesian) 15344 ------------------------------------------------------------------------------ 15345 Tag Description Shells Functions and Types 15346 ---------------- ------------------------------ ------ --------------------- 15347 Kr user specified 11 29 5s4p2d 15348 15349 15350 Caching 1-el integrals 15351 15352 General Information 15353 ------------------- 15354 SCF calculation type: DFT 15355 Wavefunction type: closed shell. 15356 No. of atoms : 1 15357 No. of electrons : 36 15358 Alpha electrons : 18 15359 Beta electrons : 18 15360 Charge : 0 15361 Spin multiplicity: 1 15362 Use of symmetry is: off; symmetry adaption is: off 15363 Maximum number of iterations: 30 15364 AO basis - number of functions: 29 15365 number of shells: 11 15366 Convergence on energy requested: 1.00D-06 15367 Convergence on density requested: 1.00D-05 15368 Convergence on gradient requested: 5.00D-04 15369 15370 XC Information 15371 -------------- 15372 Slater Exchange Functional 1.000 local 15373 VWN V Correlation Functional 1.000 local 15374 15375 Grid Information 15376 ---------------- 15377 Grid used for XC integration: medium 15378 Radial quadrature: Mura-Knowles 15379 Angular quadrature: Lebedev. 15380 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 15381 --- ---------- --------- --------- --------- 15382 Kr 1.15 112 5.0 590 15383 Grid pruning is: on 15384 Number of quadrature shells: 112 15385 Spatial weights used: Erf1 15386 15387 Convergence Information 15388 ----------------------- 15389 Convergence aids based upon iterative change in 15390 total energy or number of iterations. 15391 Levelshifting, if invoked, occurs when the 15392 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 15393 DIIS, if invoked, will attempt to extrapolate 15394 using up to (NFOCK): 10 stored Fock matrices. 15395 15396 Damping( 0%) Levelshifting(0.5) DIIS 15397 --------------- ------------------- --------------- 15398 dE on: start ASAP start 15399 dE off: 2 iters 30 iters 30 iters 15400 15401 15402 Screening Tolerance Information 15403 ------------------------------- 15404 Density screening/tol_rho: 1.00D-10 15405 AO Gaussian exp screening on grid/accAOfunc: 14 15406 CD Gaussian exp screening on grid/accCDfunc: 20 15407 XC Gaussian exp screening on grid/accXCfunc: 20 15408 Schwarz screening/accCoul: 1.00D-08 15409 15410 ================================== 15411 === Current Density Functional === 15412 ================================== 15413 15414 1.00000000 Hartree-Fock Exchange 15415 1.00000000 B97 Correlation (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) 15416 15417 Superposition of Atomic Density Guess 15418 ------------------------------------- 15419 15420 Sum of atomic energies: -2751.43658543 15421 15422 Non-variational initial energy 15423 ------------------------------ 15424 15425 Total energy = -2751.436585 15426 1-e energy = -3827.731820 15427 2-e energy = 1076.295235 15428 HOMO = -0.525439 15429 LUMO = 0.441898 15430 15431 Time after variat. SCF: 28.4 15432 Time prior to 1st pass: 28.4 15433 15434 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 15435 Record size in doubles = 12289 No. of grid_pts per rec = 3070 15436 Max. records in memory = 7 Max. recs in file = 253312716 15437 15438 15439 Memory utilization after 1st SCF pass: 15440 Heap Space remaining (MW): 13.02 13016800 15441 Stack Space remaining (MW): 13.11 13106953 15442 15443 convergence iter energy DeltaE RMS-Dens Diis-err time 15444 ---------------- ----- ----------------- --------- --------- --------- ------ 15445 d= 0,ls=0.0,diis 1 -2753.8704295291 -2.75D+03 3.99D-03 5.02D-03 28.5 15446 d= 0,ls=0.0,diis 2 -2753.8711489594 -7.19D-04 5.58D-04 3.46D-04 28.6 15447 d= 0,ls=0.0,diis 3 -2753.8711731518 -2.42D-05 6.87D-05 2.07D-06 28.8 15448 d= 0,ls=0.0,diis 4 -2753.8711733608 -2.09D-07 6.35D-06 2.03D-08 28.9 15449 15450 15451 Total DFT energy = -2753.871173360780 15452 One electron energy = -3828.730032910065 15453 Coulomb energy = 1170.936376135863 15454 Exchange-Corr. energy = -96.077516586579 15455 Nuclear repulsion energy = 0.000000000000 15456 15457 Numeric. integr. density = 35.999999987980 15458 15459 Total iterative time = 0.5s 15460 15461 15462 15463 DFT Final Molecular Orbital Analysis 15464 ------------------------------------ 15465 15466 Vector 8 Occ=2.000000D+00 E=-8.425846D+00 15467 MO Center= -3.9D-15, -3.9D-15, -4.3D-15, r^2= 9.7D-02 15468 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15469 ----- ------------ --------------- ----- ------------ --------------- 15470 10 0.713344 1 Kr py 9 0.659126 1 Kr px 15471 11 0.502231 1 Kr pz 7 -0.294651 1 Kr py 15472 6 -0.272256 1 Kr px 8 -0.207450 1 Kr pz 15473 15474 Vector 9 Occ=2.000000D+00 E=-8.425846D+00 15475 MO Center= -4.9D-15, -5.2D-15, -4.7D-15, r^2= 9.7D-02 15476 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15477 ----- ------------ --------------- ----- ------------ --------------- 15478 11 0.903934 1 Kr pz 10 -0.614732 1 Kr py 15479 8 -0.373376 1 Kr pz 7 0.253919 1 Kr py 15480 15481 Vector 10 Occ=2.000000D+00 E=-3.906129D+00 15482 MO Center= 2.3D-15, -1.5D-15, 4.0D-15, r^2= 1.1D-01 15483 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15484 ----- ------------ --------------- ----- ------------ --------------- 15485 20 1.015304 1 Kr dxz 22 -0.925874 1 Kr dyz 15486 23 0.552014 1 Kr dzz 18 -0.474842 1 Kr dxx 15487 15488 Vector 11 Occ=2.000000D+00 E=-3.906129D+00 15489 MO Center= -3.2D-16, 2.7D-15, 5.3D-15, r^2= 1.1D-01 15490 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15491 ----- ------------ --------------- ----- ------------ --------------- 15492 23 -0.821409 1 Kr dzz 20 0.774246 1 Kr dxz 15493 21 0.533818 1 Kr dyy 22 -0.525816 1 Kr dyz 15494 18 0.287591 1 Kr dxx 15495 15496 Vector 12 Occ=2.000000D+00 E=-3.906129D+00 15497 MO Center= 2.7D-15, 6.7D-15, 9.7D-16, r^2= 1.1D-01 15498 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15499 ----- ------------ --------------- ----- ------------ --------------- 15500 19 0.872517 1 Kr dxy 22 -0.755013 1 Kr dyz 15501 21 -0.648563 1 Kr dyy 18 0.623248 1 Kr dxx 15502 15503 Vector 13 Occ=2.000000D+00 E=-3.906129D+00 15504 MO Center= 6.4D-15, 2.6D-15, 1.9D-15, r^2= 1.1D-01 15505 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15506 ----- ------------ --------------- ----- ------------ --------------- 15507 20 1.035534 1 Kr dxz 22 0.832244 1 Kr dyz 15508 19 -0.520637 1 Kr dxy 21 -0.497683 1 Kr dyy 15509 18 0.467943 1 Kr dxx 15510 15511 Vector 14 Occ=2.000000D+00 E=-3.906129D+00 15512 MO Center= 6.0D-15, 6.5D-15, 4.9D-15, r^2= 1.1D-01 15513 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15514 ----- ------------ --------------- ----- ------------ --------------- 15515 19 1.384786 1 Kr dxy 22 0.758097 1 Kr dyz 15516 20 0.498122 1 Kr dxz 18 -0.273456 1 Kr dxx 15517 21 0.176439 1 Kr dyy 15518 15519 Vector 15 Occ=2.000000D+00 E=-1.198093D+00 15520 MO Center= 2.8D-14, 2.8D-14, 2.8D-14, r^2= 8.4D-01 15521 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15522 ----- ------------ --------------- ----- ------------ --------------- 15523 4 0.648801 1 Kr s 3 0.471393 1 Kr s 15524 5 -0.441733 1 Kr s 2 0.165733 1 Kr s 15525 15526 Vector 16 Occ=2.000000D+00 E=-5.654229D-01 15527 MO Center= -9.4D-14, -9.9D-14, -2.1D-13, r^2= 1.2D+00 15528 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15529 ----- ------------ --------------- ----- ------------ --------------- 15530 14 0.763965 1 Kr pz 11 0.351453 1 Kr pz 15531 13 0.334291 1 Kr py 12 0.312988 1 Kr px 15532 17 0.223141 1 Kr pz 10 0.153787 1 Kr py 15533 15534 Vector 17 Occ=2.000000D+00 E=-5.654229D-01 15535 MO Center= -8.8D-14, -5.5D-14, 3.6D-14, r^2= 1.2D+00 15536 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15537 ----- ------------ --------------- ----- ------------ --------------- 15538 12 0.677771 1 Kr px 14 -0.441070 1 Kr pz 15539 13 0.373412 1 Kr py 9 0.311801 1 Kr px 15540 11 -0.202909 1 Kr pz 15 0.197965 1 Kr px 15541 10 0.171784 1 Kr py 15542 15543 Vector 18 Occ=2.000000D+00 E=-5.654229D-01 15544 MO Center= -2.6D-15, -3.1D-14, -1.1D-14, r^2= 1.2D+00 15545 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15546 ----- ------------ --------------- ----- ------------ --------------- 15547 13 0.736320 1 Kr py 12 -0.485817 1 Kr px 15548 10 0.338735 1 Kr py 9 -0.223494 1 Kr px 15549 16 0.215066 1 Kr py 15550 15551 Vector 19 Occ=0.000000D+00 E= 4.168947D-01 15552 MO Center= 4.1D-12, 1.8D-12, 1.7D-11, r^2= 3.6D+00 15553 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15554 ----- ------------ --------------- ----- ------------ --------------- 15555 17 1.231199 1 Kr pz 14 -1.063200 1 Kr pz 15556 11 -0.345551 1 Kr pz 15 0.298025 1 Kr px 15557 12 -0.257359 1 Kr px 15558 15559 Vector 20 Occ=0.000000D+00 E= 4.168947D-01 15560 MO Center= 1.3D-12, 1.3D-11, -1.7D-12, r^2= 3.6D+00 15561 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15562 ----- ------------ --------------- ----- ------------ --------------- 15563 16 1.255972 1 Kr py 13 -1.084593 1 Kr py 15564 10 -0.352504 1 Kr py 17 -0.164700 1 Kr pz 15565 15566 Vector 21 Occ=0.000000D+00 E= 4.168947D-01 15567 MO Center= 8.0D-12, -1.1D-12, -1.8D-12, r^2= 3.6D+00 15568 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15569 ----- ------------ --------------- ----- ------------ --------------- 15570 15 1.231168 1 Kr px 12 -1.063173 1 Kr px 15571 9 -0.345542 1 Kr px 17 -0.280544 1 Kr pz 15572 14 0.242263 1 Kr pz 16 -0.164937 1 Kr py 15573 15574 Vector 22 Occ=0.000000D+00 E= 4.205106D-01 15575 MO Center= -1.3D-11, -1.3D-11, -1.3D-11, r^2= 2.8D+00 15576 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15577 ----- ------------ --------------- ----- ------------ --------------- 15578 5 3.644627 1 Kr s 4 1.893191 1 Kr s 15579 24 -0.758585 1 Kr dxx 27 -0.758585 1 Kr dyy 15580 29 -0.758585 1 Kr dzz 3 -0.328503 1 Kr s 15581 2 0.187774 1 Kr s 15582 15583 Vector 23 Occ=0.000000D+00 E= 6.680660D-01 15584 MO Center= 1.2D-14, -4.4D-15, 9.0D-15, r^2= 1.2D+00 15585 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15586 ----- ------------ --------------- ----- ------------ --------------- 15587 26 1.600665 1 Kr dxz 25 -0.527615 1 Kr dxy 15588 20 -0.348060 1 Kr dxz 29 -0.285682 1 Kr dzz 15589 24 0.220855 1 Kr dxx 15590 15591 Vector 24 Occ=0.000000D+00 E= 6.680660D-01 15592 MO Center= 7.2D-15, 4.5D-15, 1.2D-14, r^2= 1.2D+00 15593 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15594 ----- ------------ --------------- ----- ------------ --------------- 15595 28 1.264768 1 Kr dyz 29 -0.661812 1 Kr dzz 15596 24 0.444183 1 Kr dxx 25 0.334958 1 Kr dxy 15597 22 -0.275020 1 Kr dyz 27 0.217629 1 Kr dyy 15598 26 -0.199230 1 Kr dxz 15599 15600 Vector 25 Occ=0.000000D+00 E= 6.680660D-01 15601 MO Center= 1.2D-14, 1.5D-14, 1.9D-14, r^2= 1.2D+00 15602 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15603 ----- ------------ --------------- ----- ------------ --------------- 15604 28 1.071973 1 Kr dyz 24 -0.731183 1 Kr dxx 15605 29 0.547616 1 Kr dzz 26 0.471018 1 Kr dxz 15606 22 -0.233097 1 Kr dyz 27 0.183567 1 Kr dyy 15607 18 0.158994 1 Kr dxx 15608 15609 Vector 26 Occ=0.000000D+00 E= 6.680660D-01 15610 MO Center= 1.1D-14, 1.5D-14, 8.1D-15, r^2= 1.2D+00 15611 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15612 ----- ------------ --------------- ----- ------------ --------------- 15613 25 1.425521 1 Kr dxy 26 0.520418 1 Kr dxz 15614 27 -0.519618 1 Kr dyy 19 -0.309975 1 Kr dxy 15615 24 0.275191 1 Kr dxx 29 0.244427 1 Kr dzz 15616 15617 Vector 27 Occ=0.000000D+00 E= 6.680660D-01 15618 MO Center= 5.7D-15, 1.8D-14, -4.1D-16, r^2= 1.2D+00 15619 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15620 ----- ------------ --------------- ----- ------------ --------------- 15621 25 0.827476 1 Kr dxy 27 0.826851 1 Kr dyy 15622 28 -0.598323 1 Kr dyz 24 -0.427215 1 Kr dxx 15623 29 -0.399636 1 Kr dzz 19 -0.179932 1 Kr dxy 15624 21 -0.179796 1 Kr dyy 15625 15626 Vector 28 Occ=0.000000D+00 E= 2.062111D+00 15627 MO Center= 1.0D-15, 9.9D-16, 8.6D-16, r^2= 1.7D+00 15628 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15629 ----- ------------ --------------- ----- ------------ --------------- 15630 5 3.946317 1 Kr s 24 -1.954672 1 Kr dxx 15631 27 -1.954672 1 Kr dyy 29 -1.954672 1 Kr dzz 15632 3 -0.924345 1 Kr s 4 -0.577053 1 Kr s 15633 2 -0.166124 1 Kr s 15634 15635 ----------------------- 15636 Performance information 15637 ----------------------- 15638 15639 Timer overhead = 0.00D+00 seconds/call 15640 15641 Nr. of calls CPU time (s) Wall time (s) GFlops 15642 --------------- ------------------- ------------------------------ ------------------- 15643Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 15644dft: 1-e 4 4 4 0.0 0.0 0.0 1.95E-4 1.97E-4 1.99E-4 4.98E-5 0.0 0.0 0.0 15645dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 15646dft: xc 4 4 4 0.50 0.50 0.50 0.50 0.50 0.50 0.13 0.0 0.0 0.0 15647dft:xcrho 32 40 52 2.80E-2 3.25E-2 3.60E-2 3.14E-2 3.29E-2 3.53E-2 6.79E-4 0.0 0.0 0.0 15648dft:tabcd 32 40 52 4.30E-2 4.50E-2 4.70E-2 4.46E-2 4.55E-2 4.66E-2 8.97E-4 0.0 0.0 0.0 15649dft:ebf 32 40 52 2.80E-2 3.00E-2 3.40E-2 2.69E-2 2.89E-2 3.08E-2 5.92E-4 0.0 0.0 0.0 15650dft:excf 32 40 52 1.40E-2 1.60E-2 1.90E-2 1.57E-2 1.63E-2 1.71E-2 3.28E-4 0.0 0.0 0.0 15651dft:diag 5 5 5 0.0 0.0 0.0 6.72E-4 6.73E-4 6.74E-4 1.35E-4 0.0 0.0 0.0 15652dft:vcoul 4 4 4 0.0 0.0 0.0 3.10E-5 3.22E-5 3.41E-5 8.52E-6 0.0 0.0 0.0 15653dft:bld12 4 4 4 0.0 0.0 0.0 5.00E-4 5.02E-4 5.03E-4 1.26E-4 0.0 0.0 0.0 15654dft:diis 4 4 4 2.00E-3 2.00E-3 2.00E-3 1.71E-3 1.71E-3 1.72E-3 4.29E-4 0.0 0.0 0.0 15655dft:fockb 4 4 4 0.50 0.50 0.50 0.51 0.51 0.51 0.13 0.0 0.0 0.0 15656dft:dgemm 33 33 33 1.00E-3 1.00E-3 1.00E-3 1.28E-3 1.32E-3 1.34E-3 4.07E-5 0.0 0.0 0.0 15657dft:scfen 1 1 1 2.00E-3 2.75E-3 3.00E-3 4.58E-3 4.58E-3 4.58E-3 4.58E-3 0.0 0.0 0.0 15658dft:scf 1 1 1 0.63 0.64 0.64 0.64 0.64 0.64 0.64 0.0 0.0 0.0 15659dft:total 1 1 1 0.65 0.66 0.66 0.67 0.67 0.67 0.67 0.0 0.0 0.0 15660 15661 The average no. of pstat calls per process was 2.26D+02 15662 with a timing overhead of 0.00D+00s 15663 15664 15665 Task times cpu: 0.7s wall: 0.7s 15666 15667 15668 NWChem Input Module 15669 ------------------- 15670 15671 15672 15673 NWChem DFT Module 15674 ----------------- 15675 15676 15677 15678 15679 Summary of "ao basis" -> "ao basis" (cartesian) 15680 ------------------------------------------------------------------------------ 15681 Tag Description Shells Functions and Types 15682 ---------------- ------------------------------ ------ --------------------- 15683 Kr user specified 11 29 5s4p2d 15684 15685 15686 Caching 1-el integrals 15687 15688 General Information 15689 ------------------- 15690 SCF calculation type: DFT 15691 Wavefunction type: closed shell. 15692 No. of atoms : 1 15693 No. of electrons : 36 15694 Alpha electrons : 18 15695 Beta electrons : 18 15696 Charge : 0 15697 Spin multiplicity: 1 15698 Use of symmetry is: off; symmetry adaption is: off 15699 Maximum number of iterations: 30 15700 AO basis - number of functions: 29 15701 number of shells: 11 15702 Convergence on energy requested: 1.00D-06 15703 Convergence on density requested: 1.00D-05 15704 Convergence on gradient requested: 5.00D-04 15705 15706 XC Information 15707 -------------- 15708 Slater Exchange Functional 1.000 local 15709 VWN V Correlation Functional 1.000 local 15710 15711 Grid Information 15712 ---------------- 15713 Grid used for XC integration: medium 15714 Radial quadrature: Mura-Knowles 15715 Angular quadrature: Lebedev. 15716 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 15717 --- ---------- --------- --------- --------- 15718 Kr 1.15 112 5.0 590 15719 Grid pruning is: on 15720 Number of quadrature shells: 112 15721 Spatial weights used: Erf1 15722 15723 Convergence Information 15724 ----------------------- 15725 Convergence aids based upon iterative change in 15726 total energy or number of iterations. 15727 Levelshifting, if invoked, occurs when the 15728 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 15729 DIIS, if invoked, will attempt to extrapolate 15730 using up to (NFOCK): 10 stored Fock matrices. 15731 15732 Damping( 0%) Levelshifting(0.5) DIIS 15733 --------------- ------------------- --------------- 15734 dE on: start ASAP start 15735 dE off: 2 iters 30 iters 30 iters 15736 15737 15738 Screening Tolerance Information 15739 ------------------------------- 15740 Density screening/tol_rho: 1.00D-10 15741 AO Gaussian exp screening on grid/accAOfunc: 14 15742 CD Gaussian exp screening on grid/accCDfunc: 20 15743 XC Gaussian exp screening on grid/accXCfunc: 20 15744 Schwarz screening/accCoul: 1.00D-08 15745 15746 ================================== 15747 === Current Density Functional === 15748 ================================== 15749 15750 1.00000000 Hartree-Fock Exchange 15751 1.00000000 B97-1 Correlation (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) 15752 15753 Superposition of Atomic Density Guess 15754 ------------------------------------- 15755 15756 Sum of atomic energies: -2751.43658543 15757 15758 Non-variational initial energy 15759 ------------------------------ 15760 15761 Total energy = -2751.436585 15762 1-e energy = -3827.731820 15763 2-e energy = 1076.295235 15764 HOMO = -0.525439 15765 LUMO = 0.441898 15766 15767 Time after variat. SCF: 29.0 15768 Time prior to 1st pass: 29.0 15769 15770 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 15771 Record size in doubles = 12289 No. of grid_pts per rec = 3070 15772 Max. records in memory = 7 Max. recs in file = 253312716 15773 15774 15775 Memory utilization after 1st SCF pass: 15776 Heap Space remaining (MW): 13.02 13016800 15777 Stack Space remaining (MW): 13.11 13106953 15778 15779 convergence iter energy DeltaE RMS-Dens Diis-err time 15780 ---------------- ----- ----------------- --------- --------- --------- ------ 15781 d= 0,ls=0.0,diis 1 -2753.8193455164 -2.75D+03 4.04D-03 5.47D-03 29.2 15782 d= 0,ls=0.0,diis 2 -2753.8200838782 -7.38D-04 5.64D-04 3.51D-04 29.3 15783 d= 0,ls=0.0,diis 3 -2753.8201081599 -2.43D-05 6.66D-05 1.86D-06 29.4 15784 d= 0,ls=0.0,diis 4 -2753.8201083691 -2.09D-07 7.27D-06 2.77D-08 29.5 15785 15786 15787 Total DFT energy = -2753.820108369117 15788 One electron energy = -3828.738838506179 15789 Coulomb energy = 1170.945343989237 15790 Exchange-Corr. energy = -96.026613852174 15791 Nuclear repulsion energy = 0.000000000000 15792 15793 Numeric. integr. density = 35.999999988000 15794 15795 Total iterative time = 0.5s 15796 15797 15798 15799 DFT Final Molecular Orbital Analysis 15800 ------------------------------------ 15801 15802 Vector 8 Occ=2.000000D+00 E=-8.424738D+00 15803 MO Center= 1.2D-14, 1.3D-14, 1.6D-14, r^2= 9.7D-02 15804 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15805 ----- ------------ --------------- ----- ------------ --------------- 15806 11 0.709074 1 Kr pz 10 0.609221 1 Kr py 15807 9 0.567055 1 Kr px 8 -0.292896 1 Kr pz 15808 7 -0.251650 1 Kr py 6 -0.234233 1 Kr px 15809 15810 Vector 9 Occ=2.000000D+00 E=-8.424738D+00 15811 MO Center= -3.6D-15, -6.7D-15, -7.5D-15, r^2= 9.7D-02 15812 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15813 ----- ------------ --------------- ----- ------------ --------------- 15814 9 0.917486 1 Kr px 11 -0.558798 1 Kr pz 15815 6 -0.378985 1 Kr px 8 0.230822 1 Kr pz 15816 10 -0.203598 1 Kr py 15817 15818 Vector 10 Occ=2.000000D+00 E=-3.905930D+00 15819 MO Center= 3.5D-15, 7.8D-15, 2.9D-15, r^2= 1.1D-01 15820 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15821 ----- ------------ --------------- ----- ------------ --------------- 15822 19 1.346697 1 Kr dxy 20 0.763040 1 Kr dxz 15823 22 -0.603162 1 Kr dyz 23 -0.265087 1 Kr dzz 15824 15825 Vector 11 Occ=2.000000D+00 E=-3.905930D+00 15826 MO Center= 6.1D-15, 5.7D-15, 5.5D-15, r^2= 1.1D-01 15827 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15828 ----- ------------ --------------- ----- ------------ --------------- 15829 20 1.257585 1 Kr dxz 22 1.164619 1 Kr dyz 15830 19 -0.166945 1 Kr dxy 15831 15832 Vector 12 Occ=2.000000D+00 E=-3.905930D+00 15833 MO Center= 3.4D-15, 2.1D-16, 3.1D-15, r^2= 1.1D-01 15834 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15835 ----- ------------ --------------- ----- ------------ --------------- 15836 22 1.075569 1 Kr dyz 19 0.979313 1 Kr dxy 15837 20 -0.862028 1 Kr dxz 21 -0.169726 1 Kr dyy 15838 18 0.164987 1 Kr dxx 15839 15840 Vector 13 Occ=2.000000D+00 E=-3.905930D+00 15841 MO Center= 6.2D-15, 7.3D-15, 1.8D-15, r^2= 1.1D-01 15842 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15843 ----- ------------ --------------- ----- ------------ --------------- 15844 21 0.884793 1 Kr dyy 18 -0.798136 1 Kr dxx 15845 22 0.230733 1 Kr dyz 20 -0.209322 1 Kr dxz 15846 15847 Vector 14 Occ=2.000000D+00 E=-3.905930D+00 15848 MO Center= 1.4D-15, -2.4D-16, 7.4D-15, r^2= 1.1D-01 15849 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15850 ----- ------------ --------------- ----- ------------ --------------- 15851 23 0.954394 1 Kr dzz 18 -0.557621 1 Kr dxx 15852 21 -0.396772 1 Kr dyy 19 0.388992 1 Kr dxy 15853 22 -0.202161 1 Kr dyz 15854 15855 Vector 15 Occ=2.000000D+00 E=-1.197970D+00 15856 MO Center= 2.1D-14, 2.0D-14, 2.0D-14, r^2= 8.4D-01 15857 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15858 ----- ------------ --------------- ----- ------------ --------------- 15859 4 0.648781 1 Kr s 3 0.471346 1 Kr s 15860 5 -0.442029 1 Kr s 2 0.165780 1 Kr s 15861 15862 Vector 16 Occ=2.000000D+00 E=-5.653142D-01 15863 MO Center= 1.6D-14, -5.6D-14, -2.5D-14, r^2= 1.2D+00 15864 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15865 ----- ------------ --------------- ----- ------------ --------------- 15866 13 0.689567 1 Kr py 12 -0.543708 1 Kr px 15867 10 0.317239 1 Kr py 9 -0.250136 1 Kr px 15868 16 0.201200 1 Kr py 15 -0.158641 1 Kr px 15869 14 0.150224 1 Kr pz 15870 15871 Vector 17 Occ=2.000000D+00 E=-5.653142D-01 15872 MO Center= -2.1D-13, -1.4D-13, -1.6D-13, r^2= 1.2D+00 15873 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15874 ----- ------------ --------------- ----- ------------ --------------- 15875 12 0.639714 1 Kr px 14 0.472531 1 Kr pz 15876 13 0.401458 1 Kr py 9 0.294304 1 Kr px 15877 11 0.217390 1 Kr pz 15 0.186654 1 Kr px 15878 10 0.184693 1 Kr py 15879 15880 Vector 18 Occ=2.000000D+00 E=-5.653142D-01 15881 MO Center= -1.3D-14, -1.2D-14, -2.2D-14, r^2= 1.2D+00 15882 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15883 ----- ------------ --------------- ----- ------------ --------------- 15884 14 0.740159 1 Kr pz 13 -0.396254 1 Kr py 15885 11 0.340514 1 Kr pz 12 -0.298053 1 Kr px 15886 17 0.215961 1 Kr pz 10 -0.182299 1 Kr py 15887 15888 Vector 19 Occ=0.000000D+00 E= 4.178661D-01 15889 MO Center= 3.1D-11, 1.6D-11, 9.2D-12, r^2= 3.6D+00 15890 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15891 ----- ------------ --------------- ----- ------------ --------------- 15892 15 1.095799 1 Kr px 12 -0.946112 1 Kr px 15893 16 0.562530 1 Kr py 13 -0.485688 1 Kr py 15894 17 0.323389 1 Kr pz 9 -0.307505 1 Kr px 15895 14 -0.279214 1 Kr pz 10 -0.157858 1 Kr py 15896 15897 Vector 20 Occ=0.000000D+00 E= 4.178661D-01 15898 MO Center= -3.9D-12, 7.9D-12, -5.6D-13, r^2= 3.6D+00 15899 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15900 ----- ------------ --------------- ----- ------------ --------------- 15901 16 1.140214 1 Kr py 13 -0.984460 1 Kr py 15902 15 -0.561335 1 Kr px 12 0.484656 1 Kr px 15903 10 -0.319968 1 Kr py 9 0.157523 1 Kr px 15904 15905 Vector 21 Occ=0.000000D+00 E= 4.178661D-01 15906 MO Center= -3.8D-12, -8.5D-13, 1.4D-11, r^2= 3.6D+00 15907 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15908 ----- ------------ --------------- ----- ------------ --------------- 15909 17 1.229067 1 Kr pz 14 -1.061175 1 Kr pz 15910 11 -0.344902 1 Kr pz 15 -0.325458 1 Kr px 15911 12 0.281000 1 Kr px 15912 15913 Vector 22 Occ=0.000000D+00 E= 4.202989D-01 15914 MO Center= -2.3D-11, -2.3D-11, -2.3D-11, r^2= 2.8D+00 15915 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15916 ----- ------------ --------------- ----- ------------ --------------- 15917 5 3.644501 1 Kr s 4 1.893270 1 Kr s 15918 24 -0.758527 1 Kr dxx 27 -0.758527 1 Kr dyy 15919 29 -0.758527 1 Kr dzz 3 -0.328607 1 Kr s 15920 2 0.187819 1 Kr s 15921 15922 Vector 23 Occ=0.000000D+00 E= 6.682316D-01 15923 MO Center= 3.9D-15, 2.1D-14, 1.9D-15, r^2= 1.2D+00 15924 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15925 ----- ------------ --------------- ----- ------------ --------------- 15926 27 0.999135 1 Kr dyy 24 -0.522107 1 Kr dxx 15927 29 -0.477028 1 Kr dzz 26 0.221688 1 Kr dxz 15928 21 -0.217269 1 Kr dyy 28 -0.216952 1 Kr dyz 15929 25 0.154207 1 Kr dxy 15930 15931 Vector 24 Occ=0.000000D+00 E= 6.682316D-01 15932 MO Center= 2.1D-14, 9.6D-15, 1.7D-14, r^2= 1.2D+00 15933 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15934 ----- ------------ --------------- ----- ------------ --------------- 15935 24 0.812349 1 Kr dxx 29 -0.754420 1 Kr dzz 15936 25 0.585719 1 Kr dxy 26 0.529739 1 Kr dxz 15937 18 -0.176651 1 Kr dxx 28 -0.168277 1 Kr dyz 15938 23 0.164054 1 Kr dzz 15939 15940 Vector 25 Occ=0.000000D+00 E= 6.682316D-01 15941 MO Center= 6.9D-15, 2.1D-14, 2.0D-14, r^2= 1.2D+00 15942 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15943 ----- ------------ --------------- ----- ------------ --------------- 15944 28 1.696352 1 Kr dyz 26 0.372401 1 Kr dxz 15945 22 -0.368884 1 Kr dyz 25 0.282250 1 Kr dxy 15946 15947 Vector 26 Occ=0.000000D+00 E= 6.682316D-01 15948 MO Center= 5.2D-15, 5.0D-15, 1.5D-14, r^2= 1.2D+00 15949 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15950 ----- ------------ --------------- ----- ------------ --------------- 15951 25 1.127625 1 Kr dxy 26 0.971036 1 Kr dxz 15952 29 0.491005 1 Kr dzz 28 -0.395909 1 Kr dyz 15953 24 -0.320317 1 Kr dxx 19 -0.245210 1 Kr dxy 15954 20 -0.211159 1 Kr dxz 27 -0.170688 1 Kr dyy 15955 15956 Vector 27 Occ=0.000000D+00 E= 6.682316D-01 15957 MO Center= 1.7D-14, -9.7D-16, 2.1D-15, r^2= 1.2D+00 15958 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15959 ----- ------------ --------------- ----- ------------ --------------- 15960 26 1.305939 1 Kr dxz 25 -1.182704 1 Kr dxy 15961 20 -0.283986 1 Kr dxz 19 0.257188 1 Kr dxy 15962 15963 Vector 28 Occ=0.000000D+00 E= 2.062660D+00 15964 MO Center= -5.4D-15, -5.4D-15, -5.4D-15, r^2= 1.7D+00 15965 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15966 ----- ------------ --------------- ----- ------------ --------------- 15967 5 3.946389 1 Kr s 24 -1.954696 1 Kr dxx 15968 27 -1.954696 1 Kr dyy 29 -1.954696 1 Kr dzz 15969 3 -0.924323 1 Kr s 4 -0.577012 1 Kr s 15970 2 -0.166155 1 Kr s 15971 15972 ----------------------- 15973 Performance information 15974 ----------------------- 15975 15976 Timer overhead = 3.00D-07 seconds/call 15977 15978 Nr. of calls CPU time (s) Wall time (s) GFlops 15979 --------------- ------------------- ------------------------------ ------------------- 15980Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 15981dft: 1-e 4 4 4 0.0 0.0 0.0 1.96E-4 1.97E-4 1.98E-4 4.96E-5 0.0 0.0 0.0 15982dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 15983dft: xc 4 4 4 0.50 0.50 0.50 0.51 0.51 0.51 0.13 0.0 0.0 0.0 15984dft:xcrho 36 40 44 3.10E-2 3.35E-2 3.70E-2 3.14E-2 3.30E-2 3.45E-2 7.83E-4 0.0 0.0 0.0 15985dft:tabcd 36 40 44 4.30E-2 4.65E-2 5.00E-2 4.53E-2 4.66E-2 4.89E-2 1.11E-3 0.0 0.0 0.0 15986dft:ebf 36 40 44 2.50E-2 2.85E-2 3.20E-2 2.76E-2 2.93E-2 3.06E-2 6.95E-4 0.0 0.0 0.0 15987dft:excf 36 40 44 1.30E-2 1.57E-2 1.90E-2 1.55E-2 1.63E-2 1.68E-2 3.83E-4 0.0 0.0 0.0 15988dft:diag 5 5 5 1.00E-3 1.00E-3 1.00E-3 6.83E-4 6.84E-4 6.86E-4 1.37E-4 0.0 0.0 0.0 15989dft:vcoul 4 4 4 0.0 0.0 0.0 3.00E-5 3.14E-5 3.22E-5 8.05E-6 0.0 0.0 0.0 15990dft:bld12 4 4 4 0.0 0.0 0.0 5.07E-4 5.07E-4 5.07E-4 1.27E-4 0.0 0.0 0.0 15991dft:diis 4 4 4 1.00E-3 1.00E-3 1.00E-3 1.71E-3 1.71E-3 1.71E-3 4.27E-4 0.0 0.0 0.0 15992dft:fockb 4 4 4 0.50 0.51 0.51 0.51 0.51 0.51 0.13 0.0 0.0 0.0 15993dft:dgemm 33 33 33 9.99E-4 1.00E-3 1.00E-3 1.29E-3 1.33E-3 1.35E-3 4.08E-5 0.0 0.0 0.0 15994dft:scfen 1 1 1 1.00E-3 2.50E-3 4.00E-3 4.60E-3 4.60E-3 4.60E-3 4.60E-3 0.0 0.0 0.0 15995dft:scf 1 1 1 0.64 0.64 0.64 0.65 0.65 0.65 0.65 0.0 0.0 0.0 15996dft:total 1 1 1 0.66 0.66 0.66 0.67 0.67 0.67 0.67 0.0 0.0 0.0 15997 15998 The average no. of pstat calls per process was 2.26D+02 15999 with a timing overhead of 6.78D-05s 16000 16001 16002 Task times cpu: 0.7s wall: 0.7s 16003 16004 16005 NWChem Input Module 16006 ------------------- 16007 16008 16009 16010 NWChem DFT Module 16011 ----------------- 16012 16013 16014 16015 16016 Summary of "ao basis" -> "ao basis" (cartesian) 16017 ------------------------------------------------------------------------------ 16018 Tag Description Shells Functions and Types 16019 ---------------- ------------------------------ ------ --------------------- 16020 Kr user specified 11 29 5s4p2d 16021 16022 16023 Caching 1-el integrals 16024 16025 General Information 16026 ------------------- 16027 SCF calculation type: DFT 16028 Wavefunction type: closed shell. 16029 No. of atoms : 1 16030 No. of electrons : 36 16031 Alpha electrons : 18 16032 Beta electrons : 18 16033 Charge : 0 16034 Spin multiplicity: 1 16035 Use of symmetry is: off; symmetry adaption is: off 16036 Maximum number of iterations: 30 16037 AO basis - number of functions: 29 16038 number of shells: 11 16039 Convergence on energy requested: 1.00D-06 16040 Convergence on density requested: 1.00D-05 16041 Convergence on gradient requested: 5.00D-04 16042 16043 XC Information 16044 -------------- 16045 Slater Exchange Functional 1.000 local 16046 VWN V Correlation Functional 1.000 local 16047 16048 Grid Information 16049 ---------------- 16050 Grid used for XC integration: medium 16051 Radial quadrature: Mura-Knowles 16052 Angular quadrature: Lebedev. 16053 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 16054 --- ---------- --------- --------- --------- 16055 Kr 1.15 112 5.0 590 16056 Grid pruning is: on 16057 Number of quadrature shells: 112 16058 Spatial weights used: Erf1 16059 16060 Convergence Information 16061 ----------------------- 16062 Convergence aids based upon iterative change in 16063 total energy or number of iterations. 16064 Levelshifting, if invoked, occurs when the 16065 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 16066 DIIS, if invoked, will attempt to extrapolate 16067 using up to (NFOCK): 10 stored Fock matrices. 16068 16069 Damping( 0%) Levelshifting(0.5) DIIS 16070 --------------- ------------------- --------------- 16071 dE on: start ASAP start 16072 dE off: 2 iters 30 iters 30 iters 16073 16074 16075 Screening Tolerance Information 16076 ------------------------------- 16077 Density screening/tol_rho: 1.00D-10 16078 AO Gaussian exp screening on grid/accAOfunc: 14 16079 CD Gaussian exp screening on grid/accCDfunc: 20 16080 XC Gaussian exp screening on grid/accXCfunc: 20 16081 Schwarz screening/accCoul: 1.00D-08 16082 16083 ================================== 16084 === Current Density Functional === 16085 ================================== 16086 16087 1.00000000 Hartree-Fock Exchange 16088 1.00000000 LYP Correlation (C Lee, W Yang, RG Parr, Phys.Rev.B 37, 785 (1988) doi:10.1103/PhysRevB.37.785) 16089 16090 Superposition of Atomic Density Guess 16091 ------------------------------------- 16092 16093 Sum of atomic energies: -2751.43658543 16094 16095 Non-variational initial energy 16096 ------------------------------ 16097 16098 Total energy = -2751.436585 16099 1-e energy = -3827.731820 16100 2-e energy = 1076.295235 16101 HOMO = -0.525439 16102 LUMO = 0.441898 16103 16104 Time after variat. SCF: 29.7 16105 Time prior to 1st pass: 29.7 16106 16107 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 16108 Record size in doubles = 12289 No. of grid_pts per rec = 3070 16109 Max. records in memory = 7 Max. recs in file = 253312716 16110 16111 16112 Memory utilization after 1st SCF pass: 16113 Heap Space remaining (MW): 13.02 13016800 16114 Stack Space remaining (MW): 13.11 13106953 16115 16116 convergence iter energy DeltaE RMS-Dens Diis-err time 16117 ---------------- ----- ----------------- --------- --------- --------- ------ 16118 d= 0,ls=0.0,diis 1 -2753.1886175012 -2.75D+03 2.53D-03 1.91D-03 29.8 16119 d= 0,ls=0.0,diis 2 -2753.1889089834 -2.91D-04 3.92D-04 1.47D-04 30.0 16120 d= 0,ls=0.0,diis 3 -2753.1889208781 -1.19D-05 3.54D-05 4.26D-07 30.1 16121 d= 0,ls=0.0,diis 4 -2753.1889209083 -3.02D-08 2.98D-06 1.43D-09 30.2 16122 16123 16124 Total DFT energy = -2753.188920908307 16125 One electron energy = -3828.395998301734 16126 Coulomb energy = 1170.587562227274 16127 Exchange-Corr. energy = -95.380484833847 16128 Nuclear repulsion energy = 0.000000000000 16129 16130 Numeric. integr. density = 35.999999987498 16131 16132 Total iterative time = 0.5s 16133 16134 16135 16136 DFT Final Molecular Orbital Analysis 16137 ------------------------------------ 16138 16139 Vector 8 Occ=2.000000D+00 E=-8.415249D+00 16140 MO Center= 2.4D-16, 1.5D-16, -1.0D-16, r^2= 9.7D-02 16141 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16142 ----- ------------ --------------- ----- ------------ --------------- 16143 11 1.009063 1 Kr pz 10 -0.420809 1 Kr py 16144 8 -0.416815 1 Kr pz 7 0.173824 1 Kr py 16145 16146 Vector 9 Occ=2.000000D+00 E=-8.415249D+00 16147 MO Center= 3.0D-17, 1.6D-16, 8.4D-17, r^2= 9.7D-02 16148 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16149 ----- ------------ --------------- ----- ------------ --------------- 16150 9 0.953824 1 Kr px 10 -0.493869 1 Kr py 16151 6 -0.393997 1 Kr px 7 0.204003 1 Kr py 16152 11 -0.203976 1 Kr pz 16153 16154 Vector 10 Occ=2.000000D+00 E=-3.891808D+00 16155 MO Center= -2.2D-16, 2.3D-17, -1.0D-16, r^2= 1.1D-01 16156 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16157 ----- ------------ --------------- ----- ------------ --------------- 16158 20 1.690500 1 Kr dxz 19 -0.202231 1 Kr dxy 16159 16160 Vector 11 Occ=2.000000D+00 E=-3.891808D+00 16161 MO Center= -2.5D-16, -4.7D-17, -6.3D-17, r^2= 1.1D-01 16162 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16163 ----- ------------ --------------- ----- ------------ --------------- 16164 18 0.882898 1 Kr dxx 19 0.603790 1 Kr dxy 16165 23 -0.587681 1 Kr dzz 20 0.307551 1 Kr dxz 16166 21 -0.295217 1 Kr dyy 22 0.295546 1 Kr dyz 16167 16168 Vector 12 Occ=2.000000D+00 E=-3.891808D+00 16169 MO Center= -2.7D-17, -8.1D-17, -2.1D-16, r^2= 1.1D-01 16170 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16171 ----- ------------ --------------- ----- ------------ --------------- 16172 22 1.148100 1 Kr dyz 23 0.645943 1 Kr dzz 16173 21 -0.541034 1 Kr dyy 19 0.457797 1 Kr dxy 16174 16175 Vector 13 Occ=2.000000D+00 E=-3.891808D+00 16176 MO Center= -1.8D-16, -1.8D-17, 1.3D-16, r^2= 1.1D-01 16177 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16178 ----- ------------ --------------- ----- ------------ --------------- 16179 19 1.390918 1 Kr dxy 22 -0.916269 1 Kr dyz 16180 23 0.243041 1 Kr dzz 18 -0.186999 1 Kr dxx 16181 16182 Vector 14 Occ=2.000000D+00 E=-3.891808D+00 16183 MO Center= -1.4D-16, -2.2D-16, -1.2D-16, r^2= 1.1D-01 16184 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16185 ----- ------------ --------------- ----- ------------ --------------- 16186 22 0.844414 1 Kr dyz 21 0.779174 1 Kr dyy 16187 19 0.648743 1 Kr dxy 23 -0.393262 1 Kr dzz 16188 18 -0.385912 1 Kr dxx 16189 16190 Vector 15 Occ=2.000000D+00 E=-1.189909D+00 16191 MO Center= 6.4D-16, -8.3D-16, -2.3D-15, r^2= 8.4D-01 16192 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16193 ----- ------------ --------------- ----- ------------ --------------- 16194 4 0.648413 1 Kr s 3 0.474621 1 Kr s 16195 5 -0.446793 1 Kr s 2 0.165618 1 Kr s 16196 16197 Vector 16 Occ=2.000000D+00 E=-5.568298D-01 16198 MO Center= -3.1D-16, 4.1D-16, 1.4D-16, r^2= 1.2D+00 16199 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16200 ----- ------------ --------------- ----- ------------ --------------- 16201 13 0.742958 1 Kr py 12 -0.366777 1 Kr px 16202 10 0.342454 1 Kr py 14 -0.314427 1 Kr pz 16203 16 0.222454 1 Kr py 9 -0.169059 1 Kr px 16204 16205 Vector 17 Occ=2.000000D+00 E=-5.568298D-01 16206 MO Center= -3.1D-15, -6.5D-17, 1.9D-15, r^2= 1.2D+00 16207 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16208 ----- ------------ --------------- ----- ------------ --------------- 16209 14 0.701150 1 Kr pz 12 -0.541195 1 Kr px 16210 11 0.323183 1 Kr pz 9 -0.249454 1 Kr px 16211 17 0.209936 1 Kr pz 15 -0.162043 1 Kr px 16212 16213 Vector 18 Occ=2.000000D+00 E=-5.568298D-01 16214 MO Center= 4.7D-15, 3.3D-15, 3.2D-15, r^2= 1.2D+00 16215 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16216 ----- ------------ --------------- ----- ------------ --------------- 16217 12 0.598297 1 Kr px 13 0.482199 1 Kr py 16218 14 0.441476 1 Kr pz 9 0.275775 1 Kr px 16219 10 0.222261 1 Kr py 11 0.203491 1 Kr pz 16220 15 0.179140 1 Kr px 16221 16222 Vector 19 Occ=0.000000D+00 E= 4.141313D-01 16223 MO Center= -7.6D-14, -1.2D-14, -4.9D-15, r^2= 3.6D+00 16224 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16225 ----- ------------ --------------- ----- ------------ --------------- 16226 15 1.254958 1 Kr px 12 -1.088203 1 Kr px 16227 9 -0.354293 1 Kr px 16 0.194017 1 Kr py 16228 13 -0.168236 1 Kr py 16229 16230 Vector 20 Occ=0.000000D+00 E= 4.141313D-01 16231 MO Center= 3.7D-14, -2.2D-13, -4.7D-14, r^2= 3.6D+00 16232 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16233 ----- ------------ --------------- ----- ------------ --------------- 16234 16 1.227596 1 Kr py 13 -1.064476 1 Kr py 16235 10 -0.346568 1 Kr py 17 0.263247 1 Kr pz 16236 14 -0.228267 1 Kr pz 15 -0.206560 1 Kr px 16237 12 0.179113 1 Kr px 16238 16239 Vector 21 Occ=0.000000D+00 E= 4.141313D-01 16240 MO Center= 6.3D-15, 4.6D-14, -2.1D-13, r^2= 3.6D+00 16241 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16242 ----- ------------ --------------- ----- ------------ --------------- 16243 17 1.242282 1 Kr pz 14 -1.077211 1 Kr pz 16244 11 -0.350714 1 Kr pz 16 -0.272623 1 Kr py 16245 13 0.236398 1 Kr py 16246 16247 Vector 22 Occ=0.000000D+00 E= 4.243622D-01 16248 MO Center= 3.0D-14, 1.8D-13, 2.6D-13, r^2= 2.8D+00 16249 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16250 ----- ------------ --------------- ----- ------------ --------------- 16251 5 3.650160 1 Kr s 4 1.892063 1 Kr s 16252 24 -0.761463 1 Kr dxx 27 -0.761463 1 Kr dyy 16253 29 -0.761463 1 Kr dzz 3 -0.327476 1 Kr s 16254 2 0.187331 1 Kr s 16255 16256 Vector 23 Occ=0.000000D+00 E= 6.777944D-01 16257 MO Center= -4.9D-16, 3.4D-16, 2.9D-16, r^2= 1.2D+00 16258 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16259 ----- ------------ --------------- ----- ------------ --------------- 16260 25 1.612417 1 Kr dxy 28 -0.402389 1 Kr dyz 16261 19 -0.351277 1 Kr dxy 26 -0.292106 1 Kr dxz 16262 29 -0.264216 1 Kr dzz 24 0.254805 1 Kr dxx 16263 16264 Vector 24 Occ=0.000000D+00 E= 6.777944D-01 16265 MO Center= 7.2D-16, -3.0D-16, 8.2D-16, r^2= 1.2D+00 16266 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16267 ----- ------------ --------------- ----- ------------ --------------- 16268 29 -0.850987 1 Kr dzz 24 0.826659 1 Kr dxx 16269 25 -0.511302 1 Kr dxy 23 0.185394 1 Kr dzz 16270 18 -0.180094 1 Kr dxx 28 0.178475 1 Kr dyz 16271 16272 Vector 25 Occ=0.000000D+00 E= 6.777944D-01 16273 MO Center= -1.1D-16, -2.1D-16, -2.9D-16, r^2= 1.2D+00 16274 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16275 ----- ------------ --------------- ----- ------------ --------------- 16276 28 1.672089 1 Kr dyz 25 0.476400 1 Kr dxy 16277 22 -0.364277 1 Kr dyz 26 0.293742 1 Kr dxz 16278 16279 Vector 26 Occ=0.000000D+00 E= 6.777944D-01 16280 MO Center= -4.6D-17, -8.4D-17, -1.2D-16, r^2= 1.2D+00 16281 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16282 ----- ------------ --------------- ----- ------------ --------------- 16283 27 1.010535 1 Kr dyy 24 -0.517562 1 Kr dxx 16284 29 -0.492973 1 Kr dzz 26 0.222389 1 Kr dxz 16285 21 -0.220153 1 Kr dyy 16286 16287 Vector 27 Occ=0.000000D+00 E= 6.777944D-01 16288 MO Center= -8.1D-16, 8.8D-17, -4.2D-16, r^2= 1.2D+00 16289 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16290 ----- ------------ --------------- ----- ------------ --------------- 16291 26 1.699555 1 Kr dxz 20 -0.370261 1 Kr dxz 16292 28 -0.354374 1 Kr dyz 25 0.163942 1 Kr dxy 16293 16294 Vector 28 Occ=0.000000D+00 E= 2.064989D+00 16295 MO Center= 2.1D-17, -4.6D-17, -6.7D-17, r^2= 1.7D+00 16296 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16297 ----- ------------ --------------- ----- ------------ --------------- 16298 5 3.940790 1 Kr s 24 -1.953576 1 Kr dxx 16299 27 -1.953576 1 Kr dyy 29 -1.953576 1 Kr dzz 16300 3 -0.924201 1 Kr s 4 -0.578677 1 Kr s 16301 2 -0.166098 1 Kr s 16302 16303 ----------------------- 16304 Performance information 16305 ----------------------- 16306 16307 Timer overhead = 2.00D-07 seconds/call 16308 16309 Nr. of calls CPU time (s) Wall time (s) GFlops 16310 --------------- ------------------- ------------------------------ ------------------- 16311Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 16312dft: 1-e 4 4 4 0.0 0.0 0.0 1.97E-4 1.98E-4 1.99E-4 4.98E-5 0.0 0.0 0.0 16313dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 16314dft: xc 4 4 4 0.49 0.49 0.50 0.50 0.50 0.50 0.13 0.0 0.0 0.0 16315dft:xcrho 36 40 48 3.50E-2 3.65E-2 3.80E-2 3.28E-2 3.44E-2 3.65E-2 7.61E-4 0.0 0.0 0.0 16316dft:tabcd 36 40 48 4.40E-2 4.55E-2 4.70E-2 4.65E-2 4.76E-2 4.91E-2 1.02E-3 0.0 0.0 0.0 16317dft:ebf 36 40 48 2.80E-2 2.95E-2 3.20E-2 2.77E-2 2.93E-2 3.10E-2 6.45E-4 0.0 0.0 0.0 16318dft:excf 36 40 48 5.00E-3 7.50E-3 1.10E-2 6.54E-3 6.98E-3 7.37E-3 1.54E-4 0.0 0.0 0.0 16319dft:diag 5 5 5 0.0 0.0 0.0 6.71E-4 6.72E-4 6.73E-4 1.35E-4 0.0 0.0 0.0 16320dft:vcoul 4 4 4 0.0 0.0 0.0 2.86E-5 3.12E-5 3.36E-5 8.40E-6 0.0 0.0 0.0 16321dft:bld12 4 4 4 2.00E-3 2.00E-3 2.00E-3 5.36E-4 5.36E-4 5.37E-4 1.34E-4 0.0 0.0 0.0 16322dft:diis 4 4 4 4.00E-3 4.00E-3 4.00E-3 1.75E-3 1.75E-3 1.75E-3 4.38E-4 0.0 0.0 0.0 16323dft:fockb 4 4 4 0.49 0.49 0.50 0.50 0.50 0.50 0.13 0.0 0.0 0.0 16324dft:dgemm 33 33 33 1.00E-3 1.00E-3 1.00E-3 1.30E-3 1.34E-3 1.35E-3 4.09E-5 0.0 0.0 0.0 16325dft:scfen 1 1 1 2.00E-3 3.00E-3 5.00E-3 4.51E-3 4.51E-3 4.51E-3 4.51E-3 0.0 0.0 0.0 16326dft:scf 1 1 1 0.63 0.63 0.64 0.64 0.64 0.64 0.64 0.0 0.0 0.0 16327dft:total 1 1 1 0.65 0.65 0.66 0.66 0.66 0.66 0.66 0.0 0.0 0.0 16328 16329 The average no. of pstat calls per process was 2.26D+02 16330 with a timing overhead of 4.52D-05s 16331 16332 16333 Task times cpu: 0.7s wall: 0.7s 16334 16335 16336 NWChem Input Module 16337 ------------------- 16338 16339 16340 16341 NWChem DFT Module 16342 ----------------- 16343 16344 16345 16346 16347 Summary of "ao basis" -> "ao basis" (cartesian) 16348 ------------------------------------------------------------------------------ 16349 Tag Description Shells Functions and Types 16350 ---------------- ------------------------------ ------ --------------------- 16351 Kr user specified 11 29 5s4p2d 16352 16353 16354 Caching 1-el integrals 16355 16356 General Information 16357 ------------------- 16358 SCF calculation type: DFT 16359 Wavefunction type: closed shell. 16360 No. of atoms : 1 16361 No. of electrons : 36 16362 Alpha electrons : 18 16363 Beta electrons : 18 16364 Charge : 0 16365 Spin multiplicity: 1 16366 Use of symmetry is: off; symmetry adaption is: off 16367 Maximum number of iterations: 30 16368 AO basis - number of functions: 29 16369 number of shells: 11 16370 Convergence on energy requested: 1.00D-06 16371 Convergence on density requested: 1.00D-05 16372 Convergence on gradient requested: 5.00D-04 16373 16374 XC Information 16375 -------------- 16376 Slater Exchange Functional 1.000 local 16377 VWN V Correlation Functional 1.000 local 16378 16379 Grid Information 16380 ---------------- 16381 Grid used for XC integration: medium 16382 Radial quadrature: Mura-Knowles 16383 Angular quadrature: Lebedev. 16384 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 16385 --- ---------- --------- --------- --------- 16386 Kr 1.15 112 5.0 590 16387 Grid pruning is: on 16388 Number of quadrature shells: 112 16389 Spatial weights used: Erf1 16390 16391 Convergence Information 16392 ----------------------- 16393 Convergence aids based upon iterative change in 16394 total energy or number of iterations. 16395 Levelshifting, if invoked, occurs when the 16396 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 16397 DIIS, if invoked, will attempt to extrapolate 16398 using up to (NFOCK): 10 stored Fock matrices. 16399 16400 Damping( 0%) Levelshifting(0.5) DIIS 16401 --------------- ------------------- --------------- 16402 dE on: start ASAP start 16403 dE off: 2 iters 30 iters 30 iters 16404 16405 16406 Screening Tolerance Information 16407 ------------------------------- 16408 Density screening/tol_rho: 1.00D-10 16409 AO Gaussian exp screening on grid/accAOfunc: 14 16410 CD Gaussian exp screening on grid/accCDfunc: 20 16411 XC Gaussian exp screening on grid/accXCfunc: 20 16412 Schwarz screening/accCoul: 1.00D-08 16413 16414 ================================== 16415 === Current Density Functional === 16416 ================================== 16417 16418 1.00000000 Hartree-Fock Exchange 16419 1.00000000 Perdew81 Correlation (JP Perdew, A Zunger, Phys.Rev. B 23, 5048 (1981) doi:10.1103/PhysRevB.23.5048) 16420 16421 Superposition of Atomic Density Guess 16422 ------------------------------------- 16423 16424 Sum of atomic energies: -2751.43658543 16425 16426 Non-variational initial energy 16427 ------------------------------ 16428 16429 Total energy = -2751.436585 16430 1-e energy = -3827.731820 16431 2-e energy = 1076.295235 16432 HOMO = -0.525439 16433 LUMO = 0.441898 16434 16435 Time after variat. SCF: 30.4 16436 Time prior to 1st pass: 30.4 16437 16438 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 16439 Record size in doubles = 12289 No. of grid_pts per rec = 3070 16440 Max. records in memory = 7 Max. recs in file = 253312716 16441 16442 16443 Memory utilization after 1st SCF pass: 16444 Heap Space remaining (MW): 13.02 13016800 16445 Stack Space remaining (MW): 13.11 13106953 16446 16447 convergence iter energy DeltaE RMS-Dens Diis-err time 16448 ---------------- ----- ----------------- --------- --------- --------- ------ 16449 d= 0,ls=0.0,diis 1 -2754.7046650157 -2.75D+03 4.38D-03 6.78D-03 30.5 16450 d= 0,ls=0.0,diis 2 -2754.7055247432 -8.60D-04 6.45D-04 4.36D-04 30.6 16451 d= 0,ls=0.0,diis 3 -2754.7055571267 -3.24D-05 7.27D-05 2.18D-06 30.7 16452 d= 0,ls=0.0,diis 4 -2754.7055573109 -1.84D-07 4.01D-06 8.19D-09 30.8 16453 16454 16455 Total DFT energy = -2754.705557310909 16456 One electron energy = -3828.843067528359 16457 Coulomb energy = 1171.055446443511 16458 Exchange-Corr. energy = -96.917936226060 16459 Nuclear repulsion energy = 0.000000000000 16460 16461 Numeric. integr. density = 35.999999988057 16462 16463 Total iterative time = 0.4s 16464 16465 16466 16467 DFT Final Molecular Orbital Analysis 16468 ------------------------------------ 16469 16470 Vector 8 Occ=2.000000D+00 E=-8.444574D+00 16471 MO Center= 6.8D-16, 7.3D-16, 1.2D-15, r^2= 9.7D-02 16472 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16473 ----- ------------ --------------- ----- ------------ --------------- 16474 11 0.933792 1 Kr pz 10 0.458824 1 Kr py 16475 8 -0.385628 1 Kr pz 9 0.336802 1 Kr px 16476 7 -0.189481 1 Kr py 16477 16478 Vector 9 Occ=2.000000D+00 E=-8.444574D+00 16479 MO Center= 8.0D-16, 5.2D-16, -2.2D-16, r^2= 9.7D-02 16480 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16481 ----- ------------ --------------- ----- ------------ --------------- 16482 9 0.896141 1 Kr px 11 -0.505383 1 Kr pz 16483 6 -0.370079 1 Kr px 10 0.370731 1 Kr py 16484 8 0.208708 1 Kr pz 7 -0.153101 1 Kr py 16485 16486 Vector 10 Occ=2.000000D+00 E=-3.919611D+00 16487 MO Center= -4.3D-17, -1.6D-16, -1.8D-16, r^2= 1.1D-01 16488 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16489 ----- ------------ --------------- ----- ------------ --------------- 16490 23 0.977947 1 Kr dzz 21 -0.641887 1 Kr dyy 16491 18 -0.336060 1 Kr dxx 16492 16493 Vector 11 Occ=2.000000D+00 E=-3.919611D+00 16494 MO Center= -1.6D-16, -1.2D-16, -8.2D-18, r^2= 1.1D-01 16495 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16496 ----- ------------ --------------- ----- ------------ --------------- 16497 18 0.926556 1 Kr dxx 21 -0.744747 1 Kr dyy 16498 19 -0.264781 1 Kr dxy 23 -0.181810 1 Kr dzz 16499 16500 Vector 12 Occ=2.000000D+00 E=-3.919611D+00 16501 MO Center= -3.4D-16, -4.8D-17, -1.3D-16, r^2= 1.1D-01 16502 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16503 ----- ------------ --------------- ----- ------------ --------------- 16504 20 1.663487 1 Kr dxz 22 0.344386 1 Kr dyz 16505 19 -0.281745 1 Kr dxy 16506 16507 Vector 13 Occ=2.000000D+00 E=-3.919611D+00 16508 MO Center= -1.0D-17, -2.9D-17, -2.1D-16, r^2= 1.1D-01 16509 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16510 ----- ------------ --------------- ----- ------------ --------------- 16511 22 1.687224 1 Kr dyz 20 -0.328559 1 Kr dxz 16512 16513 Vector 14 Occ=2.000000D+00 E=-3.919611D+00 16514 MO Center= -2.4D-16, -1.3D-16, -2.1D-17, r^2= 1.1D-01 16515 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16516 ----- ------------ --------------- ----- ------------ --------------- 16517 19 1.673924 1 Kr dxy 20 0.287902 1 Kr dxz 16518 16519 Vector 15 Occ=2.000000D+00 E=-1.208237D+00 16520 MO Center= -7.3D-16, -3.0D-15, -1.8D-15, r^2= 8.4D-01 16521 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16522 ----- ------------ --------------- ----- ------------ --------------- 16523 4 0.650140 1 Kr s 3 0.472523 1 Kr s 16524 5 -0.440174 1 Kr s 2 0.165566 1 Kr s 16525 16526 Vector 16 Occ=2.000000D+00 E=-5.748568D-01 16527 MO Center= 1.9D-16, 1.1D-16, 8.1D-15, r^2= 1.2D+00 16528 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16529 ----- ------------ --------------- ----- ------------ --------------- 16530 14 0.854521 1 Kr pz 11 0.392746 1 Kr pz 16531 17 0.248536 1 Kr pz 13 0.220044 1 Kr py 16532 16533 Vector 17 Occ=2.000000D+00 E=-5.748568D-01 16534 MO Center= -5.7D-16, 1.3D-15, 4.3D-18, r^2= 1.2D+00 16535 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16536 ----- ------------ --------------- ----- ------------ --------------- 16537 13 -0.656229 1 Kr py 12 0.598020 1 Kr px 16538 10 -0.301609 1 Kr py 9 0.274856 1 Kr px 16539 16 -0.190863 1 Kr py 15 0.173933 1 Kr px 16540 16541 Vector 18 Occ=2.000000D+00 E=-5.748568D-01 16542 MO Center= 4.6D-15, 5.2D-15, 1.6D-15, r^2= 1.2D+00 16543 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16544 ----- ------------ --------------- ----- ------------ --------------- 16545 12 0.648843 1 Kr px 13 0.561825 1 Kr py 16546 9 0.298215 1 Kr px 10 0.258220 1 Kr py 16547 14 -0.240952 1 Kr pz 15 0.188715 1 Kr px 16548 16 0.163406 1 Kr py 16549 16550 Vector 19 Occ=0.000000D+00 E= 4.055324D-01 16551 MO Center= 2.0D-14, 3.2D-14, -2.2D-13, r^2= 3.6D+00 16552 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16553 ----- ------------ --------------- ----- ------------ --------------- 16554 17 1.256567 1 Kr pz 14 -1.084345 1 Kr pz 16555 11 -0.352140 1 Kr pz 16 -0.176465 1 Kr py 16556 13 0.152279 1 Kr py 16557 16558 Vector 20 Occ=0.000000D+00 E= 4.055324D-01 16559 MO Center= -1.3D-13, 3.1D-14, -7.9D-15, r^2= 3.6D+00 16560 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16561 ----- ------------ --------------- ----- ------------ --------------- 16562 15 1.237604 1 Kr px 12 -1.067981 1 Kr px 16563 9 -0.346826 1 Kr px 16 -0.293260 1 Kr py 16564 13 0.253067 1 Kr py 16565 16566 Vector 21 Occ=0.000000D+00 E= 4.055324D-01 16567 MO Center= -1.0D-13, -4.5D-13, -7.1D-14, r^2= 3.6D+00 16568 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16569 ----- ------------ --------------- ----- ------------ --------------- 16570 16 1.226783 1 Kr py 13 -1.058643 1 Kr py 16571 10 -0.343793 1 Kr py 15 0.280065 1 Kr px 16572 12 -0.241680 1 Kr px 17 0.196735 1 Kr pz 16573 14 -0.169771 1 Kr pz 16574 16575 Vector 22 Occ=0.000000D+00 E= 4.137624D-01 16576 MO Center= 2.1D-13, 3.8D-13, 3.0D-13, r^2= 2.8D+00 16577 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16578 ----- ------------ --------------- ----- ------------ --------------- 16579 5 3.640526 1 Kr s 4 1.893175 1 Kr s 16580 24 -0.756397 1 Kr dxx 27 -0.756397 1 Kr dyy 16581 29 -0.756397 1 Kr dzz 3 -0.327258 1 Kr s 16582 2 0.187668 1 Kr s 16583 16584 Vector 23 Occ=0.000000D+00 E= 6.588467D-01 16585 MO Center= -1.0D-15, 5.0D-17, -6.2D-16, r^2= 1.2D+00 16586 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16587 ----- ------------ --------------- ----- ------------ --------------- 16588 24 0.926991 1 Kr dxx 26 0.706161 1 Kr dxz 16589 29 -0.561723 1 Kr dzz 27 -0.365268 1 Kr dyy 16590 18 -0.201427 1 Kr dxx 20 -0.153442 1 Kr dxz 16591 16592 Vector 24 Occ=0.000000D+00 E= 6.588467D-01 16593 MO Center= 1.5D-15, 2.1D-16, -2.3D-15, r^2= 1.2D+00 16594 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16595 ----- ------------ --------------- ----- ------------ --------------- 16596 28 1.099724 1 Kr dyz 26 1.065991 1 Kr dxz 16597 27 0.479508 1 Kr dyy 24 -0.304517 1 Kr dxx 16598 25 0.254112 1 Kr dxy 22 -0.238960 1 Kr dyz 16599 20 -0.231630 1 Kr dxz 29 -0.174991 1 Kr dzz 16600 16601 Vector 25 Occ=0.000000D+00 E= 6.588467D-01 16602 MO Center= -8.4D-17, 2.0D-16, -6.4D-16, r^2= 1.2D+00 16603 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16604 ----- ------------ --------------- ----- ------------ --------------- 16605 28 -0.863306 1 Kr dyz 27 0.807878 1 Kr dyy 16606 29 -0.714171 1 Kr dzz 22 0.187588 1 Kr dyz 16607 21 -0.175545 1 Kr dyy 23 0.155183 1 Kr dzz 16608 16609 Vector 26 Occ=0.000000D+00 E= 6.588467D-01 16610 MO Center= -1.1D-15, -2.2D-16, 2.1D-16, r^2= 1.2D+00 16611 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16612 ----- ------------ --------------- ----- ------------ --------------- 16613 25 1.734493 1 Kr dxy 19 -0.376889 1 Kr dxy 16614 28 -0.321249 1 Kr dyz 16615 16616 Vector 27 Occ=0.000000D+00 E= 6.588467D-01 16617 MO Center= -9.0D-17, 2.0D-16, -4.2D-16, r^2= 1.2D+00 16618 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16619 ----- ------------ --------------- ----- ------------ --------------- 16620 26 1.213119 1 Kr dxz 28 -1.028792 1 Kr dyz 16621 29 0.427441 1 Kr dzz 24 -0.277818 1 Kr dxx 16622 20 -0.263600 1 Kr dxz 22 0.223547 1 Kr dyz 16623 16624 Vector 28 Occ=0.000000D+00 E= 2.050022D+00 16625 MO Center= -2.9D-16, -3.7D-16, -3.1D-16, r^2= 1.7D+00 16626 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16627 ----- ------------ --------------- ----- ------------ --------------- 16628 5 3.950213 1 Kr s 24 -1.955453 1 Kr dxx 16629 27 -1.955453 1 Kr dyy 29 -1.955453 1 Kr dzz 16630 3 -0.925013 1 Kr s 4 -0.574406 1 Kr s 16631 2 -0.165542 1 Kr s 16632 16633 ----------------------- 16634 Performance information 16635 ----------------------- 16636 16637 Timer overhead = 5.00D-07 seconds/call 16638 16639 Nr. of calls CPU time (s) Wall time (s) GFlops 16640 --------------- ------------------- ------------------------------ ------------------- 16641Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 16642dft: 1-e 4 4 4 0.0 7.50E-4 1.00E-3 2.07E-4 2.08E-4 2.09E-4 5.23E-5 0.0 0.0 0.0 16643dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 16644dft: xc 4 4 4 0.40 0.41 0.41 0.41 0.41 0.41 0.10 0.0 0.0 0.0 16645dft:xcrho 32 40 48 1.00E-2 1.10E-2 1.20E-2 1.23E-2 1.26E-2 1.29E-2 2.69E-4 0.0 0.0 0.0 16646dft:tabcd 32 40 48 7.00E-3 9.25E-3 1.20E-2 8.67E-3 9.19E-3 9.64E-3 2.01E-4 0.0 0.0 0.0 16647dft:ebf 32 40 48 5.00E-3 7.25E-3 9.00E-3 8.46E-3 8.82E-3 9.17E-3 1.91E-4 0.0 0.0 0.0 16648dft:excf 32 40 48 3.00E-3 5.75E-3 8.00E-3 4.71E-3 4.95E-3 5.33E-3 1.11E-4 0.0 0.0 0.0 16649dft:diag 5 5 5 1.00E-3 1.75E-3 2.00E-3 6.95E-4 6.95E-4 6.95E-4 1.39E-4 0.0 0.0 0.0 16650dft:vcoul 4 4 4 0.0 0.0 0.0 3.00E-5 3.22E-5 3.34E-5 8.34E-6 0.0 0.0 0.0 16651dft:bld12 4 4 4 0.0 0.0 0.0 5.04E-4 5.05E-4 5.07E-4 1.27E-4 0.0 0.0 0.0 16652dft:diis 4 4 4 1.00E-3 1.00E-3 1.00E-3 1.71E-3 1.71E-3 1.71E-3 4.28E-4 0.0 0.0 0.0 16653dft:fockb 4 4 4 0.40 0.41 0.41 0.41 0.41 0.41 0.10 0.0 0.0 0.0 16654dft:dgemm 33 33 33 1.00E-3 1.75E-3 2.00E-3 1.30E-3 1.34E-3 1.35E-3 4.10E-5 0.0 0.0 0.0 16655dft:scfen 1 1 1 2.00E-3 2.75E-3 4.00E-3 4.47E-3 4.47E-3 4.47E-3 4.47E-3 0.0 0.0 0.0 16656dft:scf 1 1 1 0.54 0.54 0.54 0.55 0.55 0.55 0.55 0.0 0.0 0.0 16657dft:total 1 1 1 0.56 0.56 0.56 0.57 0.57 0.57 0.57 0.0 0.0 0.0 16658 16659 The average no. of pstat calls per process was 2.26D+02 16660 with a timing overhead of 1.13D-04s 16661 16662 16663 Task times cpu: 0.6s wall: 0.6s 16664 16665 16666 NWChem Input Module 16667 ------------------- 16668 16669 16670 16671 NWChem DFT Module 16672 ----------------- 16673 16674 16675 16676 16677 Summary of "ao basis" -> "ao basis" (cartesian) 16678 ------------------------------------------------------------------------------ 16679 Tag Description Shells Functions and Types 16680 ---------------- ------------------------------ ------ --------------------- 16681 Kr user specified 11 29 5s4p2d 16682 16683 16684 Caching 1-el integrals 16685 16686 General Information 16687 ------------------- 16688 SCF calculation type: DFT 16689 Wavefunction type: closed shell. 16690 No. of atoms : 1 16691 No. of electrons : 36 16692 Alpha electrons : 18 16693 Beta electrons : 18 16694 Charge : 0 16695 Spin multiplicity: 1 16696 Use of symmetry is: off; symmetry adaption is: off 16697 Maximum number of iterations: 30 16698 AO basis - number of functions: 29 16699 number of shells: 11 16700 Convergence on energy requested: 1.00D-06 16701 Convergence on density requested: 1.00D-05 16702 Convergence on gradient requested: 5.00D-04 16703 16704 XC Information 16705 -------------- 16706 Slater Exchange Functional 1.000 local 16707 VWN V Correlation Functional 1.000 local 16708 16709 Grid Information 16710 ---------------- 16711 Grid used for XC integration: medium 16712 Radial quadrature: Mura-Knowles 16713 Angular quadrature: Lebedev. 16714 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 16715 --- ---------- --------- --------- --------- 16716 Kr 1.15 112 5.0 590 16717 Grid pruning is: on 16718 Number of quadrature shells: 112 16719 Spatial weights used: Erf1 16720 16721 Convergence Information 16722 ----------------------- 16723 Convergence aids based upon iterative change in 16724 total energy or number of iterations. 16725 Levelshifting, if invoked, occurs when the 16726 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 16727 DIIS, if invoked, will attempt to extrapolate 16728 using up to (NFOCK): 10 stored Fock matrices. 16729 16730 Damping( 0%) Levelshifting(0.5) DIIS 16731 --------------- ------------------- --------------- 16732 dE on: start ASAP start 16733 dE off: 2 iters 30 iters 30 iters 16734 16735 16736 Screening Tolerance Information 16737 ------------------------------- 16738 Density screening/tol_rho: 1.00D-10 16739 AO Gaussian exp screening on grid/accAOfunc: 14 16740 CD Gaussian exp screening on grid/accCDfunc: 20 16741 XC Gaussian exp screening on grid/accXCfunc: 20 16742 Schwarz screening/accCoul: 1.00D-08 16743 16744 ================================== 16745 === Current Density Functional === 16746 ================================== 16747 16748 1.00000000 Hartree-Fock Exchange 16749 1.00000000 Perdew86 Correlation (JP Perdew, Phys.Rev. B 33, 8822 (1986) doi:10.1103/PhysRevB.33.8822) 16750 16751 Superposition of Atomic Density Guess 16752 ------------------------------------- 16753 16754 Sum of atomic energies: -2751.43658543 16755 16756 Non-variational initial energy 16757 ------------------------------ 16758 16759 Total energy = -2751.436585 16760 1-e energy = -3827.731820 16761 2-e energy = 1076.295235 16762 HOMO = -0.525439 16763 LUMO = 0.441898 16764 16765 Time after variat. SCF: 30.9 16766 Time prior to 1st pass: 30.9 16767 16768 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 16769 Record size in doubles = 12289 No. of grid_pts per rec = 3070 16770 Max. records in memory = 7 Max. recs in file = 253312716 16771 16772 16773 Memory utilization after 1st SCF pass: 16774 Heap Space remaining (MW): 13.02 13016800 16775 Stack Space remaining (MW): 13.11 13106953 16776 16777 convergence iter energy DeltaE RMS-Dens Diis-err time 16778 ---------------- ----- ----------------- --------- --------- --------- ------ 16779 d= 0,ls=0.0,diis 1 -2753.4448840640 -2.75D+03 3.71D-03 8.62D-03 31.1 16780 d= 0,ls=0.0,diis 2 -2753.4454852535 -6.01D-04 5.40D-04 2.82D-04 31.2 16781 d= 0,ls=0.0,diis 3 -2753.4455044060 -1.92D-05 7.70D-05 2.47D-06 31.3 16782 d= 0,ls=0.0,diis 4 -2753.4455047383 -3.32D-07 9.48D-06 5.70D-08 31.4 16783 16784 16785 Total DFT energy = -2753.445504738322 16786 One electron energy = -3828.627075000843 16787 Coulomb energy = 1170.830133131503 16788 Exchange-Corr. energy = -95.648562868981 16789 Nuclear repulsion energy = 0.000000000000 16790 16791 Numeric. integr. density = 35.999999987909 16792 16793 Total iterative time = 0.5s 16794 16795 16796 16797 DFT Final Molecular Orbital Analysis 16798 ------------------------------------ 16799 16800 Vector 8 Occ=2.000000D+00 E=-8.427957D+00 16801 MO Center= -1.1D-13, -8.2D-14, 4.3D-14, r^2= 9.7D-02 16802 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16803 ----- ------------ --------------- ----- ------------ --------------- 16804 9 0.836933 1 Kr px 10 0.663203 1 Kr py 16805 6 -0.345721 1 Kr px 7 -0.273956 1 Kr py 16806 11 -0.235397 1 Kr pz 16807 16808 Vector 9 Occ=2.000000D+00 E=-8.427957D+00 16809 MO Center= 9.3D-15, 1.2D-14, 1.0D-14, r^2= 9.7D-02 16810 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16811 ----- ------------ --------------- ----- ------------ --------------- 16812 10 0.829354 1 Kr py 9 -0.697848 1 Kr px 16813 7 -0.342590 1 Kr py 6 0.288267 1 Kr px 16814 16815 Vector 10 Occ=2.000000D+00 E=-3.901111D+00 16816 MO Center= -4.3D-15, -4.6D-15, -1.4D-14, r^2= 1.1D-01 16817 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16818 ----- ------------ --------------- ----- ------------ --------------- 16819 23 0.991883 1 Kr dzz 21 -0.512182 1 Kr dyy 16820 18 -0.479700 1 Kr dxx 16821 16822 Vector 11 Occ=2.000000D+00 E=-3.901111D+00 16823 MO Center= -8.0D-15, -1.0D-14, 1.2D-15, r^2= 1.1D-01 16824 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16825 ----- ------------ --------------- ----- ------------ --------------- 16826 18 0.808384 1 Kr dxx 21 -0.785469 1 Kr dyy 16827 20 -0.483501 1 Kr dxz 19 -0.441535 1 Kr dxy 16828 16829 Vector 12 Occ=2.000000D+00 E=-3.901111D+00 16830 MO Center= -1.3D-14, -1.2D-14, -1.2D-14, r^2= 1.1D-01 16831 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16832 ----- ------------ --------------- ----- ------------ --------------- 16833 22 1.292950 1 Kr dyz 20 0.895256 1 Kr dxz 16834 19 0.566705 1 Kr dxy 18 0.216145 1 Kr dxx 16835 21 -0.203295 1 Kr dyy 16836 16837 Vector 13 Occ=2.000000D+00 E=-3.901111D+00 16838 MO Center= -1.3D-15, -1.1D-14, -4.4D-15, r^2= 1.1D-01 16839 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16840 ----- ------------ --------------- ----- ------------ --------------- 16841 19 1.221734 1 Kr dxy 22 -1.011904 1 Kr dyz 16842 20 0.461583 1 Kr dxz 21 -0.262045 1 Kr dyy 16843 18 0.224748 1 Kr dxx 16844 16845 Vector 14 Occ=2.000000D+00 E=-3.901111D+00 16846 MO Center= -8.8D-15, 2.7D-15, -5.0D-15, r^2= 1.1D-01 16847 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16848 ----- ------------ --------------- ----- ------------ --------------- 16849 20 1.310549 1 Kr dxz 19 -0.974239 1 Kr dxy 16850 22 -0.524017 1 Kr dyz 16851 16852 Vector 15 Occ=2.000000D+00 E=-1.200012D+00 16853 MO Center= 2.4D-14, 2.3D-14, 2.3D-14, r^2= 8.4D-01 16854 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16855 ----- ------------ --------------- ----- ------------ --------------- 16856 4 0.646042 1 Kr s 3 0.472032 1 Kr s 16857 5 -0.439990 1 Kr s 2 0.164952 1 Kr s 16858 16859 Vector 16 Occ=2.000000D+00 E=-5.678818D-01 16860 MO Center= 2.5D-13, 8.7D-14, 2.4D-13, r^2= 1.2D+00 16861 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16862 ----- ------------ --------------- ----- ------------ --------------- 16863 12 0.625919 1 Kr px 14 0.604749 1 Kr pz 16864 9 0.287924 1 Kr px 11 0.278185 1 Kr pz 16865 13 0.186208 1 Kr py 15 0.183498 1 Kr px 16866 17 0.177291 1 Kr pz 16867 16868 Vector 17 Occ=2.000000D+00 E=-5.678818D-01 16869 MO Center= -4.1D-14, 1.1D-13, 5.6D-14, r^2= 1.2D+00 16870 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16871 ----- ------------ --------------- ----- ------------ --------------- 16872 13 0.686052 1 Kr py 12 -0.486111 1 Kr px 16873 10 0.315585 1 Kr py 14 0.291886 1 Kr pz 16874 9 -0.223612 1 Kr px 16 0.201126 1 Kr py 16875 16876 Vector 18 Occ=2.000000D+00 E=-5.678818D-01 16877 MO Center= 5.6D-14, 6.9D-14, -3.4D-14, r^2= 1.2D+00 16878 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16879 ----- ------------ --------------- ----- ------------ --------------- 16880 14 -0.584167 1 Kr pz 13 0.535563 1 Kr py 16881 12 0.405081 1 Kr px 11 -0.268718 1 Kr pz 16882 10 0.246360 1 Kr py 9 0.186338 1 Kr px 16883 17 -0.171257 1 Kr pz 16 0.157008 1 Kr py 16884 16885 Vector 19 Occ=0.000000D+00 E= 4.175011D-01 16886 MO Center= -2.0D-11, -2.5D-12, 7.1D-12, r^2= 3.6D+00 16887 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16888 ----- ------------ --------------- ----- ------------ --------------- 16889 15 1.188919 1 Kr px 12 -1.027318 1 Kr px 16890 17 -0.429706 1 Kr pz 14 0.371299 1 Kr pz 16891 9 -0.333870 1 Kr px 16 0.152002 1 Kr py 16892 16893 Vector 20 Occ=0.000000D+00 E= 4.175011D-01 16894 MO Center= -1.3D-11, -6.4D-12, -3.9D-11, r^2= 3.6D+00 16895 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16896 ----- ------------ --------------- ----- ------------ --------------- 16897 17 1.190694 1 Kr pz 14 -1.028851 1 Kr pz 16898 15 0.404914 1 Kr px 12 -0.349876 1 Kr px 16899 11 -0.334368 1 Kr pz 16 0.198933 1 Kr py 16900 13 -0.171894 1 Kr py 16901 16902 Vector 21 Occ=0.000000D+00 E= 4.175011D-01 16903 MO Center= 3.4D-12, -2.0D-11, 2.2D-12, r^2= 3.6D+00 16904 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16905 ----- ------------ --------------- ----- ------------ --------------- 16906 16 1.248440 1 Kr py 13 -1.078748 1 Kr py 16907 10 -0.350584 1 Kr py 15 -0.209277 1 Kr px 16908 12 0.180831 1 Kr px 16909 16910 Vector 22 Occ=0.000000D+00 E= 4.209636D-01 16911 MO Center= 2.9D-11, 2.9D-11, 2.9D-11, r^2= 2.8D+00 16912 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16913 ----- ------------ --------------- ----- ------------ --------------- 16914 5 3.637719 1 Kr s 4 1.894729 1 Kr s 16915 24 -0.755365 1 Kr dxx 27 -0.755365 1 Kr dyy 16916 29 -0.755365 1 Kr dzz 3 -0.326853 1 Kr s 16917 2 0.188126 1 Kr s 16918 16919 Vector 23 Occ=0.000000D+00 E= 6.637469D-01 16920 MO Center= -1.9D-14, -3.1D-14, -2.3D-14, r^2= 1.2D+00 16921 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16922 ----- ------------ --------------- ----- ------------ --------------- 16923 28 1.355458 1 Kr dyz 26 1.076370 1 Kr dxz 16924 22 -0.295068 1 Kr dyz 20 -0.234313 1 Kr dxz 16925 27 0.189373 1 Kr dyy 24 -0.151605 1 Kr dxx 16926 16927 Vector 24 Occ=0.000000D+00 E= 6.637469D-01 16928 MO Center= -4.8D-15, 1.3D-15, -2.7D-14, r^2= 1.2D+00 16929 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16930 ----- ------------ --------------- ----- ------------ --------------- 16931 26 1.393753 1 Kr dxz 28 -1.074463 1 Kr dyz 16932 20 -0.303404 1 Kr dxz 22 0.233898 1 Kr dyz 16933 16934 Vector 25 Occ=0.000000D+00 E= 6.637469D-01 16935 MO Center= -2.4D-14, -2.1D-14, 2.4D-15, r^2= 1.2D+00 16936 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16937 ----- ------------ --------------- ----- ------------ --------------- 16938 27 -0.878002 1 Kr dyy 24 0.844764 1 Kr dxx 16939 28 0.352950 1 Kr dyz 21 0.191131 1 Kr dyy 16940 18 -0.183896 1 Kr dxx 16941 16942 Vector 26 Occ=0.000000D+00 E= 6.637469D-01 16943 MO Center= -6.4D-15, -4.8D-15, -3.1D-14, r^2= 1.2D+00 16944 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16945 ----- ------------ --------------- ----- ------------ --------------- 16946 29 1.012505 1 Kr dzz 24 -0.534005 1 Kr dxx 16947 27 -0.478501 1 Kr dyy 23 -0.220411 1 Kr dzz 16948 25 0.183654 1 Kr dxy 16949 16950 Vector 27 Occ=0.000000D+00 E= 6.637469D-01 16951 MO Center= -2.7D-14, -2.7D-14, -2.4D-16, r^2= 1.2D+00 16952 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16953 ----- ------------ --------------- ----- ------------ --------------- 16954 25 1.752780 1 Kr dxy 19 -0.381560 1 Kr dxy 16955 16956 Vector 28 Occ=0.000000D+00 E= 2.060915D+00 16957 MO Center= 4.6D-14, 4.6D-14, 4.6D-14, r^2= 1.7D+00 16958 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16959 ----- ------------ --------------- ----- ------------ --------------- 16960 5 3.952578 1 Kr s 24 -1.955726 1 Kr dxx 16961 27 -1.955726 1 Kr dyy 29 -1.955726 1 Kr dzz 16962 3 -0.926529 1 Kr s 4 -0.574317 1 Kr s 16963 2 -0.165620 1 Kr s 16964 16965 ----------------------- 16966 Performance information 16967 ----------------------- 16968 16969 Timer overhead = 1.00D-07 seconds/call 16970 16971 Nr. of calls CPU time (s) Wall time (s) GFlops 16972 --------------- ------------------- ------------------------------ ------------------- 16973Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 16974dft: 1-e 4 4 4 0.0 0.0 0.0 1.97E-4 1.98E-4 1.98E-4 4.95E-5 0.0 0.0 0.0 16975dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 16976dft: xc 4 4 4 0.50 0.50 0.51 0.51 0.51 0.51 0.13 0.0 0.0 0.0 16977dft:xcrho 36 40 44 2.90E-2 3.20E-2 3.40E-2 3.19E-2 3.34E-2 3.52E-2 7.99E-4 0.0 0.0 0.0 16978dft:tabcd 36 40 44 4.50E-2 4.77E-2 5.10E-2 4.63E-2 4.73E-2 4.85E-2 1.10E-3 0.0 0.0 0.0 16979dft:ebf 36 40 44 2.40E-2 2.97E-2 3.30E-2 2.75E-2 2.93E-2 3.10E-2 7.05E-4 0.0 0.0 0.0 16980dft:excf 36 40 44 1.40E-2 1.60E-2 1.70E-2 1.39E-2 1.49E-2 1.58E-2 3.59E-4 0.0 0.0 0.0 16981dft:diag 5 5 5 0.0 0.0 0.0 6.76E-4 6.77E-4 6.79E-4 1.36E-4 0.0 0.0 0.0 16982dft:vcoul 4 4 4 0.0 0.0 0.0 2.91E-5 3.12E-5 3.29E-5 8.23E-6 0.0 0.0 0.0 16983dft:bld12 4 4 4 0.0 0.0 0.0 5.08E-4 5.08E-4 5.09E-4 1.27E-4 0.0 0.0 0.0 16984dft:diis 4 4 4 9.99E-4 1.75E-3 2.00E-3 1.73E-3 1.73E-3 1.73E-3 4.34E-4 0.0 0.0 0.0 16985dft:fockb 4 4 4 0.50 0.50 0.51 0.51 0.51 0.51 0.13 0.0 0.0 0.0 16986dft:dgemm 33 33 33 2.00E-3 2.00E-3 2.00E-3 1.30E-3 1.34E-3 1.36E-3 4.11E-5 0.0 0.0 0.0 16987dft:scfen 1 1 1 3.00E-3 3.75E-3 5.00E-3 4.52E-3 4.52E-3 4.52E-3 4.52E-3 0.0 0.0 0.0 16988dft:scf 1 1 1 0.63 0.64 0.64 0.65 0.65 0.65 0.65 0.0 0.0 0.0 16989dft:total 1 1 1 0.65 0.66 0.66 0.67 0.67 0.67 0.67 0.0 0.0 0.0 16990 16991 The average no. of pstat calls per process was 2.26D+02 16992 with a timing overhead of 2.26D-05s 16993 16994 16995 Task times cpu: 0.7s wall: 0.7s 16996 16997 16998 NWChem Input Module 16999 ------------------- 17000 17001 17002 17003 NWChem DFT Module 17004 ----------------- 17005 17006 17007 17008 17009 Summary of "ao basis" -> "ao basis" (cartesian) 17010 ------------------------------------------------------------------------------ 17011 Tag Description Shells Functions and Types 17012 ---------------- ------------------------------ ------ --------------------- 17013 Kr user specified 11 29 5s4p2d 17014 17015 17016 Caching 1-el integrals 17017 17018 General Information 17019 ------------------- 17020 SCF calculation type: DFT 17021 Wavefunction type: closed shell. 17022 No. of atoms : 1 17023 No. of electrons : 36 17024 Alpha electrons : 18 17025 Beta electrons : 18 17026 Charge : 0 17027 Spin multiplicity: 1 17028 Use of symmetry is: off; symmetry adaption is: off 17029 Maximum number of iterations: 30 17030 AO basis - number of functions: 29 17031 number of shells: 11 17032 Convergence on energy requested: 1.00D-06 17033 Convergence on density requested: 1.00D-05 17034 Convergence on gradient requested: 5.00D-04 17035 17036 XC Information 17037 -------------- 17038 Slater Exchange Functional 1.000 local 17039 VWN V Correlation Functional 1.000 local 17040 17041 Grid Information 17042 ---------------- 17043 Grid used for XC integration: medium 17044 Radial quadrature: Mura-Knowles 17045 Angular quadrature: Lebedev. 17046 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 17047 --- ---------- --------- --------- --------- 17048 Kr 1.15 112 5.0 590 17049 Grid pruning is: on 17050 Number of quadrature shells: 112 17051 Spatial weights used: Erf1 17052 17053 Convergence Information 17054 ----------------------- 17055 Convergence aids based upon iterative change in 17056 total energy or number of iterations. 17057 Levelshifting, if invoked, occurs when the 17058 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 17059 DIIS, if invoked, will attempt to extrapolate 17060 using up to (NFOCK): 10 stored Fock matrices. 17061 17062 Damping( 0%) Levelshifting(0.5) DIIS 17063 --------------- ------------------- --------------- 17064 dE on: start ASAP start 17065 dE off: 2 iters 30 iters 30 iters 17066 17067 17068 Screening Tolerance Information 17069 ------------------------------- 17070 Density screening/tol_rho: 1.00D-10 17071 AO Gaussian exp screening on grid/accAOfunc: 14 17072 CD Gaussian exp screening on grid/accCDfunc: 20 17073 XC Gaussian exp screening on grid/accXCfunc: 20 17074 Schwarz screening/accCoul: 1.00D-08 17075 17076 ================================== 17077 === Current Density Functional === 17078 ================================== 17079 17080 1.00000000 Hartree-Fock Exchange 17081 1.00000000 Perdew91 Correlation (JP Perdew, JA Chevary, SH Vosko, KA Jackson, MR Pederson, DJ Singh, C. Fiolhais, Phys.Rev. B 46, 6671 (1992) doi:10.1021/jp050536c) 17082 17083 Superposition of Atomic Density Guess 17084 ------------------------------------- 17085 17086 Sum of atomic energies: -2751.43658543 17087 17088 Non-variational initial energy 17089 ------------------------------ 17090 17091 Total energy = -2751.436585 17092 1-e energy = -3827.731820 17093 2-e energy = 1076.295235 17094 HOMO = -0.525439 17095 LUMO = 0.441898 17096 17097 Time after variat. SCF: 31.6 17098 Time prior to 1st pass: 31.6 17099 17100 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 17101 Record size in doubles = 12289 No. of grid_pts per rec = 3070 17102 Max. records in memory = 7 Max. recs in file = 253312716 17103 17104 17105 Memory utilization after 1st SCF pass: 17106 Heap Space remaining (MW): 13.02 13016800 17107 Stack Space remaining (MW): 13.11 13106953 17108 17109 convergence iter energy DeltaE RMS-Dens Diis-err time 17110 ---------------- ----- ----------------- --------- --------- --------- ------ 17111 d= 0,ls=0.0,diis 1 -2753.3498071026 -2.75D+03 4.52D-03 6.06D-03 31.7 17112 d= 0,ls=0.0,diis 2 -2753.3506912514 -8.84D-04 6.17D-04 3.97D-04 31.9 17113 d= 0,ls=0.0,diis 3 -2753.3507178406 -2.66D-05 1.11D-04 4.39D-06 32.0 17114 d= 0,ls=0.0,diis 4 -2753.3507183954 -5.55D-07 8.14D-06 2.89D-08 32.1 17115 17116 17117 Total DFT energy = -2753.350718395358 17118 One electron energy = -3828.758939779320 17119 Coulomb energy = 1170.967186277296 17120 Exchange-Corr. energy = -95.558964893334 17121 Nuclear repulsion energy = 0.000000000000 17122 17123 Numeric. integr. density = 35.999999988137 17124 17125 Total iterative time = 0.5s 17126 17127 17128 17129 DFT Final Molecular Orbital Analysis 17130 ------------------------------------ 17131 17132 Vector 8 Occ=2.000000D+00 E=-8.424173D+00 17133 MO Center= 8.9D-15, 9.1D-15, 8.3D-15, r^2= 9.7D-02 17134 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17135 ----- ------------ --------------- ----- ------------ --------------- 17136 11 0.826082 1 Kr pz 10 -0.652561 1 Kr py 17137 8 -0.341223 1 Kr pz 9 -0.295927 1 Kr px 17138 7 0.269548 1 Kr py 17139 17140 Vector 9 Occ=2.000000D+00 E=-8.424173D+00 17141 MO Center= 1.5D-14, 1.3D-14, 1.4D-14, r^2= 9.7D-02 17142 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17143 ----- ------------ --------------- ----- ------------ --------------- 17144 9 0.727196 1 Kr px 11 0.650546 1 Kr pz 17145 10 0.493758 1 Kr py 6 -0.300377 1 Kr px 17146 8 -0.268716 1 Kr pz 7 -0.203953 1 Kr py 17147 17148 Vector 10 Occ=2.000000D+00 E=-3.897066D+00 17149 MO Center= -1.2D-14, -7.7D-15, -1.1D-14, r^2= 1.1D-01 17150 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17151 ----- ------------ --------------- ----- ------------ --------------- 17152 20 1.451462 1 Kr dxz 22 0.824033 1 Kr dyz 17153 19 0.416014 1 Kr dxy 17154 17155 Vector 11 Occ=2.000000D+00 E=-3.897066D+00 17156 MO Center= -7.1D-16, 1.5D-15, -2.1D-15, r^2= 1.1D-01 17157 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17158 ----- ------------ --------------- ----- ------------ --------------- 17159 22 1.235129 1 Kr dyz 20 -0.674931 1 Kr dxz 17160 18 0.555240 1 Kr dxx 23 -0.351531 1 Kr dzz 17161 19 -0.207508 1 Kr dxy 21 -0.203709 1 Kr dyy 17162 17163 Vector 12 Occ=2.000000D+00 E=-3.897066D+00 17164 MO Center= -9.0D-15, -3.5D-15, -1.2D-15, r^2= 1.1D-01 17165 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17166 ----- ------------ --------------- ----- ------------ --------------- 17167 19 1.522238 1 Kr dxy 20 -0.586262 1 Kr dxz 17168 22 0.300397 1 Kr dyz 18 -0.270624 1 Kr dxx 17169 17170 Vector 13 Occ=2.000000D+00 E=-3.897066D+00 17171 MO Center= -8.7D-15, -9.7D-15, -8.1D-15, r^2= 1.1D-01 17172 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17173 ----- ------------ --------------- ----- ------------ --------------- 17174 22 -0.820166 1 Kr dyz 18 0.762698 1 Kr dxx 17175 19 0.658909 1 Kr dxy 23 -0.507870 1 Kr dzz 17176 21 -0.254828 1 Kr dyy 20 0.234254 1 Kr dxz 17177 17178 Vector 14 Occ=2.000000D+00 E=-3.897066D+00 17179 MO Center= 4.9D-16, -1.0D-14, -6.6D-15, r^2= 1.1D-01 17180 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17181 ----- ------------ --------------- ----- ------------ --------------- 17182 21 0.928237 1 Kr dyy 23 -0.767943 1 Kr dzz 17183 18 -0.160294 1 Kr dxx 17184 17185 Vector 15 Occ=2.000000D+00 E=-1.196445D+00 17186 MO Center= -7.3D-14, -7.2D-14, -7.3D-14, r^2= 8.4D-01 17187 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17188 ----- ------------ --------------- ----- ------------ --------------- 17189 4 0.646271 1 Kr s 3 0.470612 1 Kr s 17190 5 -0.434412 1 Kr s 2 0.164903 1 Kr s 17191 17192 Vector 16 Occ=2.000000D+00 E=-5.646281D-01 17193 MO Center= 9.0D-14, -6.3D-14, 2.2D-13, r^2= 1.2D+00 17194 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17195 ----- ------------ --------------- ----- ------------ --------------- 17196 14 0.784378 1 Kr pz 11 0.360490 1 Kr pz 17197 13 -0.332121 1 Kr py 12 0.265375 1 Kr px 17198 17 0.227225 1 Kr pz 10 -0.152638 1 Kr py 17199 17200 Vector 17 Occ=2.000000D+00 E=-5.646281D-01 17201 MO Center= 2.3D-13, 3.9D-13, 1.1D-13, r^2= 1.2D+00 17202 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17203 ----- ------------ --------------- ----- ------------ --------------- 17204 13 0.765352 1 Kr py 12 0.420977 1 Kr px 17205 10 0.351745 1 Kr py 16 0.221713 1 Kr py 17206 9 0.193475 1 Kr px 14 0.181638 1 Kr pz 17207 17208 Vector 18 Occ=2.000000D+00 E=-5.646281D-01 17209 MO Center= 3.4D-14, 1.8D-14, 1.7D-14, r^2= 1.2D+00 17210 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17211 ----- ------------ --------------- ----- ------------ --------------- 17212 12 0.740494 1 Kr px 14 -0.384364 1 Kr pz 17213 9 0.340321 1 Kr px 13 -0.316085 1 Kr py 17214 15 0.214512 1 Kr px 11 -0.176649 1 Kr pz 17215 17216 Vector 19 Occ=0.000000D+00 E= 4.241162D-01 17217 MO Center= -1.9D-11, -1.5D-11, -1.1D-11, r^2= 3.6D+00 17218 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17219 ----- ------------ --------------- ----- ------------ --------------- 17220 15 0.887494 1 Kr px 12 -0.765352 1 Kr px 17221 16 0.734122 1 Kr py 13 -0.633087 1 Kr py 17222 17 0.544046 1 Kr pz 14 -0.469171 1 Kr pz 17223 9 -0.248527 1 Kr px 10 -0.205578 1 Kr py 17224 11 -0.152350 1 Kr pz 17225 17226 Vector 20 Occ=0.000000D+00 E= 4.241162D-01 17227 MO Center= 3.3D-12, -1.3D-12, -3.5D-12, r^2= 3.6D+00 17228 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17229 ----- ------------ --------------- ----- ------------ --------------- 17230 17 -0.899869 1 Kr pz 15 0.834288 1 Kr px 17231 14 0.776023 1 Kr pz 12 -0.719469 1 Kr px 17232 16 -0.341710 1 Kr py 13 0.294682 1 Kr py 17233 11 0.251992 1 Kr pz 9 -0.233628 1 Kr px 17234 17235 Vector 21 Occ=0.000000D+00 E= 4.241162D-01 17236 MO Center= -4.1D-13, 1.1D-12, -8.0D-13, r^2= 3.6D+00 17237 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17238 ----- ------------ --------------- ----- ------------ --------------- 17239 16 0.983293 1 Kr py 13 -0.847967 1 Kr py 17240 17 -0.718900 1 Kr pz 14 0.619960 1 Kr pz 17241 15 -0.372670 1 Kr px 12 0.321381 1 Kr px 17242 10 -0.275354 1 Kr py 11 0.201315 1 Kr pz 17243 17244 Vector 22 Occ=0.000000D+00 E= 4.296861D-01 17245 MO Center= 1.6D-11, 1.5D-11, 1.6D-11, r^2= 2.8D+00 17246 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17247 ----- ------------ --------------- ----- ------------ --------------- 17248 5 3.633715 1 Kr s 4 1.895194 1 Kr s 17249 24 -0.753273 1 Kr dxx 27 -0.753273 1 Kr dyy 17250 29 -0.753273 1 Kr dzz 3 -0.326609 1 Kr s 17251 2 0.188302 1 Kr s 17252 17253 Vector 23 Occ=0.000000D+00 E= 6.659143D-01 17254 MO Center= -2.1D-14, -1.8D-14, 7.3D-15, r^2= 1.2D+00 17255 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17256 ----- ------------ --------------- ----- ------------ --------------- 17257 25 1.317650 1 Kr dxy 26 -0.820804 1 Kr dxz 17258 28 -0.812319 1 Kr dyz 19 -0.286761 1 Kr dxy 17259 20 0.178632 1 Kr dxz 22 0.176785 1 Kr dyz 17260 17261 Vector 24 Occ=0.000000D+00 E= 6.659143D-01 17262 MO Center= -1.7D-14, -3.8D-14, -2.5D-15, r^2= 1.2D+00 17263 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17264 ----- ------------ --------------- ----- ------------ --------------- 17265 27 0.967455 1 Kr dyy 24 -0.726228 1 Kr dxx 17266 29 -0.241226 1 Kr dzz 28 0.217331 1 Kr dyz 17267 21 -0.210548 1 Kr dyy 18 0.158050 1 Kr dxx 17268 26 0.152070 1 Kr dxz 17269 17270 Vector 25 Occ=0.000000D+00 E= 6.659143D-01 17271 MO Center= -1.8D-14, -3.7D-15, -3.8D-14, r^2= 1.2D+00 17272 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17273 ----- ------------ --------------- ----- ------------ --------------- 17274 29 0.989873 1 Kr dzz 24 -0.701957 1 Kr dxx 17275 27 -0.287916 1 Kr dyy 23 -0.215427 1 Kr dzz 17276 18 0.152767 1 Kr dxx 17277 17278 Vector 26 Occ=0.000000D+00 E= 6.659143D-01 17279 MO Center= -1.7D-14, -9.1D-15, -3.2D-14, r^2= 1.2D+00 17280 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17281 ----- ------------ --------------- ----- ------------ --------------- 17282 26 1.554959 1 Kr dxz 25 0.673833 1 Kr dxy 17283 28 -0.492089 1 Kr dyz 20 -0.338407 1 Kr dxz 17284 17285 Vector 27 Occ=0.000000D+00 E= 6.659143D-01 17286 MO Center= -2.3D-14, -2.8D-14, -3.2D-14, r^2= 1.2D+00 17287 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17288 ----- ------------ --------------- ----- ------------ --------------- 17289 28 1.470643 1 Kr dyz 25 0.960375 1 Kr dxy 17290 22 -0.320057 1 Kr dyz 19 -0.209007 1 Kr dxy 17291 17292 Vector 28 Occ=0.000000D+00 E= 2.066011D+00 17293 MO Center= -4.7D-15, -4.6D-15, -4.6D-15, r^2= 1.7D+00 17294 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17295 ----- ------------ --------------- ----- ------------ --------------- 17296 5 3.956742 1 Kr s 24 -1.956446 1 Kr dxx 17297 27 -1.956446 1 Kr dyy 29 -1.956446 1 Kr dzz 17298 3 -0.927700 1 Kr s 4 -0.572952 1 Kr s 17299 2 -0.165569 1 Kr s 17300 17301 ----------------------- 17302 Performance information 17303 ----------------------- 17304 17305 Timer overhead = 3.00D-07 seconds/call 17306 17307 Nr. of calls CPU time (s) Wall time (s) GFlops 17308 --------------- ------------------- ------------------------------ ------------------- 17309Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 17310dft: 1-e 4 4 4 0.0 0.0 0.0 1.99E-4 2.01E-4 2.03E-4 5.08E-5 0.0 0.0 0.0 17311dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 17312dft: xc 4 4 4 0.51 0.51 0.51 0.51 0.51 0.51 0.13 0.0 0.0 0.0 17313dft:xcrho 32 40 48 2.90E-2 3.17E-2 3.50E-2 3.15E-2 3.30E-2 3.47E-2 7.23E-4 0.0 0.0 0.0 17314dft:tabcd 32 40 48 4.20E-2 4.77E-2 5.10E-2 4.43E-2 4.65E-2 4.85E-2 1.01E-3 0.0 0.0 0.0 17315dft:ebf 32 40 48 2.40E-2 2.82E-2 3.10E-2 2.78E-2 2.92E-2 3.05E-2 6.36E-4 0.0 0.0 0.0 17316dft:excf 32 40 48 1.90E-2 2.07E-2 2.40E-2 1.91E-2 2.02E-2 2.14E-2 4.45E-4 0.0 0.0 0.0 17317dft:diag 5 5 5 0.0 0.0 0.0 6.78E-4 6.80E-4 6.82E-4 1.36E-4 0.0 0.0 0.0 17318dft:vcoul 4 4 4 0.0 0.0 0.0 3.08E-5 3.20E-5 3.36E-5 8.40E-6 0.0 0.0 0.0 17319dft:bld12 4 4 4 1.00E-3 1.00E-3 1.00E-3 5.10E-4 5.11E-4 5.11E-4 1.28E-4 0.0 0.0 0.0 17320dft:diis 4 4 4 1.00E-3 1.00E-3 1.00E-3 1.71E-3 1.71E-3 1.71E-3 4.27E-4 0.0 0.0 0.0 17321dft:fockb 4 4 4 0.51 0.51 0.51 0.51 0.51 0.51 0.13 0.0 0.0 0.0 17322dft:dgemm 33 33 33 4.00E-3 4.00E-3 4.00E-3 1.31E-3 1.35E-3 1.37E-3 4.14E-5 0.0 0.0 0.0 17323dft:scfen 1 1 1 1.00E-3 2.50E-3 4.00E-3 4.61E-3 4.61E-3 4.61E-3 4.61E-3 0.0 0.0 0.0 17324dft:scf 1 1 1 0.64 0.64 0.65 0.65 0.65 0.65 0.65 0.0 0.0 0.0 17325dft:total 1 1 1 0.66 0.66 0.67 0.67 0.67 0.67 0.67 0.0 0.0 0.0 17326 17327 The average no. of pstat calls per process was 2.26D+02 17328 with a timing overhead of 6.78D-05s 17329 17330 17331 Task times cpu: 0.7s wall: 0.7s 17332 17333 17334 NWChem Input Module 17335 ------------------- 17336 17337 17338 17339 NWChem DFT Module 17340 ----------------- 17341 17342 17343 17344 17345 Summary of "ao basis" -> "ao basis" (cartesian) 17346 ------------------------------------------------------------------------------ 17347 Tag Description Shells Functions and Types 17348 ---------------- ------------------------------ ------ --------------------- 17349 Kr user specified 11 29 5s4p2d 17350 17351 17352 Caching 1-el integrals 17353 17354 General Information 17355 ------------------- 17356 SCF calculation type: DFT 17357 Wavefunction type: closed shell. 17358 No. of atoms : 1 17359 No. of electrons : 36 17360 Alpha electrons : 18 17361 Beta electrons : 18 17362 Charge : 0 17363 Spin multiplicity: 1 17364 Use of symmetry is: off; symmetry adaption is: off 17365 Maximum number of iterations: 30 17366 AO basis - number of functions: 29 17367 number of shells: 11 17368 Convergence on energy requested: 1.00D-06 17369 Convergence on density requested: 1.00D-05 17370 Convergence on gradient requested: 5.00D-04 17371 17372 XC Information 17373 -------------- 17374 Slater Exchange Functional 1.000 local 17375 VWN V Correlation Functional 1.000 local 17376 17377 Grid Information 17378 ---------------- 17379 Grid used for XC integration: medium 17380 Radial quadrature: Mura-Knowles 17381 Angular quadrature: Lebedev. 17382 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 17383 --- ---------- --------- --------- --------- 17384 Kr 1.15 112 5.0 590 17385 Grid pruning is: on 17386 Number of quadrature shells: 112 17387 Spatial weights used: Erf1 17388 17389 Convergence Information 17390 ----------------------- 17391 Convergence aids based upon iterative change in 17392 total energy or number of iterations. 17393 Levelshifting, if invoked, occurs when the 17394 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 17395 DIIS, if invoked, will attempt to extrapolate 17396 using up to (NFOCK): 10 stored Fock matrices. 17397 17398 Damping( 0%) Levelshifting(0.5) DIIS 17399 --------------- ------------------- --------------- 17400 dE on: start ASAP start 17401 dE off: 2 iters 30 iters 30 iters 17402 17403 17404 Screening Tolerance Information 17405 ------------------------------- 17406 Density screening/tol_rho: 1.00D-10 17407 AO Gaussian exp screening on grid/accAOfunc: 14 17408 CD Gaussian exp screening on grid/accCDfunc: 20 17409 XC Gaussian exp screening on grid/accXCfunc: 20 17410 Schwarz screening/accCoul: 1.00D-08 17411 17412 ================================== 17413 === Current Density Functional === 17414 ================================== 17415 17416 1.00000000 Hartree-Fock Exchange 17417 1.00000000 OP Correlation (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 110, 10664 (1999) doi:10.1063/1.479012) 17418 17419 Superposition of Atomic Density Guess 17420 ------------------------------------- 17421 17422 Sum of atomic energies: -2751.43658543 17423 17424 Non-variational initial energy 17425 ------------------------------ 17426 17427 Total energy = -2751.436585 17428 1-e energy = -3827.731820 17429 2-e energy = 1076.295235 17430 HOMO = -0.525439 17431 LUMO = 0.441898 17432 17433 Time after variat. SCF: 32.3 17434 Time prior to 1st pass: 32.3 17435 17436 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 17437 Record size in doubles = 12289 No. of grid_pts per rec = 3070 17438 Max. records in memory = 7 Max. recs in file = 253312716 17439 17440 17441 Memory utilization after 1st SCF pass: 17442 Heap Space remaining (MW): 13.02 13016800 17443 Stack Space remaining (MW): 13.11 13106953 17444 17445 convergence iter energy DeltaE RMS-Dens Diis-err time 17446 ---------------- ----- ----------------- --------- --------- --------- ------ 17447 d= 0,ls=0.0,diis 1 -2753.1283336849 -2.75D+03 3.57D-03 3.05D-03 32.4 17448 d= 0,ls=0.0,diis 2 -2753.1288920586 -5.58D-04 4.86D-04 2.58D-04 32.5 17449 d= 0,ls=0.0,diis 3 -2753.1289100985 -1.80D-05 7.15D-05 2.06D-06 32.6 17450 d= 0,ls=0.0,diis 4 -2753.1289102962 -1.98D-07 4.89D-06 1.23D-08 32.8 17451 17452 17453 Total DFT energy = -2753.128910296166 17454 One electron energy = -3828.579298992064 17455 Coulomb energy = 1170.778487966803 17456 Exchange-Corr. energy = -95.328099270905 17457 Nuclear repulsion energy = 0.000000000000 17458 17459 Numeric. integr. density = 35.999999987857 17460 17461 Total iterative time = 0.5s 17462 17463 17464 17465 DFT Final Molecular Orbital Analysis 17466 ------------------------------------ 17467 17468 Vector 8 Occ=2.000000D+00 E=-8.410039D+00 17469 MO Center= 6.2D-16, 4.8D-16, 6.3D-16, r^2= 9.7D-02 17470 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17471 ----- ------------ --------------- ----- ------------ --------------- 17472 11 0.771866 1 Kr pz 9 0.637927 1 Kr px 17473 10 0.438896 1 Kr py 8 -0.318843 1 Kr pz 17474 6 -0.263515 1 Kr px 7 -0.181300 1 Kr py 17475 17476 Vector 9 Occ=2.000000D+00 E=-8.410039D+00 17477 MO Center= 3.7D-16, 2.0D-16, 2.5D-16, r^2= 9.7D-02 17478 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17479 ----- ------------ --------------- ----- ------------ --------------- 17480 10 0.983428 1 Kr py 9 -0.433382 1 Kr px 17481 7 -0.406235 1 Kr py 11 -0.201015 1 Kr pz 17482 6 0.179022 1 Kr px 17483 17484 Vector 10 Occ=2.000000D+00 E=-3.886327D+00 17485 MO Center= -1.4D-16, -2.3D-16, -8.2D-18, r^2= 1.1D-01 17486 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17487 ----- ------------ --------------- ----- ------------ --------------- 17488 21 0.936767 1 Kr dyy 18 -0.710907 1 Kr dxx 17489 20 0.242699 1 Kr dxz 23 -0.225860 1 Kr dzz 17490 19 0.208749 1 Kr dxy 17491 17492 Vector 11 Occ=2.000000D+00 E=-3.886327D+00 17493 MO Center= -1.2D-16, -8.4D-17, -3.0D-16, r^2= 1.1D-01 17494 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17495 ----- ------------ --------------- ----- ------------ --------------- 17496 23 0.935268 1 Kr dzz 18 -0.634597 1 Kr dxx 17497 22 0.347859 1 Kr dyz 20 0.337112 1 Kr dxz 17498 21 -0.300671 1 Kr dyy 17499 17500 Vector 12 Occ=2.000000D+00 E=-3.886327D+00 17501 MO Center= -3.7D-16, -3.2D-16, -2.4D-16, r^2= 1.1D-01 17502 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17503 ----- ------------ --------------- ----- ------------ --------------- 17504 22 1.123748 1 Kr dyz 19 0.892129 1 Kr dxy 17505 20 0.831082 1 Kr dxz 18 0.260599 1 Kr dxx 17506 23 -0.196218 1 Kr dzz 17507 17508 Vector 13 Occ=2.000000D+00 E=-3.886327D+00 17509 MO Center= 5.4D-18, -1.5D-16, -1.2D-16, r^2= 1.1D-01 17510 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17511 ----- ------------ --------------- ----- ------------ --------------- 17512 22 1.257710 1 Kr dyz 19 -0.859834 1 Kr dxy 17513 20 -0.771271 1 Kr dxz 17514 17515 Vector 14 Occ=2.000000D+00 E=-3.886327D+00 17516 MO Center= -3.2D-16, 5.9D-17, -2.9D-17, r^2= 1.1D-01 17517 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17518 ----- ------------ --------------- ----- ------------ --------------- 17519 20 -1.229802 1 Kr dxz 19 1.179640 1 Kr dxy 17520 17521 Vector 15 Occ=2.000000D+00 E=-1.187773D+00 17522 MO Center= -1.8D-15, -2.2D-15, -2.6D-15, r^2= 8.4D-01 17523 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17524 ----- ------------ --------------- ----- ------------ --------------- 17525 4 0.647533 1 Kr s 3 0.472680 1 Kr s 17526 5 -0.440356 1 Kr s 2 0.165381 1 Kr s 17527 17528 Vector 16 Occ=2.000000D+00 E=-5.552881D-01 17529 MO Center= 7.6D-15, 8.1D-15, 8.3D-15, r^2= 1.2D+00 17530 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17531 ----- ------------ --------------- ----- ------------ --------------- 17532 13 0.526655 1 Kr py 14 0.527614 1 Kr pz 17533 12 0.485344 1 Kr px 10 0.242456 1 Kr py 17534 11 0.242898 1 Kr pz 9 0.223438 1 Kr px 17535 16 0.154816 1 Kr py 17 0.155098 1 Kr pz 17536 17537 Vector 17 Occ=2.000000D+00 E=-5.552881D-01 17538 MO Center= 1.7D-16, 7.7D-16, 2.8D-16, r^2= 1.2D+00 17539 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17540 ----- ------------ --------------- ----- ------------ --------------- 17541 14 0.706370 1 Kr pz 13 -0.482144 1 Kr py 17542 11 0.325191 1 Kr pz 12 -0.244706 1 Kr px 17543 10 -0.221965 1 Kr py 17 0.207645 1 Kr pz 17544 17545 Vector 18 Occ=2.000000D+00 E=-5.552881D-01 17546 MO Center= 8.1D-16, 9.6D-16, 9.4D-16, r^2= 1.2D+00 17547 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17548 ----- ------------ --------------- ----- ------------ --------------- 17549 12 0.704174 1 Kr px 13 -0.530540 1 Kr py 17550 9 0.324181 1 Kr px 10 -0.244245 1 Kr py 17551 15 0.207000 1 Kr px 16 -0.155958 1 Kr py 17552 17553 Vector 19 Occ=0.000000D+00 E= 4.250720D-01 17554 MO Center= -2.8D-14, -5.4D-14, 5.8D-14, r^2= 3.6D+00 17555 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17556 ----- ------------ --------------- ----- ------------ --------------- 17557 17 -0.884186 1 Kr pz 16 0.819678 1 Kr py 17558 14 0.764350 1 Kr pz 13 -0.708585 1 Kr py 17559 15 0.409060 1 Kr px 12 -0.353619 1 Kr px 17560 11 0.248576 1 Kr pz 10 -0.230441 1 Kr py 17561 17562 Vector 20 Occ=0.000000D+00 E= 4.250720D-01 17563 MO Center= -2.9D-13, -3.2D-13, -4.4D-13, r^2= 3.6D+00 17564 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17565 ----- ------------ --------------- ----- ------------ --------------- 17566 17 0.899952 1 Kr pz 14 -0.777979 1 Kr pz 17567 16 0.671002 1 Kr py 15 0.600691 1 Kr px 17568 13 -0.580060 1 Kr py 12 -0.519278 1 Kr px 17569 11 -0.253008 1 Kr pz 10 -0.188643 1 Kr py 17570 9 -0.168876 1 Kr px 17571 17572 Vector 21 Occ=0.000000D+00 E= 4.250720D-01 17573 MO Center= -1.2D-14, 8.1D-15, 2.1D-15, r^2= 3.6D+00 17574 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17575 ----- ------------ --------------- ----- ------------ --------------- 17576 15 1.045384 1 Kr px 12 -0.903700 1 Kr px 17577 16 -0.706308 1 Kr py 13 0.610580 1 Kr py 17578 9 -0.293894 1 Kr px 10 0.198568 1 Kr py 17579 17 -0.171141 1 Kr pz 17580 17581 Vector 22 Occ=0.000000D+00 E= 4.328625D-01 17582 MO Center= 3.2D-13, 3.7D-13, 3.7D-13, r^2= 2.8D+00 17583 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17584 ----- ------------ --------------- ----- ------------ --------------- 17585 5 3.640856 1 Kr s 4 1.893777 1 Kr s 17586 24 -0.756805 1 Kr dxx 27 -0.756805 1 Kr dyy 17587 29 -0.756805 1 Kr dzz 3 -0.326903 1 Kr s 17588 2 0.187910 1 Kr s 17589 17590 Vector 23 Occ=0.000000D+00 E= 6.773473D-01 17591 MO Center= -1.0D-15, -1.7D-15, -2.3D-16, r^2= 1.2D+00 17592 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17593 ----- ------------ --------------- ----- ------------ --------------- 17594 27 -0.882850 1 Kr dyy 24 0.817998 1 Kr dxx 17595 28 -0.294923 1 Kr dyz 26 -0.256838 1 Kr dxz 17596 25 -0.241516 1 Kr dxy 21 0.192361 1 Kr dyy 17597 18 -0.178231 1 Kr dxx 17598 17599 Vector 24 Occ=0.000000D+00 E= 6.773473D-01 17600 MO Center= -7.0D-18, -7.3D-16, -8.7D-16, r^2= 1.2D+00 17601 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17602 ----- ------------ --------------- ----- ------------ --------------- 17603 25 1.046454 1 Kr dxy 28 1.009875 1 Kr dyz 17604 29 0.558415 1 Kr dzz 27 -0.404779 1 Kr dyy 17605 19 -0.228009 1 Kr dxy 22 -0.220039 1 Kr dyz 17606 24 -0.153636 1 Kr dxx 17607 17608 Vector 25 Occ=0.000000D+00 E= 6.773473D-01 17609 MO Center= -1.6D-16, -3.9D-20, -1.5D-16, r^2= 1.2D+00 17610 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17611 ----- ------------ --------------- ----- ------------ --------------- 17612 28 1.348393 1 Kr dyz 29 -0.598188 1 Kr dzz 17613 24 0.424153 1 Kr dxx 25 -0.401859 1 Kr dxy 17614 22 -0.293797 1 Kr dyz 27 0.174035 1 Kr dyy 17615 17616 Vector 26 Occ=0.000000D+00 E= 6.773473D-01 17617 MO Center= -1.1D-16, -6.2D-16, 1.8D-16, r^2= 1.2D+00 17618 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17619 ----- ------------ --------------- ----- ------------ --------------- 17620 25 1.336840 1 Kr dxy 29 -0.596457 1 Kr dzz 17621 28 -0.437886 1 Kr dyz 24 0.401849 1 Kr dxx 17622 19 -0.291280 1 Kr dxy 27 0.194609 1 Kr dyy 17623 26 0.166310 1 Kr dxz 17624 17625 Vector 27 Occ=0.000000D+00 E= 6.773473D-01 17626 MO Center= -6.4D-16, -5.6D-18, -9.3D-16, r^2= 1.2D+00 17627 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17628 ----- ------------ --------------- ----- ------------ --------------- 17629 26 1.737460 1 Kr dxz 20 -0.378570 1 Kr dxz 17630 27 -0.165816 1 Kr dyy 17631 17632 Vector 28 Occ=0.000000D+00 E= 2.071042D+00 17633 MO Center= -1.8D-16, -1.4D-16, -1.8D-16, r^2= 1.7D+00 17634 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17635 ----- ------------ --------------- ----- ------------ --------------- 17636 5 3.949810 1 Kr s 24 -1.955243 1 Kr dxx 17637 27 -1.955243 1 Kr dyy 29 -1.955243 1 Kr dzz 17638 3 -0.926083 1 Kr s 4 -0.575315 1 Kr s 17639 2 -0.165877 1 Kr s 17640 17641 ----------------------- 17642 Performance information 17643 ----------------------- 17644 17645 Timer overhead = 4.00D-07 seconds/call 17646 17647 Nr. of calls CPU time (s) Wall time (s) GFlops 17648 --------------- ------------------- ------------------------------ ------------------- 17649Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 17650dft: 1-e 4 4 4 0.0 7.50E-4 1.00E-3 2.07E-4 2.09E-4 2.11E-4 5.28E-5 0.0 0.0 0.0 17651dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 17652dft: xc 4 4 4 0.49 0.50 0.50 0.50 0.50 0.50 0.13 0.0 0.0 0.0 17653dft:xcrho 36 40 44 3.10E-2 3.27E-2 3.50E-2 3.24E-2 3.40E-2 3.60E-2 8.19E-4 0.0 0.0 0.0 17654dft:tabcd 36 40 44 4.70E-2 4.85E-2 5.00E-2 4.69E-2 4.75E-2 4.87E-2 1.11E-3 0.0 0.0 0.0 17655dft:ebf 36 40 44 2.60E-2 2.82E-2 3.00E-2 2.77E-2 2.93E-2 3.09E-2 7.01E-4 0.0 0.0 0.0 17656dft:excf 36 40 44 7.00E-3 9.50E-3 1.40E-2 9.41E-3 9.92E-3 1.07E-2 2.42E-4 0.0 0.0 0.0 17657dft:diag 5 5 5 0.0 0.0 0.0 6.72E-4 6.73E-4 6.75E-4 1.35E-4 0.0 0.0 0.0 17658dft:vcoul 4 4 4 0.0 0.0 0.0 3.10E-5 3.24E-5 3.48E-5 8.70E-6 0.0 0.0 0.0 17659dft:bld12 4 4 4 0.0 7.50E-4 1.00E-3 5.13E-4 5.13E-4 5.14E-4 1.28E-4 0.0 0.0 0.0 17660dft:diis 4 4 4 1.00E-3 1.50E-3 2.00E-3 1.71E-3 1.71E-3 1.72E-3 4.29E-4 0.0 0.0 0.0 17661dft:fockb 4 4 4 0.50 0.50 0.50 0.50 0.50 0.50 0.13 0.0 0.0 0.0 17662dft:dgemm 33 33 33 0.0 0.0 0.0 1.28E-3 1.32E-3 1.34E-3 4.05E-5 0.0 0.0 0.0 17663dft:scfen 1 1 1 2.00E-3 2.75E-3 4.00E-3 4.65E-3 4.65E-3 4.65E-3 4.65E-3 0.0 0.0 0.0 17664dft:scf 1 1 1 0.63 0.63 0.64 0.64 0.64 0.64 0.64 0.0 0.0 0.0 17665dft:total 1 1 1 0.65 0.65 0.66 0.66 0.66 0.66 0.66 0.0 0.0 0.0 17666 17667 The average no. of pstat calls per process was 2.26D+02 17668 with a timing overhead of 9.04D-05s 17669 17670 17671 Task times cpu: 0.7s wall: 0.7s 17672 17673 17674 NWChem Input Module 17675 ------------------- 17676 17677 17678 17679 NWChem DFT Module 17680 ----------------- 17681 17682 17683 17684 17685 Summary of "ao basis" -> "ao basis" (cartesian) 17686 ------------------------------------------------------------------------------ 17687 Tag Description Shells Functions and Types 17688 ---------------- ------------------------------ ------ --------------------- 17689 Kr user specified 11 29 5s4p2d 17690 17691 17692 Caching 1-el integrals 17693 17694 General Information 17695 ------------------- 17696 SCF calculation type: DFT 17697 Wavefunction type: closed shell. 17698 No. of atoms : 1 17699 No. of electrons : 36 17700 Alpha electrons : 18 17701 Beta electrons : 18 17702 Charge : 0 17703 Spin multiplicity: 1 17704 Use of symmetry is: off; symmetry adaption is: off 17705 Maximum number of iterations: 30 17706 AO basis - number of functions: 29 17707 number of shells: 11 17708 Convergence on energy requested: 1.00D-06 17709 Convergence on density requested: 1.00D-05 17710 Convergence on gradient requested: 5.00D-04 17711 17712 XC Information 17713 -------------- 17714 Slater Exchange Functional 1.000 local 17715 VWN V Correlation Functional 1.000 local 17716 17717 Grid Information 17718 ---------------- 17719 Grid used for XC integration: medium 17720 Radial quadrature: Mura-Knowles 17721 Angular quadrature: Lebedev. 17722 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 17723 --- ---------- --------- --------- --------- 17724 Kr 1.15 112 5.0 590 17725 Grid pruning is: on 17726 Number of quadrature shells: 112 17727 Spatial weights used: Erf1 17728 17729 Convergence Information 17730 ----------------------- 17731 Convergence aids based upon iterative change in 17732 total energy or number of iterations. 17733 Levelshifting, if invoked, occurs when the 17734 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 17735 DIIS, if invoked, will attempt to extrapolate 17736 using up to (NFOCK): 10 stored Fock matrices. 17737 17738 Damping( 0%) Levelshifting(0.5) DIIS 17739 --------------- ------------------- --------------- 17740 dE on: start ASAP start 17741 dE off: 2 iters 30 iters 30 iters 17742 17743 17744 Screening Tolerance Information 17745 ------------------------------- 17746 Density screening/tol_rho: 1.00D-10 17747 AO Gaussian exp screening on grid/accAOfunc: 14 17748 CD Gaussian exp screening on grid/accCDfunc: 20 17749 XC Gaussian exp screening on grid/accXCfunc: 20 17750 Schwarz screening/accCoul: 1.00D-08 17751 17752 ================================== 17753 === Current Density Functional === 17754 ================================== 17755 17756 1.00000000 Hartree-Fock Exchange 17757 1.00000000 OPT Correlation (NC Handy, AJ Cohen, Mol.Phys. 99, 607 (2001) doi:10.1080/00268970010023435) 17758 17759 Superposition of Atomic Density Guess 17760 ------------------------------------- 17761 17762 Sum of atomic energies: -2751.43658543 17763 17764 Non-variational initial energy 17765 ------------------------------ 17766 17767 Total energy = -2751.436585 17768 1-e energy = -3827.731820 17769 2-e energy = 1076.295235 17770 HOMO = -0.525439 17771 LUMO = 0.441898 17772 17773 Time after variat. SCF: 32.9 17774 Time prior to 1st pass: 32.9 17775 17776 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 17777 Record size in doubles = 12289 No. of grid_pts per rec = 3070 17778 Max. records in memory = 7 Max. recs in file = 253312716 17779 17780 17781 Memory utilization after 1st SCF pass: 17782 Heap Space remaining (MW): 13.02 13016800 17783 Stack Space remaining (MW): 13.11 13106953 17784 17785 convergence iter energy DeltaE RMS-Dens Diis-err time 17786 ---------------- ----- ----------------- --------- --------- --------- ------ 17787 d= 0,ls=0.0,diis 1 -2752.6524437895 -2.75D+03 2.38D-03 1.61D-03 33.1 17788 d= 0,ls=0.0,diis 2 -2752.6526920726 -2.48D-04 3.33D-04 1.19D-04 33.2 17789 d= 0,ls=0.0,diis 3 -2752.6527004246 -8.35D-06 4.79D-05 9.02D-07 33.3 17790 d= 0,ls=0.0,diis 4 -2752.6527005237 -9.91D-08 3.68D-06 6.89D-09 33.4 17791 17792 17793 Total DFT energy = -2752.652700523680 17794 One electron energy = -3828.333910771668 17795 Coulomb energy = 1170.523440615522 17796 Exchange-Corr. energy = -94.842230367533 17797 Nuclear repulsion energy = 0.000000000000 17798 17799 Numeric. integr. density = 35.999999987501 17800 17801 Total iterative time = 0.5s 17802 17803 17804 17805 DFT Final Molecular Orbital Analysis 17806 ------------------------------------ 17807 17808 Vector 8 Occ=2.000000D+00 E=-8.404773D+00 17809 MO Center= 2.3D-15, 2.0D-15, 1.5D-15, r^2= 9.7D-02 17810 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17811 ----- ------------ --------------- ----- ------------ --------------- 17812 11 0.973700 1 Kr pz 10 0.475144 1 Kr py 17813 8 -0.402213 1 Kr pz 7 -0.196271 1 Kr py 17814 17815 Vector 9 Occ=2.000000D+00 E=-8.404773D+00 17816 MO Center= 1.9D-15, 2.4D-15, 2.5D-15, r^2= 9.7D-02 17817 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17818 ----- ------------ --------------- ----- ------------ --------------- 17819 9 1.078597 1 Kr px 6 -0.445543 1 Kr px 17820 11 -0.176636 1 Kr pz 17821 17822 Vector 10 Occ=2.000000D+00 E=-3.880690D+00 17823 MO Center= -1.2D-15, -3.2D-15, -7.8D-16, r^2= 1.1D-01 17824 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17825 ----- ------------ --------------- ----- ------------ --------------- 17826 21 0.991223 1 Kr dyy 18 -0.522814 1 Kr dxx 17827 23 -0.468409 1 Kr dzz 17828 17829 Vector 11 Occ=2.000000D+00 E=-3.880690D+00 17830 MO Center= -1.6D-15, 2.6D-16, -2.5D-15, r^2= 1.1D-01 17831 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17832 ----- ------------ --------------- ----- ------------ --------------- 17833 20 1.540479 1 Kr dxz 22 -0.376784 1 Kr dyz 17834 23 -0.355841 1 Kr dzz 18 0.312038 1 Kr dxx 17835 17836 Vector 12 Occ=2.000000D+00 E=-3.880690D+00 17837 MO Center= -2.0D-15, 4.4D-16, -2.3D-15, r^2= 1.1D-01 17838 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17839 ----- ------------ --------------- ----- ------------ --------------- 17840 23 -0.801834 1 Kr dzz 18 0.779838 1 Kr dxx 17841 20 -0.635379 1 Kr dxz 22 0.230265 1 Kr dyz 17842 17843 Vector 13 Occ=2.000000D+00 E=-3.880690D+00 17844 MO Center= -1.4D-15, -3.0D-15, -3.2D-15, r^2= 1.1D-01 17845 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17846 ----- ------------ --------------- ----- ------------ --------------- 17847 22 1.611145 1 Kr dyz 19 0.438103 1 Kr dxy 17848 20 0.425923 1 Kr dxz 17849 17850 Vector 14 Occ=2.000000D+00 E=-3.880690D+00 17851 MO Center= -2.0D-15, -2.4D-15, 5.1D-16, r^2= 1.1D-01 17852 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17853 ----- ------------ --------------- ----- ------------ --------------- 17854 19 1.658113 1 Kr dxy 22 -0.422782 1 Kr dyz 17855 17856 Vector 15 Occ=2.000000D+00 E=-1.181150D+00 17857 MO Center= -1.6D-14, -1.8D-14, -1.8D-14, r^2= 8.4D-01 17858 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17859 ----- ------------ --------------- ----- ------------ --------------- 17860 4 0.644653 1 Kr s 3 0.473759 1 Kr s 17861 5 -0.445940 1 Kr s 2 0.165006 1 Kr s 17862 17863 Vector 16 Occ=2.000000D+00 E=-5.494573D-01 17864 MO Center= -4.9D-15, 9.6D-15, 1.6D-14, r^2= 1.2D+00 17865 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17866 ----- ------------ --------------- ----- ------------ --------------- 17867 12 0.642352 1 Kr px 14 -0.541854 1 Kr pz 17868 9 0.296020 1 Kr px 13 -0.281462 1 Kr py 17869 11 -0.249707 1 Kr pz 15 0.192291 1 Kr px 17870 17 -0.162207 1 Kr pz 17871 17872 Vector 17 Occ=2.000000D+00 E=-5.494573D-01 17873 MO Center= 8.9D-14, 5.8D-14, 7.7D-14, r^2= 1.2D+00 17874 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17875 ----- ------------ --------------- ----- ------------ --------------- 17876 12 0.606794 1 Kr px 14 0.520968 1 Kr pz 17877 13 0.381886 1 Kr py 9 0.279634 1 Kr px 17878 11 0.240082 1 Kr pz 15 0.181647 1 Kr px 17879 10 0.175987 1 Kr py 17 0.155955 1 Kr pz 17880 17881 Vector 18 Occ=2.000000D+00 E=-5.494573D-01 17882 MO Center= 4.7D-15, 2.2D-14, -1.9D-15, r^2= 1.2D+00 17883 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17884 ----- ------------ --------------- ----- ------------ --------------- 17885 13 0.748589 1 Kr py 14 -0.469499 1 Kr pz 17886 10 0.344978 1 Kr py 16 0.224094 1 Kr py 17887 11 -0.216363 1 Kr pz 17888 17889 Vector 19 Occ=0.000000D+00 E= 4.286759D-01 17890 MO Center= -5.4D-12, -1.8D-12, -2.9D-12, r^2= 3.6D+00 17891 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17892 ----- ------------ --------------- ----- ------------ --------------- 17893 15 1.076488 1 Kr px 12 -0.933414 1 Kr px 17894 17 0.578424 1 Kr pz 14 -0.501547 1 Kr pz 17895 16 0.354372 1 Kr py 13 -0.307273 1 Kr py 17896 9 -0.303843 1 Kr px 11 -0.163262 1 Kr pz 17897 17898 Vector 20 Occ=0.000000D+00 E= 4.286759D-01 17899 MO Center= 2.0D-14, -1.2D-12, 7.0D-13, r^2= 3.6D+00 17900 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17901 ----- ------------ --------------- ----- ------------ --------------- 17902 16 1.098933 1 Kr py 13 -0.952877 1 Kr py 17903 17 -0.641114 1 Kr pz 14 0.555905 1 Kr pz 17904 10 -0.310178 1 Kr py 11 0.180957 1 Kr pz 17905 17906 Vector 21 Occ=0.000000D+00 E= 4.286759D-01 17907 MO Center= 1.4D-12, -1.1D-12, -1.9D-12, r^2= 3.6D+00 17908 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17909 ----- ------------ --------------- ----- ------------ --------------- 17910 17 0.934547 1 Kr pz 14 -0.810339 1 Kr pz 17911 15 -0.678126 1 Kr px 12 0.587998 1 Kr px 17912 16 0.534552 1 Kr py 13 -0.463506 1 Kr py 17913 11 -0.263780 1 Kr pz 9 0.191404 1 Kr px 17914 10 -0.150879 1 Kr py 17915 17916 Vector 22 Occ=0.000000D+00 E= 4.349583D-01 17917 MO Center= 4.0D-12, 4.0D-12, 4.1D-12, r^2= 2.8D+00 17918 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17919 ----- ------------ --------------- ----- ------------ --------------- 17920 5 3.640444 1 Kr s 4 1.894719 1 Kr s 17921 24 -0.756942 1 Kr dxx 27 -0.756942 1 Kr dyy 17922 29 -0.756942 1 Kr dzz 3 -0.326418 1 Kr s 17923 2 0.188144 1 Kr s 17924 17925 Vector 23 Occ=0.000000D+00 E= 6.827351D-01 17926 MO Center= -6.3D-15, -8.8D-16, -7.8D-15, r^2= 1.2D+00 17927 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17928 ----- ------------ --------------- ----- ------------ --------------- 17929 26 1.693500 1 Kr dxz 25 0.374100 1 Kr dxy 17930 20 -0.368936 1 Kr dxz 29 0.173434 1 Kr dzz 17931 17932 Vector 24 Occ=0.000000D+00 E= 6.827351D-01 17933 MO Center= -5.3D-15, -8.8D-15, -1.3D-15, r^2= 1.2D+00 17934 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17935 ----- ------------ --------------- ----- ------------ --------------- 17936 27 0.908867 1 Kr dyy 24 -0.821160 1 Kr dxx 17937 28 0.303091 1 Kr dyz 21 -0.198000 1 Kr dyy 17938 18 0.178893 1 Kr dxx 17939 17940 Vector 25 Occ=0.000000D+00 E= 6.827351D-01 17941 MO Center= -1.2D-16, -5.5D-15, -4.8D-15, r^2= 1.2D+00 17942 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17943 ----- ------------ --------------- ----- ------------ --------------- 17944 28 1.717055 1 Kr dyz 22 -0.374067 1 Kr dyz 17945 25 -0.219407 1 Kr dxy 27 -0.174584 1 Kr dyy 17946 26 0.155564 1 Kr dxz 17947 17948 Vector 26 Occ=0.000000D+00 E= 6.827351D-01 17949 MO Center= -7.4D-15, -4.5D-15, 1.1D-16, r^2= 1.2D+00 17950 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17951 ----- ------------ --------------- ----- ------------ --------------- 17952 25 1.706787 1 Kr dxy 19 -0.371831 1 Kr dxy 17953 26 -0.372599 1 Kr dxz 28 0.239286 1 Kr dyz 17954 17955 Vector 27 Occ=0.000000D+00 E= 6.827351D-01 17956 MO Center= -3.6D-15, -2.6D-15, -1.1D-14, r^2= 1.2D+00 17957 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17958 ----- ------------ --------------- ----- ------------ --------------- 17959 29 0.998348 1 Kr dzz 24 -0.587886 1 Kr dxx 17960 27 -0.410462 1 Kr dyy 26 -0.279573 1 Kr dxz 17961 23 -0.217494 1 Kr dzz 17962 17963 Vector 28 Occ=0.000000D+00 E= 2.076268D+00 17964 MO Center= -2.1D-16, -2.6D-16, -2.0D-16, r^2= 1.7D+00 17965 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17966 ----- ------------ --------------- ----- ------------ --------------- 17967 5 3.949583 1 Kr s 24 -1.955229 1 Kr dxx 17968 27 -1.955229 1 Kr dyy 29 -1.955229 1 Kr dzz 17969 3 -0.925675 1 Kr s 4 -0.575457 1 Kr s 17970 2 -0.165883 1 Kr s 17971 17972 ----------------------- 17973 Performance information 17974 ----------------------- 17975 17976 Timer overhead = 2.00D-07 seconds/call 17977 17978 Nr. of calls CPU time (s) Wall time (s) GFlops 17979 --------------- ------------------- ------------------------------ ------------------- 17980Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 17981dft: 1-e 4 4 4 0.0 0.0 0.0 1.97E-4 1.98E-4 2.00E-4 4.99E-5 0.0 0.0 0.0 17982dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 17983dft: xc 4 4 4 0.51 0.51 0.51 0.51 0.51 0.51 0.13 0.0 0.0 0.0 17984dft:xcrho 32 40 48 3.10E-2 3.37E-2 3.60E-2 3.17E-2 3.32E-2 3.49E-2 7.26E-4 0.0 0.0 0.0 17985dft:tabcd 32 40 48 4.10E-2 4.50E-2 4.80E-2 4.43E-2 4.67E-2 4.89E-2 1.02E-3 0.0 0.0 0.0 17986dft:ebf 32 40 48 2.50E-2 2.77E-2 3.00E-2 2.81E-2 2.94E-2 3.08E-2 6.42E-4 0.0 0.0 0.0 17987dft:excf 32 40 48 2.10E-2 2.15E-2 2.20E-2 1.97E-2 2.08E-2 2.18E-2 4.54E-4 0.0 0.0 0.0 17988dft:diag 5 5 5 1.00E-3 1.00E-3 1.00E-3 6.98E-4 6.99E-4 6.99E-4 1.40E-4 0.0 0.0 0.0 17989dft:vcoul 4 4 4 0.0 0.0 0.0 3.10E-5 3.20E-5 3.31E-5 8.29E-6 0.0 0.0 0.0 17990dft:bld12 4 4 4 0.0 0.0 0.0 5.04E-4 5.06E-4 5.07E-4 1.27E-4 0.0 0.0 0.0 17991dft:diis 4 4 4 0.0 0.0 0.0 1.69E-3 1.70E-3 1.70E-3 4.25E-4 0.0 0.0 0.0 17992dft:fockb 4 4 4 0.51 0.51 0.51 0.51 0.51 0.51 0.13 0.0 0.0 0.0 17993dft:dgemm 33 33 33 0.0 0.0 0.0 1.28E-3 1.32E-3 1.34E-3 4.05E-5 0.0 0.0 0.0 17994dft:scfen 1 1 1 1.00E-3 2.25E-3 4.00E-3 4.50E-3 4.50E-3 4.50E-3 4.50E-3 0.0 0.0 0.0 17995dft:scf 1 1 1 0.64 0.64 0.65 0.65 0.65 0.65 0.65 0.0 0.0 0.0 17996dft:total 1 1 1 0.66 0.66 0.67 0.67 0.67 0.67 0.67 0.0 0.0 0.0 17997 17998 The average no. of pstat calls per process was 2.26D+02 17999 with a timing overhead of 4.52D-05s 18000 18001 18002 Task times cpu: 0.7s wall: 0.7s 18003 18004 18005 NWChem Input Module 18006 ------------------- 18007 18008 18009 18010 NWChem DFT Module 18011 ----------------- 18012 18013 18014 18015 18016 Summary of "ao basis" -> "ao basis" (cartesian) 18017 ------------------------------------------------------------------------------ 18018 Tag Description Shells Functions and Types 18019 ---------------- ------------------------------ ------ --------------------- 18020 Kr user specified 11 29 5s4p2d 18021 18022 18023 Caching 1-el integrals 18024 18025 General Information 18026 ------------------- 18027 SCF calculation type: DFT 18028 Wavefunction type: closed shell. 18029 No. of atoms : 1 18030 No. of electrons : 36 18031 Alpha electrons : 18 18032 Beta electrons : 18 18033 Charge : 0 18034 Spin multiplicity: 1 18035 Use of symmetry is: off; symmetry adaption is: off 18036 Maximum number of iterations: 30 18037 AO basis - number of functions: 29 18038 number of shells: 11 18039 Convergence on energy requested: 1.00D-06 18040 Convergence on density requested: 1.00D-05 18041 Convergence on gradient requested: 5.00D-04 18042 18043 XC Information 18044 -------------- 18045 Slater Exchange Functional 1.000 local 18046 VWN V Correlation Functional 1.000 local 18047 18048 Grid Information 18049 ---------------- 18050 Grid used for XC integration: medium 18051 Radial quadrature: Mura-Knowles 18052 Angular quadrature: Lebedev. 18053 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 18054 --- ---------- --------- --------- --------- 18055 Kr 1.15 112 5.0 590 18056 Grid pruning is: on 18057 Number of quadrature shells: 112 18058 Spatial weights used: Erf1 18059 18060 Convergence Information 18061 ----------------------- 18062 Convergence aids based upon iterative change in 18063 total energy or number of iterations. 18064 Levelshifting, if invoked, occurs when the 18065 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 18066 DIIS, if invoked, will attempt to extrapolate 18067 using up to (NFOCK): 10 stored Fock matrices. 18068 18069 Damping( 0%) Levelshifting(0.5) DIIS 18070 --------------- ------------------- --------------- 18071 dE on: start ASAP start 18072 dE off: 2 iters 30 iters 30 iters 18073 18074 18075 Screening Tolerance Information 18076 ------------------------------- 18077 Density screening/tol_rho: 1.00D-10 18078 AO Gaussian exp screening on grid/accAOfunc: 14 18079 CD Gaussian exp screening on grid/accCDfunc: 20 18080 XC Gaussian exp screening on grid/accXCfunc: 20 18081 Schwarz screening/accCoul: 1.00D-08 18082 18083 ================================== 18084 === Current Density Functional === 18085 ================================== 18086 18087 1.00000000 Hartree-Fock Exchange 18088 1.00000000 PBE Correlation (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) 18089 18090 Superposition of Atomic Density Guess 18091 ------------------------------------- 18092 18093 Sum of atomic energies: -2751.43658543 18094 18095 Non-variational initial energy 18096 ------------------------------ 18097 18098 Total energy = -2751.436585 18099 1-e energy = -3827.731820 18100 2-e energy = 1076.295235 18101 HOMO = -0.525439 18102 LUMO = 0.441898 18103 18104 Time after variat. SCF: 33.6 18105 Time prior to 1st pass: 33.6 18106 18107 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 18108 Record size in doubles = 12289 No. of grid_pts per rec = 3070 18109 Max. records in memory = 7 Max. recs in file = 253312716 18110 18111 18112 Memory utilization after 1st SCF pass: 18113 Heap Space remaining (MW): 13.02 13016800 18114 Stack Space remaining (MW): 13.11 13106953 18115 18116 convergence iter energy DeltaE RMS-Dens Diis-err time 18117 ---------------- ----- ----------------- --------- --------- --------- ------ 18118 d= 0,ls=0.0,diis 1 -2753.2024443788 -2.75D+03 4.57D-03 6.13D-03 33.7 18119 d= 0,ls=0.0,diis 2 -2753.2033363577 -8.92D-04 6.24D-04 3.94D-04 33.9 18120 d= 0,ls=0.0,diis 3 -2753.2033626933 -2.63D-05 1.14D-04 4.58D-06 34.0 18121 d= 0,ls=0.0,diis 4 -2753.2033632924 -5.99D-07 8.52D-06 3.16D-08 34.1 18122 18123 18124 Total DFT energy = -2753.203363292429 18125 One electron energy = -3828.746676970510 18126 Coulomb energy = 1170.954353115922 18127 Exchange-Corr. energy = -95.411039437841 18128 Nuclear repulsion energy = 0.000000000000 18129 18130 Numeric. integr. density = 35.999999988143 18131 18132 Total iterative time = 0.5s 18133 18134 18135 18136 DFT Final Molecular Orbital Analysis 18137 ------------------------------------ 18138 18139 Vector 8 Occ=2.000000D+00 E=-8.422558D+00 18140 MO Center= 2.3D-15, 2.4D-15, 4.1D-15, r^2= 9.7D-02 18141 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18142 ----- ------------ --------------- ----- ------------ --------------- 18143 9 0.681033 1 Kr px 10 0.677812 1 Kr py 18144 11 0.522087 1 Kr pz 6 -0.281323 1 Kr px 18145 7 -0.279993 1 Kr py 8 -0.215665 1 Kr pz 18146 18147 Vector 9 Occ=2.000000D+00 E=-8.422558D+00 18148 MO Center= 1.1D-14, 9.8D-15, 8.8D-15, r^2= 9.7D-02 18149 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18150 ----- ------------ --------------- ----- ------------ --------------- 18151 11 0.863006 1 Kr pz 9 -0.671514 1 Kr px 18152 8 -0.356494 1 Kr pz 6 0.277391 1 Kr px 18153 18154 Vector 10 Occ=2.000000D+00 E=-3.895413D+00 18155 MO Center= -4.4D-15, -3.1D-15, -1.5D-14, r^2= 1.1D-01 18156 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18157 ----- ------------ --------------- ----- ------------ --------------- 18158 23 0.938349 1 Kr dzz 18 -0.623593 1 Kr dxx 18159 22 0.456133 1 Kr dyz 21 -0.314756 1 Kr dyy 18160 18161 Vector 11 Occ=2.000000D+00 E=-3.895413D+00 18162 MO Center= -2.0D-15, 4.3D-16, -1.6D-15, r^2= 1.1D-01 18163 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18164 ----- ------------ --------------- ----- ------------ --------------- 18165 22 1.241024 1 Kr dyz 20 -0.727120 1 Kr dxz 18166 18 0.512394 1 Kr dxx 21 -0.367109 1 Kr dyy 18167 19 0.255205 1 Kr dxy 18168 18169 Vector 12 Occ=2.000000D+00 E=-3.895413D+00 18170 MO Center= -1.6D-15, -1.0D-14, 1.0D-15, r^2= 1.1D-01 18171 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18172 ----- ------------ --------------- ----- ------------ --------------- 18173 19 1.232686 1 Kr dxy 22 -0.882617 1 Kr dyz 18174 21 -0.431209 1 Kr dyy 20 -0.319205 1 Kr dxz 18175 18 0.271679 1 Kr dxx 23 0.159530 1 Kr dzz 18176 18177 Vector 13 Occ=2.000000D+00 E=-3.895413D+00 18178 MO Center= -1.1D-14, -1.5D-14, -5.1D-15, r^2= 1.1D-01 18179 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18180 ----- ------------ --------------- ----- ------------ --------------- 18181 19 1.103564 1 Kr dxy 21 0.699457 1 Kr dyy 18182 22 0.494373 1 Kr dyz 18 -0.450630 1 Kr dxx 18183 23 -0.248827 1 Kr dzz 18184 18185 Vector 14 Occ=2.000000D+00 E=-3.895413D+00 18186 MO Center= -1.5D-14, -5.9D-15, -1.4D-14, r^2= 1.1D-01 18187 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18188 ----- ------------ --------------- ----- ------------ --------------- 18189 20 1.525040 1 Kr dxz 22 0.446325 1 Kr dyz 18190 19 0.395977 1 Kr dxy 21 -0.285048 1 Kr dyy 18191 18 0.248959 1 Kr dxx 18192 18193 Vector 15 Occ=2.000000D+00 E=-1.195964D+00 18194 MO Center= -8.0D-14, -7.8D-14, -7.8D-14, r^2= 8.4D-01 18195 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18196 ----- ------------ --------------- ----- ------------ --------------- 18197 4 0.645857 1 Kr s 3 0.470234 1 Kr s 18198 5 -0.433261 1 Kr s 2 0.164825 1 Kr s 18199 18200 Vector 16 Occ=2.000000D+00 E=-5.643460D-01 18201 MO Center= -4.7D-14, 2.4D-13, 3.2D-13, r^2= 1.2D+00 18202 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18203 ----- ------------ --------------- ----- ------------ --------------- 18204 14 0.712029 1 Kr pz 13 0.508999 1 Kr py 18205 11 0.327239 1 Kr pz 10 0.233929 1 Kr py 18206 17 0.206203 1 Kr pz 12 -0.173233 1 Kr px 18207 18208 Vector 17 Occ=2.000000D+00 E=-5.643460D-01 18209 MO Center= 4.1D-13, 4.9D-14, 1.0D-13, r^2= 1.2D+00 18210 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18211 ----- ------------ --------------- ----- ------------ --------------- 18212 12 0.873519 1 Kr px 9 0.401458 1 Kr px 18213 15 0.252970 1 Kr px 14 0.173280 1 Kr pz 18214 18215 Vector 18 Occ=2.000000D+00 E=-5.643460D-01 18216 MO Center= 3.1D-14, 1.1D-13, -3.2D-14, r^2= 1.2D+00 18217 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18218 ----- ------------ --------------- ----- ------------ --------------- 18219 13 0.730740 1 Kr py 14 -0.508983 1 Kr pz 18220 10 0.335838 1 Kr py 11 -0.233922 1 Kr pz 18221 16 0.211622 1 Kr py 18222 18223 Vector 19 Occ=0.000000D+00 E= 4.250468D-01 18224 MO Center= 7.6D-13, 1.8D-12, -1.5D-11, r^2= 3.6D+00 18225 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18226 ----- ------------ --------------- ----- ------------ --------------- 18227 17 1.262552 1 Kr pz 14 -1.088737 1 Kr pz 18228 11 -0.353536 1 Kr pz 16 -0.155768 1 Kr py 18229 18230 Vector 20 Occ=0.000000D+00 E= 4.250468D-01 18231 MO Center= 3.7D-12, -1.4D-11, -1.5D-12, r^2= 3.6D+00 18232 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18233 ----- ------------ --------------- ----- ------------ --------------- 18234 16 1.225933 1 Kr py 13 -1.057159 1 Kr py 18235 10 -0.343282 1 Kr py 15 -0.318658 1 Kr px 18236 12 0.274788 1 Kr px 18237 18238 Vector 21 Occ=0.000000D+00 E= 4.250468D-01 18239 MO Center= -2.3D-11, -5.7D-12, -1.9D-12, r^2= 3.6D+00 18240 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18241 ----- ------------ --------------- ----- ------------ --------------- 18242 15 1.231567 1 Kr px 12 -1.062018 1 Kr px 18243 9 -0.344860 1 Kr px 16 0.308908 1 Kr py 18244 13 -0.266380 1 Kr py 18245 18246 Vector 22 Occ=0.000000D+00 E= 4.308248D-01 18247 MO Center= 1.8D-11, 1.8D-11, 1.8D-11, r^2= 2.8D+00 18248 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18249 ----- ------------ --------------- ----- ------------ --------------- 18250 5 3.633647 1 Kr s 4 1.895276 1 Kr s 18251 24 -0.753262 1 Kr dxx 27 -0.753262 1 Kr dyy 18252 29 -0.753262 1 Kr dzz 3 -0.326608 1 Kr s 18253 2 0.188324 1 Kr s 18254 18255 Vector 23 Occ=0.000000D+00 E= 6.657515D-01 18256 MO Center= -3.7D-14, -3.3D-14, -4.7D-14, r^2= 1.2D+00 18257 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18258 ----- ------------ --------------- ----- ------------ --------------- 18259 26 1.233258 1 Kr dxz 28 0.781892 1 Kr dyz 18260 25 0.761559 1 Kr dxy 24 -0.328650 1 Kr dxx 18261 29 0.306208 1 Kr dzz 20 -0.268432 1 Kr dxz 18262 22 -0.170187 1 Kr dyz 19 -0.165762 1 Kr dxy 18263 18264 Vector 24 Occ=0.000000D+00 E= 6.657515D-01 18265 MO Center= -1.7D-14, -3.9D-14, -5.4D-15, r^2= 1.2D+00 18266 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18267 ----- ------------ --------------- ----- ------------ --------------- 18268 27 0.983734 1 Kr dyy 24 -0.655873 1 Kr dxx 18269 29 -0.327861 1 Kr dzz 25 -0.323693 1 Kr dxy 18270 21 -0.214121 1 Kr dyy 18271 18272 Vector 25 Occ=0.000000D+00 E= 6.657515D-01 18273 MO Center= -2.2D-14, 3.4D-15, -2.6D-14, r^2= 1.2D+00 18274 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18275 ----- ------------ --------------- ----- ------------ --------------- 18276 29 0.868409 1 Kr dzz 24 -0.702273 1 Kr dxx 18277 26 -0.539258 1 Kr dxz 28 -0.514536 1 Kr dyz 18278 23 -0.189019 1 Kr dzz 27 -0.166135 1 Kr dyy 18279 18 0.152857 1 Kr dxx 18280 18281 Vector 26 Occ=0.000000D+00 E= 6.657515D-01 18282 MO Center= 5.2D-15, -3.4D-14, -1.6D-14, r^2= 1.2D+00 18283 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18284 ----- ------------ --------------- ----- ------------ --------------- 18285 28 1.373216 1 Kr dyz 25 -0.930845 1 Kr dxy 18286 26 -0.448377 1 Kr dxz 22 -0.298896 1 Kr dyz 18287 29 0.230307 1 Kr dzz 19 0.202609 1 Kr dxy 18288 18289 Vector 27 Occ=0.000000D+00 E= 6.657515D-01 18290 MO Center= -3.6D-14, -4.9D-15, -1.3D-14, r^2= 1.2D+00 18291 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18292 ----- ------------ --------------- ----- ------------ --------------- 18293 25 1.246662 1 Kr dxy 26 -1.050247 1 Kr dxz 18294 28 0.595624 1 Kr dyz 19 -0.271350 1 Kr dxy 18295 20 0.228598 1 Kr dxz 29 -0.174659 1 Kr dzz 18296 18297 Vector 28 Occ=0.000000D+00 E= 2.066875D+00 18298 MO Center= -1.1D-15, -1.1D-15, -1.2D-15, r^2= 1.7D+00 18299 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18300 ----- ------------ --------------- ----- ------------ --------------- 18301 5 3.956923 1 Kr s 24 -1.956439 1 Kr dxx 18302 27 -1.956439 1 Kr dyy 29 -1.956439 1 Kr dzz 18303 3 -0.927895 1 Kr s 4 -0.573194 1 Kr s 18304 2 -0.165634 1 Kr s 18305 18306 ----------------------- 18307 Performance information 18308 ----------------------- 18309 18310 Timer overhead = 4.00D-07 seconds/call 18311 18312 Nr. of calls CPU time (s) Wall time (s) GFlops 18313 --------------- ------------------- ------------------------------ ------------------- 18314Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 18315dft: 1-e 4 4 4 0.0 0.0 0.0 1.98E-4 2.00E-4 2.02E-4 5.05E-5 0.0 0.0 0.0 18316dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 18317dft: xc 4 4 4 0.50 0.50 0.50 0.51 0.51 0.51 0.13 0.0 0.0 0.0 18318dft:xcrho 36 40 44 3.20E-2 3.35E-2 3.50E-2 3.22E-2 3.36E-2 3.53E-2 8.02E-4 0.0 0.0 0.0 18319dft:tabcd 36 40 44 4.30E-2 4.62E-2 4.80E-2 4.61E-2 4.67E-2 4.80E-2 1.09E-3 0.0 0.0 0.0 18320dft:ebf 36 40 44 2.80E-2 3.00E-2 3.30E-2 2.76E-2 2.93E-2 3.11E-2 7.07E-4 0.0 0.0 0.0 18321dft:excf 36 40 44 1.20E-2 1.40E-2 1.60E-2 1.29E-2 1.38E-2 1.48E-2 3.37E-4 0.0 0.0 0.0 18322dft:diag 5 5 5 0.0 0.0 0.0 6.72E-4 6.73E-4 6.74E-4 1.35E-4 0.0 0.0 0.0 18323dft:vcoul 4 4 4 0.0 0.0 0.0 3.03E-5 3.18E-5 3.24E-5 8.11E-6 0.0 0.0 0.0 18324dft:bld12 4 4 4 0.0 7.50E-4 1.00E-3 5.11E-4 5.12E-4 5.13E-4 1.28E-4 0.0 0.0 0.0 18325dft:diis 4 4 4 1.00E-3 1.50E-3 2.00E-3 1.72E-3 1.72E-3 1.72E-3 4.29E-4 0.0 0.0 0.0 18326dft:fockb 4 4 4 0.50 0.50 0.50 0.51 0.51 0.51 0.13 0.0 0.0 0.0 18327dft:dgemm 33 33 33 0.0 7.50E-4 1.00E-3 1.29E-3 1.33E-3 1.34E-3 4.07E-5 0.0 0.0 0.0 18328dft:scfen 1 1 1 1.00E-3 2.25E-3 4.00E-3 4.55E-3 4.55E-3 4.55E-3 4.55E-3 0.0 0.0 0.0 18329dft:scf 1 1 1 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.0 0.0 0.0 18330dft:total 1 1 1 0.65 0.66 0.66 0.67 0.67 0.67 0.67 0.0 0.0 0.0 18331 18332 The average no. of pstat calls per process was 2.26D+02 18333 with a timing overhead of 9.04D-05s 18334 18335 18336 Task times cpu: 0.7s wall: 0.7s 18337 18338 18339 NWChem Input Module 18340 ------------------- 18341 18342 18343 18344 NWChem DFT Module 18345 ----------------- 18346 18347 18348 18349 18350 Summary of "ao basis" -> "ao basis" (cartesian) 18351 ------------------------------------------------------------------------------ 18352 Tag Description Shells Functions and Types 18353 ---------------- ------------------------------ ------ --------------------- 18354 Kr user specified 11 29 5s4p2d 18355 18356 18357 Caching 1-el integrals 18358 18359 General Information 18360 ------------------- 18361 SCF calculation type: DFT 18362 Wavefunction type: closed shell. 18363 No. of atoms : 1 18364 No. of electrons : 36 18365 Alpha electrons : 18 18366 Beta electrons : 18 18367 Charge : 0 18368 Spin multiplicity: 1 18369 Use of symmetry is: off; symmetry adaption is: off 18370 Maximum number of iterations: 30 18371 AO basis - number of functions: 29 18372 number of shells: 11 18373 Convergence on energy requested: 1.00D-06 18374 Convergence on density requested: 1.00D-05 18375 Convergence on gradient requested: 5.00D-04 18376 18377 XC Information 18378 -------------- 18379 Slater Exchange Functional 1.000 local 18380 VWN V Correlation Functional 1.000 local 18381 18382 Grid Information 18383 ---------------- 18384 Grid used for XC integration: medium 18385 Radial quadrature: Mura-Knowles 18386 Angular quadrature: Lebedev. 18387 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 18388 --- ---------- --------- --------- --------- 18389 Kr 1.15 112 5.0 590 18390 Grid pruning is: on 18391 Number of quadrature shells: 112 18392 Spatial weights used: Erf1 18393 18394 Convergence Information 18395 ----------------------- 18396 Convergence aids based upon iterative change in 18397 total energy or number of iterations. 18398 Levelshifting, if invoked, occurs when the 18399 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 18400 DIIS, if invoked, will attempt to extrapolate 18401 using up to (NFOCK): 10 stored Fock matrices. 18402 18403 Damping( 0%) Levelshifting(0.5) DIIS 18404 --------------- ------------------- --------------- 18405 dE on: start ASAP start 18406 dE off: 2 iters 30 iters 30 iters 18407 18408 18409 Screening Tolerance Information 18410 ------------------------------- 18411 Density screening/tol_rho: 1.00D-10 18412 AO Gaussian exp screening on grid/accAOfunc: 14 18413 CD Gaussian exp screening on grid/accCDfunc: 20 18414 XC Gaussian exp screening on grid/accXCfunc: 20 18415 Schwarz screening/accCoul: 1.00D-08 18416 18417 ================================== 18418 === Current Density Functional === 18419 ================================== 18420 18421 1.00000000 Hartree-Fock Exchange 18422 1.00000000 PKZB Correlation (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) 18423 18424 Superposition of Atomic Density Guess 18425 ------------------------------------- 18426 18427 Sum of atomic energies: -2751.43658543 18428 18429 Non-variational initial energy 18430 ------------------------------ 18431 18432 Total energy = -2751.436585 18433 1-e energy = -3827.731820 18434 2-e energy = 1076.295235 18435 HOMO = -0.525439 18436 LUMO = 0.441898 18437 18438 Time after variat. SCF: 34.3 18439 Time prior to 1st pass: 34.3 18440 18441 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 18442 Record size in doubles = 12289 No. of grid_pts per rec = 3070 18443 Max. records in memory = 7 Max. recs in file = 253312716 18444 18445 18446 Memory utilization after 1st SCF pass: 18447 Heap Space remaining (MW): 13.02 13016800 18448 Stack Space remaining (MW): 13.11 13106953 18449 18450 convergence iter energy DeltaE RMS-Dens Diis-err time 18451 ---------------- ----- ----------------- --------- --------- --------- ------ 18452 d= 0,ls=0.0,diis 1 -2753.2200138820 -2.75D+03 4.44D-03 6.08D-03 34.4 18453 d= 0,ls=0.0,diis 2 -2753.2208721258 -8.58D-04 6.08D-04 3.82D-04 34.5 18454 d= 0,ls=0.0,diis 3 -2753.2208977829 -2.57D-05 1.11D-04 4.50D-06 34.7 18455 d= 0,ls=0.0,diis 4 -2753.2208983818 -5.99D-07 8.79D-06 3.37D-08 34.8 18456 18457 18458 Total DFT energy = -2753.220898381848 18459 One electron energy = -3828.730318538194 18460 Coulomb energy = 1170.937395784581 18461 Exchange-Corr. energy = -95.427975628234 18462 Nuclear repulsion energy = 0.000000000000 18463 18464 Numeric. integr. density = 35.999999988123 18465 18466 Total iterative time = 0.6s 18467 18468 18469 18470 DFT Final Molecular Orbital Analysis 18471 ------------------------------------ 18472 18473 Vector 8 Occ=2.000000D+00 E=-8.423425D+00 18474 MO Center= -3.4D-15, -4.2D-15, 1.6D-15, r^2= 9.7D-02 18475 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18476 ----- ------------ --------------- ----- ------------ --------------- 18477 10 0.715891 1 Kr py 9 0.683346 1 Kr px 18478 11 0.465143 1 Kr pz 7 -0.295721 1 Kr py 18479 6 -0.282277 1 Kr px 8 -0.192142 1 Kr pz 18480 18481 Vector 9 Occ=2.000000D+00 E=-8.423425D+00 18482 MO Center= 1.2D-14, 1.4D-14, 8.6D-15, r^2= 9.7D-02 18483 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18484 ----- ------------ --------------- ----- ------------ --------------- 18485 11 0.924291 1 Kr pz 10 -0.584132 1 Kr py 18486 8 -0.381807 1 Kr pz 7 0.241294 1 Kr py 18487 18488 Vector 10 Occ=2.000000D+00 E=-3.895780D+00 18489 MO Center= -1.3D-14, -1.4D-14, -3.3D-15, r^2= 1.1D-01 18490 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18491 ----- ------------ --------------- ----- ------------ --------------- 18492 18 0.883085 1 Kr dxx 21 -0.757680 1 Kr dyy 18493 22 -0.396809 1 Kr dyz 19 -0.192826 1 Kr dxy 18494 20 -0.192064 1 Kr dxz 18495 18496 Vector 11 Occ=2.000000D+00 E=-3.895780D+00 18497 MO Center= -2.0D-15, -3.2D-15, -1.6D-14, r^2= 1.1D-01 18498 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18499 ----- ------------ --------------- ----- ------------ --------------- 18500 23 0.954307 1 Kr dzz 21 -0.558033 1 Kr dyy 18501 18 -0.396273 1 Kr dxx 22 -0.396571 1 Kr dyz 18502 20 0.179729 1 Kr dxz 19 0.151584 1 Kr dxy 18503 18504 Vector 12 Occ=2.000000D+00 E=-3.895780D+00 18505 MO Center= -8.4D-15, -1.3D-14, -1.1D-14, r^2= 1.1D-01 18506 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18507 ----- ------------ --------------- ----- ------------ --------------- 18508 22 1.480537 1 Kr dyz 20 0.706652 1 Kr dxz 18509 21 -0.300853 1 Kr dyy 18 0.161704 1 Kr dxx 18510 18511 Vector 13 Occ=2.000000D+00 E=-3.895780D+00 18512 MO Center= -4.5D-15, 2.2D-15, -1.2D-14, r^2= 1.1D-01 18513 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18514 ----- ------------ --------------- ----- ------------ --------------- 18515 20 1.549477 1 Kr dxz 22 -0.679555 1 Kr dyz 18516 23 -0.187366 1 Kr dzz 18517 18518 Vector 14 Occ=2.000000D+00 E=-3.895780D+00 18519 MO Center= -1.5D-14, -1.4D-14, -7.5D-16, r^2= 1.1D-01 18520 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18521 ----- ------------ --------------- ----- ------------ --------------- 18522 19 1.703340 1 Kr dxy 18523 18524 Vector 15 Occ=2.000000D+00 E=-1.196417D+00 18525 MO Center= -9.3D-14, -9.5D-14, -9.2D-14, r^2= 8.4D-01 18526 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18527 ----- ------------ --------------- ----- ------------ --------------- 18528 4 0.645264 1 Kr s 3 0.470271 1 Kr s 18529 5 -0.435127 1 Kr s 2 0.164794 1 Kr s 18530 18531 Vector 16 Occ=2.000000D+00 E=-5.645561D-01 18532 MO Center= 8.2D-15, 3.5D-14, 5.0D-14, r^2= 1.2D+00 18533 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18534 ----- ------------ --------------- ----- ------------ --------------- 18535 12 0.662360 1 Kr px 14 -0.577375 1 Kr pz 18536 9 0.304427 1 Kr px 11 -0.265367 1 Kr pz 18537 15 0.192017 1 Kr px 17 -0.167381 1 Kr pz 18538 13 -0.153825 1 Kr py 18539 18540 Vector 17 Occ=2.000000D+00 E=-5.645561D-01 18541 MO Center= 5.8D-14, -2.8D-14, 7.8D-14, r^2= 1.2D+00 18542 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18543 ----- ------------ --------------- ----- ------------ --------------- 18544 13 0.649367 1 Kr py 14 -0.527703 1 Kr pz 18545 12 -0.309188 1 Kr px 10 0.298455 1 Kr py 18546 11 -0.242537 1 Kr pz 16 0.188251 1 Kr py 18547 17 -0.152981 1 Kr pz 18548 18549 Vector 18 Occ=2.000000D+00 E=-5.645561D-01 18550 MO Center= 4.2D-13, 4.8D-13, 3.6D-13, r^2= 1.2D+00 18551 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18552 ----- ------------ --------------- ----- ------------ --------------- 18553 13 0.591951 1 Kr py 12 0.511300 1 Kr px 18554 14 0.428850 1 Kr pz 10 0.272066 1 Kr py 18555 9 0.234998 1 Kr px 11 0.197104 1 Kr pz 18556 16 0.171606 1 Kr py 18557 18558 Vector 19 Occ=0.000000D+00 E= 4.257245D-01 18559 MO Center= -2.8D-11, -5.8D-12, -1.4D-11, r^2= 3.6D+00 18560 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18561 ----- ------------ --------------- ----- ------------ --------------- 18562 15 1.118514 1 Kr px 12 -0.964693 1 Kr px 18563 17 0.562737 1 Kr pz 14 -0.485348 1 Kr pz 18564 9 -0.313267 1 Kr px 16 0.233969 1 Kr py 18565 13 -0.201793 1 Kr py 11 -0.157608 1 Kr pz 18566 18567 Vector 20 Occ=0.000000D+00 E= 4.257245D-01 18568 MO Center= 3.0D-12, 9.5D-13, -6.3D-12, r^2= 3.6D+00 18569 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18570 ----- ------------ --------------- ----- ------------ --------------- 18571 17 1.141602 1 Kr pz 14 -0.984606 1 Kr pz 18572 15 -0.538728 1 Kr px 12 0.464641 1 Kr px 18573 11 -0.319733 1 Kr pz 16 -0.170311 1 Kr py 18574 9 0.150884 1 Kr px 18575 18576 Vector 21 Occ=0.000000D+00 E= 4.257245D-01 18577 MO Center= 3.8D-12, -1.6D-11, -6.6D-13, r^2= 3.6D+00 18578 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18579 ----- ------------ --------------- ----- ------------ --------------- 18580 16 1.240460 1 Kr py 13 -1.069869 1 Kr py 18581 10 -0.347420 1 Kr py 15 -0.284934 1 Kr px 18582 12 0.245749 1 Kr px 18583 18584 Vector 22 Occ=0.000000D+00 E= 4.320456D-01 18585 MO Center= 2.1D-11, 2.1D-11, 2.1D-11, r^2= 2.8D+00 18586 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18587 ----- ------------ --------------- ----- ------------ --------------- 18588 5 3.633687 1 Kr s 4 1.895312 1 Kr s 18589 24 -0.753396 1 Kr dxx 27 -0.753396 1 Kr dyy 18590 29 -0.753396 1 Kr dzz 3 -0.325684 1 Kr s 18591 2 0.188275 1 Kr s 18592 18593 Vector 23 Occ=0.000000D+00 E= 6.674143D-01 18594 MO Center= -3.7D-14, -1.4D-14, -4.3D-14, r^2= 1.2D+00 18595 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18596 ----- ------------ --------------- ----- ------------ --------------- 18597 26 1.690763 1 Kr dxz 25 0.385710 1 Kr dxy 18598 20 -0.368017 1 Kr dxz 29 -0.184614 1 Kr dzz 18599 18600 Vector 24 Occ=0.000000D+00 E= 6.674143D-01 18601 MO Center= -2.8D-14, 7.6D-15, -2.2D-14, r^2= 1.2D+00 18602 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18603 ----- ------------ --------------- ----- ------------ --------------- 18604 25 -0.889063 1 Kr dxy 24 0.814376 1 Kr dxx 18605 29 -0.691308 1 Kr dzz 19 0.193516 1 Kr dxy 18606 18 -0.177260 1 Kr dxx 23 0.150472 1 Kr dzz 18607 18608 Vector 25 Occ=0.000000D+00 E= 6.674143D-01 18609 MO Center= -3.3D-14, -2.5D-14, -3.6D-14, r^2= 1.2D+00 18610 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18611 ----- ------------ --------------- ----- ------------ --------------- 18612 28 1.350403 1 Kr dyz 25 0.949661 1 Kr dxy 18613 26 -0.364936 1 Kr dxz 22 -0.293933 1 Kr dyz 18614 29 -0.288551 1 Kr dzz 19 -0.206706 1 Kr dxy 18615 24 0.190108 1 Kr dxx 18616 18617 Vector 26 Occ=0.000000D+00 E= 6.674143D-01 18618 MO Center= -2.1D-14, -5.0D-14, -2.8D-14, r^2= 1.2D+00 18619 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18620 ----- ------------ --------------- ----- ------------ --------------- 18621 28 0.968794 1 Kr dyz 25 -0.726431 1 Kr dxy 18622 29 0.629632 1 Kr dzz 27 -0.606549 1 Kr dyy 18623 26 0.347567 1 Kr dxz 22 -0.210871 1 Kr dyz 18624 19 0.158117 1 Kr dxy 18625 18626 Vector 27 Occ=0.000000D+00 E= 6.674143D-01 18627 MO Center= -1.5D-14, -5.0D-14, -7.0D-15, r^2= 1.2D+00 18628 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18629 ----- ------------ --------------- ----- ------------ --------------- 18630 25 0.864896 1 Kr dxy 27 -0.795530 1 Kr dyy 18631 24 0.578162 1 Kr dxx 28 -0.579525 1 Kr dyz 18632 29 0.217368 1 Kr dzz 19 -0.188256 1 Kr dxy 18633 21 0.173158 1 Kr dyy 18634 18635 Vector 28 Occ=0.000000D+00 E= 2.069853D+00 18636 MO Center= 3.0D-15, 3.0D-15, 3.0D-15, r^2= 1.7D+00 18637 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18638 ----- ------------ --------------- ----- ------------ --------------- 18639 5 3.956683 1 Kr s 24 -1.956342 1 Kr dxx 18640 27 -1.956342 1 Kr dyy 29 -1.956342 1 Kr dzz 18641 3 -0.928542 1 Kr s 4 -0.572968 1 Kr s 18642 2 -0.165512 1 Kr s 18643 18644 ----------------------- 18645 Performance information 18646 ----------------------- 18647 18648 Timer overhead = 1.00D-07 seconds/call 18649 18650 Nr. of calls CPU time (s) Wall time (s) GFlops 18651 --------------- ------------------- ------------------------------ ------------------- 18652Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 18653dft: 1-e 4 4 4 0.0 0.0 0.0 1.99E-4 2.00E-4 2.02E-4 5.04E-5 0.0 0.0 0.0 18654dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 18655dft: xc 4 4 4 0.55 0.56 0.56 0.56 0.56 0.56 0.14 0.0 0.0 0.0 18656dft:xcrho 32 40 44 7.30E-2 7.67E-2 7.90E-2 7.48E-2 7.66E-2 7.83E-2 1.78E-3 0.0 0.0 0.0 18657dft:tabcd 32 40 44 4.10E-2 4.55E-2 4.90E-2 4.71E-2 4.85E-2 5.09E-2 1.16E-3 0.0 0.0 0.0 18658dft:ebf 32 40 44 2.70E-2 3.07E-2 3.40E-2 2.73E-2 2.92E-2 3.09E-2 7.02E-4 0.0 0.0 0.0 18659dft:excf 32 40 44 1.80E-2 2.17E-2 2.60E-2 1.92E-2 2.05E-2 2.15E-2 4.88E-4 0.0 0.0 0.0 18660dft:diag 5 5 5 0.0 7.50E-4 1.00E-3 6.82E-4 6.83E-4 6.84E-4 1.37E-4 0.0 0.0 0.0 18661dft:vcoul 4 4 4 0.0 0.0 0.0 3.15E-5 3.24E-5 3.34E-5 8.34E-6 0.0 0.0 0.0 18662dft:bld12 4 4 4 0.0 0.0 0.0 5.05E-4 5.06E-4 5.06E-4 1.27E-4 0.0 0.0 0.0 18663dft:diis 4 4 4 9.99E-4 1.00E-3 1.00E-3 1.71E-3 1.71E-3 1.71E-3 4.28E-4 0.0 0.0 0.0 18664dft:fockb 4 4 4 0.55 0.56 0.56 0.56 0.56 0.56 0.14 0.0 0.0 0.0 18665dft:dgemm 33 33 33 9.99E-4 1.00E-3 1.00E-3 1.30E-3 1.34E-3 1.35E-3 4.10E-5 0.0 0.0 0.0 18666dft:scfen 1 1 1 2.00E-3 4.00E-3 5.00E-3 4.63E-3 4.63E-3 4.63E-3 4.63E-3 0.0 0.0 0.0 18667dft:scf 1 1 1 0.69 0.69 0.69 0.70 0.70 0.70 0.70 0.0 0.0 0.0 18668dft:total 1 1 1 0.71 0.71 0.71 0.72 0.72 0.72 0.72 0.0 0.0 0.0 18669 18670 The average no. of pstat calls per process was 2.26D+02 18671 with a timing overhead of 2.26D-05s 18672 18673 18674 Task times cpu: 0.7s wall: 0.7s 18675 18676 18677 NWChem Input Module 18678 ------------------- 18679 18680 18681 18682 NWChem DFT Module 18683 ----------------- 18684 18685 18686 18687 18688 Summary of "ao basis" -> "ao basis" (cartesian) 18689 ------------------------------------------------------------------------------ 18690 Tag Description Shells Functions and Types 18691 ---------------- ------------------------------ ------ --------------------- 18692 Kr user specified 11 29 5s4p2d 18693 18694 18695 Caching 1-el integrals 18696 18697 General Information 18698 ------------------- 18699 SCF calculation type: DFT 18700 Wavefunction type: closed shell. 18701 No. of atoms : 1 18702 No. of electrons : 36 18703 Alpha electrons : 18 18704 Beta electrons : 18 18705 Charge : 0 18706 Spin multiplicity: 1 18707 Use of symmetry is: off; symmetry adaption is: off 18708 Maximum number of iterations: 30 18709 AO basis - number of functions: 29 18710 number of shells: 11 18711 Convergence on energy requested: 1.00D-06 18712 Convergence on density requested: 1.00D-05 18713 Convergence on gradient requested: 5.00D-04 18714 18715 XC Information 18716 -------------- 18717 Slater Exchange Functional 1.000 local 18718 VWN V Correlation Functional 1.000 local 18719 18720 Grid Information 18721 ---------------- 18722 Grid used for XC integration: medium 18723 Radial quadrature: Mura-Knowles 18724 Angular quadrature: Lebedev. 18725 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 18726 --- ---------- --------- --------- --------- 18727 Kr 1.15 112 5.0 590 18728 Grid pruning is: on 18729 Number of quadrature shells: 112 18730 Spatial weights used: Erf1 18731 18732 Convergence Information 18733 ----------------------- 18734 Convergence aids based upon iterative change in 18735 total energy or number of iterations. 18736 Levelshifting, if invoked, occurs when the 18737 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 18738 DIIS, if invoked, will attempt to extrapolate 18739 using up to (NFOCK): 10 stored Fock matrices. 18740 18741 Damping( 0%) Levelshifting(0.5) DIIS 18742 --------------- ------------------- --------------- 18743 dE on: start ASAP start 18744 dE off: 2 iters 30 iters 30 iters 18745 18746 18747 Screening Tolerance Information 18748 ------------------------------- 18749 Density screening/tol_rho: 1.00D-10 18750 AO Gaussian exp screening on grid/accAOfunc: 14 18751 CD Gaussian exp screening on grid/accCDfunc: 20 18752 XC Gaussian exp screening on grid/accXCfunc: 20 18753 Schwarz screening/accCoul: 1.00D-08 18754 18755 ================================== 18756 === Current Density Functional === 18757 ================================== 18758 18759 1.00000000 Hartree-Fock Exchange 18760 1.00000000 SOGGA11 Correlation (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) 18761 18762 Superposition of Atomic Density Guess 18763 ------------------------------------- 18764 18765 Sum of atomic energies: -2751.43658543 18766 18767 Non-variational initial energy 18768 ------------------------------ 18769 18770 Total energy = -2751.436585 18771 1-e energy = -3827.731820 18772 2-e energy = 1076.295235 18773 HOMO = -0.525439 18774 LUMO = 0.441898 18775 18776 Time after variat. SCF: 35.0 18777 Time prior to 1st pass: 35.0 18778 18779 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 18780 Record size in doubles = 12289 No. of grid_pts per rec = 3070 18781 Max. records in memory = 7 Max. recs in file = 253312716 18782 18783 18784 Memory utilization after 1st SCF pass: 18785 Heap Space remaining (MW): 13.02 13016800 18786 Stack Space remaining (MW): 13.11 13106953 18787 18788 convergence iter energy DeltaE RMS-Dens Diis-err time 18789 ---------------- ----- ----------------- --------- --------- --------- ------ 18790 d= 0,ls=0.0,diis 1 -2755.4118111764 -2.76D+03 1.09D-02 2.78D-01 35.1 18791 d= 0,ls=0.0,diis 2 -2755.4167023913 -4.89D-03 1.24D-03 1.02D-03 35.2 18792 d= 0,ls=0.0,diis 3 -2755.4167854510 -8.31D-05 1.67D-04 1.75D-05 35.4 18793 d= 0,ls=0.0,diis 4 -2755.4167874864 -2.04D-06 2.46D-05 4.79D-07 35.5 18794 d= 0,ls=0.0,diis 5 -2755.4167875374 -5.11D-08 4.75D-06 3.02D-09 35.6 18795 18796 18797 Total DFT energy = -2755.416787537435 18798 One electron energy = -3828.797182043754 18799 Coulomb energy = 1171.030114848518 18800 Exchange-Corr. energy = -97.649720342199 18801 Nuclear repulsion energy = 0.000000000000 18802 18803 Numeric. integr. density = 35.999999988390 18804 18805 Total iterative time = 0.6s 18806 18807 18808 18809 DFT Final Molecular Orbital Analysis 18810 ------------------------------------ 18811 18812 Vector 8 Occ=2.000000D+00 E=-8.450532D+00 18813 MO Center= -5.7D-15, -7.1D-17, -1.5D-14, r^2= 9.6D-02 18814 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18815 ----- ------------ --------------- ----- ------------ --------------- 18816 11 1.038372 1 Kr pz 8 -0.428045 1 Kr pz 18817 9 0.341013 1 Kr px 18818 18819 Vector 9 Occ=2.000000D+00 E=-8.450532D+00 18820 MO Center= 1.1D-15, -3.2D-15, -2.1D-15, r^2= 9.6D-02 18821 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18822 ----- ------------ --------------- ----- ------------ --------------- 18823 9 0.757307 1 Kr px 10 -0.731417 1 Kr py 18824 6 -0.312182 1 Kr px 11 -0.303396 1 Kr pz 18825 7 0.301510 1 Kr py 18826 18827 Vector 10 Occ=2.000000D+00 E=-3.880141D+00 18828 MO Center= 3.3D-16, 1.2D-15, 1.4D-15, r^2= 1.1D-01 18829 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18830 ----- ------------ --------------- ----- ------------ --------------- 18831 21 0.831484 1 Kr dyy 23 -0.728110 1 Kr dzz 18832 22 -0.538853 1 Kr dyz 20 -0.366311 1 Kr dxz 18833 19 -0.290159 1 Kr dxy 18834 18835 Vector 11 Occ=2.000000D+00 E=-3.880141D+00 18836 MO Center= 1.1D-15, 1.4D-15, 1.3D-15, r^2= 1.1D-01 18837 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18838 ----- ------------ --------------- ----- ------------ --------------- 18839 20 1.345250 1 Kr dxz 19 0.679718 1 Kr dxy 18840 22 0.549952 1 Kr dyz 21 0.347671 1 Kr dyy 18841 23 -0.269157 1 Kr dzz 18842 18843 Vector 12 Occ=2.000000D+00 E=-3.880141D+00 18844 MO Center= 4.5D-17, -1.3D-16, 6.3D-16, r^2= 1.1D-01 18845 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18846 ----- ------------ --------------- ----- ------------ --------------- 18847 22 1.335027 1 Kr dyz 20 -0.556494 1 Kr dxz 18848 18 0.481811 1 Kr dxx 23 -0.438270 1 Kr dzz 18849 19 -0.170028 1 Kr dxy 18850 18851 Vector 13 Occ=2.000000D+00 E=-3.880141D+00 18852 MO Center= 1.3D-15, 1.6D-15, 2.2D-16, r^2= 1.1D-01 18853 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18854 ----- ------------ --------------- ----- ------------ --------------- 18855 19 1.187751 1 Kr dxy 22 -0.630190 1 Kr dyz 18856 18 0.603150 1 Kr dxx 23 -0.332059 1 Kr dzz 18857 21 -0.271091 1 Kr dyy 20 -0.264860 1 Kr dxz 18858 18859 Vector 14 Occ=2.000000D+00 E=-3.880141D+00 18860 MO Center= 1.2D-15, 1.7D-16, 7.5D-16, r^2= 1.1D-01 18861 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18862 ----- ------------ --------------- ----- ------------ --------------- 18863 19 0.993608 1 Kr dxy 20 -0.805862 1 Kr dxz 18864 18 -0.615029 1 Kr dxx 22 0.448201 1 Kr dyz 18865 21 0.321585 1 Kr dyy 23 0.293444 1 Kr dzz 18866 18867 Vector 15 Occ=2.000000D+00 E=-1.190155D+00 18868 MO Center= 5.2D-14, 5.2D-14, 5.2D-14, r^2= 8.5D-01 18869 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18870 ----- ------------ --------------- ----- ------------ --------------- 18871 4 0.634817 1 Kr s 3 0.432006 1 Kr s 18872 5 -0.372038 1 Kr s 2 0.161811 1 Kr s 18873 18874 Vector 16 Occ=2.000000D+00 E=-5.678956D-01 18875 MO Center= -7.7D-14, 1.5D-14, -1.2D-13, r^2= 1.2D+00 18876 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18877 ----- ------------ --------------- ----- ------------ --------------- 18878 14 0.740242 1 Kr pz 12 0.487023 1 Kr px 18879 11 0.337092 1 Kr pz 9 0.221781 1 Kr px 18880 17 0.211541 1 Kr pz 18881 18882 Vector 17 Occ=2.000000D+00 E=-5.678956D-01 18883 MO Center= -2.1D-14, -1.3D-13, -1.4D-14, r^2= 1.2D+00 18884 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18885 ----- ------------ --------------- ----- ------------ --------------- 18886 13 0.884124 1 Kr py 10 0.402613 1 Kr py 18887 16 0.252658 1 Kr py 18888 18889 Vector 18 Occ=2.000000D+00 E=-5.678956D-01 18890 MO Center= -2.3D-14, -2.1D-15, 9.3D-15, r^2= 1.2D+00 18891 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18892 ----- ------------ --------------- ----- ------------ --------------- 18893 12 0.741183 1 Kr px 14 -0.497431 1 Kr pz 18894 9 0.337520 1 Kr px 11 -0.226520 1 Kr pz 18895 15 0.211810 1 Kr px 18896 18897 Vector 19 Occ=0.000000D+00 E= 4.371591D-01 18898 MO Center= 1.2D-13, -6.0D-13, 6.2D-13, r^2= 3.6D+00 18899 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18900 ----- ------------ --------------- ----- ------------ --------------- 18901 17 -0.915787 1 Kr pz 16 0.866125 1 Kr py 18902 14 0.787961 1 Kr pz 13 -0.745231 1 Kr py 18903 11 0.253802 1 Kr pz 10 -0.240038 1 Kr py 18904 15 -0.187461 1 Kr px 12 0.161295 1 Kr px 18905 18906 Vector 20 Occ=0.000000D+00 E= 4.371591D-01 18907 MO Center= 3.3D-12, 5.6D-12, 4.6D-12, r^2= 3.6D+00 18908 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18909 ----- ------------ --------------- ----- ------------ --------------- 18910 16 0.895604 1 Kr py 13 -0.770595 1 Kr py 18911 17 0.739765 1 Kr pz 14 -0.636508 1 Kr pz 18912 15 0.524043 1 Kr px 12 -0.450897 1 Kr px 18913 10 -0.248208 1 Kr py 11 -0.205019 1 Kr pz 18914 18915 Vector 21 Occ=0.000000D+00 E= 4.371591D-01 18916 MO Center= 1.3D-12, -3.1D-13, -5.6D-13, r^2= 3.6D+00 18917 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18918 ----- ------------ --------------- ----- ------------ --------------- 18919 15 1.146393 1 Kr px 12 -0.986379 1 Kr px 18920 17 -0.487916 1 Kr pz 14 0.419812 1 Kr pz 18921 9 -0.317712 1 Kr px 16 -0.267771 1 Kr py 18922 13 0.230396 1 Kr py 18923 18924 Vector 22 Occ=0.000000D+00 E= 4.517067D-01 18925 MO Center= -4.7D-12, -4.7D-12, -4.6D-12, r^2= 2.8D+00 18926 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18927 ----- ------------ --------------- ----- ------------ --------------- 18928 5 3.725101 1 Kr s 4 1.881843 1 Kr s 18929 24 -0.799377 1 Kr dxx 27 -0.799377 1 Kr dyy 18930 29 -0.799377 1 Kr dzz 3 -0.345876 1 Kr s 18931 2 0.183447 1 Kr s 18932 18933 Vector 23 Occ=0.000000D+00 E= 6.452874D-01 18934 MO Center= 4.6D-15, 1.2D-14, 7.5D-15, r^2= 1.2D+00 18935 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18936 ----- ------------ --------------- ----- ------------ --------------- 18937 28 1.254856 1 Kr dyz 26 0.692212 1 Kr dxz 18938 27 0.530623 1 Kr dyy 25 0.445758 1 Kr dxy 18939 24 -0.335753 1 Kr dxx 22 -0.270980 1 Kr dyz 18940 29 -0.194870 1 Kr dzz 18941 18942 Vector 24 Occ=0.000000D+00 E= 6.452874D-01 18943 MO Center= -1.5D-15, 2.2D-15, 6.9D-16, r^2= 1.2D+00 18944 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18945 ----- ------------ --------------- ----- ------------ --------------- 18946 28 1.200725 1 Kr dyz 26 -0.799803 1 Kr dxz 18947 27 -0.576301 1 Kr dyy 24 0.386822 1 Kr dxx 18948 22 -0.259290 1 Kr dyz 29 0.189479 1 Kr dzz 18949 20 0.172713 1 Kr dxz 18950 18951 Vector 25 Occ=0.000000D+00 E= 6.452874D-01 18952 MO Center= 1.1D-14, 3.1D-15, 8.9D-15, r^2= 1.2D+00 18953 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18954 ----- ------------ --------------- ----- ------------ --------------- 18955 26 1.409045 1 Kr dxz 27 -0.605127 1 Kr dyy 18956 24 0.376741 1 Kr dxx 20 -0.304276 1 Kr dxz 18957 29 0.228387 1 Kr dzz 18958 18959 Vector 26 Occ=0.000000D+00 E= 6.452874D-01 18960 MO Center= 3.9D-15, 6.0D-15, -1.2D-15, r^2= 1.2D+00 18961 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18962 ----- ------------ --------------- ----- ------------ --------------- 18963 25 1.695259 1 Kr dxy 19 -0.366083 1 Kr dxy 18964 28 -0.308033 1 Kr dyz 27 -0.195967 1 Kr dyy 18965 29 0.169674 1 Kr dzz 18966 18967 Vector 27 Occ=0.000000D+00 E= 6.452874D-01 18968 MO Center= 6.8D-15, 1.4D-15, 8.8D-15, r^2= 1.2D+00 18969 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18970 ----- ------------ --------------- ----- ------------ --------------- 18971 29 0.940314 1 Kr dzz 24 -0.796261 1 Kr dxx 18972 23 -0.203056 1 Kr dzz 25 -0.186423 1 Kr dxy 18973 18 0.171948 1 Kr dxx 18974 18975 Vector 28 Occ=0.000000D+00 E= 2.086098D+00 18976 MO Center= 3.7D-15, 3.6D-15, 3.6D-15, r^2= 1.6D+00 18977 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18978 ----- ------------ --------------- ----- ------------ --------------- 18979 5 3.879222 1 Kr s 24 -1.938302 1 Kr dxx 18980 27 -1.938302 1 Kr dyy 29 -1.938302 1 Kr dzz 18981 3 -0.918268 1 Kr s 4 -0.630968 1 Kr s 18982 2 -0.172028 1 Kr s 18983 18984 ----------------------- 18985 Performance information 18986 ----------------------- 18987 18988 Timer overhead = 3.00D-07 seconds/call 18989 18990 Nr. of calls CPU time (s) Wall time (s) GFlops 18991 --------------- ------------------- ------------------------------ ------------------- 18992Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 18993dft: 1-e 5 5 5 0.0 0.0 0.0 2.47E-4 2.49E-4 2.50E-4 5.00E-5 0.0 0.0 0.0 18994dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 18995dft: xc 5 5 5 0.62 0.63 0.63 0.63 0.63 0.63 0.13 0.0 0.0 0.0 18996dft:xcrho 45 50 55 4.00E-2 4.22E-2 4.40E-2 3.97E-2 4.16E-2 4.37E-2 7.95E-4 0.0 0.0 0.0 18997dft:tabcd 45 50 55 5.40E-2 5.87E-2 6.50E-2 5.79E-2 5.91E-2 6.08E-2 1.11E-3 0.0 0.0 0.0 18998dft:ebf 45 50 55 3.30E-2 3.80E-2 4.30E-2 3.45E-2 3.67E-2 3.86E-2 7.02E-4 0.0 0.0 0.0 18999dft:excf 45 50 55 1.30E-2 1.57E-2 1.80E-2 1.67E-2 1.79E-2 1.90E-2 3.45E-4 0.0 0.0 0.0 19000dft:diag 6 6 6 0.0 0.0 0.0 8.13E-4 8.14E-4 8.14E-4 1.36E-4 0.0 0.0 0.0 19001dft:vcoul 5 5 5 0.0 0.0 0.0 3.81E-5 3.94E-5 4.12E-5 8.25E-6 0.0 0.0 0.0 19002dft:bld12 5 5 5 0.0 0.0 0.0 6.44E-4 6.45E-4 6.46E-4 1.29E-4 0.0 0.0 0.0 19003dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 2.16E-3 2.16E-3 2.16E-3 4.32E-4 0.0 0.0 0.0 19004dft:fockb 5 5 5 0.62 0.63 0.63 0.63 0.63 0.63 0.13 0.0 0.0 0.0 19005dft:dgemm 41 41 41 1.00E-3 1.75E-3 2.00E-3 1.61E-3 1.66E-3 1.68E-3 4.11E-5 0.0 0.0 0.0 19006dft:scfen 1 1 1 2.00E-3 2.75E-3 5.00E-3 4.63E-3 4.63E-3 4.63E-3 4.63E-3 0.0 0.0 0.0 19007dft:scf 1 1 1 0.76 0.76 0.77 0.77 0.77 0.77 0.77 0.0 0.0 0.0 19008dft:total 1 1 1 0.78 0.78 0.79 0.80 0.80 0.80 0.80 0.0 0.0 0.0 19009 19010 The average no. of pstat calls per process was 2.81D+02 19011 with a timing overhead of 8.43D-05s 19012 19013 19014 Task times cpu: 0.8s wall: 0.8s 19015 19016 19017 NWChem Input Module 19018 ------------------- 19019 19020 19021 19022 NWChem DFT Module 19023 ----------------- 19024 19025 19026 19027 19028 Summary of "ao basis" -> "ao basis" (cartesian) 19029 ------------------------------------------------------------------------------ 19030 Tag Description Shells Functions and Types 19031 ---------------- ------------------------------ ------ --------------------- 19032 Kr user specified 11 29 5s4p2d 19033 19034 19035 Caching 1-el integrals 19036 19037 General Information 19038 ------------------- 19039 SCF calculation type: DFT 19040 Wavefunction type: closed shell. 19041 No. of atoms : 1 19042 No. of electrons : 36 19043 Alpha electrons : 18 19044 Beta electrons : 18 19045 Charge : 0 19046 Spin multiplicity: 1 19047 Use of symmetry is: off; symmetry adaption is: off 19048 Maximum number of iterations: 30 19049 AO basis - number of functions: 29 19050 number of shells: 11 19051 Convergence on energy requested: 1.00D-06 19052 Convergence on density requested: 1.00D-05 19053 Convergence on gradient requested: 5.00D-04 19054 19055 XC Information 19056 -------------- 19057 Slater Exchange Functional 1.000 local 19058 VWN V Correlation Functional 1.000 local 19059 19060 Grid Information 19061 ---------------- 19062 Grid used for XC integration: medium 19063 Radial quadrature: Mura-Knowles 19064 Angular quadrature: Lebedev. 19065 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 19066 --- ---------- --------- --------- --------- 19067 Kr 1.15 112 5.0 590 19068 Grid pruning is: on 19069 Number of quadrature shells: 112 19070 Spatial weights used: Erf1 19071 19072 Convergence Information 19073 ----------------------- 19074 Convergence aids based upon iterative change in 19075 total energy or number of iterations. 19076 Levelshifting, if invoked, occurs when the 19077 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 19078 DIIS, if invoked, will attempt to extrapolate 19079 using up to (NFOCK): 10 stored Fock matrices. 19080 19081 Damping( 0%) Levelshifting(0.5) DIIS 19082 --------------- ------------------- --------------- 19083 dE on: start ASAP start 19084 dE off: 2 iters 30 iters 30 iters 19085 19086 19087 Screening Tolerance Information 19088 ------------------------------- 19089 Density screening/tol_rho: 1.00D-10 19090 AO Gaussian exp screening on grid/accAOfunc: 14 19091 CD Gaussian exp screening on grid/accCDfunc: 20 19092 XC Gaussian exp screening on grid/accXCfunc: 20 19093 Schwarz screening/accCoul: 1.00D-08 19094 19095 ================================== 19096 === Current Density Functional === 19097 ================================== 19098 19099 1.00000000 Hartree-Fock Exchange 19100 1.00000000 SOGGA11-X Correlation (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) 19101 19102 Superposition of Atomic Density Guess 19103 ------------------------------------- 19104 19105 Sum of atomic energies: -2751.43658543 19106 19107 Non-variational initial energy 19108 ------------------------------ 19109 19110 Total energy = -2751.436585 19111 1-e energy = -3827.731820 19112 2-e energy = 1076.295235 19113 HOMO = -0.525439 19114 LUMO = 0.441898 19115 19116 Time after variat. SCF: 35.8 19117 Time prior to 1st pass: 35.8 19118 19119 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 19120 Record size in doubles = 12289 No. of grid_pts per rec = 3070 19121 Max. records in memory = 7 Max. recs in file = 253312716 19122 19123 19124 Memory utilization after 1st SCF pass: 19125 Heap Space remaining (MW): 13.02 13016800 19126 Stack Space remaining (MW): 13.11 13106953 19127 19128 convergence iter energy DeltaE RMS-Dens Diis-err time 19129 ---------------- ----- ----------------- --------- --------- --------- ------ 19130 d= 0,ls=0.0,diis 1 -2755.1523736645 -2.76D+03 6.25D-03 2.04D-01 35.9 19131 d= 0,ls=0.0,diis 2 -2755.1541918089 -1.82D-03 1.04D-03 7.83D-04 36.0 19132 d= 0,ls=0.0,diis 3 -2755.1542439356 -5.21D-05 1.66D-04 1.48D-05 36.2 19133 d= 0,ls=0.0,diis 4 -2755.1542456284 -1.69D-06 3.03D-05 5.23D-07 36.3 19134 d= 0,ls=0.0,diis 5 -2755.1542456761 -4.77D-08 1.85D-06 7.98D-10 36.4 19135 19136 19137 Total DFT energy = -2755.154245676116 19138 One electron energy = -3829.106055659032 19139 Coulomb energy = 1171.334220936142 19140 Exchange-Corr. energy = -97.382410953226 19141 Nuclear repulsion energy = 0.000000000000 19142 19143 Numeric. integr. density = 35.999999988648 19144 19145 Total iterative time = 0.6s 19146 19147 19148 19149 DFT Final Molecular Orbital Analysis 19150 ------------------------------------ 19151 19152 Vector 8 Occ=2.000000D+00 E=-8.424060D+00 19153 MO Center= 2.5D-15, 3.1D-16, -2.3D-15, r^2= 9.7D-02 19154 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19155 ----- ------------ --------------- ----- ------------ --------------- 19156 9 0.783261 1 Kr px 11 -0.759893 1 Kr pz 19157 6 -0.323467 1 Kr px 8 0.313817 1 Kr pz 19158 19159 Vector 9 Occ=2.000000D+00 E=-8.424060D+00 19160 MO Center= -8.0D-16, 2.2D-15, -7.7D-16, r^2= 9.7D-02 19161 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19162 ----- ------------ --------------- ----- ------------ --------------- 19163 10 0.915978 1 Kr py 9 -0.457820 1 Kr px 19164 11 -0.384204 1 Kr pz 7 -0.378276 1 Kr py 19165 6 0.189068 1 Kr px 8 0.158667 1 Kr pz 19166 19167 Vector 10 Occ=2.000000D+00 E=-3.890386D+00 19168 MO Center= -8.2D-17, 9.1D-17, -2.7D-16, r^2= 1.1D-01 19169 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19170 ----- ------------ --------------- ----- ------------ --------------- 19171 23 0.818040 1 Kr dzz 18 -0.738501 1 Kr dxx 19172 22 -0.514579 1 Kr dyz 19 0.433579 1 Kr dxy 19173 20 0.276321 1 Kr dxz 19174 19175 Vector 11 Occ=2.000000D+00 E=-3.890386D+00 19176 MO Center= -1.8D-16, -3.9D-16, -2.0D-16, r^2= 1.1D-01 19177 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19178 ----- ------------ --------------- ----- ------------ --------------- 19179 21 0.887166 1 Kr dyy 22 0.654745 1 Kr dyz 19180 18 -0.621077 1 Kr dxx 23 -0.266089 1 Kr dzz 19181 20 -0.201851 1 Kr dxz 19182 19183 Vector 12 Occ=2.000000D+00 E=-3.890386D+00 19184 MO Center= -8.9D-17, 4.4D-17, -2.2D-16, r^2= 1.1D-01 19185 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19186 ----- ------------ --------------- ----- ------------ --------------- 19187 20 1.465613 1 Kr dxz 22 -0.583042 1 Kr dyz 19188 23 -0.370919 1 Kr dzz 21 0.307915 1 Kr dyy 19189 19190 Vector 13 Occ=2.000000D+00 E=-3.890386D+00 19191 MO Center= -2.8D-16, -3.2D-16, -3.5D-16, r^2= 1.1D-01 19192 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19193 ----- ------------ --------------- ----- ------------ --------------- 19194 22 1.321532 1 Kr dyz 20 0.701102 1 Kr dxz 19195 19 0.658571 1 Kr dxy 21 -0.312330 1 Kr dyy 19196 23 0.196714 1 Kr dzz 19197 19198 Vector 14 Occ=2.000000D+00 E=-3.890386D+00 19199 MO Center= -3.3D-16, -1.7D-16, 4.7D-17, r^2= 1.1D-01 19200 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19201 ----- ------------ --------------- ----- ------------ --------------- 19202 19 1.524693 1 Kr dxy 20 -0.462892 1 Kr dxz 19203 22 -0.437112 1 Kr dyz 23 -0.272105 1 Kr dzz 19204 18 0.204583 1 Kr dxx 19205 19206 Vector 15 Occ=2.000000D+00 E=-1.193333D+00 19207 MO Center= -6.5D-14, -6.4D-14, -6.4D-14, r^2= 8.4D-01 19208 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19209 ----- ------------ --------------- ----- ------------ --------------- 19210 4 0.647263 1 Kr s 3 0.465964 1 Kr s 19211 5 -0.426013 1 Kr s 2 0.164719 1 Kr s 19212 19213 Vector 16 Occ=2.000000D+00 E=-5.611806D-01 19214 MO Center= -1.2D-14, -1.7D-15, 1.8D-14, r^2= 1.2D+00 19215 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19216 ----- ------------ --------------- ----- ------------ --------------- 19217 14 0.742274 1 Kr pz 12 -0.496570 1 Kr px 19218 11 0.340350 1 Kr pz 9 -0.227689 1 Kr px 19219 17 0.209224 1 Kr pz 19220 19221 Vector 17 Occ=2.000000D+00 E=-5.611806D-01 19222 MO Center= 9.8D-14, -3.7D-14, 6.1D-14, r^2= 1.2D+00 19223 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19224 ----- ------------ --------------- ----- ------------ --------------- 19225 12 0.724653 1 Kr px 14 0.454127 1 Kr pz 19226 9 0.332270 1 Kr px 13 -0.270677 1 Kr py 19227 11 0.208228 1 Kr pz 15 0.204257 1 Kr px 19228 19229 Vector 18 Occ=2.000000D+00 E=-5.611806D-01 19230 MO Center= 3.3D-14, 1.6D-13, 3.9D-14, r^2= 1.2D+00 19231 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19232 ----- ------------ --------------- ----- ------------ --------------- 19233 13 0.851050 1 Kr py 10 0.390227 1 Kr py 19234 16 0.239884 1 Kr py 14 0.217755 1 Kr pz 19235 12 0.181427 1 Kr px 19236 19237 Vector 19 Occ=0.000000D+00 E= 4.383634D-01 19238 MO Center= -1.6D-12, -9.5D-13, -1.3D-12, r^2= 3.6D+00 19239 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19240 ----- ------------ --------------- ----- ------------ --------------- 19241 15 0.898185 1 Kr px 12 -0.771109 1 Kr px 19242 17 0.728682 1 Kr pz 14 -0.625587 1 Kr pz 19243 16 0.536397 1 Kr py 13 -0.460507 1 Kr py 19244 9 -0.249869 1 Kr px 11 -0.202714 1 Kr pz 19245 19246 Vector 20 Occ=0.000000D+00 E= 4.383634D-01 19247 MO Center= 6.5D-14, 2.3D-14, -7.6D-14, r^2= 3.6D+00 19248 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19249 ----- ------------ --------------- ----- ------------ --------------- 19250 17 1.032976 1 Kr pz 14 -0.886830 1 Kr pz 19251 15 -0.721189 1 Kr px 12 0.619154 1 Kr px 19252 11 -0.287367 1 Kr pz 9 0.200630 1 Kr px 19253 16 -0.195657 1 Kr py 13 0.167975 1 Kr py 19254 19255 Vector 21 Occ=0.000000D+00 E= 4.383634D-01 19256 MO Center= 1.8D-13, -3.6D-13, 6.2D-14, r^2= 3.6D+00 19257 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19258 ----- ------------ --------------- ----- ------------ --------------- 19259 16 1.139926 1 Kr py 13 -0.978648 1 Kr py 19260 15 -0.546430 1 Kr px 12 0.469120 1 Kr px 19261 10 -0.317119 1 Kr py 17 -0.165584 1 Kr pz 19262 9 0.152013 1 Kr px 19263 19264 Vector 22 Occ=0.000000D+00 E= 4.484548D-01 19265 MO Center= 1.3D-12, 1.3D-12, 1.3D-12, r^2= 2.8D+00 19266 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19267 ----- ------------ --------------- ----- ------------ --------------- 19268 5 3.595796 1 Kr s 4 1.901810 1 Kr s 19269 24 -0.734164 1 Kr dxx 27 -0.734164 1 Kr dyy 19270 29 -0.734164 1 Kr dzz 3 -0.325645 1 Kr s 19271 2 0.190540 1 Kr s 19272 19273 Vector 23 Occ=0.000000D+00 E= 6.672806D-01 19274 MO Center= -6.1D-15, -8.4D-15, -1.6D-15, r^2= 1.2D+00 19275 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19276 ----- ------------ --------------- ----- ------------ --------------- 19277 27 0.929835 1 Kr dyy 24 -0.801238 1 Kr dxx 19278 28 0.231496 1 Kr dyz 21 -0.202312 1 Kr dyy 19279 18 0.174332 1 Kr dxx 19280 19281 Vector 24 Occ=0.000000D+00 E= 6.672806D-01 19282 MO Center= -2.2D-15, -1.3D-15, -8.4D-15, r^2= 1.2D+00 19283 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19284 ----- ------------ --------------- ----- ------------ --------------- 19285 29 0.968418 1 Kr dzz 24 -0.563599 1 Kr dxx 19286 26 -0.502486 1 Kr dxz 27 -0.404819 1 Kr dyy 19287 23 -0.210707 1 Kr dzz 19288 19289 Vector 25 Occ=0.000000D+00 E= 6.672806D-01 19290 MO Center= -9.7D-16, -7.7D-15, -5.0D-15, r^2= 1.2D+00 19291 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19292 ----- ------------ --------------- ----- ------------ --------------- 19293 28 1.739532 1 Kr dyz 22 -0.378484 1 Kr dyz 19294 26 0.180418 1 Kr dxz 19295 19296 Vector 26 Occ=0.000000D+00 E= 6.672806D-01 19297 MO Center= -6.3D-15, -7.5D-15, -3.1D-15, r^2= 1.2D+00 19298 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19299 ----- ------------ --------------- ----- ------------ --------------- 19300 25 1.643436 1 Kr dxy 26 0.629616 1 Kr dxz 19301 19 -0.357576 1 Kr dxy 19302 19303 Vector 27 Occ=0.000000D+00 E= 6.672806D-01 19304 MO Center= -7.7D-15, 9.4D-16, -4.1D-15, r^2= 1.2D+00 19305 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19306 ----- ------------ --------------- ----- ------------ --------------- 19307 26 1.555631 1 Kr dxz 25 -0.640296 1 Kr dxy 19308 20 -0.338472 1 Kr dxz 29 0.278177 1 Kr dzz 19309 24 -0.240950 1 Kr dxx 19310 19311 Vector 28 Occ=0.000000D+00 E= 2.085820D+00 19312 MO Center= -1.3D-14, -1.3D-14, -1.3D-14, r^2= 1.7D+00 19313 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19314 ----- ------------ --------------- ----- ------------ --------------- 19315 5 3.990622 1 Kr s 24 -1.963016 1 Kr dxx 19316 27 -1.963016 1 Kr dyy 29 -1.963016 1 Kr dzz 19317 3 -0.933510 1 Kr s 4 -0.555626 1 Kr s 19318 2 -0.163292 1 Kr s 19319 19320 ----------------------- 19321 Performance information 19322 ----------------------- 19323 19324 Timer overhead = 2.00D-07 seconds/call 19325 19326 Nr. of calls CPU time (s) Wall time (s) GFlops 19327 --------------- ------------------- ------------------------------ ------------------- 19328Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 19329dft: 1-e 5 5 5 0.0 0.0 0.0 2.45E-4 2.47E-4 2.50E-4 5.00E-5 0.0 0.0 0.0 19330dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 19331dft: xc 5 5 5 0.63 0.63 0.63 0.63 0.63 0.63 0.13 0.0 0.0 0.0 19332dft:xcrho 40 50 75 3.70E-2 4.00E-2 4.40E-2 3.98E-2 4.16E-2 4.41E-2 5.88E-4 0.0 0.0 0.0 19333dft:tabcd 40 50 75 5.70E-2 5.85E-2 6.00E-2 5.75E-2 5.89E-2 6.03E-2 8.05E-4 0.0 0.0 0.0 19334dft:ebf 40 50 75 3.40E-2 3.65E-2 3.80E-2 3.48E-2 3.68E-2 3.95E-2 5.26E-4 0.0 0.0 0.0 19335dft:excf 40 50 75 1.80E-2 1.97E-2 2.10E-2 1.68E-2 1.78E-2 1.87E-2 2.50E-4 0.0 0.0 0.0 19336dft:diag 6 6 6 0.0 0.0 0.0 8.02E-4 8.03E-4 8.03E-4 1.34E-4 0.0 0.0 0.0 19337dft:vcoul 5 5 5 0.0 0.0 0.0 3.77E-5 3.96E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 19338dft:bld12 5 5 5 0.0 0.0 0.0 6.27E-4 6.30E-4 6.31E-4 1.26E-4 0.0 0.0 0.0 19339dft:diis 5 5 5 1.00E-3 1.25E-3 2.00E-3 2.12E-3 2.12E-3 2.13E-3 4.25E-4 0.0 0.0 0.0 19340dft:fockb 5 5 5 0.63 0.63 0.63 0.63 0.63 0.63 0.13 0.0 0.0 0.0 19341dft:dgemm 41 41 41 0.0 0.0 0.0 1.59E-3 1.64E-3 1.66E-3 4.04E-5 0.0 0.0 0.0 19342dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 4.58E-3 4.58E-3 4.58E-3 4.58E-3 0.0 0.0 0.0 19343dft:scf 1 1 1 0.76 0.76 0.77 0.77 0.77 0.77 0.77 0.0 0.0 0.0 19344dft:total 1 1 1 0.78 0.78 0.79 0.80 0.80 0.80 0.80 0.0 0.0 0.0 19345 19346 The average no. of pstat calls per process was 2.81D+02 19347 with a timing overhead of 5.62D-05s 19348 19349 19350 Task times cpu: 0.8s wall: 0.8s 19351 19352 19353 NWChem Input Module 19354 ------------------- 19355 19356 19357 19358 NWChem DFT Module 19359 ----------------- 19360 19361 19362 19363 19364 Summary of "ao basis" -> "ao basis" (cartesian) 19365 ------------------------------------------------------------------------------ 19366 Tag Description Shells Functions and Types 19367 ---------------- ------------------------------ ------ --------------------- 19368 Kr user specified 11 29 5s4p2d 19369 19370 19371 Caching 1-el integrals 19372 19373 General Information 19374 ------------------- 19375 SCF calculation type: DFT 19376 Wavefunction type: closed shell. 19377 No. of atoms : 1 19378 No. of electrons : 36 19379 Alpha electrons : 18 19380 Beta electrons : 18 19381 Charge : 0 19382 Spin multiplicity: 1 19383 Use of symmetry is: off; symmetry adaption is: off 19384 Maximum number of iterations: 30 19385 AO basis - number of functions: 29 19386 number of shells: 11 19387 Convergence on energy requested: 1.00D-06 19388 Convergence on density requested: 1.00D-05 19389 Convergence on gradient requested: 5.00D-04 19390 19391 XC Information 19392 -------------- 19393 Slater Exchange Functional 1.000 local 19394 VWN V Correlation Functional 1.000 local 19395 19396 Grid Information 19397 ---------------- 19398 Grid used for XC integration: medium 19399 Radial quadrature: Mura-Knowles 19400 Angular quadrature: Lebedev. 19401 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 19402 --- ---------- --------- --------- --------- 19403 Kr 1.15 112 5.0 590 19404 Grid pruning is: on 19405 Number of quadrature shells: 112 19406 Spatial weights used: Erf1 19407 19408 Convergence Information 19409 ----------------------- 19410 Convergence aids based upon iterative change in 19411 total energy or number of iterations. 19412 Levelshifting, if invoked, occurs when the 19413 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 19414 DIIS, if invoked, will attempt to extrapolate 19415 using up to (NFOCK): 10 stored Fock matrices. 19416 19417 Damping( 0%) Levelshifting(0.5) DIIS 19418 --------------- ------------------- --------------- 19419 dE on: start ASAP start 19420 dE off: 2 iters 30 iters 30 iters 19421 19422 19423 Screening Tolerance Information 19424 ------------------------------- 19425 Density screening/tol_rho: 1.00D-10 19426 AO Gaussian exp screening on grid/accAOfunc: 14 19427 CD Gaussian exp screening on grid/accCDfunc: 20 19428 XC Gaussian exp screening on grid/accXCfunc: 20 19429 Schwarz screening/accCoul: 1.00D-08 19430 19431 ================================== 19432 === Current Density Functional === 19433 ================================== 19434 19435 1.00000000 Hartree-Fock Exchange 19436 1.00000000 TPSS Correlation (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) 19437 19438 Superposition of Atomic Density Guess 19439 ------------------------------------- 19440 19441 Sum of atomic energies: -2751.43658543 19442 19443 Non-variational initial energy 19444 ------------------------------ 19445 19446 Total energy = -2751.436585 19447 1-e energy = -3827.731820 19448 2-e energy = 1076.295235 19449 HOMO = -0.525439 19450 LUMO = 0.441898 19451 19452 Time after variat. SCF: 36.6 19453 Time prior to 1st pass: 36.6 19454 19455 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 19456 Record size in doubles = 12289 No. of grid_pts per rec = 3070 19457 Max. records in memory = 7 Max. recs in file = 253312716 19458 19459 19460 Memory utilization after 1st SCF pass: 19461 Heap Space remaining (MW): 13.02 13016800 19462 Stack Space remaining (MW): 13.11 13106953 19463 19464 convergence iter energy DeltaE RMS-Dens Diis-err time 19465 ---------------- ----- ----------------- --------- --------- --------- ------ 19466 d= 0,ls=0.0,diis 1 -2753.2060743417 -2.75D+03 4.44D-03 6.00D-03 36.7 19467 d= 0,ls=0.0,diis 2 -2753.2069285244 -8.54D-04 6.08D-04 3.83D-04 36.8 19468 d= 0,ls=0.0,diis 3 -2753.2069542031 -2.57D-05 1.09D-04 4.29D-06 37.0 19469 d= 0,ls=0.0,diis 4 -2753.2069547641 -5.61D-07 8.46D-06 3.16D-08 37.1 19470 19471 19472 Total DFT energy = -2753.206954764051 19473 One electron energy = -3828.736035551967 19474 Coulomb energy = 1170.943288006984 19475 Exchange-Corr. energy = -95.414207219068 19476 Nuclear repulsion energy = 0.000000000000 19477 19478 Numeric. integr. density = 35.999999988116 19479 19480 Total iterative time = 0.6s 19481 19482 19483 19484 DFT Final Molecular Orbital Analysis 19485 ------------------------------------ 19486 19487 Vector 8 Occ=2.000000D+00 E=-8.422665D+00 19488 MO Center= 2.0D-14, 6.6D-15, 9.4D-15, r^2= 9.7D-02 19489 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19490 ----- ------------ --------------- ----- ------------ --------------- 19491 10 0.825656 1 Kr py 11 0.544901 1 Kr pz 19492 9 -0.466037 1 Kr px 7 -0.341062 1 Kr py 19493 8 -0.225088 1 Kr pz 6 0.192511 1 Kr px 19494 19495 Vector 9 Occ=2.000000D+00 E=-8.422665D+00 19496 MO Center= -2.3D-15, 6.8D-15, 1.3D-14, r^2= 9.7D-02 19497 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19498 ----- ------------ --------------- ----- ------------ --------------- 19499 9 0.979969 1 Kr px 10 0.467653 1 Kr py 19500 6 -0.404806 1 Kr px 7 -0.193178 1 Kr py 19501 19502 Vector 10 Occ=2.000000D+00 E=-3.895495D+00 19503 MO Center= -1.1D-14, -2.1D-14, -6.4D-15, r^2= 1.1D-01 19504 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19505 ----- ------------ --------------- ----- ------------ --------------- 19506 21 0.952987 1 Kr dyy 18 -0.651758 1 Kr dxx 19507 23 -0.301229 1 Kr dzz 22 0.279554 1 Kr dyz 19508 20 -0.212608 1 Kr dxz 19509 19510 Vector 11 Occ=2.000000D+00 E=-3.895495D+00 19511 MO Center= -1.3D-14, 2.7D-16, -1.7D-14, r^2= 1.1D-01 19512 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19513 ----- ------------ --------------- ----- ------------ --------------- 19514 23 0.926943 1 Kr dzz 18 -0.750819 1 Kr dxx 19515 22 -0.200709 1 Kr dyz 21 -0.176124 1 Kr dyy 19516 19517 Vector 12 Occ=2.000000D+00 E=-3.895495D+00 19518 MO Center= -2.6D-15, 4.4D-15, -1.0D-14, r^2= 1.1D-01 19519 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19520 ----- ------------ --------------- ----- ------------ --------------- 19521 20 1.371490 1 Kr dxz 22 -0.881581 1 Kr dyz 19522 19 -0.394761 1 Kr dxy 21 0.207452 1 Kr dyy 19523 23 -0.186989 1 Kr dzz 19524 19525 Vector 13 Occ=2.000000D+00 E=-3.895495D+00 19526 MO Center= -1.4D-14, -1.8D-14, -1.8D-14, r^2= 1.1D-01 19527 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19528 ----- ------------ --------------- ----- ------------ --------------- 19529 22 1.402688 1 Kr dyz 20 0.981994 1 Kr dxz 19530 19531 Vector 14 Occ=2.000000D+00 E=-3.895495D+00 19532 MO Center= -1.2D-14, -1.7D-14, 9.2D-17, r^2= 1.1D-01 19533 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19534 ----- ------------ --------------- ----- ------------ --------------- 19535 19 1.671099 1 Kr dxy 22 -0.328163 1 Kr dyz 19536 20 0.248486 1 Kr dxz 19537 19538 Vector 15 Occ=2.000000D+00 E=-1.195646D+00 19539 MO Center= -1.2D-13, -1.2D-13, -1.2D-13, r^2= 8.4D-01 19540 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19541 ----- ------------ --------------- ----- ------------ --------------- 19542 4 0.645805 1 Kr s 3 0.470289 1 Kr s 19543 5 -0.434944 1 Kr s 2 0.164875 1 Kr s 19544 19545 Vector 16 Occ=2.000000D+00 E=-5.640407D-01 19546 MO Center= 5.7D-13, 4.3D-13, 5.7D-13, r^2= 1.2D+00 19547 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19548 ----- ------------ --------------- ----- ------------ --------------- 19549 14 0.561729 1 Kr pz 12 0.558183 1 Kr px 19550 13 0.410517 1 Kr py 11 0.258180 1 Kr pz 19551 9 0.256551 1 Kr px 10 0.188681 1 Kr py 19552 17 0.162902 1 Kr pz 15 0.161874 1 Kr px 19553 19554 Vector 17 Occ=2.000000D+00 E=-5.640407D-01 19555 MO Center= -1.7D-14, 7.8D-14, 6.2D-14, r^2= 1.2D+00 19556 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19557 ----- ------------ --------------- ----- ------------ --------------- 19558 12 0.673415 1 Kr px 13 -0.499774 1 Kr py 19559 9 0.309513 1 Kr px 14 -0.303926 1 Kr pz 19560 10 -0.229705 1 Kr py 15 0.195292 1 Kr px 19561 19562 Vector 18 Occ=2.000000D+00 E=-5.640407D-01 19563 MO Center= 5.5D-14, 1.0D-13, -2.7D-14, r^2= 1.2D+00 19564 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19565 ----- ------------ --------------- ----- ------------ --------------- 19566 14 -0.622673 1 Kr pz 13 0.614276 1 Kr py 19567 11 -0.286191 1 Kr pz 10 0.282332 1 Kr py 19568 17 -0.180576 1 Kr pz 16 0.178141 1 Kr py 19569 12 0.174859 1 Kr px 19570 19571 Vector 19 Occ=0.000000D+00 E= 4.251637D-01 19572 MO Center= -2.6D-11, 2.7D-12, -1.5D-12, r^2= 3.6D+00 19573 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19574 ----- ------------ --------------- ----- ------------ --------------- 19575 15 1.264702 1 Kr px 12 -1.090841 1 Kr px 19576 9 -0.354244 1 Kr px 19577 19578 Vector 20 Occ=0.000000D+00 E= 4.251637D-01 19579 MO Center= 1.5D-12, 1.2D-12, -2.4D-11, r^2= 3.6D+00 19580 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19581 ----- ------------ --------------- ----- ------------ --------------- 19582 17 1.269787 1 Kr pz 14 -1.095227 1 Kr pz 19583 11 -0.355669 1 Kr pz 19584 19585 Vector 21 Occ=0.000000D+00 E= 4.251637D-01 19586 MO Center= -3.2D-12, -3.2D-11, -1.7D-12, r^2= 3.6D+00 19587 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19588 ----- ------------ --------------- ----- ------------ --------------- 19589 16 1.265214 1 Kr py 13 -1.091282 1 Kr py 19590 10 -0.354388 1 Kr py 19591 19592 Vector 22 Occ=0.000000D+00 E= 4.310997D-01 19593 MO Center= 2.7D-11, 2.7D-11, 2.7D-11, r^2= 2.8D+00 19594 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19595 ----- ------------ --------------- ----- ------------ --------------- 19596 5 3.632695 1 Kr s 4 1.895445 1 Kr s 19597 24 -0.752834 1 Kr dxx 27 -0.752834 1 Kr dyy 19598 29 -0.752834 1 Kr dzz 3 -0.326087 1 Kr s 19599 2 0.188355 1 Kr s 19600 19601 Vector 23 Occ=0.000000D+00 E= 6.667362D-01 19602 MO Center= -3.5D-14, -4.1D-14, -6.2D-14, r^2= 1.2D+00 19603 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19604 ----- ------------ --------------- ----- ------------ --------------- 19605 26 0.895061 1 Kr dxz 27 -0.803147 1 Kr dyy 19606 29 0.594260 1 Kr dzz 28 -0.464419 1 Kr dyz 19607 24 0.208887 1 Kr dxx 20 -0.194804 1 Kr dxz 19608 21 0.174800 1 Kr dyy 19609 19610 Vector 24 Occ=0.000000D+00 E= 6.667362D-01 19611 MO Center= -1.1D-14, -1.6D-14, -4.6D-15, r^2= 1.2D+00 19612 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19613 ----- ------------ --------------- ----- ------------ --------------- 19614 26 1.395982 1 Kr dxz 27 0.596081 1 Kr dyy 19615 24 -0.430570 1 Kr dxx 20 -0.303826 1 Kr dxz 19616 28 -0.177766 1 Kr dyz 29 -0.165511 1 Kr dzz 19617 19618 Vector 25 Occ=0.000000D+00 E= 6.667362D-01 19619 MO Center= -4.5D-14, 1.1D-14, -3.8D-14, r^2= 1.2D+00 19620 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19621 ----- ------------ --------------- ----- ------------ --------------- 19622 24 0.870088 1 Kr dxx 29 -0.780779 1 Kr dzz 19623 25 -0.428414 1 Kr dxy 26 0.427479 1 Kr dxz 19624 18 -0.189369 1 Kr dxx 23 0.169932 1 Kr dzz 19625 19626 Vector 26 Occ=0.000000D+00 E= 6.667362D-01 19627 MO Center= -6.7D-14, -5.8D-14, -2.3D-14, r^2= 1.2D+00 19628 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19629 ----- ------------ --------------- ----- ------------ --------------- 19630 25 1.632710 1 Kr dxy 28 0.470337 1 Kr dyz 19631 19 -0.355349 1 Kr dxy 26 0.292243 1 Kr dxz 19632 24 0.219119 1 Kr dxx 19633 19634 Vector 27 Occ=0.000000D+00 E= 6.667362D-01 19635 MO Center= -5.5D-15, -5.9D-14, -3.5D-14, r^2= 1.2D+00 19636 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19637 ----- ------------ --------------- ----- ------------ --------------- 19638 28 1.626981 1 Kr dyz 25 -0.500936 1 Kr dxy 19639 22 -0.354102 1 Kr dyz 26 0.314273 1 Kr dxz 19640 29 0.197214 1 Kr dzz 19641 19642 Vector 28 Occ=0.000000D+00 E= 2.068254D+00 19643 MO Center= 1.5D-15, 1.4D-15, 1.5D-15, r^2= 1.7D+00 19644 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19645 ----- ------------ --------------- ----- ------------ --------------- 19646 5 3.957567 1 Kr s 24 -1.956561 1 Kr dxx 19647 27 -1.956561 1 Kr dyy 29 -1.956561 1 Kr dzz 19648 3 -0.928348 1 Kr s 4 -0.572440 1 Kr s 19649 2 -0.165476 1 Kr s 19650 19651 ----------------------- 19652 Performance information 19653 ----------------------- 19654 19655 Timer overhead = 4.00D-07 seconds/call 19656 19657 Nr. of calls CPU time (s) Wall time (s) GFlops 19658 --------------- ------------------- ------------------------------ ------------------- 19659Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 19660dft: 1-e 4 4 4 0.0 0.0 0.0 1.97E-4 1.99E-4 2.03E-4 5.07E-5 0.0 0.0 0.0 19661dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 19662dft: xc 4 4 4 0.56 0.56 0.56 0.56 0.56 0.56 0.14 0.0 0.0 0.0 19663dft:xcrho 36 40 44 7.10E-2 7.55E-2 7.80E-2 7.56E-2 7.74E-2 7.95E-2 1.81E-3 0.0 0.0 0.0 19664dft:tabcd 36 40 44 4.60E-2 4.87E-2 5.20E-2 4.79E-2 4.88E-2 5.10E-2 1.16E-3 0.0 0.0 0.0 19665dft:ebf 36 40 44 3.10E-2 3.20E-2 3.30E-2 2.77E-2 2.93E-2 3.08E-2 7.00E-4 0.0 0.0 0.0 19666dft:excf 36 40 44 2.20E-2 2.50E-2 2.70E-2 2.36E-2 2.47E-2 2.59E-2 5.89E-4 0.0 0.0 0.0 19667dft:diag 5 5 5 0.0 0.0 0.0 6.76E-4 6.76E-4 6.76E-4 1.35E-4 0.0 0.0 0.0 19668dft:vcoul 4 4 4 0.0 0.0 0.0 2.91E-5 3.11E-5 3.31E-5 8.29E-6 0.0 0.0 0.0 19669dft:bld12 4 4 4 0.0 0.0 0.0 5.02E-4 5.03E-4 5.04E-4 1.26E-4 0.0 0.0 0.0 19670dft:diis 4 4 4 2.00E-3 2.00E-3 2.00E-3 1.72E-3 1.72E-3 1.72E-3 4.29E-4 0.0 0.0 0.0 19671dft:fockb 4 4 4 0.56 0.56 0.56 0.56 0.56 0.56 0.14 0.0 0.0 0.0 19672dft:dgemm 33 33 33 0.0 7.50E-4 1.00E-3 1.29E-3 1.33E-3 1.34E-3 4.06E-5 0.0 0.0 0.0 19673dft:scfen 1 1 1 1.00E-3 3.00E-3 4.00E-3 4.50E-3 4.50E-3 4.50E-3 4.50E-3 0.0 0.0 0.0 19674dft:scf 1 1 1 0.69 0.70 0.70 0.70 0.70 0.70 0.70 0.0 0.0 0.0 19675dft:total 1 1 1 0.71 0.72 0.72 0.73 0.73 0.73 0.73 0.0 0.0 0.0 19676 19677 The average no. of pstat calls per process was 2.26D+02 19678 with a timing overhead of 9.04D-05s 19679 19680 19681 Task times cpu: 0.7s wall: 0.7s 19682 19683 19684 NWChem Input Module 19685 ------------------- 19686 19687 19688 19689 NWChem DFT Module 19690 ----------------- 19691 19692 19693 19694 19695 Summary of "ao basis" -> "ao basis" (cartesian) 19696 ------------------------------------------------------------------------------ 19697 Tag Description Shells Functions and Types 19698 ---------------- ------------------------------ ------ --------------------- 19699 Kr user specified 11 29 5s4p2d 19700 19701 19702 Caching 1-el integrals 19703 19704 General Information 19705 ------------------- 19706 SCF calculation type: DFT 19707 Wavefunction type: closed shell. 19708 No. of atoms : 1 19709 No. of electrons : 36 19710 Alpha electrons : 18 19711 Beta electrons : 18 19712 Charge : 0 19713 Spin multiplicity: 1 19714 Use of symmetry is: off; symmetry adaption is: off 19715 Maximum number of iterations: 30 19716 AO basis - number of functions: 29 19717 number of shells: 11 19718 Convergence on energy requested: 1.00D-06 19719 Convergence on density requested: 1.00D-05 19720 Convergence on gradient requested: 5.00D-04 19721 19722 XC Information 19723 -------------- 19724 Slater Exchange Functional 1.000 local 19725 VWN V Correlation Functional 1.000 local 19726 19727 Grid Information 19728 ---------------- 19729 Grid used for XC integration: medium 19730 Radial quadrature: Mura-Knowles 19731 Angular quadrature: Lebedev. 19732 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 19733 --- ---------- --------- --------- --------- 19734 Kr 1.15 112 5.0 590 19735 Grid pruning is: on 19736 Number of quadrature shells: 112 19737 Spatial weights used: Erf1 19738 19739 Convergence Information 19740 ----------------------- 19741 Convergence aids based upon iterative change in 19742 total energy or number of iterations. 19743 Levelshifting, if invoked, occurs when the 19744 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 19745 DIIS, if invoked, will attempt to extrapolate 19746 using up to (NFOCK): 10 stored Fock matrices. 19747 19748 Damping( 0%) Levelshifting(0.5) DIIS 19749 --------------- ------------------- --------------- 19750 dE on: start ASAP start 19751 dE off: 2 iters 30 iters 30 iters 19752 19753 19754 Screening Tolerance Information 19755 ------------------------------- 19756 Density screening/tol_rho: 1.00D-10 19757 AO Gaussian exp screening on grid/accAOfunc: 14 19758 CD Gaussian exp screening on grid/accCDfunc: 20 19759 XC Gaussian exp screening on grid/accXCfunc: 20 19760 Schwarz screening/accCoul: 1.00D-08 19761 19762 ================================== 19763 === Current Density Functional === 19764 ================================== 19765 19766 1.00000000 Hartree-Fock Exchange 19767 1.00000000 M05 Correlation (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) 19768 19769 Superposition of Atomic Density Guess 19770 ------------------------------------- 19771 19772 Sum of atomic energies: -2751.43658543 19773 19774 Non-variational initial energy 19775 ------------------------------ 19776 19777 Total energy = -2751.436585 19778 1-e energy = -3827.731820 19779 2-e energy = 1076.295235 19780 HOMO = -0.525439 19781 LUMO = 0.441898 19782 19783 Time after variat. SCF: 37.3 19784 Time prior to 1st pass: 37.3 19785 19786 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 19787 Record size in doubles = 12289 No. of grid_pts per rec = 3070 19788 Max. records in memory = 7 Max. recs in file = 253312716 19789 19790 19791 Memory utilization after 1st SCF pass: 19792 Heap Space remaining (MW): 13.02 13016800 19793 Stack Space remaining (MW): 13.11 13106953 19794 19795 convergence iter energy DeltaE RMS-Dens Diis-err time 19796 ---------------- ----- ----------------- --------- --------- --------- ------ 19797 d= 0,ls=0.0,diis 1 -2753.4631833352 -2.75D+03 4.29D-03 1.59D-02 37.4 19798 d= 0,ls=0.0,diis 2 -2753.4641015537 -9.18D-04 6.61D-04 4.21D-04 37.6 19799 d= 0,ls=0.0,diis 3 -2753.4641309604 -2.94D-05 1.24D-04 6.83D-06 37.7 19800 d= 0,ls=0.0,diis 4 -2753.4641319075 -9.47D-07 1.54D-05 1.35D-07 37.8 19801 d= 0,ls=0.0,diis 5 -2753.4641319239 -1.64D-08 1.52D-06 2.88D-10 38.0 19802 19803 19804 Total DFT energy = -2753.464131923934 19805 One electron energy = -3828.769498947754 19806 Coulomb energy = 1170.982305821992 19807 Exchange-Corr. energy = -95.676938798172 19808 Nuclear repulsion energy = 0.000000000000 19809 19810 Numeric. integr. density = 35.999999988069 19811 19812 Total iterative time = 0.7s 19813 19814 19815 19816 DFT Final Molecular Orbital Analysis 19817 ------------------------------------ 19818 19819 Vector 8 Occ=2.000000D+00 E=-8.438372D+00 19820 MO Center= 1.5D-14, 3.5D-14, 1.5D-14, r^2= 9.7D-02 19821 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19822 ----- ------------ --------------- ----- ------------ --------------- 19823 10 0.938026 1 Kr py 9 0.399047 1 Kr px 19824 11 0.397057 1 Kr pz 7 -0.387396 1 Kr py 19825 6 -0.164803 1 Kr px 8 -0.163981 1 Kr pz 19826 19827 Vector 9 Occ=2.000000D+00 E=-8.438372D+00 19828 MO Center= 9.9D-17, -6.5D-15, 1.3D-14, r^2= 9.7D-02 19829 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19830 ----- ------------ --------------- ----- ------------ --------------- 19831 11 0.998466 1 Kr pz 10 -0.444172 1 Kr py 19832 8 -0.412358 1 Kr pz 7 0.183439 1 Kr py 19833 19834 Vector 10 Occ=2.000000D+00 E=-3.905127D+00 19835 MO Center= 6.7D-17, 4.2D-16, 4.0D-16, r^2= 1.1D-01 19836 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19837 ----- ------------ --------------- ----- ------------ --------------- 19838 23 -0.861127 1 Kr dzz 21 0.850818 1 Kr dyy 19839 20 -0.174299 1 Kr dxz 19840 19841 Vector 11 Occ=2.000000D+00 E=-3.905127D+00 19842 MO Center= 4.9D-16, 2.5D-16, -5.1D-17, r^2= 1.1D-01 19843 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19844 ----- ------------ --------------- ----- ------------ --------------- 19845 19 0.917112 1 Kr dxy 18 0.741735 1 Kr dxx 19846 20 -0.677880 1 Kr dxz 21 -0.439481 1 Kr dyy 19847 23 -0.302254 1 Kr dzz 19848 19849 Vector 12 Occ=2.000000D+00 E=-3.905127D+00 19850 MO Center= 4.0D-16, -2.7D-17, 3.6D-16, r^2= 1.1D-01 19851 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19852 ----- ------------ --------------- ----- ------------ --------------- 19853 20 1.470093 1 Kr dxz 18 0.505832 1 Kr dxx 19854 23 -0.326749 1 Kr dzz 21 -0.179083 1 Kr dyy 19855 19856 Vector 13 Occ=2.000000D+00 E=-3.905127D+00 19857 MO Center= 3.9D-16, 5.5D-16, 5.7D-16, r^2= 1.1D-01 19858 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19859 ----- ------------ --------------- ----- ------------ --------------- 19860 22 1.271249 1 Kr dyz 19 0.956225 1 Kr dxy 19861 20 0.446957 1 Kr dxz 18 -0.283768 1 Kr dxx 19862 19863 Vector 14 Occ=2.000000D+00 E=-3.905127D+00 19864 MO Center= -1.1D-16, 1.1D-16, 7.8D-17, r^2= 1.1D-01 19865 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19866 ----- ------------ --------------- ----- ------------ --------------- 19867 22 -1.159991 1 Kr dyz 19 1.092237 1 Kr dxy 19868 20 0.347926 1 Kr dxz 18 -0.322437 1 Kr dxx 19869 23 0.171088 1 Kr dzz 21 0.151349 1 Kr dyy 19870 19871 Vector 15 Occ=2.000000D+00 E=-1.192222D+00 19872 MO Center= -8.2D-14, -8.2D-14, -8.2D-14, r^2= 8.5D-01 19873 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19874 ----- ------------ --------------- ----- ------------ --------------- 19875 4 0.643013 1 Kr s 3 0.463534 1 Kr s 19876 5 -0.439243 1 Kr s 2 0.164766 1 Kr s 19877 19878 Vector 16 Occ=2.000000D+00 E=-5.601477D-01 19879 MO Center= -3.1D-14, -9.3D-15, 6.6D-14, r^2= 1.2D+00 19880 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19881 ----- ------------ --------------- ----- ------------ --------------- 19882 14 0.837001 1 Kr pz 11 0.384106 1 Kr pz 19883 12 -0.302965 1 Kr px 17 0.243341 1 Kr pz 19884 19885 Vector 17 Occ=2.000000D+00 E=-5.601477D-01 19886 MO Center= 1.8D-13, 1.0D-13, 6.9D-14, r^2= 1.2D+00 19887 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19888 ----- ------------ --------------- ----- ------------ --------------- 19889 12 0.728767 1 Kr px 13 0.424510 1 Kr py 19890 9 0.334437 1 Kr px 14 0.288998 1 Kr pz 19891 15 0.211874 1 Kr px 10 0.194811 1 Kr py 19892 19893 Vector 18 Occ=2.000000D+00 E=-5.601477D-01 19894 MO Center= -2.4D-14, 3.1D-14, -9.8D-15, r^2= 1.2D+00 19895 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19896 ----- ------------ --------------- ----- ------------ --------------- 19897 13 0.782400 1 Kr py 12 -0.414658 1 Kr px 19898 10 0.359049 1 Kr py 16 0.227467 1 Kr py 19899 9 -0.190290 1 Kr px 19900 19901 Vector 19 Occ=0.000000D+00 E= 4.345276D-01 19902 MO Center= -2.6D-11, -2.6D-11, -2.6D-11, r^2= 2.8D+00 19903 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19904 ----- ------------ --------------- ----- ------------ --------------- 19905 5 3.654658 1 Kr s 4 1.893495 1 Kr s 19906 24 -0.764148 1 Kr dxx 27 -0.764148 1 Kr dyy 19907 29 -0.764148 1 Kr dzz 3 -0.331541 1 Kr s 19908 2 0.187613 1 Kr s 19909 19910 Vector 20 Occ=0.000000D+00 E= 4.366292D-01 19911 MO Center= 3.3D-11, 2.0D-11, 7.9D-12, r^2= 3.6D+00 19912 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19913 ----- ------------ --------------- ----- ------------ --------------- 19914 15 1.070693 1 Kr px 12 -0.923880 1 Kr px 19915 16 0.641574 1 Kr py 13 -0.553601 1 Kr py 19916 9 -0.299600 1 Kr px 17 0.253328 1 Kr pz 19917 14 -0.218591 1 Kr pz 10 -0.179524 1 Kr py 19918 19919 Vector 21 Occ=0.000000D+00 E= 4.366292D-01 19920 MO Center= -2.1D-12, -3.2D-12, 1.7D-11, r^2= 3.6D+00 19921 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19922 ----- ------------ --------------- ----- ------------ --------------- 19923 17 1.242308 1 Kr pz 14 -1.071962 1 Kr pz 19924 11 -0.347621 1 Kr pz 16 -0.235622 1 Kr py 19925 13 0.203313 1 Kr py 15 -0.152744 1 Kr px 19926 19927 Vector 22 Occ=0.000000D+00 E= 4.366292D-01 19928 MO Center= -5.6D-12, 8.9D-12, 1.0D-12, r^2= 3.6D+00 19929 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19930 ----- ------------ --------------- ----- ------------ --------------- 19931 16 1.074728 1 Kr py 13 -0.927361 1 Kr py 19932 15 -0.672653 1 Kr px 12 0.580418 1 Kr px 19933 10 -0.300729 1 Kr py 9 0.188221 1 Kr px 19934 19935 Vector 23 Occ=0.000000D+00 E= 6.793812D-01 19936 MO Center= 1.2D-15, 7.1D-16, 1.1D-15, r^2= 1.2D+00 19937 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19938 ----- ------------ --------------- ----- ------------ --------------- 19939 26 1.496724 1 Kr dxz 28 0.903631 1 Kr dyz 19940 20 -0.324581 1 Kr dxz 22 -0.195963 1 Kr dyz 19941 19942 Vector 24 Occ=0.000000D+00 E= 6.793812D-01 19943 MO Center= -3.9D-16, 4.3D-16, 1.0D-15, r^2= 1.2D+00 19944 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19945 ----- ------------ --------------- ----- ------------ --------------- 19946 28 1.498320 1 Kr dyz 26 -0.873711 1 Kr dxz 19947 22 -0.324928 1 Kr dyz 20 0.189474 1 Kr dxz 19948 29 -0.164824 1 Kr dzz 19949 19950 Vector 25 Occ=0.000000D+00 E= 6.793812D-01 19951 MO Center= 1.2D-15, 1.4D-16, 1.2D-16, r^2= 1.2D+00 19952 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19953 ----- ------------ --------------- ----- ------------ --------------- 19954 24 0.971405 1 Kr dxx 29 -0.644307 1 Kr dzz 19955 27 -0.327098 1 Kr dyy 25 0.298090 1 Kr dxy 19956 26 0.284345 1 Kr dxz 18 -0.210660 1 Kr dxx 19957 19958 Vector 26 Occ=0.000000D+00 E= 6.793812D-01 19959 MO Center= -2.1D-16, 1.7D-15, -3.7D-16, r^2= 1.2D+00 19960 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19961 ----- ------------ --------------- ----- ------------ --------------- 19962 25 1.605723 1 Kr dxy 29 0.383463 1 Kr dzz 19963 19 -0.348219 1 Kr dxy 27 -0.308803 1 Kr dyy 19964 28 0.197958 1 Kr dyz 19965 19966 Vector 27 Occ=0.000000D+00 E= 6.793812D-01 19967 MO Center= -1.3D-16, 1.5D-15, 1.3D-15, r^2= 1.2D+00 19968 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19969 ----- ------------ --------------- ----- ------------ --------------- 19970 27 0.913479 1 Kr dyy 29 -0.660358 1 Kr dzz 19971 25 0.646648 1 Kr dxy 24 -0.253122 1 Kr dxx 19972 21 -0.198098 1 Kr dyy 26 0.170542 1 Kr dxz 19973 19974 Vector 28 Occ=0.000000D+00 E= 2.101563D+00 19975 MO Center= -1.1D-14, -1.1D-14, -1.1D-14, r^2= 1.7D+00 19976 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19977 ----- ------------ --------------- ----- ------------ --------------- 19978 5 3.936652 1 Kr s 24 -1.952014 1 Kr dxx 19979 27 -1.952014 1 Kr dyy 29 -1.952014 1 Kr dzz 19980 3 -0.927226 1 Kr s 4 -0.583792 1 Kr s 19981 2 -0.166246 1 Kr s 19982 19983 ----------------------- 19984 Performance information 19985 ----------------------- 19986 19987 Timer overhead = 3.00D-07 seconds/call 19988 19989 Nr. of calls CPU time (s) Wall time (s) GFlops 19990 --------------- ------------------- ------------------------------ ------------------- 19991Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 19992dft: 1-e 5 5 5 0.0 0.0 0.0 2.48E-4 2.50E-4 2.51E-4 5.03E-5 0.0 0.0 0.0 19993dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 19994dft: xc 5 5 5 0.69 0.69 0.69 0.69 0.69 0.69 0.14 0.0 0.0 0.0 19995dft:xcrho 45 50 55 9.00E-2 9.45E-2 9.70E-2 9.14E-2 9.55E-2 9.91E-2 1.80E-3 0.0 0.0 0.0 19996dft:tabcd 45 50 55 5.80E-2 6.02E-2 6.30E-2 5.91E-2 6.04E-2 6.24E-2 1.14E-3 0.0 0.0 0.0 19997dft:ebf 45 50 55 3.20E-2 3.67E-2 3.90E-2 3.35E-2 3.61E-2 3.80E-2 6.92E-4 0.0 0.0 0.0 19998dft:excf 45 50 55 2.10E-2 2.32E-2 2.50E-2 2.10E-2 2.22E-2 2.35E-2 4.27E-4 0.0 0.0 0.0 19999dft:diag 6 6 6 0.0 0.0 0.0 8.15E-4 8.16E-4 8.17E-4 1.36E-4 0.0 0.0 0.0 20000dft:vcoul 5 5 5 0.0 0.0 0.0 3.96E-5 4.11E-5 4.27E-5 8.54E-6 0.0 0.0 0.0 20001dft:bld12 5 5 5 0.0 0.0 0.0 6.28E-4 6.29E-4 6.30E-4 1.26E-4 0.0 0.0 0.0 20002dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.13E-3 2.13E-3 2.13E-3 4.26E-4 0.0 0.0 0.0 20003dft:fockb 5 5 5 0.69 0.69 0.69 0.69 0.69 0.69 0.14 0.0 0.0 0.0 20004dft:dgemm 41 41 41 1.00E-3 1.75E-3 2.00E-3 1.60E-3 1.64E-3 1.67E-3 4.06E-5 0.0 0.0 0.0 20005dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 4.50E-3 4.51E-3 4.51E-3 4.51E-3 0.0 0.0 0.0 20006dft:scf 1 1 1 0.82 0.82 0.83 0.83 0.83 0.83 0.83 0.0 0.0 0.0 20007dft:total 1 1 1 0.84 0.85 0.85 0.85 0.85 0.85 0.85 0.0 0.0 0.0 20008 20009 The average no. of pstat calls per process was 2.81D+02 20010 with a timing overhead of 8.43D-05s 20011 20012 20013 Task times cpu: 0.8s wall: 0.9s 20014 20015 20016 NWChem Input Module 20017 ------------------- 20018 20019 20020 20021 NWChem DFT Module 20022 ----------------- 20023 20024 20025 20026 20027 Summary of "ao basis" -> "ao basis" (cartesian) 20028 ------------------------------------------------------------------------------ 20029 Tag Description Shells Functions and Types 20030 ---------------- ------------------------------ ------ --------------------- 20031 Kr user specified 11 29 5s4p2d 20032 20033 20034 Caching 1-el integrals 20035 20036 General Information 20037 ------------------- 20038 SCF calculation type: DFT 20039 Wavefunction type: closed shell. 20040 No. of atoms : 1 20041 No. of electrons : 36 20042 Alpha electrons : 18 20043 Beta electrons : 18 20044 Charge : 0 20045 Spin multiplicity: 1 20046 Use of symmetry is: off; symmetry adaption is: off 20047 Maximum number of iterations: 30 20048 AO basis - number of functions: 29 20049 number of shells: 11 20050 Convergence on energy requested: 1.00D-06 20051 Convergence on density requested: 1.00D-05 20052 Convergence on gradient requested: 5.00D-04 20053 20054 XC Information 20055 -------------- 20056 Slater Exchange Functional 1.000 local 20057 VWN V Correlation Functional 1.000 local 20058 20059 Grid Information 20060 ---------------- 20061 Grid used for XC integration: medium 20062 Radial quadrature: Mura-Knowles 20063 Angular quadrature: Lebedev. 20064 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 20065 --- ---------- --------- --------- --------- 20066 Kr 1.15 112 5.0 590 20067 Grid pruning is: on 20068 Number of quadrature shells: 112 20069 Spatial weights used: Erf1 20070 20071 Convergence Information 20072 ----------------------- 20073 Convergence aids based upon iterative change in 20074 total energy or number of iterations. 20075 Levelshifting, if invoked, occurs when the 20076 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 20077 DIIS, if invoked, will attempt to extrapolate 20078 using up to (NFOCK): 10 stored Fock matrices. 20079 20080 Damping( 0%) Levelshifting(0.5) DIIS 20081 --------------- ------------------- --------------- 20082 dE on: start ASAP start 20083 dE off: 2 iters 30 iters 30 iters 20084 20085 20086 Screening Tolerance Information 20087 ------------------------------- 20088 Density screening/tol_rho: 1.00D-10 20089 AO Gaussian exp screening on grid/accAOfunc: 14 20090 CD Gaussian exp screening on grid/accCDfunc: 20 20091 XC Gaussian exp screening on grid/accXCfunc: 20 20092 Schwarz screening/accCoul: 1.00D-08 20093 20094 ================================== 20095 === Current Density Functional === 20096 ================================== 20097 20098 1.00000000 Hartree-Fock Exchange 20099 1.00000000 M05-2X Correlation (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) 20100 20101 Superposition of Atomic Density Guess 20102 ------------------------------------- 20103 20104 Sum of atomic energies: -2751.43658543 20105 20106 Non-variational initial energy 20107 ------------------------------ 20108 20109 Total energy = -2751.436585 20110 1-e energy = -3827.731820 20111 2-e energy = 1076.295235 20112 HOMO = -0.525439 20113 LUMO = 0.441898 20114 20115 Time after variat. SCF: 38.1 20116 Time prior to 1st pass: 38.1 20117 20118 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 20119 Record size in doubles = 12289 No. of grid_pts per rec = 3070 20120 Max. records in memory = 7 Max. recs in file = 253312716 20121 20122 20123 Memory utilization after 1st SCF pass: 20124 Heap Space remaining (MW): 13.02 13016800 20125 Stack Space remaining (MW): 13.11 13106953 20126 20127 convergence iter energy DeltaE RMS-Dens Diis-err time 20128 ---------------- ----- ----------------- --------- --------- --------- ------ 20129 d= 0,ls=0.0,diis 1 -2753.8630231381 -2.75D+03 4.67D-03 1.04D-02 38.3 20130 d= 0,ls=0.0,diis 2 -2753.8640671832 -1.04D-03 6.51D-04 4.33D-04 38.4 20131 d= 0,ls=0.0,diis 3 -2753.8640994639 -3.23D-05 6.07D-05 1.39D-06 38.6 20132 d= 0,ls=0.0,diis 4 -2753.8640995937 -1.30D-07 6.48D-06 7.47D-09 38.7 20133 20134 20135 Total DFT energy = -2753.864099593687 20136 One electron energy = -3828.846723154479 20137 Coulomb energy = 1171.055265444384 20138 Exchange-Corr. energy = -96.072641883591 20139 Nuclear repulsion energy = 0.000000000000 20140 20141 Numeric. integr. density = 35.999999988072 20142 20143 Total iterative time = 0.6s 20144 20145 20146 20147 DFT Final Molecular Orbital Analysis 20148 ------------------------------------ 20149 20150 Vector 8 Occ=2.000000D+00 E=-8.421292D+00 20151 MO Center= -1.2D-13, -1.1D-13, -7.3D-14, r^2= 9.7D-02 20152 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20153 ----- ------------ --------------- ----- ------------ --------------- 20154 9 0.718435 1 Kr px 10 0.666436 1 Kr py 20155 11 0.484334 1 Kr pz 6 -0.296733 1 Kr px 20156 7 -0.275256 1 Kr py 8 -0.200043 1 Kr pz 20157 20158 Vector 9 Occ=2.000000D+00 E=-8.421292D+00 20159 MO Center= 1.8D-14, 3.7D-14, 7.8D-15, r^2= 9.7D-02 20160 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20161 ----- ------------ --------------- ----- ------------ --------------- 20162 10 0.773965 1 Kr py 11 -0.740210 1 Kr pz 20163 7 -0.319669 1 Kr py 8 0.305727 1 Kr pz 20164 9 -0.218933 1 Kr px 20165 20166 Vector 10 Occ=2.000000D+00 E=-3.904290D+00 20167 MO Center= -1.9D-14, -9.2D-15, 9.7D-16, r^2= 1.1D-01 20168 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20169 ----- ------------ --------------- ----- ------------ --------------- 20170 18 0.877481 1 Kr dxx 20 -0.736487 1 Kr dxz 20171 21 -0.599627 1 Kr dyy 23 -0.277855 1 Kr dzz 20172 20173 Vector 11 Occ=2.000000D+00 E=-3.904290D+00 20174 MO Center= -6.5D-15, -2.0D-14, -2.6D-14, r^2= 1.1D-01 20175 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20176 ----- ------------ --------------- ----- ------------ --------------- 20177 23 0.926442 1 Kr dzz 21 -0.740358 1 Kr dyy 20178 19 -0.280713 1 Kr dxy 18 -0.186084 1 Kr dxx 20179 20180 Vector 12 Occ=2.000000D+00 E=-3.904290D+00 20181 MO Center= -3.1D-14, -2.8D-15, -2.3D-14, r^2= 1.1D-01 20182 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20183 ----- ------------ --------------- ----- ------------ --------------- 20184 20 1.547105 1 Kr dxz 18 0.417237 1 Kr dxx 20185 21 -0.237618 1 Kr dyy 22 0.225020 1 Kr dyz 20186 23 -0.179618 1 Kr dzz 20187 20188 Vector 13 Occ=2.000000D+00 E=-3.904290D+00 20189 MO Center= -3.1D-15, -2.1D-14, -2.7D-14, r^2= 1.1D-01 20190 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20191 ----- ------------ --------------- ----- ------------ --------------- 20192 22 1.673032 1 Kr dyz 19 0.332964 1 Kr dxy 20193 20 -0.159185 1 Kr dxz 20194 20195 Vector 14 Occ=2.000000D+00 E=-3.904290D+00 20196 MO Center= -1.3D-14, -1.9D-14, 2.1D-15, r^2= 1.1D-01 20197 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20198 ----- ------------ --------------- ----- ------------ --------------- 20199 19 1.665386 1 Kr dxy 22 -0.333355 1 Kr dyz 20200 21 -0.160749 1 Kr dyy 20201 20202 Vector 15 Occ=2.000000D+00 E=-1.198822D+00 20203 MO Center= -1.6D-13, -1.6D-13, -1.6D-13, r^2= 8.4D-01 20204 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20205 ----- ------------ --------------- ----- ------------ --------------- 20206 4 0.649468 1 Kr s 3 0.483834 1 Kr s 20207 5 -0.465127 1 Kr s 2 0.165922 1 Kr s 20208 20209 Vector 16 Occ=2.000000D+00 E=-5.643883D-01 20210 MO Center= 2.9D-14, 2.1D-13, 8.1D-13, r^2= 1.2D+00 20211 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20212 ----- ------------ --------------- ----- ------------ --------------- 20213 14 0.868789 1 Kr pz 11 0.400019 1 Kr pz 20214 17 0.252563 1 Kr pz 13 0.200135 1 Kr py 20215 20216 Vector 17 Occ=2.000000D+00 E=-5.643883D-01 20217 MO Center= 6.6D-13, 5.7D-13, -8.6D-14, r^2= 1.2D+00 20218 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20219 ----- ------------ --------------- ----- ------------ --------------- 20220 12 0.673061 1 Kr px 13 0.570401 1 Kr py 20221 9 0.309899 1 Kr px 10 0.262631 1 Kr py 20222 15 0.195663 1 Kr px 16 0.165819 1 Kr py 20223 20224 Vector 18 Occ=2.000000D+00 E=-5.643883D-01 20225 MO Center= 7.3D-14, -1.2D-14, 4.4D-14, r^2= 1.2D+00 20226 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20227 ----- ------------ --------------- ----- ------------ --------------- 20228 13 0.655326 1 Kr py 12 -0.584668 1 Kr px 20229 10 0.301733 1 Kr py 9 -0.269200 1 Kr px 20230 16 0.190507 1 Kr py 15 -0.169967 1 Kr px 20231 14 -0.153539 1 Kr pz 20232 20233 Vector 19 Occ=0.000000D+00 E= 4.259108D-01 20234 MO Center= -5.4D-11, -5.4D-11, -5.4D-11, r^2= 2.8D+00 20235 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20236 ----- ------------ --------------- ----- ------------ --------------- 20237 5 3.583940 1 Kr s 4 1.901713 1 Kr s 20238 24 -0.728798 1 Kr dxx 27 -0.728798 1 Kr dyy 20239 29 -0.728798 1 Kr dzz 3 -0.312422 1 Kr s 20240 2 0.190303 1 Kr s 20241 20242 Vector 20 Occ=0.000000D+00 E= 4.301325D-01 20243 MO Center= -8.2D-12, 3.8D-11, -1.6D-12, r^2= 3.6D+00 20244 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20245 ----- ------------ --------------- ----- ------------ --------------- 20246 16 1.243484 1 Kr py 13 -1.072975 1 Kr py 20247 10 -0.349044 1 Kr py 15 -0.270534 1 Kr px 20248 12 0.233438 1 Kr px 20249 20250 Vector 21 Occ=0.000000D+00 E= 4.301325D-01 20251 MO Center= -6.5D-13, 2.2D-12, 5.5D-11, r^2= 3.6D+00 20252 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20253 ----- ------------ --------------- ----- ------------ --------------- 20254 17 1.272566 1 Kr pz 14 -1.098069 1 Kr pz 20255 11 -0.357207 1 Kr pz 20256 20257 Vector 22 Occ=0.000000D+00 E= 4.301325D-01 20258 MO Center= 6.3D-11, 1.4D-11, 2.0D-13, r^2= 3.6D+00 20259 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20260 ----- ------------ --------------- ----- ------------ --------------- 20261 15 1.244500 1 Kr px 12 -1.073852 1 Kr px 20262 9 -0.349329 1 Kr px 16 0.270922 1 Kr py 20263 13 -0.233773 1 Kr py 20264 20265 Vector 23 Occ=0.000000D+00 E= 6.732692D-01 20266 MO Center= -5.9D-15, -4.5D-14, -3.9D-15, r^2= 1.2D+00 20267 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20268 ----- ------------ --------------- ----- ------------ --------------- 20269 27 0.999381 1 Kr dyy 24 -0.511054 1 Kr dxx 20270 29 -0.488328 1 Kr dzz 26 0.273009 1 Kr dxz 20271 21 -0.217738 1 Kr dyy 28 -0.203499 1 Kr dyz 20272 20273 Vector 24 Occ=0.000000D+00 E= 6.732692D-01 20274 MO Center= -3.8D-14, -1.4D-14, -4.9D-14, r^2= 1.2D+00 20275 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20276 ----- ------------ --------------- ----- ------------ --------------- 20277 29 -0.801373 1 Kr dzz 24 0.753310 1 Kr dxx 20278 26 -0.717775 1 Kr dxz 28 -0.420696 1 Kr dyz 20279 23 0.174598 1 Kr dzz 18 -0.164126 1 Kr dxx 20280 20 0.156384 1 Kr dxz 20281 20282 Vector 25 Occ=0.000000D+00 E= 6.732692D-01 20283 MO Center= -4.4D-14, 5.4D-15, -3.5D-14, r^2= 1.2D+00 20284 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20285 ----- ------------ --------------- ----- ------------ --------------- 20286 26 1.565836 1 Kr dxz 24 0.435896 1 Kr dxx 20287 20 -0.341153 1 Kr dxz 29 -0.292146 1 Kr dzz 20288 25 -0.269612 1 Kr dxy 20289 20290 Vector 26 Occ=0.000000D+00 E= 6.732692D-01 20291 MO Center= -9.7D-15, -3.1D-14, -3.9D-14, r^2= 1.2D+00 20292 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20293 ----- ------------ --------------- ----- ------------ --------------- 20294 28 1.668657 1 Kr dyz 22 -0.363555 1 Kr dyz 20295 25 0.329686 1 Kr dxy 29 -0.268959 1 Kr dzz 20296 20297 Vector 27 Occ=0.000000D+00 E= 6.732692D-01 20298 MO Center= -3.0D-14, -4.3D-14, -1.0D-15, r^2= 1.2D+00 20299 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20300 ----- ------------ --------------- ----- ------------ --------------- 20301 25 1.711943 1 Kr dxy 19 -0.372986 1 Kr dxy 20302 28 -0.337279 1 Kr dyz 26 0.261925 1 Kr dxz 20303 20304 Vector 28 Occ=0.000000D+00 E= 2.062442D+00 20305 MO Center= 2.7D-14, 2.7D-14, 2.7D-14, r^2= 1.7D+00 20306 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20307 ----- ------------ --------------- ----- ------------ --------------- 20308 5 3.996940 1 Kr s 24 -1.964694 1 Kr dxx 20309 27 -1.964694 1 Kr dyy 29 -1.964694 1 Kr dzz 20310 3 -0.938789 1 Kr s 4 -0.541348 1 Kr s 20311 2 -0.160889 1 Kr s 20312 20313 ----------------------- 20314 Performance information 20315 ----------------------- 20316 20317 Timer overhead = 4.00D-07 seconds/call 20318 20319 Nr. of calls CPU time (s) Wall time (s) GFlops 20320 --------------- ------------------- ------------------------------ ------------------- 20321Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 20322dft: 1-e 4 4 4 0.0 0.0 0.0 1.98E-4 1.99E-4 2.00E-4 5.01E-5 0.0 0.0 0.0 20323dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 20324dft: xc 4 4 4 0.55 0.55 0.56 0.56 0.56 0.56 0.14 0.0 0.0 0.0 20325dft:xcrho 32 40 44 7.40E-2 7.77E-2 8.20E-2 7.55E-2 7.73E-2 7.95E-2 1.81E-3 0.0 0.0 0.0 20326dft:tabcd 32 40 44 4.80E-2 5.00E-2 5.40E-2 4.77E-2 4.94E-2 5.16E-2 1.17E-3 0.0 0.0 0.0 20327dft:ebf 32 40 44 2.60E-2 2.85E-2 3.00E-2 2.71E-2 2.90E-2 3.09E-2 7.02E-4 0.0 0.0 0.0 20328dft:excf 32 40 44 1.60E-2 1.80E-2 2.00E-2 1.65E-2 1.77E-2 1.87E-2 4.26E-4 0.0 0.0 0.0 20329dft:diag 5 5 5 0.0 0.0 0.0 6.79E-4 6.79E-4 6.80E-4 1.36E-4 0.0 0.0 0.0 20330dft:vcoul 4 4 4 0.0 7.50E-4 1.00E-3 4.03E-5 4.15E-5 4.32E-5 1.08E-5 0.0 0.0 0.0 20331dft:bld12 4 4 4 0.0 7.50E-4 1.00E-3 5.11E-4 5.12E-4 5.13E-4 1.28E-4 0.0 0.0 0.0 20332dft:diis 4 4 4 2.00E-3 2.75E-3 3.00E-3 1.73E-3 1.73E-3 1.73E-3 4.32E-4 0.0 0.0 0.0 20333dft:fockb 4 4 4 0.55 0.56 0.56 0.56 0.56 0.56 0.14 0.0 0.0 0.0 20334dft:dgemm 33 33 33 2.00E-3 2.75E-3 3.00E-3 1.31E-3 1.35E-3 1.37E-3 4.14E-5 0.0 0.0 0.0 20335dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 4.47E-3 4.47E-3 4.47E-3 4.47E-3 0.0 0.0 0.0 20336dft:scf 1 1 1 0.69 0.69 0.69 0.70 0.70 0.70 0.70 0.0 0.0 0.0 20337dft:total 1 1 1 0.71 0.71 0.71 0.72 0.72 0.72 0.72 0.0 0.0 0.0 20338 20339 The average no. of pstat calls per process was 2.26D+02 20340 with a timing overhead of 9.04D-05s 20341 20342 20343 Task times cpu: 0.7s wall: 0.7s 20344 20345 20346 NWChem Input Module 20347 ------------------- 20348 20349 20350 20351 NWChem DFT Module 20352 ----------------- 20353 20354 20355 20356 20357 Summary of "ao basis" -> "ao basis" (cartesian) 20358 ------------------------------------------------------------------------------ 20359 Tag Description Shells Functions and Types 20360 ---------------- ------------------------------ ------ --------------------- 20361 Kr user specified 11 29 5s4p2d 20362 20363 20364 Caching 1-el integrals 20365 20366 General Information 20367 ------------------- 20368 SCF calculation type: DFT 20369 Wavefunction type: closed shell. 20370 No. of atoms : 1 20371 No. of electrons : 36 20372 Alpha electrons : 18 20373 Beta electrons : 18 20374 Charge : 0 20375 Spin multiplicity: 1 20376 Use of symmetry is: off; symmetry adaption is: off 20377 Maximum number of iterations: 30 20378 AO basis - number of functions: 29 20379 number of shells: 11 20380 Convergence on energy requested: 1.00D-06 20381 Convergence on density requested: 1.00D-05 20382 Convergence on gradient requested: 5.00D-04 20383 20384 XC Information 20385 -------------- 20386 Slater Exchange Functional 1.000 local 20387 VWN V Correlation Functional 1.000 local 20388 20389 Grid Information 20390 ---------------- 20391 Grid used for XC integration: medium 20392 Radial quadrature: Mura-Knowles 20393 Angular quadrature: Lebedev. 20394 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 20395 --- ---------- --------- --------- --------- 20396 Kr 1.15 112 5.0 590 20397 Grid pruning is: on 20398 Number of quadrature shells: 112 20399 Spatial weights used: Erf1 20400 20401 Convergence Information 20402 ----------------------- 20403 Convergence aids based upon iterative change in 20404 total energy or number of iterations. 20405 Levelshifting, if invoked, occurs when the 20406 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 20407 DIIS, if invoked, will attempt to extrapolate 20408 using up to (NFOCK): 10 stored Fock matrices. 20409 20410 Damping( 0%) Levelshifting(0.5) DIIS 20411 --------------- ------------------- --------------- 20412 dE on: start ASAP start 20413 dE off: 2 iters 30 iters 30 iters 20414 20415 20416 Screening Tolerance Information 20417 ------------------------------- 20418 Density screening/tol_rho: 1.00D-10 20419 AO Gaussian exp screening on grid/accAOfunc: 14 20420 CD Gaussian exp screening on grid/accCDfunc: 20 20421 XC Gaussian exp screening on grid/accXCfunc: 20 20422 Schwarz screening/accCoul: 1.00D-08 20423 20424 ================================== 20425 === Current Density Functional === 20426 ================================== 20427 20428 1.00000000 Hartree-Fock Exchange 20429 1.00000000 M06 Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 20430 20431 Superposition of Atomic Density Guess 20432 ------------------------------------- 20433 20434 Sum of atomic energies: -2751.43658543 20435 20436 Non-variational initial energy 20437 ------------------------------ 20438 20439 Total energy = -2751.436585 20440 1-e energy = -3827.731820 20441 2-e energy = 1076.295235 20442 HOMO = -0.525439 20443 LUMO = 0.441898 20444 20445 Time after variat. SCF: 38.9 20446 Time prior to 1st pass: 38.9 20447 20448 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 20449 Record size in doubles = 12289 No. of grid_pts per rec = 3070 20450 Max. records in memory = 7 Max. recs in file = 253312716 20451 20452 20453 Memory utilization after 1st SCF pass: 20454 Heap Space remaining (MW): 13.02 13016800 20455 Stack Space remaining (MW): 13.11 13106953 20456 20457 convergence iter energy DeltaE RMS-Dens Diis-err time 20458 ---------------- ----- ----------------- --------- --------- --------- ------ 20459 d= 0,ls=0.0,diis 1 -2753.7104176102 -2.75D+03 4.04D-03 1.92D-02 39.0 20460 d= 0,ls=0.0,diis 2 -2753.7110854839 -6.68D-04 7.04D-04 2.63D-04 39.1 20461 d= 0,ls=0.0,diis 3 -2753.7111068600 -2.14D-05 1.04D-04 5.25D-06 39.3 20462 d= 0,ls=0.0,diis 4 -2753.7111073805 -5.21D-07 9.68D-06 4.76D-08 39.4 20463 20464 20465 Total DFT energy = -2753.711107380491 20466 One electron energy = -3828.572687275866 20467 Coulomb energy = 1170.779696616803 20468 Exchange-Corr. energy = -95.918116721428 20469 Nuclear repulsion energy = 0.000000000000 20470 20471 Numeric. integr. density = 35.999999987496 20472 20473 Total iterative time = 0.6s 20474 20475 20476 20477 DFT Final Molecular Orbital Analysis 20478 ------------------------------------ 20479 20480 Vector 8 Occ=2.000000D+00 E=-8.412336D+00 20481 MO Center= -2.3D-14, -1.9D-14, -4.2D-14, r^2= 9.7D-02 20482 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20483 ----- ------------ --------------- ----- ------------ --------------- 20484 11 0.864341 1 Kr pz 10 -0.578137 1 Kr py 20485 8 -0.356778 1 Kr pz 9 -0.341149 1 Kr px 20486 7 0.238641 1 Kr py 20487 20488 Vector 9 Occ=2.000000D+00 E=-8.412336D+00 20489 MO Center= 2.8D-13, 3.2D-13, 3.2D-13, r^2= 9.7D-02 20490 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20491 ----- ------------ --------------- ----- ------------ --------------- 20492 11 0.663670 1 Kr pz 10 0.652413 1 Kr py 20493 9 0.575856 1 Kr px 8 -0.273946 1 Kr pz 20494 7 -0.269300 1 Kr py 6 -0.237699 1 Kr px 20495 20496 Vector 10 Occ=2.000000D+00 E=-3.896475D+00 20497 MO Center= 9.7D-15, 2.6D-14, -5.6D-15, r^2= 1.1D-01 20498 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20499 ----- ------------ --------------- ----- ------------ --------------- 20500 21 0.899635 1 Kr dyy 18 -0.635330 1 Kr dxx 20501 22 -0.560943 1 Kr dyz 20 0.298390 1 Kr dxz 20502 23 -0.264305 1 Kr dzz 20503 20504 Vector 11 Occ=2.000000D+00 E=-3.896475D+00 20505 MO Center= 3.8D-14, 1.3D-14, 3.6D-14, r^2= 1.1D-01 20506 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20507 ----- ------------ --------------- ----- ------------ --------------- 20508 20 1.640230 1 Kr dxz 22 0.376353 1 Kr dyz 20509 19 0.316315 1 Kr dxy 20510 20511 Vector 12 Occ=2.000000D+00 E=-3.896475D+00 20512 MO Center= 8.3D-15, 2.3D-14, 3.4D-14, r^2= 1.1D-01 20513 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20514 ----- ------------ --------------- ----- ------------ --------------- 20515 22 1.433537 1 Kr dyz 23 -0.414893 1 Kr dzz 20516 21 0.390779 1 Kr dyy 19 0.365569 1 Kr dxy 20517 20 -0.365026 1 Kr dxz 20518 20519 Vector 13 Occ=2.000000D+00 E=-3.896475D+00 20520 MO Center= 2.1D-14, 1.0D-14, 4.0D-14, r^2= 1.1D-01 20521 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20522 ----- ------------ --------------- ----- ------------ --------------- 20523 23 0.862477 1 Kr dzz 18 -0.757989 1 Kr dxx 20524 22 0.555340 1 Kr dyz 20525 20526 Vector 14 Occ=2.000000D+00 E=-3.896475D+00 20527 MO Center= 1.9D-14, 2.4D-14, -8.2D-15, r^2= 1.1D-01 20528 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20529 ----- ------------ --------------- ----- ------------ --------------- 20530 19 1.652717 1 Kr dxy 22 -0.391198 1 Kr dyz 20531 20 -0.242172 1 Kr dxz 20532 20533 Vector 15 Occ=2.000000D+00 E=-1.181769D+00 20534 MO Center= 1.1D-13, 1.1D-13, 1.1D-13, r^2= 8.4D-01 20535 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20536 ----- ------------ --------------- ----- ------------ --------------- 20537 4 0.649310 1 Kr s 3 0.462445 1 Kr s 20538 5 -0.425770 1 Kr s 2 0.164774 1 Kr s 20539 20540 Vector 16 Occ=2.000000D+00 E=-5.583968D-01 20541 MO Center= -7.9D-13, -6.3D-13, -7.9D-13, r^2= 1.2D+00 20542 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20543 ----- ------------ --------------- ----- ------------ --------------- 20544 12 0.550484 1 Kr px 14 0.544509 1 Kr pz 20545 13 0.431093 1 Kr py 9 0.252586 1 Kr px 20546 11 0.249845 1 Kr pz 10 0.197804 1 Kr py 20547 15 0.164825 1 Kr px 17 0.163036 1 Kr pz 20548 20549 Vector 17 Occ=2.000000D+00 E=-5.583968D-01 20550 MO Center= 3.2D-14, -1.2D-13, -5.7D-14, r^2= 1.2D+00 20551 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20552 ----- ------------ --------------- ----- ------------ --------------- 20553 13 -0.638470 1 Kr py 12 0.605298 1 Kr px 20554 10 -0.292958 1 Kr py 9 0.277737 1 Kr px 20555 16 -0.191169 1 Kr py 15 0.181237 1 Kr px 20556 20557 Vector 18 Occ=2.000000D+00 E=-5.583968D-01 20558 MO Center= -7.0D-14, -7.8D-14, 1.1D-14, r^2= 1.2D+00 20559 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20560 ----- ------------ --------------- ----- ------------ --------------- 20561 14 0.691043 1 Kr pz 13 -0.438039 1 Kr py 20562 12 -0.340507 1 Kr px 11 0.317081 1 Kr pz 20563 17 0.206910 1 Kr pz 10 -0.200992 1 Kr py 20564 9 -0.156240 1 Kr px 20565 20566 Vector 19 Occ=0.000000D+00 E= 3.956639D-01 20567 MO Center= 1.8D-12, -4.2D-12, 2.6D-12, r^2= 3.6D+00 20568 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20569 ----- ------------ --------------- ----- ------------ --------------- 20570 16 1.019455 1 Kr py 13 -0.883980 1 Kr py 20571 17 -0.625491 1 Kr pz 14 0.542370 1 Kr pz 20572 15 -0.434073 1 Kr px 12 0.376389 1 Kr px 20573 10 -0.286807 1 Kr py 11 0.175972 1 Kr pz 20574 20575 Vector 20 Occ=0.000000D+00 E= 3.956639D-01 20576 MO Center= 2.1D-10, 1.0D-10, 2.2D-11, r^2= 3.6D+00 20577 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20578 ----- ------------ --------------- ----- ------------ --------------- 20579 15 1.138670 1 Kr px 12 -0.987352 1 Kr px 20580 16 0.555857 1 Kr py 13 -0.481990 1 Kr py 20581 9 -0.320346 1 Kr px 10 -0.156382 1 Kr py 20582 20583 Vector 21 Occ=0.000000D+00 E= 3.956639D-01 20584 MO Center= -4.8D-11, 6.8D-11, 1.4D-10, r^2= 3.6D+00 20585 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20586 ----- ------------ --------------- ----- ------------ --------------- 20587 17 1.101956 1 Kr pz 14 -0.955518 1 Kr pz 20588 16 0.520270 1 Kr py 13 -0.451132 1 Kr py 20589 15 -0.366003 1 Kr px 12 0.317365 1 Kr px 20590 11 -0.310018 1 Kr pz 20591 20592 Vector 22 Occ=0.000000D+00 E= 3.989872D-01 20593 MO Center= -1.7D-10, -1.7D-10, -1.7D-10, r^2= 2.8D+00 20594 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20595 ----- ------------ --------------- ----- ------------ --------------- 20596 5 3.715560 1 Kr s 4 1.881710 1 Kr s 20597 24 -0.793702 1 Kr dxx 27 -0.793702 1 Kr dyy 20598 29 -0.793702 1 Kr dzz 3 -0.345648 1 Kr s 20599 2 0.184070 1 Kr s 20600 20601 Vector 23 Occ=0.000000D+00 E= 6.594567D-01 20602 MO Center= 2.5D-14, 2.5D-14, 2.1D-14, r^2= 1.2D+00 20603 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20604 ----- ------------ --------------- ----- ------------ --------------- 20605 25 1.339886 1 Kr dxy 26 1.046669 1 Kr dxz 20606 28 0.435620 1 Kr dyz 19 -0.289705 1 Kr dxy 20607 20 -0.226306 1 Kr dxz 20608 20609 Vector 24 Occ=0.000000D+00 E= 6.594567D-01 20610 MO Center= 1.2D-14, 1.1D-14, -4.7D-15, r^2= 1.2D+00 20611 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20612 ----- ------------ --------------- ----- ------------ --------------- 20613 25 1.102347 1 Kr dxy 26 -1.076206 1 Kr dxz 20614 28 -0.575581 1 Kr dyz 27 -0.341429 1 Kr dyy 20615 24 0.295826 1 Kr dxx 19 -0.238345 1 Kr dxy 20616 20 0.232693 1 Kr dxz 20617 20618 Vector 25 Occ=0.000000D+00 E= 6.594567D-01 20619 MO Center= 2.6D-14, 1.4D-14, 2.4D-15, r^2= 1.2D+00 20620 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20621 ----- ------------ --------------- ----- ------------ --------------- 20622 24 0.834397 1 Kr dxx 27 -0.801935 1 Kr dyy 20623 26 0.495633 1 Kr dxz 28 0.330212 1 Kr dyz 20624 25 -0.285621 1 Kr dxy 18 -0.180410 1 Kr dxx 20625 21 0.173391 1 Kr dyy 20626 20627 Vector 26 Occ=0.000000D+00 E= 6.594567D-01 20628 MO Center= 6.5D-15, 1.1D-14, 2.8D-14, r^2= 1.2D+00 20629 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20630 ----- ------------ --------------- ----- ------------ --------------- 20631 29 0.993430 1 Kr dzz 27 -0.505749 1 Kr dyy 20632 24 -0.487680 1 Kr dxx 28 0.347155 1 Kr dyz 20633 23 -0.214795 1 Kr dzz 26 -0.156291 1 Kr dxz 20634 20635 Vector 27 Occ=0.000000D+00 E= 6.594567D-01 20636 MO Center= -7.9D-16, 6.8D-15, 2.1D-14, r^2= 1.2D+00 20637 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20638 ----- ------------ --------------- ----- ------------ --------------- 20639 28 1.538311 1 Kr dyz 26 -0.770196 1 Kr dxz 20640 22 -0.332607 1 Kr dyz 29 -0.214997 1 Kr dzz 20641 20 0.166529 1 Kr dxz 20642 20643 Vector 28 Occ=0.000000D+00 E= 2.037428D+00 20644 MO Center= -4.2D-14, -4.2D-14, -4.2D-14, r^2= 1.6D+00 20645 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20646 ----- ------------ --------------- ----- ------------ --------------- 20647 5 3.880852 1 Kr s 24 -1.940135 1 Kr dxx 20648 27 -1.940135 1 Kr dyy 29 -1.940135 1 Kr dzz 20649 3 -0.922820 1 Kr s 4 -0.612129 1 Kr s 20650 2 -0.168797 1 Kr s 20651 20652 ----------------------- 20653 Performance information 20654 ----------------------- 20655 20656 Timer overhead = 4.00D-07 seconds/call 20657 20658 Nr. of calls CPU time (s) Wall time (s) GFlops 20659 --------------- ------------------- ------------------------------ ------------------- 20660Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 20661dft: 1-e 4 4 4 0.0 0.0 0.0 1.97E-4 1.99E-4 2.01E-4 5.04E-5 0.0 0.0 0.0 20662dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 20663dft: xc 4 4 4 0.56 0.56 0.56 0.56 0.56 0.56 0.14 0.0 0.0 0.0 20664dft:xcrho 36 40 44 7.50E-2 7.77E-2 8.10E-2 7.50E-2 7.72E-2 8.01E-2 1.82E-3 0.0 0.0 0.0 20665dft:tabcd 36 40 44 4.50E-2 4.75E-2 5.10E-2 4.82E-2 4.90E-2 5.06E-2 1.15E-3 0.0 0.0 0.0 20666dft:ebf 36 40 44 2.60E-2 2.82E-2 3.10E-2 2.75E-2 2.93E-2 3.10E-2 7.04E-4 0.0 0.0 0.0 20667dft:excf 36 40 44 2.10E-2 2.40E-2 2.60E-2 2.20E-2 2.34E-2 2.47E-2 5.62E-4 0.0 0.0 0.0 20668dft:diag 5 5 5 0.0 0.0 0.0 6.80E-4 6.81E-4 6.82E-4 1.36E-4 0.0 0.0 0.0 20669dft:vcoul 4 4 4 0.0 0.0 0.0 3.00E-5 3.18E-5 3.41E-5 8.52E-6 0.0 0.0 0.0 20670dft:bld12 4 4 4 0.0 0.0 0.0 5.01E-4 5.02E-4 5.05E-4 1.26E-4 0.0 0.0 0.0 20671dft:diis 4 4 4 1.00E-3 1.50E-3 2.00E-3 1.71E-3 1.72E-3 1.72E-3 4.29E-4 0.0 0.0 0.0 20672dft:fockb 4 4 4 0.56 0.56 0.56 0.56 0.56 0.56 0.14 0.0 0.0 0.0 20673dft:dgemm 33 33 33 2.00E-3 2.00E-3 2.00E-3 1.30E-3 1.34E-3 1.36E-3 4.11E-5 0.0 0.0 0.0 20674dft:scfen 1 1 1 1.00E-3 2.75E-3 4.00E-3 4.64E-3 4.64E-3 4.64E-3 4.64E-3 0.0 0.0 0.0 20675dft:scf 1 1 1 0.69 0.70 0.70 0.70 0.70 0.70 0.70 0.0 0.0 0.0 20676dft:total 1 1 1 0.71 0.72 0.72 0.73 0.73 0.73 0.73 0.0 0.0 0.0 20677 20678 The average no. of pstat calls per process was 2.26D+02 20679 with a timing overhead of 9.04D-05s 20680 20681 20682 Task times cpu: 0.7s wall: 0.7s 20683 20684 20685 NWChem Input Module 20686 ------------------- 20687 20688 20689 20690 NWChem DFT Module 20691 ----------------- 20692 20693 20694 20695 20696 Summary of "ao basis" -> "ao basis" (cartesian) 20697 ------------------------------------------------------------------------------ 20698 Tag Description Shells Functions and Types 20699 ---------------- ------------------------------ ------ --------------------- 20700 Kr user specified 11 29 5s4p2d 20701 20702 20703 Caching 1-el integrals 20704 20705 General Information 20706 ------------------- 20707 SCF calculation type: DFT 20708 Wavefunction type: closed shell. 20709 No. of atoms : 1 20710 No. of electrons : 36 20711 Alpha electrons : 18 20712 Beta electrons : 18 20713 Charge : 0 20714 Spin multiplicity: 1 20715 Use of symmetry is: off; symmetry adaption is: off 20716 Maximum number of iterations: 30 20717 AO basis - number of functions: 29 20718 number of shells: 11 20719 Convergence on energy requested: 1.00D-06 20720 Convergence on density requested: 1.00D-05 20721 Convergence on gradient requested: 5.00D-04 20722 20723 XC Information 20724 -------------- 20725 Slater Exchange Functional 1.000 local 20726 VWN V Correlation Functional 1.000 local 20727 20728 Grid Information 20729 ---------------- 20730 Grid used for XC integration: medium 20731 Radial quadrature: Mura-Knowles 20732 Angular quadrature: Lebedev. 20733 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 20734 --- ---------- --------- --------- --------- 20735 Kr 1.15 112 5.0 590 20736 Grid pruning is: on 20737 Number of quadrature shells: 112 20738 Spatial weights used: Erf1 20739 20740 Convergence Information 20741 ----------------------- 20742 Convergence aids based upon iterative change in 20743 total energy or number of iterations. 20744 Levelshifting, if invoked, occurs when the 20745 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 20746 DIIS, if invoked, will attempt to extrapolate 20747 using up to (NFOCK): 10 stored Fock matrices. 20748 20749 Damping( 0%) Levelshifting(0.5) DIIS 20750 --------------- ------------------- --------------- 20751 dE on: start ASAP start 20752 dE off: 2 iters 30 iters 30 iters 20753 20754 20755 Screening Tolerance Information 20756 ------------------------------- 20757 Density screening/tol_rho: 1.00D-10 20758 AO Gaussian exp screening on grid/accAOfunc: 14 20759 CD Gaussian exp screening on grid/accCDfunc: 20 20760 XC Gaussian exp screening on grid/accXCfunc: 20 20761 Schwarz screening/accCoul: 1.00D-08 20762 20763 ================================== 20764 === Current Density Functional === 20765 ================================== 20766 20767 1.00000000 Hartree-Fock Exchange 20768 1.00000000 M06-L Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 20769 20770 Superposition of Atomic Density Guess 20771 ------------------------------------- 20772 20773 Sum of atomic energies: -2751.43658543 20774 20775 Non-variational initial energy 20776 ------------------------------ 20777 20778 Total energy = -2751.436585 20779 1-e energy = -3827.731820 20780 2-e energy = 1076.295235 20781 HOMO = -0.525439 20782 LUMO = 0.441898 20783 20784 Time after variat. SCF: 39.6 20785 Time prior to 1st pass: 39.6 20786 20787 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 20788 Record size in doubles = 12289 No. of grid_pts per rec = 3070 20789 Max. records in memory = 7 Max. recs in file = 253312716 20790 20791 20792 Memory utilization after 1st SCF pass: 20793 Heap Space remaining (MW): 13.02 13016800 20794 Stack Space remaining (MW): 13.11 13106953 20795 20796 convergence iter energy DeltaE RMS-Dens Diis-err time 20797 ---------------- ----- ----------------- --------- --------- --------- ------ 20798 d= 0,ls=0.0,diis 1 -2753.6607292069 -2.75D+03 3.20D-03 1.90D-02 39.7 20799 d= 0,ls=0.0,diis 2 -2753.6611206058 -3.91D-04 5.20D-04 1.54D-04 39.9 20800 d= 0,ls=0.0,diis 3 -2753.6611348221 -1.42D-05 7.01D-05 4.87D-06 40.0 20801 d= 0,ls=0.0,diis 4 -2753.6611352005 -3.78D-07 8.53D-06 3.17D-08 40.1 20802 20803 20804 Total DFT energy = -2753.661135200484 20805 One electron energy = -3828.441021481539 20806 Coulomb energy = 1170.638965184575 20807 Exchange-Corr. energy = -95.859078903519 20808 Nuclear repulsion energy = 0.000000000000 20809 20810 Numeric. integr. density = 35.999999987236 20811 20812 Total iterative time = 0.6s 20813 20814 20815 20816 DFT Final Molecular Orbital Analysis 20817 ------------------------------------ 20818 20819 Vector 8 Occ=2.000000D+00 E=-8.417633D+00 20820 MO Center= -1.3D-13, 5.2D-14, 1.6D-13, r^2= 9.7D-02 20821 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20822 ----- ------------ --------------- ----- ------------ --------------- 20823 11 0.877467 1 Kr pz 9 -0.553189 1 Kr px 20824 8 -0.362117 1 Kr pz 10 0.347198 1 Kr py 20825 6 0.228293 1 Kr px 20826 20827 Vector 9 Occ=2.000000D+00 E=-8.417633D+00 20828 MO Center= -1.3D-14, -3.6D-14, -9.3D-15, r^2= 9.7D-02 20829 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20830 ----- ------------ --------------- ----- ------------ --------------- 20831 10 0.864413 1 Kr py 11 -0.567211 1 Kr pz 20832 7 -0.356730 1 Kr py 9 -0.357177 1 Kr px 20833 8 0.234079 1 Kr pz 20834 20835 Vector 10 Occ=2.000000D+00 E=-3.898236D+00 20836 MO Center= 8.0D-16, 5.6D-15, 2.2D-14, r^2= 1.1D-01 20837 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20838 ----- ------------ --------------- ----- ------------ --------------- 20839 23 0.932344 1 Kr dzz 20 -0.541929 1 Kr dxz 20840 21 -0.511952 1 Kr dyy 18 -0.420392 1 Kr dxx 20841 22 0.205365 1 Kr dyz 20842 20843 Vector 11 Occ=2.000000D+00 E=-3.898236D+00 20844 MO Center= 1.6D-14, -6.3D-15, 1.3D-14, r^2= 1.1D-01 20845 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20846 ----- ------------ --------------- ----- ------------ --------------- 20847 20 1.392230 1 Kr dxz 22 -0.562370 1 Kr dyz 20848 19 -0.489356 1 Kr dxy 23 0.346797 1 Kr dzz 20849 18 -0.344367 1 Kr dxx 20850 20851 Vector 12 Occ=2.000000D+00 E=-3.898236D+00 20852 MO Center= 2.5D-14, 2.0D-14, 9.3D-15, r^2= 1.1D-01 20853 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20854 ----- ------------ --------------- ----- ------------ --------------- 20855 21 -0.792561 1 Kr dyy 18 0.764492 1 Kr dxx 20856 20 0.545063 1 Kr dxz 19 0.497405 1 Kr dxy 20857 20858 Vector 13 Occ=2.000000D+00 E=-3.898236D+00 20859 MO Center= 2.3D-15, 1.7D-14, -3.7D-15, r^2= 1.1D-01 20860 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20861 ----- ------------ --------------- ----- ------------ --------------- 20862 19 1.228571 1 Kr dxy 22 -1.155638 1 Kr dyz 20863 18 -0.171672 1 Kr dxx 21 0.161673 1 Kr dyy 20864 20865 Vector 14 Occ=2.000000D+00 E=-3.898236D+00 20866 MO Center= 2.1D-14, 3.0D-14, 2.5D-14, r^2= 1.1D-01 20867 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20868 ----- ------------ --------------- ----- ------------ --------------- 20869 22 1.130200 1 Kr dyz 19 0.977637 1 Kr dxy 20870 20 0.653620 1 Kr dxz 18 -0.285216 1 Kr dxx 20871 21 0.272385 1 Kr dyy 20872 20873 Vector 15 Occ=2.000000D+00 E=-1.185336D+00 20874 MO Center= -1.4D-13, -1.4D-13, -1.4D-13, r^2= 8.4D-01 20875 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20876 ----- ------------ --------------- ----- ------------ --------------- 20877 4 0.648210 1 Kr s 3 0.475379 1 Kr s 20878 5 -0.467623 1 Kr s 2 0.165560 1 Kr s 20879 20880 Vector 16 Occ=2.000000D+00 E=-5.571540D-01 20881 MO Center= -9.8D-14, -9.7D-14, -3.0D-13, r^2= 1.2D+00 20882 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20883 ----- ------------ --------------- ----- ------------ --------------- 20884 14 0.835033 1 Kr pz 11 0.384295 1 Kr pz 20885 17 0.253326 1 Kr pz 12 0.205014 1 Kr px 20886 13 0.204445 1 Kr py 20887 20888 Vector 17 Occ=2.000000D+00 E=-5.571540D-01 20889 MO Center= -1.2D-13, -2.0D-13, 3.1D-14, r^2= 1.2D+00 20890 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20891 ----- ------------ --------------- ----- ------------ --------------- 20892 13 0.742641 1 Kr py 12 0.390486 1 Kr px 20893 10 0.341774 1 Kr py 14 -0.277694 1 Kr pz 20894 16 0.225296 1 Kr py 9 0.179707 1 Kr px 20895 20896 Vector 18 Occ=2.000000D+00 E=-5.571540D-01 20897 MO Center= -7.9D-14, -3.2D-15, -2.6D-14, r^2= 1.2D+00 20898 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20899 ----- ------------ --------------- ----- ------------ --------------- 20900 12 0.765897 1 Kr px 13 -0.433354 1 Kr py 20901 9 0.352477 1 Kr px 15 0.232352 1 Kr px 20902 10 -0.199436 1 Kr py 20903 20904 Vector 19 Occ=0.000000D+00 E= 4.049441D-01 20905 MO Center= 1.1D-11, 1.1D-11, 1.1D-11, r^2= 2.8D+00 20906 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20907 ----- ------------ --------------- ----- ------------ --------------- 20908 5 3.641154 1 Kr s 4 1.895051 1 Kr s 20909 24 -0.757242 1 Kr dxx 27 -0.757242 1 Kr dyy 20910 29 -0.757242 1 Kr dzz 3 -0.328870 1 Kr s 20911 2 0.188107 1 Kr s 20912 20913 Vector 20 Occ=0.000000D+00 E= 4.195615D-01 20914 MO Center= -1.0D-11, -1.7D-12, 1.5D-12, r^2= 3.6D+00 20915 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20916 ----- ------------ --------------- ----- ------------ --------------- 20917 15 1.240958 1 Kr px 12 -1.078432 1 Kr px 20918 9 -0.350800 1 Kr px 16 0.210590 1 Kr py 20919 13 -0.183009 1 Kr py 17 -0.182063 1 Kr pz 20920 14 0.158218 1 Kr pz 20921 20922 Vector 21 Occ=0.000000D+00 E= 4.195615D-01 20923 MO Center= -1.7D-12, 1.2D-12, -1.1D-11, r^2= 3.6D+00 20924 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20925 ----- ------------ --------------- ----- ------------ --------------- 20926 17 1.247487 1 Kr pz 14 -1.084105 1 Kr pz 20927 11 -0.352646 1 Kr pz 15 0.206236 1 Kr px 20928 12 -0.179226 1 Kr px 20929 20930 Vector 22 Occ=0.000000D+00 E= 4.195615D-01 20931 MO Center= 1.5D-12, -1.0D-11, -1.3D-12, r^2= 3.6D+00 20932 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20933 ----- ------------ --------------- ----- ------------ --------------- 20934 16 1.246759 1 Kr py 13 -1.083473 1 Kr py 20935 10 -0.352440 1 Kr py 15 -0.186980 1 Kr px 20936 17 0.167637 1 Kr pz 12 0.162492 1 Kr px 20937 20938 Vector 23 Occ=0.000000D+00 E= 6.769894D-01 20939 MO Center= 5.7D-15, 5.2D-15, 4.4D-15, r^2= 1.2D+00 20940 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20941 ----- ------------ --------------- ----- ------------ --------------- 20942 25 1.314859 1 Kr dxy 28 1.117328 1 Kr dyz 20943 26 0.340918 1 Kr dxz 19 -0.285280 1 Kr dxy 20944 22 -0.242423 1 Kr dyz 20945 20946 Vector 24 Occ=0.000000D+00 E= 6.769894D-01 20947 MO Center= 5.4D-15, 1.1D-15, 2.5D-15, r^2= 1.2D+00 20948 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20949 ----- ------------ --------------- ----- ------------ --------------- 20950 24 0.998342 1 Kr dxx 29 -0.642603 1 Kr dzz 20951 27 -0.355739 1 Kr dyy 18 -0.216607 1 Kr dxx 20952 28 -0.157267 1 Kr dyz 20953 20954 Vector 25 Occ=0.000000D+00 E= 6.769894D-01 20955 MO Center= 5.1D-15, -6.3D-16, 3.0D-15, r^2= 1.2D+00 20956 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20957 ----- ------------ --------------- ----- ------------ --------------- 20958 26 1.669359 1 Kr dxz 25 -0.537088 1 Kr dxy 20959 20 -0.362195 1 Kr dxz 20960 20961 Vector 26 Occ=0.000000D+00 E= 6.769894D-01 20962 MO Center= 1.2D-16, 5.7D-15, 2.6D-15, r^2= 1.2D+00 20963 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20964 ----- ------------ --------------- ----- ------------ --------------- 20965 27 0.900196 1 Kr dyy 29 -0.733880 1 Kr dzz 20966 28 -0.461293 1 Kr dyz 25 0.303178 1 Kr dxy 20967 26 0.242933 1 Kr dxz 21 -0.195312 1 Kr dyy 20968 24 -0.166316 1 Kr dxx 23 0.159227 1 Kr dzz 20969 20970 Vector 27 Occ=0.000000D+00 E= 6.769894D-01 20971 MO Center= -1.3D-15, 3.4D-15, 2.0D-15, r^2= 1.2D+00 20972 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20973 ----- ------------ --------------- ----- ------------ --------------- 20974 28 1.272574 1 Kr dyz 25 -1.003298 1 Kr dxy 20975 26 -0.368988 1 Kr dxz 27 0.306364 1 Kr dyy 20976 29 -0.288396 1 Kr dzz 22 -0.276106 1 Kr dyz 20977 19 0.217682 1 Kr dxy 20978 20979 Vector 28 Occ=0.000000D+00 E= 2.076463D+00 20980 MO Center= -9.1D-14, -9.1D-14, -9.1D-14, r^2= 1.7D+00 20981 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20982 ----- ------------ --------------- ----- ------------ --------------- 20983 5 3.943572 1 Kr s 24 -1.953268 1 Kr dxx 20984 27 -1.953268 1 Kr dyy 29 -1.953268 1 Kr dzz 20985 3 -0.937737 1 Kr s 4 -0.568622 1 Kr s 20986 2 -0.162564 1 Kr s 20987 20988 ----------------------- 20989 Performance information 20990 ----------------------- 20991 20992 Timer overhead = 2.00D-07 seconds/call 20993 20994 Nr. of calls CPU time (s) Wall time (s) GFlops 20995 --------------- ------------------- ------------------------------ ------------------- 20996Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 20997dft: 1-e 4 4 4 0.0 0.0 0.0 1.95E-4 1.96E-4 1.97E-4 4.92E-5 0.0 0.0 0.0 20998dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 20999dft: xc 4 4 4 0.56 0.56 0.56 0.56 0.56 0.56 0.14 0.0 0.0 0.0 21000dft:xcrho 32 40 44 7.40E-2 7.87E-2 8.50E-2 7.48E-2 7.67E-2 7.93E-2 1.80E-3 0.0 0.0 0.0 21001dft:tabcd 32 40 44 5.10E-2 5.17E-2 5.40E-2 4.82E-2 4.88E-2 5.02E-2 1.14E-3 0.0 0.0 0.0 21002dft:ebf 32 40 44 2.70E-2 2.85E-2 2.90E-2 2.75E-2 2.92E-2 3.08E-2 7.01E-4 0.0 0.0 0.0 21003dft:excf 32 40 44 1.90E-2 2.07E-2 2.30E-2 2.20E-2 2.33E-2 2.47E-2 5.61E-4 0.0 0.0 0.0 21004dft:diag 5 5 5 0.0 0.0 0.0 6.76E-4 6.77E-4 6.77E-4 1.35E-4 0.0 0.0 0.0 21005dft:vcoul 4 4 4 0.0 0.0 0.0 3.08E-5 3.21E-5 3.39E-5 8.46E-6 0.0 0.0 0.0 21006dft:bld12 4 4 4 0.0 0.0 0.0 5.03E-4 5.04E-4 5.06E-4 1.26E-4 0.0 0.0 0.0 21007dft:diis 4 4 4 0.0 0.0 0.0 1.70E-3 1.70E-3 1.70E-3 4.25E-4 0.0 0.0 0.0 21008dft:fockb 4 4 4 0.56 0.56 0.56 0.56 0.56 0.56 0.14 0.0 0.0 0.0 21009dft:dgemm 33 33 33 9.99E-4 1.00E-3 1.00E-3 1.29E-3 1.32E-3 1.34E-3 4.06E-5 0.0 0.0 0.0 21010dft:scfen 1 1 1 1.00E-3 2.25E-3 4.00E-3 4.57E-3 4.57E-3 4.57E-3 4.57E-3 0.0 0.0 0.0 21011dft:scf 1 1 1 0.69 0.69 0.69 0.70 0.70 0.70 0.70 0.0 0.0 0.0 21012dft:total 1 1 1 0.71 0.71 0.72 0.72 0.72 0.72 0.72 0.0 0.0 0.0 21013 21014 The average no. of pstat calls per process was 2.26D+02 21015 with a timing overhead of 4.52D-05s 21016 21017 21018 Task times cpu: 0.7s wall: 0.7s 21019 21020 21021 NWChem Input Module 21022 ------------------- 21023 21024 21025 21026 NWChem DFT Module 21027 ----------------- 21028 21029 21030 21031 21032 Summary of "ao basis" -> "ao basis" (cartesian) 21033 ------------------------------------------------------------------------------ 21034 Tag Description Shells Functions and Types 21035 ---------------- ------------------------------ ------ --------------------- 21036 Kr user specified 11 29 5s4p2d 21037 21038 21039 Caching 1-el integrals 21040 21041 General Information 21042 ------------------- 21043 SCF calculation type: DFT 21044 Wavefunction type: closed shell. 21045 No. of atoms : 1 21046 No. of electrons : 36 21047 Alpha electrons : 18 21048 Beta electrons : 18 21049 Charge : 0 21050 Spin multiplicity: 1 21051 Use of symmetry is: off; symmetry adaption is: off 21052 Maximum number of iterations: 30 21053 AO basis - number of functions: 29 21054 number of shells: 11 21055 Convergence on energy requested: 1.00D-06 21056 Convergence on density requested: 1.00D-05 21057 Convergence on gradient requested: 5.00D-04 21058 21059 XC Information 21060 -------------- 21061 Slater Exchange Functional 1.000 local 21062 VWN V Correlation Functional 1.000 local 21063 21064 Grid Information 21065 ---------------- 21066 Grid used for XC integration: medium 21067 Radial quadrature: Mura-Knowles 21068 Angular quadrature: Lebedev. 21069 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 21070 --- ---------- --------- --------- --------- 21071 Kr 1.15 112 5.0 590 21072 Grid pruning is: on 21073 Number of quadrature shells: 112 21074 Spatial weights used: Erf1 21075 21076 Convergence Information 21077 ----------------------- 21078 Convergence aids based upon iterative change in 21079 total energy or number of iterations. 21080 Levelshifting, if invoked, occurs when the 21081 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 21082 DIIS, if invoked, will attempt to extrapolate 21083 using up to (NFOCK): 10 stored Fock matrices. 21084 21085 Damping( 0%) Levelshifting(0.5) DIIS 21086 --------------- ------------------- --------------- 21087 dE on: start ASAP start 21088 dE off: 2 iters 30 iters 30 iters 21089 21090 21091 Screening Tolerance Information 21092 ------------------------------- 21093 Density screening/tol_rho: 1.00D-10 21094 AO Gaussian exp screening on grid/accAOfunc: 14 21095 CD Gaussian exp screening on grid/accCDfunc: 20 21096 XC Gaussian exp screening on grid/accXCfunc: 20 21097 Schwarz screening/accCoul: 1.00D-08 21098 21099 ================================== 21100 === Current Density Functional === 21101 ================================== 21102 21103 1.00000000 Hartree-Fock Exchange 21104 1.00000000 M06-2X Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 21105 21106 Superposition of Atomic Density Guess 21107 ------------------------------------- 21108 21109 Sum of atomic energies: -2751.43658543 21110 21111 Non-variational initial energy 21112 ------------------------------ 21113 21114 Total energy = -2751.436585 21115 1-e energy = -3827.731820 21116 2-e energy = 1076.295235 21117 HOMO = -0.525439 21118 LUMO = 0.441898 21119 21120 Time after variat. SCF: 40.3 21121 Time prior to 1st pass: 40.3 21122 21123 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 21124 Record size in doubles = 12289 No. of grid_pts per rec = 3070 21125 Max. records in memory = 7 Max. recs in file = 253312716 21126 21127 21128 Memory utilization after 1st SCF pass: 21129 Heap Space remaining (MW): 13.02 13016800 21130 Stack Space remaining (MW): 13.11 13106953 21131 21132 convergence iter energy DeltaE RMS-Dens Diis-err time 21133 ---------------- ----- ----------------- --------- --------- --------- ------ 21134 d= 0,ls=0.0,diis 1 -2753.6884673253 -2.75D+03 3.84D-03 6.28D-03 40.4 21135 d= 0,ls=0.0,diis 2 -2753.6891578753 -6.91D-04 5.64D-04 3.43D-04 40.6 21136 d= 0,ls=0.0,diis 3 -2753.6891830986 -2.52D-05 5.18D-05 1.34D-06 40.7 21137 d= 0,ls=0.0,diis 4 -2753.6891832303 -1.32D-07 4.90D-06 1.18D-08 40.9 21138 21139 21140 Total DFT energy = -2753.689183230259 21141 One electron energy = -3828.746629400216 21142 Coulomb energy = 1170.955127435560 21143 Exchange-Corr. energy = -95.897681265603 21144 Nuclear repulsion energy = 0.000000000000 21145 21146 Numeric. integr. density = 35.999999987907 21147 21148 Total iterative time = 0.6s 21149 21150 21151 21152 DFT Final Molecular Orbital Analysis 21153 ------------------------------------ 21154 21155 Vector 8 Occ=2.000000D+00 E=-8.417775D+00 21156 MO Center= -8.4D-15, -1.5D-14, -2.1D-14, r^2= 9.7D-02 21157 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21158 ----- ------------ --------------- ----- ------------ --------------- 21159 11 0.859341 1 Kr pz 9 -0.645002 1 Kr px 21160 8 -0.354826 1 Kr pz 6 0.266325 1 Kr px 21161 10 0.203897 1 Kr py 21162 21163 Vector 9 Occ=2.000000D+00 E=-8.417775D+00 21164 MO Center= -1.2D-14, -1.8D-14, -1.2D-14, r^2= 9.7D-02 21165 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21166 ----- ------------ --------------- ----- ------------ --------------- 21167 10 0.962771 1 Kr py 11 -0.437593 1 Kr pz 21168 7 -0.397534 1 Kr py 9 -0.278659 1 Kr px 21169 8 0.180685 1 Kr pz 21170 21171 Vector 10 Occ=2.000000D+00 E=-3.897670D+00 21172 MO Center= 2.5D-15, 5.7D-15, 1.9D-14, r^2= 1.1D-01 21173 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21174 ----- ------------ --------------- ----- ------------ --------------- 21175 23 0.961222 1 Kr dzz 21 -0.625463 1 Kr dyy 21176 18 -0.335759 1 Kr dxx 20 0.264435 1 Kr dxz 21177 22 -0.155133 1 Kr dyz 21178 21179 Vector 11 Occ=2.000000D+00 E=-3.897670D+00 21180 MO Center= 9.8D-16, -3.2D-15, 6.6D-15, r^2= 1.1D-01 21181 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21182 ----- ------------ --------------- ----- ------------ --------------- 21183 20 1.214253 1 Kr dxz 22 -1.029785 1 Kr dyz 21184 19 -0.427686 1 Kr dxy 21 0.285912 1 Kr dyy 21185 18 -0.188637 1 Kr dxx 21186 21187 Vector 12 Occ=2.000000D+00 E=-3.897670D+00 21188 MO Center= 1.7D-14, 5.6D-15, 1.6D-16, r^2= 1.1D-01 21189 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21190 ----- ------------ --------------- ----- ------------ --------------- 21191 18 0.757675 1 Kr dxx 19 -0.698688 1 Kr dxy 21192 21 -0.621231 1 Kr dyy 20 0.602443 1 Kr dxz 21193 22 0.403772 1 Kr dyz 21194 21195 Vector 13 Occ=2.000000D+00 E=-3.897670D+00 21196 MO Center= 6.3D-15, 1.9D-14, 6.6D-15, r^2= 1.1D-01 21197 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21198 ----- ------------ --------------- ----- ------------ --------------- 21199 22 1.191532 1 Kr dyz 19 -0.726171 1 Kr dxy 21200 18 -0.508526 1 Kr dxx 20 0.450179 1 Kr dxz 21201 21 0.361310 1 Kr dyy 21202 21203 Vector 14 Occ=2.000000D+00 E=-3.897670D+00 21204 MO Center= 2.0D-14, 1.9D-14, 1.4D-14, r^2= 1.1D-01 21205 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21206 ----- ------------ --------------- ----- ------------ --------------- 21207 19 1.323390 1 Kr dxy 20 0.928133 1 Kr dxz 21208 22 0.551419 1 Kr dyz 21209 21210 Vector 15 Occ=2.000000D+00 E=-1.189722D+00 21211 MO Center= 9.8D-14, 9.7D-14, 9.7D-14, r^2= 8.4D-01 21212 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21213 ----- ------------ --------------- ----- ------------ --------------- 21214 4 0.649034 1 Kr s 3 0.472625 1 Kr s 21215 5 -0.444719 1 Kr s 2 0.165402 1 Kr s 21216 21217 Vector 16 Occ=2.000000D+00 E=-5.598905D-01 21218 MO Center= -4.4D-13, -4.9D-13, -4.7D-13, r^2= 1.2D+00 21219 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21220 ----- ------------ --------------- ----- ------------ --------------- 21221 13 0.537181 1 Kr py 14 0.521149 1 Kr pz 21222 12 0.481639 1 Kr px 10 0.246924 1 Kr py 21223 11 0.239554 1 Kr pz 9 0.221393 1 Kr px 21224 16 0.157498 1 Kr py 17 0.152798 1 Kr pz 21225 21226 Vector 17 Occ=2.000000D+00 E=-5.598905D-01 21227 MO Center= -6.3D-14, -3.2D-14, -2.2D-14, r^2= 1.2D+00 21228 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21229 ----- ------------ --------------- ----- ------------ --------------- 21230 12 0.730521 1 Kr px 14 -0.466282 1 Kr pz 21231 9 0.335796 1 Kr px 11 -0.214334 1 Kr pz 21232 15 0.214184 1 Kr px 13 -0.202622 1 Kr py 21233 21234 Vector 18 Occ=2.000000D+00 E=-5.598905D-01 21235 MO Center= -4.3D-14, -2.7D-14, -4.8D-14, r^2= 1.2D+00 21236 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21237 ----- ------------ --------------- ----- ------------ --------------- 21238 13 0.680086 1 Kr py 14 -0.550564 1 Kr pz 21239 10 0.312612 1 Kr py 11 -0.253075 1 Kr pz 21240 16 0.199397 1 Kr py 12 -0.162785 1 Kr px 21241 17 -0.161422 1 Kr pz 21242 21243 Vector 19 Occ=0.000000D+00 E= 4.205572D-01 21244 MO Center= 2.0D-11, 2.0D-11, 2.0D-11, r^2= 2.8D+00 21245 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21246 ----- ------------ --------------- ----- ------------ --------------- 21247 5 3.621672 1 Kr s 4 1.897617 1 Kr s 21248 24 -0.747057 1 Kr dxx 27 -0.747057 1 Kr dyy 21249 29 -0.747057 1 Kr dzz 3 -0.328503 1 Kr s 21250 2 0.189236 1 Kr s 21251 21252 Vector 20 Occ=0.000000D+00 E= 4.239029D-01 21253 MO Center= -2.9D-13, -1.6D-11, 2.9D-12, r^2= 3.6D+00 21254 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21255 ----- ------------ --------------- ----- ------------ --------------- 21256 16 1.253061 1 Kr py 13 -1.082757 1 Kr py 21257 10 -0.351747 1 Kr py 17 -0.225006 1 Kr pz 21258 14 0.194425 1 Kr pz 21259 21260 Vector 21 Occ=0.000000D+00 E= 4.239029D-01 21261 MO Center= -1.5D-11, 7.3D-13, 2.7D-12, r^2= 3.6D+00 21262 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21263 ----- ------------ --------------- ----- ------------ --------------- 21264 15 1.251463 1 Kr px 12 -1.081376 1 Kr px 21265 9 -0.351299 1 Kr px 17 -0.226278 1 Kr pz 21266 14 0.195524 1 Kr pz 21267 21268 Vector 22 Occ=0.000000D+00 E= 4.239029D-01 21269 MO Center= -4.9D-12, -4.5D-12, -2.6D-11, r^2= 3.6D+00 21270 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21271 ----- ------------ --------------- ----- ------------ --------------- 21272 17 1.232656 1 Kr pz 14 -1.065125 1 Kr pz 21273 11 -0.346019 1 Kr pz 15 0.233729 1 Kr px 21274 16 0.217256 1 Kr py 12 -0.201962 1 Kr px 21275 13 -0.187729 1 Kr py 21276 21277 Vector 23 Occ=0.000000D+00 E= 6.672918D-01 21278 MO Center= 2.5D-15, -5.6D-15, 4.8D-15, r^2= 1.2D+00 21279 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21280 ----- ------------ --------------- ----- ------------ --------------- 21281 26 1.252730 1 Kr dxz 25 -0.645177 1 Kr dxy 21282 28 -0.641608 1 Kr dyz 27 0.486466 1 Kr dyy 21283 29 -0.292411 1 Kr dzz 20 -0.272165 1 Kr dxz 21284 24 -0.194055 1 Kr dxx 21285 21286 Vector 24 Occ=0.000000D+00 E= 6.672918D-01 21287 MO Center= -1.6D-15, 3.4D-14, 4.1D-14, r^2= 1.2D+00 21288 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21289 ----- ------------ --------------- ----- ------------ --------------- 21290 28 1.271803 1 Kr dyz 29 -0.642014 1 Kr dzz 21291 27 0.571263 1 Kr dyy 22 -0.276309 1 Kr dyz 21292 21293 Vector 25 Occ=0.000000D+00 E= 6.672918D-01 21294 MO Center= 4.0D-14, 3.9D-14, 1.1D-14, r^2= 1.2D+00 21295 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21296 ----- ------------ --------------- ----- ------------ --------------- 21297 28 -0.862890 1 Kr dyz 25 0.790216 1 Kr dxy 21298 26 -0.761430 1 Kr dxz 27 0.623976 1 Kr dyy 21299 24 -0.314894 1 Kr dxx 29 -0.309081 1 Kr dzz 21300 22 0.187469 1 Kr dyz 19 -0.171680 1 Kr dxy 21301 20 0.165426 1 Kr dxz 21302 21303 Vector 26 Occ=0.000000D+00 E= 6.672918D-01 21304 MO Center= 5.7D-14, 3.5D-14, 3.2D-14, r^2= 1.2D+00 21305 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21306 ----- ------------ --------------- ----- ------------ --------------- 21307 24 0.824597 1 Kr dxx 25 0.822451 1 Kr dxy 21308 29 -0.539367 1 Kr dzz 26 0.491002 1 Kr dxz 21309 28 -0.308047 1 Kr dyz 27 -0.285231 1 Kr dyy 21310 18 -0.179150 1 Kr dxx 19 -0.178684 1 Kr dxy 21311 21312 Vector 27 Occ=0.000000D+00 E= 6.672918D-01 21313 MO Center= 3.8D-14, 3.4D-14, 4.5D-14, r^2= 1.2D+00 21314 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21315 ----- ------------ --------------- ----- ------------ --------------- 21316 25 1.181914 1 Kr dxy 26 0.846863 1 Kr dxz 21317 28 0.498248 1 Kr dyz 24 -0.466019 1 Kr dxx 21318 29 0.393475 1 Kr dzz 19 -0.256780 1 Kr dxy 21319 20 -0.183987 1 Kr dxz 21320 21321 Vector 28 Occ=0.000000D+00 E= 2.067318D+00 21322 MO Center= 2.8D-14, 2.8D-14, 2.8D-14, r^2= 1.7D+00 21323 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21324 ----- ------------ --------------- ----- ------------ --------------- 21325 5 3.965060 1 Kr s 24 -1.958051 1 Kr dxx 21326 27 -1.958051 1 Kr dyy 29 -1.958051 1 Kr dzz 21327 3 -0.932510 1 Kr s 4 -0.564125 1 Kr s 21328 2 -0.163752 1 Kr s 21329 21330 ----------------------- 21331 Performance information 21332 ----------------------- 21333 21334 Timer overhead = 5.00D-07 seconds/call 21335 21336 Nr. of calls CPU time (s) Wall time (s) GFlops 21337 --------------- ------------------- ------------------------------ ------------------- 21338Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 21339dft: 1-e 4 4 4 9.99E-4 1.00E-3 1.00E-3 2.04E-4 2.07E-4 2.08E-4 5.21E-5 0.0 0.0 0.0 21340dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 21341dft: xc 4 4 4 0.56 0.56 0.56 0.56 0.56 0.56 0.14 0.0 0.0 0.0 21342dft:xcrho 36 40 44 7.00E-2 7.50E-2 8.30E-2 7.33E-2 7.62E-2 7.89E-2 1.79E-3 0.0 0.0 0.0 21343dft:tabcd 36 40 44 4.60E-2 4.72E-2 4.90E-2 4.69E-2 4.80E-2 5.00E-2 1.14E-3 0.0 0.0 0.0 21344dft:ebf 36 40 44 2.80E-2 2.95E-2 3.00E-2 2.66E-2 2.87E-2 3.02E-2 6.86E-4 0.0 0.0 0.0 21345dft:excf 36 40 44 2.20E-2 2.35E-2 2.50E-2 2.22E-2 2.34E-2 2.47E-2 5.61E-4 0.0 0.0 0.0 21346dft:diag 5 5 5 0.0 7.50E-4 1.00E-3 6.93E-4 6.94E-4 6.95E-4 1.39E-4 0.0 0.0 0.0 21347dft:vcoul 4 4 4 0.0 0.0 0.0 3.10E-5 3.25E-5 3.31E-5 8.29E-6 0.0 0.0 0.0 21348dft:bld12 4 4 4 1.00E-3 1.00E-3 1.00E-3 5.10E-4 5.11E-4 5.12E-4 1.28E-4 0.0 0.0 0.0 21349dft:diis 4 4 4 2.00E-3 2.75E-3 3.00E-3 1.72E-3 1.72E-3 1.72E-3 4.31E-4 0.0 0.0 0.0 21350dft:fockb 4 4 4 0.56 0.56 0.56 0.56 0.56 0.56 0.14 0.0 0.0 0.0 21351dft:dgemm 33 33 33 1.00E-3 1.75E-3 2.00E-3 1.30E-3 1.34E-3 1.35E-3 4.10E-5 0.0 0.0 0.0 21352dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 4.66E-3 4.66E-3 4.66E-3 4.66E-3 0.0 0.0 0.0 21353dft:scf 1 1 1 0.69 0.69 0.69 0.70 0.70 0.70 0.70 0.0 0.0 0.0 21354dft:total 1 1 1 0.71 0.71 0.71 0.72 0.72 0.72 0.72 0.0 0.0 0.0 21355 21356 The average no. of pstat calls per process was 2.26D+02 21357 with a timing overhead of 1.13D-04s 21358 21359 21360 Task times cpu: 0.7s wall: 0.7s 21361 21362 21363 NWChem Input Module 21364 ------------------- 21365 21366 21367 21368 NWChem DFT Module 21369 ----------------- 21370 21371 21372 21373 21374 Summary of "ao basis" -> "ao basis" (cartesian) 21375 ------------------------------------------------------------------------------ 21376 Tag Description Shells Functions and Types 21377 ---------------- ------------------------------ ------ --------------------- 21378 Kr user specified 11 29 5s4p2d 21379 21380 21381 Caching 1-el integrals 21382 21383 General Information 21384 ------------------- 21385 SCF calculation type: DFT 21386 Wavefunction type: closed shell. 21387 No. of atoms : 1 21388 No. of electrons : 36 21389 Alpha electrons : 18 21390 Beta electrons : 18 21391 Charge : 0 21392 Spin multiplicity: 1 21393 Use of symmetry is: off; symmetry adaption is: off 21394 Maximum number of iterations: 30 21395 AO basis - number of functions: 29 21396 number of shells: 11 21397 Convergence on energy requested: 1.00D-06 21398 Convergence on density requested: 1.00D-05 21399 Convergence on gradient requested: 5.00D-04 21400 21401 XC Information 21402 -------------- 21403 Slater Exchange Functional 1.000 local 21404 VWN V Correlation Functional 1.000 local 21405 21406 Grid Information 21407 ---------------- 21408 Grid used for XC integration: medium 21409 Radial quadrature: Mura-Knowles 21410 Angular quadrature: Lebedev. 21411 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 21412 --- ---------- --------- --------- --------- 21413 Kr 1.15 112 5.0 590 21414 Grid pruning is: on 21415 Number of quadrature shells: 112 21416 Spatial weights used: Erf1 21417 21418 Convergence Information 21419 ----------------------- 21420 Convergence aids based upon iterative change in 21421 total energy or number of iterations. 21422 Levelshifting, if invoked, occurs when the 21423 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 21424 DIIS, if invoked, will attempt to extrapolate 21425 using up to (NFOCK): 10 stored Fock matrices. 21426 21427 Damping( 0%) Levelshifting(0.5) DIIS 21428 --------------- ------------------- --------------- 21429 dE on: start ASAP start 21430 dE off: 2 iters 30 iters 30 iters 21431 21432 21433 Screening Tolerance Information 21434 ------------------------------- 21435 Density screening/tol_rho: 1.00D-10 21436 AO Gaussian exp screening on grid/accAOfunc: 14 21437 CD Gaussian exp screening on grid/accCDfunc: 20 21438 XC Gaussian exp screening on grid/accXCfunc: 20 21439 Schwarz screening/accCoul: 1.00D-08 21440 21441 ================================== 21442 === Current Density Functional === 21443 ================================== 21444 21445 1.00000000 Hartree-Fock Exchange 21446 1.00000000 M06-HF Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 21447 21448 Superposition of Atomic Density Guess 21449 ------------------------------------- 21450 21451 Sum of atomic energies: -2751.43658543 21452 21453 Non-variational initial energy 21454 ------------------------------ 21455 21456 Total energy = -2751.436585 21457 1-e energy = -3827.731820 21458 2-e energy = 1076.295235 21459 HOMO = -0.525439 21460 LUMO = 0.441898 21461 21462 Time after variat. SCF: 41.0 21463 Time prior to 1st pass: 41.0 21464 21465 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 21466 Record size in doubles = 12289 No. of grid_pts per rec = 3070 21467 Max. records in memory = 7 Max. recs in file = 253312716 21468 21469 21470 Memory utilization after 1st SCF pass: 21471 Heap Space remaining (MW): 13.02 13016800 21472 Stack Space remaining (MW): 13.11 13106953 21473 21474 convergence iter energy DeltaE RMS-Dens Diis-err time 21475 ---------------- ----- ----------------- --------- --------- --------- ------ 21476 d= 0,ls=0.0,diis 1 -2753.9816620075 -2.75D+03 6.80D-03 2.33D-02 41.2 21477 d= 0,ls=0.0,diis 2 -2753.9841929427 -2.53D-03 9.68D-04 9.78D-04 41.3 21478 d= 0,ls=0.0,diis 3 -2753.9842534606 -6.05D-05 1.64D-04 9.74D-06 41.4 21479 d= 0,ls=0.0,diis 4 -2753.9842550707 -1.61D-06 2.80D-05 4.07D-07 41.6 21480 d= 0,ls=0.0,diis 5 -2753.9842551147 -4.41D-08 1.54D-06 6.98D-10 41.7 21481 21482 21483 Total DFT energy = -2753.984255114749 21484 One electron energy = -3829.302144902274 21485 Coulomb energy = 1171.527943573606 21486 Exchange-Corr. energy = -96.210053786081 21487 Nuclear repulsion energy = 0.000000000000 21488 21489 Numeric. integr. density = 35.999999989122 21490 21491 Total iterative time = 0.7s 21492 21493 21494 21495 DFT Final Molecular Orbital Analysis 21496 ------------------------------------ 21497 21498 Vector 8 Occ=2.000000D+00 E=-8.412794D+00 21499 MO Center= -2.3D-14, -2.8D-14, -5.1D-14, r^2= 9.7D-02 21500 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21501 ----- ------------ --------------- ----- ------------ --------------- 21502 11 0.887210 1 Kr pz 10 0.488938 1 Kr py 21503 9 0.410018 1 Kr px 8 -0.366477 1 Kr pz 21504 7 -0.201964 1 Kr py 6 -0.169365 1 Kr px 21505 21506 Vector 9 Occ=2.000000D+00 E=-8.412794D+00 21507 MO Center= -1.7D-15, 2.8D-15, 3.2D-16, r^2= 9.7D-02 21508 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21509 ----- ------------ --------------- ----- ------------ --------------- 21510 9 0.796437 1 Kr px 10 -0.747061 1 Kr py 21511 6 -0.328982 1 Kr px 7 0.308586 1 Kr py 21512 21513 Vector 10 Occ=2.000000D+00 E=-3.894431D+00 21514 MO Center= 5.5D-17, -2.9D-16, 3.9D-17, r^2= 1.1D-01 21515 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21516 ----- ------------ --------------- ----- ------------ --------------- 21517 21 0.838095 1 Kr dyy 20 0.810237 1 Kr dxz 21518 18 -0.424382 1 Kr dxx 23 -0.413713 1 Kr dzz 21519 19 -0.404450 1 Kr dxy 22 -0.205126 1 Kr dyz 21520 21521 Vector 11 Occ=2.000000D+00 E=-3.894431D+00 21522 MO Center= -3.9D-16, -7.3D-17, -3.8D-16, r^2= 1.1D-01 21523 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21524 ----- ------------ --------------- ----- ------------ --------------- 21525 20 1.454608 1 Kr dxz 21 -0.482728 1 Kr dyy 21526 23 0.434877 1 Kr dzz 21527 21528 Vector 12 Occ=2.000000D+00 E=-3.894431D+00 21529 MO Center= -3.5D-16, -2.7D-17, -3.5D-16, r^2= 1.1D-01 21530 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21531 ----- ------------ --------------- ----- ------------ --------------- 21532 18 0.887033 1 Kr dxx 23 -0.789799 1 Kr dzz 21533 20 0.351941 1 Kr dxz 21534 21535 Vector 13 Occ=2.000000D+00 E=-3.894431D+00 21536 MO Center= -3.9D-16, -4.4D-16, -2.4D-16, r^2= 1.1D-01 21537 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21538 ----- ------------ --------------- ----- ------------ --------------- 21539 19 1.411614 1 Kr dxy 22 0.875144 1 Kr dyz 21540 20 0.270120 1 Kr dxz 21 0.211149 1 Kr dyy 21541 21542 Vector 14 Occ=2.000000D+00 E=-3.894431D+00 21543 MO Center= -1.7D-17, -3.9D-16, 5.2D-17, r^2= 1.1D-01 21544 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21545 ----- ------------ --------------- ----- ------------ --------------- 21546 22 1.469764 1 Kr dyz 19 -0.896856 1 Kr dxy 21547 21548 Vector 15 Occ=2.000000D+00 E=-1.204052D+00 21549 MO Center= 1.2D-13, 1.2D-13, 1.2D-13, r^2= 8.4D-01 21550 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21551 ----- ------------ --------------- ----- ------------ --------------- 21552 4 0.645312 1 Kr s 3 0.486249 1 Kr s 21553 5 -0.444784 1 Kr s 2 0.164524 1 Kr s 21554 21555 Vector 16 Occ=2.000000D+00 E=-5.683066D-01 21556 MO Center= 4.8D-14, 1.5D-14, -9.2D-14, r^2= 1.2D+00 21557 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21558 ----- ------------ --------------- ----- ------------ --------------- 21559 14 0.825155 1 Kr pz 11 0.379094 1 Kr pz 21560 12 -0.357372 1 Kr px 17 0.226529 1 Kr pz 21561 9 -0.164184 1 Kr px 21562 21563 Vector 17 Occ=2.000000D+00 E=-5.683066D-01 21564 MO Center= 1.1D-14, -2.4D-13, -1.1D-14, r^2= 1.2D+00 21565 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21566 ----- ------------ --------------- ----- ------------ --------------- 21567 13 0.899145 1 Kr py 10 0.413087 1 Kr py 21568 16 0.246841 1 Kr py 21569 21570 Vector 18 Occ=2.000000D+00 E=-5.683066D-01 21571 MO Center= -2.7D-13, 1.0D-14, -1.2D-13, r^2= 1.2D+00 21572 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21573 ----- ------------ --------------- ----- ------------ --------------- 21574 12 0.827582 1 Kr px 9 0.380209 1 Kr px 21575 14 0.357513 1 Kr pz 15 0.227195 1 Kr px 21576 11 0.164249 1 Kr pz 21577 21578 Vector 19 Occ=0.000000D+00 E= 4.422332D-01 21579 MO Center= 2.5D-11, 2.4D-11, 2.4D-11, r^2= 2.8D+00 21580 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21581 ----- ------------ --------------- ----- ------------ --------------- 21582 5 3.550781 1 Kr s 4 1.907282 1 Kr s 21583 24 -0.712359 1 Kr dxx 27 -0.712359 1 Kr dyy 21584 29 -0.712359 1 Kr dzz 3 -0.309657 1 Kr s 21585 2 0.192362 1 Kr s 21586 21587 Vector 20 Occ=0.000000D+00 E= 4.434121D-01 21588 MO Center= -1.4D-12, 5.6D-12, -1.5D-11, r^2= 3.6D+00 21589 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21590 ----- ------------ --------------- ----- ------------ --------------- 21591 17 1.191379 1 Kr pz 14 -1.018484 1 Kr pz 21592 16 -0.443335 1 Kr py 13 0.378998 1 Kr py 21593 11 -0.330520 1 Kr pz 21594 21595 Vector 21 Occ=0.000000D+00 E= 4.434121D-01 21596 MO Center= -2.7D-11, -2.5D-11, -7.0D-12, r^2= 3.6D+00 21597 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21598 ----- ------------ --------------- ----- ------------ --------------- 21599 15 0.919146 1 Kr px 16 0.853916 1 Kr py 21600 12 -0.785759 1 Kr px 13 -0.729994 1 Kr py 21601 9 -0.254996 1 Kr px 10 -0.236899 1 Kr py 21602 17 0.232612 1 Kr pz 14 -0.198855 1 Kr pz 21603 21604 Vector 22 Occ=0.000000D+00 E= 4.434121D-01 21605 MO Center= 3.9D-12, -3.8D-12, -1.8D-12, r^2= 3.6D+00 21606 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21607 ----- ------------ --------------- ----- ------------ --------------- 21608 15 0.878123 1 Kr px 16 -0.838088 1 Kr py 21609 12 -0.750689 1 Kr px 13 0.716464 1 Kr py 21610 17 -0.393215 1 Kr pz 14 0.336152 1 Kr pz 21611 9 -0.243615 1 Kr px 10 0.232508 1 Kr py 21612 21613 Vector 23 Occ=0.000000D+00 E= 6.659397D-01 21614 MO Center= 1.6D-14, 1.4D-14, 7.3D-16, r^2= 1.2D+00 21615 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21616 ----- ------------ --------------- ----- ------------ --------------- 21617 25 1.752308 1 Kr dxy 19 -0.383166 1 Kr dxy 21618 28 0.175893 1 Kr dyz 21619 21620 Vector 24 Occ=0.000000D+00 E= 6.659397D-01 21621 MO Center= 8.5D-15, 1.6D-14, 6.1D-16, r^2= 1.2D+00 21622 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21623 ----- ------------ --------------- ----- ------------ --------------- 21624 27 0.973495 1 Kr dyy 24 -0.741438 1 Kr dxx 21625 29 -0.232057 1 Kr dzz 21 -0.212868 1 Kr dyy 21626 18 0.162126 1 Kr dxx 21627 21628 Vector 25 Occ=0.000000D+00 E= 6.659397D-01 21629 MO Center= 8.0D-15, 1.2D-15, 1.9D-14, r^2= 1.2D+00 21630 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21631 ----- ------------ --------------- ----- ------------ --------------- 21632 29 0.987870 1 Kr dzz 24 -0.690767 1 Kr dxx 21633 27 -0.297103 1 Kr dyy 23 -0.216011 1 Kr dzz 21634 18 0.151046 1 Kr dxx 21635 21636 Vector 26 Occ=0.000000D+00 E= 6.659397D-01 21637 MO Center= -3.0D-15, 1.2D-14, 1.4D-14, r^2= 1.2D+00 21638 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21639 ----- ------------ --------------- ----- ------------ --------------- 21640 28 1.718032 1 Kr dyz 22 -0.375671 1 Kr dyz 21641 26 -0.323319 1 Kr dxz 25 -0.183217 1 Kr dxy 21642 21643 Vector 27 Occ=0.000000D+00 E= 6.659397D-01 21644 MO Center= 1.7D-14, 3.4D-15, 1.6D-14, r^2= 1.2D+00 21645 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21646 ----- ------------ --------------- ----- ------------ --------------- 21647 26 1.727286 1 Kr dxz 20 -0.377694 1 Kr dxz 21648 28 0.338212 1 Kr dyz 21649 21650 Vector 28 Occ=0.000000D+00 E= 2.060422D+00 21651 MO Center= 8.1D-15, 8.2D-15, 8.2D-15, r^2= 1.7D+00 21652 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21653 ----- ------------ --------------- ----- ------------ --------------- 21654 5 4.029716 1 Kr s 24 -1.971754 1 Kr dxx 21655 27 -1.971754 1 Kr dyy 29 -1.971754 1 Kr dzz 21656 3 -0.932938 1 Kr s 4 -0.531888 1 Kr s 21657 2 -0.161759 1 Kr s 21658 21659 ----------------------- 21660 Performance information 21661 ----------------------- 21662 21663 Timer overhead = 3.00D-07 seconds/call 21664 21665 Nr. of calls CPU time (s) Wall time (s) GFlops 21666 --------------- ------------------- ------------------------------ ------------------- 21667Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 21668dft: 1-e 5 5 5 0.0 0.0 0.0 2.45E-4 2.47E-4 2.49E-4 4.97E-5 0.0 0.0 0.0 21669dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 21670dft: xc 5 5 5 0.69 0.70 0.70 0.70 0.70 0.70 0.14 0.0 0.0 0.0 21671dft:xcrho 40 50 55 9.50E-2 9.85E-2 0.10 9.41E-2 9.62E-2 9.86E-2 1.79E-3 0.0 0.0 0.0 21672dft:tabcd 40 50 55 6.00E-2 6.12E-2 6.20E-2 5.92E-2 6.11E-2 6.37E-2 1.16E-3 0.0 0.0 0.0 21673dft:ebf 40 50 55 3.30E-2 3.57E-2 3.80E-2 3.44E-2 3.66E-2 3.87E-2 7.04E-4 0.0 0.0 0.0 21674dft:excf 40 50 55 2.60E-2 2.75E-2 3.00E-2 2.79E-2 2.92E-2 3.05E-2 5.55E-4 0.0 0.0 0.0 21675dft:diag 6 6 6 2.00E-3 2.50E-3 3.00E-3 8.41E-4 8.41E-4 8.42E-4 1.40E-4 0.0 0.0 0.0 21676dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.91E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 21677dft:bld12 5 5 5 0.0 0.0 0.0 6.28E-4 6.29E-4 6.30E-4 1.26E-4 0.0 0.0 0.0 21678dft:diis 5 5 5 0.0 0.0 0.0 2.10E-3 2.10E-3 2.10E-3 4.21E-4 0.0 0.0 0.0 21679dft:fockb 5 5 5 0.69 0.70 0.70 0.70 0.70 0.70 0.14 0.0 0.0 0.0 21680dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 1.60E-3 1.64E-3 1.66E-3 4.05E-5 0.0 0.0 0.0 21681dft:scfen 1 1 1 2.00E-3 3.75E-3 5.00E-3 4.45E-3 4.45E-3 4.45E-3 4.45E-3 0.0 0.0 0.0 21682dft:scf 1 1 1 0.83 0.83 0.83 0.84 0.84 0.84 0.84 0.0 0.0 0.0 21683dft:total 1 1 1 0.85 0.85 0.86 0.86 0.86 0.86 0.86 0.0 0.0 0.0 21684 21685 The average no. of pstat calls per process was 2.81D+02 21686 with a timing overhead of 8.43D-05s 21687 21688 21689 Task times cpu: 0.9s wall: 0.9s 21690 21691 21692 NWChem Input Module 21693 ------------------- 21694 21695 21696 21697 NWChem DFT Module 21698 ----------------- 21699 21700 21701 21702 21703 Summary of "ao basis" -> "ao basis" (cartesian) 21704 ------------------------------------------------------------------------------ 21705 Tag Description Shells Functions and Types 21706 ---------------- ------------------------------ ------ --------------------- 21707 Kr user specified 11 29 5s4p2d 21708 21709 21710 Caching 1-el integrals 21711 21712 General Information 21713 ------------------- 21714 SCF calculation type: DFT 21715 Wavefunction type: closed shell. 21716 No. of atoms : 1 21717 No. of electrons : 36 21718 Alpha electrons : 18 21719 Beta electrons : 18 21720 Charge : 0 21721 Spin multiplicity: 1 21722 Use of symmetry is: off; symmetry adaption is: off 21723 Maximum number of iterations: 30 21724 AO basis - number of functions: 29 21725 number of shells: 11 21726 Convergence on energy requested: 1.00D-06 21727 Convergence on density requested: 1.00D-05 21728 Convergence on gradient requested: 5.00D-04 21729 21730 XC Information 21731 -------------- 21732 Slater Exchange Functional 1.000 local 21733 VWN V Correlation Functional 1.000 local 21734 21735 Grid Information 21736 ---------------- 21737 Grid used for XC integration: medium 21738 Radial quadrature: Mura-Knowles 21739 Angular quadrature: Lebedev. 21740 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 21741 --- ---------- --------- --------- --------- 21742 Kr 1.15 112 5.0 590 21743 Grid pruning is: on 21744 Number of quadrature shells: 112 21745 Spatial weights used: Erf1 21746 21747 Convergence Information 21748 ----------------------- 21749 Convergence aids based upon iterative change in 21750 total energy or number of iterations. 21751 Levelshifting, if invoked, occurs when the 21752 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 21753 DIIS, if invoked, will attempt to extrapolate 21754 using up to (NFOCK): 10 stored Fock matrices. 21755 21756 Damping( 0%) Levelshifting(0.5) DIIS 21757 --------------- ------------------- --------------- 21758 dE on: start ASAP start 21759 dE off: 2 iters 30 iters 30 iters 21760 21761 21762 Screening Tolerance Information 21763 ------------------------------- 21764 Density screening/tol_rho: 1.00D-10 21765 AO Gaussian exp screening on grid/accAOfunc: 14 21766 CD Gaussian exp screening on grid/accCDfunc: 20 21767 XC Gaussian exp screening on grid/accXCfunc: 20 21768 Schwarz screening/accCoul: 1.00D-08 21769 21770 ================================== 21771 === Current Density Functional === 21772 ================================== 21773 21774 1.00000000 Hartree-Fock Exchange 21775 1.00000000 M08-HX Correlation (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) 21776 21777 Superposition of Atomic Density Guess 21778 ------------------------------------- 21779 21780 Sum of atomic energies: -2751.43658543 21781 21782 Non-variational initial energy 21783 ------------------------------ 21784 21785 Total energy = -2751.436585 21786 1-e energy = -3827.731820 21787 2-e energy = 1076.295235 21788 HOMO = -0.525439 21789 LUMO = 0.441898 21790 21791 Time after variat. SCF: 41.9 21792 Time prior to 1st pass: 41.9 21793 21794 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 21795 Record size in doubles = 12289 No. of grid_pts per rec = 3070 21796 Max. records in memory = 7 Max. recs in file = 253312716 21797 21798 21799 Memory utilization after 1st SCF pass: 21800 Heap Space remaining (MW): 13.02 13016800 21801 Stack Space remaining (MW): 13.11 13106953 21802 21803 convergence iter energy DeltaE RMS-Dens Diis-err time 21804 ---------------- ----- ----------------- --------- --------- --------- ------ 21805 d= 0,ls=0.0,diis 1 -2752.5326900619 -2.75D+03 1.02D-02 5.94D-02 42.0 21806 d= 0,ls=0.0,diis 2 -2752.5362059958 -3.52D-03 1.51D-03 1.02D-03 42.2 21807 d= 0,ls=0.0,diis 3 -2752.5362859079 -7.99D-05 1.77D-04 1.62D-05 42.3 21808 d= 0,ls=0.0,diis 4 -2752.5362877306 -1.82D-06 1.68D-05 2.48D-07 42.4 21809 d= 0,ls=0.0,diis 5 -2752.5362877551 -2.45D-08 3.29D-06 1.55D-09 42.6 21810 21811 21812 Total DFT energy = -2752.536287755081 21813 One electron energy = -3828.878961554920 21814 Coulomb energy = 1171.103620194574 21815 Exchange-Corr. energy = -94.760946394734 21816 Nuclear repulsion energy = 0.000000000000 21817 21818 Numeric. integr. density = 35.999999988585 21819 21820 Total iterative time = 0.7s 21821 21822 21823 21824 DFT Final Molecular Orbital Analysis 21825 ------------------------------------ 21826 21827 Vector 8 Occ=2.000000D+00 E=-8.427847D+00 21828 MO Center= 1.2D-13, -2.2D-13, -2.2D-13, r^2= 9.6D-02 21829 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21830 ----- ------------ --------------- ----- ------------ --------------- 21831 9 0.776758 1 Kr px 11 -0.553095 1 Kr pz 21832 10 -0.538117 1 Kr py 6 -0.320786 1 Kr px 21833 8 0.228418 1 Kr pz 7 0.222232 1 Kr py 21834 21835 Vector 9 Occ=2.000000D+00 E=-8.427847D+00 21836 MO Center= -8.5D-14, -5.7D-16, -1.6D-13, r^2= 9.6D-02 21837 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21838 ----- ------------ --------------- ----- ------------ --------------- 21839 11 -0.805488 1 Kr pz 10 0.739081 1 Kr py 21840 8 0.332651 1 Kr pz 7 -0.305226 1 Kr py 21841 21842 Vector 10 Occ=2.000000D+00 E=-3.879439D+00 21843 MO Center= 1.4D-13, 1.3D-13, 1.0D-13, r^2= 1.1D-01 21844 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21845 ----- ------------ --------------- ----- ------------ --------------- 21846 19 1.218694 1 Kr dxy 22 0.947481 1 Kr dyz 21847 20 0.704207 1 Kr dxz 23 -0.164508 1 Kr dzz 21848 21849 Vector 11 Occ=2.000000D+00 E=-3.879439D+00 21850 MO Center= 1.9D-14, -2.3D-14, 8.5D-14, r^2= 1.1D-01 21851 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21852 ----- ------------ --------------- ----- ------------ --------------- 21853 20 1.293252 1 Kr dxz 22 -0.967454 1 Kr dyz 21854 23 0.309805 1 Kr dzz 18 -0.269817 1 Kr dxx 21855 19 0.150970 1 Kr dxy 21856 21857 Vector 12 Occ=2.000000D+00 E=-3.879439D+00 21858 MO Center= 6.2D-14, 1.1D-13, 1.2D-13, r^2= 1.1D-01 21859 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21860 ----- ------------ --------------- ----- ------------ --------------- 21861 22 0.962466 1 Kr dyz 23 0.738470 1 Kr dzz 21862 19 -0.543515 1 Kr dxy 18 -0.503625 1 Kr dxx 21863 21 -0.234845 1 Kr dyy 20 0.204970 1 Kr dxz 21864 21865 Vector 13 Occ=2.000000D+00 E=-3.879439D+00 21866 MO Center= 2.9D-14, -1.6D-14, 8.2D-17, r^2= 1.1D-01 21867 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21868 ----- ------------ --------------- ----- ------------ --------------- 21869 19 1.080567 1 Kr dxy 20 -0.869734 1 Kr dxz 21870 23 0.520269 1 Kr dzz 22 -0.451873 1 Kr dyz 21871 18 -0.349198 1 Kr dxx 21 -0.171071 1 Kr dyy 21872 21873 Vector 14 Occ=2.000000D+00 E=-3.879439D+00 21874 MO Center= 7.3D-14, 1.2D-13, 1.6D-14, r^2= 1.1D-01 21875 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21876 ----- ------------ --------------- ----- ------------ --------------- 21877 21 0.950736 1 Kr dyy 18 -0.723551 1 Kr dxx 21878 23 -0.227186 1 Kr dzz 21879 21880 Vector 15 Occ=2.000000D+00 E=-1.186425D+00 21881 MO Center= 5.1D-12, 5.1D-12, 5.1D-12, r^2= 8.5D-01 21882 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21883 ----- ------------ --------------- ----- ------------ --------------- 21884 4 0.637898 1 Kr s 3 0.452737 1 Kr s 21885 5 -0.371740 1 Kr s 2 0.161059 1 Kr s 21886 21887 Vector 16 Occ=2.000000D+00 E=-5.614810D-01 21888 MO Center= -9.2D-12, -6.3D-12, -1.5D-11, r^2= 1.2D+00 21889 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21890 ----- ------------ --------------- ----- ------------ --------------- 21891 14 0.715529 1 Kr pz 12 0.446845 1 Kr px 21892 11 0.326603 1 Kr pz 13 0.303180 1 Kr py 21893 9 0.203962 1 Kr px 17 0.202350 1 Kr pz 21894 21895 Vector 17 Occ=2.000000D+00 E=-5.614810D-01 21896 MO Center= -1.5D-12, -5.4D-12, 3.0D-12, r^2= 1.2D+00 21897 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21898 ----- ------------ --------------- ----- ------------ --------------- 21899 13 0.752759 1 Kr py 14 -0.443800 1 Kr pz 21900 10 0.343597 1 Kr py 16 0.212879 1 Kr py 21901 11 -0.202573 1 Kr pz 12 0.199915 1 Kr px 21902 21903 Vector 18 Occ=2.000000D+00 E=-5.614810D-01 21904 MO Center= -7.7D-13, 2.1D-13, 1.5D-13, r^2= 1.2D+00 21905 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21906 ----- ------------ --------------- ----- ------------ --------------- 21907 12 0.750955 1 Kr px 13 -0.380798 1 Kr py 21908 9 0.342774 1 Kr px 14 -0.307619 1 Kr pz 21909 15 0.212369 1 Kr px 10 -0.173815 1 Kr py 21910 21911 Vector 19 Occ=0.000000D+00 E= 4.220019D-01 21912 MO Center= 2.0D-10, 2.5D-10, 2.1D-10, r^2= 3.6D+00 21913 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21914 ----- ------------ --------------- ----- ------------ --------------- 21915 16 0.828925 1 Kr py 13 -0.712016 1 Kr py 21916 17 0.708154 1 Kr pz 15 0.660668 1 Kr px 21917 14 -0.608278 1 Kr pz 12 -0.567490 1 Kr px 21918 10 -0.229827 1 Kr py 11 -0.196342 1 Kr pz 21919 9 -0.183176 1 Kr px 21920 21921 Vector 20 Occ=0.000000D+00 E= 4.220019D-01 21922 MO Center= 1.9D-11, -2.9D-11, 1.3D-11, r^2= 3.6D+00 21923 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21924 ----- ------------ --------------- ----- ------------ --------------- 21925 16 0.959265 1 Kr py 13 -0.823973 1 Kr py 21926 15 -0.688400 1 Kr px 12 0.591310 1 Kr px 21927 17 -0.480622 1 Kr pz 14 0.412837 1 Kr pz 21928 10 -0.265965 1 Kr py 9 0.190865 1 Kr px 21929 21930 Vector 21 Occ=0.000000D+00 E= 4.220019D-01 21931 MO Center= 3.3D-12, -5.7D-14, -5.1D-12, r^2= 3.6D+00 21932 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21933 ----- ------------ --------------- ----- ------------ --------------- 21934 17 0.944776 1 Kr pz 15 -0.845402 1 Kr px 21935 14 -0.811528 1 Kr pz 12 0.726169 1 Kr px 21936 11 -0.261948 1 Kr pz 9 0.234395 1 Kr px 21937 21938 Vector 22 Occ=0.000000D+00 E= 4.476520D-01 21939 MO Center= -2.2D-10, -2.2D-10, -2.2D-10, r^2= 2.8D+00 21940 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21941 ----- ------------ --------------- ----- ------------ --------------- 21942 5 3.711569 1 Kr s 4 1.882486 1 Kr s 21943 24 -0.791924 1 Kr dxx 27 -0.791924 1 Kr dyy 21944 29 -0.791924 1 Kr dzz 3 -0.343838 1 Kr s 21945 2 0.183903 1 Kr s 21946 21947 Vector 23 Occ=0.000000D+00 E= 6.532554D-01 21948 MO Center= 3.3D-13, 8.6D-13, 9.3D-13, r^2= 1.2D+00 21949 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21950 ----- ------------ --------------- ----- ------------ --------------- 21951 29 0.834424 1 Kr dzz 28 0.817885 1 Kr dyz 21952 27 -0.585073 1 Kr dyy 25 -0.436785 1 Kr dxy 21953 24 -0.249351 1 Kr dxx 26 0.236058 1 Kr dxz 21954 23 -0.180880 1 Kr dzz 22 -0.177295 1 Kr dyz 21955 21956 Vector 24 Occ=0.000000D+00 E= 6.532554D-01 21957 MO Center= 2.3D-13, -1.7D-13, 2.3D-13, r^2= 1.2D+00 21958 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21959 ----- ------------ --------------- ----- ------------ --------------- 21960 28 1.220884 1 Kr dyz 24 0.630409 1 Kr dxx 21961 26 -0.589897 1 Kr dxz 29 -0.459692 1 Kr dzz 21962 22 -0.264653 1 Kr dyz 27 -0.170717 1 Kr dyy 21963 21964 Vector 25 Occ=0.000000D+00 E= 6.532554D-01 21965 MO Center= 2.2D-13, 5.7D-14, -1.2D-13, r^2= 1.2D+00 21966 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21967 ----- ------------ --------------- ----- ------------ --------------- 21968 26 1.161534 1 Kr dxz 25 -1.051470 1 Kr dxy 21969 27 0.369887 1 Kr dyy 28 0.360050 1 Kr dyz 21970 29 -0.359658 1 Kr dzz 20 -0.251788 1 Kr dxz 21971 19 0.227929 1 Kr dxy 21972 21973 Vector 26 Occ=0.000000D+00 E= 6.532554D-01 21974 MO Center= 9.7D-13, 1.1D-12, 8.0D-13, r^2= 1.2D+00 21975 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21976 ----- ------------ --------------- ----- ------------ --------------- 21977 25 1.337502 1 Kr dxy 26 0.868017 1 Kr dxz 21978 28 0.674843 1 Kr dyz 19 -0.289933 1 Kr dxy 21979 20 -0.188162 1 Kr dxz 27 0.182937 1 Kr dyy 21980 24 -0.159956 1 Kr dxx 21981 21982 Vector 27 Occ=0.000000D+00 E= 6.532554D-01 21983 MO Center= 8.5D-13, 7.4D-13, 7.6D-13, r^2= 1.2D+00 21984 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21985 ----- ------------ --------------- ----- ------------ --------------- 21986 26 0.781423 1 Kr dxz 24 0.744108 1 Kr dxx 21987 27 -0.705154 1 Kr dyy 28 -0.610243 1 Kr dyz 21988 25 0.170308 1 Kr dxy 20 -0.169391 1 Kr dxz 21989 18 -0.161302 1 Kr dxx 21 0.152858 1 Kr dyy 21990 21991 Vector 28 Occ=0.000000D+00 E= 2.062197D+00 21992 MO Center= 9.3D-15, 9.2D-15, 9.2D-15, r^2= 1.6D+00 21993 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21994 ----- ------------ --------------- ----- ------------ --------------- 21995 5 3.893445 1 Kr s 24 -1.942576 1 Kr dxx 21996 27 -1.942576 1 Kr dyy 29 -1.942576 1 Kr dzz 21997 3 -0.910095 1 Kr s 4 -0.624131 1 Kr s 21998 2 -0.172859 1 Kr s 21999 22000 ----------------------- 22001 Performance information 22002 ----------------------- 22003 22004 Timer overhead = 5.00D-07 seconds/call 22005 22006 Nr. of calls CPU time (s) Wall time (s) GFlops 22007 --------------- ------------------- ------------------------------ ------------------- 22008Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 22009dft: 1-e 5 5 5 0.0 0.0 0.0 2.45E-4 2.47E-4 2.48E-4 4.96E-5 0.0 0.0 0.0 22010dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 22011dft: xc 5 5 5 0.69 0.69 0.70 0.70 0.70 0.70 0.14 0.0 0.0 0.0 22012dft:xcrho 40 50 55 9.40E-2 9.70E-2 0.10 9.46E-2 9.62E-2 9.81E-2 1.78E-3 0.0 0.0 0.0 22013dft:tabcd 40 50 55 6.00E-2 6.22E-2 6.80E-2 5.95E-2 6.14E-2 6.40E-2 1.16E-3 0.0 0.0 0.0 22014dft:ebf 40 50 55 3.40E-2 3.62E-2 3.90E-2 3.46E-2 3.67E-2 3.88E-2 7.06E-4 0.0 0.0 0.0 22015dft:excf 40 50 55 2.20E-2 2.32E-2 2.40E-2 2.30E-2 2.44E-2 2.56E-2 4.66E-4 0.0 0.0 0.0 22016dft:diag 6 6 6 9.99E-4 1.00E-3 1.00E-3 8.31E-4 8.32E-4 8.33E-4 1.39E-4 0.0 0.0 0.0 22017dft:vcoul 5 5 5 0.0 0.0 0.0 3.81E-5 3.93E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 22018dft:bld12 5 5 5 1.00E-3 1.75E-3 2.00E-3 6.44E-4 6.45E-4 6.46E-4 1.29E-4 0.0 0.0 0.0 22019dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 2.12E-3 2.12E-3 2.12E-3 4.24E-4 0.0 0.0 0.0 22020dft:fockb 5 5 5 0.69 0.69 0.70 0.70 0.70 0.70 0.14 0.0 0.0 0.0 22021dft:dgemm 41 41 41 2.00E-3 2.75E-3 3.00E-3 1.62E-3 1.66E-3 1.68E-3 4.09E-5 0.0 0.0 0.0 22022dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 4.67E-3 4.67E-3 4.67E-3 4.67E-3 0.0 0.0 0.0 22023dft:scf 1 1 1 0.83 0.83 0.83 0.84 0.84 0.84 0.84 0.0 0.0 0.0 22024dft:total 1 1 1 0.85 0.85 0.85 0.86 0.86 0.86 0.86 0.0 0.0 0.0 22025 22026 The average no. of pstat calls per process was 2.81D+02 22027 with a timing overhead of 1.40D-04s 22028 22029 22030 Task times cpu: 0.9s wall: 0.9s 22031 22032 22033 NWChem Input Module 22034 ------------------- 22035 22036 22037 22038 NWChem DFT Module 22039 ----------------- 22040 22041 22042 22043 22044 Summary of "ao basis" -> "ao basis" (cartesian) 22045 ------------------------------------------------------------------------------ 22046 Tag Description Shells Functions and Types 22047 ---------------- ------------------------------ ------ --------------------- 22048 Kr user specified 11 29 5s4p2d 22049 22050 22051 Caching 1-el integrals 22052 22053 General Information 22054 ------------------- 22055 SCF calculation type: DFT 22056 Wavefunction type: closed shell. 22057 No. of atoms : 1 22058 No. of electrons : 36 22059 Alpha electrons : 18 22060 Beta electrons : 18 22061 Charge : 0 22062 Spin multiplicity: 1 22063 Use of symmetry is: off; symmetry adaption is: off 22064 Maximum number of iterations: 30 22065 AO basis - number of functions: 29 22066 number of shells: 11 22067 Convergence on energy requested: 1.00D-06 22068 Convergence on density requested: 1.00D-05 22069 Convergence on gradient requested: 5.00D-04 22070 22071 XC Information 22072 -------------- 22073 Slater Exchange Functional 1.000 local 22074 VWN V Correlation Functional 1.000 local 22075 22076 Grid Information 22077 ---------------- 22078 Grid used for XC integration: medium 22079 Radial quadrature: Mura-Knowles 22080 Angular quadrature: Lebedev. 22081 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 22082 --- ---------- --------- --------- --------- 22083 Kr 1.15 112 5.0 590 22084 Grid pruning is: on 22085 Number of quadrature shells: 112 22086 Spatial weights used: Erf1 22087 22088 Convergence Information 22089 ----------------------- 22090 Convergence aids based upon iterative change in 22091 total energy or number of iterations. 22092 Levelshifting, if invoked, occurs when the 22093 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 22094 DIIS, if invoked, will attempt to extrapolate 22095 using up to (NFOCK): 10 stored Fock matrices. 22096 22097 Damping( 0%) Levelshifting(0.5) DIIS 22098 --------------- ------------------- --------------- 22099 dE on: start ASAP start 22100 dE off: 2 iters 30 iters 30 iters 22101 22102 22103 Screening Tolerance Information 22104 ------------------------------- 22105 Density screening/tol_rho: 1.00D-10 22106 AO Gaussian exp screening on grid/accAOfunc: 14 22107 CD Gaussian exp screening on grid/accCDfunc: 20 22108 XC Gaussian exp screening on grid/accXCfunc: 20 22109 Schwarz screening/accCoul: 1.00D-08 22110 22111 ================================== 22112 === Current Density Functional === 22113 ================================== 22114 22115 1.00000000 Hartree-Fock Exchange 22116 1.00000000 M08-SO Correlation (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) 22117 22118 Superposition of Atomic Density Guess 22119 ------------------------------------- 22120 22121 Sum of atomic energies: -2751.43658543 22122 22123 Non-variational initial energy 22124 ------------------------------ 22125 22126 Total energy = -2751.436585 22127 1-e energy = -3827.731820 22128 2-e energy = 1076.295235 22129 HOMO = -0.525439 22130 LUMO = 0.441898 22131 22132 Time after variat. SCF: 42.7 22133 Time prior to 1st pass: 42.7 22134 22135 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 22136 Record size in doubles = 12289 No. of grid_pts per rec = 3070 22137 Max. records in memory = 7 Max. recs in file = 253312716 22138 22139 22140 Memory utilization after 1st SCF pass: 22141 Heap Space remaining (MW): 13.02 13016800 22142 Stack Space remaining (MW): 13.11 13106953 22143 22144 convergence iter energy DeltaE RMS-Dens Diis-err time 22145 ---------------- ----- ----------------- --------- --------- --------- ------ 22146 d= 0,ls=0.0,diis 1 -2752.7628936936 -2.75D+03 9.95D-03 5.08D-02 42.9 22147 d= 0,ls=0.0,diis 2 -2752.7665096053 -3.62D-03 1.53D-03 1.08D-03 43.0 22148 d= 0,ls=0.0,diis 3 -2752.7665990884 -8.95D-05 1.62D-04 1.36D-05 43.2 22149 d= 0,ls=0.0,diis 4 -2752.7666007287 -1.64D-06 1.69D-05 2.16D-07 43.3 22150 d= 0,ls=0.0,diis 5 -2752.7666007522 -2.35D-08 3.37D-06 1.57D-09 43.4 22151 22152 22153 Total DFT energy = -2752.766600752206 22154 One electron energy = -3828.849547947646 22155 Coulomb energy = 1171.071082697790 22156 Exchange-Corr. energy = -94.988135502350 22157 Nuclear repulsion energy = 0.000000000000 22158 22159 Numeric. integr. density = 35.999999988748 22160 22161 Total iterative time = 0.7s 22162 22163 22164 22165 DFT Final Molecular Orbital Analysis 22166 ------------------------------------ 22167 22168 Vector 8 Occ=2.000000D+00 E=-8.444127D+00 22169 MO Center= 1.9D-13, 1.8D-13, 1.4D-13, r^2= 9.7D-02 22170 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22171 ----- ------------ --------------- ----- ------------ --------------- 22172 11 0.874948 1 Kr pz 9 -0.566359 1 Kr px 22173 8 -0.361317 1 Kr pz 10 -0.334220 1 Kr py 22174 6 0.233883 1 Kr px 22175 22176 Vector 9 Occ=2.000000D+00 E=-8.444127D+00 22177 MO Center= 1.8D-12, 1.6D-12, 1.7D-12, r^2= 9.7D-02 22178 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22179 ----- ------------ --------------- ----- ------------ --------------- 22180 9 0.659312 1 Kr px 11 0.649843 1 Kr pz 22181 10 0.583962 1 Kr py 6 -0.272268 1 Kr px 22182 8 -0.268358 1 Kr pz 7 -0.241152 1 Kr py 22183 22184 Vector 10 Occ=2.000000D+00 E=-3.889464D+00 22185 MO Center= -1.9D-13, -1.8D-13, -2.0D-13, r^2= 1.1D-01 22186 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22187 ----- ------------ --------------- ----- ------------ --------------- 22188 22 0.788116 1 Kr dyz 18 -0.685480 1 Kr dxx 22189 20 -0.686603 1 Kr dxz 21 0.666806 1 Kr dyy 22190 19 0.221166 1 Kr dxy 22191 22192 Vector 11 Occ=2.000000D+00 E=-3.889464D+00 22193 MO Center= -4.7D-14, -9.9D-14, -2.7D-13, r^2= 1.1D-01 22194 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22195 ----- ------------ --------------- ----- ------------ --------------- 22196 23 0.979744 1 Kr dzz 21 -0.569759 1 Kr dyy 22197 18 -0.409985 1 Kr dxx 22 0.249834 1 Kr dyz 22198 22199 Vector 12 Occ=2.000000D+00 E=-3.889464D+00 22200 MO Center= -1.8D-13, -1.2D-13, -1.5D-13, r^2= 1.1D-01 22201 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22202 ----- ------------ --------------- ----- ------------ --------------- 22203 20 1.539861 1 Kr dxz 22 0.650505 1 Kr dyz 22204 21 0.234620 1 Kr dyy 18 -0.171401 1 Kr dxx 22205 22206 Vector 13 Occ=2.000000D+00 E=-3.889464D+00 22207 MO Center= -9.2D-14, -3.9D-14, -3.4D-14, r^2= 1.1D-01 22208 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22209 ----- ------------ --------------- ----- ------------ --------------- 22210 22 1.308884 1 Kr dyz 18 0.567645 1 Kr dxx 22211 21 -0.407500 1 Kr dyy 19 0.362234 1 Kr dxy 22212 20 -0.314562 1 Kr dxz 23 -0.160146 1 Kr dzz 22213 22214 Vector 14 Occ=2.000000D+00 E=-3.889464D+00 22215 MO Center= -1.3D-13, -2.0D-13, 1.4D-14, r^2= 1.1D-01 22216 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22217 ----- ------------ --------------- ----- ------------ --------------- 22218 19 1.670561 1 Kr dxy 22 -0.388984 1 Kr dyz 22219 20 0.162357 1 Kr dxz 22220 22221 Vector 15 Occ=2.000000D+00 E=-1.202257D+00 22222 MO Center= -8.3D-12, -8.3D-12, -8.3D-12, r^2= 8.5D-01 22223 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22224 ----- ------------ --------------- ----- ------------ --------------- 22225 4 0.635669 1 Kr s 3 0.449539 1 Kr s 22226 5 -0.376421 1 Kr s 2 0.161567 1 Kr s 22227 22228 Vector 16 Occ=2.000000D+00 E=-5.714202D-01 22229 MO Center= 1.2D-13, -2.3D-13, 9.0D-13, r^2= 1.2D+00 22230 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22231 ----- ------------ --------------- ----- ------------ --------------- 22232 14 0.710007 1 Kr pz 13 -0.531719 1 Kr py 22233 11 0.324460 1 Kr pz 10 -0.242985 1 Kr py 22234 17 0.199011 1 Kr pz 22235 22236 Vector 17 Occ=2.000000D+00 E=-5.714202D-01 22237 MO Center= -7.2D-13, 9.7D-13, 6.0D-13, r^2= 1.2D+00 22238 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22239 ----- ------------ --------------- ----- ------------ --------------- 22240 12 0.696694 1 Kr px 13 -0.510681 1 Kr py 22241 9 0.318376 1 Kr px 14 -0.245325 1 Kr pz 22242 10 -0.233371 1 Kr py 15 0.195280 1 Kr px 22243 22244 Vector 18 Occ=2.000000D+00 E=-5.714202D-01 22245 MO Center= 2.0D-11, 1.9D-11, 1.8D-11, r^2= 1.2D+00 22246 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22247 ----- ------------ --------------- ----- ------------ --------------- 22248 12 0.549046 1 Kr px 13 0.512682 1 Kr py 22249 14 0.492004 1 Kr pz 9 0.250904 1 Kr px 22250 10 0.234286 1 Kr py 11 0.224836 1 Kr pz 22251 15 0.153895 1 Kr px 22252 22253 Vector 19 Occ=0.000000D+00 E= 4.309535D-01 22254 MO Center= 1.9D-11, 9.3D-12, -2.7D-11, r^2= 3.6D+00 22255 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22256 ----- ------------ --------------- ----- ------------ --------------- 22257 17 1.053409 1 Kr pz 14 -0.903540 1 Kr pz 22258 15 -0.654306 1 Kr px 12 0.561217 1 Kr px 22259 16 -0.297004 1 Kr py 11 -0.291831 1 Kr pz 22260 13 0.254749 1 Kr py 9 0.181265 1 Kr px 22261 22262 Vector 20 Occ=0.000000D+00 E= 4.309535D-01 22263 MO Center= 9.6D-12, -9.5D-12, 3.4D-12, r^2= 3.6D+00 22264 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22265 ----- ------------ --------------- ----- ------------ --------------- 22266 16 1.000855 1 Kr py 13 -0.858463 1 Kr py 22267 15 -0.766028 1 Kr px 12 0.657045 1 Kr px 22268 10 -0.277272 1 Kr py 9 0.212217 1 Kr px 22269 17 -0.193618 1 Kr pz 14 0.166071 1 Kr pz 22270 22271 Vector 21 Occ=0.000000D+00 E= 4.309535D-01 22272 MO Center= -4.5D-10, -4.2D-10, -4.0D-10, r^2= 3.6D+00 22273 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22274 ----- ------------ --------------- ----- ------------ --------------- 22275 15 0.781718 1 Kr px 16 0.732172 1 Kr py 22276 17 0.691982 1 Kr pz 12 -0.670502 1 Kr px 22277 13 -0.628005 1 Kr py 14 -0.593533 1 Kr pz 22278 9 -0.216563 1 Kr px 10 -0.202837 1 Kr py 22279 11 -0.191703 1 Kr pz 22280 22281 Vector 22 Occ=0.000000D+00 E= 4.525976D-01 22282 MO Center= 4.2D-10, 4.2D-10, 4.2D-10, r^2= 2.8D+00 22283 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22284 ----- ------------ --------------- ----- ------------ --------------- 22285 5 3.716169 1 Kr s 4 1.882831 1 Kr s 22286 24 -0.794567 1 Kr dxx 27 -0.794567 1 Kr dyy 22287 29 -0.794567 1 Kr dzz 3 -0.344815 1 Kr s 22288 2 0.184160 1 Kr s 22289 22290 Vector 23 Occ=0.000000D+00 E= 6.586446D-01 22291 MO Center= -3.4D-14, 7.1D-14, -4.6D-14, r^2= 1.2D+00 22292 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22293 ----- ------------ --------------- ----- ------------ --------------- 22294 25 1.182695 1 Kr dxy 29 0.604455 1 Kr dzz 22295 28 -0.584372 1 Kr dyz 26 -0.521898 1 Kr dxz 22296 24 -0.347272 1 Kr dxx 19 -0.257106 1 Kr dxy 22297 27 -0.257183 1 Kr dyy 22298 22299 Vector 24 Occ=0.000000D+00 E= 6.586446D-01 22300 MO Center= -1.4D-12, -1.2D-12, 1.9D-13, r^2= 1.2D+00 22301 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22302 ----- ------------ --------------- ----- ------------ --------------- 22303 27 -0.864809 1 Kr dyy 24 0.807350 1 Kr dxx 22304 28 0.480942 1 Kr dyz 25 0.281784 1 Kr dxy 22305 21 0.188000 1 Kr dyy 18 -0.175510 1 Kr dxx 22306 22307 Vector 25 Occ=0.000000D+00 E= 6.586446D-01 22308 MO Center= -1.6D-12, -4.4D-13, -1.9D-12, r^2= 1.2D+00 22309 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22310 ----- ------------ --------------- ----- ------------ --------------- 22311 26 1.666080 1 Kr dxz 25 0.441885 1 Kr dxy 22312 20 -0.362189 1 Kr dxz 29 0.205226 1 Kr dzz 22313 24 -0.164900 1 Kr dxx 22314 22315 Vector 26 Occ=0.000000D+00 E= 6.586446D-01 22316 MO Center= -2.4D-13, -1.7D-12, -2.2D-12, r^2= 1.2D+00 22317 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22318 ----- ------------ --------------- ----- ------------ --------------- 22319 28 1.494554 1 Kr dyz 24 -0.455151 1 Kr dxx 22320 29 0.450757 1 Kr dzz 22 -0.324901 1 Kr dyz 22321 26 -0.232917 1 Kr dxz 22322 22323 Vector 27 Occ=0.000000D+00 E= 6.586446D-01 22324 MO Center= -1.9D-12, -1.9D-12, -1.2D-12, r^2= 1.2D+00 22325 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22326 ----- ------------ --------------- ----- ------------ --------------- 22327 25 1.198013 1 Kr dxy 29 -0.651908 1 Kr dzz 22328 28 0.553596 1 Kr dyz 27 0.472512 1 Kr dyy 22329 19 -0.260436 1 Kr dxy 24 0.179396 1 Kr dxx 22330 22331 Vector 28 Occ=0.000000D+00 E= 2.088103D+00 22332 MO Center= 7.0D-14, 7.0D-14, 7.0D-14, r^2= 1.6D+00 22333 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22334 ----- ------------ --------------- ----- ------------ --------------- 22335 5 3.888137 1 Kr s 24 -1.941182 1 Kr dxx 22336 27 -1.941182 1 Kr dyy 29 -1.941182 1 Kr dzz 22337 3 -0.912751 1 Kr s 4 -0.626406 1 Kr s 22338 2 -0.173040 1 Kr s 22339 22340 ----------------------- 22341 Performance information 22342 ----------------------- 22343 22344 Timer overhead = 4.00D-07 seconds/call 22345 22346 Nr. of calls CPU time (s) Wall time (s) GFlops 22347 --------------- ------------------- ------------------------------ ------------------- 22348Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 22349dft: 1-e 5 5 5 0.0 7.50E-4 1.00E-3 2.54E-4 2.56E-4 2.57E-4 5.14E-5 0.0 0.0 0.0 22350dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 22351dft: xc 5 5 5 0.69 0.69 0.70 0.70 0.70 0.70 0.14 0.0 0.0 0.0 22352dft:xcrho 40 50 55 9.10E-2 9.45E-2 9.70E-2 9.48E-2 9.65E-2 9.85E-2 1.79E-3 0.0 0.0 0.0 22353dft:tabcd 40 50 55 5.80E-2 6.00E-2 6.50E-2 5.95E-2 6.16E-2 6.42E-2 1.17E-3 0.0 0.0 0.0 22354dft:ebf 40 50 55 3.30E-2 3.67E-2 4.10E-2 3.46E-2 3.66E-2 3.90E-2 7.09E-4 0.0 0.0 0.0 22355dft:excf 40 50 55 2.20E-2 2.57E-2 2.90E-2 2.30E-2 2.44E-2 2.56E-2 4.66E-4 0.0 0.0 0.0 22356dft:diag 6 6 6 9.99E-4 9.99E-4 9.99E-4 8.18E-4 8.19E-4 8.22E-4 1.37E-4 0.0 0.0 0.0 22357dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.90E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 22358dft:bld12 5 5 5 9.99E-4 1.00E-3 1.00E-3 6.39E-4 6.39E-4 6.40E-4 1.28E-4 0.0 0.0 0.0 22359dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 2.13E-3 2.14E-3 2.14E-3 4.27E-4 0.0 0.0 0.0 22360dft:fockb 5 5 5 0.69 0.69 0.70 0.70 0.70 0.70 0.14 0.0 0.0 0.0 22361dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 1.60E-3 1.65E-3 1.67E-3 4.06E-5 0.0 0.0 0.0 22362dft:scfen 1 1 1 3.00E-3 3.50E-3 4.00E-3 4.62E-3 4.62E-3 4.62E-3 4.62E-3 0.0 0.0 0.0 22363dft:scf 1 1 1 0.83 0.83 0.83 0.84 0.84 0.84 0.84 0.0 0.0 0.0 22364dft:total 1 1 1 0.85 0.85 0.85 0.86 0.86 0.86 0.86 0.0 0.0 0.0 22365 22366 The average no. of pstat calls per process was 2.81D+02 22367 with a timing overhead of 1.12D-04s 22368 22369 22370 Task times cpu: 0.9s wall: 0.9s 22371 22372 22373 NWChem Input Module 22374 ------------------- 22375 22376 22377 22378 NWChem DFT Module 22379 ----------------- 22380 22381 22382 22383 22384 Summary of "ao basis" -> "ao basis" (cartesian) 22385 ------------------------------------------------------------------------------ 22386 Tag Description Shells Functions and Types 22387 ---------------- ------------------------------ ------ --------------------- 22388 Kr user specified 11 29 5s4p2d 22389 22390 22391 Caching 1-el integrals 22392 22393 General Information 22394 ------------------- 22395 SCF calculation type: DFT 22396 Wavefunction type: closed shell. 22397 No. of atoms : 1 22398 No. of electrons : 36 22399 Alpha electrons : 18 22400 Beta electrons : 18 22401 Charge : 0 22402 Spin multiplicity: 1 22403 Use of symmetry is: off; symmetry adaption is: off 22404 Maximum number of iterations: 30 22405 AO basis - number of functions: 29 22406 number of shells: 11 22407 Convergence on energy requested: 1.00D-06 22408 Convergence on density requested: 1.00D-05 22409 Convergence on gradient requested: 5.00D-04 22410 22411 XC Information 22412 -------------- 22413 Slater Exchange Functional 1.000 local 22414 VWN V Correlation Functional 1.000 local 22415 22416 Grid Information 22417 ---------------- 22418 Grid used for XC integration: medium 22419 Radial quadrature: Mura-Knowles 22420 Angular quadrature: Lebedev. 22421 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 22422 --- ---------- --------- --------- --------- 22423 Kr 1.15 112 5.0 590 22424 Grid pruning is: on 22425 Number of quadrature shells: 112 22426 Spatial weights used: Erf1 22427 22428 Convergence Information 22429 ----------------------- 22430 Convergence aids based upon iterative change in 22431 total energy or number of iterations. 22432 Levelshifting, if invoked, occurs when the 22433 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 22434 DIIS, if invoked, will attempt to extrapolate 22435 using up to (NFOCK): 10 stored Fock matrices. 22436 22437 Damping( 0%) Levelshifting(0.5) DIIS 22438 --------------- ------------------- --------------- 22439 dE on: start ASAP start 22440 dE off: 2 iters 30 iters 30 iters 22441 22442 22443 Screening Tolerance Information 22444 ------------------------------- 22445 Density screening/tol_rho: 1.00D-10 22446 AO Gaussian exp screening on grid/accAOfunc: 14 22447 CD Gaussian exp screening on grid/accCDfunc: 20 22448 XC Gaussian exp screening on grid/accXCfunc: 20 22449 Schwarz screening/accCoul: 1.00D-08 22450 22451 ================================== 22452 === Current Density Functional === 22453 ================================== 22454 22455 1.00000000 Hartree-Fock Exchange 22456 1.00000000 M11 Correlation (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) 22457 22458 Superposition of Atomic Density Guess 22459 ------------------------------------- 22460 22461 Sum of atomic energies: -2751.43658543 22462 22463 Non-variational initial energy 22464 ------------------------------ 22465 22466 Total energy = -2751.436585 22467 1-e energy = -3827.731820 22468 2-e energy = 1076.295235 22469 HOMO = -0.525439 22470 LUMO = 0.441898 22471 22472 Time after variat. SCF: 43.6 22473 Time prior to 1st pass: 43.6 22474 22475 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 22476 Record size in doubles = 12289 No. of grid_pts per rec = 3070 22477 Max. records in memory = 7 Max. recs in file = 253312716 22478 22479 22480 Memory utilization after 1st SCF pass: 22481 Heap Space remaining (MW): 13.02 13016800 22482 Stack Space remaining (MW): 13.11 13106953 22483 22484 convergence iter energy DeltaE RMS-Dens Diis-err time 22485 ---------------- ----- ----------------- --------- --------- --------- ------ 22486 d= 0,ls=0.0,diis 1 -2753.4186062848 -2.75D+03 6.94D-03 2.20D-02 43.7 22487 d= 0,ls=0.0,diis 2 -2753.4210753650 -2.47D-03 1.02D-03 9.60D-04 43.9 22488 d= 0,ls=0.0,diis 3 -2753.4211327443 -5.74D-05 1.62D-04 9.99D-06 44.0 22489 d= 0,ls=0.0,diis 4 -2753.4211341934 -1.45D-06 2.85D-05 3.89D-07 44.2 22490 d= 0,ls=0.0,diis 5 -2753.4211342299 -3.65D-08 1.26D-06 6.56D-10 44.3 22491 22492 22493 Total DFT energy = -2753.421134229904 22494 One electron energy = -3829.255572816272 22495 Coulomb energy = 1171.479133353700 22496 Exchange-Corr. energy = -95.644694767332 22497 Nuclear repulsion energy = 0.000000000000 22498 22499 Numeric. integr. density = 35.999999989103 22500 22501 Total iterative time = 0.7s 22502 22503 22504 22505 DFT Final Molecular Orbital Analysis 22506 ------------------------------------ 22507 22508 Vector 8 Occ=2.000000D+00 E=-8.425262D+00 22509 MO Center= -6.4D-13, -6.8D-13, -1.1D-12, r^2= 9.7D-02 22510 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22511 ----- ------------ --------------- ----- ------------ --------------- 22512 11 0.840913 1 Kr pz 10 0.505924 1 Kr py 22513 9 0.480881 1 Kr px 8 -0.347569 1 Kr pz 22514 7 -0.209110 1 Kr py 6 -0.198759 1 Kr px 22515 22516 Vector 9 Occ=2.000000D+00 E=-8.425262D+00 22517 MO Center= -2.5D-13, 4.4D-14, 1.1D-13, r^2= 9.7D-02 22518 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22519 ----- ------------ --------------- ----- ------------ --------------- 22520 9 0.978459 1 Kr px 11 -0.454224 1 Kr pz 22521 6 -0.404420 1 Kr px 8 0.187741 1 Kr pz 22522 10 -0.175044 1 Kr py 22523 22524 Vector 10 Occ=2.000000D+00 E=-3.896381D+00 22525 MO Center= 1.2D-14, 1.5D-14, 1.4D-14, r^2= 1.1D-01 22526 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22527 ----- ------------ --------------- ----- ------------ --------------- 22528 20 1.225121 1 Kr dxz 22 1.111948 1 Kr dyz 22529 18 -0.267480 1 Kr dxx 21 0.174004 1 Kr dyy 22530 22531 Vector 11 Occ=2.000000D+00 E=-3.896381D+00 22532 MO Center= -4.4D-16, 2.1D-16, 6.2D-15, r^2= 1.1D-01 22533 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22534 ----- ------------ --------------- ----- ------------ --------------- 22535 22 1.080348 1 Kr dyz 20 -0.916251 1 Kr dxz 22536 19 0.650950 1 Kr dxy 21 -0.410040 1 Kr dyy 22537 23 0.298048 1 Kr dzz 22538 22539 Vector 12 Occ=2.000000D+00 E=-3.896381D+00 22540 MO Center= 1.9D-14, 6.0D-15, 5.7D-15, r^2= 1.1D-01 22541 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22542 ----- ------------ --------------- ----- ------------ --------------- 22543 18 0.916889 1 Kr dxx 21 -0.613243 1 Kr dyy 22544 20 0.590183 1 Kr dxz 23 -0.303646 1 Kr dzz 22545 22546 Vector 13 Occ=2.000000D+00 E=-3.896381D+00 22547 MO Center= 1.3D-14, 1.6D-14, 1.1D-14, r^2= 1.1D-01 22548 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22549 ----- ------------ --------------- ----- ------------ --------------- 22550 19 1.003882 1 Kr dxy 23 -0.771816 1 Kr dzz 22551 21 0.576484 1 Kr dyy 18 0.195331 1 Kr dxx 22552 22553 Vector 14 Occ=2.000000D+00 E=-3.896381D+00 22554 MO Center= -8.8D-16, 5.4D-15, 5.9D-15, r^2= 1.1D-01 22555 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22556 ----- ------------ --------------- ----- ------------ --------------- 22557 19 1.234985 1 Kr dxy 22 -0.744455 1 Kr dyz 22558 20 0.511468 1 Kr dxz 23 0.452035 1 Kr dzz 22559 21 -0.288088 1 Kr dyy 18 -0.163946 1 Kr dxx 22560 22561 Vector 15 Occ=2.000000D+00 E=-1.203501D+00 22562 MO Center= 3.3D-12, 3.3D-12, 3.3D-12, r^2= 8.4D-01 22563 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22564 ----- ------------ --------------- ----- ------------ --------------- 22565 4 0.645642 1 Kr s 3 0.484757 1 Kr s 22566 5 -0.435420 1 Kr s 2 0.164454 1 Kr s 22567 22568 Vector 16 Occ=2.000000D+00 E=-5.661369D-01 22569 MO Center= 7.4D-13, -2.4D-12, -7.3D-12, r^2= 1.2D+00 22570 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22571 ----- ------------ --------------- ----- ------------ --------------- 22572 14 0.852103 1 Kr pz 11 0.391506 1 Kr pz 22573 13 0.284235 1 Kr py 17 0.234185 1 Kr pz 22574 22575 Vector 17 Occ=2.000000D+00 E=-5.661369D-01 22576 MO Center= -7.1D-12, -4.3D-12, 9.2D-13, r^2= 1.2D+00 22577 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22578 ----- ------------ --------------- ----- ------------ --------------- 22579 12 0.765243 1 Kr px 13 0.468006 1 Kr py 22580 9 0.351598 1 Kr px 10 0.215030 1 Kr py 22581 15 0.210313 1 Kr px 22582 22583 Vector 18 Occ=2.000000D+00 E=-5.661369D-01 22584 MO Center= -4.8D-14, 2.9D-13, 6.2D-15, r^2= 1.2D+00 22585 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22586 ----- ------------ --------------- ----- ------------ --------------- 22587 13 0.716016 1 Kr py 12 -0.470396 1 Kr px 22588 10 0.328980 1 Kr py 14 -0.280263 1 Kr pz 22589 9 -0.216128 1 Kr px 16 0.196784 1 Kr py 22590 22591 Vector 19 Occ=0.000000D+00 E= 4.358657D-01 22592 MO Center= 1.9D-10, 1.3D-10, 1.2D-10, r^2= 3.6D+00 22593 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22594 ----- ------------ --------------- ----- ------------ --------------- 22595 15 0.937121 1 Kr px 12 -0.801267 1 Kr px 22596 16 0.649659 1 Kr py 17 0.572491 1 Kr pz 22597 13 -0.555478 1 Kr py 14 -0.489497 1 Kr pz 22598 9 -0.259995 1 Kr px 10 -0.180242 1 Kr py 22599 11 -0.158832 1 Kr pz 22600 22601 Vector 20 Occ=0.000000D+00 E= 4.358657D-01 22602 MO Center= -1.6D-11, 2.6D-11, -5.5D-12, r^2= 3.6D+00 22603 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22604 ----- ------------ --------------- ----- ------------ --------------- 22605 16 1.089639 1 Kr py 13 -0.931674 1 Kr py 22606 15 -0.632770 1 Kr px 12 0.541038 1 Kr px 22607 10 -0.302310 1 Kr py 17 -0.200721 1 Kr pz 22608 9 0.175556 1 Kr px 14 0.171622 1 Kr pz 22609 22610 Vector 21 Occ=0.000000D+00 E= 4.358657D-01 22611 MO Center= -2.3D-11, -5.7D-12, 4.2D-11, r^2= 3.6D+00 22612 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22613 ----- ------------ --------------- ----- ------------ --------------- 22614 17 1.122481 1 Kr pz 14 -0.959755 1 Kr pz 22615 15 -0.591105 1 Kr px 12 0.505412 1 Kr px 22616 11 -0.311422 1 Kr pz 9 0.163996 1 Kr px 22617 22618 Vector 22 Occ=0.000000D+00 E= 4.533477D-01 22619 MO Center= -1.5D-10, -1.5D-10, -1.5D-10, r^2= 2.8D+00 22620 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22621 ----- ------------ --------------- ----- ------------ --------------- 22622 5 3.586771 1 Kr s 4 1.899554 1 Kr s 22623 24 -0.730225 1 Kr dxx 27 -0.730225 1 Kr dyy 22624 29 -0.730225 1 Kr dzz 3 -0.307082 1 Kr s 22625 2 0.189442 1 Kr s 22626 22627 Vector 23 Occ=0.000000D+00 E= 6.728067D-01 22628 MO Center= 1.3D-13, 5.8D-13, 6.9D-14, r^2= 1.2D+00 22629 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22630 ----- ------------ --------------- ----- ------------ --------------- 22631 27 1.012042 1 Kr dyy 24 -0.541307 1 Kr dxx 22632 29 -0.470736 1 Kr dzz 21 -0.221331 1 Kr dyy 22633 26 0.168112 1 Kr dxz 22634 22635 Vector 24 Occ=0.000000D+00 E= 6.728067D-01 22636 MO Center= 5.3D-13, 8.9D-14, 4.5D-13, r^2= 1.2D+00 22637 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22638 ----- ------------ --------------- ----- ------------ --------------- 22639 29 -0.864082 1 Kr dzz 24 0.803125 1 Kr dxx 22640 26 -0.432694 1 Kr dxz 25 0.372227 1 Kr dxy 22641 23 0.188973 1 Kr dzz 18 -0.175641 1 Kr dxx 22642 22643 Vector 25 Occ=0.000000D+00 E= 6.728067D-01 22644 MO Center= 4.2D-13, -1.1D-13, 1.3D-13, r^2= 1.2D+00 22645 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22646 ----- ------------ --------------- ----- ------------ --------------- 22647 26 1.385560 1 Kr dxz 25 -0.920425 1 Kr dxy 22648 24 0.311974 1 Kr dxx 20 -0.303019 1 Kr dxz 22649 29 -0.258105 1 Kr dzz 19 0.201295 1 Kr dxy 22650 22651 Vector 26 Occ=0.000000D+00 E= 6.728067D-01 22652 MO Center= 4.3D-13, 4.9D-13, 3.7D-13, r^2= 1.2D+00 22653 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22654 ----- ------------ --------------- ----- ------------ --------------- 22655 25 1.456135 1 Kr dxy 26 0.988706 1 Kr dxz 22656 19 -0.318453 1 Kr dxy 20 -0.216228 1 Kr dxz 22657 22658 Vector 27 Occ=0.000000D+00 E= 6.728067D-01 22659 MO Center= 1.5D-14, 4.7D-13, 5.1D-13, r^2= 1.2D+00 22660 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22661 ----- ------------ --------------- ----- ------------ --------------- 22662 28 1.757309 1 Kr dyz 22 -0.384319 1 Kr dyz 22663 22664 Vector 28 Occ=0.000000D+00 E= 2.052045D+00 22665 MO Center= -2.3D-13, -2.3D-13, -2.3D-13, r^2= 1.7D+00 22666 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22667 ----- ------------ --------------- ----- ------------ --------------- 22668 5 4.003005 1 Kr s 24 -1.967472 1 Kr dxx 22669 27 -1.967472 1 Kr dyy 29 -1.967472 1 Kr dzz 22670 3 -0.915661 1 Kr s 4 -0.552937 1 Kr s 22671 2 -0.165765 1 Kr s 22672 22673 ----------------------- 22674 Performance information 22675 ----------------------- 22676 22677 Timer overhead = 4.00D-07 seconds/call 22678 22679 Nr. of calls CPU time (s) Wall time (s) GFlops 22680 --------------- ------------------- ------------------------------ ------------------- 22681Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 22682dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.55E-4 2.57E-4 2.60E-4 5.20E-5 0.0 0.0 0.0 22683dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 22684dft: xc 5 5 5 0.69 0.69 0.69 0.70 0.70 0.70 0.14 0.0 0.0 0.0 22685dft:xcrho 40 50 55 9.20E-2 9.67E-2 0.10 9.49E-2 9.65E-2 9.85E-2 1.79E-3 0.0 0.0 0.0 22686dft:tabcd 40 50 55 5.70E-2 6.00E-2 6.20E-2 5.95E-2 6.16E-2 6.42E-2 1.17E-3 0.0 0.0 0.0 22687dft:ebf 40 50 55 3.30E-2 3.55E-2 3.80E-2 3.44E-2 3.66E-2 3.88E-2 7.05E-4 0.0 0.0 0.0 22688dft:excf 40 50 55 2.10E-2 2.52E-2 2.80E-2 2.31E-2 2.45E-2 2.56E-2 4.65E-4 0.0 0.0 0.0 22689dft:diag 6 6 6 0.0 7.50E-4 1.00E-3 8.27E-4 8.28E-4 8.30E-4 1.38E-4 0.0 0.0 0.0 22690dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 4.05E-5 4.22E-5 8.44E-6 0.0 0.0 0.0 22691dft:bld12 5 5 5 9.99E-4 1.00E-3 1.00E-3 6.34E-4 6.35E-4 6.35E-4 1.27E-4 0.0 0.0 0.0 22692dft:diis 5 5 5 2.00E-3 2.50E-3 3.00E-3 2.12E-3 2.12E-3 2.12E-3 4.24E-4 0.0 0.0 0.0 22693dft:fockb 5 5 5 0.69 0.70 0.70 0.70 0.70 0.70 0.14 0.0 0.0 0.0 22694dft:dgemm 41 41 41 1.00E-3 1.75E-3 2.00E-3 1.62E-3 1.66E-3 1.67E-3 4.08E-5 0.0 0.0 0.0 22695dft:scfen 1 1 1 2.00E-3 3.50E-3 4.00E-3 4.52E-3 4.52E-3 4.52E-3 4.52E-3 0.0 0.0 0.0 22696dft:scf 1 1 1 0.83 0.83 0.83 0.84 0.84 0.84 0.84 0.0 0.0 0.0 22697dft:total 1 1 1 0.85 0.85 0.85 0.86 0.86 0.86 0.86 0.0 0.0 0.0 22698 22699 The average no. of pstat calls per process was 2.81D+02 22700 with a timing overhead of 1.12D-04s 22701 22702 22703 Task times cpu: 0.9s wall: 0.9s 22704 22705 22706 NWChem Input Module 22707 ------------------- 22708 22709 22710 22711 NWChem DFT Module 22712 ----------------- 22713 22714 22715 22716 22717 Summary of "ao basis" -> "ao basis" (cartesian) 22718 ------------------------------------------------------------------------------ 22719 Tag Description Shells Functions and Types 22720 ---------------- ------------------------------ ------ --------------------- 22721 Kr user specified 11 29 5s4p2d 22722 22723 22724 Caching 1-el integrals 22725 22726 General Information 22727 ------------------- 22728 SCF calculation type: DFT 22729 Wavefunction type: closed shell. 22730 No. of atoms : 1 22731 No. of electrons : 36 22732 Alpha electrons : 18 22733 Beta electrons : 18 22734 Charge : 0 22735 Spin multiplicity: 1 22736 Use of symmetry is: off; symmetry adaption is: off 22737 Maximum number of iterations: 30 22738 AO basis - number of functions: 29 22739 number of shells: 11 22740 Convergence on energy requested: 1.00D-06 22741 Convergence on density requested: 1.00D-05 22742 Convergence on gradient requested: 5.00D-04 22743 22744 XC Information 22745 -------------- 22746 Slater Exchange Functional 1.000 local 22747 VWN V Correlation Functional 1.000 local 22748 22749 Grid Information 22750 ---------------- 22751 Grid used for XC integration: medium 22752 Radial quadrature: Mura-Knowles 22753 Angular quadrature: Lebedev. 22754 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 22755 --- ---------- --------- --------- --------- 22756 Kr 1.15 112 5.0 590 22757 Grid pruning is: on 22758 Number of quadrature shells: 112 22759 Spatial weights used: Erf1 22760 22761 Convergence Information 22762 ----------------------- 22763 Convergence aids based upon iterative change in 22764 total energy or number of iterations. 22765 Levelshifting, if invoked, occurs when the 22766 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 22767 DIIS, if invoked, will attempt to extrapolate 22768 using up to (NFOCK): 10 stored Fock matrices. 22769 22770 Damping( 0%) Levelshifting(0.5) DIIS 22771 --------------- ------------------- --------------- 22772 dE on: start ASAP start 22773 dE off: 2 iters 30 iters 30 iters 22774 22775 22776 Screening Tolerance Information 22777 ------------------------------- 22778 Density screening/tol_rho: 1.00D-10 22779 AO Gaussian exp screening on grid/accAOfunc: 14 22780 CD Gaussian exp screening on grid/accCDfunc: 20 22781 XC Gaussian exp screening on grid/accXCfunc: 20 22782 Schwarz screening/accCoul: 1.00D-08 22783 22784 ================================== 22785 === Current Density Functional === 22786 ================================== 22787 22788 1.00000000 Hartree-Fock Exchange 22789 1.00000000 M11-L Correlation (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) 22790 22791 Superposition of Atomic Density Guess 22792 ------------------------------------- 22793 22794 Sum of atomic energies: -2751.43658543 22795 22796 Non-variational initial energy 22797 ------------------------------ 22798 22799 Total energy = -2751.436585 22800 1-e energy = -3827.731820 22801 2-e energy = 1076.295235 22802 HOMO = -0.525439 22803 LUMO = 0.441898 22804 22805 Time after variat. SCF: 44.4 22806 Time prior to 1st pass: 44.4 22807 22808 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 22809 Record size in doubles = 12289 No. of grid_pts per rec = 3070 22810 Max. records in memory = 7 Max. recs in file = 253312716 22811 22812 22813 Memory utilization after 1st SCF pass: 22814 Heap Space remaining (MW): 13.02 13016800 22815 Stack Space remaining (MW): 13.11 13106953 22816 22817 convergence iter energy DeltaE RMS-Dens Diis-err time 22818 ---------------- ----- ----------------- --------- --------- --------- ------ 22819 d= 0,ls=0.0,diis 1 -2751.9127504946 -2.75D+03 1.43D-02 9.33D-02 44.6 22820 d= 0,ls=0.0,diis 2 -2751.9215749443 -8.82D-03 2.84D-03 2.90D-03 44.7 22821 d= 0,ls=0.0,diis 3 -2751.9218640853 -2.89D-04 2.07D-04 1.77D-05 44.9 22822 d= 0,ls=0.0,diis 4 -2751.9218663220 -2.24D-06 1.16D-05 1.52D-07 45.0 22823 d= 0,ls=0.0,diis 5 -2751.9218663349 -1.28D-08 2.84D-06 1.53D-09 45.1 22824 22825 22826 Total DFT energy = -2751.921866334866 22827 One electron energy = -3829.365450522071 22828 Coulomb energy = 1171.612771643666 22829 Exchange-Corr. energy = -94.169187456461 22830 Nuclear repulsion energy = 0.000000000000 22831 22832 Numeric. integr. density = 35.999999990047 22833 22834 Total iterative time = 0.7s 22835 22836 22837 22838 DFT Final Molecular Orbital Analysis 22839 ------------------------------------ 22840 22841 Vector 8 Occ=2.000000D+00 E=-8.465845D+00 22842 MO Center= -6.4D-14, -2.0D-14, -7.4D-15, r^2= 9.7D-02 22843 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22844 ----- ------------ --------------- ----- ------------ --------------- 22845 9 0.973639 1 Kr px 11 -0.475092 1 Kr pz 22846 6 -0.402328 1 Kr px 8 0.196318 1 Kr pz 22847 10 -0.157271 1 Kr py 22848 22849 Vector 9 Occ=2.000000D+00 E=-8.465845D+00 22850 MO Center= -2.4D-14, -3.3D-14, -2.1D-14, r^2= 9.7D-02 22851 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22852 ----- ------------ --------------- ----- ------------ --------------- 22853 10 0.874363 1 Kr py 11 -0.636568 1 Kr pz 22854 7 -0.361305 1 Kr py 8 0.263043 1 Kr pz 22855 9 -0.169382 1 Kr px 22856 22857 Vector 10 Occ=2.000000D+00 E=-3.888045D+00 22858 MO Center= 3.2D-14, -1.8D-15, 2.6D-14, r^2= 1.1D-01 22859 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22860 ----- ------------ --------------- ----- ------------ --------------- 22861 20 1.655224 1 Kr dxz 19 -0.221731 1 Kr dxy 22862 23 -0.203575 1 Kr dzz 18 0.187922 1 Kr dxx 22863 22 0.165046 1 Kr dyz 22864 22865 Vector 11 Occ=2.000000D+00 E=-3.888045D+00 22866 MO Center= 9.1D-15, 2.6D-14, 4.5D-14, r^2= 1.1D-01 22867 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22868 ----- ------------ --------------- ----- ------------ --------------- 22869 23 0.912356 1 Kr dzz 21 -0.649911 1 Kr dyy 22870 22 0.512813 1 Kr dyz 18 -0.262446 1 Kr dxx 22871 20 0.237004 1 Kr dxz 22872 22873 Vector 12 Occ=2.000000D+00 E=-3.888045D+00 22874 MO Center= 3.2D-14, 3.7D-14, 3.4D-14, r^2= 1.1D-01 22875 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22876 ----- ------------ --------------- ----- ------------ --------------- 22877 22 1.259562 1 Kr dyz 19 1.104965 1 Kr dxy 22878 21 0.221956 1 Kr dyy 23 -0.171761 1 Kr dzz 22879 22880 Vector 13 Occ=2.000000D+00 E=-3.888045D+00 22881 MO Center= 3.4D-14, 1.6D-14, -4.6D-15, r^2= 1.1D-01 22882 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22883 ----- ------------ --------------- ----- ------------ --------------- 22884 18 0.939174 1 Kr dxx 21 -0.692421 1 Kr dyy 22885 20 -0.277597 1 Kr dxz 23 -0.246752 1 Kr dzz 22886 22 0.216852 1 Kr dyz 22887 22888 Vector 14 Occ=2.000000D+00 E=-3.888045D+00 22889 MO Center= -1.7D-15, 2.8D-14, 5.6D-15, r^2= 1.1D-01 22890 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22891 ----- ------------ --------------- ----- ------------ --------------- 22892 19 1.301929 1 Kr dxy 22 -1.022955 1 Kr dyz 22893 20 0.311479 1 Kr dxz 21 -0.196768 1 Kr dyy 22894 23 0.160727 1 Kr dzz 22895 22896 Vector 15 Occ=2.000000D+00 E=-1.218663D+00 22897 MO Center= 1.4D-12, 1.4D-12, 1.4D-12, r^2= 8.6D-01 22898 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22899 ----- ------------ --------------- ----- ------------ --------------- 22900 4 0.624331 1 Kr s 3 0.448754 1 Kr s 22901 5 -0.342081 1 Kr s 2 0.158243 1 Kr s 22902 22903 Vector 16 Occ=2.000000D+00 E=-5.824652D-01 22904 MO Center= -6.5D-13, -1.3D-12, -4.3D-12, r^2= 1.2D+00 22905 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22906 ----- ------------ --------------- ----- ------------ --------------- 22907 14 0.865770 1 Kr pz 11 0.393770 1 Kr pz 22908 13 0.255750 1 Kr py 17 0.225021 1 Kr pz 22909 22910 Vector 17 Occ=2.000000D+00 E=-5.824652D-01 22911 MO Center= -3.1D-12, -4.5D-13, 4.8D-13, r^2= 1.2D+00 22912 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22913 ----- ------------ --------------- ----- ------------ --------------- 22914 12 0.889256 1 Kr px 9 0.404452 1 Kr px 22915 15 0.231125 1 Kr px 14 -0.158220 1 Kr pz 22916 22917 Vector 18 Occ=2.000000D+00 E=-5.824652D-01 22918 MO Center= 2.4D-13, -1.7D-12, 3.9D-13, r^2= 1.2D+00 22919 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22920 ----- ------------ --------------- ----- ------------ --------------- 22921 13 0.866258 1 Kr py 10 0.393992 1 Kr py 22922 14 -0.234260 1 Kr pz 16 0.225148 1 Kr py 22923 12 -0.155531 1 Kr px 22924 22925 Vector 19 Occ=0.000000D+00 E= 4.651997D-01 22926 MO Center= 3.6D-11, 2.1D-11, 7.0D-11, r^2= 3.6D+00 22927 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22928 ----- ------------ --------------- ----- ------------ --------------- 22929 17 1.096848 1 Kr pz 14 -0.929574 1 Kr pz 22930 15 0.560767 1 Kr px 12 -0.475247 1 Kr px 22931 16 0.340262 1 Kr py 11 -0.298747 1 Kr pz 22932 13 -0.288370 1 Kr py 9 -0.152735 1 Kr px 22933 22934 Vector 20 Occ=0.000000D+00 E= 4.651997D-01 22935 MO Center= 2.3D-11, 2.3D-11, -2.0D-11, r^2= 3.6D+00 22936 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22937 ----- ------------ --------------- ----- ------------ --------------- 22938 16 0.790692 1 Kr py 15 0.773167 1 Kr px 22939 13 -0.670108 1 Kr py 12 -0.655256 1 Kr px 22940 17 -0.640571 1 Kr pz 14 0.542881 1 Kr pz 22941 10 -0.215360 1 Kr py 9 -0.210586 1 Kr px 22942 11 0.174471 1 Kr pz 22943 22944 Vector 21 Occ=0.000000D+00 E= 4.651997D-01 22945 MO Center= -6.9D-12, 6.7D-12, 6.1D-13, r^2= 3.6D+00 22946 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22947 ----- ------------ --------------- ----- ------------ --------------- 22948 16 0.944638 1 Kr py 15 -0.849156 1 Kr px 22949 13 -0.800576 1 Kr py 12 0.719656 1 Kr px 22950 10 -0.257290 1 Kr py 9 0.231283 1 Kr px 22951 22952 Vector 22 Occ=0.000000D+00 E= 4.951274D-01 22953 MO Center= -5.1D-11, -5.1D-11, -5.1D-11, r^2= 2.8D+00 22954 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22955 ----- ------------ --------------- ----- ------------ --------------- 22956 5 3.719001 1 Kr s 4 1.881281 1 Kr s 22957 24 -0.796653 1 Kr dxx 27 -0.796653 1 Kr dyy 22958 29 -0.796653 1 Kr dzz 3 -0.336081 1 Kr s 22959 2 0.182990 1 Kr s 22960 22961 Vector 23 Occ=0.000000D+00 E= 6.628774D-01 22962 MO Center= 7.0D-13, 5.2D-13, 5.4D-14, r^2= 1.2D+00 22963 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22964 ----- ------------ --------------- ----- ------------ --------------- 22965 25 1.559366 1 Kr dxy 26 -0.463415 1 Kr dxz 22966 29 -0.395448 1 Kr dzz 19 -0.340160 1 Kr dxy 22967 27 0.215011 1 Kr dyy 24 0.180436 1 Kr dxx 22968 22969 Vector 24 Occ=0.000000D+00 E= 6.628774D-01 22970 MO Center= 2.9D-13, 3.7D-13, 7.3D-13, r^2= 1.2D+00 22971 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22972 ----- ------------ --------------- ----- ------------ --------------- 22973 28 1.170321 1 Kr dyz 24 -0.656311 1 Kr dxx 22974 26 -0.637928 1 Kr dxz 29 0.423164 1 Kr dzz 22975 22 -0.255294 1 Kr dyz 27 0.233147 1 Kr dyy 22976 22977 Vector 25 Occ=0.000000D+00 E= 6.628774D-01 22978 MO Center= 1.0D-13, 4.8D-13, -1.8D-14, r^2= 1.2D+00 22979 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22980 ----- ------------ --------------- ----- ------------ --------------- 22981 27 0.941981 1 Kr dyy 24 -0.553432 1 Kr dxx 22982 28 -0.533104 1 Kr dyz 29 -0.388550 1 Kr dzz 22983 26 0.292973 1 Kr dxz 25 -0.239858 1 Kr dxy 22984 21 -0.205484 1 Kr dyy 22985 22986 Vector 26 Occ=0.000000D+00 E= 6.628774D-01 22987 MO Center= -2.1D-14, -6.5D-14, 2.8D-13, r^2= 1.2D+00 22988 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22989 ----- ------------ --------------- ----- ------------ --------------- 22990 28 1.010966 1 Kr dyz 29 -0.739822 1 Kr dzz 22991 25 -0.595844 1 Kr dxy 24 0.514000 1 Kr dxx 22992 27 0.225823 1 Kr dyy 22 -0.220532 1 Kr dyz 22993 23 0.161385 1 Kr dzz 22994 22995 Vector 27 Occ=0.000000D+00 E= 6.628774D-01 22996 MO Center= 6.6D-13, 4.2D-13, 6.8D-13, r^2= 1.2D+00 22997 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22998 ----- ------------ --------------- ----- ------------ --------------- 22999 26 1.547450 1 Kr dxz 28 0.663932 1 Kr dyz 23000 25 0.510644 1 Kr dxy 20 -0.337560 1 Kr dxz 23001 23002 Vector 28 Occ=0.000000D+00 E= 2.122175D+00 23003 MO Center= -1.2D-13, -1.2D-13, -1.2D-13, r^2= 1.6D+00 23004 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23005 ----- ------------ --------------- ----- ------------ --------------- 23006 5 3.891328 1 Kr s 24 -1.941192 1 Kr dxx 23007 27 -1.941192 1 Kr dyy 29 -1.941192 1 Kr dzz 23008 3 -0.908208 1 Kr s 4 -0.635713 1 Kr s 23009 2 -0.175655 1 Kr s 23010 23011 ----------------------- 23012 Performance information 23013 ----------------------- 23014 23015 Timer overhead = 3.00D-07 seconds/call 23016 23017 Nr. of calls CPU time (s) Wall time (s) GFlops 23018 --------------- ------------------- ------------------------------ ------------------- 23019Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 23020dft: 1-e 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.62E-4 2.63E-4 2.65E-4 5.30E-5 0.0 0.0 0.0 23021dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 23022dft: xc 5 5 5 0.68 0.69 0.69 0.69 0.69 0.69 0.14 0.0 0.0 0.0 23023dft:xcrho 40 50 55 8.90E-2 9.57E-2 0.10 9.12E-2 9.46E-2 9.73E-2 1.77E-3 0.0 0.0 0.0 23024dft:tabcd 40 50 55 5.60E-2 5.87E-2 6.40E-2 5.82E-2 6.01E-2 6.26E-2 1.14E-3 0.0 0.0 0.0 23025dft:ebf 40 50 55 3.20E-2 3.55E-2 3.80E-2 3.51E-2 3.58E-2 3.69E-2 6.71E-4 0.0 0.0 0.0 23026dft:excf 40 50 55 2.20E-2 2.45E-2 2.70E-2 2.33E-2 2.45E-2 2.57E-2 4.67E-4 0.0 0.0 0.0 23027dft:diag 6 6 6 9.99E-4 1.00E-3 1.00E-3 8.13E-4 8.15E-4 8.17E-4 1.36E-4 0.0 0.0 0.0 23028dft:vcoul 5 5 5 0.0 0.0 0.0 3.86E-5 4.02E-5 4.20E-5 8.39E-6 0.0 0.0 0.0 23029dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 6.35E-4 6.37E-4 6.38E-4 1.28E-4 0.0 0.0 0.0 23030dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 2.12E-3 2.12E-3 2.12E-3 4.25E-4 0.0 0.0 0.0 23031dft:fockb 5 5 5 0.68 0.69 0.69 0.69 0.69 0.69 0.14 0.0 0.0 0.0 23032dft:dgemm 41 41 41 2.00E-3 2.75E-3 3.00E-3 1.61E-3 1.66E-3 1.68E-3 4.10E-5 0.0 0.0 0.0 23033dft:scfen 1 1 1 3.00E-3 4.25E-3 5.00E-3 4.62E-3 4.62E-3 4.62E-3 4.62E-3 0.0 0.0 0.0 23034dft:scf 1 1 1 0.82 0.83 0.83 0.83 0.83 0.83 0.83 0.0 0.0 0.0 23035dft:total 1 1 1 0.84 0.85 0.85 0.85 0.85 0.85 0.85 0.0 0.0 0.0 23036 23037 The average no. of pstat calls per process was 2.81D+02 23038 with a timing overhead of 8.43D-05s 23039 23040 23041 Task times cpu: 0.9s wall: 0.9s 23042 23043 23044 NWChem Input Module 23045 ------------------- 23046 23047 23048 23049 NWChem DFT Module 23050 ----------------- 23051 23052 23053 23054 23055 Summary of "ao basis" -> "ao basis" (cartesian) 23056 ------------------------------------------------------------------------------ 23057 Tag Description Shells Functions and Types 23058 ---------------- ------------------------------ ------ --------------------- 23059 Kr user specified 11 29 5s4p2d 23060 23061 23062 Caching 1-el integrals 23063 23064 General Information 23065 ------------------- 23066 SCF calculation type: DFT 23067 Wavefunction type: closed shell. 23068 No. of atoms : 1 23069 No. of electrons : 36 23070 Alpha electrons : 18 23071 Beta electrons : 18 23072 Charge : 0 23073 Spin multiplicity: 1 23074 Use of symmetry is: off; symmetry adaption is: off 23075 Maximum number of iterations: 30 23076 AO basis - number of functions: 29 23077 number of shells: 11 23078 Convergence on energy requested: 1.00D-06 23079 Convergence on density requested: 1.00D-05 23080 Convergence on gradient requested: 5.00D-04 23081 23082 XC Information 23083 -------------- 23084 Slater Exchange Functional 1.000 local 23085 VWN V Correlation Functional 1.000 local 23086 23087 Grid Information 23088 ---------------- 23089 Grid used for XC integration: medium 23090 Radial quadrature: Mura-Knowles 23091 Angular quadrature: Lebedev. 23092 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 23093 --- ---------- --------- --------- --------- 23094 Kr 1.15 112 5.0 590 23095 Grid pruning is: on 23096 Number of quadrature shells: 112 23097 Spatial weights used: Erf1 23098 23099 Convergence Information 23100 ----------------------- 23101 Convergence aids based upon iterative change in 23102 total energy or number of iterations. 23103 Levelshifting, if invoked, occurs when the 23104 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 23105 DIIS, if invoked, will attempt to extrapolate 23106 using up to (NFOCK): 10 stored Fock matrices. 23107 23108 Damping( 0%) Levelshifting(0.5) DIIS 23109 --------------- ------------------- --------------- 23110 dE on: start ASAP start 23111 dE off: 2 iters 30 iters 30 iters 23112 23113 23114 Screening Tolerance Information 23115 ------------------------------- 23116 Density screening/tol_rho: 1.00D-10 23117 AO Gaussian exp screening on grid/accAOfunc: 14 23118 CD Gaussian exp screening on grid/accCDfunc: 20 23119 XC Gaussian exp screening on grid/accXCfunc: 20 23120 Schwarz screening/accCoul: 1.00D-08 23121 23122 ================================== 23123 === Current Density Functional === 23124 ================================== 23125 23126 1.00000000 Hartree-Fock Exchange 23127 1.00000000 B95 Correlation (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.4708298) 23128 23129 Superposition of Atomic Density Guess 23130 ------------------------------------- 23131 23132 Sum of atomic energies: -2751.43658543 23133 23134 Non-variational initial energy 23135 ------------------------------ 23136 23137 Total energy = -2751.436585 23138 1-e energy = -3827.731820 23139 2-e energy = 1076.295235 23140 HOMO = -0.525439 23141 LUMO = 0.441898 23142 23143 Time after variat. SCF: 45.3 23144 Time prior to 1st pass: 45.3 23145 23146 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 23147 Record size in doubles = 12289 No. of grid_pts per rec = 3070 23148 Max. records in memory = 7 Max. recs in file = 253312716 23149 23150 23151 Memory utilization after 1st SCF pass: 23152 Heap Space remaining (MW): 13.02 13016800 23153 Stack Space remaining (MW): 13.11 13106953 23154 23155 convergence iter energy DeltaE RMS-Dens Diis-err time 23156 ---------------- ----- ----------------- --------- --------- --------- ------ 23157 d= 0,ls=0.0,diis 1 -2753.5535232952 -2.75D+03 4.84D-03 7.44D-03 45.4 23158 d= 0,ls=0.0,diis 2 -2753.5545350334 -1.01D-03 6.96D-04 4.94D-04 45.6 23159 d= 0,ls=0.0,diis 3 -2753.5545708625 -3.58D-05 9.97D-05 3.52D-06 45.7 23160 d= 0,ls=0.0,diis 4 -2753.5545712141 -3.52D-07 6.01D-06 1.65D-08 45.9 23161 23162 23163 Total DFT energy = -2753.554571214059 23164 One electron energy = -3828.894776522117 23165 Coulomb energy = 1171.109322798757 23166 Exchange-Corr. energy = -95.769117490698 23167 Nuclear repulsion energy = 0.000000000000 23168 23169 Numeric. integr. density = 35.999999988177 23170 23171 Total iterative time = 0.6s 23172 23173 23174 23175 DFT Final Molecular Orbital Analysis 23176 ------------------------------------ 23177 23178 Vector 8 Occ=2.000000D+00 E=-8.408238D+00 23179 MO Center= 3.5D-16, 3.9D-16, -9.9D-17, r^2= 9.7D-02 23180 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23181 ----- ------------ --------------- ----- ------------ --------------- 23182 11 0.748278 1 Kr pz 9 -0.642587 1 Kr px 23183 10 -0.472495 1 Kr py 8 -0.308963 1 Kr pz 23184 6 0.265324 1 Kr px 7 0.195093 1 Kr py 23185 23186 Vector 9 Occ=2.000000D+00 E=-8.408238D+00 23187 MO Center= 1.9D-16, -1.3D-17, 2.3D-16, r^2= 9.7D-02 23188 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23189 ----- ------------ --------------- ----- ------------ --------------- 23190 10 -0.777520 1 Kr py 9 0.753173 1 Kr px 23191 7 0.321037 1 Kr py 6 -0.310985 1 Kr px 23192 11 0.155831 1 Kr pz 23193 23194 Vector 10 Occ=2.000000D+00 E=-3.891519D+00 23195 MO Center= -1.4D-16, -2.5D-17, -9.0D-17, r^2= 1.1D-01 23196 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23197 ----- ------------ --------------- ----- ------------ --------------- 23198 23 0.891152 1 Kr dzz 18 -0.788471 1 Kr dxx 23199 20 0.229682 1 Kr dxz 22 -0.220865 1 Kr dyz 23200 23201 Vector 11 Occ=2.000000D+00 E=-3.891519D+00 23202 MO Center= -1.7D-16, 5.4D-17, -1.1D-16, r^2= 1.1D-01 23203 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23204 ----- ------------ --------------- ----- ------------ --------------- 23205 20 1.652045 1 Kr dxz 22 -0.238669 1 Kr dyz 23206 23 -0.207779 1 Kr dzz 19 -0.186829 1 Kr dxy 23207 21 0.175982 1 Kr dyy 23208 23209 Vector 12 Occ=2.000000D+00 E=-3.891519D+00 23210 MO Center= -7.6D-17, -2.5D-16, -1.3D-16, r^2= 1.1D-01 23211 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23212 ----- ------------ --------------- ----- ------------ --------------- 23213 22 1.545417 1 Kr dyz 20 0.378195 1 Kr dxz 23214 21 -0.351654 1 Kr dyy 19 0.240653 1 Kr dxy 23215 23 0.228706 1 Kr dzz 23216 23217 Vector 13 Occ=2.000000D+00 E=-3.891519D+00 23218 MO Center= -7.8D-17, -1.5D-16, -6.1D-17, r^2= 1.1D-01 23219 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23220 ----- ------------ --------------- ----- ------------ --------------- 23221 21 0.901331 1 Kr dyy 18 -0.592539 1 Kr dxx 23222 22 0.576362 1 Kr dyz 19 0.324691 1 Kr dxy 23223 23 -0.308792 1 Kr dzz 23224 23225 Vector 14 Occ=2.000000D+00 E=-3.891519D+00 23226 MO Center= -1.5D-16, -1.5D-16, 1.6D-17, r^2= 1.1D-01 23227 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23228 ----- ------------ --------------- ----- ------------ --------------- 23229 19 1.660137 1 Kr dxy 22 -0.381019 1 Kr dyz 23230 20 0.174022 1 Kr dxz 23231 23232 Vector 15 Occ=2.000000D+00 E=-1.186185D+00 23233 MO Center= -1.1D-15, -2.4D-15, -7.7D-16, r^2= 8.4D-01 23234 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23235 ----- ------------ --------------- ----- ------------ --------------- 23236 4 0.649937 1 Kr s 3 0.470295 1 Kr s 23237 5 -0.434631 1 Kr s 2 0.165397 1 Kr s 23238 23239 Vector 16 Occ=2.000000D+00 E=-5.571176D-01 23240 MO Center= 9.7D-16, -2.9D-17, 3.6D-15, r^2= 1.2D+00 23241 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23242 ----- ------------ --------------- ----- ------------ --------------- 23243 14 0.831724 1 Kr pz 11 0.381984 1 Kr pz 23244 13 -0.322452 1 Kr py 17 0.240433 1 Kr pz 23245 23246 Vector 17 Occ=2.000000D+00 E=-5.571176D-01 23247 MO Center= 5.7D-15, 8.9D-15, 3.8D-15, r^2= 1.2D+00 23248 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23249 ----- ------------ --------------- ----- ------------ --------------- 23250 13 0.689724 1 Kr py 12 0.508855 1 Kr px 23251 10 0.316768 1 Kr py 14 0.248983 1 Kr pz 23252 9 0.233701 1 Kr px 16 0.199384 1 Kr py 23253 23254 Vector 18 Occ=2.000000D+00 E=-5.571176D-01 23255 MO Center= 1.1D-16, 5.2D-16, 3.3D-16, r^2= 1.2D+00 23256 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23257 ----- ------------ --------------- ----- ------------ --------------- 23258 12 0.732670 1 Kr px 13 -0.465780 1 Kr py 23259 9 0.336492 1 Kr px 10 -0.213918 1 Kr py 23260 15 0.211799 1 Kr px 14 -0.207096 1 Kr pz 23261 23262 Vector 19 Occ=0.000000D+00 E= 4.218445D-01 23263 MO Center= -6.5D-14, -3.5D-13, 2.7D-14, r^2= 3.6D+00 23264 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23265 ----- ------------ --------------- ----- ------------ --------------- 23266 16 1.249421 1 Kr py 13 -1.077093 1 Kr py 23267 10 -0.349620 1 Kr py 15 0.229060 1 Kr px 23268 12 -0.197466 1 Kr px 23269 23270 Vector 20 Occ=0.000000D+00 E= 4.218445D-01 23271 MO Center= -1.7D-13, 2.8D-14, -4.0D-14, r^2= 3.6D+00 23272 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23273 ----- ------------ --------------- ----- ------------ --------------- 23274 15 1.225483 1 Kr px 12 -1.056456 1 Kr px 23275 9 -0.342921 1 Kr px 17 0.282512 1 Kr pz 23276 14 -0.243546 1 Kr pz 16 -0.202903 1 Kr py 23277 13 0.174917 1 Kr py 23278 23279 Vector 21 Occ=0.000000D+00 E= 4.218445D-01 23280 MO Center= 3.8D-14, -2.0D-14, -1.8D-13, r^2= 3.6D+00 23281 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23282 ----- ------------ --------------- ----- ------------ --------------- 23283 17 1.238430 1 Kr pz 14 -1.067618 1 Kr pz 23284 11 -0.346544 1 Kr pz 15 -0.261752 1 Kr px 23285 12 0.225649 1 Kr px 23286 23287 Vector 22 Occ=0.000000D+00 E= 4.297535D-01 23288 MO Center= 2.0D-13, 3.4D-13, 1.9D-13, r^2= 2.8D+00 23289 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23290 ----- ------------ --------------- ----- ------------ --------------- 23291 5 3.639084 1 Kr s 4 1.893518 1 Kr s 23292 24 -0.755607 1 Kr dxx 27 -0.755607 1 Kr dyy 23293 29 -0.755607 1 Kr dzz 3 -0.328113 1 Kr s 23294 2 0.187799 1 Kr s 23295 23296 Vector 23 Occ=0.000000D+00 E= 6.691939D-01 23297 MO Center= -9.0D-16, -8.8D-17, -2.0D-17, r^2= 1.2D+00 23298 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23299 ----- ------------ --------------- ----- ------------ --------------- 23300 25 1.760238 1 Kr dxy 19 -0.382346 1 Kr dxy 23301 23302 Vector 24 Occ=0.000000D+00 E= 6.691939D-01 23303 MO Center= -1.0D-16, -1.9D-15, -7.4D-16, r^2= 1.2D+00 23304 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23305 ----- ------------ --------------- ----- ------------ --------------- 23306 27 -0.862265 1 Kr dyy 24 0.821257 1 Kr dxx 23307 28 -0.511343 1 Kr dyz 21 0.187295 1 Kr dyy 23308 18 -0.178387 1 Kr dxx 23309 23310 Vector 25 Occ=0.000000D+00 E= 6.691939D-01 23311 MO Center= -5.0D-17, -6.3D-16, -3.3D-16, r^2= 1.2D+00 23312 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23313 ----- ------------ --------------- ----- ------------ --------------- 23314 28 1.675495 1 Kr dyz 22 -0.363939 1 Kr dyz 23315 27 -0.319950 1 Kr dyy 24 0.178225 1 Kr dxx 23316 23317 Vector 26 Occ=0.000000D+00 E= 6.691939D-01 23318 MO Center= -6.8D-17, -4.2D-16, -7.8D-16, r^2= 1.2D+00 23319 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23320 ----- ------------ --------------- ----- ------------ --------------- 23321 29 1.004970 1 Kr dzz 24 -0.566481 1 Kr dxx 23322 27 -0.438489 1 Kr dyy 23 -0.218292 1 Kr dzz 23323 28 -0.217058 1 Kr dyz 26 0.151861 1 Kr dxz 23324 23325 Vector 27 Occ=0.000000D+00 E= 6.691939D-01 23326 MO Center= -9.6D-16, -6.9D-17, -7.7D-16, r^2= 1.2D+00 23327 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23328 ----- ------------ --------------- ----- ------------ --------------- 23329 26 1.749689 1 Kr dxz 20 -0.380055 1 Kr dxz 23330 23331 Vector 28 Occ=0.000000D+00 E= 2.059742D+00 23332 MO Center= -2.2D-16, -2.7D-16, -2.3D-16, r^2= 1.7D+00 23333 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23334 ----- ------------ --------------- ----- ------------ --------------- 23335 5 3.951257 1 Kr s 24 -1.955164 1 Kr dxx 23336 27 -1.955164 1 Kr dyy 29 -1.955164 1 Kr dzz 23337 3 -0.930212 1 Kr s 4 -0.573476 1 Kr s 23338 2 -0.165099 1 Kr s 23339 23340 ----------------------- 23341 Performance information 23342 ----------------------- 23343 23344 Timer overhead = 5.00D-07 seconds/call 23345 23346 Nr. of calls CPU time (s) Wall time (s) GFlops 23347 --------------- ------------------- ------------------------------ ------------------- 23348Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 23349dft: 1-e 4 4 4 0.0 7.50E-4 1.00E-3 2.02E-4 2.04E-4 2.05E-4 5.13E-5 0.0 0.0 0.0 23350dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 23351dft: xc 4 4 4 0.55 0.55 0.56 0.56 0.56 0.56 0.14 0.0 0.0 0.0 23352dft:xcrho 36 40 44 7.40E-2 7.82E-2 8.20E-2 7.67E-2 7.84E-2 8.04E-2 1.83E-3 0.0 0.0 0.0 23353dft:tabcd 36 40 44 4.60E-2 4.90E-2 5.30E-2 4.82E-2 4.95E-2 5.17E-2 1.17E-3 0.0 0.0 0.0 23354dft:ebf 36 40 44 2.70E-2 2.92E-2 3.20E-2 2.74E-2 2.93E-2 3.12E-2 7.09E-4 0.0 0.0 0.0 23355dft:excf 36 40 44 1.30E-2 1.57E-2 1.80E-2 1.47E-2 1.56E-2 1.62E-2 3.69E-4 0.0 0.0 0.0 23356dft:diag 5 5 5 0.0 0.0 0.0 6.71E-4 6.72E-4 6.73E-4 1.35E-4 0.0 0.0 0.0 23357dft:vcoul 4 4 4 0.0 0.0 0.0 3.00E-5 3.13E-5 3.19E-5 7.99E-6 0.0 0.0 0.0 23358dft:bld12 4 4 4 0.0 0.0 0.0 5.02E-4 5.02E-4 5.03E-4 1.26E-4 0.0 0.0 0.0 23359dft:diis 4 4 4 2.00E-3 2.00E-3 2.00E-3 1.71E-3 1.71E-3 1.72E-3 4.29E-4 0.0 0.0 0.0 23360dft:fockb 4 4 4 0.55 0.55 0.56 0.56 0.56 0.56 0.14 0.0 0.0 0.0 23361dft:dgemm 33 33 33 1.00E-3 1.75E-3 2.00E-3 1.30E-3 1.34E-3 1.35E-3 4.09E-5 0.0 0.0 0.0 23362dft:scfen 1 1 1 3.00E-3 3.75E-3 5.00E-3 4.44E-3 4.44E-3 4.44E-3 4.44E-3 0.0 0.0 0.0 23363dft:scf 1 1 1 0.69 0.69 0.69 0.70 0.70 0.70 0.70 0.0 0.0 0.0 23364dft:total 1 1 1 0.71 0.71 0.71 0.72 0.72 0.72 0.72 0.0 0.0 0.0 23365 23366 The average no. of pstat calls per process was 2.26D+02 23367 with a timing overhead of 1.13D-04s 23368 23369 23370 Task times cpu: 0.7s wall: 0.7s 23371 23372 23373 NWChem Input Module 23374 ------------------- 23375 23376 23377 23378 NWChem DFT Module 23379 ----------------- 23380 23381 23382 23383 23384 Summary of "ao basis" -> "ao basis" (cartesian) 23385 ------------------------------------------------------------------------------ 23386 Tag Description Shells Functions and Types 23387 ---------------- ------------------------------ ------ --------------------- 23388 Kr user specified 11 29 5s4p2d 23389 23390 23391 Caching 1-el integrals 23392 23393 General Information 23394 ------------------- 23395 SCF calculation type: DFT 23396 Wavefunction type: closed shell. 23397 No. of atoms : 1 23398 No. of electrons : 36 23399 Alpha electrons : 18 23400 Beta electrons : 18 23401 Charge : 0 23402 Spin multiplicity: 1 23403 Use of symmetry is: off; symmetry adaption is: off 23404 Maximum number of iterations: 30 23405 AO basis - number of functions: 29 23406 number of shells: 11 23407 Convergence on energy requested: 1.00D-06 23408 Convergence on density requested: 1.00D-05 23409 Convergence on gradient requested: 5.00D-04 23410 23411 XC Information 23412 -------------- 23413 Slater Exchange Functional 1.000 local 23414 VWN V Correlation Functional 1.000 local 23415 23416 Grid Information 23417 ---------------- 23418 Grid used for XC integration: medium 23419 Radial quadrature: Mura-Knowles 23420 Angular quadrature: Lebedev. 23421 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 23422 --- ---------- --------- --------- --------- 23423 Kr 1.15 112 5.0 590 23424 Grid pruning is: on 23425 Number of quadrature shells: 112 23426 Spatial weights used: Erf1 23427 23428 Convergence Information 23429 ----------------------- 23430 Convergence aids based upon iterative change in 23431 total energy or number of iterations. 23432 Levelshifting, if invoked, occurs when the 23433 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 23434 DIIS, if invoked, will attempt to extrapolate 23435 using up to (NFOCK): 10 stored Fock matrices. 23436 23437 Damping( 0%) Levelshifting(0.5) DIIS 23438 --------------- ------------------- --------------- 23439 dE on: start ASAP start 23440 dE off: 2 iters 30 iters 30 iters 23441 23442 23443 Screening Tolerance Information 23444 ------------------------------- 23445 Density screening/tol_rho: 1.00D-10 23446 AO Gaussian exp screening on grid/accAOfunc: 14 23447 CD Gaussian exp screening on grid/accCDfunc: 20 23448 XC Gaussian exp screening on grid/accXCfunc: 20 23449 Schwarz screening/accCoul: 1.00D-08 23450 23451 ================================== 23452 === Current Density Functional === 23453 ================================== 23454 23455 1.00000000 Hartree-Fock Exchange 23456 1.00000000 PW6B95 Correlation (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) 23457 23458 Superposition of Atomic Density Guess 23459 ------------------------------------- 23460 23461 Sum of atomic energies: -2751.43658543 23462 23463 Non-variational initial energy 23464 ------------------------------ 23465 23466 Total energy = -2751.436585 23467 1-e energy = -3827.731820 23468 2-e energy = 1076.295235 23469 HOMO = -0.525439 23470 LUMO = 0.441898 23471 23472 Time after variat. SCF: 46.0 23473 Time prior to 1st pass: 46.0 23474 23475 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 23476 Record size in doubles = 12289 No. of grid_pts per rec = 3070 23477 Max. records in memory = 7 Max. recs in file = 253312716 23478 23479 23480 Memory utilization after 1st SCF pass: 23481 Heap Space remaining (MW): 13.02 13016800 23482 Stack Space remaining (MW): 13.11 13106953 23483 23484 convergence iter energy DeltaE RMS-Dens Diis-err time 23485 ---------------- ----- ----------------- --------- --------- --------- ------ 23486 d= 0,ls=0.0,diis 1 -2753.5872662015 -2.75D+03 4.83D-03 7.43D-03 46.2 23487 d= 0,ls=0.0,diis 2 -2753.5882730038 -1.01D-03 6.96D-04 4.94D-04 46.3 23488 d= 0,ls=0.0,diis 3 -2753.5883089509 -3.59D-05 9.80D-05 3.40D-06 46.4 23489 d= 0,ls=0.0,diis 4 -2753.5883092862 -3.35D-07 5.84D-06 1.57D-08 46.6 23490 23491 23492 Total DFT energy = -2753.588309286214 23493 One electron energy = -3828.895080420846 23494 Coulomb energy = 1171.109636384023 23495 Exchange-Corr. energy = -95.802865249391 23496 Nuclear repulsion energy = 0.000000000000 23497 23498 Numeric. integr. density = 35.999999988171 23499 23500 Total iterative time = 0.6s 23501 23502 23503 23504 DFT Final Molecular Orbital Analysis 23505 ------------------------------------ 23506 23507 Vector 8 Occ=2.000000D+00 E=-8.408485D+00 23508 MO Center= 2.3D-16, -1.2D-16, 2.7D-16, r^2= 9.7D-02 23509 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23510 ----- ------------ --------------- ----- ------------ --------------- 23511 11 0.970349 1 Kr pz 10 -0.498686 1 Kr py 23512 8 -0.400653 1 Kr pz 7 0.205906 1 Kr py 23513 23514 Vector 9 Occ=2.000000D+00 E=-8.408485D+00 23515 MO Center= 5.8D-17, 4.7D-17, 4.8D-17, r^2= 9.7D-02 23516 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23517 ----- ------------ --------------- ----- ------------ --------------- 23518 9 0.961341 1 Kr px 10 -0.429172 1 Kr py 23519 6 -0.396934 1 Kr px 11 -0.296186 1 Kr pz 23520 7 0.177204 1 Kr py 23521 23522 Vector 10 Occ=2.000000D+00 E=-3.892038D+00 23523 MO Center= 7.0D-20, 1.3D-17, -5.5D-17, r^2= 1.1D-01 23524 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23525 ----- ------------ --------------- ----- ------------ --------------- 23526 23 0.985196 1 Kr dzz 18 -0.549000 1 Kr dxx 23527 21 -0.436196 1 Kr dyy 20 0.211998 1 Kr dxz 23528 23529 Vector 11 Occ=2.000000D+00 E=-3.892038D+00 23530 MO Center= -6.2D-17, -7.5D-17, 2.3D-17, r^2= 1.1D-01 23531 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23532 ----- ------------ --------------- ----- ------------ --------------- 23533 22 -0.805599 1 Kr dyz 21 0.790173 1 Kr dyy 23534 18 -0.705219 1 Kr dxx 20 0.244854 1 Kr dxz 23535 23536 Vector 12 Occ=2.000000D+00 E=-3.892038D+00 23537 MO Center= -8.3D-17, -2.6D-17, -1.4D-16, r^2= 1.1D-01 23538 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23539 ----- ------------ --------------- ----- ------------ --------------- 23540 22 1.190284 1 Kr dyz 20 -0.912798 1 Kr dxz 23541 18 -0.429448 1 Kr dxx 21 0.380566 1 Kr dyy 23542 19 0.241183 1 Kr dxy 23543 23544 Vector 13 Occ=2.000000D+00 E=-3.892038D+00 23545 MO Center= -1.8D-16, -1.3D-16, -7.8D-17, r^2= 1.1D-01 23546 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23547 ----- ------------ --------------- ----- ------------ --------------- 23548 20 1.413949 1 Kr dxz 22 0.935820 1 Kr dyz 23549 21 0.175725 1 Kr dyy 23550 23551 Vector 14 Occ=2.000000D+00 E=-3.892038D+00 23552 MO Center= -2.6D-16, -4.0D-17, 2.1D-17, r^2= 1.1D-01 23553 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23554 ----- ------------ --------------- ----- ------------ --------------- 23555 19 1.704373 1 Kr dxy 20 0.184627 1 Kr dxz 23556 22 -0.168378 1 Kr dyz 23557 23558 Vector 15 Occ=2.000000D+00 E=-1.186532D+00 23559 MO Center= -2.5D-15, -1.6D-15, -2.1D-15, r^2= 8.4D-01 23560 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23561 ----- ------------ --------------- ----- ------------ --------------- 23562 4 0.650074 1 Kr s 3 0.470395 1 Kr s 23563 5 -0.434858 1 Kr s 2 0.165418 1 Kr s 23564 23565 Vector 16 Occ=2.000000D+00 E=-5.575132D-01 23566 MO Center= -8.4D-17, 1.2D-15, 2.5D-15, r^2= 1.2D+00 23567 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23568 ----- ------------ --------------- ----- ------------ --------------- 23569 14 0.731183 1 Kr pz 12 -0.419441 1 Kr px 23570 11 0.335814 1 Kr pz 13 0.293231 1 Kr py 23571 17 0.211437 1 Kr pz 9 -0.192639 1 Kr px 23572 23573 Vector 17 Occ=2.000000D+00 E=-5.575132D-01 23574 MO Center= 1.0D-15, -6.9D-16, 1.2D-15, r^2= 1.2D+00 23575 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23576 ----- ------------ --------------- ----- ------------ --------------- 23577 13 0.623309 1 Kr py 14 -0.487053 1 Kr pz 23578 12 -0.413291 1 Kr px 10 0.286270 1 Kr py 23579 11 -0.223691 1 Kr pz 9 -0.189814 1 Kr px 23580 16 0.180243 1 Kr py 23581 23582 Vector 18 Occ=2.000000D+00 E=-5.575132D-01 23583 MO Center= 6.6D-15, 5.9D-15, 1.5D-15, r^2= 1.2D+00 23584 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23585 ----- ------------ --------------- ----- ------------ --------------- 23586 12 0.670674 1 Kr px 13 0.567491 1 Kr py 23587 9 0.308023 1 Kr px 10 0.260634 1 Kr py 23588 15 0.193939 1 Kr px 16 0.164102 1 Kr py 23589 14 0.157146 1 Kr pz 23590 23591 Vector 19 Occ=0.000000D+00 E= 4.210171D-01 23592 MO Center= 4.9D-14, -1.5D-13, 1.3D-14, r^2= 3.6D+00 23593 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23594 ----- ------------ --------------- ----- ------------ --------------- 23595 16 1.210831 1 Kr py 13 -1.043880 1 Kr py 23596 15 -0.382703 1 Kr px 10 -0.338846 1 Kr py 23597 12 0.329935 1 Kr px 23598 23599 Vector 20 Occ=0.000000D+00 E= 4.210171D-01 23600 MO Center= -1.5D-13, -3.9D-14, 9.3D-14, r^2= 3.6D+00 23601 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23602 ----- ------------ --------------- ----- ------------ --------------- 23603 15 1.054348 1 Kr px 12 -0.908973 1 Kr px 23604 17 -0.658500 1 Kr pz 14 0.567705 1 Kr pz 23605 9 -0.295055 1 Kr px 16 0.278363 1 Kr py 23606 13 -0.239982 1 Kr py 11 0.184279 1 Kr pz 23607 23608 Vector 21 Occ=0.000000D+00 E= 4.210171D-01 23609 MO Center= -2.5D-13, -1.2D-13, -4.6D-13, r^2= 3.6D+00 23610 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23611 ----- ------------ --------------- ----- ------------ --------------- 23612 17 1.085795 1 Kr pz 14 -0.936085 1 Kr pz 23613 15 0.603859 1 Kr px 12 -0.520599 1 Kr px 23614 11 -0.303856 1 Kr pz 16 0.281352 1 Kr py 23615 13 -0.242559 1 Kr py 9 -0.168988 1 Kr px 23616 23617 Vector 22 Occ=0.000000D+00 E= 4.288875D-01 23618 MO Center= 3.5D-13, 3.1D-13, 3.5D-13, r^2= 2.8D+00 23619 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23620 ----- ------------ --------------- ----- ------------ --------------- 23621 5 3.639292 1 Kr s 4 1.893457 1 Kr s 23622 24 -0.755700 1 Kr dxx 27 -0.755700 1 Kr dyy 23623 29 -0.755700 1 Kr dzz 3 -0.328154 1 Kr s 23624 2 0.187781 1 Kr s 23625 23626 Vector 23 Occ=0.000000D+00 E= 6.686943D-01 23627 MO Center= 1.3D-16, -2.1D-17, 3.5D-16, r^2= 1.2D+00 23628 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23629 ----- ------------ --------------- ----- ------------ --------------- 23630 29 1.018125 1 Kr dzz 27 -0.523373 1 Kr dyy 23631 24 -0.494751 1 Kr dxx 23 -0.221142 1 Kr dzz 23632 23633 Vector 24 Occ=0.000000D+00 E= 6.686943D-01 23634 MO Center= -5.9D-16, -8.9D-16, -9.9D-17, r^2= 1.2D+00 23635 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23636 ----- ------------ --------------- ----- ------------ --------------- 23637 26 -0.777816 1 Kr dxz 24 0.748842 1 Kr dxx 23638 27 -0.711505 1 Kr dyy 28 -0.611994 1 Kr dyz 23639 20 0.168946 1 Kr dxz 18 -0.162653 1 Kr dxx 23640 21 0.154543 1 Kr dyy 23641 23642 Vector 25 Occ=0.000000D+00 E= 6.686943D-01 23643 MO Center= 2.9D-16, -6.8D-16, 3.5D-16, r^2= 1.2D+00 23644 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23645 ----- ------------ --------------- ----- ------------ --------------- 23646 28 1.577969 1 Kr dyz 26 -0.731154 1 Kr dxz 23647 22 -0.342743 1 Kr dyz 20 0.158811 1 Kr dxz 23648 23649 Vector 26 Occ=0.000000D+00 E= 6.686943D-01 23650 MO Center= -6.4D-16, 1.4D-15, 6.5D-17, r^2= 1.2D+00 23651 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23652 ----- ------------ --------------- ----- ------------ --------------- 23653 25 1.758174 1 Kr dxy 19 -0.381885 1 Kr dxy 23654 23655 Vector 27 Occ=0.000000D+00 E= 6.686943D-01 23656 MO Center= -7.1D-16, -3.7D-16, 2.8D-16, r^2= 1.2D+00 23657 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23658 ----- ------------ --------------- ----- ------------ --------------- 23659 26 1.404262 1 Kr dxz 27 -0.489596 1 Kr dyy 23660 28 0.478715 1 Kr dyz 24 0.462410 1 Kr dxx 23661 20 -0.305013 1 Kr dxz 23662 23663 Vector 28 Occ=0.000000D+00 E= 2.058708D+00 23664 MO Center= -2.3D-16, -1.9D-16, -2.4D-16, r^2= 1.7D+00 23665 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23666 ----- ------------ --------------- ----- ------------ --------------- 23667 5 3.951030 1 Kr s 24 -1.955121 1 Kr dxx 23668 27 -1.955121 1 Kr dyy 29 -1.955121 1 Kr dzz 23669 3 -0.930234 1 Kr s 4 -0.573479 1 Kr s 23670 2 -0.165082 1 Kr s 23671 23672 ----------------------- 23673 Performance information 23674 ----------------------- 23675 23676 Timer overhead = 3.00D-07 seconds/call 23677 23678 Nr. of calls CPU time (s) Wall time (s) GFlops 23679 --------------- ------------------- ------------------------------ ------------------- 23680Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 23681dft: 1-e 4 4 4 0.0 0.0 0.0 1.97E-4 1.98E-4 2.00E-4 5.00E-5 0.0 0.0 0.0 23682dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 23683dft: xc 4 4 4 0.55 0.55 0.56 0.55 0.55 0.55 0.14 0.0 0.0 0.0 23684dft:xcrho 32 40 44 7.60E-2 7.80E-2 8.00E-2 7.58E-2 7.74E-2 7.90E-2 1.80E-3 0.0 0.0 0.0 23685dft:tabcd 32 40 44 4.60E-2 4.95E-2 5.50E-2 4.75E-2 4.90E-2 5.10E-2 1.16E-3 0.0 0.0 0.0 23686dft:ebf 32 40 44 2.60E-2 2.80E-2 2.90E-2 2.80E-2 2.95E-2 3.09E-2 7.03E-4 0.0 0.0 0.0 23687dft:excf 32 40 44 1.40E-2 1.60E-2 1.80E-2 1.51E-2 1.57E-2 1.63E-2 3.71E-4 0.0 0.0 0.0 23688dft:diag 5 5 5 0.0 0.0 0.0 6.78E-4 6.79E-4 6.79E-4 1.36E-4 0.0 0.0 0.0 23689dft:vcoul 4 4 4 0.0 0.0 0.0 3.03E-5 3.17E-5 3.22E-5 8.05E-6 0.0 0.0 0.0 23690dft:bld12 4 4 4 1.00E-3 1.00E-3 1.00E-3 5.07E-4 5.08E-4 5.09E-4 1.27E-4 0.0 0.0 0.0 23691dft:diis 4 4 4 2.00E-3 2.00E-3 2.00E-3 1.71E-3 1.71E-3 1.72E-3 4.29E-4 0.0 0.0 0.0 23692dft:fockb 4 4 4 0.55 0.55 0.56 0.56 0.56 0.56 0.14 0.0 0.0 0.0 23693dft:dgemm 33 33 33 2.00E-3 2.00E-3 2.00E-3 1.29E-3 1.34E-3 1.35E-3 4.10E-5 0.0 0.0 0.0 23694dft:scfen 1 1 1 1.00E-3 2.50E-3 5.00E-3 4.52E-3 4.52E-3 4.52E-3 4.52E-3 0.0 0.0 0.0 23695dft:scf 1 1 1 0.68 0.69 0.69 0.69 0.69 0.69 0.69 0.0 0.0 0.0 23696dft:total 1 1 1 0.70 0.71 0.71 0.72 0.72 0.72 0.72 0.0 0.0 0.0 23697 23698 The average no. of pstat calls per process was 2.26D+02 23699 with a timing overhead of 6.78D-05s 23700 23701 23702 Task times cpu: 0.7s wall: 0.7s 23703 23704 23705 NWChem Input Module 23706 ------------------- 23707 23708 23709 23710 NWChem DFT Module 23711 ----------------- 23712 23713 23714 23715 23716 Summary of "ao basis" -> "ao basis" (cartesian) 23717 ------------------------------------------------------------------------------ 23718 Tag Description Shells Functions and Types 23719 ---------------- ------------------------------ ------ --------------------- 23720 Kr user specified 11 29 5s4p2d 23721 23722 23723 Caching 1-el integrals 23724 23725 General Information 23726 ------------------- 23727 SCF calculation type: DFT 23728 Wavefunction type: closed shell. 23729 No. of atoms : 1 23730 No. of electrons : 36 23731 Alpha electrons : 18 23732 Beta electrons : 18 23733 Charge : 0 23734 Spin multiplicity: 1 23735 Use of symmetry is: off; symmetry adaption is: off 23736 Maximum number of iterations: 30 23737 AO basis - number of functions: 29 23738 number of shells: 11 23739 Convergence on energy requested: 1.00D-06 23740 Convergence on density requested: 1.00D-05 23741 Convergence on gradient requested: 5.00D-04 23742 23743 XC Information 23744 -------------- 23745 Slater Exchange Functional 1.000 local 23746 VWN V Correlation Functional 1.000 local 23747 23748 Grid Information 23749 ---------------- 23750 Grid used for XC integration: medium 23751 Radial quadrature: Mura-Knowles 23752 Angular quadrature: Lebedev. 23753 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 23754 --- ---------- --------- --------- --------- 23755 Kr 1.15 112 5.0 590 23756 Grid pruning is: on 23757 Number of quadrature shells: 112 23758 Spatial weights used: Erf1 23759 23760 Convergence Information 23761 ----------------------- 23762 Convergence aids based upon iterative change in 23763 total energy or number of iterations. 23764 Levelshifting, if invoked, occurs when the 23765 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 23766 DIIS, if invoked, will attempt to extrapolate 23767 using up to (NFOCK): 10 stored Fock matrices. 23768 23769 Damping( 0%) Levelshifting(0.5) DIIS 23770 --------------- ------------------- --------------- 23771 dE on: start ASAP start 23772 dE off: 2 iters 30 iters 30 iters 23773 23774 23775 Screening Tolerance Information 23776 ------------------------------- 23777 Density screening/tol_rho: 1.00D-10 23778 AO Gaussian exp screening on grid/accAOfunc: 14 23779 CD Gaussian exp screening on grid/accCDfunc: 20 23780 XC Gaussian exp screening on grid/accXCfunc: 20 23781 Schwarz screening/accCoul: 1.00D-08 23782 23783 ================================== 23784 === Current Density Functional === 23785 ================================== 23786 23787 1.00000000 Hartree-Fock Exchange 23788 1.00000000 PWB6K Correlation (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) 23789 23790 Superposition of Atomic Density Guess 23791 ------------------------------------- 23792 23793 Sum of atomic energies: -2751.43658543 23794 23795 Non-variational initial energy 23796 ------------------------------ 23797 23798 Total energy = -2751.436585 23799 1-e energy = -3827.731820 23800 2-e energy = 1076.295235 23801 HOMO = -0.525439 23802 LUMO = 0.441898 23803 23804 Time after variat. SCF: 46.7 23805 Time prior to 1st pass: 46.7 23806 23807 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 23808 Record size in doubles = 12289 No. of grid_pts per rec = 3070 23809 Max. records in memory = 7 Max. recs in file = 253312716 23810 23811 23812 Memory utilization after 1st SCF pass: 23813 Heap Space remaining (MW): 13.02 13016800 23814 Stack Space remaining (MW): 13.11 13106953 23815 23816 convergence iter energy DeltaE RMS-Dens Diis-err time 23817 ---------------- ----- ----------------- --------- --------- --------- ------ 23818 d= 0,ls=0.0,diis 1 -2753.5077403166 -2.75D+03 4.82D-03 7.43D-03 46.9 23819 d= 0,ls=0.0,diis 2 -2753.5087390016 -9.99D-04 6.92D-04 4.86D-04 47.0 23820 d= 0,ls=0.0,diis 3 -2753.5087740805 -3.51D-05 1.01D-04 3.54D-06 47.2 23821 d= 0,ls=0.0,diis 4 -2753.5087744433 -3.63D-07 6.16D-06 1.72D-08 47.3 23822 23823 23824 Total DFT energy = -2753.508774443260 23825 One electron energy = -3828.884339832361 23826 Coulomb energy = 1171.098494851709 23827 Exchange-Corr. energy = -95.722929462608 23828 Nuclear repulsion energy = 0.000000000000 23829 23830 Numeric. integr. density = 35.999999988170 23831 23832 Total iterative time = 0.6s 23833 23834 23835 23836 DFT Final Molecular Orbital Analysis 23837 ------------------------------------ 23838 23839 Vector 8 Occ=2.000000D+00 E=-8.408405D+00 23840 MO Center= 4.3D-16, -9.3D-17, 4.1D-16, r^2= 9.7D-02 23841 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23842 ----- ------------ --------------- ----- ------------ --------------- 23843 10 0.732540 1 Kr py 9 -0.588656 1 Kr px 23844 11 -0.559433 1 Kr pz 7 -0.302468 1 Kr py 23845 6 0.243058 1 Kr px 8 0.230991 1 Kr pz 23846 23847 Vector 9 Occ=2.000000D+00 E=-8.408405D+00 23848 MO Center= 1.4D-16, 2.5D-16, -1.6D-16, r^2= 9.7D-02 23849 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23850 ----- ------------ --------------- ----- ------------ --------------- 23851 9 0.828524 1 Kr px 11 -0.702020 1 Kr pz 23852 6 -0.342100 1 Kr px 8 0.289866 1 Kr pz 23853 23854 Vector 10 Occ=2.000000D+00 E=-3.890977D+00 23855 MO Center= 8.3D-17, -3.5D-17, -8.8D-17, r^2= 1.1D-01 23856 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23857 ----- ------------ --------------- ----- ------------ --------------- 23858 23 0.962041 1 Kr dzz 18 -0.688303 1 Kr dxx 23859 21 -0.273738 1 Kr dyy 23860 23861 Vector 11 Occ=2.000000D+00 E=-3.890977D+00 23862 MO Center= -1.3D-16, -2.0D-16, -5.2D-17, r^2= 1.1D-01 23863 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23864 ----- ------------ --------------- ----- ------------ --------------- 23865 21 0.949520 1 Kr dyy 18 -0.704209 1 Kr dxx 23866 23 -0.245311 1 Kr dzz 19 0.165336 1 Kr dxy 23867 20 -0.155606 1 Kr dxz 23868 23869 Vector 12 Occ=2.000000D+00 E=-3.890977D+00 23870 MO Center= -2.2D-16, 1.1D-16, -1.1D-16, r^2= 1.1D-01 23871 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23872 ----- ------------ --------------- ----- ------------ --------------- 23873 20 1.268308 1 Kr dxz 19 -1.027961 1 Kr dxy 23874 22 -0.492793 1 Kr dyz 23875 23876 Vector 13 Occ=2.000000D+00 E=-3.890977D+00 23877 MO Center= -1.5D-17, -2.0D-16, -3.5D-17, r^2= 1.1D-01 23878 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23879 ----- ------------ --------------- ----- ------------ --------------- 23880 22 1.633136 1 Kr dyz 19 -0.478247 1 Kr dxy 23881 20 0.253565 1 Kr dxz 23882 23883 Vector 14 Occ=2.000000D+00 E=-3.890977D+00 23884 MO Center= -3.2D-16, -1.3D-16, -1.3D-16, r^2= 1.1D-01 23885 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23886 ----- ------------ --------------- ----- ------------ --------------- 23887 19 1.285974 1 Kr dxy 20 1.128787 1 Kr dxz 23888 22 0.197496 1 Kr dyz 23889 23890 Vector 15 Occ=2.000000D+00 E=-1.185787D+00 23891 MO Center= -2.1D-15, -2.0D-15, -2.5D-15, r^2= 8.4D-01 23892 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23893 ----- ------------ --------------- ----- ------------ --------------- 23894 4 0.649681 1 Kr s 3 0.470133 1 Kr s 23895 5 -0.434478 1 Kr s 2 0.165363 1 Kr s 23896 23897 Vector 16 Occ=2.000000D+00 E=-5.565825D-01 23898 MO Center= 2.4D-16, -1.5D-15, 5.0D-15, r^2= 1.2D+00 23899 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23900 ----- ------------ --------------- ----- ------------ --------------- 23901 14 0.845400 1 Kr pz 11 0.388272 1 Kr pz 23902 13 -0.282917 1 Kr py 17 0.244479 1 Kr pz 23903 23904 Vector 17 Occ=2.000000D+00 E=-5.565825D-01 23905 MO Center= -2.6D-15, 4.9D-15, 1.8D-15, r^2= 1.2D+00 23906 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23907 ----- ------------ --------------- ----- ------------ --------------- 23908 13 0.765092 1 Kr py 12 -0.368562 1 Kr px 23909 10 0.351389 1 Kr py 14 0.274450 1 Kr pz 23910 16 0.221255 1 Kr py 9 -0.169272 1 Kr px 23911 23912 Vector 18 Occ=2.000000D+00 E=-5.565825D-01 23913 MO Center= 8.4D-15, 4.3D-15, 1.2D-15, r^2= 1.2D+00 23914 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23915 ----- ------------ --------------- ----- ------------ --------------- 23916 12 0.811730 1 Kr px 9 0.372808 1 Kr px 23917 13 0.362103 1 Kr py 15 0.234742 1 Kr px 23918 10 0.166305 1 Kr py 23919 23920 Vector 19 Occ=0.000000D+00 E= 4.228154D-01 23921 MO Center= -1.3D-13, -4.4D-13, -1.3D-13, r^2= 3.6D+00 23922 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23923 ----- ------------ --------------- ----- ------------ --------------- 23924 16 1.181503 1 Kr py 13 -1.018606 1 Kr py 23925 15 0.340869 1 Kr px 17 0.332580 1 Kr pz 23926 10 -0.330636 1 Kr py 12 -0.293872 1 Kr px 23927 14 -0.286727 1 Kr pz 23928 23929 Vector 20 Occ=0.000000D+00 E= 4.228154D-01 23930 MO Center= -5.2D-14, 9.5D-14, -2.8D-13, r^2= 3.6D+00 23931 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23932 ----- ------------ --------------- ----- ------------ --------------- 23933 17 1.189213 1 Kr pz 14 -1.025253 1 Kr pz 23934 16 -0.398883 1 Kr py 13 0.343888 1 Kr py 23935 11 -0.332794 1 Kr pz 15 0.222293 1 Kr px 23936 12 -0.191645 1 Kr px 23937 23938 Vector 21 Occ=0.000000D+00 E= 4.228154D-01 23939 MO Center= -1.7D-13, 3.6D-14, 4.4D-14, r^2= 3.6D+00 23940 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23941 ----- ------------ --------------- ----- ------------ --------------- 23942 15 1.207122 1 Kr px 12 -1.040693 1 Kr px 23943 9 -0.337805 1 Kr px 17 -0.312909 1 Kr pz 23944 14 0.269768 1 Kr pz 16 -0.260179 1 Kr py 23945 13 0.224308 1 Kr py 23946 23947 Vector 22 Occ=0.000000D+00 E= 4.308596D-01 23948 MO Center= 3.4D-13, 3.1D-13, 3.6D-13, r^2= 2.8D+00 23949 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23950 ----- ------------ --------------- ----- ------------ --------------- 23951 5 3.639418 1 Kr s 4 1.893523 1 Kr s 23952 24 -0.755797 1 Kr dxx 27 -0.755797 1 Kr dyy 23953 29 -0.755797 1 Kr dzz 3 -0.328124 1 Kr s 23954 2 0.187794 1 Kr s 23955 23956 Vector 23 Occ=0.000000D+00 E= 6.700754D-01 23957 MO Center= 6.4D-17, -6.5D-16, -3.3D-17, r^2= 1.2D+00 23958 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23959 ----- ------------ --------------- ----- ------------ --------------- 23960 25 1.518684 1 Kr dxy 24 -0.449722 1 Kr dxx 23961 29 0.440674 1 Kr dzz 19 -0.329893 1 Kr dxy 23962 23963 Vector 24 Occ=0.000000D+00 E= 6.700754D-01 23964 MO Center= 5.2D-17, -2.4D-16, 1.7D-16, r^2= 1.2D+00 23965 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23966 ----- ------------ --------------- ----- ------------ --------------- 23967 24 0.899106 1 Kr dxx 27 -0.701095 1 Kr dyy 23968 25 0.659144 1 Kr dxy 29 -0.198012 1 Kr dzz 23969 18 -0.195307 1 Kr dxx 21 0.152294 1 Kr dyy 23970 23971 Vector 25 Occ=0.000000D+00 E= 6.700754D-01 23972 MO Center= -2.4D-16, -6.0D-16, -4.4D-16, r^2= 1.2D+00 23973 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23974 ----- ------------ --------------- ----- ------------ --------------- 23975 29 0.897292 1 Kr dzz 27 -0.738920 1 Kr dyy 23976 25 -0.602169 1 Kr dxy 23 -0.194912 1 Kr dzz 23977 21 0.160510 1 Kr dyy 24 -0.158372 1 Kr dxx 23978 23979 Vector 26 Occ=0.000000D+00 E= 6.700754D-01 23980 MO Center= 5.1D-17, -2.2D-16, -5.5D-16, r^2= 1.2D+00 23981 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23982 ----- ------------ --------------- ----- ------------ --------------- 23983 28 1.668574 1 Kr dyz 26 -0.569417 1 Kr dxz 23984 22 -0.362453 1 Kr dyz 23985 23986 Vector 27 Occ=0.000000D+00 E= 6.700754D-01 23987 MO Center= -6.6D-16, -2.0D-16, -3.3D-16, r^2= 1.2D+00 23988 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23989 ----- ------------ --------------- ----- ------------ --------------- 23990 26 1.665304 1 Kr dxz 28 0.573366 1 Kr dyz 23991 20 -0.361742 1 Kr dxz 23992 23993 Vector 28 Occ=0.000000D+00 E= 2.061489D+00 23994 MO Center= -2.3D-16, -2.8D-16, -2.6D-16, r^2= 1.7D+00 23995 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23996 ----- ------------ --------------- ----- ------------ --------------- 23997 5 3.951007 1 Kr s 24 -1.955114 1 Kr dxx 23998 27 -1.955114 1 Kr dyy 29 -1.955114 1 Kr dzz 23999 3 -0.930028 1 Kr s 4 -0.573793 1 Kr s 24000 2 -0.165157 1 Kr s 24001 24002 ----------------------- 24003 Performance information 24004 ----------------------- 24005 24006 Timer overhead = 3.00D-07 seconds/call 24007 24008 Nr. of calls CPU time (s) Wall time (s) GFlops 24009 --------------- ------------------- ------------------------------ ------------------- 24010Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 24011dft: 1-e 4 4 4 0.0 0.0 0.0 1.98E-4 1.99E-4 2.00E-4 5.00E-5 0.0 0.0 0.0 24012dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 24013dft: xc 4 4 4 0.55 0.55 0.55 0.56 0.56 0.56 0.14 0.0 0.0 0.0 24014dft:xcrho 36 40 44 7.50E-2 7.92E-2 8.20E-2 7.61E-2 7.80E-2 8.12E-2 1.85E-3 0.0 0.0 0.0 24015dft:tabcd 36 40 44 4.80E-2 4.95E-2 5.10E-2 4.81E-2 4.92E-2 5.08E-2 1.15E-3 0.0 0.0 0.0 24016dft:ebf 36 40 44 2.70E-2 2.82E-2 2.90E-2 2.77E-2 2.94E-2 3.10E-2 7.06E-4 0.0 0.0 0.0 24017dft:excf 36 40 44 1.50E-2 1.60E-2 1.70E-2 1.48E-2 1.56E-2 1.65E-2 3.75E-4 0.0 0.0 0.0 24018dft:diag 5 5 5 1.00E-3 1.75E-3 2.00E-3 6.91E-4 6.92E-4 6.93E-4 1.39E-4 0.0 0.0 0.0 24019dft:vcoul 4 4 4 0.0 0.0 0.0 2.98E-5 3.11E-5 3.29E-5 8.23E-6 0.0 0.0 0.0 24020dft:bld12 4 4 4 1.00E-3 1.75E-3 2.00E-3 5.19E-4 5.20E-4 5.21E-4 1.30E-4 0.0 0.0 0.0 24021dft:diis 4 4 4 1.00E-3 1.75E-3 2.00E-3 1.71E-3 1.71E-3 1.72E-3 4.29E-4 0.0 0.0 0.0 24022dft:fockb 4 4 4 0.55 0.55 0.55 0.56 0.56 0.56 0.14 0.0 0.0 0.0 24023dft:dgemm 33 33 33 1.00E-3 1.75E-3 2.00E-3 1.30E-3 1.34E-3 1.35E-3 4.10E-5 0.0 0.0 0.0 24024dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 4.47E-3 4.47E-3 4.47E-3 4.47E-3 0.0 0.0 0.0 24025dft:scf 1 1 1 0.68 0.69 0.69 0.70 0.70 0.70 0.70 0.0 0.0 0.0 24026dft:total 1 1 1 0.70 0.71 0.71 0.72 0.72 0.72 0.72 0.0 0.0 0.0 24027 24028 The average no. of pstat calls per process was 2.26D+02 24029 with a timing overhead of 6.78D-05s 24030 24031 24032 Task times cpu: 0.7s wall: 0.7s 24033 24034 24035 NWChem Input Module 24036 ------------------- 24037 24038 24039 24040 NWChem DFT Module 24041 ----------------- 24042 24043 24044 24045 24046 Summary of "ao basis" -> "ao basis" (cartesian) 24047 ------------------------------------------------------------------------------ 24048 Tag Description Shells Functions and Types 24049 ---------------- ------------------------------ ------ --------------------- 24050 Kr user specified 11 29 5s4p2d 24051 24052 24053 Caching 1-el integrals 24054 24055 General Information 24056 ------------------- 24057 SCF calculation type: DFT 24058 Wavefunction type: closed shell. 24059 No. of atoms : 1 24060 No. of electrons : 36 24061 Alpha electrons : 18 24062 Beta electrons : 18 24063 Charge : 0 24064 Spin multiplicity: 1 24065 Use of symmetry is: off; symmetry adaption is: off 24066 Maximum number of iterations: 30 24067 AO basis - number of functions: 29 24068 number of shells: 11 24069 Convergence on energy requested: 1.00D-06 24070 Convergence on density requested: 1.00D-05 24071 Convergence on gradient requested: 5.00D-04 24072 24073 XC Information 24074 -------------- 24075 Slater Exchange Functional 1.000 local 24076 VWN V Correlation Functional 1.000 local 24077 24078 Grid Information 24079 ---------------- 24080 Grid used for XC integration: medium 24081 Radial quadrature: Mura-Knowles 24082 Angular quadrature: Lebedev. 24083 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 24084 --- ---------- --------- --------- --------- 24085 Kr 1.15 112 5.0 590 24086 Grid pruning is: on 24087 Number of quadrature shells: 112 24088 Spatial weights used: Erf1 24089 24090 Convergence Information 24091 ----------------------- 24092 Convergence aids based upon iterative change in 24093 total energy or number of iterations. 24094 Levelshifting, if invoked, occurs when the 24095 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 24096 DIIS, if invoked, will attempt to extrapolate 24097 using up to (NFOCK): 10 stored Fock matrices. 24098 24099 Damping( 0%) Levelshifting(0.5) DIIS 24100 --------------- ------------------- --------------- 24101 dE on: start ASAP start 24102 dE off: 2 iters 30 iters 30 iters 24103 24104 24105 Screening Tolerance Information 24106 ------------------------------- 24107 Density screening/tol_rho: 1.00D-10 24108 AO Gaussian exp screening on grid/accAOfunc: 14 24109 CD Gaussian exp screening on grid/accCDfunc: 20 24110 XC Gaussian exp screening on grid/accXCfunc: 20 24111 Schwarz screening/accCoul: 1.00D-08 24112 24113 ================================== 24114 === Current Density Functional === 24115 ================================== 24116 24117 1.00000000 Hartree-Fock Exchange 24118 1.00000000 VS98 Correlation (T van Voorhis, GE Scuseria, J.Chem.Phys. 109, 400 (1998) doi:10.1063/1.3005348) 24119 24120 Superposition of Atomic Density Guess 24121 ------------------------------------- 24122 24123 Sum of atomic energies: -2751.43658543 24124 24125 Non-variational initial energy 24126 ------------------------------ 24127 24128 Total energy = -2751.436585 24129 1-e energy = -3827.731820 24130 2-e energy = 1076.295235 24131 HOMO = -0.525439 24132 LUMO = 0.441898 24133 24134 Time after variat. SCF: 47.5 24135 Time prior to 1st pass: 47.5 24136 24137 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 24138 Record size in doubles = 12289 No. of grid_pts per rec = 3070 24139 Max. records in memory = 7 Max. recs in file = 253312716 24140 24141 24142 Memory utilization after 1st SCF pass: 24143 Heap Space remaining (MW): 13.02 13016800 24144 Stack Space remaining (MW): 13.11 13106953 24145 24146 convergence iter energy DeltaE RMS-Dens Diis-err time 24147 ---------------- ----- ----------------- --------- --------- --------- ------ 24148 d= 0,ls=0.0,diis 1 -2753.3900293575 -2.75D+03 3.39D-03 4.90D-02 47.6 24149 d= 0,ls=0.0,diis 2 -2753.3905918936 -5.63D-04 4.65D-04 8.83D-05 47.7 24150 d= 0,ls=0.0,diis 3 -2753.3905981349 -6.24D-06 6.93D-05 2.06D-06 47.9 24151 d= 0,ls=0.0,diis 4 -2753.3905983477 -2.13D-07 1.06D-05 7.24D-08 48.0 24152 d= 0,ls=0.0,diis 5 -2753.3905983536 -5.93D-09 6.90D-07 1.77D-10 48.2 24153 24154 24155 Total DFT energy = -2753.390598353644 24156 One electron energy = -3828.142487731892 24157 Coulomb energy = 1170.334750563898 24158 Exchange-Corr. energy = -95.582861185649 24159 Nuclear repulsion energy = 0.000000000000 24160 24161 Numeric. integr. density = 35.999999986931 24162 24163 Total iterative time = 0.7s 24164 24165 24166 24167 DFT Final Molecular Orbital Analysis 24168 ------------------------------------ 24169 24170 Vector 8 Occ=2.000000D+00 E=-8.418392D+00 24171 MO Center= 8.3D-15, 1.1D-14, 1.9D-15, r^2= 9.7D-02 24172 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24173 ----- ------------ --------------- ----- ------------ --------------- 24174 11 -0.756617 1 Kr pz 10 0.731972 1 Kr py 24175 8 0.312117 1 Kr pz 7 -0.301951 1 Kr py 24176 9 0.300514 1 Kr px 24177 24178 Vector 9 Occ=2.000000D+00 E=-8.418392D+00 24179 MO Center= 3.3D-14, 2.8D-14, 3.8D-14, r^2= 9.7D-02 24180 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24181 ----- ------------ --------------- ----- ------------ --------------- 24182 11 0.740320 1 Kr pz 9 0.626365 1 Kr px 24183 10 0.508090 1 Kr py 8 -0.305394 1 Kr pz 24184 6 -0.258386 1 Kr px 7 -0.209596 1 Kr py 24185 24186 Vector 10 Occ=2.000000D+00 E=-3.882243D+00 24187 MO Center= 1.1D-15, -8.4D-15, -3.2D-15, r^2= 1.1D-01 24188 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24189 ----- ------------ --------------- ----- ------------ --------------- 24190 21 0.930896 1 Kr dyy 23 -0.681317 1 Kr dzz 24191 20 0.370428 1 Kr dxz 18 -0.249578 1 Kr dxx 24192 22 0.169862 1 Kr dyz 24193 24194 Vector 11 Occ=2.000000D+00 E=-3.882243D+00 24195 MO Center= -3.4D-15, 2.1D-15, -1.9D-15, r^2= 1.1D-01 24196 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24197 ----- ------------ --------------- ----- ------------ --------------- 24198 18 0.773218 1 Kr dxx 22 0.680940 1 Kr dyz 24199 23 -0.573225 1 Kr dzz 20 -0.566200 1 Kr dxz 24200 19 -0.504911 1 Kr dxy 21 -0.199993 1 Kr dyy 24201 24202 Vector 12 Occ=2.000000D+00 E=-3.882243D+00 24203 MO Center= -1.1D-14, -3.1D-15, -8.4D-15, r^2= 1.1D-01 24204 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24205 ----- ------------ --------------- ----- ------------ --------------- 24206 20 1.538631 1 Kr dxz 22 0.485278 1 Kr dyz 24207 18 0.307154 1 Kr dxx 21 -0.277720 1 Kr dyy 24208 19 0.156648 1 Kr dxy 24209 24210 Vector 13 Occ=2.000000D+00 E=-3.882243D+00 24211 MO Center= -2.6D-15, -9.4D-15, -6.6D-15, r^2= 1.1D-01 24212 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24213 ----- ------------ --------------- ----- ------------ --------------- 24214 22 1.256120 1 Kr dyz 19 -0.721112 1 Kr dxy 24215 18 -0.485129 1 Kr dxx 23 0.441866 1 Kr dzz 24216 24217 Vector 14 Occ=2.000000D+00 E=-3.882243D+00 24218 MO Center= -8.3D-15, -5.1D-15, -3.9D-15, r^2= 1.1D-01 24219 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24220 ----- ------------ --------------- ----- ------------ --------------- 24221 19 1.467205 1 Kr dxy 22 0.816231 1 Kr dyz 24222 20 -0.370931 1 Kr dxz 24223 24224 Vector 15 Occ=2.000000D+00 E=-1.178079D+00 24225 MO Center= -2.2D-13, -2.2D-13, -2.2D-13, r^2= 8.4D-01 24226 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24227 ----- ------------ --------------- ----- ------------ --------------- 24228 4 0.642243 1 Kr s 3 0.467379 1 Kr s 24229 5 -0.430198 1 Kr s 2 0.162657 1 Kr s 24230 24231 Vector 16 Occ=2.000000D+00 E=-5.550120D-01 24232 MO Center= 9.7D-14, -8.5D-14, 4.9D-14, r^2= 1.2D+00 24233 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24234 ----- ------------ --------------- ----- ------------ --------------- 24235 13 -0.607083 1 Kr py 12 0.578572 1 Kr px 24236 10 -0.278613 1 Kr py 14 0.270114 1 Kr pz 24237 9 0.265528 1 Kr px 16 -0.186917 1 Kr py 24238 15 0.178139 1 Kr px 24239 24240 Vector 17 Occ=2.000000D+00 E=-5.550120D-01 24241 MO Center= 4.2D-13, 5.9D-13, 4.3D-13, r^2= 1.2D+00 24242 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24243 ----- ------------ --------------- ----- ------------ --------------- 24244 13 0.618175 1 Kr py 14 0.448549 1 Kr pz 24245 12 0.439227 1 Kr px 10 0.283704 1 Kr py 24246 11 0.205856 1 Kr pz 9 0.201578 1 Kr px 24247 16 0.190332 1 Kr py 24248 24249 Vector 18 Occ=2.000000D+00 E=-5.550120D-01 24250 MO Center= -9.8D-15, -9.4D-16, 2.9D-14, r^2= 1.2D+00 24251 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24252 ----- ------------ --------------- ----- ------------ --------------- 24253 14 0.708589 1 Kr pz 12 -0.498589 1 Kr px 24254 11 0.325198 1 Kr pz 9 -0.228821 1 Kr px 24255 17 0.218170 1 Kr pz 13 -0.159896 1 Kr py 24256 15 -0.153512 1 Kr px 24257 24258 Vector 19 Occ=0.000000D+00 E= 3.934129D-01 24259 MO Center= -5.0D-12, 2.0D-12, 2.0D-12, r^2= 3.6D+00 24260 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24261 ----- ------------ --------------- ----- ------------ --------------- 24262 15 1.105460 1 Kr px 12 -0.963073 1 Kr px 24263 16 -0.445296 1 Kr py 17 -0.442077 1 Kr pz 24264 13 0.387941 1 Kr py 14 0.385137 1 Kr pz 24265 9 -0.312536 1 Kr px 24266 24267 Vector 20 Occ=0.000000D+00 E= 3.934129D-01 24268 MO Center= -2.7D-12, -1.5D-11, 8.3D-12, r^2= 3.6D+00 24269 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24270 ----- ------------ --------------- ----- ------------ --------------- 24271 16 1.095885 1 Kr py 13 -0.954732 1 Kr py 24272 17 -0.613464 1 Kr pz 14 0.534448 1 Kr pz 24273 10 -0.309829 1 Kr py 15 0.196113 1 Kr px 24274 11 0.173439 1 Kr pz 12 -0.170853 1 Kr px 24275 24276 Vector 21 Occ=0.000000D+00 E= 3.934129D-01 24277 MO Center= -2.5D-11, -1.9D-11, -4.3D-11, r^2= 3.6D+00 24278 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24279 ----- ------------ --------------- ----- ------------ --------------- 24280 17 1.021759 1 Kr pz 14 -0.890154 1 Kr pz 24281 15 0.596038 1 Kr px 12 -0.519266 1 Kr px 24282 16 0.465306 1 Kr py 13 -0.405373 1 Kr py 24283 11 -0.288872 1 Kr pz 9 -0.168512 1 Kr px 24284 24285 Vector 22 Occ=0.000000D+00 E= 4.031821D-01 24286 MO Center= 3.2D-11, 3.2D-11, 3.2D-11, r^2= 2.8D+00 24287 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24288 ----- ------------ --------------- ----- ------------ --------------- 24289 5 3.725342 1 Kr s 4 1.880691 1 Kr s 24290 24 -0.799348 1 Kr dxx 27 -0.799348 1 Kr dyy 24291 29 -0.799348 1 Kr dzz 3 -0.343178 1 Kr s 24292 2 0.183208 1 Kr s 24293 24294 Vector 23 Occ=0.000000D+00 E= 6.686797D-01 24295 MO Center= 1.6D-15, -9.0D-16, -4.4D-15, r^2= 1.2D+00 24296 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24297 ----- ------------ --------------- ----- ------------ --------------- 24298 28 0.977467 1 Kr dyz 29 -0.732510 1 Kr dzz 24299 25 -0.704649 1 Kr dxy 27 0.448905 1 Kr dyy 24300 24 0.283605 1 Kr dxx 22 -0.211831 1 Kr dyz 24301 26 -0.167140 1 Kr dxz 23 0.158745 1 Kr dzz 24302 19 0.152707 1 Kr dxy 24303 24304 Vector 24 Occ=0.000000D+00 E= 6.686797D-01 24305 MO Center= -1.6D-15, -1.6D-15, -6.0D-17, r^2= 1.2D+00 24306 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24307 ----- ------------ --------------- ----- ------------ --------------- 24308 26 1.425660 1 Kr dxz 27 0.517610 1 Kr dyy 24309 24 -0.491713 1 Kr dxx 20 -0.308961 1 Kr dxz 24310 25 -0.211550 1 Kr dxy 24311 24312 Vector 25 Occ=0.000000D+00 E= 6.686797D-01 24313 MO Center= -2.7D-15, -5.9D-15, -7.8D-15, r^2= 1.2D+00 24314 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24315 ----- ------------ --------------- ----- ------------ --------------- 24316 28 1.441983 1 Kr dyz 25 0.654775 1 Kr dxy 24317 29 0.394658 1 Kr dzz 26 0.352052 1 Kr dxz 24318 22 -0.312498 1 Kr dyz 27 -0.263839 1 Kr dyy 24319 24320 Vector 26 Occ=0.000000D+00 E= 6.686797D-01 24321 MO Center= -6.9D-15, -4.1D-15, -7.2D-16, r^2= 1.2D+00 24322 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24323 ----- ------------ --------------- ----- ------------ --------------- 24324 25 1.239218 1 Kr dxy 27 0.653438 1 Kr dyy 24325 26 -0.541955 1 Kr dxz 24 -0.336654 1 Kr dxx 24326 29 -0.316783 1 Kr dzz 19 -0.268556 1 Kr dxy 24327 24328 Vector 27 Occ=0.000000D+00 E= 6.686797D-01 24329 MO Center= -7.4D-15, -4.8D-15, -5.3D-15, r^2= 1.2D+00 24330 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24331 ----- ------------ --------------- ----- ------------ --------------- 24332 26 0.799280 1 Kr dxz 25 0.781839 1 Kr dxy 24333 24 0.765715 1 Kr dxx 29 -0.495614 1 Kr dzz 24334 27 -0.270101 1 Kr dyy 28 -0.238773 1 Kr dyz 24335 20 -0.173215 1 Kr dxz 19 -0.169436 1 Kr dxy 24336 18 -0.165941 1 Kr dxx 24337 24338 Vector 28 Occ=0.000000D+00 E= 2.047357D+00 24339 MO Center= -1.3D-14, -1.3D-14, -1.3D-14, r^2= 1.6D+00 24340 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24341 ----- ------------ --------------- ----- ------------ --------------- 24342 5 3.872634 1 Kr s 24 -1.938779 1 Kr dxx 24343 27 -1.938779 1 Kr dyy 29 -1.938779 1 Kr dzz 24344 3 -0.915084 1 Kr s 4 -0.619359 1 Kr s 24345 2 -0.169763 1 Kr s 24346 24347 ----------------------- 24348 Performance information 24349 ----------------------- 24350 24351 Timer overhead = 1.00D-07 seconds/call 24352 24353 Nr. of calls CPU time (s) Wall time (s) GFlops 24354 --------------- ------------------- ------------------------------ ------------------- 24355Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 24356dft: 1-e 5 5 5 0.0 0.0 0.0 2.45E-4 2.47E-4 2.48E-4 4.95E-5 0.0 0.0 0.0 24357dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 24358dft: xc 5 5 5 0.69 0.69 0.69 0.70 0.70 0.70 0.14 0.0 0.0 0.0 24359dft:xcrho 40 50 60 9.40E-2 9.60E-2 9.90E-2 9.51E-2 9.68E-2 9.85E-2 1.64E-3 0.0 0.0 0.0 24360dft:tabcd 40 50 60 5.40E-2 5.90E-2 6.20E-2 6.05E-2 6.21E-2 6.44E-2 1.07E-3 0.0 0.0 0.0 24361dft:ebf 40 50 60 3.50E-2 3.72E-2 3.90E-2 3.45E-2 3.68E-2 3.93E-2 6.54E-4 0.0 0.0 0.0 24362dft:excf 40 50 60 2.10E-2 2.57E-2 2.80E-2 2.25E-2 2.39E-2 2.49E-2 4.15E-4 0.0 0.0 0.0 24363dft:diag 6 6 6 9.99E-4 9.99E-4 1.00E-3 8.14E-4 8.15E-4 8.16E-4 1.36E-4 0.0 0.0 0.0 24364dft:vcoul 5 5 5 0.0 7.50E-4 1.00E-3 4.29E-5 4.64E-5 4.98E-5 9.97E-6 0.0 0.0 0.0 24365dft:bld12 5 5 5 9.99E-4 1.00E-3 1.00E-3 6.38E-4 6.39E-4 6.40E-4 1.28E-4 0.0 0.0 0.0 24366dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 2.13E-3 2.13E-3 2.13E-3 4.26E-4 0.0 0.0 0.0 24367dft:fockb 5 5 5 0.69 0.69 0.69 0.70 0.70 0.70 0.14 0.0 0.0 0.0 24368dft:dgemm 41 41 41 1.00E-3 1.75E-3 2.00E-3 1.60E-3 1.65E-3 1.67E-3 4.07E-5 0.0 0.0 0.0 24369dft:scfen 1 1 1 2.00E-3 3.50E-3 4.00E-3 4.73E-3 4.73E-3 4.73E-3 4.73E-3 0.0 0.0 0.0 24370dft:scf 1 1 1 0.83 0.83 0.84 0.84 0.84 0.84 0.84 0.0 0.0 0.0 24371dft:total 1 1 1 0.84 0.85 0.86 0.86 0.86 0.86 0.86 0.0 0.0 0.0 24372 24373 The average no. of pstat calls per process was 2.81D+02 24374 with a timing overhead of 2.81D-05s 24375 24376 24377 Task times cpu: 0.9s wall: 0.9s 24378 24379 24380 NWChem Input Module 24381 ------------------- 24382 24383 24384 24385 NWChem DFT Module 24386 ----------------- 24387 24388 24389 24390 24391 Summary of "ao basis" -> "ao basis" (cartesian) 24392 ------------------------------------------------------------------------------ 24393 Tag Description Shells Functions and Types 24394 ---------------- ------------------------------ ------ --------------------- 24395 Kr user specified 11 29 5s4p2d 24396 24397 24398 Caching 1-el integrals 24399 24400 General Information 24401 ------------------- 24402 SCF calculation type: DFT 24403 Wavefunction type: closed shell. 24404 No. of atoms : 1 24405 No. of electrons : 36 24406 Alpha electrons : 18 24407 Beta electrons : 18 24408 Charge : 0 24409 Spin multiplicity: 1 24410 Use of symmetry is: off; symmetry adaption is: off 24411 Maximum number of iterations: 30 24412 AO basis - number of functions: 29 24413 number of shells: 11 24414 Convergence on energy requested: 1.00D-06 24415 Convergence on density requested: 1.00D-05 24416 Convergence on gradient requested: 5.00D-04 24417 24418 XC Information 24419 -------------- 24420 Slater Exchange Functional 1.000 local 24421 VWN V Correlation Functional 1.000 local 24422 24423 Grid Information 24424 ---------------- 24425 Grid used for XC integration: medium 24426 Radial quadrature: Mura-Knowles 24427 Angular quadrature: Lebedev. 24428 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 24429 --- ---------- --------- --------- --------- 24430 Kr 1.15 112 5.0 590 24431 Grid pruning is: on 24432 Number of quadrature shells: 112 24433 Spatial weights used: Erf1 24434 24435 Convergence Information 24436 ----------------------- 24437 Convergence aids based upon iterative change in 24438 total energy or number of iterations. 24439 Levelshifting, if invoked, occurs when the 24440 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 24441 DIIS, if invoked, will attempt to extrapolate 24442 using up to (NFOCK): 10 stored Fock matrices. 24443 24444 Damping( 0%) Levelshifting(0.5) DIIS 24445 --------------- ------------------- --------------- 24446 dE on: start ASAP start 24447 dE off: 2 iters 30 iters 30 iters 24448 24449 24450 Screening Tolerance Information 24451 ------------------------------- 24452 Density screening/tol_rho: 1.00D-10 24453 AO Gaussian exp screening on grid/accAOfunc: 14 24454 CD Gaussian exp screening on grid/accCDfunc: 20 24455 XC Gaussian exp screening on grid/accXCfunc: 20 24456 Schwarz screening/accCoul: 1.00D-08 24457 24458 ================================== 24459 === Current Density Functional === 24460 ================================== 24461 24462 0.20000000 Hartree-Fock Exchange 24463 1.00000000 ACM (AD Becke, J.Chem.Phys. 98, 5648 (1993) doi:10.1063/1.464913) 24464 24465 Superposition of Atomic Density Guess 24466 ------------------------------------- 24467 24468 Sum of atomic energies: -2751.43658543 24469 24470 Non-variational initial energy 24471 ------------------------------ 24472 24473 Total energy = -2751.436585 24474 1-e energy = -3827.731820 24475 2-e energy = 1076.295235 24476 HOMO = -0.525439 24477 LUMO = 0.441898 24478 24479 Time after variat. SCF: 48.3 24480 Time prior to 1st pass: 48.3 24481 24482 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 24483 Record size in doubles = 12289 No. of grid_pts per rec = 3070 24484 Max. records in memory = 7 Max. recs in file = 253312716 24485 24486 24487 Memory utilization after 1st SCF pass: 24488 Heap Space remaining (MW): 13.02 13016800 24489 Stack Space remaining (MW): 13.11 13106953 24490 24491 convergence iter energy DeltaE RMS-Dens Diis-err time 24492 ---------------- ----- ----------------- --------- --------- --------- ------ 24493 d= 0,ls=0.0,diis 1 -2753.2714873721 -2.75D+03 7.35D-03 5.25D-01 48.4 24494 d= 0,ls=0.0,diis 2 -2753.2751378932 -3.65D-03 2.01D-03 5.91D-04 48.6 24495 d= 0,ls=0.0,diis 3 -2753.2752147485 -7.69D-05 7.00D-04 2.15D-04 48.7 24496 d= 0,ls=0.0,diis 4 -2753.2752458882 -3.11D-05 2.31D-05 8.30D-07 48.8 24497 d= 0,ls=0.0,diis 5 -2753.2752459314 -4.32D-08 1.21D-06 9.37D-10 49.0 24498 24499 24500 Total DFT energy = -2753.275245931389 24501 One electron energy = -3827.924605191890 24502 Coulomb energy = 1170.069423896610 24503 Exchange-Corr. energy = -95.420064636108 24504 Nuclear repulsion energy = 0.000000000000 24505 24506 Numeric. integr. density = 35.999999987530 24507 24508 Total iterative time = 0.7s 24509 24510 24511 24512 DFT Final Molecular Orbital Analysis 24513 ------------------------------------ 24514 24515 Vector 8 Occ=2.000000D+00 E=-7.399568D+00 24516 MO Center= 1.1D-16, -1.3D-16, -3.6D-16, r^2= 9.7D-02 24517 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24518 ----- ------------ --------------- ----- ------------ --------------- 24519 11 1.001420 1 Kr pz 8 -0.413089 1 Kr pz 24520 10 0.335236 1 Kr py 9 0.273014 1 Kr px 24521 24522 Vector 9 Occ=2.000000D+00 E=-7.399568D+00 24523 MO Center= -3.9D-17, 8.0D-17, 1.2D-16, r^2= 9.7D-02 24524 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24525 ----- ------------ --------------- ----- ------------ --------------- 24526 9 0.832827 1 Kr px 10 -0.704332 1 Kr py 24527 6 -0.343544 1 Kr px 7 0.290539 1 Kr py 24528 24529 Vector 10 Occ=2.000000D+00 E=-3.257584D+00 24530 MO Center= -2.7D-16, -3.8D-17, 1.3D-17, r^2= 1.1D-01 24531 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24532 ----- ------------ --------------- ----- ------------ --------------- 24533 19 1.376597 1 Kr dxy 20 -1.012415 1 Kr dxz 24534 22 0.204697 1 Kr dyz 24535 24536 Vector 11 Occ=2.000000D+00 E=-3.257584D+00 24537 MO Center= 1.1D-17, 4.7D-17, -4.4D-17, r^2= 1.1D-01 24538 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24539 ----- ------------ --------------- ----- ------------ --------------- 24540 22 1.569974 1 Kr dyz 19 -0.539060 1 Kr dxy 24541 20 -0.420032 1 Kr dxz 24542 24543 Vector 12 Occ=2.000000D+00 E=-3.257584D+00 24544 MO Center= 2.7D-17, -6.7D-17, -1.0D-16, r^2= 1.1D-01 24545 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24546 ----- ------------ --------------- ----- ------------ --------------- 24547 20 1.324476 1 Kr dxz 19 0.873194 1 Kr dxy 24548 22 0.662576 1 Kr dyz 24549 24550 Vector 13 Occ=2.000000D+00 E=-3.257584D+00 24551 MO Center= 2.8D-16, -2.6D-17, 2.1D-16, r^2= 1.1D-01 24552 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24553 ----- ------------ --------------- ----- ------------ --------------- 24554 18 0.950161 1 Kr dxx 23 -0.707855 1 Kr dzz 24555 21 -0.242305 1 Kr dyy 24556 24557 Vector 14 Occ=2.000000D+00 E=-3.257584D+00 24558 MO Center= -4.5D-17, 1.0D-16, -8.2D-17, r^2= 1.1D-01 24559 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24560 ----- ------------ --------------- ----- ------------ --------------- 24561 21 0.963098 1 Kr dyy 23 -0.692627 1 Kr dzz 24562 18 -0.270471 1 Kr dxx 24563 24564 Vector 15 Occ=2.000000D+00 E=-8.939638D-01 24565 MO Center= 1.8D-15, 1.1D-15, 5.6D-16, r^2= 8.3D-01 24566 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24567 ----- ------------ --------------- ----- ------------ --------------- 24568 4 0.671858 1 Kr s 3 0.480463 1 Kr s 24569 5 -0.444155 1 Kr s 2 0.172702 1 Kr s 24570 24571 Vector 16 Occ=2.000000D+00 E=-3.870797D-01 24572 MO Center= -4.4D-16, -3.5D-16, -4.0D-16, r^2= 1.2D+00 24573 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24574 ----- ------------ --------------- ----- ------------ --------------- 24575 14 0.645819 1 Kr pz 12 0.560822 1 Kr px 24576 11 0.300616 1 Kr pz 9 0.261052 1 Kr px 24577 13 0.232945 1 Kr py 17 0.193083 1 Kr pz 24578 15 0.167671 1 Kr px 24579 24580 Vector 17 Occ=2.000000D+00 E=-3.870797D-01 24581 MO Center= 8.4D-17, 4.8D-16, -1.9D-16, r^2= 1.2D+00 24582 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24583 ----- ------------ --------------- ----- ------------ --------------- 24584 13 -0.613228 1 Kr py 12 0.576122 1 Kr px 24585 10 -0.285446 1 Kr py 14 -0.279109 1 Kr pz 24586 9 0.268174 1 Kr px 16 -0.183339 1 Kr py 24587 15 0.172245 1 Kr px 24588 24589 Vector 18 Occ=2.000000D+00 E=-3.870797D-01 24590 MO Center= 8.0D-16, 4.7D-16, 8.1D-16, r^2= 1.2D+00 24591 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24592 ----- ------------ --------------- ----- ------------ --------------- 24593 13 0.596284 1 Kr py 14 -0.539336 1 Kr pz 24594 12 0.373401 1 Kr px 10 0.277559 1 Kr py 24595 11 -0.251051 1 Kr pz 16 0.178273 1 Kr py 24596 9 0.173811 1 Kr px 17 -0.161247 1 Kr pz 24597 24598 Vector 19 Occ=0.000000D+00 E= 3.000602D-01 24599 MO Center= 2.3D-13, 2.1D-13, 6.9D-13, r^2= 3.6D+00 24600 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24601 ----- ------------ --------------- ----- ------------ --------------- 24602 17 1.161142 1 Kr pz 14 -1.006621 1 Kr pz 24603 15 0.380444 1 Kr px 16 0.355180 1 Kr py 24604 11 -0.330503 1 Kr pz 12 -0.329815 1 Kr px 24605 13 -0.307914 1 Kr py 24606 24607 Vector 20 Occ=0.000000D+00 E= 3.000602D-01 24608 MO Center= 3.1D-13, -1.7D-13, -5.0D-14, r^2= 3.6D+00 24609 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24610 ----- ------------ --------------- ----- ------------ --------------- 24611 15 1.108647 1 Kr px 12 -0.961112 1 Kr px 24612 16 -0.597929 1 Kr py 13 0.518358 1 Kr py 24613 9 -0.315561 1 Kr px 17 -0.180344 1 Kr pz 24614 10 0.170192 1 Kr py 14 0.156344 1 Kr pz 24615 24616 Vector 21 Occ=0.000000D+00 E= 3.000602D-01 24617 MO Center= -2.8D-14, -6.0D-14, 2.8D-14, r^2= 3.6D+00 24618 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24619 ----- ------------ --------------- ----- ------------ --------------- 24620 16 1.065584 1 Kr py 13 -0.923780 1 Kr py 24621 15 0.495283 1 Kr px 17 -0.488228 1 Kr pz 24622 12 -0.429373 1 Kr px 14 0.423256 1 Kr pz 24623 10 -0.303304 1 Kr py 24624 24625 Vector 22 Occ=0.000000D+00 E= 3.011643D-01 24626 MO Center= -5.1D-13, 1.7D-14, -6.6D-13, r^2= 2.7D+00 24627 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24628 ----- ------------ --------------- ----- ------------ --------------- 24629 5 3.522749 1 Kr s 4 1.905553 1 Kr s 24630 24 -0.696359 1 Kr dxx 27 -0.696359 1 Kr dyy 24631 29 -0.696359 1 Kr dzz 3 -0.306473 1 Kr s 24632 2 0.193904 1 Kr s 24633 24634 Vector 23 Occ=0.000000D+00 E= 4.979780D-01 24635 MO Center= -9.1D-16, 4.5D-16, -1.4D-16, r^2= 1.2D+00 24636 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24637 ----- ------------ --------------- ----- ------------ --------------- 24638 24 0.921215 1 Kr dxx 27 -0.762427 1 Kr dyy 24639 25 -0.430307 1 Kr dxy 18 -0.205517 1 Kr dxx 24640 21 0.170092 1 Kr dyy 29 -0.158789 1 Kr dzz 24641 24642 Vector 24 Occ=0.000000D+00 E= 4.979780D-01 24643 MO Center= -1.8D-15, -1.0D-15, -5.9D-16, r^2= 1.2D+00 24644 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24645 ----- ------------ --------------- ----- ------------ --------------- 24646 25 0.925203 1 Kr dxy 26 -0.820837 1 Kr dxz 24647 29 -0.723493 1 Kr dzz 24 0.411042 1 Kr dxx 24648 27 0.312451 1 Kr dyy 19 -0.206407 1 Kr dxy 24649 20 0.183123 1 Kr dxz 23 0.161407 1 Kr dzz 24650 24651 Vector 25 Occ=0.000000D+00 E= 4.979780D-01 24652 MO Center= -1.3D-16, -1.1D-16, -6.7D-16, r^2= 1.2D+00 24653 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24654 ----- ------------ --------------- ----- ------------ --------------- 24655 26 1.423776 1 Kr dxz 29 -0.576325 1 Kr dzz 24656 27 0.435100 1 Kr dyy 20 -0.317635 1 Kr dxz 24657 24658 Vector 26 Occ=0.000000D+00 E= 4.979780D-01 24659 MO Center= -3.7D-16, 2.7D-16, -2.4D-16, r^2= 1.2D+00 24660 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24661 ----- ------------ --------------- ----- ------------ --------------- 24662 25 1.439400 1 Kr dxy 26 0.621000 1 Kr dxz 24663 27 -0.412803 1 Kr dyy 29 0.396243 1 Kr dzz 24664 19 -0.321120 1 Kr dxy 24665 24666 Vector 27 Occ=0.000000D+00 E= 4.979780D-01 24667 MO Center= 6.1D-17, -8.4D-16, 4.2D-16, r^2= 1.2D+00 24668 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24669 ----- ------------ --------------- ----- ------------ --------------- 24670 28 1.761459 1 Kr dyz 22 -0.392970 1 Kr dyz 24671 24672 Vector 28 Occ=0.000000D+00 E= 1.794633D+00 24673 MO Center= 1.8D-16, 1.2D-16, -1.7D-16, r^2= 1.7D+00 24674 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24675 ----- ------------ --------------- ----- ------------ --------------- 24676 5 4.052231 1 Kr s 24 -1.975999 1 Kr dxx 24677 27 -1.975999 1 Kr dyy 29 -1.975999 1 Kr dzz 24678 3 -0.947682 1 Kr s 4 -0.508682 1 Kr s 24679 2 -0.160144 1 Kr s 24680 24681 ----------------------- 24682 Performance information 24683 ----------------------- 24684 24685 Timer overhead = 1.00D-07 seconds/call 24686 24687 Nr. of calls CPU time (s) Wall time (s) GFlops 24688 --------------- ------------------- ------------------------------ ------------------- 24689Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 24690dft: 1-e 5 5 5 0.0 0.0 0.0 2.47E-4 2.49E-4 2.52E-4 5.04E-5 0.0 0.0 0.0 24691dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 24692dft: xc 5 5 5 0.65 0.65 0.65 0.65 0.65 0.65 0.13 0.0 0.0 0.0 24693dft:xcrho 45 50 55 3.30E-2 4.00E-2 4.30E-2 3.72E-2 4.03E-2 4.39E-2 7.98E-4 0.0 0.0 0.0 24694dft:tabcd 45 50 55 5.40E-2 5.77E-2 6.10E-2 5.44E-2 5.67E-2 5.92E-2 1.08E-3 0.0 0.0 0.0 24695dft:ebf 45 50 55 3.40E-2 3.65E-2 3.80E-2 3.36E-2 3.61E-2 3.81E-2 6.93E-4 0.0 0.0 0.0 24696dft:excf 45 50 55 3.20E-2 3.85E-2 4.10E-2 3.79E-2 4.00E-2 4.23E-2 7.70E-4 0.0 0.0 0.0 24697dft:diag 6 6 6 9.99E-4 1.00E-3 1.00E-3 8.20E-4 8.22E-4 8.23E-4 1.37E-4 0.0 0.0 0.0 24698dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.91E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 24699dft:bld12 5 5 5 0.0 0.0 0.0 6.33E-4 6.34E-4 6.37E-4 1.27E-4 0.0 0.0 0.0 24700dft:diis 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.12E-3 2.12E-3 2.12E-3 4.24E-4 0.0 0.0 0.0 24701dft:fockb 5 5 5 0.65 0.65 0.65 0.65 0.65 0.65 0.13 0.0 0.0 0.0 24702dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 1.61E-3 1.65E-3 1.67E-3 4.06E-5 0.0 0.0 0.0 24703dft:scfen 1 1 1 2.00E-3 3.50E-3 5.00E-3 4.54E-3 4.54E-3 4.54E-3 4.54E-3 0.0 0.0 0.0 24704dft:scf 1 1 1 0.78 0.78 0.79 0.79 0.79 0.79 0.79 0.0 0.0 0.0 24705dft:total 1 1 1 0.80 0.80 0.81 0.81 0.81 0.81 0.81 0.0 0.0 0.0 24706 24707 The average no. of pstat calls per process was 2.81D+02 24708 with a timing overhead of 2.81D-05s 24709 24710 24711 Task times cpu: 0.8s wall: 0.8s 24712 24713 24714 NWChem Input Module 24715 ------------------- 24716 24717 24718 24719 NWChem DFT Module 24720 ----------------- 24721 24722 24723 24724 24725 Summary of "ao basis" -> "ao basis" (cartesian) 24726 ------------------------------------------------------------------------------ 24727 Tag Description Shells Functions and Types 24728 ---------------- ------------------------------ ------ --------------------- 24729 Kr user specified 11 29 5s4p2d 24730 24731 24732 Caching 1-el integrals 24733 24734 General Information 24735 ------------------- 24736 SCF calculation type: DFT 24737 Wavefunction type: closed shell. 24738 No. of atoms : 1 24739 No. of electrons : 36 24740 Alpha electrons : 18 24741 Beta electrons : 18 24742 Charge : 0 24743 Spin multiplicity: 1 24744 Use of symmetry is: off; symmetry adaption is: off 24745 Maximum number of iterations: 30 24746 AO basis - number of functions: 29 24747 number of shells: 11 24748 Convergence on energy requested: 1.00D-06 24749 Convergence on density requested: 1.00D-05 24750 Convergence on gradient requested: 5.00D-04 24751 24752 XC Information 24753 -------------- 24754 Slater Exchange Functional 1.000 local 24755 VWN V Correlation Functional 1.000 local 24756 24757 Grid Information 24758 ---------------- 24759 Grid used for XC integration: medium 24760 Radial quadrature: Mura-Knowles 24761 Angular quadrature: Lebedev. 24762 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 24763 --- ---------- --------- --------- --------- 24764 Kr 1.15 112 5.0 590 24765 Grid pruning is: on 24766 Number of quadrature shells: 112 24767 Spatial weights used: Erf1 24768 24769 Convergence Information 24770 ----------------------- 24771 Convergence aids based upon iterative change in 24772 total energy or number of iterations. 24773 Levelshifting, if invoked, occurs when the 24774 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 24775 DIIS, if invoked, will attempt to extrapolate 24776 using up to (NFOCK): 10 stored Fock matrices. 24777 24778 Damping( 0%) Levelshifting(0.5) DIIS 24779 --------------- ------------------- --------------- 24780 dE on: start ASAP start 24781 dE off: 2 iters 30 iters 30 iters 24782 24783 24784 Screening Tolerance Information 24785 ------------------------------- 24786 Density screening/tol_rho: 1.00D-10 24787 AO Gaussian exp screening on grid/accAOfunc: 14 24788 CD Gaussian exp screening on grid/accCDfunc: 20 24789 XC Gaussian exp screening on grid/accXCfunc: 20 24790 Schwarz screening/accCoul: 1.00D-08 24791 24792 ================================== 24793 === Current Density Functional === 24794 ================================== 24795 24796 0.28000000 Hartree-Fock Exchange 24797 1.00000000 B1B95 (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) 24798 24799 Superposition of Atomic Density Guess 24800 ------------------------------------- 24801 24802 Sum of atomic energies: -2751.43658543 24803 24804 Non-variational initial energy 24805 ------------------------------ 24806 24807 Total energy = -2751.436585 24808 1-e energy = -3827.731820 24809 2-e energy = 1076.295235 24810 HOMO = -0.525439 24811 LUMO = 0.441898 24812 24813 Time after variat. SCF: 49.1 24814 Time prior to 1st pass: 49.1 24815 24816 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 24817 Record size in doubles = 12289 No. of grid_pts per rec = 3070 24818 Max. records in memory = 7 Max. recs in file = 253312716 24819 24820 24821 Memory utilization after 1st SCF pass: 24822 Heap Space remaining (MW): 13.02 13016800 24823 Stack Space remaining (MW): 13.11 13106953 24824 24825 convergence iter energy DeltaE RMS-Dens Diis-err time 24826 ---------------- ----- ----------------- --------- --------- --------- ------ 24827 d= 0,ls=0.0,diis 1 -2753.6147708554 -2.75D+03 7.09D-03 3.48D-01 49.3 24828 d= 0,ls=0.0,diis 2 -2753.6176496272 -2.88D-03 2.29D-03 7.12D-04 49.4 24829 d= 0,ls=0.0,diis 3 -2753.6177496554 -1.00D-04 7.55D-04 3.02D-04 49.5 24830 d= 0,ls=0.0,diis 4 -2753.6177909314 -4.13D-05 2.81D-05 3.49D-07 49.7 24831 d= 0,ls=0.0,diis 5 -2753.6177909839 -5.25D-08 1.38D-06 9.90D-10 49.8 24832 24833 24834 Total DFT energy = -2753.617790983920 24835 One electron energy = -3828.157719892308 24836 Coulomb energy = 1170.316498414731 24837 Exchange-Corr. energy = -95.776569506344 24838 Nuclear repulsion energy = 0.000000000000 24839 24840 Numeric. integr. density = 35.999999987642 24841 24842 Total iterative time = 0.7s 24843 24844 24845 24846 DFT Final Molecular Orbital Analysis 24847 ------------------------------------ 24848 24849 Vector 8 Occ=2.000000D+00 E=-7.484524D+00 24850 MO Center= 1.8D-16, 1.1D-16, -3.7D-17, r^2= 9.7D-02 24851 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24852 ----- ------------ --------------- ----- ------------ --------------- 24853 9 0.899929 1 Kr px 11 -0.596650 1 Kr pz 24854 6 -0.371093 1 Kr px 8 0.246033 1 Kr pz 24855 10 0.157992 1 Kr py 24856 24857 Vector 9 Occ=2.000000D+00 E=-7.484524D+00 24858 MO Center= -4.8D-17, -1.0D-16, 1.6D-16, r^2= 9.7D-02 24859 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24860 ----- ------------ --------------- ----- ------------ --------------- 24861 11 0.805907 1 Kr pz 9 0.607248 1 Kr px 24862 10 -0.415438 1 Kr py 8 -0.332322 1 Kr pz 24863 6 -0.250403 1 Kr px 7 0.171309 1 Kr py 24864 24865 Vector 10 Occ=2.000000D+00 E=-3.312671D+00 24866 MO Center= 7.8D-17, -1.2D-18, -6.5D-17, r^2= 1.1D-01 24867 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24868 ----- ------------ --------------- ----- ------------ --------------- 24869 18 0.859602 1 Kr dxx 23 -0.847839 1 Kr dzz 24870 19 -0.156918 1 Kr dxy 24871 24872 Vector 11 Occ=2.000000D+00 E=-3.312671D+00 24873 MO Center= 3.7D-17, -1.2D-17, -4.4D-17, r^2= 1.1D-01 24874 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24875 ----- ------------ --------------- ----- ------------ --------------- 24876 21 0.991542 1 Kr dyy 23 -0.500326 1 Kr dzz 24877 18 -0.491216 1 Kr dxx 24878 24879 Vector 12 Occ=2.000000D+00 E=-3.312671D+00 24880 MO Center= -4.9D-17, -3.2D-18, 3.2D-17, r^2= 1.1D-01 24881 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24882 ----- ------------ --------------- ----- ------------ --------------- 24883 19 1.007347 1 Kr dxy 22 1.012152 1 Kr dyz 24884 20 -0.957077 1 Kr dxz 24885 24886 Vector 13 Occ=2.000000D+00 E=-3.312671D+00 24887 MO Center= -1.4D-18, -4.7D-19, 4.2D-17, r^2= 1.1D-01 24888 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24889 ----- ------------ --------------- ----- ------------ --------------- 24890 20 1.344268 1 Kr dxz 22 1.053247 1 Kr dyz 24891 19 0.216995 1 Kr dxy 24892 24893 Vector 14 Occ=2.000000D+00 E=-3.312671D+00 24894 MO Center= -3.4D-17, -6.6D-17, 8.0D-19, r^2= 1.1D-01 24895 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24896 ----- ------------ --------------- ----- ------------ --------------- 24897 19 1.370530 1 Kr dxy 22 -0.893266 1 Kr dyz 24898 20 0.484986 1 Kr dxz 24899 24900 Vector 15 Occ=2.000000D+00 E=-9.122297D-01 24901 MO Center= -1.5D-15, 1.2D-16, -3.0D-16, r^2= 8.3D-01 24902 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24903 ----- ------------ --------------- ----- ------------ --------------- 24904 4 0.672408 1 Kr s 3 0.478167 1 Kr s 24905 5 -0.442242 1 Kr s 2 0.172230 1 Kr s 24906 24907 Vector 16 Occ=2.000000D+00 E=-3.957612D-01 24908 MO Center= -4.5D-16, -4.2D-16, 3.1D-17, r^2= 1.2D+00 24909 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24910 ----- ------------ --------------- ----- ------------ --------------- 24911 13 0.852494 1 Kr py 10 0.395902 1 Kr py 24912 16 0.253438 1 Kr py 12 -0.213347 1 Kr px 24913 24914 Vector 17 Occ=2.000000D+00 E=-3.957612D-01 24915 MO Center= -1.0D-16, -4.7D-17, 4.9D-16, r^2= 1.2D+00 24916 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24917 ----- ------------ --------------- ----- ------------ --------------- 24918 14 0.645123 1 Kr pz 12 0.562487 1 Kr px 24919 11 0.299598 1 Kr pz 9 0.261221 1 Kr px 24920 13 0.234766 1 Kr py 17 0.191789 1 Kr pz 24921 15 0.167222 1 Kr px 24922 24923 Vector 18 Occ=2.000000D+00 E=-3.957612D-01 24924 MO Center= -2.5D-16, -9.7D-17, -6.1D-16, r^2= 1.2D+00 24925 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24926 ----- ------------ --------------- ----- ------------ --------------- 24927 12 0.652520 1 Kr px 14 -0.596723 1 Kr pz 24928 9 0.303033 1 Kr px 11 -0.277121 1 Kr pz 24929 15 0.193988 1 Kr px 17 -0.177400 1 Kr pz 24930 24931 Vector 19 Occ=0.000000D+00 E= 3.132081D-01 24932 MO Center= -3.3D-14, -5.6D-14, -1.0D-14, r^2= 3.6D+00 24933 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24934 ----- ------------ --------------- ----- ------------ --------------- 24935 16 1.085624 1 Kr py 13 -0.940263 1 Kr py 24936 15 0.632631 1 Kr px 12 -0.547924 1 Kr px 24937 10 -0.308165 1 Kr py 17 0.202396 1 Kr pz 24938 9 -0.179578 1 Kr px 14 -0.175296 1 Kr pz 24939 24940 Vector 20 Occ=0.000000D+00 E= 3.132081D-01 24941 MO Center= -8.7D-14, 5.6D-14, -3.1D-14, r^2= 3.6D+00 24942 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24943 ----- ------------ --------------- ----- ------------ --------------- 24944 15 1.023827 1 Kr px 12 -0.886740 1 Kr px 24945 16 -0.664005 1 Kr py 13 0.575097 1 Kr py 24946 17 0.361446 1 Kr pz 14 -0.313049 1 Kr pz 24947 9 -0.290623 1 Kr px 10 0.188484 1 Kr py 24948 24949 Vector 21 Occ=0.000000D+00 E= 3.132081D-01 24950 MO Center= -2.1D-14, 8.5D-16, 6.1D-14, r^2= 3.6D+00 24951 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24952 ----- ------------ --------------- ----- ------------ --------------- 24953 17 1.203395 1 Kr pz 14 -1.042265 1 Kr pz 24954 15 -0.413912 1 Kr px 12 0.358491 1 Kr px 24955 11 -0.341595 1 Kr pz 24956 24957 Vector 22 Occ=0.000000D+00 E= 3.169645D-01 24958 MO Center= 1.4D-13, -1.1D-15, -2.0D-14, r^2= 2.8D+00 24959 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24960 ----- ------------ --------------- ----- ------------ --------------- 24961 5 3.539502 1 Kr s 4 1.903150 1 Kr s 24962 24 -0.704501 1 Kr dxx 27 -0.704501 1 Kr dyy 24963 29 -0.704501 1 Kr dzz 3 -0.310376 1 Kr s 24964 2 0.192856 1 Kr s 24965 24966 Vector 23 Occ=0.000000D+00 E= 5.189307D-01 24967 MO Center= 4.5D-16, -2.8D-16, 2.8D-16, r^2= 1.2D+00 24968 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24969 ----- ------------ --------------- ----- ------------ --------------- 24970 26 1.398151 1 Kr dxz 28 -0.998700 1 Kr dyz 24971 20 -0.310468 1 Kr dxz 22 0.221767 1 Kr dyz 24972 27 -0.214468 1 Kr dyy 25 0.154792 1 Kr dxy 24973 24974 Vector 24 Occ=0.000000D+00 E= 5.189307D-01 24975 MO Center= 1.4D-15, 1.6D-17, -3.2D-16, r^2= 1.2D+00 24976 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24977 ----- ------------ --------------- ----- ------------ --------------- 24978 24 0.861180 1 Kr dxx 27 -0.847566 1 Kr dyy 24979 26 -0.429436 1 Kr dxz 18 -0.191230 1 Kr dxx 24980 21 0.188207 1 Kr dyy 24981 24982 Vector 25 Occ=0.000000D+00 E= 5.189307D-01 24983 MO Center= -3.5D-17, -3.4D-17, -1.6D-16, r^2= 1.2D+00 24984 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24985 ----- ------------ --------------- ----- ------------ --------------- 24986 29 0.978193 1 Kr dzz 24 -0.535821 1 Kr dxx 24987 27 -0.442372 1 Kr dyy 26 -0.397461 1 Kr dxz 24988 28 -0.229924 1 Kr dyz 23 -0.217214 1 Kr dzz 24989 25 -0.161062 1 Kr dxy 24990 24991 Vector 26 Occ=0.000000D+00 E= 5.189307D-01 24992 MO Center= 3.7D-16, 8.8D-17, -6.3D-17, r^2= 1.2D+00 24993 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24994 ----- ------------ --------------- ----- ------------ --------------- 24995 25 1.743518 1 Kr dxy 19 -0.387159 1 Kr dxy 24996 26 -0.248918 1 Kr dxz 24997 24998 Vector 27 Occ=0.000000D+00 E= 5.189307D-01 24999 MO Center= 4.2D-17, 7.6D-17, 6.4D-17, r^2= 1.2D+00 25000 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25001 ----- ------------ --------------- ----- ------------ --------------- 25002 28 1.432410 1 Kr dyz 26 0.870014 1 Kr dxz 25003 22 -0.318075 1 Kr dyz 27 -0.280037 1 Kr dyy 25004 29 0.248645 1 Kr dzz 20 -0.193192 1 Kr dxz 25005 25 0.157846 1 Kr dxy 25006 25007 Vector 28 Occ=0.000000D+00 E= 1.817854D+00 25008 MO Center= -1.2D-16, 1.4D-16, 5.1D-17, r^2= 1.7D+00 25009 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25010 ----- ------------ --------------- ----- ------------ --------------- 25011 5 4.037579 1 Kr s 24 -1.972897 1 Kr dxx 25012 27 -1.972897 1 Kr dyy 29 -1.972897 1 Kr dzz 25013 3 -0.947914 1 Kr s 4 -0.516172 1 Kr s 25014 2 -0.160268 1 Kr s 25015 25016 ----------------------- 25017 Performance information 25018 ----------------------- 25019 25020 Timer overhead = 4.00D-07 seconds/call 25021 25022 Nr. of calls CPU time (s) Wall time (s) GFlops 25023 --------------- ------------------- ------------------------------ ------------------- 25024Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 25025dft: 1-e 5 5 5 0.0 0.0 0.0 2.45E-4 2.47E-4 2.49E-4 4.99E-5 0.0 0.0 0.0 25026dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 25027dft: xc 5 5 5 0.70 0.70 0.70 0.70 0.70 0.70 0.14 0.0 0.0 0.0 25028dft:xcrho 40 50 55 9.10E-2 9.67E-2 0.10 9.42E-2 9.65E-2 9.93E-2 1.81E-3 0.0 0.0 0.0 25029dft:tabcd 40 50 55 5.90E-2 6.10E-2 6.30E-2 5.96E-2 6.12E-2 6.37E-2 1.16E-3 0.0 0.0 0.0 25030dft:ebf 40 50 55 3.40E-2 3.72E-2 4.00E-2 3.44E-2 3.67E-2 3.87E-2 7.05E-4 0.0 0.0 0.0 25031dft:excf 40 50 55 2.60E-2 2.92E-2 3.30E-2 2.81E-2 2.96E-2 3.07E-2 5.59E-4 0.0 0.0 0.0 25032dft:diag 6 6 6 1.00E-3 1.00E-3 1.00E-3 8.28E-4 8.29E-4 8.31E-4 1.38E-4 0.0 0.0 0.0 25033dft:vcoul 5 5 5 0.0 0.0 0.0 3.74E-5 3.91E-5 4.12E-5 8.25E-6 0.0 0.0 0.0 25034dft:bld12 5 5 5 0.0 7.50E-4 1.00E-3 6.33E-4 6.35E-4 6.37E-4 1.27E-4 0.0 0.0 0.0 25035dft:diis 5 5 5 0.0 1.50E-3 2.00E-3 2.12E-3 2.12E-3 2.13E-3 4.25E-4 0.0 0.0 0.0 25036dft:fockb 5 5 5 0.70 0.70 0.70 0.70 0.70 0.70 0.14 0.0 0.0 0.0 25037dft:dgemm 41 41 41 1.00E-3 1.50E-3 2.00E-3 1.61E-3 1.65E-3 1.67E-3 4.07E-5 0.0 0.0 0.0 25038dft:scfen 1 1 1 2.00E-3 3.25E-3 4.00E-3 4.53E-3 4.53E-3 4.53E-3 4.53E-3 0.0 0.0 0.0 25039dft:scf 1 1 1 0.83 0.83 0.84 0.84 0.84 0.84 0.84 0.0 0.0 0.0 25040dft:total 1 1 1 0.85 0.85 0.86 0.87 0.87 0.87 0.87 0.0 0.0 0.0 25041 25042 The average no. of pstat calls per process was 2.81D+02 25043 with a timing overhead of 1.12D-04s 25044 25045 25046 Task times cpu: 0.9s wall: 0.9s 25047 25048 25049 NWChem Input Module 25050 ------------------- 25051 25052 25053 25054 NWChem DFT Module 25055 ----------------- 25056 25057 25058 25059 25060 Summary of "ao basis" -> "ao basis" (cartesian) 25061 ------------------------------------------------------------------------------ 25062 Tag Description Shells Functions and Types 25063 ---------------- ------------------------------ ------ --------------------- 25064 Kr user specified 11 29 5s4p2d 25065 25066 25067 Caching 1-el integrals 25068 25069 General Information 25070 ------------------- 25071 SCF calculation type: DFT 25072 Wavefunction type: closed shell. 25073 No. of atoms : 1 25074 No. of electrons : 36 25075 Alpha electrons : 18 25076 Beta electrons : 18 25077 Charge : 0 25078 Spin multiplicity: 1 25079 Use of symmetry is: off; symmetry adaption is: off 25080 Maximum number of iterations: 30 25081 AO basis - number of functions: 29 25082 number of shells: 11 25083 Convergence on energy requested: 1.00D-06 25084 Convergence on density requested: 1.00D-05 25085 Convergence on gradient requested: 5.00D-04 25086 25087 XC Information 25088 -------------- 25089 Slater Exchange Functional 1.000 local 25090 VWN V Correlation Functional 1.000 local 25091 25092 Grid Information 25093 ---------------- 25094 Grid used for XC integration: medium 25095 Radial quadrature: Mura-Knowles 25096 Angular quadrature: Lebedev. 25097 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 25098 --- ---------- --------- --------- --------- 25099 Kr 1.15 112 5.0 590 25100 Grid pruning is: on 25101 Number of quadrature shells: 112 25102 Spatial weights used: Erf1 25103 25104 Convergence Information 25105 ----------------------- 25106 Convergence aids based upon iterative change in 25107 total energy or number of iterations. 25108 Levelshifting, if invoked, occurs when the 25109 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 25110 DIIS, if invoked, will attempt to extrapolate 25111 using up to (NFOCK): 10 stored Fock matrices. 25112 25113 Damping( 0%) Levelshifting(0.5) DIIS 25114 --------------- ------------------- --------------- 25115 dE on: start ASAP start 25116 dE off: 2 iters 30 iters 30 iters 25117 25118 25119 Screening Tolerance Information 25120 ------------------------------- 25121 Density screening/tol_rho: 1.00D-10 25122 AO Gaussian exp screening on grid/accAOfunc: 14 25123 CD Gaussian exp screening on grid/accCDfunc: 20 25124 XC Gaussian exp screening on grid/accXCfunc: 20 25125 Schwarz screening/accCoul: 1.00D-08 25126 25127 ================================== 25128 === Current Density Functional === 25129 ================================== 25130 25131 0.53000000 Hartree-Fock Exchange 25132 0.27000000 Moller-Plesset 2nd Order Correlation 25133 1.00000000 B2PLYP (S Grimme, J.Chem.Phys. 124, 034108 (2006) doi:10.1063/1.2148954) 25134 25135 Superposition of Atomic Density Guess 25136 ------------------------------------- 25137 25138 Sum of atomic energies: -2751.43658543 25139 25140 Non-variational initial energy 25141 ------------------------------ 25142 25143 Total energy = -2751.436585 25144 1-e energy = -3827.731820 25145 2-e energy = 1076.295235 25146 HOMO = -0.525439 25147 LUMO = 0.441898 25148 25149 Time after variat. SCF: 50.0 25150 Time prior to 1st pass: 50.0 25151 25152 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 25153 Record size in doubles = 12289 No. of grid_pts per rec = 3070 25154 Max. records in memory = 7 Max. recs in file = 253312716 25155 25156 25157 Memory utilization after 1st SCF pass: 25158 Heap Space remaining (MW): 13.02 13016800 25159 Stack Space remaining (MW): 13.11 13106953 25160 25161 convergence iter energy DeltaE RMS-Dens Diis-err time 25162 ---------------- ----- ----------------- --------- --------- --------- ------ 25163 d= 0,ls=0.0,diis 1 -2752.7563970561 -2.75D+03 3.95D-03 1.57D-01 50.1 25164 d= 0,ls=0.0,diis 2 -2752.7577622135 -1.37D-03 4.67D-04 6.80D-05 50.2 25165 d= 0,ls=0.0,diis 3 -2752.7577731687 -1.10D-05 1.18D-04 4.86D-06 50.4 25166 d= 0,ls=0.0,diis 4 -2752.7577736757 -5.07D-07 3.42D-05 6.15D-07 50.5 25167 d= 0,ls=0.0,diis 5 -2752.7577737540 -7.83D-08 1.58D-06 8.34D-10 50.6 25168 25169 25170 Total DFT energy = -2752.757773754024 25171 One electron energy = -3827.770677234219 25172 Coulomb energy = 1169.920088584390 25173 Exchange-Corr. energy = -94.907185104195 25174 Nuclear repulsion energy = 0.000000000000 25175 25176 Numeric. integr. density = 35.999999986955 25177 25178 Total iterative time = 0.6s 25179 25180 25181 25182 DFT Final Molecular Orbital Analysis 25183 ------------------------------------ 25184 25185 Vector 8 Occ=2.000000D+00 E=-7.801308D+00 25186 MO Center= 9.3D-17, 2.2D-16, -1.6D-16, r^2= 9.7D-02 25187 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25188 ----- ------------ --------------- ----- ------------ --------------- 25189 9 0.853507 1 Kr px 10 -0.608724 1 Kr py 25190 6 -0.352261 1 Kr px 11 -0.304747 1 Kr pz 25191 7 0.251234 1 Kr py 25192 25193 Vector 9 Occ=2.000000D+00 E=-7.801308D+00 25194 MO Center= 4.3D-16, 1.9D-16, -2.7D-17, r^2= 9.7D-02 25195 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25196 ----- ------------ --------------- ----- ------------ --------------- 25197 10 0.727810 1 Kr py 9 0.679137 1 Kr px 25198 11 0.448281 1 Kr pz 7 -0.300383 1 Kr py 25199 6 -0.280294 1 Kr px 8 -0.185015 1 Kr pz 25200 25201 Vector 10 Occ=2.000000D+00 E=-3.502752D+00 25202 MO Center= -5.3D-17, -2.1D-17, 4.5D-17, r^2= 1.1D-01 25203 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25204 ----- ------------ --------------- ----- ------------ --------------- 25205 19 1.556384 1 Kr dxy 21 -0.361283 1 Kr dyy 25206 23 0.303923 1 Kr dzz 22 0.262561 1 Kr dyz 25207 20 0.150378 1 Kr dxz 25208 25209 Vector 11 Occ=2.000000D+00 E=-3.502752D+00 25210 MO Center= 8.9D-18, 1.6D-17, 1.1D-16, r^2= 1.1D-01 25211 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25212 ----- ------------ --------------- ----- ------------ --------------- 25213 22 1.243366 1 Kr dyz 20 1.084365 1 Kr dxz 25214 19 -0.422325 1 Kr dxy 25215 25216 Vector 12 Occ=2.000000D+00 E=-3.502752D+00 25217 MO Center= -1.3D-16, 1.2D-17, 1.7D-16, r^2= 1.1D-01 25218 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25219 ----- ------------ --------------- ----- ------------ --------------- 25220 20 1.223394 1 Kr dxz 22 -0.762450 1 Kr dyz 25221 23 -0.464958 1 Kr dzz 21 0.393194 1 Kr dyy 25222 19 0.369263 1 Kr dxy 25223 25224 Vector 13 Occ=2.000000D+00 E=-3.502752D+00 25225 MO Center= -1.6D-17, -4.1D-17, -6.6D-17, r^2= 1.1D-01 25226 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25227 ----- ------------ --------------- ----- ------------ --------------- 25228 22 0.857324 1 Kr dyz 23 -0.763690 1 Kr dzz 25229 20 -0.516730 1 Kr dxz 21 0.489208 1 Kr dyy 25230 19 0.410443 1 Kr dxy 18 0.274482 1 Kr dxx 25231 25232 Vector 14 Occ=2.000000D+00 E=-3.502752D+00 25233 MO Center= -2.2D-16, 1.2D-16, -1.3D-17, r^2= 1.1D-01 25234 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25235 ----- ------------ --------------- ----- ------------ --------------- 25236 18 0.951193 1 Kr dxx 21 -0.670594 1 Kr dyy 25237 23 -0.280599 1 Kr dzz 19 -0.246461 1 Kr dxy 25238 22 -0.187135 1 Kr dyz 25239 25240 Vector 15 Occ=2.000000D+00 E=-1.002565D+00 25241 MO Center= -1.2D-15, -8.4D-16, -1.5D-15, r^2= 8.3D-01 25242 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25243 ----- ------------ --------------- ----- ------------ --------------- 25244 4 0.661173 1 Kr s 3 0.479427 1 Kr s 25245 5 -0.452977 1 Kr s 2 0.169814 1 Kr s 25246 25247 Vector 16 Occ=2.000000D+00 E=-4.433869D-01 25248 MO Center= 1.4D-15, 5.1D-16, -1.4D-15, r^2= 1.2D+00 25249 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25250 ----- ------------ --------------- ----- ------------ --------------- 25251 12 0.794912 1 Kr px 14 0.373980 1 Kr pz 25252 9 0.369266 1 Kr px 15 0.244521 1 Kr px 25253 11 0.173727 1 Kr pz 25254 25255 Vector 17 Occ=2.000000D+00 E=-4.433869D-01 25256 MO Center= 5.8D-17, 6.1D-16, -1.3D-15, r^2= 1.2D+00 25257 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25258 ----- ------------ --------------- ----- ------------ --------------- 25259 13 0.878481 1 Kr py 10 0.408087 1 Kr py 25260 16 0.270227 1 Kr py 25261 25262 Vector 18 Occ=2.000000D+00 E=-4.433869D-01 25263 MO Center= -1.8D-15, 3.3D-15, -4.3D-18, r^2= 1.2D+00 25264 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25265 ----- ------------ --------------- ----- ------------ --------------- 25266 14 0.797533 1 Kr pz 12 -0.374848 1 Kr px 25267 11 0.370484 1 Kr pz 17 0.245327 1 Kr pz 25268 9 -0.174131 1 Kr px 25269 25270 Vector 19 Occ=0.000000D+00 E= 3.504966D-01 25271 MO Center= -1.0D-13, -1.5D-14, 2.7D-14, r^2= 3.6D+00 25272 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25273 ----- ------------ --------------- ----- ------------ --------------- 25274 15 1.218739 1 Kr px 12 -1.061630 1 Kr px 25275 9 -0.347976 1 Kr px 17 -0.314462 1 Kr pz 25276 14 0.273924 1 Kr pz 16 0.178010 1 Kr py 25277 13 -0.155063 1 Kr py 25278 25279 Vector 20 Occ=0.000000D+00 E= 3.504966D-01 25280 MO Center= -2.2D-14, 2.7D-14, -7.1D-14, r^2= 3.6D+00 25281 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25282 ----- ------------ --------------- ----- ------------ --------------- 25283 17 1.141112 1 Kr pz 14 -0.994010 1 Kr pz 25284 16 -0.431287 1 Kr py 13 0.375690 1 Kr py 25285 15 0.357426 1 Kr px 11 -0.325812 1 Kr pz 25286 12 -0.311350 1 Kr px 25287 25288 Vector 21 Occ=0.000000D+00 E= 3.504966D-01 25289 MO Center= 3.7D-15, -7.2D-14, -2.9D-14, r^2= 3.6D+00 25290 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25291 ----- ------------ --------------- ----- ------------ --------------- 25292 16 1.182456 1 Kr py 13 -1.030024 1 Kr py 25293 17 0.463547 1 Kr pz 14 -0.403791 1 Kr pz 25294 10 -0.337616 1 Kr py 25295 25296 Vector 22 Occ=0.000000D+00 E= 3.586063D-01 25297 MO Center= 1.2D-13, 6.0D-14, 7.3D-14, r^2= 2.8D+00 25298 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25299 ----- ------------ --------------- ----- ------------ --------------- 25300 5 3.589290 1 Kr s 4 1.898728 1 Kr s 25301 24 -0.730195 1 Kr dxx 27 -0.730195 1 Kr dyy 25302 29 -0.730195 1 Kr dzz 3 -0.316765 1 Kr s 25303 2 0.190649 1 Kr s 25304 25305 Vector 23 Occ=0.000000D+00 E= 5.875306D-01 25306 MO Center= 9.2D-16, -2.4D-15, -7.9D-16, r^2= 1.2D+00 25307 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25308 ----- ------------ --------------- ----- ------------ --------------- 25309 28 1.125622 1 Kr dyz 29 0.753994 1 Kr dzz 25310 27 -0.454015 1 Kr dyy 24 -0.299980 1 Kr dxx 25311 26 -0.283183 1 Kr dxz 22 -0.248788 1 Kr dyz 25312 25 -0.199528 1 Kr dxy 23 -0.166650 1 Kr dzz 25313 25314 Vector 24 Occ=0.000000D+00 E= 5.875306D-01 25315 MO Center= 2.9D-16, -7.8D-16, 5.5D-15, r^2= 1.2D+00 25316 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25317 ----- ------------ --------------- ----- ------------ --------------- 25318 28 1.215181 1 Kr dyz 29 -0.623343 1 Kr dzz 25319 27 0.599302 1 Kr dyy 26 -0.295419 1 Kr dxz 25320 22 -0.268583 1 Kr dyz 25 -0.236107 1 Kr dxy 25321 25322 Vector 25 Occ=0.000000D+00 E= 5.875306D-01 25323 MO Center= -1.9D-16, -9.2D-16, 7.4D-16, r^2= 1.2D+00 25324 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25325 ----- ------------ --------------- ----- ------------ --------------- 25326 24 0.970117 1 Kr dxx 27 -0.684906 1 Kr dyy 25327 28 0.296269 1 Kr dyz 29 -0.285211 1 Kr dzz 25328 18 -0.214418 1 Kr dxx 26 -0.212308 1 Kr dxz 25329 21 0.151380 1 Kr dyy 25330 25331 Vector 26 Occ=0.000000D+00 E= 5.875306D-01 25332 MO Center= 2.8D-16, 3.1D-16, -4.0D-16, r^2= 1.2D+00 25333 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25334 ----- ------------ --------------- ----- ------------ --------------- 25335 26 1.437867 1 Kr dxz 25 -0.992602 1 Kr dxy 25336 20 -0.317802 1 Kr dxz 19 0.219388 1 Kr dxy 25337 28 0.200561 1 Kr dyz 25338 25339 Vector 27 Occ=0.000000D+00 E= 5.875306D-01 25340 MO Center= -3.5D-17, 3.1D-16, 1.2D-16, r^2= 1.2D+00 25341 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25342 ----- ------------ --------------- ----- ------------ --------------- 25343 25 1.426594 1 Kr dxy 26 0.914480 1 Kr dxz 25344 28 0.494560 1 Kr dyz 19 -0.315310 1 Kr dxy 25345 20 -0.202121 1 Kr dxz 25346 25347 Vector 28 Occ=0.000000D+00 E= 1.915271D+00 25348 MO Center= 7.5D-17, -2.4D-18, -1.1D-16, r^2= 1.7D+00 25349 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25350 ----- ------------ --------------- ----- ------------ --------------- 25351 5 3.994142 1 Kr s 24 -1.964677 1 Kr dxx 25352 27 -1.964677 1 Kr dyy 29 -1.964677 1 Kr dzz 25353 3 -0.935272 1 Kr s 4 -0.543692 1 Kr s 25354 2 -0.163267 1 Kr s 25355 25356 ----------------------- 25357 Performance information 25358 ----------------------- 25359 25360 Timer overhead = 2.00D-07 seconds/call 25361 25362 Nr. of calls CPU time (s) Wall time (s) GFlops 25363 --------------- ------------------- ------------------------------ ------------------- 25364Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 25365dft: 1-e 5 5 5 0.0 0.0 0.0 2.47E-4 2.48E-4 2.49E-4 4.98E-5 0.0 0.0 0.0 25366dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 25367dft: xc 5 5 5 0.63 0.63 0.63 0.63 0.63 0.63 0.13 0.0 0.0 0.0 25368dft:xcrho 45 50 55 3.70E-2 4.10E-2 4.40E-2 3.92E-2 4.14E-2 4.35E-2 7.91E-4 0.0 0.0 0.0 25369dft:tabcd 45 50 55 5.60E-2 5.95E-2 6.40E-2 5.73E-2 5.89E-2 6.10E-2 1.11E-3 0.0 0.0 0.0 25370dft:ebf 45 50 55 3.20E-2 3.72E-2 4.00E-2 3.48E-2 3.68E-2 3.89E-2 7.07E-4 0.0 0.0 0.0 25371dft:excf 45 50 55 1.50E-2 1.87E-2 2.10E-2 1.77E-2 1.87E-2 1.99E-2 3.63E-4 0.0 0.0 0.0 25372dft:diag 6 6 6 0.0 0.0 0.0 8.10E-4 8.10E-4 8.11E-4 1.35E-4 0.0 0.0 0.0 25373dft:vcoul 5 5 5 0.0 0.0 0.0 3.89E-5 4.07E-5 4.20E-5 8.39E-6 0.0 0.0 0.0 25374dft:bld12 5 5 5 0.0 5.00E-4 1.00E-3 6.35E-4 6.37E-4 6.37E-4 1.27E-4 0.0 0.0 0.0 25375dft:diis 5 5 5 0.0 5.00E-4 1.00E-3 2.12E-3 2.12E-3 2.12E-3 4.24E-4 0.0 0.0 0.0 25376dft:fockb 5 5 5 0.63 0.63 0.63 0.63 0.63 0.63 0.13 0.0 0.0 0.0 25377dft:dgemm 41 41 41 1.00E-3 1.50E-3 2.00E-3 1.64E-3 1.68E-3 1.70E-3 4.15E-5 0.0 0.0 0.0 25378dft:scfen 1 1 1 2.00E-3 2.75E-3 4.00E-3 4.62E-3 4.62E-3 4.62E-3 4.62E-3 0.0 0.0 0.0 25379dft:scf 1 1 1 0.76 0.77 0.77 0.77 0.77 0.77 0.77 0.0 0.0 0.0 25380dft:total 1 1 1 0.78 0.79 0.79 0.80 0.80 0.80 0.80 0.0 0.0 0.0 25381 25382 The average no. of pstat calls per process was 2.81D+02 25383 with a timing overhead of 5.62D-05s 25384 25385 25386 Task times cpu: 0.8s wall: 0.8s 25387 25388 25389 NWChem Input Module 25390 ------------------- 25391 25392 25393 25394 NWChem DFT Module 25395 ----------------- 25396 25397 25398 25399 25400 Summary of "ao basis" -> "ao basis" (cartesian) 25401 ------------------------------------------------------------------------------ 25402 Tag Description Shells Functions and Types 25403 ---------------- ------------------------------ ------ --------------------- 25404 Kr user specified 11 29 5s4p2d 25405 25406 25407 Caching 1-el integrals 25408 25409 General Information 25410 ------------------- 25411 SCF calculation type: DFT 25412 Wavefunction type: closed shell. 25413 No. of atoms : 1 25414 No. of electrons : 36 25415 Alpha electrons : 18 25416 Beta electrons : 18 25417 Charge : 0 25418 Spin multiplicity: 1 25419 Use of symmetry is: off; symmetry adaption is: off 25420 Maximum number of iterations: 30 25421 AO basis - number of functions: 29 25422 number of shells: 11 25423 Convergence on energy requested: 1.00D-06 25424 Convergence on density requested: 1.00D-05 25425 Convergence on gradient requested: 5.00D-04 25426 25427 XC Information 25428 -------------- 25429 Slater Exchange Functional 1.000 local 25430 VWN V Correlation Functional 1.000 local 25431 25432 Grid Information 25433 ---------------- 25434 Grid used for XC integration: medium 25435 Radial quadrature: Mura-Knowles 25436 Angular quadrature: Lebedev. 25437 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 25438 --- ---------- --------- --------- --------- 25439 Kr 1.15 112 5.0 590 25440 Grid pruning is: on 25441 Number of quadrature shells: 112 25442 Spatial weights used: Erf1 25443 25444 Convergence Information 25445 ----------------------- 25446 Convergence aids based upon iterative change in 25447 total energy or number of iterations. 25448 Levelshifting, if invoked, occurs when the 25449 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 25450 DIIS, if invoked, will attempt to extrapolate 25451 using up to (NFOCK): 10 stored Fock matrices. 25452 25453 Damping( 0%) Levelshifting(0.5) DIIS 25454 --------------- ------------------- --------------- 25455 dE on: start ASAP start 25456 dE off: 2 iters 30 iters 30 iters 25457 25458 25459 Screening Tolerance Information 25460 ------------------------------- 25461 Density screening/tol_rho: 1.00D-10 25462 AO Gaussian exp screening on grid/accAOfunc: 14 25463 CD Gaussian exp screening on grid/accCDfunc: 20 25464 XC Gaussian exp screening on grid/accXCfunc: 20 25465 Schwarz screening/accCoul: 1.00D-08 25466 25467 ================================== 25468 === Current Density Functional === 25469 ================================== 25470 25471 0.20000000 Hartree-Fock Exchange 25472 1.00000000 B3LYP (PJ Stephens, FJ Devlin, CF Chabalowski, MJ Frisch, J.Phys.Chem. 98, 11623 (1994) doi:10.1021/j100096a001) 25473 25474 Superposition of Atomic Density Guess 25475 ------------------------------------- 25476 25477 Sum of atomic energies: -2751.43658543 25478 25479 Non-variational initial energy 25480 ------------------------------ 25481 25482 Total energy = -2751.436585 25483 1-e energy = -3827.731820 25484 2-e energy = 1076.295235 25485 HOMO = -0.525439 25486 LUMO = 0.441898 25487 25488 Time after variat. SCF: 50.8 25489 Time prior to 1st pass: 50.8 25490 25491 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 25492 Record size in doubles = 12289 No. of grid_pts per rec = 3070 25493 Max. records in memory = 7 Max. recs in file = 253312716 25494 25495 25496 Memory utilization after 1st SCF pass: 25497 Heap Space remaining (MW): 13.02 13016800 25498 Stack Space remaining (MW): 13.11 13106953 25499 25500 convergence iter energy DeltaE RMS-Dens Diis-err time 25501 ---------------- ----- ----------------- --------- --------- --------- ------ 25502 d= 0,ls=0.0,diis 1 -2753.2729905441 -2.75D+03 7.15D-03 5.48D-01 50.9 25503 d= 0,ls=0.0,diis 2 -2753.2770483958 -4.06D-03 1.27D-03 4.27D-04 51.0 25504 d= 0,ls=0.0,diis 3 -2753.2770884617 -4.01D-05 5.11D-04 6.22D-05 51.2 25505 d= 0,ls=0.0,diis 4 -2753.2770976313 -9.17D-06 1.19D-04 7.84D-06 51.3 25506 d= 0,ls=0.0,diis 5 -2753.2770985939 -9.63D-07 1.65D-06 1.62D-09 51.4 25507 25508 25509 Total DFT energy = -2753.277098593860 25510 One electron energy = -3827.634594283151 25511 Coulomb energy = 1169.766764034393 25512 Exchange-Corr. energy = -95.409268345102 25513 Nuclear repulsion energy = 0.000000000000 25514 25515 Numeric. integr. density = 35.999999986996 25516 25517 Total iterative time = 0.6s 25518 25519 25520 25521 DFT Final Molecular Orbital Analysis 25522 ------------------------------------ 25523 25524 Vector 8 Occ=2.000000D+00 E=-7.396109D+00 25525 MO Center= 1.4D-16, 4.1D-16, -2.7D-16, r^2= 9.7D-02 25526 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25527 ----- ------------ --------------- ----- ------------ --------------- 25528 10 0.986999 1 Kr py 7 -0.407147 1 Kr py 25529 11 0.401130 1 Kr pz 9 0.232903 1 Kr px 25530 8 -0.165470 1 Kr pz 25531 25532 Vector 9 Occ=2.000000D+00 E=-7.396109D+00 25533 MO Center= -9.9D-19, 3.5D-17, 3.1D-16, r^2= 9.7D-02 25534 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25535 ----- ------------ --------------- ----- ------------ --------------- 25536 11 0.968371 1 Kr pz 9 -0.403129 1 Kr px 25537 8 -0.399462 1 Kr pz 10 -0.298432 1 Kr py 25538 6 0.166295 1 Kr px 25539 25540 Vector 10 Occ=2.000000D+00 E=-3.256963D+00 25541 MO Center= -2.2D-16, -3.9D-18, 4.5D-17, r^2= 1.1D-01 25542 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25543 ----- ------------ --------------- ----- ------------ --------------- 25544 18 0.881744 1 Kr dxx 21 -0.698144 1 Kr dyy 25545 22 -0.420156 1 Kr dyz 20 -0.415821 1 Kr dxz 25546 23 -0.183600 1 Kr dzz 25547 25548 Vector 11 Occ=2.000000D+00 E=-3.256963D+00 25549 MO Center= -1.1D-16, -9.0D-18, -1.9D-16, r^2= 1.1D-01 25550 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25551 ----- ------------ --------------- ----- ------------ --------------- 25552 22 1.198939 1 Kr dyz 23 -0.649141 1 Kr dzz 25553 20 -0.438385 1 Kr dxz 18 0.323864 1 Kr dxx 25554 21 0.325278 1 Kr dyy 19 0.263347 1 Kr dxy 25555 25556 Vector 12 Occ=2.000000D+00 E=-3.256963D+00 25557 MO Center= 4.8D-18, -8.4D-17, 1.5D-16, r^2= 1.1D-01 25558 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25559 ----- ------------ --------------- ----- ------------ --------------- 25560 22 1.113049 1 Kr dyz 23 0.681121 1 Kr dzz 25561 21 -0.621664 1 Kr dyy 25562 25563 Vector 13 Occ=2.000000D+00 E=-3.256963D+00 25564 MO Center= 1.1D-17, -6.2D-17, 6.5D-17, r^2= 1.1D-01 25565 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25566 ----- ------------ --------------- ----- ------------ --------------- 25567 19 1.231756 1 Kr dxy 20 -1.081208 1 Kr dxz 25568 22 -0.324147 1 Kr dyz 23 0.210540 1 Kr dzz 25569 18 -0.203831 1 Kr dxx 25570 25571 Vector 14 Occ=2.000000D+00 E=-3.256963D+00 25572 MO Center= 6.6D-17, -3.2D-17, -2.7D-17, r^2= 1.1D-01 25573 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25574 ----- ------------ --------------- ----- ------------ --------------- 25575 20 1.192898 1 Kr dxz 19 1.161751 1 Kr dxy 25576 18 0.245504 1 Kr dxx 23 -0.156103 1 Kr dzz 25577 25578 Vector 15 Occ=2.000000D+00 E=-8.925284D-01 25579 MO Center= 2.9D-15, 2.4D-16, -3.0D-15, r^2= 8.2D-01 25580 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25581 ----- ------------ --------------- ----- ------------ --------------- 25582 4 0.674426 1 Kr s 3 0.483761 1 Kr s 25583 5 -0.453328 1 Kr s 2 0.173409 1 Kr s 25584 25585 Vector 16 Occ=2.000000D+00 E=-3.847782D-01 25586 MO Center= 2.3D-15, 2.5D-16, 1.2D-15, r^2= 1.2D+00 25587 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25588 ----- ------------ --------------- ----- ------------ --------------- 25589 14 0.858119 1 Kr pz 11 0.400402 1 Kr pz 25590 17 0.263445 1 Kr pz 13 0.159520 1 Kr py 25591 25592 Vector 17 Occ=2.000000D+00 E=-3.847782D-01 25593 MO Center= -2.8D-15, -1.4D-16, 1.8D-15, r^2= 1.2D+00 25594 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25595 ----- ------------ --------------- ----- ------------ --------------- 25596 12 0.859696 1 Kr px 9 0.401138 1 Kr px 25597 15 0.263929 1 Kr px 25598 25599 Vector 18 Occ=2.000000D+00 E=-3.847782D-01 25600 MO Center= 6.9D-16, 1.1D-16, -1.3D-15, r^2= 1.2D+00 25601 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25602 ----- ------------ --------------- ----- ------------ --------------- 25603 13 0.857648 1 Kr py 10 0.400183 1 Kr py 25604 16 0.263300 1 Kr py 12 -0.150790 1 Kr px 25605 25606 Vector 19 Occ=0.000000D+00 E= 2.887173D-01 25607 MO Center= 5.0D-14, 1.7D-13, 3.3D-14, r^2= 3.6D+00 25608 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25609 ----- ------------ --------------- ----- ------------ --------------- 25610 16 1.196218 1 Kr py 13 -1.041670 1 Kr py 25611 15 0.358681 1 Kr px 10 -0.342749 1 Kr py 25612 12 -0.312340 1 Kr px 17 0.237787 1 Kr pz 25613 14 -0.207065 1 Kr pz 25614 25615 Vector 20 Occ=0.000000D+00 E= 2.887173D-01 25616 MO Center= -9.7D-15, 7.3D-15, -2.1D-14, r^2= 3.6D+00 25617 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25618 ----- ------------ --------------- ----- ------------ --------------- 25619 17 1.123078 1 Kr pz 14 -0.977980 1 Kr pz 25620 15 0.471125 1 Kr px 12 -0.410257 1 Kr px 25621 16 -0.364513 1 Kr py 11 -0.321793 1 Kr pz 25622 13 0.317419 1 Kr py 25623 25624 Vector 21 Occ=0.000000D+00 E= 2.887173D-01 25625 MO Center= 3.3D-13, -6.6D-14, -1.6D-13, r^2= 3.6D+00 25626 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25627 ----- ------------ --------------- ----- ------------ --------------- 25628 15 1.124954 1 Kr px 12 -0.979613 1 Kr px 25629 17 -0.546155 1 Kr pz 14 0.475594 1 Kr pz 25630 9 -0.322330 1 Kr px 16 -0.228747 1 Kr py 25631 13 0.199193 1 Kr py 11 0.156488 1 Kr pz 25632 25633 Vector 22 Occ=0.000000D+00 E= 2.942955D-01 25634 MO Center= -3.7D-13, -1.1D-13, 1.5D-13, r^2= 2.8D+00 25635 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25636 ----- ------------ --------------- ----- ------------ --------------- 25637 5 3.538342 1 Kr s 4 1.902691 1 Kr s 25638 24 -0.703905 1 Kr dxx 27 -0.703905 1 Kr dyy 25639 29 -0.703905 1 Kr dzz 3 -0.307937 1 Kr s 25640 2 0.193000 1 Kr s 25641 25642 Vector 23 Occ=0.000000D+00 E= 5.040157D-01 25643 MO Center= -9.3D-18, -2.9D-16, 1.2D-15, r^2= 1.2D+00 25644 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25645 ----- ------------ --------------- ----- ------------ --------------- 25646 28 1.750234 1 Kr dyz 22 -0.390794 1 Kr dyz 25647 26 0.153871 1 Kr dxz 25648 25649 Vector 24 Occ=0.000000D+00 E= 5.040157D-01 25650 MO Center= -4.2D-16, -2.2D-16, 1.9D-17, r^2= 1.2D+00 25651 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25652 ----- ------------ --------------- ----- ------------ --------------- 25653 25 1.524121 1 Kr dxy 29 0.481240 1 Kr dzz 25654 19 -0.340307 1 Kr dxy 24 -0.331873 1 Kr dxx 25655 26 -0.227448 1 Kr dxz 25656 25657 Vector 25 Occ=0.000000D+00 E= 5.040157D-01 25658 MO Center= -3.2D-16, -4.6D-16, 8.0D-16, r^2= 1.2D+00 25659 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25660 ----- ------------ --------------- ----- ------------ --------------- 25661 29 -0.888333 1 Kr dzz 25 0.810104 1 Kr dxy 25662 24 0.450783 1 Kr dxx 27 0.437550 1 Kr dyy 25663 26 -0.279821 1 Kr dxz 23 0.198348 1 Kr dzz 25664 19 -0.180881 1 Kr dxy 25665 25666 Vector 26 Occ=0.000000D+00 E= 5.040157D-01 25667 MO Center= -1.7D-15, -6.4D-16, -1.1D-15, r^2= 1.2D+00 25668 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25669 ----- ------------ --------------- ----- ------------ --------------- 25670 26 1.695523 1 Kr dxz 20 -0.378578 1 Kr dxz 25671 25 0.294917 1 Kr dxy 27 0.207139 1 Kr dyy 25672 28 -0.158777 1 Kr dyz 25673 25674 Vector 27 Occ=0.000000D+00 E= 5.040157D-01 25675 MO Center= -9.1D-16, -3.4D-16, -1.7D-16, r^2= 1.2D+00 25676 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25677 ----- ------------ --------------- ----- ------------ --------------- 25678 27 -0.884239 1 Kr dyy 24 0.841340 1 Kr dxx 25679 26 0.295590 1 Kr dxz 25 0.211793 1 Kr dxy 25680 21 0.197434 1 Kr dyy 18 -0.187855 1 Kr dxx 25681 25682 Vector 28 Occ=0.000000D+00 E= 1.790468D+00 25683 MO Center= -2.6D-16, -9.9D-17, -3.5D-16, r^2= 1.7D+00 25684 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25685 ----- ------------ --------------- ----- ------------ --------------- 25686 5 4.038080 1 Kr s 24 -1.973534 1 Kr dxx 25687 27 -1.973534 1 Kr dyy 29 -1.973534 1 Kr dzz 25688 3 -0.944563 1 Kr s 4 -0.514042 1 Kr s 25689 2 -0.160655 1 Kr s 25690 25691 ----------------------- 25692 Performance information 25693 ----------------------- 25694 25695 Timer overhead = 3.00D-07 seconds/call 25696 25697 Nr. of calls CPU time (s) Wall time (s) GFlops 25698 --------------- ------------------- ------------------------------ ------------------- 25699Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 25700dft: 1-e 5 5 5 0.0 0.0 0.0 2.48E-4 2.49E-4 2.49E-4 4.99E-5 0.0 0.0 0.0 25701dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 25702dft: xc 5 5 5 0.63 0.64 0.64 0.64 0.64 0.64 0.13 0.0 0.0 0.0 25703dft:xcrho 40 50 60 4.10E-2 4.47E-2 4.80E-2 3.96E-2 4.12E-2 4.32E-2 7.20E-4 0.0 0.0 0.0 25704dft:tabcd 40 50 60 5.40E-2 5.92E-2 6.50E-2 5.60E-2 5.83E-2 6.14E-2 1.02E-3 0.0 0.0 0.0 25705dft:ebf 40 50 60 3.10E-2 3.25E-2 3.40E-2 3.45E-2 3.67E-2 3.89E-2 6.49E-4 0.0 0.0 0.0 25706dft:excf 40 50 60 2.40E-2 2.55E-2 2.70E-2 2.61E-2 2.78E-2 2.93E-2 4.89E-4 0.0 0.0 0.0 25707dft:diag 6 6 6 9.99E-4 1.00E-3 1.00E-3 8.21E-4 8.22E-4 8.23E-4 1.37E-4 0.0 0.0 0.0 25708dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 4.02E-5 4.32E-5 8.63E-6 0.0 0.0 0.0 25709dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 6.37E-4 6.37E-4 6.39E-4 1.28E-4 0.0 0.0 0.0 25710dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 2.13E-3 2.14E-3 2.14E-3 4.27E-4 0.0 0.0 0.0 25711dft:fockb 5 5 5 0.63 0.64 0.64 0.64 0.64 0.64 0.13 0.0 0.0 0.0 25712dft:dgemm 41 41 41 2.00E-3 2.00E-3 2.00E-3 1.61E-3 1.66E-3 1.67E-3 4.08E-5 0.0 0.0 0.0 25713dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 4.54E-3 4.54E-3 4.54E-3 4.54E-3 0.0 0.0 0.0 25714dft:scf 1 1 1 0.77 0.77 0.78 0.78 0.78 0.78 0.78 0.0 0.0 0.0 25715dft:total 1 1 1 0.79 0.79 0.80 0.80 0.80 0.80 0.80 0.0 0.0 0.0 25716 25717 The average no. of pstat calls per process was 2.81D+02 25718 with a timing overhead of 8.43D-05s 25719 25720 25721 Task times cpu: 0.8s wall: 0.8s 25722 25723 25724 NWChem Input Module 25725 ------------------- 25726 25727 25728 25729 NWChem DFT Module 25730 ----------------- 25731 25732 25733 25734 25735 Summary of "ao basis" -> "ao basis" (cartesian) 25736 ------------------------------------------------------------------------------ 25737 Tag Description Shells Functions and Types 25738 ---------------- ------------------------------ ------ --------------------- 25739 Kr user specified 11 29 5s4p2d 25740 25741 25742 Caching 1-el integrals 25743 25744 General Information 25745 ------------------- 25746 SCF calculation type: DFT 25747 Wavefunction type: closed shell. 25748 No. of atoms : 1 25749 No. of electrons : 36 25750 Alpha electrons : 18 25751 Beta electrons : 18 25752 Charge : 0 25753 Spin multiplicity: 1 25754 Use of symmetry is: off; symmetry adaption is: off 25755 Maximum number of iterations: 30 25756 AO basis - number of functions: 29 25757 number of shells: 11 25758 Convergence on energy requested: 1.00D-06 25759 Convergence on density requested: 1.00D-05 25760 Convergence on gradient requested: 5.00D-04 25761 25762 XC Information 25763 -------------- 25764 Slater Exchange Functional 1.000 local 25765 VWN V Correlation Functional 1.000 local 25766 25767 Grid Information 25768 ---------------- 25769 Grid used for XC integration: medium 25770 Radial quadrature: Mura-Knowles 25771 Angular quadrature: Lebedev. 25772 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 25773 --- ---------- --------- --------- --------- 25774 Kr 1.15 112 5.0 590 25775 Grid pruning is: on 25776 Number of quadrature shells: 112 25777 Spatial weights used: Erf1 25778 25779 Convergence Information 25780 ----------------------- 25781 Convergence aids based upon iterative change in 25782 total energy or number of iterations. 25783 Levelshifting, if invoked, occurs when the 25784 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 25785 DIIS, if invoked, will attempt to extrapolate 25786 using up to (NFOCK): 10 stored Fock matrices. 25787 25788 Damping( 0%) Levelshifting(0.5) DIIS 25789 --------------- ------------------- --------------- 25790 dE on: start ASAP start 25791 dE off: 2 iters 30 iters 30 iters 25792 25793 25794 Screening Tolerance Information 25795 ------------------------------- 25796 Density screening/tol_rho: 1.00D-10 25797 AO Gaussian exp screening on grid/accAOfunc: 14 25798 CD Gaussian exp screening on grid/accCDfunc: 20 25799 XC Gaussian exp screening on grid/accXCfunc: 20 25800 Schwarz screening/accCoul: 1.00D-08 25801 25802 ================================== 25803 === Current Density Functional === 25804 ================================== 25805 25806 0.20000000 Hartree-Fock Exchange 25807 1.00000000 B3P86 (unpublished analog of B3LYP) 25808 25809 Superposition of Atomic Density Guess 25810 ------------------------------------- 25811 25812 Sum of atomic energies: -2751.43658543 25813 25814 Non-variational initial energy 25815 ------------------------------ 25816 25817 Total energy = -2751.436585 25818 1-e energy = -3827.731820 25819 2-e energy = 1076.295235 25820 HOMO = -0.525439 25821 LUMO = 0.441898 25822 25823 Time after variat. SCF: 51.6 25824 Time prior to 1st pass: 51.6 25825 25826 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 25827 Record size in doubles = 12289 No. of grid_pts per rec = 3070 25828 Max. records in memory = 7 Max. recs in file = 253312716 25829 25830 25831 Memory utilization after 1st SCF pass: 25832 Heap Space remaining (MW): 13.02 13016800 25833 Stack Space remaining (MW): 13.11 13106953 25834 25835 convergence iter energy DeltaE RMS-Dens Diis-err time 25836 ---------------- ----- ----------------- --------- --------- --------- ------ 25837 d= 0,ls=0.0,diis 1 -2754.1066664384 -2.75D+03 7.36D-03 4.70D-01 51.7 25838 d= 0,ls=0.0,diis 2 -2754.1104044245 -3.74D-03 2.07D-03 6.07D-04 51.8 25839 d= 0,ls=0.0,diis 3 -2754.1104848645 -8.04D-05 7.14D-04 2.28D-04 52.0 25840 d= 0,ls=0.0,diis 4 -2754.1105177152 -3.29D-05 2.02D-05 7.00D-07 52.1 25841 d= 0,ls=0.0,diis 5 -2754.1105177484 -3.32D-08 1.30D-06 1.08D-09 52.2 25842 25843 25844 Total DFT energy = -2754.110517748409 25845 One electron energy = -3827.932728456372 25846 Coulomb energy = 1170.078158654666 25847 Exchange-Corr. energy = -96.255947946702 25848 Nuclear repulsion energy = 0.000000000000 25849 25850 Numeric. integr. density = 35.999999987506 25851 25852 Total iterative time = 0.6s 25853 25854 25855 25856 DFT Final Molecular Orbital Analysis 25857 ------------------------------------ 25858 25859 Vector 8 Occ=2.000000D+00 E=-7.421056D+00 25860 MO Center= -5.1D-17, 1.1D-16, -3.2D-17, r^2= 9.7D-02 25861 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25862 ----- ------------ --------------- ----- ------------ --------------- 25863 11 0.787850 1 Kr pz 9 -0.628716 1 Kr px 25864 10 -0.416747 1 Kr py 8 -0.325003 1 Kr pz 25865 6 0.259357 1 Kr px 7 0.171916 1 Kr py 25866 25867 Vector 9 Occ=2.000000D+00 E=-7.421056D+00 25868 MO Center= 2.9D-16, -1.4D-16, -4.1D-17, r^2= 9.7D-02 25869 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25870 ----- ------------ --------------- ----- ------------ --------------- 25871 9 0.827893 1 Kr px 10 -0.630173 1 Kr py 25872 6 -0.341521 1 Kr px 11 0.327330 1 Kr pz 25873 7 0.259958 1 Kr py 25874 25875 Vector 10 Occ=2.000000D+00 E=-3.279215D+00 25876 MO Center= -4.0D-17, 1.1D-17, -1.5D-17, r^2= 1.1D-01 25877 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25878 ----- ------------ --------------- ----- ------------ --------------- 25879 20 1.650154 1 Kr dxz 22 -0.351438 1 Kr dyz 25880 19 -0.271922 1 Kr dxy 25881 25882 Vector 11 Occ=2.000000D+00 E=-3.279215D+00 25883 MO Center= 8.1D-18, -3.7D-17, 8.9D-17, r^2= 1.1D-01 25884 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25885 ----- ------------ --------------- ----- ------------ --------------- 25886 22 1.641761 1 Kr dyz 20 0.403009 1 Kr dxz 25887 19 0.253961 1 Kr dxy 25888 25889 Vector 12 Occ=2.000000D+00 E=-3.279215D+00 25890 MO Center= -4.0D-17, -1.7D-17, 7.4D-19, r^2= 1.1D-01 25891 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25892 ----- ------------ --------------- ----- ------------ --------------- 25893 19 1.634510 1 Kr dxy 22 -0.331591 1 Kr dyz 25894 20 0.242707 1 Kr dxz 18 0.201937 1 Kr dxx 25895 25896 Vector 13 Occ=2.000000D+00 E=-3.279215D+00 25897 MO Center= 5.0D-18, 1.4D-16, -4.9D-17, r^2= 1.1D-01 25898 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25899 ----- ------------ --------------- ----- ------------ --------------- 25900 21 0.917240 1 Kr dyy 23 -0.775875 1 Kr dzz 25901 22 0.179427 1 Kr dyz 25902 25903 Vector 14 Occ=2.000000D+00 E=-3.279215D+00 25904 MO Center= -7.4D-18, -8.9D-17, 1.0D-16, r^2= 1.1D-01 25905 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25906 ----- ------------ --------------- ----- ------------ --------------- 25907 18 0.953592 1 Kr dxx 23 -0.604560 1 Kr dzz 25908 19 -0.386743 1 Kr dxy 21 -0.349031 1 Kr dyy 25909 25910 Vector 15 Occ=2.000000D+00 E=-9.152118D-01 25911 MO Center= -3.9D-16, -1.2D-16, -3.2D-16, r^2= 8.3D-01 25912 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25913 ----- ------------ --------------- ----- ------------ --------------- 25914 4 0.672787 1 Kr s 3 0.481493 1 Kr s 25915 5 -0.446929 1 Kr s 2 0.172865 1 Kr s 25916 25917 Vector 16 Occ=2.000000D+00 E=-4.077719D-01 25918 MO Center= 1.1D-17, -2.6D-16, 4.3D-16, r^2= 1.2D+00 25919 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25920 ----- ------------ --------------- ----- ------------ --------------- 25921 14 0.852904 1 Kr pz 11 0.397103 1 Kr pz 25922 17 0.255309 1 Kr pz 12 0.200577 1 Kr px 25923 25924 Vector 17 Occ=2.000000D+00 E=-4.077719D-01 25925 MO Center= -2.4D-16, -1.0D-16, -1.4D-16, r^2= 1.2D+00 25926 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25927 ----- ------------ --------------- ----- ------------ --------------- 25928 13 0.876132 1 Kr py 10 0.407917 1 Kr py 25929 16 0.262262 1 Kr py 25930 25931 Vector 18 Occ=2.000000D+00 E=-4.077719D-01 25932 MO Center= -3.1D-16, -8.2D-17, -5.5D-16, r^2= 1.2D+00 25933 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25934 ----- ------------ --------------- ----- ------------ --------------- 25935 12 0.862402 1 Kr px 9 0.401525 1 Kr px 25936 15 0.258152 1 Kr px 14 -0.204113 1 Kr pz 25937 25938 Vector 19 Occ=0.000000D+00 E= 2.777420D-01 25939 MO Center= 5.4D-13, 8.4D-14, -2.6D-14, r^2= 2.8D+00 25940 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25941 ----- ------------ --------------- ----- ------------ --------------- 25942 5 3.524902 1 Kr s 4 1.905051 1 Kr s 25943 24 -0.697359 1 Kr dxx 27 -0.697359 1 Kr dyy 25944 29 -0.697359 1 Kr dzz 3 -0.306771 1 Kr s 25945 2 0.193739 1 Kr s 25946 25947 Vector 20 Occ=0.000000D+00 E= 2.787000D-01 25948 MO Center= -5.8D-15, 2.8D-14, 1.2D-16, r^2= 3.6D+00 25949 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25950 ----- ------------ --------------- ----- ------------ --------------- 25951 16 1.245588 1 Kr py 13 -1.080052 1 Kr py 25952 10 -0.354688 1 Kr py 15 -0.259808 1 Kr px 25953 12 0.225280 1 Kr px 25954 25955 Vector 21 Occ=0.000000D+00 E= 2.787000D-01 25956 MO Center= -2.2D-14, -5.0D-15, 1.2D-13, r^2= 3.6D+00 25957 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25958 ----- ------------ --------------- ----- ------------ --------------- 25959 17 1.251168 1 Kr pz 14 -1.084890 1 Kr pz 25960 11 -0.356277 1 Kr pz 15 -0.225814 1 Kr px 25961 12 0.195804 1 Kr px 25962 25963 Vector 22 Occ=0.000000D+00 E= 2.787000D-01 25964 MO Center= -5.1D-13, -1.1D-13, -9.7D-14, r^2= 3.6D+00 25965 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25966 ----- ------------ --------------- ----- ------------ --------------- 25967 15 1.224954 1 Kr px 12 -1.062160 1 Kr px 25968 9 -0.348813 1 Kr px 16 0.254801 1 Kr py 25969 17 0.231449 1 Kr pz 13 -0.220939 1 Kr py 25970 14 -0.200690 1 Kr pz 25971 25972 Vector 23 Occ=0.000000D+00 E= 4.783385D-01 25973 MO Center= 7.5D-16, 6.5D-16, 1.9D-16, r^2= 1.2D+00 25974 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25975 ----- ------------ --------------- ----- ------------ --------------- 25976 25 1.395681 1 Kr dxy 24 0.553590 1 Kr dxx 25977 26 0.444229 1 Kr dxz 27 -0.363617 1 Kr dyy 25978 19 -0.311433 1 Kr dxy 29 -0.189973 1 Kr dzz 25979 25980 Vector 24 Occ=0.000000D+00 E= 4.783385D-01 25981 MO Center= -1.6D-16, 2.3D-16, -2.5D-16, r^2= 1.2D+00 25982 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25983 ----- ------------ --------------- ----- ------------ --------------- 25984 26 1.004414 1 Kr dxz 28 -1.003247 1 Kr dyz 25985 25 -0.851728 1 Kr dxy 24 0.348127 1 Kr dxx 25986 27 -0.227770 1 Kr dyy 20 -0.224125 1 Kr dxz 25987 22 0.223865 1 Kr dyz 19 0.190055 1 Kr dxy 25988 25989 Vector 25 Occ=0.000000D+00 E= 4.783385D-01 25990 MO Center= 5.5D-16, -5.1D-16, 2.5D-16, r^2= 1.2D+00 25991 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25992 ----- ------------ --------------- ----- ------------ --------------- 25993 28 1.179188 1 Kr dyz 25 -0.650141 1 Kr dxy 25994 24 0.639515 1 Kr dxx 27 -0.453277 1 Kr dyy 25995 22 -0.263124 1 Kr dyz 29 -0.186238 1 Kr dzz 25996 25997 Vector 26 Occ=0.000000D+00 E= 4.783385D-01 25998 MO Center= -2.1D-16, 3.4D-16, 9.4D-16, r^2= 1.2D+00 25999 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26000 ----- ------------ --------------- ----- ------------ --------------- 26001 26 1.377389 1 Kr dxz 28 0.835320 1 Kr dyz 26002 24 -0.386348 1 Kr dxx 27 0.309697 1 Kr dyy 26003 20 -0.307351 1 Kr dxz 22 -0.186394 1 Kr dyz 26004 26005 Vector 27 Occ=0.000000D+00 E= 4.783385D-01 26006 MO Center= 3.1D-17, 1.3D-18, -1.0D-17, r^2= 1.2D+00 26007 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26008 ----- ------------ --------------- ----- ------------ --------------- 26009 29 0.973396 1 Kr dzz 27 -0.743751 1 Kr dyy 26010 24 -0.229644 1 Kr dxx 23 -0.217204 1 Kr dzz 26011 21 0.165961 1 Kr dyy 26012 26013 Vector 28 Occ=0.000000D+00 E= 1.773111D+00 26014 MO Center= -2.9D-16, -1.6D-16, -1.9D-16, r^2= 1.7D+00 26015 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26016 ----- ------------ --------------- ----- ------------ --------------- 26017 5 4.050107 1 Kr s 24 -1.975672 1 Kr dxx 26018 27 -1.975672 1 Kr dyy 29 -1.975672 1 Kr dzz 26019 3 -0.946998 1 Kr s 4 -0.509014 1 Kr s 26020 2 -0.160077 1 Kr s 26021 26022 ----------------------- 26023 Performance information 26024 ----------------------- 26025 26026 Timer overhead = 3.00D-07 seconds/call 26027 26028 Nr. of calls CPU time (s) Wall time (s) GFlops 26029 --------------- ------------------- ------------------------------ ------------------- 26030Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 26031dft: 1-e 5 5 5 0.0 0.0 0.0 2.49E-4 2.50E-4 2.51E-4 5.02E-5 0.0 0.0 0.0 26032dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 26033dft: xc 5 5 5 0.64 0.64 0.64 0.65 0.65 0.65 0.13 0.0 0.0 0.0 26034dft:xcrho 45 50 55 3.80E-2 3.95E-2 4.20E-2 3.91E-2 4.10E-2 4.33E-2 7.87E-4 0.0 0.0 0.0 26035dft:tabcd 45 50 55 5.40E-2 6.02E-2 6.50E-2 5.54E-2 5.86E-2 6.10E-2 1.11E-3 0.0 0.0 0.0 26036dft:ebf 45 50 55 3.30E-2 3.70E-2 4.20E-2 3.49E-2 3.68E-2 3.87E-2 7.03E-4 0.0 0.0 0.0 26037dft:excf 45 50 55 2.80E-2 3.17E-2 3.50E-2 3.02E-2 3.20E-2 3.39E-2 6.16E-4 0.0 0.0 0.0 26038dft:diag 6 6 6 1.00E-3 1.00E-3 1.00E-3 8.25E-4 8.26E-4 8.27E-4 1.38E-4 0.0 0.0 0.0 26039dft:vcoul 5 5 5 0.0 0.0 0.0 4.10E-5 4.15E-5 4.22E-5 8.44E-6 0.0 0.0 0.0 26040dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 6.37E-4 6.38E-4 6.39E-4 1.28E-4 0.0 0.0 0.0 26041dft:diis 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.11E-3 2.11E-3 2.12E-3 4.23E-4 0.0 0.0 0.0 26042dft:fockb 5 5 5 0.64 0.64 0.64 0.65 0.65 0.65 0.13 0.0 0.0 0.0 26043dft:dgemm 41 41 41 1.00E-3 1.75E-3 2.00E-3 1.61E-3 1.66E-3 1.67E-3 4.08E-5 0.0 0.0 0.0 26044dft:scfen 1 1 1 2.00E-3 3.50E-3 5.00E-3 4.49E-3 4.49E-3 4.49E-3 4.49E-3 0.0 0.0 0.0 26045dft:scf 1 1 1 0.77 0.78 0.78 0.79 0.79 0.79 0.79 0.0 0.0 0.0 26046dft:total 1 1 1 0.79 0.80 0.80 0.81 0.81 0.81 0.81 0.0 0.0 0.0 26047 26048 The average no. of pstat calls per process was 2.81D+02 26049 with a timing overhead of 8.43D-05s 26050 26051 26052 Task times cpu: 0.8s wall: 0.8s 26053 26054 26055 NWChem Input Module 26056 ------------------- 26057 26058 26059 26060 NWChem DFT Module 26061 ----------------- 26062 26063 26064 26065 26066 Summary of "ao basis" -> "ao basis" (cartesian) 26067 ------------------------------------------------------------------------------ 26068 Tag Description Shells Functions and Types 26069 ---------------- ------------------------------ ------ --------------------- 26070 Kr user specified 11 29 5s4p2d 26071 26072 26073 Caching 1-el integrals 26074 26075 General Information 26076 ------------------- 26077 SCF calculation type: DFT 26078 Wavefunction type: closed shell. 26079 No. of atoms : 1 26080 No. of electrons : 36 26081 Alpha electrons : 18 26082 Beta electrons : 18 26083 Charge : 0 26084 Spin multiplicity: 1 26085 Use of symmetry is: off; symmetry adaption is: off 26086 Maximum number of iterations: 30 26087 AO basis - number of functions: 29 26088 number of shells: 11 26089 Convergence on energy requested: 1.00D-06 26090 Convergence on density requested: 1.00D-05 26091 Convergence on gradient requested: 5.00D-04 26092 26093 XC Information 26094 -------------- 26095 Slater Exchange Functional 1.000 local 26096 VWN V Correlation Functional 1.000 local 26097 26098 Grid Information 26099 ---------------- 26100 Grid used for XC integration: medium 26101 Radial quadrature: Mura-Knowles 26102 Angular quadrature: Lebedev. 26103 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 26104 --- ---------- --------- --------- --------- 26105 Kr 1.15 112 5.0 590 26106 Grid pruning is: on 26107 Number of quadrature shells: 112 26108 Spatial weights used: Erf1 26109 26110 Convergence Information 26111 ----------------------- 26112 Convergence aids based upon iterative change in 26113 total energy or number of iterations. 26114 Levelshifting, if invoked, occurs when the 26115 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 26116 DIIS, if invoked, will attempt to extrapolate 26117 using up to (NFOCK): 10 stored Fock matrices. 26118 26119 Damping( 0%) Levelshifting(0.5) DIIS 26120 --------------- ------------------- --------------- 26121 dE on: start ASAP start 26122 dE off: 2 iters 30 iters 30 iters 26123 26124 26125 Screening Tolerance Information 26126 ------------------------------- 26127 Density screening/tol_rho: 1.00D-10 26128 AO Gaussian exp screening on grid/accAOfunc: 14 26129 CD Gaussian exp screening on grid/accCDfunc: 20 26130 XC Gaussian exp screening on grid/accXCfunc: 20 26131 Schwarz screening/accCoul: 1.00D-08 26132 26133 ================================== 26134 === Current Density Functional === 26135 ================================== 26136 26137 0.20000000 Hartree-Fock Exchange 26138 1.00000000 B3PW91 (unpublished analog of B3LYP) 26139 26140 Superposition of Atomic Density Guess 26141 ------------------------------------- 26142 26143 Sum of atomic energies: -2751.43658543 26144 26145 Non-variational initial energy 26146 ------------------------------ 26147 26148 Total energy = -2751.436585 26149 1-e energy = -3827.731820 26150 2-e energy = 1076.295235 26151 HOMO = -0.525439 26152 LUMO = 0.441898 26153 26154 Time after variat. SCF: 52.4 26155 Time prior to 1st pass: 52.4 26156 26157 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 26158 Record size in doubles = 12289 No. of grid_pts per rec = 3070 26159 Max. records in memory = 7 Max. recs in file = 253312716 26160 26161 26162 Memory utilization after 1st SCF pass: 26163 Heap Space remaining (MW): 13.02 13016800 26164 Stack Space remaining (MW): 13.11 13106953 26165 26166 convergence iter energy DeltaE RMS-Dens Diis-err time 26167 ---------------- ----- ----------------- --------- --------- --------- ------ 26168 d= 0,ls=0.0,diis 1 -2753.2570391582 -2.75D+03 7.31D-03 5.25D-01 52.5 26169 d= 0,ls=0.0,diis 2 -2753.2606765789 -3.64D-03 1.97D-03 5.74D-04 52.6 26170 d= 0,ls=0.0,diis 3 -2753.2607510375 -7.45D-05 6.88D-04 2.05D-04 52.8 26171 d= 0,ls=0.0,diis 4 -2753.2607807702 -2.97D-05 2.54D-05 9.17D-07 52.9 26172 d= 0,ls=0.0,diis 5 -2753.2607808212 -5.11D-08 1.21D-06 9.45D-10 53.0 26173 26174 26175 Total DFT energy = -2753.260780821230 26176 One electron energy = -3827.913317982963 26177 Coulomb energy = 1170.057683405703 26178 Exchange-Corr. energy = -95.405146243971 26179 Nuclear repulsion energy = 0.000000000000 26180 26181 Numeric. integr. density = 35.999999987514 26182 26183 Total iterative time = 0.7s 26184 26185 26186 26187 DFT Final Molecular Orbital Analysis 26188 ------------------------------------ 26189 26190 Vector 8 Occ=2.000000D+00 E=-7.399399D+00 26191 MO Center= 6.8D-17, -1.3D-16, 5.3D-17, r^2= 9.7D-02 26192 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26193 ----- ------------ --------------- ----- ------------ --------------- 26194 11 0.755679 1 Kr pz 10 -0.616728 1 Kr py 26195 9 -0.488220 1 Kr px 8 -0.311719 1 Kr pz 26196 7 0.254402 1 Kr py 6 0.201392 1 Kr px 26197 26198 Vector 9 Occ=2.000000D+00 E=-7.399399D+00 26199 MO Center= -3.1D-18, 1.2D-16, 9.0D-17, r^2= 9.7D-02 26200 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26201 ----- ------------ --------------- ----- ------------ --------------- 26202 9 0.760516 1 Kr px 11 0.726756 1 Kr pz 26203 6 -0.313715 1 Kr px 8 -0.299789 1 Kr pz 26204 10 0.288450 1 Kr py 26205 26206 Vector 10 Occ=2.000000D+00 E=-3.257411D+00 26207 MO Center= -2.1D-17, -9.9D-17, -1.8D-17, r^2= 1.1D-01 26208 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26209 ----- ------------ --------------- ----- ------------ --------------- 26210 22 1.329581 1 Kr dyz 19 0.939373 1 Kr dxy 26211 20 0.535702 1 Kr dxz 26212 26213 Vector 11 Occ=2.000000D+00 E=-3.257411D+00 26214 MO Center= -2.0D-17, 5.0D-19, 2.6D-17, r^2= 1.1D-01 26215 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26216 ----- ------------ --------------- ----- ------------ --------------- 26217 20 1.597509 1 Kr dxz 19 -0.561099 1 Kr dxy 26218 22 -0.221951 1 Kr dyz 26219 26220 Vector 12 Occ=2.000000D+00 E=-3.257411D+00 26221 MO Center= -1.4D-16, 1.3D-16, 6.1D-17, r^2= 1.1D-01 26222 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26223 ----- ------------ --------------- ----- ------------ --------------- 26224 19 1.328957 1 Kr dxy 22 -1.033160 1 Kr dyz 26225 20 0.295422 1 Kr dxz 26226 26227 Vector 13 Occ=2.000000D+00 E=-3.257411D+00 26228 MO Center= 8.2D-18, 7.2D-17, 2.5D-17, r^2= 1.1D-01 26229 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26230 ----- ------------ --------------- ----- ------------ --------------- 26231 23 0.946230 1 Kr dzz 21 -0.675334 1 Kr dyy 26232 22 0.280956 1 Kr dyz 18 -0.270896 1 Kr dxx 26233 20 -0.186652 1 Kr dxz 26234 26235 Vector 14 Occ=2.000000D+00 E=-3.257411D+00 26236 MO Center= 8.3D-17, -7.3D-18, -7.6D-18, r^2= 1.1D-01 26237 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26238 ----- ------------ --------------- ----- ------------ --------------- 26239 18 0.953478 1 Kr dxx 21 -0.718475 1 Kr dyy 26240 23 -0.235002 1 Kr dzz 26241 26242 Vector 15 Occ=2.000000D+00 E=-8.938237D-01 26243 MO Center= 5.3D-16, 1.1D-15, 2.3D-16, r^2= 8.3D-01 26244 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26245 ----- ------------ --------------- ----- ------------ --------------- 26246 4 0.671745 1 Kr s 3 0.480465 1 Kr s 26247 5 -0.444322 1 Kr s 2 0.172689 1 Kr s 26248 26249 Vector 16 Occ=2.000000D+00 E=-3.869789D-01 26250 MO Center= 9.9D-16, -5.8D-16, -2.0D-15, r^2= 1.2D+00 26251 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26252 ----- ------------ --------------- ----- ------------ --------------- 26253 13 0.819721 1 Kr py 10 0.381582 1 Kr py 26254 14 0.298701 1 Kr pz 16 0.245271 1 Kr py 26255 12 -0.156344 1 Kr px 26256 26257 Vector 17 Occ=2.000000D+00 E=-3.869789D-01 26258 MO Center= -1.2D-15, 3.6D-16, -1.4D-15, r^2= 1.2D+00 26259 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26260 ----- ------------ --------------- ----- ------------ --------------- 26261 14 0.674340 1 Kr pz 12 0.558099 1 Kr px 26262 11 0.313907 1 Kr pz 9 0.259796 1 Kr px 26263 17 0.201771 1 Kr pz 15 0.166991 1 Kr px 26264 26265 Vector 18 Occ=2.000000D+00 E=-3.869789D-01 26266 MO Center= -3.7D-16, -2.2D-16, 4.1D-16, r^2= 1.2D+00 26267 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26268 ----- ------------ --------------- ----- ------------ --------------- 26269 12 0.670589 1 Kr px 14 -0.491580 1 Kr pz 26270 9 0.312161 1 Kr px 13 0.307029 1 Kr py 26271 11 -0.228832 1 Kr pz 15 0.200649 1 Kr px 26272 26273 Vector 19 Occ=0.000000D+00 E= 3.000426D-01 26274 MO Center= 2.1D-13, 9.5D-13, -1.7D-13, r^2= 3.6D+00 26275 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26276 ----- ------------ --------------- ----- ------------ --------------- 26277 16 1.224022 1 Kr py 13 -1.061275 1 Kr py 26278 10 -0.348462 1 Kr py 15 0.266811 1 Kr px 26279 12 -0.231336 1 Kr px 17 -0.222787 1 Kr pz 26280 14 0.193165 1 Kr pz 26281 26282 Vector 20 Occ=0.000000D+00 E= 3.000426D-01 26283 MO Center= -8.4D-13, 2.4D-13, 3.2D-13, r^2= 3.6D+00 26284 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26285 ----- ------------ --------------- ----- ------------ --------------- 26286 15 1.149826 1 Kr px 12 -0.996945 1 Kr px 26287 17 -0.433938 1 Kr pz 14 0.376242 1 Kr pz 26288 16 -0.329620 1 Kr py 9 -0.327340 1 Kr px 26289 13 0.285794 1 Kr py 26290 26291 Vector 21 Occ=0.000000D+00 E= 3.000426D-01 26292 MO Center= 3.4D-13, 7.8D-14, 8.4D-13, r^2= 3.6D+00 26293 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26294 ----- ------------ --------------- ----- ------------ --------------- 26295 17 1.175209 1 Kr pz 14 -1.018952 1 Kr pz 26296 15 0.475146 1 Kr px 12 -0.411970 1 Kr px 26297 11 -0.334566 1 Kr pz 26298 26299 Vector 22 Occ=0.000000D+00 E= 3.011275D-01 26300 MO Center= 2.9D-13, -1.3D-12, -9.9D-13, r^2= 2.7D+00 26301 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26302 ----- ------------ --------------- ----- ------------ --------------- 26303 5 3.522937 1 Kr s 4 1.905565 1 Kr s 26304 24 -0.696463 1 Kr dxx 27 -0.696463 1 Kr dyy 26305 29 -0.696463 1 Kr dzz 3 -0.306494 1 Kr s 26306 2 0.193905 1 Kr s 26307 26308 Vector 23 Occ=0.000000D+00 E= 4.980671D-01 26309 MO Center= -3.9D-16, 1.0D-15, 1.4D-15, r^2= 1.2D+00 26310 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26311 ----- ------------ --------------- ----- ------------ --------------- 26312 28 1.372191 1 Kr dyz 25 -0.784287 1 Kr dxy 26313 26 0.637710 1 Kr dxz 22 -0.306126 1 Kr dyz 26314 24 -0.234122 1 Kr dxx 27 0.225213 1 Kr dyy 26315 19 0.174969 1 Kr dxy 26316 26317 Vector 24 Occ=0.000000D+00 E= 4.980671D-01 26318 MO Center= 5.0D-16, -8.2D-16, -4.5D-17, r^2= 1.2D+00 26319 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26320 ----- ------------ --------------- ----- ------------ --------------- 26321 24 0.937788 1 Kr dxx 27 -0.680476 1 Kr dyy 26322 25 -0.446797 1 Kr dxy 26 0.265975 1 Kr dxz 26323 29 -0.257312 1 Kr dzz 18 -0.209214 1 Kr dxx 26324 28 0.167740 1 Kr dyz 21 0.151810 1 Kr dyy 26325 26326 Vector 25 Occ=0.000000D+00 E= 4.980671D-01 26327 MO Center= -4.5D-16, -5.4D-16, 5.8D-18, r^2= 1.2D+00 26328 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26329 ----- ------------ --------------- ----- ------------ --------------- 26330 25 1.323843 1 Kr dxy 28 0.847049 1 Kr dyz 26331 29 -0.456651 1 Kr dzz 19 -0.295340 1 Kr dxy 26332 24 0.267982 1 Kr dxx 22 -0.188971 1 Kr dyz 26333 27 0.188669 1 Kr dyy 26334 26335 Vector 26 Occ=0.000000D+00 E= 4.980671D-01 26336 MO Center= -5.7D-17, 2.1D-16, 3.4D-16, r^2= 1.2D+00 26337 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26338 ----- ------------ --------------- ----- ------------ --------------- 26339 26 1.414416 1 Kr dxz 25 0.693532 1 Kr dxy 26340 29 0.430845 1 Kr dzz 20 -0.315547 1 Kr dxz 26341 27 -0.308419 1 Kr dyy 28 -0.207070 1 Kr dyz 26342 19 -0.154722 1 Kr dxy 26343 26344 Vector 27 Occ=0.000000D+00 E= 4.980671D-01 26345 MO Center= -2.9D-16, -7.6D-16, 1.5D-15, r^2= 1.2D+00 26346 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26347 ----- ------------ --------------- ----- ------------ --------------- 26348 26 0.789901 1 Kr dxz 29 -0.760389 1 Kr dzz 26349 28 -0.666708 1 Kr dyz 27 0.627814 1 Kr dyy 26350 25 -0.260064 1 Kr dxy 20 -0.176221 1 Kr dxz 26351 23 0.169638 1 Kr dzz 26352 26353 Vector 28 Occ=0.000000D+00 E= 1.794716D+00 26354 MO Center= 1.3D-16, -1.8D-16, -2.2D-16, r^2= 1.7D+00 26355 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26356 ----- ------------ --------------- ----- ------------ --------------- 26357 5 4.052054 1 Kr s 24 -1.975965 1 Kr dxx 26358 27 -1.975965 1 Kr dyy 29 -1.975965 1 Kr dzz 26359 3 -0.947644 1 Kr s 4 -0.508794 1 Kr s 26360 2 -0.160158 1 Kr s 26361 26362 ----------------------- 26363 Performance information 26364 ----------------------- 26365 26366 Timer overhead = 4.00D-07 seconds/call 26367 26368 Nr. of calls CPU time (s) Wall time (s) GFlops 26369 --------------- ------------------- ------------------------------ ------------------- 26370Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 26371dft: 1-e 5 5 5 0.0 0.0 0.0 2.47E-4 2.48E-4 2.49E-4 4.97E-5 0.0 0.0 0.0 26372dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 26373dft: xc 5 5 5 0.64 0.64 0.65 0.65 0.65 0.65 0.13 0.0 0.0 0.0 26374dft:xcrho 45 50 55 3.80E-2 3.90E-2 4.00E-2 3.92E-2 4.08E-2 4.31E-2 7.83E-4 0.0 0.0 0.0 26375dft:tabcd 45 50 55 5.10E-2 5.87E-2 6.40E-2 5.50E-2 5.83E-2 6.18E-2 1.12E-3 0.0 0.0 0.0 26376dft:ebf 45 50 55 3.40E-2 3.70E-2 4.00E-2 3.50E-2 3.68E-2 3.85E-2 7.01E-4 0.0 0.0 0.0 26377dft:excf 45 50 55 2.90E-2 3.50E-2 4.00E-2 3.34E-2 3.51E-2 3.65E-2 6.64E-4 0.0 0.0 0.0 26378dft:diag 6 6 6 2.00E-3 2.00E-3 2.00E-3 8.35E-4 8.36E-4 8.38E-4 1.40E-4 0.0 0.0 0.0 26379dft:vcoul 5 5 5 0.0 0.0 0.0 3.74E-5 3.91E-5 4.12E-5 8.25E-6 0.0 0.0 0.0 26380dft:bld12 5 5 5 0.0 0.0 0.0 6.27E-4 6.29E-4 6.29E-4 1.26E-4 0.0 0.0 0.0 26381dft:diis 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.11E-3 2.11E-3 2.11E-3 4.23E-4 0.0 0.0 0.0 26382dft:fockb 5 5 5 0.64 0.64 0.65 0.65 0.65 0.65 0.13 0.0 0.0 0.0 26383dft:dgemm 41 41 41 0.0 7.50E-4 1.00E-3 1.60E-3 1.65E-3 1.66E-3 4.06E-5 0.0 0.0 0.0 26384dft:scfen 1 1 1 2.00E-3 3.50E-3 5.00E-3 4.63E-3 4.63E-3 4.63E-3 4.63E-3 0.0 0.0 0.0 26385dft:scf 1 1 1 0.77 0.78 0.78 0.79 0.79 0.79 0.79 0.0 0.0 0.0 26386dft:total 1 1 1 0.79 0.80 0.80 0.81 0.81 0.81 0.81 0.0 0.0 0.0 26387 26388 The average no. of pstat calls per process was 2.81D+02 26389 with a timing overhead of 1.12D-04s 26390 26391 26392 Task times cpu: 0.8s wall: 0.8s 26393 26394 26395 NWChem Input Module 26396 ------------------- 26397 26398 26399 26400 NWChem DFT Module 26401 ----------------- 26402 26403 26404 26405 26406 Summary of "ao basis" -> "ao basis" (cartesian) 26407 ------------------------------------------------------------------------------ 26408 Tag Description Shells Functions and Types 26409 ---------------- ------------------------------ ------ --------------------- 26410 Kr user specified 11 29 5s4p2d 26411 26412 26413 Caching 1-el integrals 26414 26415 General Information 26416 ------------------- 26417 SCF calculation type: DFT 26418 Wavefunction type: closed shell. 26419 No. of atoms : 1 26420 No. of electrons : 36 26421 Alpha electrons : 18 26422 Beta electrons : 18 26423 Charge : 0 26424 Spin multiplicity: 1 26425 Use of symmetry is: off; symmetry adaption is: off 26426 Maximum number of iterations: 30 26427 AO basis - number of functions: 29 26428 number of shells: 11 26429 Convergence on energy requested: 1.00D-06 26430 Convergence on density requested: 1.00D-05 26431 Convergence on gradient requested: 5.00D-04 26432 26433 XC Information 26434 -------------- 26435 Slater Exchange Functional 1.000 local 26436 VWN V Correlation Functional 1.000 local 26437 26438 Grid Information 26439 ---------------- 26440 Grid used for XC integration: medium 26441 Radial quadrature: Mura-Knowles 26442 Angular quadrature: Lebedev. 26443 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 26444 --- ---------- --------- --------- --------- 26445 Kr 1.15 112 5.0 590 26446 Grid pruning is: on 26447 Number of quadrature shells: 112 26448 Spatial weights used: Erf1 26449 26450 Convergence Information 26451 ----------------------- 26452 Convergence aids based upon iterative change in 26453 total energy or number of iterations. 26454 Levelshifting, if invoked, occurs when the 26455 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 26456 DIIS, if invoked, will attempt to extrapolate 26457 using up to (NFOCK): 10 stored Fock matrices. 26458 26459 Damping( 0%) Levelshifting(0.5) DIIS 26460 --------------- ------------------- --------------- 26461 dE on: start ASAP start 26462 dE off: 2 iters 30 iters 30 iters 26463 26464 26465 Screening Tolerance Information 26466 ------------------------------- 26467 Density screening/tol_rho: 1.00D-10 26468 AO Gaussian exp screening on grid/accAOfunc: 14 26469 CD Gaussian exp screening on grid/accCDfunc: 20 26470 XC Gaussian exp screening on grid/accXCfunc: 20 26471 Schwarz screening/accCoul: 1.00D-08 26472 26473 ================================== 26474 === Current Density Functional === 26475 ================================== 26476 26477 0.19430000 Hartree-Fock Exchange 26478 1.00000000 B97 (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) 26479 26480 Superposition of Atomic Density Guess 26481 ------------------------------------- 26482 26483 Sum of atomic energies: -2751.43658543 26484 26485 Non-variational initial energy 26486 ------------------------------ 26487 26488 Total energy = -2751.436585 26489 1-e energy = -3827.731820 26490 2-e energy = 1076.295235 26491 HOMO = -0.525439 26492 LUMO = 0.441898 26493 26494 Time after variat. SCF: 53.2 26495 Time prior to 1st pass: 53.2 26496 26497 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 26498 Record size in doubles = 12289 No. of grid_pts per rec = 3070 26499 Max. records in memory = 7 Max. recs in file = 253312716 26500 26501 26502 Memory utilization after 1st SCF pass: 26503 Heap Space remaining (MW): 13.02 13016800 26504 Stack Space remaining (MW): 13.11 13106953 26505 26506 convergence iter energy DeltaE RMS-Dens Diis-err time 26507 ---------------- ----- ----------------- --------- --------- --------- ------ 26508 d= 0,ls=0.0,diis 1 -2753.1149928804 -2.75D+03 7.56D-03 5.64D-01 53.3 26509 d= 0,ls=0.0,diis 2 -2753.1184222258 -3.43D-03 1.78D-03 4.80D-04 53.4 26510 d= 0,ls=0.0,diis 3 -2753.1184797514 -5.75D-05 6.42D-04 1.64D-04 53.6 26511 d= 0,ls=0.0,diis 4 -2753.1185042021 -2.45D-05 3.64D-05 1.39D-06 53.7 26512 d= 0,ls=0.0,diis 5 -2753.1185043015 -9.94D-08 1.10D-06 7.59D-10 53.8 26513 26514 26515 Total DFT energy = -2753.118504301481 26516 One electron energy = -3827.863324731739 26517 Coulomb energy = 1170.006108441134 26518 Exchange-Corr. energy = -95.261288010876 26519 Nuclear repulsion energy = 0.000000000000 26520 26521 Numeric. integr. density = 35.999999987392 26522 26523 Total iterative time = 0.6s 26524 26525 26526 26527 DFT Final Molecular Orbital Analysis 26528 ------------------------------------ 26529 26530 Vector 8 Occ=2.000000D+00 E=-7.388442D+00 26531 MO Center= 1.3D-16, -6.1D-17, -3.3D-17, r^2= 9.7D-02 26532 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26533 ----- ------------ --------------- ----- ------------ --------------- 26534 10 0.942972 1 Kr py 11 0.406128 1 Kr pz 26535 7 -0.389055 1 Kr py 9 -0.368409 1 Kr px 26536 8 -0.167562 1 Kr pz 6 0.152000 1 Kr px 26537 26538 Vector 9 Occ=2.000000D+00 E=-7.388442D+00 26539 MO Center= 2.1D-16, 1.4D-17, -1.5D-17, r^2= 9.7D-02 26540 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26541 ----- ------------ --------------- ----- ------------ --------------- 26542 9 1.010951 1 Kr px 6 -0.417101 1 Kr px 26543 11 0.318358 1 Kr pz 10 0.257855 1 Kr py 26544 26545 Vector 10 Occ=2.000000D+00 E=-3.254401D+00 26546 MO Center= -5.0D-17, 2.4D-17, -5.7D-17, r^2= 1.1D-01 26547 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26548 ----- ------------ --------------- ----- ------------ --------------- 26549 20 1.647806 1 Kr dxz 19 -0.442241 1 Kr dxy 26550 26551 Vector 11 Occ=2.000000D+00 E=-3.254401D+00 26552 MO Center= 1.4D-17, -6.2D-18, -1.0D-17, r^2= 1.1D-01 26553 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26554 ----- ------------ --------------- ----- ------------ --------------- 26555 19 1.497346 1 Kr dxy 22 -0.753857 1 Kr dyz 26556 20 0.345751 1 Kr dxz 26557 26558 Vector 12 Occ=2.000000D+00 E=-3.254401D+00 26559 MO Center= 3.9D-17, -7.5D-17, -1.3D-17, r^2= 1.1D-01 26560 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26561 ----- ------------ --------------- ----- ------------ --------------- 26562 21 0.984346 1 Kr dyy 18 -0.574608 1 Kr dxx 26563 23 -0.409738 1 Kr dzz 20 -0.165792 1 Kr dxz 26564 26565 Vector 13 Occ=2.000000D+00 E=-3.254401D+00 26566 MO Center= -9.7D-17, -8.2D-17, -1.7D-16, r^2= 1.1D-01 26567 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26568 ----- ------------ --------------- ----- ------------ --------------- 26569 22 1.514858 1 Kr dyz 19 0.641079 1 Kr dxy 26570 20 0.314455 1 Kr dxz 23 -0.212695 1 Kr dzz 26571 18 0.183088 1 Kr dxx 26572 26573 Vector 14 Occ=2.000000D+00 E=-3.254401D+00 26574 MO Center= -9.9D-18, 9.1D-18, 6.9D-17, r^2= 1.1D-01 26575 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26576 ----- ------------ --------------- ----- ------------ --------------- 26577 23 0.875145 1 Kr dzz 18 -0.780157 1 Kr dxx 26578 19 0.335973 1 Kr dxy 22 0.284969 1 Kr dyz 26579 26580 Vector 15 Occ=2.000000D+00 E=-8.875890D-01 26581 MO Center= -1.8D-15, 1.1D-15, 1.7D-15, r^2= 8.3D-01 26582 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26583 ----- ------------ --------------- ----- ------------ --------------- 26584 4 0.672663 1 Kr s 3 0.476422 1 Kr s 26585 5 -0.439627 1 Kr s 2 0.172997 1 Kr s 26586 26587 Vector 16 Occ=2.000000D+00 E=-3.822167D-01 26588 MO Center= -7.5D-16, -7.7D-17, 1.4D-17, r^2= 1.2D+00 26589 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26590 ----- ------------ --------------- ----- ------------ --------------- 26591 14 0.729785 1 Kr pz 12 0.498847 1 Kr px 26592 11 0.339783 1 Kr pz 9 0.232260 1 Kr px 26593 17 0.219704 1 Kr pz 15 0.150179 1 Kr px 26594 26595 Vector 17 Occ=2.000000D+00 E=-3.822167D-01 26596 MO Center= 1.4D-15, 1.8D-16, -9.7D-16, r^2= 1.2D+00 26597 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26598 ----- ------------ --------------- ----- ------------ --------------- 26599 12 0.731051 1 Kr px 14 -0.496250 1 Kr pz 26600 9 0.340373 1 Kr px 11 -0.231051 1 Kr pz 26601 15 0.220085 1 Kr px 26602 26603 Vector 18 Occ=2.000000D+00 E=-3.822167D-01 26604 MO Center= -8.7D-16, -9.6D-16, 1.4D-15, r^2= 1.2D+00 26605 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26606 ----- ------------ --------------- ----- ------------ --------------- 26607 13 0.882334 1 Kr py 10 0.410809 1 Kr py 26608 16 0.265629 1 Kr py 26609 26610 Vector 19 Occ=0.000000D+00 E= 2.978832D-01 26611 MO Center= -2.0D-13, 2.9D-15, -3.7D-15, r^2= 3.6D+00 26612 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26613 ----- ------------ --------------- ----- ------------ --------------- 26614 15 1.271778 1 Kr px 12 -1.103815 1 Kr px 26615 9 -0.362493 1 Kr px 26616 26617 Vector 20 Occ=0.000000D+00 E= 2.978832D-01 26618 MO Center= -1.1D-15, -3.7D-14, 4.6D-14, r^2= 3.6D+00 26619 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26620 ----- ------------ --------------- ----- ------------ --------------- 26621 17 1.002103 1 Kr pz 14 -0.869756 1 Kr pz 26622 16 -0.783077 1 Kr py 13 0.679657 1 Kr py 26623 11 -0.285628 1 Kr pz 10 0.223200 1 Kr py 26624 26625 Vector 21 Occ=0.000000D+00 E= 2.978832D-01 26626 MO Center= 5.6D-16, 8.3D-14, 6.4D-14, r^2= 3.6D+00 26627 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26628 ----- ------------ --------------- ----- ------------ --------------- 26629 16 1.002380 1 Kr py 13 -0.869996 1 Kr py 26630 17 0.783325 1 Kr pz 14 -0.679872 1 Kr pz 26631 10 -0.285707 1 Kr py 11 -0.223270 1 Kr pz 26632 26633 Vector 22 Occ=0.000000D+00 E= 3.038164D-01 26634 MO Center= 2.0D-13, -5.0D-14, -1.1D-13, r^2= 2.8D+00 26635 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26636 ----- ------------ --------------- ----- ------------ --------------- 26637 5 3.537914 1 Kr s 4 1.903376 1 Kr s 26638 24 -0.703706 1 Kr dxx 27 -0.703706 1 Kr dyy 26639 29 -0.703706 1 Kr dzz 3 -0.309840 1 Kr s 26640 2 0.193202 1 Kr s 26641 26642 Vector 23 Occ=0.000000D+00 E= 5.000140D-01 26643 MO Center= 2.1D-16, 5.9D-16, 2.1D-16, r^2= 1.2D+00 26644 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26645 ----- ------------ --------------- ----- ------------ --------------- 26646 27 1.007873 1 Kr dyy 24 -0.620137 1 Kr dxx 26647 29 -0.387737 1 Kr dzz 21 -0.224463 1 Kr dyy 26648 26649 Vector 24 Occ=0.000000D+00 E= 5.000140D-01 26650 MO Center= 4.3D-16, 7.4D-19, -8.1D-16, r^2= 1.2D+00 26651 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26652 ----- ------------ --------------- ----- ------------ --------------- 26653 29 0.939471 1 Kr dzz 24 -0.806642 1 Kr dxx 26654 23 -0.209229 1 Kr dzz 18 0.179647 1 Kr dxx 26655 26656 Vector 25 Occ=0.000000D+00 E= 5.000140D-01 26657 MO Center= 3.0D-16, 4.9D-17, -4.0D-16, r^2= 1.2D+00 26658 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26659 ----- ------------ --------------- ----- ------------ --------------- 26660 26 1.706314 1 Kr dxz 28 0.395156 1 Kr dyz 26661 20 -0.380013 1 Kr dxz 25 0.196649 1 Kr dxy 26662 26663 Vector 26 Occ=0.000000D+00 E= 5.000140D-01 26664 MO Center= -2.7D-16, -3.4D-16, -4.1D-16, r^2= 1.2D+00 26665 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26666 ----- ------------ --------------- ----- ------------ --------------- 26667 28 1.284524 1 Kr dyz 25 1.128870 1 Kr dxy 26668 26 -0.428345 1 Kr dxz 22 -0.286076 1 Kr dyz 26669 19 -0.251410 1 Kr dxy 26670 26671 Vector 27 Occ=0.000000D+00 E= 5.000140D-01 26672 MO Center= 6.1D-16, -5.0D-16, -6.1D-16, r^2= 1.2D+00 26673 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26674 ----- ------------ --------------- ----- ------------ --------------- 26675 25 1.342117 1 Kr dxy 28 -1.136792 1 Kr dyz 26676 19 -0.298903 1 Kr dxy 22 0.253175 1 Kr dyz 26677 26678 Vector 28 Occ=0.000000D+00 E= 1.797385D+00 26679 MO Center= -2.8D-17, 2.6D-16, -1.0D-16, r^2= 1.7D+00 26680 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26681 ----- ------------ --------------- ----- ------------ --------------- 26682 5 4.039932 1 Kr s 24 -1.973635 1 Kr dxx 26683 27 -1.973635 1 Kr dyy 29 -1.973635 1 Kr dzz 26684 3 -0.945038 1 Kr s 4 -0.516892 1 Kr s 26685 2 -0.161317 1 Kr s 26686 26687 ----------------------- 26688 Performance information 26689 ----------------------- 26690 26691 Timer overhead = 2.00D-07 seconds/call 26692 26693 Nr. of calls CPU time (s) Wall time (s) GFlops 26694 --------------- ------------------- ------------------------------ ------------------- 26695Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 26696dft: 1-e 5 5 5 0.0 0.0 0.0 2.47E-4 2.50E-4 2.53E-4 5.06E-5 0.0 0.0 0.0 26697dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 26698dft: xc 5 5 5 0.64 0.64 0.64 0.64 0.64 0.64 0.13 0.0 0.0 0.0 26699dft:xcrho 40 50 70 3.90E-2 4.20E-2 4.70E-2 3.94E-2 4.12E-2 4.34E-2 6.20E-4 0.0 0.0 0.0 26700dft:tabcd 40 50 70 5.50E-2 5.77E-2 6.10E-2 5.56E-2 5.82E-2 6.10E-2 8.71E-4 0.0 0.0 0.0 26701dft:ebf 40 50 70 3.20E-2 3.70E-2 4.20E-2 3.48E-2 3.68E-2 3.88E-2 5.54E-4 0.0 0.0 0.0 26702dft:excf 40 50 70 2.00E-2 2.62E-2 3.10E-2 2.60E-2 2.77E-2 2.95E-2 4.21E-4 0.0 0.0 0.0 26703dft:diag 6 6 6 0.0 0.0 0.0 8.04E-4 8.06E-4 8.09E-4 1.35E-4 0.0 0.0 0.0 26704dft:vcoul 5 5 5 0.0 0.0 0.0 3.79E-5 3.90E-5 4.08E-5 8.15E-6 0.0 0.0 0.0 26705dft:bld12 5 5 5 0.0 0.0 0.0 6.28E-4 6.29E-4 6.30E-4 1.26E-4 0.0 0.0 0.0 26706dft:diis 5 5 5 0.0 0.0 0.0 2.10E-3 2.11E-3 2.11E-3 4.22E-4 0.0 0.0 0.0 26707dft:fockb 5 5 5 0.64 0.64 0.64 0.64 0.64 0.64 0.13 0.0 0.0 0.0 26708dft:dgemm 41 41 41 4.00E-3 4.00E-3 4.00E-3 1.62E-3 1.67E-3 1.69E-3 4.11E-5 0.0 0.0 0.0 26709dft:scfen 1 1 1 2.00E-3 3.50E-3 5.00E-3 4.38E-3 4.39E-3 4.39E-3 4.39E-3 0.0 0.0 0.0 26710dft:scf 1 1 1 0.77 0.77 0.78 0.78 0.78 0.78 0.78 0.0 0.0 0.0 26711dft:total 1 1 1 0.79 0.79 0.80 0.80 0.80 0.80 0.80 0.0 0.0 0.0 26712 26713 The average no. of pstat calls per process was 2.81D+02 26714 with a timing overhead of 5.62D-05s 26715 26716 26717 Task times cpu: 0.8s wall: 0.8s 26718 26719 26720 NWChem Input Module 26721 ------------------- 26722 26723 26724 26725 NWChem DFT Module 26726 ----------------- 26727 26728 26729 26730 26731 Summary of "ao basis" -> "ao basis" (cartesian) 26732 ------------------------------------------------------------------------------ 26733 Tag Description Shells Functions and Types 26734 ---------------- ------------------------------ ------ --------------------- 26735 Kr user specified 11 29 5s4p2d 26736 26737 26738 Caching 1-el integrals 26739 26740 General Information 26741 ------------------- 26742 SCF calculation type: DFT 26743 Wavefunction type: closed shell. 26744 No. of atoms : 1 26745 No. of electrons : 36 26746 Alpha electrons : 18 26747 Beta electrons : 18 26748 Charge : 0 26749 Spin multiplicity: 1 26750 Use of symmetry is: off; symmetry adaption is: off 26751 Maximum number of iterations: 30 26752 AO basis - number of functions: 29 26753 number of shells: 11 26754 Convergence on energy requested: 1.00D-06 26755 Convergence on density requested: 1.00D-05 26756 Convergence on gradient requested: 5.00D-04 26757 26758 XC Information 26759 -------------- 26760 Slater Exchange Functional 1.000 local 26761 VWN V Correlation Functional 1.000 local 26762 26763 Grid Information 26764 ---------------- 26765 Grid used for XC integration: medium 26766 Radial quadrature: Mura-Knowles 26767 Angular quadrature: Lebedev. 26768 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 26769 --- ---------- --------- --------- --------- 26770 Kr 1.15 112 5.0 590 26771 Grid pruning is: on 26772 Number of quadrature shells: 112 26773 Spatial weights used: Erf1 26774 26775 Convergence Information 26776 ----------------------- 26777 Convergence aids based upon iterative change in 26778 total energy or number of iterations. 26779 Levelshifting, if invoked, occurs when the 26780 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 26781 DIIS, if invoked, will attempt to extrapolate 26782 using up to (NFOCK): 10 stored Fock matrices. 26783 26784 Damping( 0%) Levelshifting(0.5) DIIS 26785 --------------- ------------------- --------------- 26786 dE on: start ASAP start 26787 dE off: 2 iters 30 iters 30 iters 26788 26789 26790 Screening Tolerance Information 26791 ------------------------------- 26792 Density screening/tol_rho: 1.00D-10 26793 AO Gaussian exp screening on grid/accAOfunc: 14 26794 CD Gaussian exp screening on grid/accCDfunc: 20 26795 XC Gaussian exp screening on grid/accXCfunc: 20 26796 Schwarz screening/accCoul: 1.00D-08 26797 26798 ================================== 26799 === Current Density Functional === 26800 ================================== 26801 26802 0.21000000 Hartree-Fock Exchange 26803 1.00000000 B97-1 (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) 26804 26805 Superposition of Atomic Density Guess 26806 ------------------------------------- 26807 26808 Sum of atomic energies: -2751.43658543 26809 26810 Non-variational initial energy 26811 ------------------------------ 26812 26813 Total energy = -2751.436585 26814 1-e energy = -3827.731820 26815 2-e energy = 1076.295235 26816 HOMO = -0.525439 26817 LUMO = 0.441898 26818 26819 Time after variat. SCF: 54.0 26820 Time prior to 1st pass: 54.0 26821 26822 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 26823 Record size in doubles = 12289 No. of grid_pts per rec = 3070 26824 Max. records in memory = 7 Max. recs in file = 253312716 26825 26826 26827 Memory utilization after 1st SCF pass: 26828 Heap Space remaining (MW): 13.02 13016800 26829 Stack Space remaining (MW): 13.11 13106953 26830 26831 convergence iter energy DeltaE RMS-Dens Diis-err time 26832 ---------------- ----- ----------------- --------- --------- --------- ------ 26833 d= 0,ls=0.0,diis 1 -2753.0903886931 -2.75D+03 7.30D-03 5.02D-01 54.1 26834 d= 0,ls=0.0,diis 2 -2753.0937173766 -3.33D-03 1.46D-03 3.89D-04 54.2 26835 d= 0,ls=0.0,diis 3 -2753.0937610869 -4.37D-05 5.31D-04 9.60D-05 54.4 26836 d= 0,ls=0.0,diis 4 -2753.0937754249 -1.43D-05 6.26D-05 2.77D-06 54.5 26837 d= 0,ls=0.0,diis 5 -2753.0937756987 -2.74D-07 1.27D-06 9.80D-10 54.6 26838 26839 26840 Total DFT energy = -2753.093775698650 26841 One electron energy = -3827.786416593780 26842 Coulomb energy = 1169.926460982981 26843 Exchange-Corr. energy = -95.233820087851 26844 Nuclear repulsion energy = 0.000000000000 26845 26846 Numeric. integr. density = 35.999999987301 26847 26848 Total iterative time = 0.6s 26849 26850 26851 26852 DFT Final Molecular Orbital Analysis 26853 ------------------------------------ 26854 26855 Vector 8 Occ=2.000000D+00 E=-7.404396D+00 26856 MO Center= -1.5D-16, -8.9D-17, 2.3D-17, r^2= 9.7D-02 26857 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26858 ----- ------------ --------------- ----- ------------ --------------- 26859 9 1.027548 1 Kr px 6 -0.423985 1 Kr px 26860 10 -0.354379 1 Kr py 26861 26862 Vector 9 Occ=2.000000D+00 E=-7.404396D+00 26863 MO Center= -1.1D-16, 4.0D-18, -9.9D-17, r^2= 9.7D-02 26864 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26865 ----- ------------ --------------- ----- ------------ --------------- 26866 11 1.067655 1 Kr pz 8 -0.440534 1 Kr pz 26867 10 0.222708 1 Kr py 26868 26869 Vector 10 Occ=2.000000D+00 E=-3.262935D+00 26870 MO Center= 1.6D-17, -1.5D-17, 3.1D-17, r^2= 1.1D-01 26871 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26872 ----- ------------ --------------- ----- ------------ --------------- 26873 22 1.602218 1 Kr dyz 20 -0.417807 1 Kr dxz 26874 19 0.251572 1 Kr dxy 23 0.227515 1 Kr dzz 26875 26876 Vector 11 Occ=2.000000D+00 E=-3.262935D+00 26877 MO Center= 1.7D-17, 8.3D-18, -1.8D-17, r^2= 1.1D-01 26878 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26879 ----- ------------ --------------- ----- ------------ --------------- 26880 20 1.641090 1 Kr dxz 22 0.476373 1 Kr dyz 26881 26882 Vector 12 Occ=2.000000D+00 E=-3.262935D+00 26883 MO Center= -3.6D-17, -9.9D-17, 7.9D-18, r^2= 1.1D-01 26884 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26885 ----- ------------ --------------- ----- ------------ --------------- 26886 19 1.652128 1 Kr dxy 22 -0.297229 1 Kr dyz 26887 18 -0.207520 1 Kr dxx 26888 26889 Vector 13 Occ=2.000000D+00 E=-3.262935D+00 26890 MO Center= 8.7D-17, 8.7D-18, 4.6D-18, r^2= 1.1D-01 26891 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26892 ----- ------------ --------------- ----- ------------ --------------- 26893 18 0.888569 1 Kr dxx 23 -0.722726 1 Kr dzz 26894 19 0.412046 1 Kr dxy 20 -0.263674 1 Kr dxz 26895 22 0.213902 1 Kr dyz 21 -0.165842 1 Kr dyy 26896 26897 Vector 14 Occ=2.000000D+00 E=-3.262935D+00 26898 MO Center= 4.9D-17, 1.6D-16, 3.2D-17, r^2= 1.1D-01 26899 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26900 ----- ------------ --------------- ----- ------------ --------------- 26901 21 0.973545 1 Kr dyy 23 -0.619239 1 Kr dzz 26902 18 -0.354306 1 Kr dxx 22 0.188966 1 Kr dyz 26903 26904 Vector 15 Occ=2.000000D+00 E=-8.928551D-01 26905 MO Center= -3.9D-16, -3.1D-16, -3.6D-16, r^2= 8.3D-01 26906 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26907 ----- ------------ --------------- ----- ------------ --------------- 26908 4 0.671645 1 Kr s 3 0.476181 1 Kr s 26909 5 -0.440849 1 Kr s 2 0.172858 1 Kr s 26910 26911 Vector 16 Occ=2.000000D+00 E=-3.850876D-01 26912 MO Center= 5.1D-17, 1.1D-16, -6.8D-16, r^2= 1.2D+00 26913 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26914 ----- ------------ --------------- ----- ------------ --------------- 26915 12 0.718074 1 Kr px 14 -0.514469 1 Kr pz 26916 9 0.334448 1 Kr px 11 -0.239618 1 Kr pz 26917 15 0.217166 1 Kr px 17 -0.155590 1 Kr pz 26918 26919 Vector 17 Occ=2.000000D+00 E=-3.850876D-01 26920 MO Center= -2.4D-16, -4.8D-17, -5.2D-16, r^2= 1.2D+00 26921 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26922 ----- ------------ --------------- ----- ------------ --------------- 26923 13 0.872445 1 Kr py 10 0.406348 1 Kr py 26924 16 0.263852 1 Kr py 26925 26926 Vector 18 Occ=2.000000D+00 E=-3.850876D-01 26927 MO Center= 1.1D-16, 1.3D-15, 1.3D-15, r^2= 1.2D+00 26928 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26929 ----- ------------ --------------- ----- ------------ --------------- 26930 14 0.713943 1 Kr pz 12 0.503264 1 Kr px 26931 11 0.332524 1 Kr pz 9 0.234399 1 Kr px 26932 17 0.215916 1 Kr pz 15 0.152201 1 Kr px 26933 26934 Vector 19 Occ=0.000000D+00 E= 3.002696D-01 26935 MO Center= 2.0D-17, -3.1D-17, -1.1D-14, r^2= 3.6D+00 26936 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26937 ----- ------------ --------------- ----- ------------ --------------- 26938 17 1.271877 1 Kr pz 14 -1.104747 1 Kr pz 26939 11 -0.362911 1 Kr pz 26940 26941 Vector 20 Occ=0.000000D+00 E= 3.002696D-01 26942 MO Center= -2.0D-13, -1.2D-14, -2.1D-15, r^2= 3.6D+00 26943 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26944 ----- ------------ --------------- ----- ------------ --------------- 26945 15 1.269671 1 Kr px 12 -1.102832 1 Kr px 26946 9 -0.362282 1 Kr px 26947 26948 Vector 21 Occ=0.000000D+00 E= 3.002696D-01 26949 MO Center= -3.6D-15, 6.3D-14, -2.9D-16, r^2= 3.6D+00 26950 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26951 ----- ------------ --------------- ----- ------------ --------------- 26952 16 1.269735 1 Kr py 13 -1.102887 1 Kr py 26953 10 -0.362300 1 Kr py 26954 26955 Vector 22 Occ=0.000000D+00 E= 3.052219D-01 26956 MO Center= 2.0D-13, -5.2D-14, 1.3D-14, r^2= 2.8D+00 26957 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26958 ----- ------------ --------------- ----- ------------ --------------- 26959 5 3.543059 1 Kr s 4 1.903006 1 Kr s 26960 24 -0.706340 1 Kr dxx 27 -0.706340 1 Kr dyy 26961 29 -0.706340 1 Kr dzz 3 -0.310757 1 Kr s 26962 2 0.193038 1 Kr s 26963 26964 Vector 23 Occ=0.000000D+00 E= 5.041148D-01 26965 MO Center= 9.3D-17, 1.8D-17, -2.4D-16, r^2= 1.2D+00 26966 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26967 ----- ------------ --------------- ----- ------------ --------------- 26968 26 1.647122 1 Kr dxz 28 0.450085 1 Kr dyz 26969 20 -0.366938 1 Kr dxz 29 -0.257696 1 Kr dzz 26970 26971 Vector 24 Occ=0.000000D+00 E= 5.041148D-01 26972 MO Center= 3.8D-16, -1.0D-15, 3.4D-16, r^2= 1.2D+00 26973 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26974 ----- ------------ --------------- ----- ------------ --------------- 26975 28 1.575951 1 Kr dyz 26 -0.425148 1 Kr dxz 26976 22 -0.351083 1 Kr dyz 24 0.333931 1 Kr dxx 26977 27 -0.332918 1 Kr dyy 26978 26979 Vector 25 Occ=0.000000D+00 E= 5.041148D-01 26980 MO Center= 1.5D-16, 3.5D-16, 1.1D-16, r^2= 1.2D+00 26981 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26982 ----- ------------ --------------- ----- ------------ --------------- 26983 25 1.429629 1 Kr dxy 27 0.557107 1 Kr dyy 26984 29 -0.387916 1 Kr dzz 19 -0.318486 1 Kr dxy 26985 26 -0.259198 1 Kr dxz 24 -0.169191 1 Kr dxx 26986 28 0.161256 1 Kr dyz 26987 26988 Vector 26 Occ=0.000000D+00 E= 5.041148D-01 26989 MO Center= 2.5D-16, 4.1D-16, 1.3D-16, r^2= 1.2D+00 26990 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26991 ----- ------------ --------------- ----- ------------ --------------- 26992 24 0.829756 1 Kr dxx 25 0.671497 1 Kr dxy 26993 27 -0.634293 1 Kr dyy 28 -0.632207 1 Kr dyz 26994 29 -0.195462 1 Kr dzz 18 -0.184849 1 Kr dxx 26995 26996 Vector 27 Occ=0.000000D+00 E= 5.041148D-01 26997 MO Center= 7.9D-17, -2.1D-16, -5.4D-16, r^2= 1.2D+00 26998 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26999 ----- ------------ --------------- ----- ------------ --------------- 27000 29 0.885192 1 Kr dzz 25 0.783255 1 Kr dxy 27001 24 -0.442383 1 Kr dxx 27 -0.442809 1 Kr dyy 27002 26 0.384326 1 Kr dxz 23 -0.197199 1 Kr dzz 27003 19 -0.174490 1 Kr dxy 27004 27005 Vector 28 Occ=0.000000D+00 E= 1.803426D+00 27006 MO Center= 2.9D-16, -8.5D-17, -7.8D-17, r^2= 1.7D+00 27007 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27008 ----- ------------ --------------- ----- ------------ --------------- 27009 5 4.035386 1 Kr s 24 -1.972752 1 Kr dxx 27010 27 -1.972752 1 Kr dyy 29 -1.972752 1 Kr dzz 27011 3 -0.944215 1 Kr s 4 -0.519636 1 Kr s 27012 2 -0.161618 1 Kr s 27013 27014 ----------------------- 27015 Performance information 27016 ----------------------- 27017 27018 Timer overhead = 2.00D-07 seconds/call 27019 27020 Nr. of calls CPU time (s) Wall time (s) GFlops 27021 --------------- ------------------- ------------------------------ ------------------- 27022Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 27023dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.54E-4 2.57E-4 2.58E-4 5.16E-5 0.0 0.0 0.0 27024dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 27025dft: xc 5 5 5 0.63 0.64 0.64 0.64 0.64 0.64 0.13 0.0 0.0 0.0 27026dft:xcrho 40 50 55 4.00E-2 4.12E-2 4.30E-2 3.89E-2 4.08E-2 4.29E-2 7.80E-4 0.0 0.0 0.0 27027dft:tabcd 40 50 55 5.30E-2 5.82E-2 6.30E-2 5.56E-2 5.84E-2 6.16E-2 1.12E-3 0.0 0.0 0.0 27028dft:ebf 40 50 55 3.00E-2 3.32E-2 3.50E-2 3.46E-2 3.67E-2 3.84E-2 6.98E-4 0.0 0.0 0.0 27029dft:excf 40 50 55 2.50E-2 2.72E-2 3.10E-2 2.64E-2 2.76E-2 2.86E-2 5.20E-4 0.0 0.0 0.0 27030dft:diag 6 6 6 1.00E-3 1.00E-3 1.00E-3 8.22E-4 8.23E-4 8.23E-4 1.37E-4 0.0 0.0 0.0 27031dft:vcoul 5 5 5 0.0 0.0 0.0 3.81E-5 4.03E-5 4.20E-5 8.39E-6 0.0 0.0 0.0 27032dft:bld12 5 5 5 1.00E-3 1.75E-3 2.00E-3 6.45E-4 6.46E-4 6.46E-4 1.29E-4 0.0 0.0 0.0 27033dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 2.13E-3 2.13E-3 2.14E-3 4.27E-4 0.0 0.0 0.0 27034dft:fockb 5 5 5 0.64 0.64 0.64 0.64 0.64 0.64 0.13 0.0 0.0 0.0 27035dft:dgemm 41 41 41 2.00E-3 2.00E-3 2.00E-3 1.60E-3 1.65E-3 1.67E-3 4.07E-5 0.0 0.0 0.0 27036dft:scfen 1 1 1 1.00E-3 2.25E-3 3.00E-3 4.41E-3 4.41E-3 4.41E-3 4.41E-3 0.0 0.0 0.0 27037dft:scf 1 1 1 0.77 0.77 0.78 0.78 0.78 0.78 0.78 0.0 0.0 0.0 27038dft:total 1 1 1 0.79 0.79 0.80 0.80 0.80 0.80 0.80 0.0 0.0 0.0 27039 27040 The average no. of pstat calls per process was 2.81D+02 27041 with a timing overhead of 5.62D-05s 27042 27043 27044 Task times cpu: 0.8s wall: 0.8s 27045 27046 27047 NWChem Input Module 27048 ------------------- 27049 27050 27051 27052 NWChem DFT Module 27053 ----------------- 27054 27055 27056 27057 27058 Summary of "ao basis" -> "ao basis" (cartesian) 27059 ------------------------------------------------------------------------------ 27060 Tag Description Shells Functions and Types 27061 ---------------- ------------------------------ ------ --------------------- 27062 Kr user specified 11 29 5s4p2d 27063 27064 27065 Caching 1-el integrals 27066 27067 General Information 27068 ------------------- 27069 SCF calculation type: DFT 27070 Wavefunction type: closed shell. 27071 No. of atoms : 1 27072 No. of electrons : 36 27073 Alpha electrons : 18 27074 Beta electrons : 18 27075 Charge : 0 27076 Spin multiplicity: 1 27077 Use of symmetry is: off; symmetry adaption is: off 27078 Maximum number of iterations: 30 27079 AO basis - number of functions: 29 27080 number of shells: 11 27081 Convergence on energy requested: 1.00D-06 27082 Convergence on density requested: 1.00D-05 27083 Convergence on gradient requested: 5.00D-04 27084 27085 XC Information 27086 -------------- 27087 Slater Exchange Functional 1.000 local 27088 VWN V Correlation Functional 1.000 local 27089 27090 Grid Information 27091 ---------------- 27092 Grid used for XC integration: medium 27093 Radial quadrature: Mura-Knowles 27094 Angular quadrature: Lebedev. 27095 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 27096 --- ---------- --------- --------- --------- 27097 Kr 1.15 112 5.0 590 27098 Grid pruning is: on 27099 Number of quadrature shells: 112 27100 Spatial weights used: Erf1 27101 27102 Convergence Information 27103 ----------------------- 27104 Convergence aids based upon iterative change in 27105 total energy or number of iterations. 27106 Levelshifting, if invoked, occurs when the 27107 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 27108 DIIS, if invoked, will attempt to extrapolate 27109 using up to (NFOCK): 10 stored Fock matrices. 27110 27111 Damping( 0%) Levelshifting(0.5) DIIS 27112 --------------- ------------------- --------------- 27113 dE on: start ASAP start 27114 dE off: 2 iters 30 iters 30 iters 27115 27116 27117 Screening Tolerance Information 27118 ------------------------------- 27119 Density screening/tol_rho: 1.00D-10 27120 AO Gaussian exp screening on grid/accAOfunc: 14 27121 CD Gaussian exp screening on grid/accCDfunc: 20 27122 XC Gaussian exp screening on grid/accXCfunc: 20 27123 Schwarz screening/accCoul: 1.00D-08 27124 27125 ================================== 27126 === Current Density Functional === 27127 ================================== 27128 27129 0.21000000 Hartree-Fock Exchange 27130 1.00000000 B97-2 (PJ Wilson, TJ Bradley, DJ Tozer, J.Chem.Phys. 115, 9233 (2001) doi:10.1063/1.1412605) 27131 27132 Superposition of Atomic Density Guess 27133 ------------------------------------- 27134 27135 Sum of atomic energies: -2751.43658543 27136 27137 Non-variational initial energy 27138 ------------------------------ 27139 27140 Total energy = -2751.436585 27141 1-e energy = -3827.731820 27142 2-e energy = 1076.295235 27143 HOMO = -0.525439 27144 LUMO = 0.441898 27145 27146 Time after variat. SCF: 54.8 27147 Time prior to 1st pass: 54.8 27148 27149 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 27150 Record size in doubles = 12289 No. of grid_pts per rec = 3070 27151 Max. records in memory = 7 Max. recs in file = 253312716 27152 27153 27154 Memory utilization after 1st SCF pass: 27155 Heap Space remaining (MW): 13.02 13016800 27156 Stack Space remaining (MW): 13.11 13106953 27157 27158 convergence iter energy DeltaE RMS-Dens Diis-err time 27159 ---------------- ----- ----------------- --------- --------- --------- ------ 27160 d= 0,ls=0.0,diis 1 -2753.9693161343 -2.75D+03 8.25D-03 5.89D-01 54.9 27161 d= 0,ls=0.0,diis 2 -2753.9722443424 -2.93D-03 3.49D-03 1.74D-03 55.0 27162 d= 0,ls=0.0,diis 3 -2753.9724425551 -1.98D-04 1.22D-03 8.00D-04 55.2 27163 d= 0,ls=0.0,diis 4 -2753.9725506352 -1.08D-04 4.81D-05 8.84D-07 55.3 27164 d= 0,ls=0.0,diis 5 -2753.9725507850 -1.50D-07 7.71D-07 3.90D-10 55.4 27165 27166 27167 Total DFT energy = -2753.972550784951 27168 One electron energy = -3828.510324382974 27169 Coulomb energy = 1170.684526652202 27170 Exchange-Corr. energy = -96.146753054180 27171 Nuclear repulsion energy = 0.000000000000 27172 27173 Numeric. integr. density = 35.999999987921 27174 27175 Total iterative time = 0.6s 27176 27177 27178 27179 DFT Final Molecular Orbital Analysis 27180 ------------------------------------ 27181 27182 Vector 8 Occ=2.000000D+00 E=-7.443617D+00 27183 MO Center= 1.8D-16, -2.8D-16, -3.2D-17, r^2= 9.7D-02 27184 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27185 ----- ------------ --------------- ----- ------------ --------------- 27186 10 0.999709 1 Kr py 11 0.437850 1 Kr pz 27187 7 -0.412162 1 Kr py 8 -0.180518 1 Kr pz 27188 27189 Vector 9 Occ=2.000000D+00 E=-7.443617D+00 27190 MO Center= -1.1D-16, 3.4D-16, 2.8D-16, r^2= 9.7D-02 27191 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27192 ----- ------------ --------------- ----- ------------ --------------- 27193 11 0.990888 1 Kr pz 10 -0.436796 1 Kr py 27194 8 -0.408526 1 Kr pz 7 0.180083 1 Kr py 27195 27196 Vector 10 Occ=2.000000D+00 E=-3.297083D+00 27197 MO Center= 1.0D-16, -9.1D-18, -2.0D-16, r^2= 1.1D-01 27198 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27199 ----- ------------ --------------- ----- ------------ --------------- 27200 20 1.714897 1 Kr dxz 27201 27202 Vector 11 Occ=2.000000D+00 E=-3.297083D+00 27203 MO Center= -5.8D-17, 5.2D-18, 1.1D-16, r^2= 1.1D-01 27204 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27205 ----- ------------ --------------- ----- ------------ --------------- 27206 22 1.512075 1 Kr dyz 19 -0.790151 1 Kr dxy 27207 27208 Vector 12 Occ=2.000000D+00 E=-3.297083D+00 27209 MO Center= 2.8D-17, 7.7D-17, -5.7D-18, r^2= 1.1D-01 27210 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27211 ----- ------------ --------------- ----- ------------ --------------- 27212 19 1.510924 1 Kr dxy 22 0.799025 1 Kr dyz 27213 27214 Vector 13 Occ=2.000000D+00 E=-3.297083D+00 27215 MO Center= -1.3D-16, -9.1D-17, -6.4D-17, r^2= 1.1D-01 27216 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27217 ----- ------------ --------------- ----- ------------ --------------- 27218 21 0.965478 1 Kr dyy 18 -0.669318 1 Kr dxx 27219 23 -0.296159 1 Kr dzz 19 0.150081 1 Kr dxy 27220 27221 Vector 14 Occ=2.000000D+00 E=-3.297083D+00 27222 MO Center= -4.9D-18, -1.0D-17, -1.0D-16, r^2= 1.1D-01 27223 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27224 ----- ------------ --------------- ----- ------------ --------------- 27225 23 0.936505 1 Kr dzz 18 -0.726794 1 Kr dxx 27226 21 -0.209712 1 Kr dyy 22 0.181479 1 Kr dyz 27227 19 -0.160473 1 Kr dxy 27228 27229 Vector 15 Occ=2.000000D+00 E=-8.952302D-01 27230 MO Center= -1.1D-15, -4.4D-16, 2.8D-15, r^2= 8.2D-01 27231 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27232 ----- ------------ --------------- ----- ------------ --------------- 27233 4 0.675316 1 Kr s 3 0.478195 1 Kr s 27234 5 -0.440516 1 Kr s 2 0.172582 1 Kr s 27235 27236 Vector 16 Occ=2.000000D+00 E=-3.860734D-01 27237 MO Center= 2.5D-15, 1.3D-16, -2.3D-15, r^2= 1.2D+00 27238 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27239 ----- ------------ --------------- ----- ------------ --------------- 27240 12 0.623554 1 Kr px 14 -0.570105 1 Kr pz 27241 9 0.288983 1 Kr px 13 0.280143 1 Kr py 27242 11 -0.264213 1 Kr pz 15 0.182725 1 Kr px 27243 17 -0.167063 1 Kr pz 27244 27245 Vector 17 Occ=2.000000D+00 E=-3.860734D-01 27246 MO Center= -1.1D-15, -1.3D-15, 1.0D-16, r^2= 1.2D+00 27247 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27248 ----- ------------ --------------- ----- ------------ --------------- 27249 14 0.659676 1 Kr pz 13 0.438356 1 Kr py 27250 12 0.406191 1 Kr px 11 0.305724 1 Kr pz 27251 10 0.203154 1 Kr py 17 0.193310 1 Kr pz 27252 9 0.188247 1 Kr px 27253 27254 Vector 18 Occ=2.000000D+00 E=-3.860734D-01 27255 MO Center= 8.0D-16, 3.2D-15, 2.1D-15, r^2= 1.2D+00 27256 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27257 ----- ------------ --------------- ----- ------------ --------------- 27258 13 0.722276 1 Kr py 12 -0.488374 1 Kr px 27259 10 0.334736 1 Kr py 9 -0.226335 1 Kr px 27260 16 0.211655 1 Kr py 14 -0.179242 1 Kr pz 27261 27262 Vector 19 Occ=0.000000D+00 E= 3.043578D-01 27263 MO Center= 1.6D-14, -1.6D-14, 3.6D-13, r^2= 3.6D+00 27264 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27265 ----- ------------ --------------- ----- ------------ --------------- 27266 17 1.270846 1 Kr pz 14 -1.098048 1 Kr pz 27267 11 -0.359161 1 Kr pz 27268 27269 Vector 20 Occ=0.000000D+00 E= 3.043578D-01 27270 MO Center= 8.8D-16, -1.3D-14, -6.7D-16, r^2= 3.6D+00 27271 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27272 ----- ------------ --------------- ----- ------------ --------------- 27273 16 1.268622 1 Kr py 13 -1.096127 1 Kr py 27274 10 -0.358533 1 Kr py 27275 27276 Vector 21 Occ=0.000000D+00 E= 3.043578D-01 27277 MO Center= -5.7D-14, -4.3D-15, 1.9D-15, r^2= 3.6D+00 27278 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27279 ----- ------------ --------------- ----- ------------ --------------- 27280 15 1.268950 1 Kr px 12 -1.096411 1 Kr px 27281 9 -0.358625 1 Kr px 27282 27283 Vector 22 Occ=0.000000D+00 E= 3.096860D-01 27284 MO Center= 4.1D-14, 3.3D-14, -3.6D-13, r^2= 2.8D+00 27285 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27286 ----- ------------ --------------- ----- ------------ --------------- 27287 5 3.523312 1 Kr s 4 1.904509 1 Kr s 27288 24 -0.696285 1 Kr dxx 27 -0.696285 1 Kr dyy 27289 29 -0.696285 1 Kr dzz 3 -0.307778 1 Kr s 27290 2 0.193351 1 Kr s 27291 27292 Vector 23 Occ=0.000000D+00 E= 5.035940D-01 27293 MO Center= -2.0D-15, -3.6D-16, 3.2D-16, r^2= 1.2D+00 27294 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27295 ----- ------------ --------------- ----- ------------ --------------- 27296 27 0.848536 1 Kr dyy 28 -0.850724 1 Kr dyz 27297 24 -0.665303 1 Kr dxx 21 -0.187608 1 Kr dyy 27298 22 0.188091 1 Kr dyz 29 -0.183233 1 Kr dzz 27299 27300 Vector 24 Occ=0.000000D+00 E= 5.035940D-01 27301 MO Center= -6.7D-16, -1.1D-15, -2.6D-15, r^2= 1.2D+00 27302 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27303 ----- ------------ --------------- ----- ------------ --------------- 27304 28 1.221123 1 Kr dyz 26 -1.056512 1 Kr dxz 27305 24 -0.362618 1 Kr dxx 27 0.330825 1 Kr dyy 27306 22 -0.269985 1 Kr dyz 20 0.233590 1 Kr dxz 27307 25 -0.158146 1 Kr dxy 27308 27309 Vector 25 Occ=0.000000D+00 E= 5.035940D-01 27310 MO Center= 6.0D-16, -1.2D-15, 6.5D-16, r^2= 1.2D+00 27311 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27312 ----- ------------ --------------- ----- ------------ --------------- 27313 25 1.134811 1 Kr dxy 26 -1.001510 1 Kr dxz 27314 28 -0.618931 1 Kr dyz 29 0.360983 1 Kr dzz 27315 27 -0.293898 1 Kr dyy 19 -0.250902 1 Kr dxy 27316 20 0.221430 1 Kr dxz 27317 27318 Vector 26 Occ=0.000000D+00 E= 5.035940D-01 27319 MO Center= 6.4D-16, 1.4D-15, 6.8D-18, r^2= 1.2D+00 27320 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27321 ----- ------------ --------------- ----- ------------ --------------- 27322 25 1.166777 1 Kr dxy 29 -0.699223 1 Kr dzz 27323 28 0.454419 1 Kr dyz 24 0.350903 1 Kr dxx 27324 27 0.348320 1 Kr dyy 26 0.285749 1 Kr dxz 27325 19 -0.257969 1 Kr dxy 23 0.154595 1 Kr dzz 27326 27327 Vector 27 Occ=0.000000D+00 E= 5.035940D-01 27328 MO Center= -5.8D-16, -8.5D-17, -2.2D-16, r^2= 1.2D+00 27329 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27330 ----- ------------ --------------- ----- ------------ --------------- 27331 26 0.956724 1 Kr dxz 25 0.664860 1 Kr dxy 27332 29 0.620441 1 Kr dzz 24 -0.580519 1 Kr dxx 27333 28 0.558407 1 Kr dyz 20 -0.211527 1 Kr dxz 27334 27335 Vector 28 Occ=0.000000D+00 E= 1.800417D+00 27336 MO Center= -2.1D-16, -8.5D-17, -1.1D-16, r^2= 1.7D+00 27337 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27338 ----- ------------ --------------- ----- ------------ --------------- 27339 5 4.052363 1 Kr s 24 -1.976169 1 Kr dxx 27340 27 -1.976169 1 Kr dyy 29 -1.976169 1 Kr dzz 27341 3 -0.945173 1 Kr s 4 -0.508638 1 Kr s 27342 2 -0.159700 1 Kr s 27343 27344 ----------------------- 27345 Performance information 27346 ----------------------- 27347 27348 Timer overhead = 3.00D-07 seconds/call 27349 27350 Nr. of calls CPU time (s) Wall time (s) GFlops 27351 --------------- ------------------- ------------------------------ ------------------- 27352Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 27353dft: 1-e 5 5 5 0.0 0.0 0.0 2.44E-4 2.45E-4 2.47E-4 4.94E-5 0.0 0.0 0.0 27354dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 27355dft: xc 5 5 5 0.64 0.64 0.64 0.64 0.64 0.64 0.13 0.0 0.0 0.0 27356dft:xcrho 45 50 60 4.00E-2 4.20E-2 4.50E-2 3.92E-2 4.11E-2 4.33E-2 7.22E-4 0.0 0.0 0.0 27357dft:tabcd 45 50 60 5.20E-2 5.80E-2 6.20E-2 5.57E-2 5.83E-2 6.10E-2 1.02E-3 0.0 0.0 0.0 27358dft:ebf 45 50 60 3.20E-2 3.52E-2 3.90E-2 3.46E-2 3.67E-2 3.89E-2 6.48E-4 0.0 0.0 0.0 27359dft:excf 45 50 60 2.60E-2 2.85E-2 3.20E-2 2.60E-2 2.77E-2 2.93E-2 4.89E-4 0.0 0.0 0.0 27360dft:diag 6 6 6 9.99E-4 1.00E-3 1.00E-3 8.10E-4 8.10E-4 8.11E-4 1.35E-4 0.0 0.0 0.0 27361dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.89E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 27362dft:bld12 5 5 5 2.00E-3 2.00E-3 2.00E-3 6.45E-4 6.46E-4 6.46E-4 1.29E-4 0.0 0.0 0.0 27363dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 2.14E-3 2.14E-3 2.14E-3 4.29E-4 0.0 0.0 0.0 27364dft:fockb 5 5 5 0.64 0.64 0.64 0.64 0.64 0.64 0.13 0.0 0.0 0.0 27365dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 1.60E-3 1.65E-3 1.67E-3 4.07E-5 0.0 0.0 0.0 27366dft:scfen 1 1 1 2.00E-3 3.25E-3 4.00E-3 4.47E-3 4.47E-3 4.47E-3 4.47E-3 0.0 0.0 0.0 27367dft:scf 1 1 1 0.77 0.77 0.78 0.78 0.78 0.78 0.78 0.0 0.0 0.0 27368dft:total 1 1 1 0.79 0.79 0.80 0.80 0.80 0.80 0.80 0.0 0.0 0.0 27369 27370 The average no. of pstat calls per process was 2.81D+02 27371 with a timing overhead of 8.43D-05s 27372 27373 27374 Task times cpu: 0.8s wall: 0.8s 27375 27376 27377 NWChem Input Module 27378 ------------------- 27379 27380 27381 27382 NWChem DFT Module 27383 ----------------- 27384 27385 27386 27387 27388 Summary of "ao basis" -> "ao basis" (cartesian) 27389 ------------------------------------------------------------------------------ 27390 Tag Description Shells Functions and Types 27391 ---------------- ------------------------------ ------ --------------------- 27392 Kr user specified 11 29 5s4p2d 27393 27394 27395 Caching 1-el integrals 27396 27397 General Information 27398 ------------------- 27399 SCF calculation type: DFT 27400 Wavefunction type: closed shell. 27401 No. of atoms : 1 27402 No. of electrons : 36 27403 Alpha electrons : 18 27404 Beta electrons : 18 27405 Charge : 0 27406 Spin multiplicity: 1 27407 Use of symmetry is: off; symmetry adaption is: off 27408 Maximum number of iterations: 30 27409 AO basis - number of functions: 29 27410 number of shells: 11 27411 Convergence on energy requested: 1.00D-06 27412 Convergence on density requested: 1.00D-05 27413 Convergence on gradient requested: 5.00D-04 27414 27415 XC Information 27416 -------------- 27417 Slater Exchange Functional 1.000 local 27418 VWN V Correlation Functional 1.000 local 27419 27420 Grid Information 27421 ---------------- 27422 Grid used for XC integration: medium 27423 Radial quadrature: Mura-Knowles 27424 Angular quadrature: Lebedev. 27425 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 27426 --- ---------- --------- --------- --------- 27427 Kr 1.15 112 5.0 590 27428 Grid pruning is: on 27429 Number of quadrature shells: 112 27430 Spatial weights used: Erf1 27431 27432 Convergence Information 27433 ----------------------- 27434 Convergence aids based upon iterative change in 27435 total energy or number of iterations. 27436 Levelshifting, if invoked, occurs when the 27437 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 27438 DIIS, if invoked, will attempt to extrapolate 27439 using up to (NFOCK): 10 stored Fock matrices. 27440 27441 Damping( 0%) Levelshifting(0.5) DIIS 27442 --------------- ------------------- --------------- 27443 dE on: start ASAP start 27444 dE off: 2 iters 30 iters 30 iters 27445 27446 27447 Screening Tolerance Information 27448 ------------------------------- 27449 Density screening/tol_rho: 1.00D-10 27450 AO Gaussian exp screening on grid/accAOfunc: 14 27451 CD Gaussian exp screening on grid/accCDfunc: 20 27452 XC Gaussian exp screening on grid/accXCfunc: 20 27453 Schwarz screening/accCoul: 1.00D-08 27454 27455 ================================== 27456 === Current Density Functional === 27457 ================================== 27458 27459 0.26928800 Hartree-Fock Exchange 27460 1.00000000 B97-3 (TW Keal, DJ Tozer, J.Chem.Phys. 123, 121103 (2005) doi:10.1063/1.2061227) 27461 27462 Superposition of Atomic Density Guess 27463 ------------------------------------- 27464 27465 Sum of atomic energies: -2751.43658543 27466 27467 Non-variational initial energy 27468 ------------------------------ 27469 27470 Total energy = -2751.436585 27471 1-e energy = -3827.731820 27472 2-e energy = 1076.295235 27473 HOMO = -0.525439 27474 LUMO = 0.441898 27475 27476 Time after variat. SCF: 55.6 27477 Time prior to 1st pass: 55.6 27478 27479 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 27480 Record size in doubles = 12289 No. of grid_pts per rec = 3070 27481 Max. records in memory = 7 Max. recs in file = 253312716 27482 27483 27484 Memory utilization after 1st SCF pass: 27485 Heap Space remaining (MW): 13.02 13016800 27486 Stack Space remaining (MW): 13.11 13106953 27487 27488 convergence iter energy DeltaE RMS-Dens Diis-err time 27489 ---------------- ----- ----------------- --------- --------- --------- ------ 27490 d= 0,ls=0.0,diis 1 -2753.0060266466 -2.75D+03 6.75D-03 3.99D-01 55.7 27491 d= 0,ls=0.0,diis 2 -2753.0085817338 -2.56D-03 1.29D-03 2.73D-04 55.8 27492 d= 0,ls=0.0,diis 3 -2753.0086186184 -3.69D-05 4.18D-04 7.34D-05 56.0 27493 d= 0,ls=0.0,diis 4 -2753.0086289083 -1.03D-05 2.75D-05 6.52D-07 56.1 27494 d= 0,ls=0.0,diis 5 -2753.0086289607 -5.24D-08 1.29D-06 8.67D-10 56.2 27495 27496 27497 Total DFT energy = -2753.008628960695 27498 One electron energy = -3827.890319024206 27499 Coulomb energy = 1170.037723093089 27500 Exchange-Corr. energy = -95.156033029578 27501 Nuclear repulsion energy = 0.000000000000 27502 27503 Numeric. integr. density = 35.999999987413 27504 27505 Total iterative time = 0.7s 27506 27507 27508 27509 DFT Final Molecular Orbital Analysis 27510 ------------------------------------ 27511 27512 Vector 8 Occ=2.000000D+00 E=-7.481982D+00 27513 MO Center= -6.3D-17, 1.2D-16, -2.6D-16, r^2= 9.7D-02 27514 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27515 ----- ------------ --------------- ----- ------------ --------------- 27516 9 0.976227 1 Kr px 11 -0.476404 1 Kr pz 27517 6 -0.402872 1 Kr px 8 0.196604 1 Kr pz 27518 27519 Vector 9 Occ=2.000000D+00 E=-7.481982D+00 27520 MO Center= 1.2D-16, -7.6D-17, -4.6D-17, r^2= 9.7D-02 27521 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27522 ----- ------------ --------------- ----- ------------ --------------- 27523 11 0.980542 1 Kr pz 9 0.467666 1 Kr px 27524 8 -0.404653 1 Kr pz 6 -0.192998 1 Kr px 27525 27526 Vector 10 Occ=2.000000D+00 E=-3.310067D+00 27527 MO Center= -1.7D-17, 2.0D-18, -1.2D-17, r^2= 1.1D-01 27528 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27529 ----- ------------ --------------- ----- ------------ --------------- 27530 20 1.291404 1 Kr dxz 18 -0.626963 1 Kr dxx 27531 23 0.472272 1 Kr dzz 21 0.154690 1 Kr dyy 27532 27533 Vector 11 Occ=2.000000D+00 E=-3.310067D+00 27534 MO Center= -5.3D-17, 1.4D-17, 1.4D-16, r^2= 1.1D-01 27535 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27536 ----- ------------ --------------- ----- ------------ --------------- 27537 20 1.092917 1 Kr dxz 23 -0.689814 1 Kr dzz 27538 18 0.631712 1 Kr dxx 27539 27540 Vector 12 Occ=2.000000D+00 E=-3.310067D+00 27541 MO Center= -3.7D-17, -1.5D-17, -3.1D-17, r^2= 1.1D-01 27542 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27543 ----- ------------ --------------- ----- ------------ --------------- 27544 21 0.926448 1 Kr dyy 22 -0.547974 1 Kr dyz 27545 23 -0.503824 1 Kr dzz 18 -0.422625 1 Kr dxx 27546 20 -0.287807 1 Kr dxz 27547 27548 Vector 13 Occ=2.000000D+00 E=-3.310067D+00 27549 MO Center= 5.8D-18, -1.1D-17, -8.0D-18, r^2= 1.1D-01 27550 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27551 ----- ------------ --------------- ----- ------------ --------------- 27552 22 1.608904 1 Kr dyz 21 0.312402 1 Kr dyy 27553 19 0.282060 1 Kr dxy 23 -0.185216 1 Kr dzz 27554 27555 Vector 14 Occ=2.000000D+00 E=-3.310067D+00 27556 MO Center= -1.5D-16, 2.3D-17, 2.3D-17, r^2= 1.1D-01 27557 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27558 ----- ------------ --------------- ----- ------------ --------------- 27559 19 1.692394 1 Kr dxy 22 -0.257217 1 Kr dyz 27560 27561 Vector 15 Occ=2.000000D+00 E=-9.151373D-01 27562 MO Center= 2.3D-16, 3.3D-16, 3.1D-17, r^2= 8.3D-01 27563 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27564 ----- ------------ --------------- ----- ------------ --------------- 27565 4 0.668338 1 Kr s 3 0.472083 1 Kr s 27566 5 -0.437805 1 Kr s 2 0.172023 1 Kr s 27567 27568 Vector 16 Occ=2.000000D+00 E=-3.985854D-01 27569 MO Center= -6.7D-18, 3.3D-16, -2.7D-17, r^2= 1.2D+00 27570 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27571 ----- ------------ --------------- ----- ------------ --------------- 27572 14 0.855250 1 Kr pz 11 0.397610 1 Kr pz 27573 17 0.257206 1 Kr pz 12 0.184053 1 Kr px 27574 27575 Vector 17 Occ=2.000000D+00 E=-3.985854D-01 27576 MO Center= -3.0D-16, -2.2D-17, -6.0D-17, r^2= 1.2D+00 27577 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27578 ----- ------------ --------------- ----- ------------ --------------- 27579 12 0.849962 1 Kr px 9 0.395152 1 Kr px 27580 15 0.255616 1 Kr px 13 0.196337 1 Kr py 27581 14 -0.151579 1 Kr pz 27582 27583 Vector 18 Occ=2.000000D+00 E=-3.985854D-01 27584 MO Center= 2.9D-16, -2.1D-17, 1.2D-17, r^2= 1.2D+00 27585 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27586 ----- ------------ --------------- ----- ------------ --------------- 27587 13 0.852514 1 Kr py 10 0.396338 1 Kr py 27588 16 0.256384 1 Kr py 14 0.171845 1 Kr pz 27589 12 -0.166280 1 Kr px 27590 27591 Vector 19 Occ=0.000000D+00 E= 3.117406D-01 27592 MO Center= -1.8D-13, -1.6D-13, -3.1D-14, r^2= 2.8D+00 27593 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27594 ----- ------------ --------------- ----- ------------ --------------- 27595 5 3.567241 1 Kr s 4 1.900590 1 Kr s 27596 24 -0.718508 1 Kr dxx 27 -0.718508 1 Kr dyy 27597 29 -0.718508 1 Kr dzz 3 -0.315868 1 Kr s 27598 2 0.191983 1 Kr s 27599 27600 Vector 20 Occ=0.000000D+00 E= 3.137480D-01 27601 MO Center= 1.7D-14, 6.3D-14, -7.9D-14, r^2= 3.6D+00 27602 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27603 ----- ------------ --------------- ----- ------------ --------------- 27604 17 0.980353 1 Kr pz 14 -0.850728 1 Kr pz 27605 16 -0.783838 1 Kr py 13 0.680197 1 Kr py 27606 11 -0.279017 1 Kr pz 10 0.223087 1 Kr py 27607 15 -0.207332 1 Kr px 12 0.179918 1 Kr px 27608 27609 Vector 21 Occ=0.000000D+00 E= 3.137480D-01 27610 MO Center= -2.5D-14, 7.5D-14, 5.4D-14, r^2= 3.6D+00 27611 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27612 ----- ------------ --------------- ----- ------------ --------------- 27613 16 0.992635 1 Kr py 13 -0.861386 1 Kr py 27614 17 0.723705 1 Kr pz 14 -0.628015 1 Kr pz 27615 15 -0.330766 1 Kr px 12 0.287031 1 Kr px 27616 10 -0.282512 1 Kr py 11 -0.205973 1 Kr pz 27617 27618 Vector 22 Occ=0.000000D+00 E= 3.137480D-01 27619 MO Center= 1.8D-13, 2.1D-14, 5.5D-14, r^2= 3.6D+00 27620 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27621 ----- ------------ --------------- ----- ------------ --------------- 27622 15 1.210821 1 Kr px 12 -1.050723 1 Kr px 27623 17 0.365566 1 Kr pz 9 -0.344610 1 Kr px 27624 14 -0.317230 1 Kr pz 27625 27626 Vector 23 Occ=0.000000D+00 E= 5.156489D-01 27627 MO Center= -5.8D-17, -2.2D-16, -1.5D-16, r^2= 1.2D+00 27628 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27629 ----- ------------ --------------- ----- ------------ --------------- 27630 26 1.310677 1 Kr dxz 27 -0.611381 1 Kr dyy 27631 24 0.537911 1 Kr dxx 20 -0.291159 1 Kr dxz 27632 25 0.238073 1 Kr dxy 27633 27634 Vector 24 Occ=0.000000D+00 E= 5.156489D-01 27635 MO Center= 1.4D-16, 3.1D-17, 8.0D-17, r^2= 1.2D+00 27636 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27637 ----- ------------ --------------- ----- ------------ --------------- 27638 24 0.863032 1 Kr dxx 26 -0.813217 1 Kr dxz 27639 29 -0.665683 1 Kr dzz 27 -0.197349 1 Kr dyy 27640 18 -0.191717 1 Kr dxx 20 0.180651 1 Kr dxz 27641 27642 Vector 25 Occ=0.000000D+00 E= 5.156489D-01 27643 MO Center= -2.5D-17, -8.6D-17, 7.8D-17, r^2= 1.2D+00 27644 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27645 ----- ------------ --------------- ----- ------------ --------------- 27646 26 0.818590 1 Kr dxz 27 0.790499 1 Kr dyy 27647 29 -0.767311 1 Kr dzz 20 -0.181845 1 Kr dxz 27648 21 -0.175604 1 Kr dyy 23 0.170453 1 Kr dzz 27649 27650 Vector 26 Occ=0.000000D+00 E= 5.156489D-01 27651 MO Center= -3.8D-18, -3.5D-16, 6.3D-17, r^2= 1.2D+00 27652 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27653 ----- ------------ --------------- ----- ------------ --------------- 27654 28 1.740716 1 Kr dyz 22 -0.386689 1 Kr dyz 27655 25 0.286317 1 Kr dxy 27656 27657 Vector 27 Occ=0.000000D+00 E= 5.156489D-01 27658 MO Center= 1.1D-17, -2.2D-16, 3.4D-17, r^2= 1.2D+00 27659 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27660 ----- ------------ --------------- ----- ------------ --------------- 27661 25 1.721802 1 Kr dxy 19 -0.382487 1 Kr dxy 27662 28 -0.275307 1 Kr dyz 26 -0.252416 1 Kr dxz 27663 27664 Vector 28 Occ=0.000000D+00 E= 1.827810D+00 27665 MO Center= 1.2D-16, 8.3D-17, -6.5D-17, r^2= 1.7D+00 27666 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27667 ----- ------------ --------------- ----- ------------ --------------- 27668 5 4.014305 1 Kr s 24 -1.968252 1 Kr dxx 27669 27 -1.968252 1 Kr dyy 29 -1.968252 1 Kr dzz 27670 3 -0.943431 1 Kr s 4 -0.532466 1 Kr s 27671 2 -0.162613 1 Kr s 27672 27673 ----------------------- 27674 Performance information 27675 ----------------------- 27676 27677 Timer overhead = 2.00D-07 seconds/call 27678 27679 Nr. of calls CPU time (s) Wall time (s) GFlops 27680 --------------- ------------------- ------------------------------ ------------------- 27681Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 27682dft: 1-e 5 5 5 0.0 0.0 0.0 2.47E-4 2.47E-4 2.48E-4 4.97E-5 0.0 0.0 0.0 27683dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 27684dft: xc 5 5 5 0.65 0.65 0.65 0.65 0.65 0.65 0.13 0.0 0.0 0.0 27685dft:xcrho 45 50 55 3.70E-2 3.87E-2 4.00E-2 3.91E-2 4.10E-2 4.30E-2 7.82E-4 0.0 0.0 0.0 27686dft:tabcd 45 50 55 5.60E-2 5.87E-2 6.20E-2 5.49E-2 5.79E-2 6.03E-2 1.10E-3 0.0 0.0 0.0 27687dft:ebf 45 50 55 3.40E-2 3.57E-2 3.90E-2 3.48E-2 3.66E-2 3.84E-2 6.98E-4 0.0 0.0 0.0 27688dft:excf 45 50 55 3.70E-2 3.85E-2 4.20E-2 3.72E-2 3.92E-2 4.16E-2 7.57E-4 0.0 0.0 0.0 27689dft:diag 6 6 6 9.99E-4 1.00E-3 1.00E-3 8.28E-4 8.29E-4 8.31E-4 1.39E-4 0.0 0.0 0.0 27690dft:vcoul 5 5 5 9.99E-4 1.00E-3 1.00E-3 4.48E-5 4.70E-5 4.91E-5 9.82E-6 0.0 0.0 0.0 27691dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 6.38E-4 6.40E-4 6.41E-4 1.28E-4 0.0 0.0 0.0 27692dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.12E-3 2.12E-3 2.13E-3 4.25E-4 0.0 0.0 0.0 27693dft:fockb 5 5 5 0.65 0.65 0.65 0.65 0.65 0.65 0.13 0.0 0.0 0.0 27694dft:dgemm 41 41 41 4.00E-3 4.75E-3 5.00E-3 1.62E-3 1.67E-3 1.69E-3 4.13E-5 0.0 0.0 0.0 27695dft:scfen 1 1 1 2.00E-3 3.50E-3 5.00E-3 4.45E-3 4.45E-3 4.45E-3 4.45E-3 0.0 0.0 0.0 27696dft:scf 1 1 1 0.78 0.79 0.79 0.79 0.79 0.79 0.79 0.0 0.0 0.0 27697dft:total 1 1 1 0.80 0.81 0.81 0.82 0.82 0.82 0.82 0.0 0.0 0.0 27698 27699 The average no. of pstat calls per process was 2.81D+02 27700 with a timing overhead of 5.62D-05s 27701 27702 27703 Task times cpu: 0.8s wall: 0.8s 27704 27705 27706 NWChem Input Module 27707 ------------------- 27708 27709 27710 27711 NWChem DFT Module 27712 ----------------- 27713 27714 27715 27716 27717 Summary of "ao basis" -> "ao basis" (cartesian) 27718 ------------------------------------------------------------------------------ 27719 Tag Description Shells Functions and Types 27720 ---------------- ------------------------------ ------ --------------------- 27721 Kr user specified 11 29 5s4p2d 27722 27723 27724 Caching 1-el integrals 27725 27726 General Information 27727 ------------------- 27728 SCF calculation type: DFT 27729 Wavefunction type: closed shell. 27730 No. of atoms : 1 27731 No. of electrons : 36 27732 Alpha electrons : 18 27733 Beta electrons : 18 27734 Charge : 0 27735 Spin multiplicity: 1 27736 Use of symmetry is: off; symmetry adaption is: off 27737 Maximum number of iterations: 30 27738 AO basis - number of functions: 29 27739 number of shells: 11 27740 Convergence on energy requested: 1.00D-06 27741 Convergence on density requested: 1.00D-05 27742 Convergence on gradient requested: 5.00D-04 27743 27744 XC Information 27745 -------------- 27746 Slater Exchange Functional 1.000 local 27747 VWN V Correlation Functional 1.000 local 27748 27749 Grid Information 27750 ---------------- 27751 Grid used for XC integration: medium 27752 Radial quadrature: Mura-Knowles 27753 Angular quadrature: Lebedev. 27754 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 27755 --- ---------- --------- --------- --------- 27756 Kr 1.15 112 5.0 590 27757 Grid pruning is: on 27758 Number of quadrature shells: 112 27759 Spatial weights used: Erf1 27760 27761 Convergence Information 27762 ----------------------- 27763 Convergence aids based upon iterative change in 27764 total energy or number of iterations. 27765 Levelshifting, if invoked, occurs when the 27766 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 27767 DIIS, if invoked, will attempt to extrapolate 27768 using up to (NFOCK): 10 stored Fock matrices. 27769 27770 Damping( 0%) Levelshifting(0.5) DIIS 27771 --------------- ------------------- --------------- 27772 dE on: start ASAP start 27773 dE off: 2 iters 30 iters 30 iters 27774 27775 27776 Screening Tolerance Information 27777 ------------------------------- 27778 Density screening/tol_rho: 1.00D-10 27779 AO Gaussian exp screening on grid/accAOfunc: 14 27780 CD Gaussian exp screening on grid/accCDfunc: 20 27781 XC Gaussian exp screening on grid/accXCfunc: 20 27782 Schwarz screening/accCoul: 1.00D-08 27783 27784 ================================== 27785 === Current Density Functional === 27786 ================================== 27787 27788 1.00000000 B97-D (S Grimme, J.Comp.Chem. 27, 1787 (2006) doi:10.1002/jcc.20495) 27789 GRIMME D2 Correction type 27790 1.25000000 C6 coefficient 27791 20.00000000 Alpha damping parameter 27792 27793 Superposition of Atomic Density Guess 27794 ------------------------------------- 27795 27796 Sum of atomic energies: -2751.43658543 27797 27798 Non-variational initial energy 27799 ------------------------------ 27800 27801 Total energy = -2751.436585 27802 1-e energy = -3827.731820 27803 2-e energy = 1076.295235 27804 HOMO = -0.525439 27805 LUMO = 0.441898 27806 27807 Time after variat. SCF: 56.4 27808 Time prior to 1st pass: 56.4 27809 27810 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 27811 Record size in doubles = 12289 No. of grid_pts per rec = 3070 27812 Max. records in memory = 7 Max. recs in file = 253312716 27813 27814 27815 Memory utilization after 1st SCF pass: 27816 Heap Space remaining (MW): 13.02 13016800 27817 Stack Space remaining (MW): 13.11 13106953 27818 27819 convergence iter energy DeltaE RMS-Dens Diis-err time 27820 ---------------- ----- ----------------- --------- --------- --------- ------ 27821 d= 0,ls=0.0,diis 1 -2754.6728033654 -2.75D+03 1.16D-02 1.30D+00 56.5 27822 d= 0,ls=0.0,diis 2 -2754.6771641660 -4.36D-03 7.18D-03 6.02D-03 56.6 27823 d= 0,ls=0.0,diis 3 -2754.6775595530 -3.95D-04 3.01D-03 4.30D-03 56.7 27824 d= 0,ls=0.0,diis 4 -2754.6781844406 -6.25D-04 9.04D-05 2.51D-06 56.8 27825 d= 0,ls=0.0,diis 5 -2754.6781849178 -4.77D-07 1.16D-06 3.49D-10 57.0 27826 27827 27828 Total DFT energy = -2754.678184917783 27829 One electron energy = -3828.854092309052 27830 Coulomb energy = 1171.039448752598 27831 Exchange-Corr. energy = -96.863541361329 27832 Nuclear repulsion energy = 0.000000000000 27833 27834 Numeric. integr. density = 35.999999988071 27835 27836 Total iterative time = 0.6s 27837 27838 27839 27840 DFT Final Molecular Orbital Analysis 27841 ------------------------------------ 27842 27843 Vector 8 Occ=2.000000D+00 E=-7.213215D+00 27844 MO Center= 9.5D-17, 1.4D-16, -1.3D-16, r^2= 9.7D-02 27845 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27846 ----- ------------ --------------- ----- ------------ --------------- 27847 9 0.748749 1 Kr px 10 -0.572850 1 Kr py 27848 11 -0.550077 1 Kr pz 6 -0.308347 1 Kr px 27849 7 0.235909 1 Kr py 8 0.226531 1 Kr pz 27850 27851 Vector 9 Occ=2.000000D+00 E=-7.213215D+00 27852 MO Center= 2.8D-17, -1.4D-16, 2.4D-16, r^2= 9.7D-02 27853 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27854 ----- ------------ --------------- ----- ------------ --------------- 27855 9 0.777077 1 Kr px 11 0.669993 1 Kr pz 27856 10 0.372328 1 Kr py 6 -0.320013 1 Kr px 27857 8 -0.275913 1 Kr pz 7 -0.153330 1 Kr py 27858 27859 Vector 10 Occ=2.000000D+00 E=-3.170469D+00 27860 MO Center= -1.0D-17, 1.1D-17, 4.8D-17, r^2= 1.1D-01 27861 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27862 ----- ------------ --------------- ----- ------------ --------------- 27863 20 1.612125 1 Kr dxz 19 0.514255 1 Kr dxy 27864 18 -0.158813 1 Kr dxx 27865 27866 Vector 11 Occ=2.000000D+00 E=-3.170469D+00 27867 MO Center= -3.0D-17, -1.1D-16, 7.8D-18, r^2= 1.1D-01 27868 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27869 ----- ------------ --------------- ----- ------------ --------------- 27870 19 1.142173 1 Kr dxy 21 -0.655621 1 Kr dyy 27871 18 0.580565 1 Kr dxx 22 0.306249 1 Kr dyz 27872 20 -0.152718 1 Kr dxz 27873 27874 Vector 12 Occ=2.000000D+00 E=-3.170469D+00 27875 MO Center= -4.2D-17, 1.5D-16, -1.8D-17, r^2= 1.1D-01 27876 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27877 ----- ------------ --------------- ----- ------------ --------------- 27878 19 1.014915 1 Kr dxy 21 0.593904 1 Kr dyy 27879 20 -0.571947 1 Kr dxz 22 0.556117 1 Kr dyz 27880 18 -0.542980 1 Kr dxx 27881 27882 Vector 13 Occ=2.000000D+00 E=-3.170469D+00 27883 MO Center= 5.1D-17, 4.0D-17, -9.7D-17, r^2= 1.1D-01 27884 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27885 ----- ------------ --------------- ----- ------------ --------------- 27886 22 1.597872 1 Kr dyz 19 -0.605162 1 Kr dxy 27887 27888 Vector 14 Occ=2.000000D+00 E=-3.170469D+00 27889 MO Center= 1.3D-16, 2.7D-17, -1.4D-16, r^2= 1.1D-01 27890 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27891 ----- ------------ --------------- ----- ------------ --------------- 27892 23 0.990179 1 Kr dzz 18 -0.569597 1 Kr dxx 27893 21 -0.420582 1 Kr dyy 27894 27895 Vector 15 Occ=2.000000D+00 E=-8.180043D-01 27896 MO Center= 6.9D-16, -1.2D-16, 1.6D-16, r^2= 8.2D-01 27897 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27898 ----- ------------ --------------- ----- ------------ --------------- 27899 4 0.687085 1 Kr s 3 0.483585 1 Kr s 27900 5 -0.447790 1 Kr s 2 0.175033 1 Kr s 27901 27902 Vector 16 Occ=2.000000D+00 E=-3.411163D-01 27903 MO Center= -2.9D-16, -4.4D-16, -4.5D-16, r^2= 1.2D+00 27904 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27905 ----- ------------ --------------- ----- ------------ --------------- 27906 14 0.617146 1 Kr pz 13 0.557687 1 Kr py 27907 12 0.320818 1 Kr px 11 0.285973 1 Kr pz 27908 10 0.258421 1 Kr py 17 0.179444 1 Kr pz 27909 16 0.162156 1 Kr py 27910 27911 Vector 17 Occ=2.000000D+00 E=-3.411163D-01 27912 MO Center= -1.8D-16, 1.1D-15, -2.3D-16, r^2= 1.2D+00 27913 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27914 ----- ------------ --------------- ----- ------------ --------------- 27915 12 0.721076 1 Kr px 14 -0.504313 1 Kr pz 27916 9 0.334132 1 Kr px 11 -0.233688 1 Kr pz 27917 15 0.209663 1 Kr px 27918 27919 Vector 18 Occ=2.000000D+00 E=-3.411163D-01 27920 MO Center= -9.4D-16, 1.4D-15, -7.6D-16, r^2= 1.2D+00 27921 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27922 ----- ------------ --------------- ----- ------------ --------------- 27923 13 0.680637 1 Kr py 12 -0.414649 1 Kr px 27924 14 -0.399510 1 Kr pz 10 0.315393 1 Kr py 27925 16 0.197905 1 Kr py 9 -0.192140 1 Kr px 27926 11 -0.185124 1 Kr pz 27927 27928 Vector 19 Occ=0.000000D+00 E= 2.695152D-01 27929 MO Center= -7.4D-15, 1.9D-14, 2.8D-15, r^2= 3.6D+00 27930 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27931 ----- ------------ --------------- ----- ------------ --------------- 27932 16 1.161926 1 Kr py 13 -1.002646 1 Kr py 27933 15 -0.500940 1 Kr px 12 0.432269 1 Kr px 27934 10 -0.327934 1 Kr py 27935 27936 Vector 20 Occ=0.000000D+00 E= 2.695152D-01 27937 MO Center= -9.2D-15, -2.5D-15, -8.4D-15, r^2= 3.6D+00 27938 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27939 ----- ------------ --------------- ----- ------------ --------------- 27940 15 0.900042 1 Kr px 17 0.856310 1 Kr pz 27941 12 -0.776662 1 Kr px 14 -0.738925 1 Kr pz 27942 16 0.280793 1 Kr py 9 -0.254021 1 Kr px 27943 11 -0.241679 1 Kr pz 13 -0.242301 1 Kr py 27944 27945 Vector 21 Occ=0.000000D+00 E= 2.695152D-01 27946 MO Center= 4.5D-14, 2.7D-14, -5.6D-14, r^2= 3.6D+00 27947 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27948 ----- ------------ --------------- ----- ------------ --------------- 27949 17 0.931528 1 Kr pz 14 -0.803832 1 Kr pz 27950 15 -0.749113 1 Kr px 12 0.646423 1 Kr px 27951 16 -0.439625 1 Kr py 13 0.379360 1 Kr py 27952 11 -0.262908 1 Kr pz 9 0.211424 1 Kr px 27953 27954 Vector 22 Occ=0.000000D+00 E= 2.744494D-01 27955 MO Center= -2.7D-14, -4.2D-14, 6.2D-14, r^2= 2.7D+00 27956 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27957 ----- ------------ --------------- ----- ------------ --------------- 27958 5 3.480670 1 Kr s 4 1.907074 1 Kr s 27959 24 -0.674477 1 Kr dxx 27 -0.674477 1 Kr dyy 27960 29 -0.674477 1 Kr dzz 3 -0.300373 1 Kr s 27961 2 0.194825 1 Kr s 27962 27963 Vector 23 Occ=0.000000D+00 E= 4.598235D-01 27964 MO Center= 8.6D-17, 2.0D-16, 3.1D-17, r^2= 1.2D+00 27965 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27966 ----- ------------ --------------- ----- ------------ --------------- 27967 27 0.896664 1 Kr dyy 26 0.662046 1 Kr dxz 27968 24 -0.649135 1 Kr dxx 28 0.318203 1 Kr dyz 27969 29 -0.247529 1 Kr dzz 21 -0.197872 1 Kr dyy 27970 27971 Vector 24 Occ=0.000000D+00 E= 4.598235D-01 27972 MO Center= 1.7D-16, -3.0D-17, 7.5D-16, r^2= 1.2D+00 27973 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27974 ----- ------------ --------------- ----- ------------ --------------- 27975 29 0.897674 1 Kr dzz 24 -0.709201 1 Kr dxx 27976 28 -0.619047 1 Kr dyz 23 -0.198095 1 Kr dzz 27977 27 -0.188473 1 Kr dyy 25 0.183044 1 Kr dxy 27978 18 0.156503 1 Kr dxx 27979 27980 Vector 25 Occ=0.000000D+00 E= 4.598235D-01 27981 MO Center= 1.1D-16, 8.5D-16, 8.1D-16, r^2= 1.2D+00 27982 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27983 ----- ------------ --------------- ----- ------------ --------------- 27984 28 1.257805 1 Kr dyz 26 -1.008317 1 Kr dxz 27985 25 -0.401901 1 Kr dxy 24 -0.299085 1 Kr dxx 27986 29 0.297596 1 Kr dzz 22 -0.277567 1 Kr dyz 27987 20 0.222511 1 Kr dxz 27988 27989 Vector 26 Occ=0.000000D+00 E= 4.598235D-01 27990 MO Center= -1.7D-15, -3.5D-15, 3.0D-16, r^2= 1.2D+00 27991 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27992 ----- ------------ --------------- ----- ------------ --------------- 27993 25 1.704384 1 Kr dxy 19 -0.376116 1 Kr dxy 27994 26 -0.309265 1 Kr dxz 28 0.308954 1 Kr dyz 27995 27996 Vector 27 Occ=0.000000D+00 E= 4.598235D-01 27997 MO Center= -1.7D-16, -1.9D-17, -8.6D-16, r^2= 1.2D+00 27998 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27999 ----- ------------ --------------- ----- ------------ --------------- 28000 26 1.246870 1 Kr dxz 28 0.976902 1 Kr dyz 28001 27 -0.438988 1 Kr dyy 29 0.283275 1 Kr dzz 28002 20 -0.275154 1 Kr dxz 22 -0.215579 1 Kr dyz 28003 24 0.155713 1 Kr dxx 28004 28005 Vector 28 Occ=0.000000D+00 E= 1.724451D+00 28006 MO Center= 2.1D-17, -1.9D-16, 1.7D-17, r^2= 1.8D+00 28007 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28008 ----- ------------ --------------- ----- ------------ --------------- 28009 5 4.087656 1 Kr s 24 -1.983387 1 Kr dxx 28010 27 -1.983387 1 Kr dyy 29 -1.983387 1 Kr dzz 28011 3 -0.948833 1 Kr s 4 -0.483233 1 Kr s 28012 2 -0.156866 1 Kr s 28013 28014 ----------------------- 28015 Performance information 28016 ----------------------- 28017 28018 Timer overhead = 3.00D-07 seconds/call 28019 28020 Nr. of calls CPU time (s) Wall time (s) GFlops 28021 --------------- ------------------- ------------------------------ ------------------- 28022Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 28023dft: 1-e 5 5 5 0.0 0.0 0.0 2.47E-4 2.47E-4 2.48E-4 4.96E-5 0.0 0.0 0.0 28024dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 28025dft: xc 5 5 5 0.55 0.55 0.55 0.56 0.56 0.56 0.11 0.0 0.0 0.0 28026dft:xcrho 45 50 55 3.90E-2 4.15E-2 4.30E-2 3.89E-2 4.07E-2 4.27E-2 7.77E-4 0.0 0.0 0.0 28027dft:tabcd 45 50 55 5.40E-2 5.90E-2 6.30E-2 5.55E-2 5.83E-2 6.16E-2 1.12E-3 0.0 0.0 0.0 28028dft:ebf 45 50 55 3.60E-2 3.75E-2 4.00E-2 3.46E-2 3.66E-2 3.84E-2 6.99E-4 0.0 0.0 0.0 28029dft:excf 45 50 55 2.20E-2 2.52E-2 3.20E-2 2.61E-2 2.76E-2 2.85E-2 5.19E-4 0.0 0.0 0.0 28030dft:diag 6 6 6 2.00E-3 2.75E-3 3.00E-3 8.38E-4 8.39E-4 8.41E-4 1.40E-4 0.0 0.0 0.0 28031dft:vcoul 5 5 5 0.0 0.0 0.0 3.81E-5 4.06E-5 4.22E-5 8.44E-6 0.0 0.0 0.0 28032dft:bld12 5 5 5 0.0 0.0 0.0 6.29E-4 6.30E-4 6.32E-4 1.26E-4 0.0 0.0 0.0 28033dft:diis 5 5 5 0.0 0.0 0.0 2.10E-3 2.10E-3 2.10E-3 4.21E-4 0.0 0.0 0.0 28034dft:fockb 5 5 5 0.55 0.55 0.55 0.56 0.56 0.56 0.11 0.0 0.0 0.0 28035dft:dgemm 41 41 41 2.00E-3 2.00E-3 2.00E-3 1.61E-3 1.66E-3 1.68E-3 4.09E-5 0.0 0.0 0.0 28036dft:scfen 1 1 1 2.00E-3 3.50E-3 5.00E-3 4.62E-3 4.62E-3 4.62E-3 4.62E-3 0.0 0.0 0.0 28037dft:scf 1 1 1 0.68 0.69 0.69 0.70 0.70 0.70 0.70 0.0 0.0 0.0 28038dft:total 1 1 1 0.71 0.71 0.71 0.72 0.72 0.72 0.72 0.0 0.0 0.0 28039 28040 The average no. of pstat calls per process was 2.81D+02 28041 with a timing overhead of 8.43D-05s 28042 28043 28044 Task times cpu: 0.7s wall: 0.7s 28045 28046 28047 NWChem Input Module 28048 ------------------- 28049 28050 28051 28052 NWChem DFT Module 28053 ----------------- 28054 28055 28056 28057 28058 Summary of "ao basis" -> "ao basis" (cartesian) 28059 ------------------------------------------------------------------------------ 28060 Tag Description Shells Functions and Types 28061 ---------------- ------------------------------ ------ --------------------- 28062 Kr user specified 11 29 5s4p2d 28063 28064 28065 Caching 1-el integrals 28066 28067 General Information 28068 ------------------- 28069 SCF calculation type: DFT 28070 Wavefunction type: closed shell. 28071 No. of atoms : 1 28072 No. of electrons : 36 28073 Alpha electrons : 18 28074 Beta electrons : 18 28075 Charge : 0 28076 Spin multiplicity: 1 28077 Use of symmetry is: off; symmetry adaption is: off 28078 Maximum number of iterations: 30 28079 AO basis - number of functions: 29 28080 number of shells: 11 28081 Convergence on energy requested: 1.00D-06 28082 Convergence on density requested: 1.00D-05 28083 Convergence on gradient requested: 5.00D-04 28084 28085 XC Information 28086 -------------- 28087 Slater Exchange Functional 1.000 local 28088 VWN V Correlation Functional 1.000 local 28089 28090 Grid Information 28091 ---------------- 28092 Grid used for XC integration: medium 28093 Radial quadrature: Mura-Knowles 28094 Angular quadrature: Lebedev. 28095 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 28096 --- ---------- --------- --------- --------- 28097 Kr 1.15 112 5.0 590 28098 Grid pruning is: on 28099 Number of quadrature shells: 112 28100 Spatial weights used: Erf1 28101 28102 Convergence Information 28103 ----------------------- 28104 Convergence aids based upon iterative change in 28105 total energy or number of iterations. 28106 Levelshifting, if invoked, occurs when the 28107 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 28108 DIIS, if invoked, will attempt to extrapolate 28109 using up to (NFOCK): 10 stored Fock matrices. 28110 28111 Damping( 0%) Levelshifting(0.5) DIIS 28112 --------------- ------------------- --------------- 28113 dE on: start ASAP start 28114 dE off: 2 iters 30 iters 30 iters 28115 28116 28117 Screening Tolerance Information 28118 ------------------------------- 28119 Density screening/tol_rho: 1.00D-10 28120 AO Gaussian exp screening on grid/accAOfunc: 14 28121 CD Gaussian exp screening on grid/accCDfunc: 20 28122 XC Gaussian exp screening on grid/accXCfunc: 20 28123 Schwarz screening/accCoul: 1.00D-08 28124 28125 ================================== 28126 === Current Density Functional === 28127 ================================== 28128 28129 1.00000000 B97-GGA1 (AJ Cohen, NC Handy, Chem.Phys.Lett. 316, 160 (2000) doi:10.1016/S0009-2614(99)01273-7) 28130 28131 Superposition of Atomic Density Guess 28132 ------------------------------------- 28133 28134 Sum of atomic energies: -2751.43658543 28135 28136 Non-variational initial energy 28137 ------------------------------ 28138 28139 Total energy = -2751.436585 28140 1-e energy = -3827.731820 28141 2-e energy = 1076.295235 28142 HOMO = -0.525439 28143 LUMO = 0.441898 28144 28145 Time after variat. SCF: 57.1 28146 Time prior to 1st pass: 57.1 28147 28148 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 28149 Record size in doubles = 12289 No. of grid_pts per rec = 3070 28150 Max. records in memory = 7 Max. recs in file = 253312716 28151 28152 28153 Memory utilization after 1st SCF pass: 28154 Heap Space remaining (MW): 13.02 13016800 28155 Stack Space remaining (MW): 13.11 13106953 28156 28157 convergence iter energy DeltaE RMS-Dens Diis-err time 28158 ---------------- ----- ----------------- --------- --------- --------- ------ 28159 d= 0,ls=0.0,diis 1 -2755.2212036787 -2.76D+03 1.46D-02 1.45D+00 57.2 28160 d= 0,ls=0.0,diis 2 -2755.2257712354 -4.57D-03 9.45D-03 1.19D-02 57.3 28161 d= 0,ls=0.0,diis 3 -2755.2266580416 -8.87D-04 3.83D-03 7.08D-03 57.5 28162 d= 0,ls=0.0,diis 4 -2755.2276530284 -9.95D-04 8.52D-05 2.26D-06 57.6 28163 d= 0,ls=0.0,diis 5 -2755.2276534497 -4.21D-07 1.19D-06 4.61D-10 57.7 28164 28165 28166 Total DFT energy = -2755.227653449719 28167 One electron energy = -3829.556881570208 28168 Coulomb energy = 1171.774972559054 28169 Exchange-Corr. energy = -97.445744438565 28170 Nuclear repulsion energy = 0.000000000000 28171 28172 Numeric. integr. density = 35.999999988955 28173 28174 Total iterative time = 0.6s 28175 28176 28177 28178 DFT Final Molecular Orbital Analysis 28179 ------------------------------------ 28180 28181 Vector 8 Occ=2.000000D+00 E=-7.234091D+00 28182 MO Center= -1.6D-17, -2.0D-17, 3.5D-17, r^2= 9.7D-02 28183 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28184 ----- ------------ --------------- ----- ------------ --------------- 28185 9 1.056867 1 Kr px 6 -0.435119 1 Kr px 28186 10 -0.272351 1 Kr py 28187 28188 Vector 9 Occ=2.000000D+00 E=-7.234091D+00 28189 MO Center= 8.3D-17, 1.9D-16, 1.7D-16, r^2= 9.7D-02 28190 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28191 ----- ------------ --------------- ----- ------------ --------------- 28192 10 0.869690 1 Kr py 11 0.613080 1 Kr pz 28193 7 -0.358057 1 Kr py 8 -0.252409 1 Kr pz 28194 9 0.245512 1 Kr px 28195 28196 Vector 10 Occ=2.000000D+00 E=-3.190516D+00 28197 MO Center= 4.3D-17, -2.6D-17, -6.0D-17, r^2= 1.1D-01 28198 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28199 ----- ------------ --------------- ----- ------------ --------------- 28200 22 1.378124 1 Kr dyz 20 -0.950218 1 Kr dxz 28201 19 0.249052 1 Kr dxy 21 -0.184833 1 Kr dyy 28202 28203 Vector 11 Occ=2.000000D+00 E=-3.190516D+00 28204 MO Center= -4.2D-17, -5.8D-18, -5.0D-18, r^2= 1.1D-01 28205 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28206 ----- ------------ --------------- ----- ------------ --------------- 28207 20 1.189641 1 Kr dxz 22 1.017215 1 Kr dyz 28208 19 -0.521703 1 Kr dxy 18 -0.259367 1 Kr dxx 28209 21 0.234884 1 Kr dyy 28210 28211 Vector 12 Occ=2.000000D+00 E=-3.190516D+00 28212 MO Center= -7.8D-17, -1.5D-16, -5.3D-17, r^2= 1.1D-01 28213 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28214 ----- ------------ --------------- ----- ------------ --------------- 28215 19 1.460467 1 Kr dxy 21 0.459620 1 Kr dyy 28216 23 -0.371578 1 Kr dzz 20 0.321098 1 Kr dxz 28217 28218 Vector 13 Occ=2.000000D+00 E=-3.190516D+00 28219 MO Center= 5.1D-17, 2.8D-18, -1.9D-16, r^2= 1.1D-01 28220 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28221 ----- ------------ --------------- ----- ------------ --------------- 28222 18 0.853962 1 Kr dxx 23 -0.821057 1 Kr dzz 28223 19 -0.342059 1 Kr dxy 20 0.169121 1 Kr dxz 28224 28225 Vector 14 Occ=2.000000D+00 E=-3.190516D+00 28226 MO Center= 3.3D-17, -4.0D-17, -1.3D-18, r^2= 1.1D-01 28227 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28228 ----- ------------ --------------- ----- ------------ --------------- 28229 21 0.829303 1 Kr dyy 20 -0.719975 1 Kr dxz 28230 19 -0.619728 1 Kr dxy 18 -0.415375 1 Kr dxx 28231 23 -0.413928 1 Kr dzz 28232 28233 Vector 15 Occ=2.000000D+00 E=-8.215072D-01 28234 MO Center= 1.5D-16, 6.3D-17, 5.0D-16, r^2= 8.2D-01 28235 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28236 ----- ------------ --------------- ----- ------------ --------------- 28237 4 0.688601 1 Kr s 3 0.479370 1 Kr s 28238 5 -0.433291 1 Kr s 2 0.174628 1 Kr s 28239 28240 Vector 16 Occ=2.000000D+00 E=-3.445313D-01 28241 MO Center= 6.3D-16, -4.5D-16, 3.9D-16, r^2= 1.2D+00 28242 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28243 ----- ------------ --------------- ----- ------------ --------------- 28244 14 0.656953 1 Kr pz 12 0.554012 1 Kr px 28245 11 0.302965 1 Kr pz 13 -0.267171 1 Kr py 28246 9 0.255492 1 Kr px 17 0.182077 1 Kr pz 28247 15 0.153546 1 Kr px 28248 28249 Vector 17 Occ=2.000000D+00 E=-3.445313D-01 28250 MO Center= -5.2D-18, 1.3D-16, 8.7D-16, r^2= 1.2D+00 28251 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28252 ----- ------------ --------------- ----- ------------ --------------- 28253 12 0.698802 1 Kr px 14 -0.563518 1 Kr pz 28254 9 0.322264 1 Kr px 11 -0.259876 1 Kr pz 28255 15 0.193675 1 Kr px 17 -0.156181 1 Kr pz 28256 28257 Vector 18 Occ=2.000000D+00 E=-3.445313D-01 28258 MO Center= -1.9D-16, -1.5D-16, 1.9D-16, r^2= 1.2D+00 28259 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28260 ----- ------------ --------------- ----- ------------ --------------- 28261 13 0.857028 1 Kr py 10 0.395232 1 Kr py 28262 14 0.246489 1 Kr pz 16 0.237528 1 Kr py 28263 28264 Vector 19 Occ=0.000000D+00 E= 2.783809D-01 28265 MO Center= 1.1D-14, -9.4D-15, 5.0D-14, r^2= 3.6D+00 28266 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28267 ----- ------------ --------------- ----- ------------ --------------- 28268 17 1.225210 1 Kr pz 14 -1.049016 1 Kr pz 28269 11 -0.341617 1 Kr pz 15 0.264084 1 Kr px 28270 16 -0.237251 1 Kr py 12 -0.226107 1 Kr px 28271 13 0.203132 1 Kr py 28272 28273 Vector 20 Occ=0.000000D+00 E= 2.783809D-01 28274 MO Center= 6.3D-15, -3.1D-16, -3.0D-16, r^2= 3.6D+00 28275 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28276 ----- ------------ --------------- ----- ------------ --------------- 28277 15 1.234360 1 Kr px 12 -1.056851 1 Kr px 28278 9 -0.344169 1 Kr px 17 -0.292156 1 Kr pz 28279 14 0.250142 1 Kr pz 28280 28281 Vector 21 Occ=0.000000D+00 E= 2.783809D-01 28282 MO Center= 2.0D-14, 1.4D-13, 2.2D-14, r^2= 3.6D+00 28283 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28284 ----- ------------ --------------- ----- ------------ --------------- 28285 16 1.246079 1 Kr py 13 -1.066884 1 Kr py 28286 10 -0.347436 1 Kr py 17 0.201675 1 Kr pz 28287 15 0.183798 1 Kr px 14 -0.172673 1 Kr pz 28288 12 -0.157367 1 Kr px 28289 28290 Vector 22 Occ=0.000000D+00 E= 2.854390D-01 28291 MO Center= -3.8D-14, -1.3D-13, -7.0D-14, r^2= 2.7D+00 28292 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28293 ----- ------------ --------------- ----- ------------ --------------- 28294 5 3.459566 1 Kr s 4 1.909098 1 Kr s 28295 24 -0.663911 1 Kr dxx 27 -0.663911 1 Kr dyy 28296 29 -0.663911 1 Kr dzz 3 -0.298125 1 Kr s 28297 2 0.195462 1 Kr s 28298 28299 Vector 23 Occ=0.000000D+00 E= 4.529015D-01 28300 MO Center= 1.4D-16, 2.8D-16, -2.8D-15, r^2= 1.2D+00 28301 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28302 ----- ------------ --------------- ----- ------------ --------------- 28303 26 1.735228 1 Kr dxz 20 -0.381009 1 Kr dxz 28304 28 0.266679 1 Kr dyz 25 -0.162657 1 Kr dxy 28305 28306 Vector 24 Occ=0.000000D+00 E= 4.529015D-01 28307 MO Center= -2.5D-17, 7.9D-16, 2.6D-18, r^2= 1.2D+00 28308 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28309 ----- ------------ --------------- ----- ------------ --------------- 28310 24 0.900009 1 Kr dxx 27 -0.856182 1 Kr dyy 28311 18 -0.197618 1 Kr dxx 21 0.187994 1 Kr dyy 28312 28313 Vector 25 Occ=0.000000D+00 E= 4.529015D-01 28314 MO Center= 5.8D-17, 3.0D-16, 2.0D-16, r^2= 1.2D+00 28315 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28316 ----- ------------ --------------- ----- ------------ --------------- 28317 29 1.017285 1 Kr dzz 27 -0.547000 1 Kr dyy 28318 24 -0.470285 1 Kr dxx 23 -0.223368 1 Kr dzz 28319 28320 Vector 26 Occ=0.000000D+00 E= 4.529015D-01 28321 MO Center= 4.4D-17, -1.0D-16, 3.2D-16, r^2= 1.2D+00 28322 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28323 ----- ------------ --------------- ----- ------------ --------------- 28324 28 1.721327 1 Kr dyz 22 -0.377957 1 Kr dyz 28325 25 0.310985 1 Kr dxy 26 -0.235851 1 Kr dxz 28326 28327 Vector 27 Occ=0.000000D+00 E= 4.529015D-01 28328 MO Center= 3.3D-16, -1.1D-15, -1.7D-16, r^2= 1.2D+00 28329 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28330 ----- ------------ --------------- ----- ------------ --------------- 28331 25 1.724322 1 Kr dxy 19 -0.378614 1 Kr dxy 28332 28 -0.281869 1 Kr dyz 26 0.200856 1 Kr dxz 28333 28334 Vector 28 Occ=0.000000D+00 E= 1.725318D+00 28335 MO Center= -7.3D-17, -2.1D-16, -2.0D-17, r^2= 1.8D+00 28336 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28337 ----- ------------ --------------- ----- ------------ --------------- 28338 5 4.106807 1 Kr s 24 -1.986849 1 Kr dxx 28339 27 -1.986849 1 Kr dyy 29 -1.986849 1 Kr dzz 28340 3 -0.951175 1 Kr s 4 -0.474886 1 Kr s 28341 2 -0.155934 1 Kr s 28342 28343 ----------------------- 28344 Performance information 28345 ----------------------- 28346 28347 Timer overhead = 3.00D-07 seconds/call 28348 28349 Nr. of calls CPU time (s) Wall time (s) GFlops 28350 --------------- ------------------- ------------------------------ ------------------- 28351Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 28352dft: 1-e 5 5 5 0.0 0.0 0.0 2.46E-4 2.47E-4 2.49E-4 4.98E-5 0.0 0.0 0.0 28353dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 28354dft: xc 5 5 5 0.55 0.55 0.55 0.56 0.56 0.56 0.11 0.0 0.0 0.0 28355dft:xcrho 45 50 55 3.90E-2 4.02E-2 4.40E-2 3.86E-2 4.06E-2 4.30E-2 7.82E-4 0.0 0.0 0.0 28356dft:tabcd 45 50 55 5.60E-2 5.87E-2 6.10E-2 5.54E-2 5.81E-2 6.16E-2 1.12E-3 0.0 0.0 0.0 28357dft:ebf 45 50 55 3.10E-2 3.65E-2 4.00E-2 3.45E-2 3.67E-2 3.84E-2 6.98E-4 0.0 0.0 0.0 28358dft:excf 45 50 55 2.30E-2 2.65E-2 2.90E-2 2.62E-2 2.77E-2 2.85E-2 5.19E-4 0.0 0.0 0.0 28359dft:diag 6 6 6 1.00E-3 1.00E-3 1.00E-3 8.26E-4 8.27E-4 8.28E-4 1.38E-4 0.0 0.0 0.0 28360dft:vcoul 5 5 5 0.0 0.0 0.0 3.79E-5 3.92E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 28361dft:bld12 5 5 5 0.0 0.0 0.0 6.31E-4 6.31E-4 6.33E-4 1.27E-4 0.0 0.0 0.0 28362dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 2.13E-3 2.13E-3 2.13E-3 4.26E-4 0.0 0.0 0.0 28363dft:fockb 5 5 5 0.55 0.55 0.55 0.56 0.56 0.56 0.11 0.0 0.0 0.0 28364dft:dgemm 41 41 41 0.0 0.0 0.0 1.60E-3 1.64E-3 1.66E-3 4.05E-5 0.0 0.0 0.0 28365dft:scfen 1 1 1 1.00E-3 2.25E-3 4.00E-3 4.47E-3 4.47E-3 4.47E-3 4.47E-3 0.0 0.0 0.0 28366dft:scf 1 1 1 0.69 0.69 0.69 0.70 0.70 0.70 0.70 0.0 0.0 0.0 28367dft:total 1 1 1 0.71 0.71 0.71 0.72 0.72 0.72 0.72 0.0 0.0 0.0 28368 28369 The average no. of pstat calls per process was 2.81D+02 28370 with a timing overhead of 8.43D-05s 28371 28372 28373 Task times cpu: 0.7s wall: 0.7s 28374 28375 28376 NWChem Input Module 28377 ------------------- 28378 28379 28380 28381 NWChem DFT Module 28382 ----------------- 28383 28384 28385 28386 28387 Summary of "ao basis" -> "ao basis" (cartesian) 28388 ------------------------------------------------------------------------------ 28389 Tag Description Shells Functions and Types 28390 ---------------- ------------------------------ ------ --------------------- 28391 Kr user specified 11 29 5s4p2d 28392 28393 28394 Caching 1-el integrals 28395 28396 General Information 28397 ------------------- 28398 SCF calculation type: DFT 28399 Wavefunction type: closed shell. 28400 No. of atoms : 1 28401 No. of electrons : 36 28402 Alpha electrons : 18 28403 Beta electrons : 18 28404 Charge : 0 28405 Spin multiplicity: 1 28406 Use of symmetry is: off; symmetry adaption is: off 28407 Maximum number of iterations: 30 28408 AO basis - number of functions: 29 28409 number of shells: 11 28410 Convergence on energy requested: 1.00D-06 28411 Convergence on density requested: 1.00D-05 28412 Convergence on gradient requested: 5.00D-04 28413 28414 XC Information 28415 -------------- 28416 Slater Exchange Functional 1.000 local 28417 VWN V Correlation Functional 1.000 local 28418 28419 Grid Information 28420 ---------------- 28421 Grid used for XC integration: medium 28422 Radial quadrature: Mura-Knowles 28423 Angular quadrature: Lebedev. 28424 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 28425 --- ---------- --------- --------- --------- 28426 Kr 1.15 112 5.0 590 28427 Grid pruning is: on 28428 Number of quadrature shells: 112 28429 Spatial weights used: Erf1 28430 28431 Convergence Information 28432 ----------------------- 28433 Convergence aids based upon iterative change in 28434 total energy or number of iterations. 28435 Levelshifting, if invoked, occurs when the 28436 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 28437 DIIS, if invoked, will attempt to extrapolate 28438 using up to (NFOCK): 10 stored Fock matrices. 28439 28440 Damping( 0%) Levelshifting(0.5) DIIS 28441 --------------- ------------------- --------------- 28442 dE on: start ASAP start 28443 dE off: 2 iters 30 iters 30 iters 28444 28445 28446 Screening Tolerance Information 28447 ------------------------------- 28448 Density screening/tol_rho: 1.00D-10 28449 AO Gaussian exp screening on grid/accAOfunc: 14 28450 CD Gaussian exp screening on grid/accCDfunc: 20 28451 XC Gaussian exp screening on grid/accXCfunc: 20 28452 Schwarz screening/accCoul: 1.00D-08 28453 28454 ================================== 28455 === Current Density Functional === 28456 ================================== 28457 28458 0.21984700 Hartree-Fock Exchange 28459 1.00000000 B98 (HL Schmider, AD Becke, J.Chem.Phys. 108, 9624 (1998) doi:10.1063/1.476438) 28460 28461 Superposition of Atomic Density Guess 28462 ------------------------------------- 28463 28464 Sum of atomic energies: -2751.43658543 28465 28466 Non-variational initial energy 28467 ------------------------------ 28468 28469 Total energy = -2751.436585 28470 1-e energy = -3827.731820 28471 2-e energy = 1076.295235 28472 HOMO = -0.525439 28473 LUMO = 0.441898 28474 28475 Time after variat. SCF: 57.8 28476 Time prior to 1st pass: 57.8 28477 28478 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 28479 Record size in doubles = 12289 No. of grid_pts per rec = 3070 28480 Max. records in memory = 7 Max. recs in file = 253312716 28481 28482 28483 Memory utilization after 1st SCF pass: 28484 Heap Space remaining (MW): 13.02 13016800 28485 Stack Space remaining (MW): 13.11 13106953 28486 28487 convergence iter energy DeltaE RMS-Dens Diis-err time 28488 ---------------- ----- ----------------- --------- --------- --------- ------ 28489 d= 0,ls=0.0,diis 1 -2753.2748118142 -2.75D+03 7.61D-03 5.92D-01 58.0 28490 d= 0,ls=0.0,diis 2 -2753.2781662987 -3.35D-03 1.97D-03 5.28D-04 58.1 28491 d= 0,ls=0.0,diis 3 -2753.2782347861 -6.85D-05 6.82D-04 2.15D-04 58.2 28492 d= 0,ls=0.0,diis 4 -2753.2782657340 -3.09D-05 1.45D-05 3.88D-07 58.3 28493 d= 0,ls=0.0,diis 5 -2753.2782657502 -1.63D-08 1.12D-06 7.42D-10 58.5 28494 28495 28496 Total DFT energy = -2753.278265750229 28497 One electron energy = -3827.964844849433 28498 Coulomb energy = 1170.112441785151 28499 Exchange-Corr. energy = -95.425862685948 28500 Nuclear repulsion energy = 0.000000000000 28501 28502 Numeric. integr. density = 35.999999987465 28503 28504 Total iterative time = 0.6s 28505 28506 28507 28508 DFT Final Molecular Orbital Analysis 28509 ------------------------------------ 28510 28511 Vector 8 Occ=2.000000D+00 E=-7.424537D+00 28512 MO Center= 2.0D-16, 2.0D-16, 3.2D-16, r^2= 9.7D-02 28513 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28514 ----- ------------ --------------- ----- ------------ --------------- 28515 11 0.936092 1 Kr pz 9 0.481320 1 Kr px 28516 8 -0.386203 1 Kr pz 10 -0.286525 1 Kr py 28517 6 -0.198578 1 Kr px 28518 28519 Vector 9 Occ=2.000000D+00 E=-7.424537D+00 28520 MO Center= 1.2D-16, -3.3D-16, -2.4D-16, r^2= 9.7D-02 28521 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28522 ----- ------------ --------------- ----- ------------ --------------- 28523 10 0.915857 1 Kr py 11 0.467575 1 Kr pz 28524 7 -0.377855 1 Kr py 9 -0.364159 1 Kr px 28525 8 -0.192907 1 Kr pz 6 0.150241 1 Kr px 28526 28527 Vector 10 Occ=2.000000D+00 E=-3.280976D+00 28528 MO Center= 1.0D-16, -1.3D-17, 1.1D-16, r^2= 1.1D-01 28529 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28530 ----- ------------ --------------- ----- ------------ --------------- 28531 18 0.943857 1 Kr dxx 21 -0.515283 1 Kr dyy 28532 23 -0.428575 1 Kr dzz 19 -0.398163 1 Kr dxy 28533 22 0.317153 1 Kr dyz 20 -0.158678 1 Kr dxz 28534 28535 Vector 11 Occ=2.000000D+00 E=-3.280976D+00 28536 MO Center= 5.3D-17, 4.4D-17, -2.2D-16, r^2= 1.1D-01 28537 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28538 ----- ------------ --------------- ----- ------------ --------------- 28539 23 -0.793198 1 Kr dzz 21 0.785883 1 Kr dyy 28540 19 -0.485985 1 Kr dxy 20 0.484329 1 Kr dxz 28541 28542 Vector 12 Occ=2.000000D+00 E=-3.280976D+00 28543 MO Center= -1.5D-16, 3.0D-17, 8.6D-17, r^2= 1.1D-01 28544 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28545 ----- ------------ --------------- ----- ------------ --------------- 28546 19 1.421543 1 Kr dxy 22 -0.685404 1 Kr dyz 28547 23 -0.324945 1 Kr dzz 18 0.302950 1 Kr dxx 28548 20 0.279553 1 Kr dxz 28549 28550 Vector 13 Occ=2.000000D+00 E=-3.280976D+00 28551 MO Center= -5.2D-17, 8.8D-17, 1.7D-17, r^2= 1.1D-01 28552 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28553 ----- ------------ --------------- ----- ------------ --------------- 28554 20 1.395548 1 Kr dxz 22 -0.654083 1 Kr dyz 28555 19 -0.489662 1 Kr dxy 21 -0.322532 1 Kr dyy 28556 23 0.257687 1 Kr dzz 28557 28558 Vector 14 Occ=2.000000D+00 E=-3.280976D+00 28559 MO Center= -5.6D-17, -1.1D-16, -2.6D-17, r^2= 1.1D-01 28560 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28561 ----- ------------ --------------- ----- ------------ --------------- 28562 22 1.402221 1 Kr dyz 20 0.823989 1 Kr dxz 28563 19 0.556010 1 Kr dxy 28564 28565 Vector 15 Occ=2.000000D+00 E=-8.989625D-01 28566 MO Center= 1.2D-15, 2.2D-16, -2.4D-16, r^2= 8.3D-01 28567 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28568 ----- ------------ --------------- ----- ------------ --------------- 28569 4 0.672593 1 Kr s 3 0.477324 1 Kr s 28570 5 -0.442002 1 Kr s 2 0.172940 1 Kr s 28571 28572 Vector 16 Occ=2.000000D+00 E=-3.892369D-01 28573 MO Center= -2.1D-15, 2.6D-16, 5.0D-17, r^2= 1.2D+00 28574 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28575 ----- ------------ --------------- ----- ------------ --------------- 28576 14 -0.634513 1 Kr pz 12 0.607924 1 Kr px 28577 11 -0.295270 1 Kr pz 9 0.282897 1 Kr px 28578 17 -0.190327 1 Kr pz 15 0.182351 1 Kr px 28579 28580 Vector 17 Occ=2.000000D+00 E=-3.892369D-01 28581 MO Center= 4.3D-17, -5.8D-16, -1.1D-15, r^2= 1.2D+00 28582 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28583 ----- ------------ --------------- ----- ------------ --------------- 28584 14 0.614385 1 Kr pz 12 0.602169 1 Kr px 28585 11 0.285903 1 Kr pz 9 0.280218 1 Kr px 28586 13 0.211488 1 Kr py 17 0.184289 1 Kr pz 28587 15 0.180625 1 Kr px 28588 28589 Vector 18 Occ=2.000000D+00 E=-3.892369D-01 28590 MO Center= 2.8D-16, -8.9D-17, 2.1D-16, r^2= 1.2D+00 28591 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28592 ----- ------------ --------------- ----- ------------ --------------- 28593 13 0.852908 1 Kr py 10 0.396900 1 Kr py 28594 16 0.255836 1 Kr py 12 -0.229399 1 Kr px 28595 28596 Vector 19 Occ=0.000000D+00 E= 3.003945D-01 28597 MO Center= 1.5D-13, -1.7D-14, 5.5D-15, r^2= 3.6D+00 28598 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28599 ----- ------------ --------------- ----- ------------ --------------- 28600 15 1.263336 1 Kr px 12 -1.095818 1 Kr px 28601 9 -0.359703 1 Kr px 28602 28603 Vector 20 Occ=0.000000D+00 E= 3.003945D-01 28604 MO Center= 3.9D-15, 1.4D-14, -6.2D-14, r^2= 3.6D+00 28605 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28606 ----- ------------ --------------- ----- ------------ --------------- 28607 17 1.239671 1 Kr pz 14 -1.075291 1 Kr pz 28608 11 -0.352965 1 Kr pz 16 -0.274723 1 Kr py 28609 13 0.238295 1 Kr py 28610 28611 Vector 21 Occ=0.000000D+00 E= 3.003945D-01 28612 MO Center= -2.2D-15, -2.2D-14, -5.1D-15, r^2= 3.6D+00 28613 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28614 ----- ------------ --------------- ----- ------------ --------------- 28615 16 1.234149 1 Kr py 13 -1.070501 1 Kr py 28616 10 -0.351393 1 Kr py 17 0.281798 1 Kr pz 28617 14 -0.244431 1 Kr pz 28618 28619 Vector 22 Occ=0.000000D+00 E= 3.056110D-01 28620 MO Center= -1.5D-13, 2.5D-14, 6.1D-14, r^2= 2.8D+00 28621 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28622 ----- ------------ --------------- ----- ------------ --------------- 28623 5 3.538615 1 Kr s 4 1.903330 1 Kr s 28624 24 -0.704078 1 Kr dxx 27 -0.704078 1 Kr dyy 28625 29 -0.704078 1 Kr dzz 3 -0.309900 1 Kr s 28626 2 0.193146 1 Kr s 28627 28628 Vector 23 Occ=0.000000D+00 E= 5.047177D-01 28629 MO Center= 9.5D-18, -4.1D-16, 4.2D-17, r^2= 1.2D+00 28630 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28631 ----- ------------ --------------- ----- ------------ --------------- 28632 27 -0.871948 1 Kr dyy 24 0.819384 1 Kr dxx 28633 26 0.439791 1 Kr dxz 28 0.226206 1 Kr dyz 28634 21 0.193885 1 Kr dyy 18 -0.182197 1 Kr dxx 28635 28636 Vector 24 Occ=0.000000D+00 E= 5.047177D-01 28637 MO Center= -1.6D-16, 2.1D-16, 3.1D-16, r^2= 1.2D+00 28638 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28639 ----- ------------ --------------- ----- ------------ --------------- 28640 25 1.248180 1 Kr dxy 28 -0.935601 1 Kr dyz 28641 26 -0.745490 1 Kr dxz 19 -0.277543 1 Kr dxy 28642 22 0.208039 1 Kr dyz 27 -0.188052 1 Kr dyy 28643 20 0.165766 1 Kr dxz 24 0.166305 1 Kr dxx 28644 28645 Vector 25 Occ=0.000000D+00 E= 5.047177D-01 28646 MO Center= 2.8D-16, -8.4D-17, -1.2D-16, r^2= 1.2D+00 28647 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28648 ----- ------------ --------------- ----- ------------ --------------- 28649 26 1.477627 1 Kr dxz 25 0.727191 1 Kr dxy 28650 28 -0.336456 1 Kr dyz 20 -0.328563 1 Kr dxz 28651 27 0.277164 1 Kr dyy 29 -0.261256 1 Kr dzz 28652 19 -0.161697 1 Kr dxy 28653 28654 Vector 26 Occ=0.000000D+00 E= 5.047177D-01 28655 MO Center= 3.7D-16, -2.6D-16, 1.0D-15, r^2= 1.2D+00 28656 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28657 ----- ------------ --------------- ----- ------------ --------------- 28658 29 0.951608 1 Kr dzz 24 -0.546619 1 Kr dxx 28659 28 -0.441338 1 Kr dyz 26 0.420168 1 Kr dxz 28660 27 -0.404989 1 Kr dyy 23 -0.211598 1 Kr dzz 28661 28662 Vector 27 Occ=0.000000D+00 E= 5.047177D-01 28663 MO Center= -1.2D-16, 5.2D-16, 6.1D-17, r^2= 1.2D+00 28664 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28665 ----- ------------ --------------- ----- ------------ --------------- 28666 28 1.371694 1 Kr dyz 25 1.009320 1 Kr dxy 28667 22 -0.305008 1 Kr dyz 29 0.248260 1 Kr dzz 28668 19 -0.224431 1 Kr dxy 24 -0.201466 1 Kr dxx 28669 28670 Vector 28 Occ=0.000000D+00 E= 1.803242D+00 28671 MO Center= -9.8D-17, 6.2D-17, 1.4D-16, r^2= 1.7D+00 28672 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28673 ----- ------------ --------------- ----- ------------ --------------- 28674 5 4.039196 1 Kr s 24 -1.973600 1 Kr dxx 28675 27 -1.973600 1 Kr dyy 29 -1.973600 1 Kr dzz 28676 3 -0.943925 1 Kr s 4 -0.517087 1 Kr s 28677 2 -0.161322 1 Kr s 28678 28679 ----------------------- 28680 Performance information 28681 ----------------------- 28682 28683 Timer overhead = 3.00D-07 seconds/call 28684 28685 Nr. of calls CPU time (s) Wall time (s) GFlops 28686 --------------- ------------------- ------------------------------ ------------------- 28687Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 28688dft: 1-e 5 5 5 0.0 0.0 0.0 2.50E-4 2.52E-4 2.54E-4 5.08E-5 0.0 0.0 0.0 28689dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 28690dft: xc 5 5 5 0.64 0.64 0.64 0.64 0.64 0.64 0.13 0.0 0.0 0.0 28691dft:xcrho 45 50 55 3.80E-2 4.27E-2 4.70E-2 3.87E-2 4.07E-2 4.30E-2 7.81E-4 0.0 0.0 0.0 28692dft:tabcd 45 50 55 5.50E-2 5.72E-2 6.00E-2 5.54E-2 5.81E-2 6.07E-2 1.10E-3 0.0 0.0 0.0 28693dft:ebf 45 50 55 3.10E-2 3.57E-2 3.80E-2 3.49E-2 3.68E-2 3.86E-2 7.01E-4 0.0 0.0 0.0 28694dft:excf 45 50 55 2.50E-2 2.62E-2 2.80E-2 2.63E-2 2.76E-2 2.94E-2 5.34E-4 0.0 0.0 0.0 28695dft:diag 6 6 6 9.99E-4 1.00E-3 1.00E-3 8.28E-4 8.29E-4 8.29E-4 1.38E-4 0.0 0.0 0.0 28696dft:vcoul 5 5 5 0.0 0.0 0.0 3.89E-5 3.98E-5 4.08E-5 8.15E-6 0.0 0.0 0.0 28697dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 6.38E-4 6.40E-4 6.42E-4 1.28E-4 0.0 0.0 0.0 28698dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 2.14E-3 2.14E-3 2.14E-3 4.29E-4 0.0 0.0 0.0 28699dft:fockb 5 5 5 0.64 0.64 0.64 0.64 0.64 0.64 0.13 0.0 0.0 0.0 28700dft:dgemm 41 41 41 2.00E-3 2.00E-3 2.00E-3 1.60E-3 1.65E-3 1.67E-3 4.08E-5 0.0 0.0 0.0 28701dft:scfen 1 1 1 1.00E-3 2.25E-3 4.00E-3 4.56E-3 4.56E-3 4.56E-3 4.56E-3 0.0 0.0 0.0 28702dft:scf 1 1 1 0.77 0.77 0.77 0.78 0.78 0.78 0.78 0.0 0.0 0.0 28703dft:total 1 1 1 0.79 0.79 0.80 0.80 0.80 0.80 0.80 0.0 0.0 0.0 28704 28705 The average no. of pstat calls per process was 2.81D+02 28706 with a timing overhead of 8.43D-05s 28707 28708 28709 Task times cpu: 0.8s wall: 0.8s 28710 28711 28712 NWChem Input Module 28713 ------------------- 28714 28715 28716 28717 NWChem DFT Module 28718 ----------------- 28719 28720 28721 28722 28723 Summary of "ao basis" -> "ao basis" (cartesian) 28724 ------------------------------------------------------------------------------ 28725 Tag Description Shells Functions and Types 28726 ---------------- ------------------------------ ------ --------------------- 28727 Kr user specified 11 29 5s4p2d 28728 28729 28730 Caching 1-el integrals 28731 28732 General Information 28733 ------------------- 28734 SCF calculation type: DFT 28735 Wavefunction type: closed shell. 28736 No. of atoms : 1 28737 No. of electrons : 36 28738 Alpha electrons : 18 28739 Beta electrons : 18 28740 Charge : 0 28741 Spin multiplicity: 1 28742 Use of symmetry is: off; symmetry adaption is: off 28743 Maximum number of iterations: 30 28744 AO basis - number of functions: 29 28745 number of shells: 11 28746 Convergence on energy requested: 1.00D-06 28747 Convergence on density requested: 1.00D-05 28748 Convergence on gradient requested: 5.00D-04 28749 28750 XC Information 28751 -------------- 28752 Slater Exchange Functional 1.000 local 28753 VWN V Correlation Functional 1.000 local 28754 28755 Grid Information 28756 ---------------- 28757 Grid used for XC integration: medium 28758 Radial quadrature: Mura-Knowles 28759 Angular quadrature: Lebedev. 28760 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 28761 --- ---------- --------- --------- --------- 28762 Kr 1.15 112 5.0 590 28763 Grid pruning is: on 28764 Number of quadrature shells: 112 28765 Spatial weights used: Erf1 28766 28767 Convergence Information 28768 ----------------------- 28769 Convergence aids based upon iterative change in 28770 total energy or number of iterations. 28771 Levelshifting, if invoked, occurs when the 28772 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 28773 DIIS, if invoked, will attempt to extrapolate 28774 using up to (NFOCK): 10 stored Fock matrices. 28775 28776 Damping( 0%) Levelshifting(0.5) DIIS 28777 --------------- ------------------- --------------- 28778 dE on: start ASAP start 28779 dE off: 2 iters 30 iters 30 iters 28780 28781 28782 Screening Tolerance Information 28783 ------------------------------- 28784 Density screening/tol_rho: 1.00D-10 28785 AO Gaussian exp screening on grid/accAOfunc: 14 28786 CD Gaussian exp screening on grid/accCDfunc: 20 28787 XC Gaussian exp screening on grid/accXCfunc: 20 28788 Schwarz screening/accCoul: 1.00D-08 28789 28790 ================================== 28791 === Current Density Functional === 28792 ================================== 28793 28794 0.42000000 Hartree-Fock Exchange 28795 1.00000000 BB1K (Y Zhao, BJ Lynch, DG Truhlar, J.Phys.Chem. A 108, 2715 (2004) doi:10.1021/jp049908s) 28796 28797 Superposition of Atomic Density Guess 28798 ------------------------------------- 28799 28800 Sum of atomic energies: -2751.43658543 28801 28802 Non-variational initial energy 28803 ------------------------------ 28804 28805 Total energy = -2751.436585 28806 1-e energy = -3827.731820 28807 2-e energy = 1076.295235 28808 HOMO = -0.525439 28809 LUMO = 0.441898 28810 28811 Time after variat. SCF: 58.6 28812 Time prior to 1st pass: 58.6 28813 28814 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 28815 Record size in doubles = 12289 No. of grid_pts per rec = 3070 28816 Max. records in memory = 7 Max. recs in file = 253312716 28817 28818 28819 Memory utilization after 1st SCF pass: 28820 Heap Space remaining (MW): 13.02 13016800 28821 Stack Space remaining (MW): 13.11 13106953 28822 28823 convergence iter energy DeltaE RMS-Dens Diis-err time 28824 ---------------- ----- ----------------- --------- --------- --------- ------ 28825 d= 0,ls=0.0,diis 1 -2753.6028616076 -2.75D+03 6.17D-03 2.22D-01 58.8 28826 d= 0,ls=0.0,diis 2 -2753.6048833837 -2.02D-03 1.86D-03 5.97D-04 58.9 28827 d= 0,ls=0.0,diis 3 -2753.6049679081 -8.45D-05 5.51D-04 1.84D-04 59.0 28828 d= 0,ls=0.0,diis 4 -2753.6049906346 -2.27D-05 2.24D-05 2.58D-07 59.2 28829 d= 0,ls=0.0,diis 5 -2753.6049906694 -3.48D-08 1.48D-06 6.25D-10 59.3 28830 28831 28832 Total DFT energy = -2753.604990669392 28833 One electron energy = -3828.311894954693 28834 Coulomb energy = 1170.481675204363 28835 Exchange-Corr. energy = -95.774770919062 28836 Nuclear repulsion energy = 0.000000000000 28837 28838 Numeric. integr. density = 35.999999987757 28839 28840 Total iterative time = 0.7s 28841 28842 28843 28844 DFT Final Molecular Orbital Analysis 28845 ------------------------------------ 28846 28847 Vector 8 Occ=2.000000D+00 E=-7.663680D+00 28848 MO Center= 2.1D-16, -1.9D-16, -1.8D-17, r^2= 9.7D-02 28849 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28850 ----- ------------ --------------- ----- ------------ --------------- 28851 11 0.868630 1 Kr pz 10 0.656556 1 Kr py 28852 8 -0.358279 1 Kr pz 7 -0.270806 1 Kr py 28853 28854 Vector 9 Occ=2.000000D+00 E=-7.663680D+00 28855 MO Center= 9.9D-17, 9.5D-17, 1.3D-16, r^2= 9.7D-02 28856 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28857 ----- ------------ --------------- ----- ------------ --------------- 28858 9 1.072535 1 Kr px 6 -0.442382 1 Kr px 28859 11 -0.175953 1 Kr pz 28860 28861 Vector 10 Occ=2.000000D+00 E=-3.424746D+00 28862 MO Center= 6.6D-17, 2.4D-16, -4.7D-17, r^2= 1.1D-01 28863 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28864 ----- ------------ --------------- ----- ------------ --------------- 28865 21 0.911148 1 Kr dyy 18 -0.624898 1 Kr dxx 28866 20 0.443102 1 Kr dxz 22 -0.399256 1 Kr dyz 28867 23 -0.286250 1 Kr dzz 28868 28869 Vector 11 Occ=2.000000D+00 E=-3.424746D+00 28870 MO Center= -8.4D-18, 4.6D-17, 4.5D-17, r^2= 1.1D-01 28871 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28872 ----- ------------ --------------- ----- ------------ --------------- 28873 22 1.551408 1 Kr dyz 20 -0.438008 1 Kr dxz 28874 21 0.304508 1 Kr dyy 19 -0.298730 1 Kr dxy 28875 18 -0.156193 1 Kr dxx 28876 28877 Vector 12 Occ=2.000000D+00 E=-3.424746D+00 28878 MO Center= -9.1D-17, -7.0D-17, -8.1D-18, r^2= 1.1D-01 28879 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28880 ----- ------------ --------------- ----- ------------ --------------- 28881 19 1.653942 1 Kr dxy 22 0.313149 1 Kr dyz 28882 23 -0.195931 1 Kr dzz 18 0.158471 1 Kr dxx 28883 28884 Vector 13 Occ=2.000000D+00 E=-3.424746D+00 28885 MO Center= 3.7D-17, 2.4D-17, -9.0D-17, r^2= 1.1D-01 28886 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28887 ----- ------------ --------------- ----- ------------ --------------- 28888 20 1.551310 1 Kr dxz 22 0.548720 1 Kr dyz 28889 23 0.278668 1 Kr dzz 21 -0.212348 1 Kr dyy 28890 28891 Vector 14 Occ=2.000000D+00 E=-3.424746D+00 28892 MO Center= -1.8D-16, 4.4D-17, 1.8D-16, r^2= 1.1D-01 28893 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28894 ----- ------------ --------------- ----- ------------ --------------- 28895 23 0.876784 1 Kr dzz 18 -0.737785 1 Kr dxx 28896 20 -0.410661 1 Kr dxz 19 0.363306 1 Kr dxy 28897 28898 Vector 15 Occ=2.000000D+00 E=-9.655813D-01 28899 MO Center= -1.4D-15, -9.8D-16, 5.3D-16, r^2= 8.3D-01 28900 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28901 ----- ------------ --------------- ----- ------------ --------------- 28902 4 0.667664 1 Kr s 3 0.476572 1 Kr s 28903 5 -0.440987 1 Kr s 2 0.170816 1 Kr s 28904 28905 Vector 16 Occ=2.000000D+00 E=-4.270142D-01 28906 MO Center= -4.5D-16, -6.9D-16, -1.3D-16, r^2= 1.2D+00 28907 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28908 ----- ------------ --------------- ----- ------------ --------------- 28909 13 0.727565 1 Kr py 14 0.438772 1 Kr pz 28910 10 0.337120 1 Kr py 12 -0.260245 1 Kr px 28911 16 0.215019 1 Kr py 11 0.203306 1 Kr pz 28912 28913 Vector 17 Occ=2.000000D+00 E=-4.270142D-01 28914 MO Center= 7.9D-16, 7.3D-16, 9.3D-16, r^2= 1.2D+00 28915 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28916 ----- ------------ --------------- ----- ------------ --------------- 28917 12 0.786590 1 Kr px 14 0.412064 1 Kr pz 28918 9 0.364469 1 Kr px 15 0.232463 1 Kr px 28919 11 0.190931 1 Kr pz 28920 28921 Vector 18 Occ=2.000000D+00 E=-4.270142D-01 28922 MO Center= 5.3D-16, -1.1D-15, 1.1D-15, r^2= 1.2D+00 28923 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28924 ----- ------------ --------------- ----- ------------ --------------- 28925 14 0.653668 1 Kr pz 13 -0.509087 1 Kr py 28926 12 -0.321167 1 Kr px 11 0.302879 1 Kr pz 28927 10 -0.235887 1 Kr py 17 0.193180 1 Kr pz 28928 16 -0.150452 1 Kr py 28929 28930 Vector 19 Occ=0.000000D+00 E= 3.343995D-01 28931 MO Center= -7.9D-14, -1.0D-13, 1.4D-13, r^2= 3.6D+00 28932 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28933 ----- ------------ --------------- ----- ------------ --------------- 28934 17 0.938569 1 Kr pz 14 -0.812093 1 Kr pz 28935 16 -0.688255 1 Kr py 13 0.595509 1 Kr py 28936 15 -0.515569 1 Kr px 12 0.446094 1 Kr px 28937 11 -0.265633 1 Kr pz 10 0.194789 1 Kr py 28938 28939 Vector 20 Occ=0.000000D+00 E= 3.343995D-01 28940 MO Center= -9.8D-14, 5.2D-15, -5.0D-14, r^2= 3.6D+00 28941 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28942 ----- ------------ --------------- ----- ------------ --------------- 28943 15 1.131556 1 Kr px 12 -0.979074 1 Kr px 28944 17 0.580380 1 Kr pz 14 -0.502172 1 Kr pz 28945 9 -0.320252 1 Kr px 11 -0.164258 1 Kr pz 28946 28947 Vector 21 Occ=0.000000D+00 E= 3.343995D-01 28948 MO Center= -2.7D-14, 1.1D-13, 6.4D-14, r^2= 3.6D+00 28949 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28950 ----- ------------ --------------- ----- ------------ --------------- 28951 16 1.069377 1 Kr py 13 -0.925274 1 Kr py 28952 17 0.634558 1 Kr pz 14 -0.549049 1 Kr pz 28953 10 -0.302654 1 Kr py 15 -0.272372 1 Kr px 28954 12 0.235669 1 Kr px 11 -0.179592 1 Kr pz 28955 28956 Vector 22 Occ=0.000000D+00 E= 3.389831D-01 28957 MO Center= 2.0D-13, -5.6D-15, -1.6D-13, r^2= 2.8D+00 28958 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28959 ----- ------------ --------------- ----- ------------ --------------- 28960 5 3.559941 1 Kr s 4 1.901406 1 Kr s 28961 24 -0.714953 1 Kr dxx 27 -0.714953 1 Kr dyy 28962 29 -0.714953 1 Kr dzz 3 -0.314035 1 Kr s 28963 2 0.191859 1 Kr s 28964 28965 Vector 23 Occ=0.000000D+00 E= 5.482068D-01 28966 MO Center= 3.2D-16, 9.3D-17, 1.9D-17, r^2= 1.2D+00 28967 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28968 ----- ------------ --------------- ----- ------------ --------------- 28969 26 1.056157 1 Kr dxz 24 0.697465 1 Kr dxx 28970 27 -0.678533 1 Kr dyy 25 -0.288262 1 Kr dxy 28971 20 -0.233479 1 Kr dxz 18 -0.154185 1 Kr dxx 28972 28 -0.152517 1 Kr dyz 28973 28974 Vector 24 Occ=0.000000D+00 E= 5.482068D-01 28975 MO Center= -6.2D-17, -8.3D-17, -6.4D-16, r^2= 1.2D+00 28976 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28977 ----- ------------ --------------- ----- ------------ --------------- 28978 29 1.001434 1 Kr dzz 27 -0.591551 1 Kr dyy 28979 24 -0.409884 1 Kr dxx 26 -0.228840 1 Kr dxz 28980 23 -0.221382 1 Kr dzz 28981 28982 Vector 25 Occ=0.000000D+00 E= 5.482068D-01 28983 MO Center= 9.1D-16, 2.4D-17, -5.5D-16, r^2= 1.2D+00 28984 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28985 ----- ------------ --------------- ----- ------------ --------------- 28986 26 1.339597 1 Kr dxz 24 -0.619915 1 Kr dxx 28987 27 0.465529 1 Kr dyy 20 -0.296137 1 Kr dxz 28988 25 -0.240494 1 Kr dxy 29 0.154386 1 Kr dzz 28989 28990 Vector 26 Occ=0.000000D+00 E= 5.482068D-01 28991 MO Center= -5.1D-16, -9.6D-16, 8.7D-17, r^2= 1.2D+00 28992 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28993 ----- ------------ --------------- ----- ------------ --------------- 28994 25 1.659526 1 Kr dxy 28 -0.507583 1 Kr dyz 28995 19 -0.366862 1 Kr dxy 26 0.287032 1 Kr dxz 28996 28997 Vector 27 Occ=0.000000D+00 E= 5.482068D-01 28998 MO Center= -2.6D-16, 6.5D-16, -1.8D-15, r^2= 1.2D+00 28999 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29000 ----- ------------ --------------- ----- ------------ --------------- 29001 28 1.677827 1 Kr dyz 25 0.452845 1 Kr dxy 29002 22 -0.370908 1 Kr dyz 26 0.267447 1 Kr dxz 29003 29004 Vector 28 Occ=0.000000D+00 E= 1.864648D+00 29005 MO Center= 1.1D-17, -2.3D-16, -8.2D-17, r^2= 1.7D+00 29006 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29007 ----- ------------ --------------- ----- ------------ --------------- 29008 5 4.020162 1 Kr s 24 -1.969388 1 Kr dxx 29009 27 -1.969388 1 Kr dyy 29 -1.969388 1 Kr dzz 29010 3 -0.944417 1 Kr s 4 -0.527882 1 Kr s 29011 2 -0.161267 1 Kr s 29012 29013 ----------------------- 29014 Performance information 29015 ----------------------- 29016 29017 Timer overhead = 4.00D-07 seconds/call 29018 29019 Nr. of calls CPU time (s) Wall time (s) GFlops 29020 --------------- ------------------- ------------------------------ ------------------- 29021Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 29022dft: 1-e 5 5 5 0.0 2.50E-4 9.99E-4 2.54E-4 2.55E-4 2.55E-4 5.10E-5 0.0 0.0 0.0 29023dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 29024dft: xc 5 5 5 0.70 0.70 0.70 0.70 0.70 0.70 0.14 0.0 0.0 0.0 29025dft:xcrho 40 50 55 8.90E-2 9.30E-2 9.70E-2 9.34E-2 9.55E-2 9.75E-2 1.77E-3 0.0 0.0 0.0 29026dft:tabcd 40 50 55 5.90E-2 6.12E-2 6.50E-2 5.95E-2 6.12E-2 6.39E-2 1.16E-3 0.0 0.0 0.0 29027dft:ebf 40 50 55 3.50E-2 3.72E-2 4.00E-2 3.44E-2 3.65E-2 3.87E-2 7.04E-4 0.0 0.0 0.0 29028dft:excf 40 50 55 2.70E-2 3.07E-2 3.70E-2 2.82E-2 2.95E-2 3.07E-2 5.58E-4 0.0 0.0 0.0 29029dft:diag 6 6 6 0.0 0.0 0.0 8.22E-4 8.23E-4 8.24E-4 1.37E-4 0.0 0.0 0.0 29030dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.96E-5 4.22E-5 8.44E-6 0.0 0.0 0.0 29031dft:bld12 5 5 5 0.0 0.0 0.0 6.29E-4 6.31E-4 6.33E-4 1.27E-4 0.0 0.0 0.0 29032dft:diis 5 5 5 3.00E-3 4.50E-3 5.00E-3 2.15E-3 2.15E-3 2.15E-3 4.30E-4 0.0 0.0 0.0 29033dft:fockb 5 5 5 0.70 0.70 0.70 0.70 0.70 0.70 0.14 0.0 0.0 0.0 29034dft:dgemm 41 41 41 1.00E-3 2.50E-3 3.00E-3 1.60E-3 1.65E-3 1.67E-3 4.08E-5 0.0 0.0 0.0 29035dft:scfen 1 1 1 2.00E-3 4.00E-3 5.00E-3 4.55E-3 4.55E-3 4.55E-3 4.55E-3 0.0 0.0 0.0 29036dft:scf 1 1 1 0.83 0.84 0.84 0.84 0.84 0.84 0.84 0.0 0.0 0.0 29037dft:total 1 1 1 0.85 0.85 0.86 0.86 0.86 0.86 0.86 0.0 0.0 0.0 29038 29039 The average no. of pstat calls per process was 2.81D+02 29040 with a timing overhead of 1.12D-04s 29041 29042 29043 Task times cpu: 0.9s wall: 0.9s 29044 29045 29046 NWChem Input Module 29047 ------------------- 29048 29049 29050 29051 NWChem DFT Module 29052 ----------------- 29053 29054 29055 29056 29057 Summary of "ao basis" -> "ao basis" (cartesian) 29058 ------------------------------------------------------------------------------ 29059 Tag Description Shells Functions and Types 29060 ---------------- ------------------------------ ------ --------------------- 29061 Kr user specified 11 29 5s4p2d 29062 29063 29064 Caching 1-el integrals 29065 29066 General Information 29067 ------------------- 29068 SCF calculation type: DFT 29069 Wavefunction type: closed shell. 29070 No. of atoms : 1 29071 No. of electrons : 36 29072 Alpha electrons : 18 29073 Beta electrons : 18 29074 Charge : 0 29075 Spin multiplicity: 1 29076 Use of symmetry is: off; symmetry adaption is: off 29077 Maximum number of iterations: 30 29078 AO basis - number of functions: 29 29079 number of shells: 11 29080 Convergence on energy requested: 1.00D-06 29081 Convergence on density requested: 1.00D-05 29082 Convergence on gradient requested: 5.00D-04 29083 29084 XC Information 29085 -------------- 29086 Slater Exchange Functional 1.000 local 29087 VWN V Correlation Functional 1.000 local 29088 29089 Grid Information 29090 ---------------- 29091 Grid used for XC integration: medium 29092 Radial quadrature: Mura-Knowles 29093 Angular quadrature: Lebedev. 29094 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 29095 --- ---------- --------- --------- --------- 29096 Kr 1.15 112 5.0 590 29097 Grid pruning is: on 29098 Number of quadrature shells: 112 29099 Spatial weights used: Erf1 29100 29101 Convergence Information 29102 ----------------------- 29103 Convergence aids based upon iterative change in 29104 total energy or number of iterations. 29105 Levelshifting, if invoked, occurs when the 29106 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 29107 DIIS, if invoked, will attempt to extrapolate 29108 using up to (NFOCK): 10 stored Fock matrices. 29109 29110 Damping( 0%) Levelshifting(0.5) DIIS 29111 --------------- ------------------- --------------- 29112 dE on: start ASAP start 29113 dE off: 2 iters 30 iters 30 iters 29114 29115 29116 Screening Tolerance Information 29117 ------------------------------- 29118 Density screening/tol_rho: 1.00D-10 29119 AO Gaussian exp screening on grid/accAOfunc: 14 29120 CD Gaussian exp screening on grid/accCDfunc: 20 29121 XC Gaussian exp screening on grid/accXCfunc: 20 29122 Schwarz screening/accCoul: 1.00D-08 29123 29124 ================================== 29125 === Current Density Functional === 29126 ================================== 29127 29128 0.50000000 Hartree-Fock Exchange 29129 1.00000000 BECKEHANDH (AD Becke, J.Chem.Phys. 98, 1372 (1993) doi:10.1063/1.464304) 29130 29131 Superposition of Atomic Density Guess 29132 ------------------------------------- 29133 29134 Sum of atomic energies: -2751.43658543 29135 29136 Non-variational initial energy 29137 ------------------------------ 29138 29139 Total energy = -2751.436585 29140 1-e energy = -3827.731820 29141 2-e energy = 1076.295235 29142 HOMO = -0.525439 29143 LUMO = 0.441898 29144 29145 Time after variat. SCF: 59.5 29146 Time prior to 1st pass: 59.5 29147 29148 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 29149 Record size in doubles = 12289 No. of grid_pts per rec = 3070 29150 Max. records in memory = 7 Max. recs in file = 253312716 29151 29152 29153 Memory utilization after 1st SCF pass: 29154 Heap Space remaining (MW): 13.02 13016800 29155 Stack Space remaining (MW): 13.11 13106953 29156 29157 convergence iter energy DeltaE RMS-Dens Diis-err time 29158 ---------------- ----- ----------------- --------- --------- --------- ------ 29159 d= 0,ls=0.0,diis 1 -2750.4994441618 -2.75D+03 5.08D-03 7.33D-01 59.6 29160 d= 0,ls=0.0,diis 2 -2750.5016484215 -2.20D-03 4.02D-04 1.09D-04 59.7 29161 d= 0,ls=0.0,diis 3 -2750.5016569028 -8.48D-06 6.01D-05 1.29D-06 59.8 29162 d= 0,ls=0.0,diis 4 -2750.5016570473 -1.45D-07 2.00D-05 1.49D-07 59.9 29163 d= 0,ls=0.0,diis 5 -2750.5016570671 -1.98D-08 3.10D-06 6.38D-09 60.0 29164 29165 29166 Total DFT energy = -2750.501657067144 29167 One electron energy = -3827.634018195927 29168 Coulomb energy = 1169.770174529849 29169 Exchange-Corr. energy = -92.637813401066 29170 Nuclear repulsion energy = 0.000000000000 29171 29172 Numeric. integr. density = 35.999999986953 29173 29174 Total iterative time = 0.5s 29175 29176 29177 29178 DFT Final Molecular Orbital Analysis 29179 ------------------------------------ 29180 29181 Vector 8 Occ=2.000000D+00 E=-7.750542D+00 29182 MO Center= -2.4D-14, 1.6D-14, -1.6D-14, r^2= 9.7D-02 29183 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29184 ----- ------------ --------------- ----- ------------ --------------- 29185 9 0.835696 1 Kr px 11 0.566859 1 Kr pz 29186 10 -0.413744 1 Kr py 6 -0.345140 1 Kr px 29187 8 -0.234111 1 Kr pz 7 0.170875 1 Kr py 29188 29189 Vector 9 Occ=2.000000D+00 E=-7.750542D+00 29190 MO Center= -1.1D-14, -5.0D-14, -1.6D-14, r^2= 9.7D-02 29191 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29192 ----- ------------ --------------- ----- ------------ --------------- 29193 10 1.000985 1 Kr py 7 -0.413404 1 Kr py 29194 11 0.349363 1 Kr pz 9 0.258601 1 Kr px 29195 29196 Vector 10 Occ=2.000000D+00 E=-3.475000D+00 29197 MO Center= -1.8D-15, -1.9D-15, -3.5D-15, r^2= 1.1D-01 29198 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29199 ----- ------------ --------------- ----- ------------ --------------- 29200 23 0.872998 1 Kr dzz 21 -0.645820 1 Kr dyy 29201 20 0.601307 1 Kr dxz 19 -0.367402 1 Kr dxy 29202 18 -0.227178 1 Kr dxx 29203 29204 Vector 11 Occ=2.000000D+00 E=-3.475000D+00 29205 MO Center= -8.4D-16, -6.1D-16, 5.9D-16, r^2= 1.1D-01 29206 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29207 ----- ------------ --------------- ----- ------------ --------------- 29208 22 0.975983 1 Kr dyz 18 0.664319 1 Kr dxx 29209 21 -0.635262 1 Kr dyy 20 -0.547198 1 Kr dxz 29210 29211 Vector 12 Occ=2.000000D+00 E=-3.475000D+00 29212 MO Center= -2.1D-15, -1.4D-15, -3.3D-15, r^2= 1.1D-01 29213 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29214 ----- ------------ --------------- ----- ------------ --------------- 29215 20 0.878046 1 Kr dxz 22 -0.872254 1 Kr dyz 29216 18 0.689511 1 Kr dxx 23 -0.384212 1 Kr dzz 29217 21 -0.305299 1 Kr dyy 29218 29219 Vector 13 Occ=2.000000D+00 E=-3.475000D+00 29220 MO Center= -6.8D-16, -1.3D-15, 3.3D-16, r^2= 1.1D-01 29221 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29222 ----- ------------ --------------- ----- ------------ --------------- 29223 19 0.996700 1 Kr dxy 22 -0.945703 1 Kr dyz 29224 20 -0.890936 1 Kr dxz 23 0.274998 1 Kr dzz 29225 21 -0.257108 1 Kr dyy 29226 29227 Vector 14 Occ=2.000000D+00 E=-3.475000D+00 29228 MO Center= -3.2D-15, -3.5D-15, -2.7D-15, r^2= 1.1D-01 29229 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29230 ----- ------------ --------------- ----- ------------ --------------- 29231 19 1.346731 1 Kr dxy 20 0.860175 1 Kr dxz 29232 22 0.592003 1 Kr dyz 29233 29234 Vector 15 Occ=2.000000D+00 E=-9.890978D-01 29235 MO Center= 2.4D-14, 2.5D-14, 2.4D-14, r^2= 8.3D-01 29236 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29237 ----- ------------ --------------- ----- ------------ --------------- 29238 4 0.659935 1 Kr s 3 0.483260 1 Kr s 29239 5 -0.453467 1 Kr s 2 0.170083 1 Kr s 29240 29241 Vector 16 Occ=2.000000D+00 E=-4.354636D-01 29242 MO Center= 6.8D-16, 2.2D-15, 2.2D-15, r^2= 1.2D+00 29243 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29244 ----- ------------ --------------- ----- ------------ --------------- 29245 14 0.657481 1 Kr pz 12 -0.573699 1 Kr px 29246 11 0.305949 1 Kr pz 9 -0.266963 1 Kr px 29247 17 0.202221 1 Kr pz 15 -0.176452 1 Kr px 29248 29249 Vector 17 Occ=2.000000D+00 E=-4.354636D-01 29250 MO Center= 8.7D-15, 1.4D-16, 7.5D-15, r^2= 1.2D+00 29251 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29252 ----- ------------ --------------- ----- ------------ --------------- 29253 12 0.656465 1 Kr px 14 0.584588 1 Kr pz 29254 9 0.305477 1 Kr px 11 0.272030 1 Kr pz 29255 15 0.201909 1 Kr px 17 0.179802 1 Kr pz 29256 29257 Vector 18 Occ=2.000000D+00 E=-4.354636D-01 29258 MO Center= 1.7D-15, 8.1D-15, 3.2D-16, r^2= 1.2D+00 29259 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29260 ----- ------------ --------------- ----- ------------ --------------- 29261 13 0.870329 1 Kr py 10 0.404995 1 Kr py 29262 16 0.267687 1 Kr py 29263 29264 Vector 19 Occ=0.000000D+00 E= 3.501797D-01 29265 MO Center= -2.0D-13, 4.8D-13, -4.1D-12, r^2= 3.6D+00 29266 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29267 ----- ------------ --------------- ----- ------------ --------------- 29268 17 1.261345 1 Kr pz 14 -1.098724 1 Kr pz 29269 11 -0.360673 1 Kr pz 29270 29271 Vector 20 Occ=0.000000D+00 E= 3.501797D-01 29272 MO Center= -3.8D-12, 2.7D-13, 2.1D-13, r^2= 3.6D+00 29273 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29274 ----- ------------ --------------- ----- ------------ --------------- 29275 15 1.265942 1 Kr px 12 -1.102728 1 Kr px 29276 9 -0.361987 1 Kr px 29277 29278 Vector 21 Occ=0.000000D+00 E= 3.501797D-01 29279 MO Center= -4.1D-13, -5.2D-12, -5.8D-13, r^2= 3.6D+00 29280 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29281 ----- ------------ --------------- ----- ------------ --------------- 29282 16 1.259578 1 Kr py 13 -1.097185 1 Kr py 29283 10 -0.360167 1 Kr py 29284 29285 Vector 22 Occ=0.000000D+00 E= 3.556991D-01 29286 MO Center= 4.4D-12, 4.4D-12, 4.4D-12, r^2= 2.8D+00 29287 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29288 ----- ------------ --------------- ----- ------------ --------------- 29289 5 3.579398 1 Kr s 4 1.900227 1 Kr s 29290 24 -0.725402 1 Kr dxx 27 -0.725402 1 Kr dyy 29291 29 -0.725402 1 Kr dzz 3 -0.313772 1 Kr s 29292 2 0.191383 1 Kr s 29293 29294 Vector 23 Occ=0.000000D+00 E= 5.818783D-01 29295 MO Center= 1.1D-15, 1.1D-15, 2.8D-15, r^2= 1.2D+00 29296 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29297 ----- ------------ --------------- ----- ------------ --------------- 29298 29 0.961052 1 Kr dzz 24 -0.543460 1 Kr dxx 29299 25 -0.521297 1 Kr dxy 27 -0.417592 1 Kr dyy 29300 26 -0.239688 1 Kr dxz 23 -0.212852 1 Kr dzz 29301 29302 Vector 24 Occ=0.000000D+00 E= 5.818783D-01 29303 MO Center= -2.7D-16, 2.1D-15, 4.5D-16, r^2= 1.2D+00 29304 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29305 ----- ------------ --------------- ----- ------------ --------------- 29306 27 -0.892885 1 Kr dyy 24 0.847818 1 Kr dxx 29307 28 -0.233605 1 Kr dyz 21 0.197754 1 Kr dyy 29308 18 -0.187773 1 Kr dxx 25 -0.159415 1 Kr dxy 29309 29310 Vector 25 Occ=0.000000D+00 E= 5.818783D-01 29311 MO Center= 1.3D-15, -5.4D-17, 9.7D-16, r^2= 1.2D+00 29312 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29313 ----- ------------ --------------- ----- ------------ --------------- 29314 26 1.734796 1 Kr dxz 20 -0.384219 1 Kr dxz 29315 25 -0.261481 1 Kr dxy 29316 29317 Vector 26 Occ=0.000000D+00 E= 5.818783D-01 29318 MO Center= 1.7D-16, 1.8D-16, 7.7D-16, r^2= 1.2D+00 29319 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29320 ----- ------------ --------------- ----- ------------ --------------- 29321 28 1.745015 1 Kr dyz 22 -0.386482 1 Kr dyz 29322 29323 Vector 27 Occ=0.000000D+00 E= 5.818783D-01 29324 MO Center= 7.8D-16, 7.9D-16, 9.9D-17, r^2= 1.2D+00 29325 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29326 ----- ------------ --------------- ----- ------------ --------------- 29327 25 1.657275 1 Kr dxy 19 -0.367049 1 Kr dxy 29328 29 0.321009 1 Kr dzz 27 -0.219083 1 Kr dyy 29329 26 0.201097 1 Kr dxz 29330 29331 Vector 28 Occ=0.000000D+00 E= 1.907945D+00 29332 MO Center= 2.2D-14, 2.2D-14, 2.2D-14, r^2= 1.7D+00 29333 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29334 ----- ------------ --------------- ----- ------------ --------------- 29335 5 4.002253 1 Kr s 24 -1.965995 1 Kr dxx 29336 27 -1.965995 1 Kr dyy 29 -1.965995 1 Kr dzz 29337 3 -0.941052 1 Kr s 4 -0.538082 1 Kr s 29338 2 -0.163003 1 Kr s 29339 29340 ----------------------- 29341 Performance information 29342 ----------------------- 29343 29344 Timer overhead = 3.00D-07 seconds/call 29345 29346 Nr. of calls CPU time (s) Wall time (s) GFlops 29347 --------------- ------------------- ------------------------------ ------------------- 29348Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 29349dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.56E-4 2.57E-4 2.58E-4 5.16E-5 0.0 0.0 0.0 29350dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 29351dft: xc 5 5 5 0.51 0.51 0.51 0.52 0.52 0.52 0.10 0.0 0.0 0.0 29352dft:xcrho 40 50 65 1.40E-2 1.50E-2 1.60E-2 1.46E-2 1.58E-2 1.65E-2 2.55E-4 0.0 0.0 0.0 29353dft:tabcd 40 50 65 1.20E-2 1.27E-2 1.40E-2 1.11E-2 1.17E-2 1.21E-2 1.86E-4 0.0 0.0 0.0 29354dft:ebf 40 50 65 5.00E-3 7.75E-3 1.10E-2 1.02E-2 1.10E-2 1.20E-2 1.84E-4 0.0 0.0 0.0 29355dft:excf 40 50 65 8.00E-3 1.00E-2 1.20E-2 9.26E-3 9.79E-3 1.03E-2 1.59E-4 0.0 0.0 0.0 29356dft:diag 6 6 6 9.99E-4 1.00E-3 1.00E-3 8.21E-4 8.22E-4 8.23E-4 1.37E-4 0.0 0.0 0.0 29357dft:vcoul 5 5 5 0.0 5.00E-4 1.00E-3 4.60E-5 4.77E-5 4.94E-5 9.87E-6 0.0 0.0 0.0 29358dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 6.43E-4 6.45E-4 6.48E-4 1.30E-4 0.0 0.0 0.0 29359dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 2.15E-3 2.15E-3 2.15E-3 4.30E-4 0.0 0.0 0.0 29360dft:fockb 5 5 5 0.51 0.51 0.51 0.52 0.52 0.52 0.10 0.0 0.0 0.0 29361dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 1.61E-3 1.65E-3 1.67E-3 4.08E-5 0.0 0.0 0.0 29362dft:scfen 1 1 1 1.00E-3 2.00E-3 3.00E-3 4.40E-3 4.40E-3 4.40E-3 4.40E-3 0.0 0.0 0.0 29363dft:scf 1 1 1 0.64 0.65 0.65 0.66 0.66 0.66 0.66 0.0 0.0 0.0 29364dft:total 1 1 1 0.66 0.67 0.67 0.68 0.68 0.68 0.68 0.0 0.0 0.0 29365 29366 The average no. of pstat calls per process was 2.81D+02 29367 with a timing overhead of 8.43D-05s 29368 29369 29370 Task times cpu: 0.7s wall: 0.7s 29371 29372 29373 NWChem Input Module 29374 ------------------- 29375 29376 29377 29378 NWChem DFT Module 29379 ----------------- 29380 29381 29382 29383 29384 Summary of "ao basis" -> "ao basis" (cartesian) 29385 ------------------------------------------------------------------------------ 29386 Tag Description Shells Functions and Types 29387 ---------------- ------------------------------ ------ --------------------- 29388 Kr user specified 11 29 5s4p2d 29389 29390 29391 Caching 1-el integrals 29392 29393 General Information 29394 ------------------- 29395 SCF calculation type: DFT 29396 Wavefunction type: closed shell. 29397 No. of atoms : 1 29398 No. of electrons : 36 29399 Alpha electrons : 18 29400 Beta electrons : 18 29401 Charge : 0 29402 Spin multiplicity: 1 29403 Use of symmetry is: off; symmetry adaption is: off 29404 Maximum number of iterations: 30 29405 AO basis - number of functions: 29 29406 number of shells: 11 29407 Convergence on energy requested: 1.00D-06 29408 Convergence on density requested: 1.00D-05 29409 Convergence on gradient requested: 5.00D-04 29410 29411 XC Information 29412 -------------- 29413 Slater Exchange Functional 1.000 local 29414 VWN V Correlation Functional 1.000 local 29415 29416 Grid Information 29417 ---------------- 29418 Grid used for XC integration: medium 29419 Radial quadrature: Mura-Knowles 29420 Angular quadrature: Lebedev. 29421 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 29422 --- ---------- --------- --------- --------- 29423 Kr 1.15 112 5.0 590 29424 Grid pruning is: on 29425 Number of quadrature shells: 112 29426 Spatial weights used: Erf1 29427 29428 Convergence Information 29429 ----------------------- 29430 Convergence aids based upon iterative change in 29431 total energy or number of iterations. 29432 Levelshifting, if invoked, occurs when the 29433 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 29434 DIIS, if invoked, will attempt to extrapolate 29435 using up to (NFOCK): 10 stored Fock matrices. 29436 29437 Damping( 0%) Levelshifting(0.5) DIIS 29438 --------------- ------------------- --------------- 29439 dE on: start ASAP start 29440 dE off: 2 iters 30 iters 30 iters 29441 29442 29443 Screening Tolerance Information 29444 ------------------------------- 29445 Density screening/tol_rho: 1.00D-10 29446 AO Gaussian exp screening on grid/accAOfunc: 14 29447 CD Gaussian exp screening on grid/accCDfunc: 20 29448 XC Gaussian exp screening on grid/accXCfunc: 20 29449 Schwarz screening/accCoul: 1.00D-08 29450 29451 ================================== 29452 === Current Density Functional === 29453 ================================== 29454 29455 0.50000000 Hartree-Fock Exchange 29456 1.00000000 BHLYP (BHANDHLYP, Gaussian inc.) 29457 29458 Superposition of Atomic Density Guess 29459 ------------------------------------- 29460 29461 Sum of atomic energies: -2751.43658543 29462 29463 Non-variational initial energy 29464 ------------------------------ 29465 29466 Total energy = -2751.436585 29467 1-e energy = -3827.731820 29468 2-e energy = 1076.295235 29469 HOMO = -0.525439 29470 LUMO = 0.441898 29471 29472 Time after variat. SCF: 60.2 29473 Time prior to 1st pass: 60.2 29474 29475 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 29476 Record size in doubles = 12289 No. of grid_pts per rec = 3070 29477 Max. records in memory = 7 Max. recs in file = 253312716 29478 29479 29480 Memory utilization after 1st SCF pass: 29481 Heap Space remaining (MW): 13.02 13016800 29482 Stack Space remaining (MW): 13.11 13106953 29483 29484 convergence iter energy DeltaE RMS-Dens Diis-err time 29485 ---------------- ----- ----------------- --------- --------- --------- ------ 29486 d= 0,ls=0.0,diis 1 -2753.2311505291 -2.75D+03 4.45D-03 1.79D-01 60.3 29487 d= 0,ls=0.0,diis 2 -2753.2327841837 -1.63D-03 7.76D-04 1.09D-04 60.4 29488 d= 0,ls=0.0,diis 3 -2753.2328041998 -2.00D-05 2.14D-04 2.32D-05 60.5 29489 d= 0,ls=0.0,diis 4 -2753.2328070192 -2.82D-06 2.28D-05 2.39D-07 60.7 29490 d= 0,ls=0.0,diis 5 -2753.2328070509 -3.17D-08 1.65D-06 5.72D-10 60.8 29491 29492 29493 Total DFT energy = -2753.232807050852 29494 One electron energy = -3827.891468745661 29495 Coulomb energy = 1170.044723746147 29496 Exchange-Corr. energy = -95.386062051339 29497 Nuclear repulsion energy = 0.000000000000 29498 29499 Numeric. integr. density = 35.999999987124 29500 29501 Total iterative time = 0.6s 29502 29503 29504 29505 DFT Final Molecular Orbital Analysis 29506 ------------------------------------ 29507 29508 Vector 8 Occ=2.000000D+00 E=-7.773575D+00 29509 MO Center= 1.8D-16, -1.9D-16, 1.5D-16, r^2= 9.7D-02 29510 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29511 ----- ------------ --------------- ----- ------------ --------------- 29512 9 0.826831 1 Kr px 10 -0.672829 1 Kr py 29513 6 -0.341233 1 Kr px 7 0.277676 1 Kr py 29514 11 0.235224 1 Kr pz 29515 29516 Vector 9 Occ=2.000000D+00 E=-7.773575D+00 29517 MO Center= 1.5D-16, 3.6D-16, -7.6D-17, r^2= 9.7D-02 29518 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29519 ----- ------------ --------------- ----- ------------ --------------- 29520 10 0.757079 1 Kr py 11 0.659501 1 Kr pz 29521 9 0.428448 1 Kr px 7 -0.312446 1 Kr py 29522 8 -0.272175 1 Kr pz 6 -0.176820 1 Kr px 29523 29524 Vector 10 Occ=2.000000D+00 E=-3.489505D+00 29525 MO Center= -1.1D-16, -1.1D-16, -4.3D-17, r^2= 1.1D-01 29526 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29527 ----- ------------ --------------- ----- ------------ --------------- 29528 18 0.885750 1 Kr dxx 21 -0.767146 1 Kr dyy 29529 20 -0.351045 1 Kr dxz 22 -0.257182 1 Kr dyz 29530 29531 Vector 11 Occ=2.000000D+00 E=-3.489505D+00 29532 MO Center= 1.6D-16, 2.3D-17, 1.6D-16, r^2= 1.1D-01 29533 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29534 ----- ------------ --------------- ----- ------------ --------------- 29535 23 0.954126 1 Kr dzz 21 -0.564360 1 Kr dyy 29536 18 -0.389766 1 Kr dxx 19 -0.381176 1 Kr dxy 29537 22 -0.230719 1 Kr dyz 29538 29539 Vector 12 Occ=2.000000D+00 E=-3.489505D+00 29540 MO Center= -9.4D-17, -8.5D-17, -1.6D-16, r^2= 1.1D-01 29541 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29542 ----- ------------ --------------- ----- ------------ --------------- 29543 22 1.360669 1 Kr dyz 19 0.943210 1 Kr dxy 29544 21 -0.246407 1 Kr dyy 23 0.220563 1 Kr dzz 29545 29546 Vector 13 Occ=2.000000D+00 E=-3.489505D+00 29547 MO Center= -4.4D-17, 5.1D-17, 4.5D-17, r^2= 1.1D-01 29548 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29549 ----- ------------ --------------- ----- ------------ --------------- 29550 19 1.330893 1 Kr dxy 22 -0.968398 1 Kr dyz 29551 20 -0.426481 1 Kr dxz 29552 29553 Vector 14 Occ=2.000000D+00 E=-3.489505D+00 29554 MO Center= 9.6D-17, -4.8D-17, -9.6D-17, r^2= 1.1D-01 29555 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29556 ----- ------------ --------------- ----- ------------ --------------- 29557 20 1.627899 1 Kr dxz 19 0.396768 1 Kr dxy 29558 22 -0.239680 1 Kr dyz 18 0.171679 1 Kr dxx 29559 29560 Vector 15 Occ=2.000000D+00 E=-1.000274D+00 29561 MO Center= -6.2D-16, 2.8D-16, 3.3D-16, r^2= 8.3D-01 29562 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29563 ----- ------------ --------------- ----- ------------ --------------- 29564 4 0.663885 1 Kr s 3 0.480006 1 Kr s 29565 5 -0.451970 1 Kr s 2 0.170313 1 Kr s 29566 29567 Vector 16 Occ=2.000000D+00 E=-4.451662D-01 29568 MO Center= -1.7D-16, -1.0D-15, -2.8D-16, r^2= 1.2D+00 29569 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29570 ----- ------------ --------------- ----- ------------ --------------- 29571 14 0.707844 1 Kr pz 12 0.500799 1 Kr px 29572 11 0.328774 1 Kr pz 9 0.232608 1 Kr px 29573 17 0.215948 1 Kr pz 13 0.165675 1 Kr py 29574 15 0.152783 1 Kr px 29575 29576 Vector 17 Occ=2.000000D+00 E=-4.451662D-01 29577 MO Center= -1.3D-18, -6.4D-16, 2.1D-16, r^2= 1.2D+00 29578 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29579 ----- ------------ --------------- ----- ------------ --------------- 29580 13 0.756248 1 Kr py 12 -0.436001 1 Kr px 29581 10 0.351256 1 Kr py 16 0.230715 1 Kr py 29582 9 -0.202511 1 Kr px 29583 29584 Vector 18 Occ=2.000000D+00 E=-4.451662D-01 29585 MO Center= 3.0D-17, 1.8D-16, -2.2D-16, r^2= 1.2D+00 29586 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29587 ----- ------------ --------------- ----- ------------ --------------- 29588 12 0.581717 1 Kr px 14 -0.510847 1 Kr pz 29589 13 0.424184 1 Kr py 9 0.270192 1 Kr px 29590 11 -0.237274 1 Kr pz 10 0.197022 1 Kr py 29591 15 0.177470 1 Kr px 17 -0.155849 1 Kr pz 29592 29593 Vector 19 Occ=0.000000D+00 E= 3.385252D-01 29594 MO Center= 6.4D-15, 5.9D-15, 1.5D-14, r^2= 3.6D+00 29595 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29596 ----- ------------ --------------- ----- ------------ --------------- 29597 17 1.105267 1 Kr pz 14 -0.961442 1 Kr pz 29598 15 0.466006 1 Kr px 16 0.421986 1 Kr py 29599 12 -0.405366 1 Kr px 13 -0.367074 1 Kr py 29600 11 -0.315096 1 Kr pz 29601 29602 Vector 20 Occ=0.000000D+00 E= 3.385252D-01 29603 MO Center= -2.2D-14, 8.9D-15, 6.5D-15, r^2= 3.6D+00 29604 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29605 ----- ------------ --------------- ----- ------------ --------------- 29606 15 1.145066 1 Kr px 12 -0.996062 1 Kr px 29607 16 -0.459602 1 Kr py 13 0.399796 1 Kr py 29608 9 -0.326442 1 Kr px 17 -0.307312 1 Kr pz 29609 14 0.267322 1 Kr pz 29610 29611 Vector 21 Occ=0.000000D+00 E= 3.385252D-01 29612 MO Center= -1.0D-14, -3.9D-14, 1.9D-14, r^2= 3.6D+00 29613 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29614 ----- ------------ --------------- ----- ------------ --------------- 29615 16 1.107946 1 Kr py 13 -0.963772 1 Kr py 29616 17 -0.548446 1 Kr pz 14 0.477079 1 Kr pz 29617 10 -0.315860 1 Kr py 15 0.297511 1 Kr px 29618 12 -0.258797 1 Kr px 11 0.156354 1 Kr pz 29619 29620 Vector 22 Occ=0.000000D+00 E= 3.464001D-01 29621 MO Center= 2.5D-14, 2.5D-14, -4.0D-14, r^2= 2.8D+00 29622 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29623 ----- ------------ --------------- ----- ------------ --------------- 29624 5 3.583927 1 Kr s 4 1.898767 1 Kr s 29625 24 -0.727283 1 Kr dxx 27 -0.727283 1 Kr dyy 29626 29 -0.727283 1 Kr dzz 3 -0.315948 1 Kr s 29627 2 0.190772 1 Kr s 29628 29629 Vector 23 Occ=0.000000D+00 E= 5.733242D-01 29630 MO Center= 5.5D-16, 6.3D-16, -2.9D-16, r^2= 1.2D+00 29631 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29632 ----- ------------ --------------- ----- ------------ --------------- 29633 28 0.955642 1 Kr dyz 25 0.911074 1 Kr dxy 29634 27 -0.572380 1 Kr dyy 24 0.549419 1 Kr dxx 29635 26 -0.336050 1 Kr dxz 22 -0.211368 1 Kr dyz 29636 19 -0.201511 1 Kr dxy 29637 29638 Vector 24 Occ=0.000000D+00 E= 5.733242D-01 29639 MO Center= 1.1D-16, 5.5D-16, -2.9D-16, r^2= 1.2D+00 29640 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29641 ----- ------------ --------------- ----- ------------ --------------- 29642 28 1.326142 1 Kr dyz 27 0.567819 1 Kr dyy 29643 29 -0.463606 1 Kr dzz 25 -0.422368 1 Kr dxy 29644 22 -0.293315 1 Kr dyz 26 0.287724 1 Kr dxz 29645 29646 Vector 25 Occ=0.000000D+00 E= 5.733242D-01 29647 MO Center= -2.3D-16, -3.5D-16, -2.4D-16, r^2= 1.2D+00 29648 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29649 ----- ------------ --------------- ----- ------------ --------------- 29650 25 0.818500 1 Kr dxy 29 -0.802393 1 Kr dzz 29651 28 -0.608707 1 Kr dyz 27 0.498518 1 Kr dyy 29652 26 -0.326180 1 Kr dxz 24 0.303875 1 Kr dxx 29653 19 -0.181035 1 Kr dxy 23 0.177473 1 Kr dzz 29654 29655 Vector 26 Occ=0.000000D+00 E= 5.733242D-01 29656 MO Center= 3.2D-16, -2.1D-16, 5.5D-16, r^2= 1.2D+00 29657 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29658 ----- ------------ --------------- ----- ------------ --------------- 29659 25 0.866659 1 Kr dxy 24 -0.784127 1 Kr dxx 29660 26 -0.669324 1 Kr dxz 29 0.411496 1 Kr dzz 29661 27 0.372631 1 Kr dyy 28 0.266613 1 Kr dyz 29662 19 -0.191687 1 Kr dxy 18 0.173433 1 Kr dxx 29663 29664 Vector 27 Occ=0.000000D+00 E= 5.733242D-01 29665 MO Center= 1.1D-15, -5.4D-16, -8.8D-16, r^2= 1.2D+00 29666 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29667 ----- ------------ --------------- ----- ------------ --------------- 29668 26 1.538229 1 Kr dxz 25 0.828710 1 Kr dxy 29669 20 -0.340224 1 Kr dxz 19 -0.183293 1 Kr dxy 29670 29671 Vector 28 Occ=0.000000D+00 E= 1.896503D+00 29672 MO Center= -9.8D-18, 2.2D-16, 1.2D-17, r^2= 1.7D+00 29673 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29674 ----- ------------ --------------- ----- ------------ --------------- 29675 5 3.998943 1 Kr s 24 -1.965678 1 Kr dxx 29676 27 -1.965678 1 Kr dyy 29 -1.965678 1 Kr dzz 29677 3 -0.936183 1 Kr s 4 -0.540196 1 Kr s 29678 2 -0.162886 1 Kr s 29679 29680 ----------------------- 29681 Performance information 29682 ----------------------- 29683 29684 Timer overhead = 2.00D-07 seconds/call 29685 29686 Nr. of calls CPU time (s) Wall time (s) GFlops 29687 --------------- ------------------- ------------------------------ ------------------- 29688Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 29689dft: 1-e 5 5 5 0.0 0.0 0.0 2.43E-4 2.46E-4 2.48E-4 4.97E-5 0.0 0.0 0.0 29690dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 29691dft: xc 5 5 5 0.63 0.63 0.63 0.63 0.63 0.63 0.13 0.0 0.0 0.0 29692dft:xcrho 35 51 75 3.90E-2 4.05E-2 4.40E-2 4.12E-2 4.17E-2 4.22E-2 5.62E-4 0.0 0.0 0.0 29693dft:tabcd 35 50 73 5.70E-2 5.90E-2 6.30E-2 5.69E-2 5.94E-2 6.18E-2 8.47E-4 0.0 0.0 0.0 29694dft:ebf 35 51 75 3.50E-2 3.77E-2 4.00E-2 3.62E-2 3.67E-2 3.75E-2 5.00E-4 0.0 0.0 0.0 29695dft:excf 35 50 73 1.40E-2 1.85E-2 2.10E-2 1.85E-2 1.87E-2 1.89E-2 2.59E-4 0.0 0.0 0.0 29696dft:diag 6 6 6 0.0 0.0 0.0 8.18E-4 8.20E-4 8.21E-4 1.37E-4 0.0 0.0 0.0 29697dft:vcoul 5 5 5 0.0 0.0 0.0 4.05E-5 4.27E-5 4.43E-5 8.87E-6 0.0 0.0 0.0 29698dft:bld12 5 5 5 0.0 0.0 0.0 6.29E-4 6.30E-4 6.31E-4 1.26E-4 0.0 0.0 0.0 29699dft:diis 5 5 5 2.00E-3 3.25E-3 4.00E-3 2.14E-3 2.14E-3 2.14E-3 4.28E-4 0.0 0.0 0.0 29700dft:fockb 5 5 5 0.63 0.63 0.63 0.63 0.63 0.63 0.13 0.0 0.0 0.0 29701dft:dgemm 41 41 41 9.99E-4 1.50E-3 2.00E-3 1.60E-3 1.65E-3 1.67E-3 4.07E-5 0.0 0.0 0.0 29702dft:scfen 1 1 1 2.00E-3 3.50E-3 5.00E-3 4.64E-3 4.65E-3 4.65E-3 4.65E-3 0.0 0.0 0.0 29703dft:scf 1 1 1 0.76 0.76 0.77 0.77 0.77 0.77 0.77 0.0 0.0 0.0 29704dft:total 1 1 1 0.78 0.78 0.79 0.80 0.80 0.80 0.80 0.0 0.0 0.0 29705 29706 The average no. of pstat calls per process was 2.83D+02 29707 with a timing overhead of 5.66D-05s 29708 29709 29710 Task times cpu: 0.8s wall: 0.8s 29711 29712 29713 NWChem Input Module 29714 ------------------- 29715 29716 29717 29718 NWChem DFT Module 29719 ----------------- 29720 29721 29722 29723 29724 Summary of "ao basis" -> "ao basis" (cartesian) 29725 ------------------------------------------------------------------------------ 29726 Tag Description Shells Functions and Types 29727 ---------------- ------------------------------ ------ --------------------- 29728 Kr user specified 11 29 5s4p2d 29729 29730 29731 Caching 1-el integrals 29732 29733 General Information 29734 ------------------- 29735 SCF calculation type: DFT 29736 Wavefunction type: closed shell. 29737 No. of atoms : 1 29738 No. of electrons : 36 29739 Alpha electrons : 18 29740 Beta electrons : 18 29741 Charge : 0 29742 Spin multiplicity: 1 29743 Use of symmetry is: off; symmetry adaption is: off 29744 Maximum number of iterations: 30 29745 AO basis - number of functions: 29 29746 number of shells: 11 29747 Convergence on energy requested: 1.00D-06 29748 Convergence on density requested: 1.00D-05 29749 Convergence on gradient requested: 5.00D-04 29750 29751 XC Information 29752 -------------- 29753 Slater Exchange Functional 1.000 local 29754 VWN V Correlation Functional 1.000 local 29755 29756 Grid Information 29757 ---------------- 29758 Grid used for XC integration: medium 29759 Radial quadrature: Mura-Knowles 29760 Angular quadrature: Lebedev. 29761 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 29762 --- ---------- --------- --------- --------- 29763 Kr 1.15 112 5.0 590 29764 Grid pruning is: on 29765 Number of quadrature shells: 112 29766 Spatial weights used: Erf1 29767 29768 Convergence Information 29769 ----------------------- 29770 Convergence aids based upon iterative change in 29771 total energy or number of iterations. 29772 Levelshifting, if invoked, occurs when the 29773 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 29774 DIIS, if invoked, will attempt to extrapolate 29775 using up to (NFOCK): 10 stored Fock matrices. 29776 29777 Damping( 0%) Levelshifting(0.5) DIIS 29778 --------------- ------------------- --------------- 29779 dE on: start ASAP start 29780 dE off: 2 iters 30 iters 30 iters 29781 29782 29783 Screening Tolerance Information 29784 ------------------------------- 29785 Density screening/tol_rho: 1.00D-10 29786 AO Gaussian exp screening on grid/accAOfunc: 14 29787 CD Gaussian exp screening on grid/accCDfunc: 20 29788 XC Gaussian exp screening on grid/accXCfunc: 20 29789 Schwarz screening/accCoul: 1.00D-08 29790 29791 ================================== 29792 === Current Density Functional === 29793 ================================== 29794 29795 1.00000000 BOP (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 110, 10664 (1999) doi:10.1063/1.479012) 29796 29797 Superposition of Atomic Density Guess 29798 ------------------------------------- 29799 29800 Sum of atomic energies: -2751.43658543 29801 29802 Non-variational initial energy 29803 ------------------------------ 29804 29805 Total energy = -2751.436585 29806 1-e energy = -3827.731820 29807 2-e energy = 1076.295235 29808 HOMO = -0.525439 29809 LUMO = 0.441898 29810 29811 Time after variat. SCF: 61.0 29812 Time prior to 1st pass: 61.0 29813 29814 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 29815 Record size in doubles = 12289 No. of grid_pts per rec = 3070 29816 Max. records in memory = 7 Max. recs in file = 253312716 29817 29818 29819 Memory utilization after 1st SCF pass: 29820 Heap Space remaining (MW): 13.02 13016800 29821 Stack Space remaining (MW): 13.11 13106953 29822 29823 convergence iter energy DeltaE RMS-Dens Diis-err time 29824 ---------------- ----- ----------------- --------- --------- --------- ------ 29825 d= 0,ls=0.0,diis 1 -2753.2133997407 -2.75D+03 9.10D-03 7.25D-01 61.1 29826 d= 0,ls=0.0,diis 2 -2753.2193366707 -5.94D-03 2.01D-03 1.22D-03 61.2 29827 d= 0,ls=0.0,diis 3 -2753.2194199675 -8.33D-05 9.77D-04 1.74D-04 61.3 29828 d= 0,ls=0.0,diis 4 -2753.2194461443 -2.62D-05 2.71D-04 3.89D-05 61.4 29829 d= 0,ls=0.0,diis 5 -2753.2194511734 -5.03D-06 7.17D-07 1.52D-10 61.5 29830 d= 0,ls=0.0,diis 6 -2753.2194511734 -3.05D-11 7.46D-09 2.64D-14 61.6 29831 29832 29833 Total DFT energy = -2753.219451173410 29834 One electron energy = -3827.502618232771 29835 Coulomb energy = 1169.623977148431 29836 Exchange-Corr. energy = -95.340810089071 29837 Nuclear repulsion energy = 0.000000000000 29838 29839 Numeric. integr. density = 35.999999987061 29840 29841 Total iterative time = 0.7s 29842 29843 29844 29845 DFT Final Molecular Orbital Analysis 29846 ------------------------------------ 29847 29848 Vector 8 Occ=2.000000D+00 E=-7.129491D+00 29849 MO Center= -6.0D-17, 1.2D-16, 2.8D-16, r^2= 9.8D-02 29850 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29851 ----- ------------ --------------- ----- ------------ --------------- 29852 11 0.728155 1 Kr pz 9 -0.638843 1 Kr px 29853 10 -0.499490 1 Kr py 8 -0.300240 1 Kr pz 29854 6 0.263415 1 Kr px 7 0.205955 1 Kr py 29855 29856 Vector 9 Occ=2.000000D+00 E=-7.129491D+00 29857 MO Center= 1.3D-16, 5.1D-17, -3.6D-17, r^2= 9.8D-02 29858 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29859 ----- ------------ --------------- ----- ------------ --------------- 29860 9 0.803498 1 Kr px 11 0.735042 1 Kr pz 29861 6 -0.331307 1 Kr px 8 -0.303080 1 Kr pz 29862 29863 Vector 10 Occ=2.000000D+00 E=-3.084759D+00 29864 MO Center= 7.1D-17, 2.6D-17, -7.8D-17, r^2= 1.1D-01 29865 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29866 ----- ------------ --------------- ----- ------------ --------------- 29867 20 1.574270 1 Kr dxz 19 -0.671921 1 Kr dxy 29868 29869 Vector 11 Occ=2.000000D+00 E=-3.084759D+00 29870 MO Center= -1.3D-16, -6.3D-17, -7.0D-17, r^2= 1.1D-01 29871 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29872 ----- ------------ --------------- ----- ------------ --------------- 29873 19 1.519387 1 Kr dxy 20 0.632129 1 Kr dxz 29874 22 0.492352 1 Kr dyz 29875 29876 Vector 12 Occ=2.000000D+00 E=-3.084759D+00 29877 MO Center= -4.2D-17, 8.9D-18, -1.2D-16, r^2= 1.1D-01 29878 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29879 ----- ------------ --------------- ----- ------------ --------------- 29880 23 0.954625 1 Kr dzz 21 -0.698828 1 Kr dyy 29881 18 -0.255798 1 Kr dxx 20 0.173156 1 Kr dxz 29882 29883 Vector 13 Occ=2.000000D+00 E=-3.084759D+00 29884 MO Center= -1.2D-16, 5.4D-17, 7.1D-18, r^2= 1.1D-01 29885 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29886 ----- ------------ --------------- ----- ------------ --------------- 29887 18 0.955612 1 Kr dxx 21 -0.696157 1 Kr dyy 29888 23 -0.259454 1 Kr dzz 29889 29890 Vector 14 Occ=2.000000D+00 E=-3.084759D+00 29891 MO Center= 6.9D-18, -4.3D-17, -4.3D-18, r^2= 1.1D-01 29892 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29893 ----- ------------ --------------- ----- ------------ --------------- 29894 22 1.644772 1 Kr dyz 19 -0.434622 1 Kr dxy 29895 20 -0.214349 1 Kr dxz 29896 29897 Vector 15 Occ=2.000000D+00 E=-8.075045D-01 29898 MO Center= -1.0D-16, 7.5D-16, -4.6D-16, r^2= 8.2D-01 29899 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29900 ----- ------------ --------------- ----- ------------ --------------- 29901 4 0.680197 1 Kr s 3 0.483776 1 Kr s 29902 5 -0.449855 1 Kr s 2 0.175223 1 Kr s 29903 29904 Vector 16 Occ=2.000000D+00 E=-3.321658D-01 29905 MO Center= -9.3D-16, -1.5D-15, -3.1D-16, r^2= 1.2D+00 29906 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29907 ----- ------------ --------------- ----- ------------ --------------- 29908 13 0.807348 1 Kr py 10 0.377638 1 Kr py 29909 12 -0.354045 1 Kr px 16 0.247078 1 Kr py 29910 9 -0.165605 1 Kr px 29911 29912 Vector 17 Occ=2.000000D+00 E=-3.321658D-01 29913 MO Center= 2.2D-15, 2.9D-15, 9.1D-15, r^2= 1.2D+00 29914 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29915 ----- ------------ --------------- ----- ------------ --------------- 29916 14 0.881025 1 Kr pz 11 0.412100 1 Kr pz 29917 17 0.269625 1 Kr pz 29918 29919 Vector 18 Occ=2.000000D+00 E=-3.321658D-01 29920 MO Center= 8.6D-16, 5.5D-17, -2.8D-16, r^2= 1.2D+00 29921 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29922 ----- ------------ --------------- ----- ------------ --------------- 29923 12 0.807896 1 Kr px 9 0.377894 1 Kr px 29924 13 0.353012 1 Kr py 15 0.247245 1 Kr px 29925 10 0.165121 1 Kr py 29926 29927 Vector 19 Occ=0.000000D+00 E= 2.735399D-01 29928 MO Center= -5.6D-14, 1.2D-14, 1.1D-13, r^2= 3.6D+00 29929 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29930 ----- ------------ --------------- ----- ------------ --------------- 29931 17 1.136034 1 Kr pz 14 -0.988734 1 Kr pz 29932 15 -0.556458 1 Kr px 12 0.484307 1 Kr px 29933 11 -0.326016 1 Kr pz 9 0.159691 1 Kr px 29934 29935 Vector 20 Occ=0.000000D+00 E= 2.735399D-01 29936 MO Center= 2.9D-13, -3.8D-14, 1.5D-13, r^2= 3.6D+00 29937 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29938 ----- ------------ --------------- ----- ------------ --------------- 29939 15 1.127886 1 Kr px 12 -0.981642 1 Kr px 29940 17 0.568718 1 Kr pz 14 -0.494977 1 Kr pz 29941 9 -0.323678 1 Kr px 11 -0.163209 1 Kr pz 29942 29943 Vector 21 Occ=0.000000D+00 E= 2.735399D-01 29944 MO Center= 3.1D-14, 2.1D-13, -8.2D-15, r^2= 3.6D+00 29945 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29946 ----- ------------ --------------- ----- ------------ --------------- 29947 16 1.256696 1 Kr py 13 -1.093751 1 Kr py 29948 10 -0.360643 1 Kr py 15 0.186354 1 Kr px 29949 12 -0.162191 1 Kr px 29950 29951 Vector 22 Occ=0.000000D+00 E= 2.758633D-01 29952 MO Center= -2.7D-13, -1.8D-13, -2.5D-13, r^2= 2.7D+00 29953 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29954 ----- ------------ --------------- ----- ------------ --------------- 29955 5 3.499903 1 Kr s 4 1.906602 1 Kr s 29956 24 -0.684524 1 Kr dxx 27 -0.684524 1 Kr dyy 29957 29 -0.684524 1 Kr dzz 3 -0.301976 1 Kr s 29958 2 0.194968 1 Kr s 29959 29960 Vector 23 Occ=0.000000D+00 E= 4.682138D-01 29961 MO Center= 2.4D-15, -1.1D-15, -1.0D-14, r^2= 1.2D+00 29962 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29963 ----- ------------ --------------- ----- ------------ --------------- 29964 29 -0.888975 1 Kr dzz 24 0.854121 1 Kr dxx 29965 23 0.199885 1 Kr dzz 28 -0.194110 1 Kr dyz 29966 18 -0.192048 1 Kr dxx 29967 29968 Vector 24 Occ=0.000000D+00 E= 4.682138D-01 29969 MO Center= 2.8D-16, 3.6D-16, 5.6D-16, r^2= 1.2D+00 29970 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29971 ----- ------------ --------------- ----- ------------ --------------- 29972 27 1.009291 1 Kr dyy 24 -0.548875 1 Kr dxx 29973 29 -0.460416 1 Kr dzz 21 -0.226938 1 Kr dyy 29974 28 -0.161133 1 Kr dyz 26 -0.157541 1 Kr dxz 29975 29976 Vector 25 Occ=0.000000D+00 E= 4.682138D-01 29977 MO Center= 9.1D-17, -7.6D-16, 5.5D-16, r^2= 1.2D+00 29978 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29979 ----- ------------ --------------- ----- ------------ --------------- 29980 28 1.690312 1 Kr dyz 22 -0.380065 1 Kr dyz 29981 26 -0.347873 1 Kr dxz 25 -0.298175 1 Kr dxy 29982 29983 Vector 26 Occ=0.000000D+00 E= 4.682138D-01 29984 MO Center= -2.6D-15, 1.2D-15, -7.2D-16, r^2= 1.2D+00 29985 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29986 ----- ------------ --------------- ----- ------------ --------------- 29987 25 1.368383 1 Kr dxy 26 -1.096384 1 Kr dxz 29988 19 -0.307679 1 Kr dxy 20 0.246521 1 Kr dxz 29989 29990 Vector 27 Occ=0.000000D+00 E= 4.682138D-01 29991 MO Center= 1.3D-16, -6.0D-16, -1.6D-16, r^2= 1.2D+00 29992 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29993 ----- ------------ --------------- ----- ------------ --------------- 29994 26 1.322538 1 Kr dxz 25 1.065806 1 Kr dxy 29995 28 0.439434 1 Kr dyz 20 -0.297371 1 Kr dxz 29996 19 -0.239645 1 Kr dxy 29997 29998 Vector 28 Occ=0.000000D+00 E= 1.735610D+00 29999 MO Center= -1.9D-16, 2.4D-16, -2.6D-16, r^2= 1.7D+00 30000 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30001 ----- ------------ --------------- ----- ------------ --------------- 30002 5 4.071021 1 Kr s 24 -1.979926 1 Kr dxx 30003 27 -1.979926 1 Kr dyy 29 -1.979926 1 Kr dzz 30004 3 -0.950625 1 Kr s 4 -0.494250 1 Kr s 30005 2 -0.159016 1 Kr s 30006 30007 ----------------------- 30008 Performance information 30009 ----------------------- 30010 30011 Timer overhead = 3.00D-07 seconds/call 30012 30013 Nr. of calls CPU time (s) Wall time (s) GFlops 30014 --------------- ------------------- ------------------------------ ------------------- 30015Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 30016dft: 1-e 6 6 6 0.0 0.0 0.0 2.97E-4 2.98E-4 3.00E-4 5.00E-5 0.0 0.0 0.0 30017dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 30018dft: xc 6 6 6 0.66 0.66 0.66 0.66 0.66 0.66 0.11 0.0 0.0 0.0 30019dft:xcrho 54 60 66 4.70E-2 4.85E-2 5.10E-2 4.74E-2 4.94E-2 5.17E-2 7.84E-4 0.0 0.0 0.0 30020dft:tabcd 54 60 66 6.80E-2 7.15E-2 7.40E-2 6.76E-2 7.05E-2 7.34E-2 1.11E-3 0.0 0.0 0.0 30021dft:ebf 54 60 66 4.00E-2 4.45E-2 4.80E-2 4.20E-2 4.42E-2 4.64E-2 7.02E-4 0.0 0.0 0.0 30022dft:excf 54 60 66 2.20E-2 2.60E-2 3.00E-2 2.54E-2 2.68E-2 2.86E-2 4.34E-4 0.0 0.0 0.0 30023dft:diag 7 7 7 0.0 0.0 0.0 9.62E-4 9.62E-4 9.63E-4 1.38E-4 0.0 0.0 0.0 30024dft:vcoul 6 6 6 0.0 0.0 0.0 4.65E-5 4.82E-5 5.03E-5 8.38E-6 0.0 0.0 0.0 30025dft:bld12 6 6 6 0.0 0.0 0.0 7.53E-4 7.54E-4 7.55E-4 1.26E-4 0.0 0.0 0.0 30026dft:diis 6 6 6 3.00E-3 3.00E-3 3.00E-3 2.55E-3 2.55E-3 2.55E-3 4.25E-4 0.0 0.0 0.0 30027dft:fockb 6 6 6 0.66 0.66 0.66 0.66 0.66 0.66 0.11 0.0 0.0 0.0 30028dft:dgemm 49 49 49 0.0 0.0 0.0 1.91E-3 1.96E-3 1.98E-3 4.04E-5 0.0 0.0 0.0 30029dft:scfen 1 1 1 2.00E-3 2.25E-3 3.00E-3 4.41E-3 4.41E-3 4.41E-3 4.41E-3 0.0 0.0 0.0 30030dft:scf 1 1 1 0.79 0.79 0.80 0.80 0.80 0.80 0.80 0.0 0.0 0.0 30031dft:total 1 1 1 0.81 0.81 0.82 0.83 0.83 0.83 0.83 0.0 0.0 0.0 30032 30033 The average no. of pstat calls per process was 3.36D+02 30034 with a timing overhead of 1.01D-04s 30035 30036 30037 Task times cpu: 0.8s wall: 0.8s 30038 30039 30040 NWChem Input Module 30041 ------------------- 30042 30043 30044 30045 NWChem DFT Module 30046 ----------------- 30047 30048 30049 30050 30051 Summary of "ao basis" -> "ao basis" (cartesian) 30052 ------------------------------------------------------------------------------ 30053 Tag Description Shells Functions and Types 30054 ---------------- ------------------------------ ------ --------------------- 30055 Kr user specified 11 29 5s4p2d 30056 30057 30058 Caching 1-el integrals 30059 30060 General Information 30061 ------------------- 30062 SCF calculation type: DFT 30063 Wavefunction type: closed shell. 30064 No. of atoms : 1 30065 No. of electrons : 36 30066 Alpha electrons : 18 30067 Beta electrons : 18 30068 Charge : 0 30069 Spin multiplicity: 1 30070 Use of symmetry is: off; symmetry adaption is: off 30071 Maximum number of iterations: 30 30072 AO basis - number of functions: 29 30073 number of shells: 11 30074 Convergence on energy requested: 1.00D-06 30075 Convergence on density requested: 1.00D-05 30076 Convergence on gradient requested: 5.00D-04 30077 30078 XC Information 30079 -------------- 30080 Slater Exchange Functional 1.000 local 30081 VWN V Correlation Functional 1.000 local 30082 30083 Grid Information 30084 ---------------- 30085 Grid used for XC integration: medium 30086 Radial quadrature: Mura-Knowles 30087 Angular quadrature: Lebedev. 30088 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 30089 --- ---------- --------- --------- --------- 30090 Kr 1.15 112 5.0 590 30091 Grid pruning is: on 30092 Number of quadrature shells: 112 30093 Spatial weights used: Erf1 30094 30095 Convergence Information 30096 ----------------------- 30097 Convergence aids based upon iterative change in 30098 total energy or number of iterations. 30099 Levelshifting, if invoked, occurs when the 30100 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 30101 DIIS, if invoked, will attempt to extrapolate 30102 using up to (NFOCK): 10 stored Fock matrices. 30103 30104 Damping( 0%) Levelshifting(0.5) DIIS 30105 --------------- ------------------- --------------- 30106 dE on: start ASAP start 30107 dE off: 2 iters 30 iters 30 iters 30108 30109 30110 Screening Tolerance Information 30111 ------------------------------- 30112 Density screening/tol_rho: 1.00D-10 30113 AO Gaussian exp screening on grid/accAOfunc: 14 30114 CD Gaussian exp screening on grid/accCDfunc: 20 30115 XC Gaussian exp screening on grid/accXCfunc: 20 30116 Schwarz screening/accCoul: 1.00D-08 30117 30118 ================================== 30119 === Current Density Functional === 30120 ================================== 30121 30122 0.42800000 Hartree-Fock Exchange 30123 1.00000000 MPW1K (BJ Lynch, PL Fast, M Harris, DG Truhlar, J.Phys.Chem. A 104, 4811 (2000) doi:10.1021/jp000497z) 30124 30125 Superposition of Atomic Density Guess 30126 ------------------------------------- 30127 30128 Sum of atomic energies: -2751.43658543 30129 30130 Non-variational initial energy 30131 ------------------------------ 30132 30133 Total energy = -2751.436585 30134 1-e energy = -3827.731820 30135 2-e energy = 1076.295235 30136 HOMO = -0.525439 30137 LUMO = 0.441898 30138 30139 Time after variat. SCF: 61.8 30140 Time prior to 1st pass: 61.8 30141 30142 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 30143 Record size in doubles = 12289 No. of grid_pts per rec = 3070 30144 Max. records in memory = 7 Max. recs in file = 253312716 30145 30146 30147 Memory utilization after 1st SCF pass: 30148 Heap Space remaining (MW): 13.02 13016800 30149 Stack Space remaining (MW): 13.11 13106953 30150 30151 convergence iter energy DeltaE RMS-Dens Diis-err time 30152 ---------------- ----- ----------------- --------- --------- --------- ------ 30153 d= 0,ls=0.0,diis 1 -2753.4186359954 -2.75D+03 5.61D-03 2.17D-01 61.9 30154 d= 0,ls=0.0,diis 2 -2753.4205412897 -1.91D-03 1.37D-03 3.30D-04 62.0 30155 d= 0,ls=0.0,diis 3 -2753.4205890891 -4.78D-05 3.92D-04 9.39D-05 62.2 30156 d= 0,ls=0.0,diis 4 -2753.4206004883 -1.14D-05 1.38D-05 1.02D-07 62.3 30157 d= 0,ls=0.0,diis 5 -2753.4206005017 -1.35D-08 1.29D-06 5.61D-10 62.4 30158 30159 30160 Total DFT energy = -2753.420600501748 30161 One electron energy = -3828.161623028252 30162 Coulomb energy = 1170.324758972269 30163 Exchange-Corr. energy = -95.583736445765 30164 Nuclear repulsion energy = 0.000000000000 30165 30166 Numeric. integr. density = 35.999999987687 30167 30168 Total iterative time = 0.7s 30169 30170 30171 30172 DFT Final Molecular Orbital Analysis 30173 ------------------------------------ 30174 30175 Vector 8 Occ=2.000000D+00 E=-7.690798D+00 30176 MO Center= 2.3D-16, -2.1D-16, -4.3D-16, r^2= 9.7D-02 30177 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30178 ----- ------------ --------------- ----- ------------ --------------- 30179 11 -0.775772 1 Kr pz 10 0.764147 1 Kr py 30180 8 0.320109 1 Kr pz 7 -0.315312 1 Kr py 30181 30182 Vector 9 Occ=2.000000D+00 E=-7.690798D+00 30183 MO Center= 1.7D-16, 7.9D-17, 5.5D-17, r^2= 9.7D-02 30184 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30185 ----- ------------ --------------- ----- ------------ --------------- 30186 10 0.732913 1 Kr py 11 0.678146 1 Kr pz 30187 9 0.441167 1 Kr px 7 -0.302424 1 Kr py 30188 8 -0.279825 1 Kr pz 6 -0.182040 1 Kr px 30189 30190 Vector 10 Occ=2.000000D+00 E=-3.437771D+00 30191 MO Center= -2.2D-16, 1.3D-16, -2.2D-17, r^2= 1.1D-01 30192 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30193 ----- ------------ --------------- ----- ------------ --------------- 30194 20 1.373802 1 Kr dxz 22 -0.802750 1 Kr dyz 30195 18 -0.344953 1 Kr dxx 21 0.258545 1 Kr dyy 30196 19 -0.217552 1 Kr dxy 30197 30198 Vector 11 Occ=2.000000D+00 E=-3.437771D+00 30199 MO Center= 2.4D-17, -7.1D-19, -1.7D-17, r^2= 1.1D-01 30200 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30201 ----- ------------ --------------- ----- ------------ --------------- 30202 19 1.447032 1 Kr dxy 20 0.690189 1 Kr dxz 30203 22 0.540412 1 Kr dyz 18 0.175030 1 Kr dxx 30204 30205 Vector 12 Occ=2.000000D+00 E=-3.437771D+00 30206 MO Center= 5.4D-17, 2.1D-16, 1.9D-16, r^2= 1.1D-01 30207 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30208 ----- ------------ --------------- ----- ------------ --------------- 30209 23 0.954284 1 Kr dzz 21 -0.701793 1 Kr dyy 30210 18 -0.252491 1 Kr dxx 30211 30212 Vector 13 Occ=2.000000D+00 E=-3.437771D+00 30213 MO Center= -5.8D-17, -1.6D-17, 1.0D-16, r^2= 1.1D-01 30214 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30215 ----- ------------ --------------- ----- ------------ --------------- 30216 22 1.354002 1 Kr dyz 19 -0.816592 1 Kr dxy 30217 20 0.659316 1 Kr dxz 30218 30219 Vector 14 Occ=2.000000D+00 E=-3.437771D+00 30220 MO Center= 5.8D-17, -3.7D-17, 9.9D-18, r^2= 1.1D-01 30221 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30222 ----- ------------ --------------- ----- ------------ --------------- 30223 18 0.880090 1 Kr dxx 21 -0.635632 1 Kr dyy 30224 22 -0.425655 1 Kr dyz 20 0.402837 1 Kr dxz 30225 19 -0.381481 1 Kr dxy 23 -0.244458 1 Kr dzz 30226 30227 Vector 15 Occ=2.000000D+00 E=-9.794615D-01 30228 MO Center= 1.6D-15, -2.1D-15, 2.9D-16, r^2= 8.3D-01 30229 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30230 ----- ------------ --------------- ----- ------------ --------------- 30231 4 0.663887 1 Kr s 3 0.476845 1 Kr s 30232 5 -0.440945 1 Kr s 2 0.170276 1 Kr s 30233 30234 Vector 16 Occ=2.000000D+00 E=-4.367156D-01 30235 MO Center= 8.1D-16, -8.9D-16, 2.5D-16, r^2= 1.2D+00 30236 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30237 ----- ------------ --------------- ----- ------------ --------------- 30238 14 0.762819 1 Kr pz 13 0.454185 1 Kr py 30239 11 0.353706 1 Kr pz 17 0.226249 1 Kr pz 30240 10 0.210598 1 Kr py 30241 30242 Vector 17 Occ=2.000000D+00 E=-4.367156D-01 30243 MO Center= -1.4D-15, -6.3D-16, -8.8D-17, r^2= 1.2D+00 30244 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30245 ----- ------------ --------------- ----- ------------ --------------- 30246 12 0.885658 1 Kr px 9 0.410664 1 Kr px 30247 15 0.262682 1 Kr px 30248 30249 Vector 18 Occ=2.000000D+00 E=-4.367156D-01 30250 MO Center= 1.0D-15, 6.2D-16, -1.0D-15, r^2= 1.2D+00 30251 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30252 ----- ------------ --------------- ----- ------------ --------------- 30253 13 0.760534 1 Kr py 14 -0.454141 1 Kr pz 30254 10 0.352647 1 Kr py 16 0.225571 1 Kr py 30255 11 -0.210578 1 Kr pz 30256 30257 Vector 19 Occ=0.000000D+00 E= 3.353890D-01 30258 MO Center= 1.4D-14, -8.1D-15, 1.1D-13, r^2= 3.6D+00 30259 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30260 ----- ------------ --------------- ----- ------------ --------------- 30261 17 1.259784 1 Kr pz 14 -1.090676 1 Kr pz 30262 11 -0.356897 1 Kr pz 15 0.158293 1 Kr px 30263 30264 Vector 20 Occ=0.000000D+00 E= 3.353890D-01 30265 MO Center= -7.7D-14, -3.4D-13, -1.4D-14, r^2= 3.6D+00 30266 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30267 ----- ------------ --------------- ----- ------------ --------------- 30268 16 1.240419 1 Kr py 13 -1.073911 1 Kr py 30269 10 -0.351411 1 Kr py 15 0.280434 1 Kr px 30270 12 -0.242789 1 Kr px 30271 30272 Vector 21 Occ=0.000000D+00 E= 3.353890D-01 30273 MO Center= 3.2D-13, -7.1D-14, -4.5D-14, r^2= 3.6D+00 30274 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30275 ----- ------------ --------------- ----- ------------ --------------- 30276 15 1.231391 1 Kr px 12 -1.066094 1 Kr px 30277 9 -0.348853 1 Kr px 16 -0.271057 1 Kr py 30278 13 0.234671 1 Kr py 17 -0.173862 1 Kr pz 30279 14 0.150523 1 Kr pz 30280 30281 Vector 22 Occ=0.000000D+00 E= 3.393726D-01 30282 MO Center= -2.6D-13, 4.2D-13, -5.5D-14, r^2= 2.8D+00 30283 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30284 ----- ------------ --------------- ----- ------------ --------------- 30285 5 3.556134 1 Kr s 4 1.902852 1 Kr s 30286 24 -0.713421 1 Kr dxx 27 -0.713421 1 Kr dyy 30287 29 -0.713421 1 Kr dzz 3 -0.312730 1 Kr s 30288 2 0.192273 1 Kr s 30289 30290 Vector 23 Occ=0.000000D+00 E= 5.464755D-01 30291 MO Center= -3.7D-16, 9.8D-17, 1.5D-16, r^2= 1.2D+00 30292 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30293 ----- ------------ --------------- ----- ------------ --------------- 30294 27 0.910356 1 Kr dyy 24 -0.809201 1 Kr dxx 30295 26 0.354903 1 Kr dxz 21 -0.201590 1 Kr dyy 30296 18 0.179190 1 Kr dxx 30297 30298 Vector 24 Occ=0.000000D+00 E= 5.464755D-01 30299 MO Center= -7.8D-17, 3.4D-16, -2.3D-16, r^2= 1.2D+00 30300 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30301 ----- ------------ --------------- ----- ------------ --------------- 30302 29 1.013586 1 Kr dzz 24 -0.587455 1 Kr dxx 30303 27 -0.426131 1 Kr dyy 23 -0.224449 1 Kr dzz 30304 30305 Vector 25 Occ=0.000000D+00 E= 5.464755D-01 30306 MO Center= 2.5D-16, 1.1D-15, 4.0D-16, r^2= 1.2D+00 30307 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30308 ----- ------------ --------------- ----- ------------ --------------- 30309 28 1.722845 1 Kr dyz 22 -0.381508 1 Kr dyz 30310 26 0.355220 1 Kr dxz 30311 30312 Vector 26 Occ=0.000000D+00 E= 5.464755D-01 30313 MO Center= -1.3D-15, 3.8D-16, -2.4D-16, r^2= 1.2D+00 30314 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30315 ----- ------------ --------------- ----- ------------ --------------- 30316 26 1.440523 1 Kr dxz 25 -0.936733 1 Kr dxy 30317 20 -0.318991 1 Kr dxz 28 -0.286005 1 Kr dyz 30318 19 0.207431 1 Kr dxy 30319 30320 Vector 27 Occ=0.000000D+00 E= 5.464755D-01 30321 MO Center= -2.5D-16, 4.7D-16, 3.1D-16, r^2= 1.2D+00 30322 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30323 ----- ------------ --------------- ----- ------------ --------------- 30324 25 1.494815 1 Kr dxy 26 0.884700 1 Kr dxz 30325 19 -0.331013 1 Kr dxy 28 -0.249641 1 Kr dyz 30326 20 -0.195909 1 Kr dxz 30327 30328 Vector 28 Occ=0.000000D+00 E= 1.872544D+00 30329 MO Center= 1.2D-16, 1.6D-16, 5.6D-17, r^2= 1.7D+00 30330 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30331 ----- ------------ --------------- ----- ------------ --------------- 30332 5 4.024122 1 Kr s 24 -1.970367 1 Kr dxx 30333 27 -1.970367 1 Kr dyy 29 -1.970367 1 Kr dzz 30334 3 -0.941476 1 Kr s 4 -0.528204 1 Kr s 30335 2 -0.161810 1 Kr s 30336 30337 ----------------------- 30338 Performance information 30339 ----------------------- 30340 30341 Timer overhead = 2.00D-07 seconds/call 30342 30343 Nr. of calls CPU time (s) Wall time (s) GFlops 30344 --------------- ------------------- ------------------------------ ------------------- 30345Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 30346dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.58E-4 2.59E-4 2.59E-4 5.18E-5 0.0 0.0 0.0 30347dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 30348dft: xc 5 5 5 0.64 0.65 0.65 0.65 0.65 0.65 0.13 0.0 0.0 0.0 30349dft:xcrho 45 50 55 3.50E-2 3.90E-2 4.30E-2 3.87E-2 4.02E-2 4.36E-2 7.93E-4 0.0 0.0 0.0 30350dft:tabcd 45 50 55 5.40E-2 5.70E-2 6.20E-2 5.45E-2 5.69E-2 6.07E-2 1.10E-3 0.0 0.0 0.0 30351dft:ebf 45 50 55 3.00E-2 3.37E-2 4.00E-2 3.33E-2 3.61E-2 3.99E-2 7.25E-4 0.0 0.0 0.0 30352dft:excf 45 50 55 3.40E-2 3.72E-2 4.00E-2 3.44E-2 3.64E-2 3.77E-2 6.86E-4 0.0 0.0 0.0 30353dft:diag 6 6 6 1.00E-3 1.00E-3 1.00E-3 8.37E-4 8.38E-4 8.39E-4 1.40E-4 0.0 0.0 0.0 30354dft:vcoul 5 5 5 0.0 0.0 0.0 3.91E-5 4.08E-5 4.20E-5 8.39E-6 0.0 0.0 0.0 30355dft:bld12 5 5 5 2.00E-3 2.00E-3 2.00E-3 6.48E-4 6.48E-4 6.49E-4 1.30E-4 0.0 0.0 0.0 30356dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.12E-3 2.12E-3 2.12E-3 4.24E-4 0.0 0.0 0.0 30357dft:fockb 5 5 5 0.64 0.65 0.65 0.65 0.65 0.65 0.13 0.0 0.0 0.0 30358dft:dgemm 41 41 41 3.00E-3 3.00E-3 3.00E-3 1.61E-3 1.66E-3 1.67E-3 4.08E-5 0.0 0.0 0.0 30359dft:scfen 1 1 1 3.00E-3 4.00E-3 5.00E-3 4.45E-3 4.45E-3 4.46E-3 4.46E-3 0.0 0.0 0.0 30360dft:scf 1 1 1 0.78 0.78 0.79 0.79 0.79 0.79 0.79 0.0 0.0 0.0 30361dft:total 1 1 1 0.80 0.80 0.81 0.81 0.81 0.81 0.81 0.0 0.0 0.0 30362 30363 The average no. of pstat calls per process was 2.81D+02 30364 with a timing overhead of 5.62D-05s 30365 30366 30367 Task times cpu: 0.8s wall: 0.8s 30368 30369 30370 NWChem Input Module 30371 ------------------- 30372 30373 30374 30375 NWChem DFT Module 30376 ----------------- 30377 30378 30379 30380 30381 Summary of "ao basis" -> "ao basis" (cartesian) 30382 ------------------------------------------------------------------------------ 30383 Tag Description Shells Functions and Types 30384 ---------------- ------------------------------ ------ --------------------- 30385 Kr user specified 11 29 5s4p2d 30386 30387 30388 Caching 1-el integrals 30389 30390 General Information 30391 ------------------- 30392 SCF calculation type: DFT 30393 Wavefunction type: closed shell. 30394 No. of atoms : 1 30395 No. of electrons : 36 30396 Alpha electrons : 18 30397 Beta electrons : 18 30398 Charge : 0 30399 Spin multiplicity: 1 30400 Use of symmetry is: off; symmetry adaption is: off 30401 Maximum number of iterations: 30 30402 AO basis - number of functions: 29 30403 number of shells: 11 30404 Convergence on energy requested: 1.00D-06 30405 Convergence on density requested: 1.00D-05 30406 Convergence on gradient requested: 5.00D-04 30407 30408 XC Information 30409 -------------- 30410 Slater Exchange Functional 1.000 local 30411 VWN V Correlation Functional 1.000 local 30412 30413 Grid Information 30414 ---------------- 30415 Grid used for XC integration: medium 30416 Radial quadrature: Mura-Knowles 30417 Angular quadrature: Lebedev. 30418 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 30419 --- ---------- --------- --------- --------- 30420 Kr 1.15 112 5.0 590 30421 Grid pruning is: on 30422 Number of quadrature shells: 112 30423 Spatial weights used: Erf1 30424 30425 Convergence Information 30426 ----------------------- 30427 Convergence aids based upon iterative change in 30428 total energy or number of iterations. 30429 Levelshifting, if invoked, occurs when the 30430 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 30431 DIIS, if invoked, will attempt to extrapolate 30432 using up to (NFOCK): 10 stored Fock matrices. 30433 30434 Damping( 0%) Levelshifting(0.5) DIIS 30435 --------------- ------------------- --------------- 30436 dE on: start ASAP start 30437 dE off: 2 iters 30 iters 30 iters 30438 30439 30440 Screening Tolerance Information 30441 ------------------------------- 30442 Density screening/tol_rho: 1.00D-10 30443 AO Gaussian exp screening on grid/accAOfunc: 14 30444 CD Gaussian exp screening on grid/accCDfunc: 20 30445 XC Gaussian exp screening on grid/accXCfunc: 20 30446 Schwarz screening/accCoul: 1.00D-08 30447 30448 ================================== 30449 === Current Density Functional === 30450 ================================== 30451 30452 0.31000000 Hartree-Fock Exchange 30453 1.00000000 MPW1B95 (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) 30454 30455 Superposition of Atomic Density Guess 30456 ------------------------------------- 30457 30458 Sum of atomic energies: -2751.43658543 30459 30460 Non-variational initial energy 30461 ------------------------------ 30462 30463 Total energy = -2751.436585 30464 1-e energy = -3827.731820 30465 2-e energy = 1076.295235 30466 HOMO = -0.525439 30467 LUMO = 0.441898 30468 30469 Time after variat. SCF: 62.6 30470 Time prior to 1st pass: 62.6 30471 30472 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 30473 Record size in doubles = 12289 No. of grid_pts per rec = 3070 30474 Max. records in memory = 7 Max. recs in file = 253312716 30475 30476 30477 Memory utilization after 1st SCF pass: 30478 Heap Space remaining (MW): 13.02 13016800 30479 Stack Space remaining (MW): 13.11 13106953 30480 30481 convergence iter energy DeltaE RMS-Dens Diis-err time 30482 ---------------- ----- ----------------- --------- --------- --------- ------ 30483 d= 0,ls=0.0,diis 1 -2753.6365511554 -2.75D+03 6.83D-03 3.19D-01 62.7 30484 d= 0,ls=0.0,diis 2 -2753.6392243768 -2.67D-03 2.18D-03 6.57D-04 62.9 30485 d= 0,ls=0.0,diis 3 -2753.6393153598 -9.10D-05 7.09D-04 2.72D-04 63.0 30486 d= 0,ls=0.0,diis 4 -2753.6393521318 -3.68D-05 2.78D-05 3.40D-07 63.2 30487 d= 0,ls=0.0,diis 5 -2753.6393521833 -5.15D-08 1.39D-06 8.74D-10 63.3 30488 30489 30490 Total DFT energy = -2753.639352183312 30491 One electron energy = -3828.167429638001 30492 Coulomb energy = 1170.327581344750 30493 Exchange-Corr. energy = -95.799503890061 30494 Nuclear repulsion energy = 0.000000000000 30495 30496 Numeric. integr. density = 35.999999987613 30497 30498 Total iterative time = 0.7s 30499 30500 30501 30502 DFT Final Molecular Orbital Analysis 30503 ------------------------------------ 30504 30505 Vector 8 Occ=2.000000D+00 E=-7.523836D+00 30506 MO Center= -4.1D-16, -1.2D-16, -1.2D-16, r^2= 9.7D-02 30507 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30508 ----- ------------ --------------- ----- ------------ --------------- 30509 9 1.035120 1 Kr px 6 -0.426859 1 Kr px 30510 11 0.343676 1 Kr pz 30511 30512 Vector 9 Occ=2.000000D+00 E=-7.523836D+00 30513 MO Center= 1.0D-16, 9.5D-17, 1.2D-16, r^2= 9.7D-02 30514 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30515 ----- ------------ --------------- ----- ------------ --------------- 30516 11 1.035403 1 Kr pz 8 -0.426975 1 Kr pz 30517 9 -0.342157 1 Kr px 30518 30519 Vector 10 Occ=2.000000D+00 E=-3.337755D+00 30520 MO Center= -4.1D-17, 3.2D-18, 5.6D-18, r^2= 1.1D-01 30521 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30522 ----- ------------ --------------- ----- ------------ --------------- 30523 20 1.705161 1 Kr dxz 19 -0.191211 1 Kr dxy 30524 30525 Vector 11 Occ=2.000000D+00 E=-3.337755D+00 30526 MO Center= -1.7D-17, -1.9D-17, 2.8D-17, r^2= 1.1D-01 30527 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30528 ----- ------------ --------------- ----- ------------ --------------- 30529 22 1.301404 1 Kr dyz 19 -0.948737 1 Kr dxy 30530 23 -0.332231 1 Kr dzz 21 0.266307 1 Kr dyy 30531 30532 Vector 12 Occ=2.000000D+00 E=-3.337755D+00 30533 MO Center= -8.0D-17, 1.1D-16, -3.2D-17, r^2= 1.1D-01 30534 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30535 ----- ------------ --------------- ----- ------------ --------------- 30536 19 1.330891 1 Kr dxy 22 1.029804 1 Kr dyz 30537 20 0.227784 1 Kr dxz 18 -0.159309 1 Kr dxx 30538 30539 Vector 13 Occ=2.000000D+00 E=-3.337755D+00 30540 MO Center= -1.9D-18, 1.8D-18, -1.1D-17, r^2= 1.1D-01 30541 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30542 ----- ------------ --------------- ----- ------------ --------------- 30543 23 0.907066 1 Kr dzz 21 -0.617185 1 Kr dyy 30544 19 -0.487949 1 Kr dxy 22 0.389313 1 Kr dyz 30545 18 -0.289881 1 Kr dxx 30546 30547 Vector 14 Occ=2.000000D+00 E=-3.337755D+00 30548 MO Center= 1.4D-16, -1.3D-16, -1.0D-17, r^2= 1.1D-01 30549 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30550 ----- ------------ --------------- ----- ------------ --------------- 30551 18 0.934993 1 Kr dxx 21 -0.730784 1 Kr dyy 30552 23 -0.204209 1 Kr dzz 22 0.201428 1 Kr dyz 30553 30554 Vector 15 Occ=2.000000D+00 E=-9.242369D-01 30555 MO Center= 5.9D-16, -9.3D-16, 1.2D-15, r^2= 8.3D-01 30556 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30557 ----- ------------ --------------- ----- ------------ --------------- 30558 4 0.671919 1 Kr s 3 0.477958 1 Kr s 30559 5 -0.442064 1 Kr s 2 0.172011 1 Kr s 30560 30561 Vector 16 Occ=2.000000D+00 E=-4.029114D-01 30562 MO Center= 1.5D-16, -2.1D-16, -1.0D-15, r^2= 1.2D+00 30563 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30564 ----- ------------ --------------- ----- ------------ --------------- 30565 14 0.882588 1 Kr pz 11 0.409754 1 Kr pz 30566 17 0.262766 1 Kr pz 30567 30568 Vector 17 Occ=2.000000D+00 E=-4.029114D-01 30569 MO Center= -3.0D-16, 2.6D-16, 1.2D-15, r^2= 1.2D+00 30570 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30571 ----- ------------ --------------- ----- ------------ --------------- 30572 12 0.859440 1 Kr px 9 0.399007 1 Kr px 30573 15 0.255874 1 Kr px 13 0.200958 1 Kr py 30574 30575 Vector 18 Occ=2.000000D+00 E=-4.029114D-01 30576 MO Center= 5.1D-17, 6.7D-16, 5.6D-16, r^2= 1.2D+00 30577 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30578 ----- ------------ --------------- ----- ------------ --------------- 30579 13 0.864098 1 Kr py 10 0.401170 1 Kr py 30580 16 0.257261 1 Kr py 12 -0.201241 1 Kr px 30581 30582 Vector 19 Occ=0.000000D+00 E= 3.149165D-01 30583 MO Center= 1.2D-15, -1.2D-14, 1.3D-13, r^2= 3.6D+00 30584 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30585 ----- ------------ --------------- ----- ------------ --------------- 30586 17 1.267376 1 Kr pz 14 -1.097945 1 Kr pz 30587 11 -0.359752 1 Kr pz 30588 30589 Vector 20 Occ=0.000000D+00 E= 3.149165D-01 30590 MO Center= 2.4D-15, -4.5D-14, -3.9D-15, r^2= 3.6D+00 30591 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30592 ----- ------------ --------------- ----- ------------ --------------- 30593 16 1.265113 1 Kr py 13 -1.095984 1 Kr py 30594 10 -0.359110 1 Kr py 30595 30596 Vector 21 Occ=0.000000D+00 E= 3.149165D-01 30597 MO Center= 1.3D-13, 8.5D-15, -7.6D-16, r^2= 3.6D+00 30598 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30599 ----- ------------ --------------- ----- ------------ --------------- 30600 15 1.270155 1 Kr px 12 -1.100352 1 Kr px 30601 9 -0.360541 1 Kr px 30602 30603 Vector 22 Occ=0.000000D+00 E= 3.210860D-01 30604 MO Center= -1.4D-13, 4.8D-14, -1.3D-13, r^2= 2.8D+00 30605 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30606 ----- ------------ --------------- ----- ------------ --------------- 30607 5 3.544907 1 Kr s 4 1.902470 1 Kr s 30608 24 -0.707199 1 Kr dxx 27 -0.707199 1 Kr dyy 30609 29 -0.707199 1 Kr dzz 3 -0.311256 1 Kr s 30610 2 0.192545 1 Kr s 30611 30612 Vector 23 Occ=0.000000D+00 E= 5.250800D-01 30613 MO Center= -7.3D-17, 6.8D-17, -5.2D-16, r^2= 1.2D+00 30614 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30615 ----- ------------ --------------- ----- ------------ --------------- 30616 28 1.667349 1 Kr dyz 25 0.497811 1 Kr dxy 30617 22 -0.369875 1 Kr dyz 24 -0.158592 1 Kr dxx 30618 30619 Vector 24 Occ=0.000000D+00 E= 5.250800D-01 30620 MO Center= -2.9D-16, 5.0D-16, -4.0D-16, r^2= 1.2D+00 30621 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30622 ----- ------------ --------------- ----- ------------ --------------- 30623 25 1.270206 1 Kr dxy 26 -1.069575 1 Kr dxz 30624 28 -0.377543 1 Kr dyz 19 -0.281775 1 Kr dxy 30625 27 0.256382 1 Kr dyy 20 0.237268 1 Kr dxz 30626 24 -0.197097 1 Kr dxx 30627 30628 Vector 25 Occ=0.000000D+00 E= 5.250800D-01 30629 MO Center= -5.1D-16, 3.0D-16, -3.3D-17, r^2= 1.2D+00 30630 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30631 ----- ------------ --------------- ----- ------------ --------------- 30632 24 0.825224 1 Kr dxx 27 -0.811221 1 Kr dyy 30633 25 0.655624 1 Kr dxy 18 -0.183063 1 Kr dxx 30634 21 0.179956 1 Kr dyy 30635 30636 Vector 26 Occ=0.000000D+00 E= 5.250800D-01 30637 MO Center= 1.9D-15, -1.5D-15, -1.5D-15, r^2= 1.2D+00 30638 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30639 ----- ------------ --------------- ----- ------------ --------------- 30640 26 1.344119 1 Kr dxz 25 0.894986 1 Kr dxy 30641 28 -0.435971 1 Kr dyz 24 -0.313225 1 Kr dxx 30642 20 -0.298171 1 Kr dxz 29 0.234202 1 Kr dzz 30643 19 -0.198538 1 Kr dxy 30644 30645 Vector 27 Occ=0.000000D+00 E= 5.250800D-01 30646 MO Center= -7.8D-17, -5.3D-17, -6.9D-16, r^2= 1.2D+00 30647 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30648 ----- ------------ --------------- ----- ------------ --------------- 30649 29 0.988406 1 Kr dzz 27 -0.546128 1 Kr dyy 30650 24 -0.442278 1 Kr dxx 26 -0.387634 1 Kr dxz 30651 23 -0.219262 1 Kr dzz 25 -0.155100 1 Kr dxy 30652 30653 Vector 28 Occ=0.000000D+00 E= 1.826780D+00 30654 MO Center= -2.0D-16, -1.4D-16, 8.3D-17, r^2= 1.7D+00 30655 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30656 ----- ------------ --------------- ----- ------------ --------------- 30657 5 4.033006 1 Kr s 24 -1.972012 1 Kr dxx 30658 27 -1.972012 1 Kr dyy 29 -1.972012 1 Kr dzz 30659 3 -0.946875 1 Kr s 4 -0.518993 1 Kr s 30660 2 -0.160513 1 Kr s 30661 30662 ----------------------- 30663 Performance information 30664 ----------------------- 30665 30666 Timer overhead = 3.00D-07 seconds/call 30667 30668 Nr. of calls CPU time (s) Wall time (s) GFlops 30669 --------------- ------------------- ------------------------------ ------------------- 30670Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 30671dft: 1-e 5 5 5 0.0 0.0 0.0 2.47E-4 2.47E-4 2.47E-4 4.95E-5 0.0 0.0 0.0 30672dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 30673dft: xc 5 5 5 0.70 0.70 0.70 0.70 0.70 0.70 0.14 0.0 0.0 0.0 30674dft:xcrho 45 50 55 9.40E-2 9.67E-2 0.10 9.40E-2 9.60E-2 9.80E-2 1.78E-3 0.0 0.0 0.0 30675dft:tabcd 45 50 55 6.00E-2 6.05E-2 6.10E-2 6.00E-2 6.12E-2 6.36E-2 1.16E-3 0.0 0.0 0.0 30676dft:ebf 45 50 55 3.30E-2 3.52E-2 3.80E-2 3.47E-2 3.67E-2 3.89E-2 7.07E-4 0.0 0.0 0.0 30677dft:excf 45 50 55 2.90E-2 3.00E-2 3.20E-2 2.95E-2 3.07E-2 3.22E-2 5.86E-4 0.0 0.0 0.0 30678dft:diag 6 6 6 9.99E-4 1.00E-3 1.00E-3 8.34E-4 8.36E-4 8.37E-4 1.40E-4 0.0 0.0 0.0 30679dft:vcoul 5 5 5 0.0 0.0 0.0 3.81E-5 4.04E-5 4.20E-5 8.39E-6 0.0 0.0 0.0 30680dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 6.37E-4 6.38E-4 6.38E-4 1.28E-4 0.0 0.0 0.0 30681dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.13E-3 2.13E-3 2.14E-3 4.27E-4 0.0 0.0 0.0 30682dft:fockb 5 5 5 0.70 0.70 0.70 0.70 0.70 0.70 0.14 0.0 0.0 0.0 30683dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 1.60E-3 1.65E-3 1.67E-3 4.08E-5 0.0 0.0 0.0 30684dft:scfen 1 1 1 2.00E-3 3.25E-3 4.00E-3 4.36E-3 4.36E-3 4.36E-3 4.36E-3 0.0 0.0 0.0 30685dft:scf 1 1 1 0.83 0.84 0.84 0.84 0.84 0.84 0.84 0.0 0.0 0.0 30686dft:total 1 1 1 0.85 0.86 0.86 0.87 0.87 0.87 0.87 0.0 0.0 0.0 30687 30688 The average no. of pstat calls per process was 2.81D+02 30689 with a timing overhead of 8.43D-05s 30690 30691 30692 Task times cpu: 0.9s wall: 0.9s 30693 30694 30695 NWChem Input Module 30696 ------------------- 30697 30698 30699 30700 NWChem DFT Module 30701 ----------------- 30702 30703 30704 30705 30706 Summary of "ao basis" -> "ao basis" (cartesian) 30707 ------------------------------------------------------------------------------ 30708 Tag Description Shells Functions and Types 30709 ---------------- ------------------------------ ------ --------------------- 30710 Kr user specified 11 29 5s4p2d 30711 30712 30713 Caching 1-el integrals 30714 30715 General Information 30716 ------------------- 30717 SCF calculation type: DFT 30718 Wavefunction type: closed shell. 30719 No. of atoms : 1 30720 No. of electrons : 36 30721 Alpha electrons : 18 30722 Beta electrons : 18 30723 Charge : 0 30724 Spin multiplicity: 1 30725 Use of symmetry is: off; symmetry adaption is: off 30726 Maximum number of iterations: 30 30727 AO basis - number of functions: 29 30728 number of shells: 11 30729 Convergence on energy requested: 1.00D-06 30730 Convergence on density requested: 1.00D-05 30731 Convergence on gradient requested: 5.00D-04 30732 30733 XC Information 30734 -------------- 30735 Slater Exchange Functional 1.000 local 30736 VWN V Correlation Functional 1.000 local 30737 30738 Grid Information 30739 ---------------- 30740 Grid used for XC integration: medium 30741 Radial quadrature: Mura-Knowles 30742 Angular quadrature: Lebedev. 30743 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 30744 --- ---------- --------- --------- --------- 30745 Kr 1.15 112 5.0 590 30746 Grid pruning is: on 30747 Number of quadrature shells: 112 30748 Spatial weights used: Erf1 30749 30750 Convergence Information 30751 ----------------------- 30752 Convergence aids based upon iterative change in 30753 total energy or number of iterations. 30754 Levelshifting, if invoked, occurs when the 30755 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 30756 DIIS, if invoked, will attempt to extrapolate 30757 using up to (NFOCK): 10 stored Fock matrices. 30758 30759 Damping( 0%) Levelshifting(0.5) DIIS 30760 --------------- ------------------- --------------- 30761 dE on: start ASAP start 30762 dE off: 2 iters 30 iters 30 iters 30763 30764 30765 Screening Tolerance Information 30766 ------------------------------- 30767 Density screening/tol_rho: 1.00D-10 30768 AO Gaussian exp screening on grid/accAOfunc: 14 30769 CD Gaussian exp screening on grid/accCDfunc: 20 30770 XC Gaussian exp screening on grid/accXCfunc: 20 30771 Schwarz screening/accCoul: 1.00D-08 30772 30773 ================================== 30774 === Current Density Functional === 30775 ================================== 30776 30777 0.44000000 Hartree-Fock Exchange 30778 1.00000000 MPWB1K (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) 30779 30780 Superposition of Atomic Density Guess 30781 ------------------------------------- 30782 30783 Sum of atomic energies: -2751.43658543 30784 30785 Non-variational initial energy 30786 ------------------------------ 30787 30788 Total energy = -2751.436585 30789 1-e energy = -3827.731820 30790 2-e energy = 1076.295235 30791 HOMO = -0.525439 30792 LUMO = 0.441898 30793 30794 Time after variat. SCF: 63.4 30795 Time prior to 1st pass: 63.4 30796 30797 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 30798 Record size in doubles = 12289 No. of grid_pts per rec = 3070 30799 Max. records in memory = 7 Max. recs in file = 253312716 30800 30801 30802 Memory utilization after 1st SCF pass: 30803 Heap Space remaining (MW): 13.02 13016800 30804 Stack Space remaining (MW): 13.11 13106953 30805 30806 convergence iter energy DeltaE RMS-Dens Diis-err time 30807 ---------------- ----- ----------------- --------- --------- --------- ------ 30808 d= 0,ls=0.0,diis 1 -2753.6209082252 -2.75D+03 6.01D-03 2.07D-01 63.6 30809 d= 0,ls=0.0,diis 2 -2753.6228169948 -1.91D-03 1.80D-03 5.74D-04 63.7 30810 d= 0,ls=0.0,diis 3 -2753.6228959229 -7.89D-05 5.31D-04 1.72D-04 63.9 30811 d= 0,ls=0.0,diis 4 -2753.6229171316 -2.12D-05 2.20D-05 2.46D-07 64.0 30812 d= 0,ls=0.0,diis 5 -2753.6229171645 -3.29D-08 1.51D-06 5.63D-10 64.1 30813 30814 30815 Total DFT energy = -2753.622917164512 30816 One electron energy = -3828.313979503279 30817 Coulomb energy = 1170.484507305259 30818 Exchange-Corr. energy = -95.793444966493 30819 Nuclear repulsion energy = 0.000000000000 30820 30821 Numeric. integr. density = 35.999999987730 30822 30823 Total iterative time = 0.7s 30824 30825 30826 30827 DFT Final Molecular Orbital Analysis 30828 ------------------------------------ 30829 30830 Vector 8 Occ=2.000000D+00 E=-7.690060D+00 30831 MO Center= 7.5D-17, 2.7D-16, 6.8D-17, r^2= 9.7D-02 30832 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30833 ----- ------------ --------------- ----- ------------ --------------- 30834 10 0.844377 1 Kr py 9 0.599484 1 Kr px 30835 7 -0.348285 1 Kr py 11 0.345955 1 Kr pz 30836 6 -0.247273 1 Kr px 30837 30838 Vector 9 Occ=2.000000D+00 E=-7.690060D+00 30839 MO Center= 5.5D-17, -6.8D-17, 5.1D-16, r^2= 9.7D-02 30840 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30841 ----- ------------ --------------- ----- ------------ --------------- 30842 11 0.960420 1 Kr pz 10 -0.497974 1 Kr py 30843 8 -0.396150 1 Kr pz 7 0.205402 1 Kr py 30844 30845 Vector 10 Occ=2.000000D+00 E=-3.441667D+00 30846 MO Center= 9.1D-17, -4.9D-17, -6.6D-17, r^2= 1.1D-01 30847 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30848 ----- ------------ --------------- ----- ------------ --------------- 30849 20 1.112307 1 Kr dxz 23 -0.711370 1 Kr dzz 30850 21 0.574950 1 Kr dyy 30851 30852 Vector 11 Occ=2.000000D+00 E=-3.441667D+00 30853 MO Center= 1.6D-16, 2.0D-17, -2.1D-16, r^2= 1.1D-01 30854 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30855 ----- ------------ --------------- ----- ------------ --------------- 30856 20 -0.807258 1 Kr dxz 18 0.784875 1 Kr dxx 30857 23 -0.636338 1 Kr dzz 22 0.456735 1 Kr dyz 30858 30859 Vector 12 Occ=2.000000D+00 E=-3.441667D+00 30860 MO Center= -2.3D-16, -4.6D-17, 1.5D-17, r^2= 1.1D-01 30861 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30862 ----- ------------ --------------- ----- ------------ --------------- 30863 19 1.385812 1 Kr dxy 20 -0.691398 1 Kr dxz 30864 22 -0.492486 1 Kr dyz 21 0.329290 1 Kr dyy 30865 23 -0.168141 1 Kr dzz 18 -0.161150 1 Kr dxx 30866 30867 Vector 13 Occ=2.000000D+00 E=-3.441667D+00 30868 MO Center= -3.4D-17, 1.5D-16, 9.2D-17, r^2= 1.1D-01 30869 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30870 ----- ------------ --------------- ----- ------------ --------------- 30871 22 0.957205 1 Kr dyz 21 0.666602 1 Kr dyy 30872 20 -0.571401 1 Kr dxz 18 -0.565714 1 Kr dxx 30873 19 -0.417750 1 Kr dxy 30874 30875 Vector 14 Occ=2.000000D+00 E=-3.441667D+00 30876 MO Center= 2.5D-17, 7.9D-17, -3.3D-18, r^2= 1.1D-01 30877 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30878 ----- ------------ --------------- ----- ------------ --------------- 30879 22 1.262242 1 Kr dyz 19 0.915616 1 Kr dxy 30880 20 0.522466 1 Kr dxz 21 -0.288749 1 Kr dyy 30881 23 0.198431 1 Kr dzz 30882 30883 Vector 15 Occ=2.000000D+00 E=-9.736612D-01 30884 MO Center= 1.7D-15, -2.0D-15, -1.8D-15, r^2= 8.3D-01 30885 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30886 ----- ------------ --------------- ----- ------------ --------------- 30887 4 0.667430 1 Kr s 3 0.476458 1 Kr s 30888 5 -0.440884 1 Kr s 2 0.170687 1 Kr s 30889 30890 Vector 16 Occ=2.000000D+00 E=-4.318506D-01 30891 MO Center= 6.3D-16, -6.6D-16, -7.1D-16, r^2= 1.2D+00 30892 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30893 ----- ------------ --------------- ----- ------------ --------------- 30894 12 0.741439 1 Kr px 14 0.406006 1 Kr pz 30895 9 0.343491 1 Kr px 13 0.273078 1 Kr py 30896 15 0.219429 1 Kr px 11 0.188093 1 Kr pz 30897 30898 Vector 17 Occ=2.000000D+00 E=-4.318506D-01 30899 MO Center= 1.4D-17, 1.5D-15, -1.0D-15, r^2= 1.2D+00 30900 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30901 ----- ------------ --------------- ----- ------------ --------------- 30902 13 0.845323 1 Kr py 10 0.391618 1 Kr py 30903 16 0.250174 1 Kr py 12 -0.240126 1 Kr px 30904 30905 Vector 18 Occ=2.000000D+00 E=-4.318506D-01 30906 MO Center= -7.3D-16, -1.4D-15, 2.0D-15, r^2= 1.2D+00 30907 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30908 ----- ------------ --------------- ----- ------------ --------------- 30909 14 0.779353 1 Kr pz 12 -0.426324 1 Kr px 30910 11 0.361056 1 Kr pz 17 0.230650 1 Kr pz 30911 9 -0.197506 1 Kr px 30912 30913 Vector 19 Occ=0.000000D+00 E= 3.351002D-01 30914 MO Center= 1.4D-15, -3.7D-14, 2.1D-14, r^2= 3.6D+00 30915 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30916 ----- ------------ --------------- ----- ------------ --------------- 30917 16 1.113769 1 Kr py 13 -0.963911 1 Kr py 30918 17 -0.614766 1 Kr pz 14 0.532049 1 Kr pz 30919 10 -0.315248 1 Kr py 11 0.174007 1 Kr pz 30920 30921 Vector 20 Occ=0.000000D+00 E= 3.351002D-01 30922 MO Center= -4.3D-14, -6.0D-14, -1.1D-13, r^2= 3.6D+00 30923 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30924 ----- ------------ --------------- ----- ------------ --------------- 30925 17 1.041618 1 Kr pz 14 -0.901467 1 Kr pz 30926 16 0.591531 1 Kr py 13 -0.511940 1 Kr py 30927 15 0.430564 1 Kr px 12 -0.372632 1 Kr px 30928 11 -0.294826 1 Kr pz 10 -0.167430 1 Kr py 30929 30930 Vector 21 Occ=0.000000D+00 E= 3.351002D-01 30931 MO Center= 1.5D-13, -2.2D-14, -5.0D-14, r^2= 3.6D+00 30932 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30933 ----- ------------ --------------- ----- ------------ --------------- 30934 15 1.197094 1 Kr px 12 -1.036024 1 Kr px 30935 17 -0.396681 1 Kr pz 14 0.343308 1 Kr pz 30936 9 -0.338833 1 Kr px 16 -0.172832 1 Kr py 30937 30938 Vector 22 Occ=0.000000D+00 E= 3.416231D-01 30939 MO Center= -1.1D-13, 1.2D-13, 1.4D-13, r^2= 2.8D+00 30940 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30941 ----- ------------ --------------- ----- ------------ --------------- 30942 5 3.563612 1 Kr s 4 1.900900 1 Kr s 30943 24 -0.716782 1 Kr dxx 27 -0.716782 1 Kr dyy 30944 29 -0.716782 1 Kr dzz 3 -0.314613 1 Kr s 30945 2 0.191640 1 Kr s 30946 30947 Vector 23 Occ=0.000000D+00 E= 5.522847D-01 30948 MO Center= -1.8D-16, -1.4D-16, 2.5D-16, r^2= 1.2D+00 30949 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30950 ----- ------------ --------------- ----- ------------ --------------- 30951 26 1.340126 1 Kr dxz 24 0.589287 1 Kr dxx 30952 27 -0.484125 1 Kr dyy 20 -0.296059 1 Kr dxz 30953 28 0.264741 1 Kr dyz 25 -0.254713 1 Kr dxy 30954 30955 Vector 24 Occ=0.000000D+00 E= 5.522847D-01 30956 MO Center= -2.7D-16, 1.4D-16, 5.6D-16, r^2= 1.2D+00 30957 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30958 ----- ------------ --------------- ----- ------------ --------------- 30959 26 -0.876829 1 Kr dxz 24 0.826045 1 Kr dxx 30960 29 -0.622755 1 Kr dzz 28 -0.302592 1 Kr dyz 30961 27 -0.203290 1 Kr dyy 20 0.193708 1 Kr dxz 30962 18 -0.182489 1 Kr dxx 25 0.181388 1 Kr dxy 30963 30964 Vector 25 Occ=0.000000D+00 E= 5.522847D-01 30965 MO Center= -9.3D-16, 1.8D-15, 4.5D-16, r^2= 1.2D+00 30966 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30967 ----- ------------ --------------- ----- ------------ --------------- 30968 25 1.263009 1 Kr dxy 28 -1.124805 1 Kr dyz 30969 26 0.494440 1 Kr dxz 19 -0.279023 1 Kr dxy 30970 22 0.248491 1 Kr dyz 30971 30972 Vector 26 Occ=0.000000D+00 E= 5.522847D-01 30973 MO Center= -1.9D-16, 3.7D-16, -2.0D-16, r^2= 1.2D+00 30974 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30975 ----- ------------ --------------- ----- ------------ --------------- 30976 28 1.293899 1 Kr dyz 25 1.193018 1 Kr dxy 30977 22 -0.285847 1 Kr dyz 19 -0.263560 1 Kr dxy 30978 30979 Vector 27 Occ=0.000000D+00 E= 5.522847D-01 30980 MO Center= 6.9D-17, 1.4D-16, -2.2D-16, r^2= 1.2D+00 30981 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30982 ----- ------------ --------------- ----- ------------ --------------- 30983 27 0.871991 1 Kr dyy 29 -0.797630 1 Kr dzz 30984 26 0.544756 1 Kr dxz 21 -0.192639 1 Kr dyy 30985 23 0.176211 1 Kr dzz 30986 30987 Vector 28 Occ=0.000000D+00 E= 1.870446D+00 30988 MO Center= 1.8D-16, -1.7D-16, -1.5D-16, r^2= 1.7D+00 30989 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30990 ----- ------------ --------------- ----- ------------ --------------- 30991 5 4.017030 1 Kr s 24 -1.968781 1 Kr dxx 30992 27 -1.968781 1 Kr dyy 29 -1.968781 1 Kr dzz 30993 3 -0.943685 1 Kr s 4 -0.529769 1 Kr s 30994 2 -0.161431 1 Kr s 30995 30996 ----------------------- 30997 Performance information 30998 ----------------------- 30999 31000 Timer overhead = 4.00D-07 seconds/call 31001 31002 Nr. of calls CPU time (s) Wall time (s) GFlops 31003 --------------- ------------------- ------------------------------ ------------------- 31004Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 31005dft: 1-e 5 5 5 0.0 7.50E-4 1.00E-3 2.53E-4 2.54E-4 2.54E-4 5.09E-5 0.0 0.0 0.0 31006dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 31007dft: xc 5 5 5 0.69 0.69 0.69 0.70 0.70 0.70 0.14 0.0 0.0 0.0 31008dft:xcrho 40 50 55 8.70E-2 9.27E-2 0.10 9.05E-2 9.41E-2 9.74E-2 1.77E-3 0.0 0.0 0.0 31009dft:tabcd 40 50 55 5.70E-2 6.00E-2 6.40E-2 5.93E-2 6.02E-2 6.22E-2 1.13E-3 0.0 0.0 0.0 31010dft:ebf 40 50 55 3.10E-2 3.57E-2 3.80E-2 3.50E-2 3.58E-2 3.70E-2 6.74E-4 0.0 0.0 0.0 31011dft:excf 40 50 55 2.80E-2 3.15E-2 3.60E-2 2.95E-2 3.08E-2 3.19E-2 5.80E-4 0.0 0.0 0.0 31012dft:diag 6 6 6 0.0 0.0 0.0 8.16E-4 8.16E-4 8.18E-4 1.36E-4 0.0 0.0 0.0 31013dft:vcoul 5 5 5 0.0 0.0 0.0 3.81E-5 4.02E-5 4.22E-5 8.44E-6 0.0 0.0 0.0 31014dft:bld12 5 5 5 9.99E-4 1.00E-3 1.00E-3 6.35E-4 6.37E-4 6.38E-4 1.28E-4 0.0 0.0 0.0 31015dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.12E-3 2.12E-3 2.12E-3 4.25E-4 0.0 0.0 0.0 31016dft:fockb 5 5 5 0.69 0.69 0.69 0.70 0.70 0.70 0.14 0.0 0.0 0.0 31017dft:dgemm 41 41 41 2.00E-3 2.00E-3 2.00E-3 1.60E-3 1.65E-3 1.66E-3 4.06E-5 0.0 0.0 0.0 31018dft:scfen 1 1 1 1.00E-3 2.75E-3 4.00E-3 4.54E-3 4.54E-3 4.54E-3 4.54E-3 0.0 0.0 0.0 31019dft:scf 1 1 1 0.83 0.83 0.83 0.84 0.84 0.84 0.84 0.0 0.0 0.0 31020dft:total 1 1 1 0.85 0.85 0.85 0.86 0.86 0.86 0.86 0.0 0.0 0.0 31021 31022 The average no. of pstat calls per process was 2.81D+02 31023 with a timing overhead of 1.12D-04s 31024 31025 31026 Task times cpu: 0.9s wall: 0.9s 31027 31028 31029 NWChem Input Module 31030 ------------------- 31031 31032 31033 31034 NWChem DFT Module 31035 ----------------- 31036 31037 31038 31039 31040 Summary of "ao basis" -> "ao basis" (cartesian) 31041 ------------------------------------------------------------------------------ 31042 Tag Description Shells Functions and Types 31043 ---------------- ------------------------------ ------ --------------------- 31044 Kr user specified 11 29 5s4p2d 31045 31046 31047 Caching 1-el integrals 31048 31049 General Information 31050 ------------------- 31051 SCF calculation type: DFT 31052 Wavefunction type: closed shell. 31053 No. of atoms : 1 31054 No. of electrons : 36 31055 Alpha electrons : 18 31056 Beta electrons : 18 31057 Charge : 0 31058 Spin multiplicity: 1 31059 Use of symmetry is: off; symmetry adaption is: off 31060 Maximum number of iterations: 30 31061 AO basis - number of functions: 29 31062 number of shells: 11 31063 Convergence on energy requested: 1.00D-06 31064 Convergence on density requested: 1.00D-05 31065 Convergence on gradient requested: 5.00D-04 31066 31067 XC Information 31068 -------------- 31069 Slater Exchange Functional 1.000 local 31070 VWN V Correlation Functional 1.000 local 31071 31072 Grid Information 31073 ---------------- 31074 Grid used for XC integration: medium 31075 Radial quadrature: Mura-Knowles 31076 Angular quadrature: Lebedev. 31077 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 31078 --- ---------- --------- --------- --------- 31079 Kr 1.15 112 5.0 590 31080 Grid pruning is: on 31081 Number of quadrature shells: 112 31082 Spatial weights used: Erf1 31083 31084 Convergence Information 31085 ----------------------- 31086 Convergence aids based upon iterative change in 31087 total energy or number of iterations. 31088 Levelshifting, if invoked, occurs when the 31089 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 31090 DIIS, if invoked, will attempt to extrapolate 31091 using up to (NFOCK): 10 stored Fock matrices. 31092 31093 Damping( 0%) Levelshifting(0.5) DIIS 31094 --------------- ------------------- --------------- 31095 dE on: start ASAP start 31096 dE off: 2 iters 30 iters 30 iters 31097 31098 31099 Screening Tolerance Information 31100 ------------------------------- 31101 Density screening/tol_rho: 1.00D-10 31102 AO Gaussian exp screening on grid/accAOfunc: 14 31103 CD Gaussian exp screening on grid/accCDfunc: 20 31104 XC Gaussian exp screening on grid/accXCfunc: 20 31105 Schwarz screening/accCoul: 1.00D-08 31106 31107 ================================== 31108 === Current Density Functional === 31109 ================================== 31110 31111 1.00000000 OPT Exchange (NC Handy, AJ Cohen, Mol.Phys. 99, 403 (2001) doi:10.1080/00268970010018431) 31112 1.00000000 OPT Correlation (NC Handy, AJ Cohen, Mol.Phys. 99, 607 (2001) doi:10.1080/00268970010023435) 31113 31114 Superposition of Atomic Density Guess 31115 ------------------------------------- 31116 31117 Sum of atomic energies: -2751.43658543 31118 31119 Non-variational initial energy 31120 ------------------------------ 31121 31122 Total energy = -2751.436585 31123 1-e energy = -3827.731820 31124 2-e energy = 1076.295235 31125 HOMO = -0.525439 31126 LUMO = 0.441898 31127 31128 Time after variat. SCF: 64.3 31129 Time prior to 1st pass: 64.3 31130 31131 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 31132 Record size in doubles = 12289 No. of grid_pts per rec = 3070 31133 Max. records in memory = 7 Max. recs in file = 253312716 31134 31135 31136 Memory utilization after 1st SCF pass: 31137 Heap Space remaining (MW): 13.02 13016800 31138 Stack Space remaining (MW): 13.11 13106953 31139 31140 convergence iter energy DeltaE RMS-Dens Diis-err time 31141 ---------------- ----- ----------------- --------- --------- --------- ------ 31142 d= 0,ls=0.0,diis 1 -2753.4939429452 -2.75D+03 1.01D-02 7.92D-01 64.4 31143 d= 0,ls=0.0,diis 2 -2753.4974740677 -3.53D-03 4.78D-03 2.38D-03 64.5 31144 d= 0,ls=0.0,diis 3 -2753.4976556598 -1.82D-04 1.96D-03 1.77D-03 64.6 31145 d= 0,ls=0.0,diis 4 -2753.4979243143 -2.69D-04 8.11D-05 1.92D-06 64.8 31146 d= 0,ls=0.0,diis 5 -2753.4979246811 -3.67D-07 8.44D-07 2.43D-10 64.9 31147 31148 31149 Total DFT energy = -2753.497924681072 31150 One electron energy = -3828.337531479705 31151 Coulomb energy = 1170.500601011400 31152 Exchange-Corr. energy = -95.660994212767 31153 Nuclear repulsion energy = 0.000000000000 31154 31155 Numeric. integr. density = 35.999999987841 31156 31157 Total iterative time = 0.6s 31158 31159 31160 31161 DFT Final Molecular Orbital Analysis 31162 ------------------------------------ 31163 31164 Vector 8 Occ=2.000000D+00 E=-7.169627D+00 31165 MO Center= -2.6D-16, 1.5D-16, 9.3D-17, r^2= 9.7D-02 31166 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31167 ----- ------------ --------------- ----- ------------ --------------- 31168 9 0.890539 1 Kr px 10 0.540472 1 Kr py 31169 6 -0.366996 1 Kr px 11 0.324991 1 Kr pz 31170 7 -0.222732 1 Kr py 31171 31172 Vector 9 Occ=2.000000D+00 E=-7.169627D+00 31173 MO Center= 1.1D-16, -1.6D-16, -2.5D-16, r^2= 9.7D-02 31174 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31175 ----- ------------ --------------- ----- ------------ --------------- 31176 11 1.001298 1 Kr pz 10 -0.419402 1 Kr py 31177 8 -0.412640 1 Kr pz 7 0.172838 1 Kr py 31178 31179 Vector 10 Occ=2.000000D+00 E=-3.122001D+00 31180 MO Center= -1.9D-17, 1.3D-17, 2.9D-17, r^2= 1.1D-01 31181 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31182 ----- ------------ --------------- ----- ------------ --------------- 31183 19 1.519169 1 Kr dxy 20 -0.637720 1 Kr dxz 31184 22 0.497753 1 Kr dyz 31185 31186 Vector 11 Occ=2.000000D+00 E=-3.122001D+00 31187 MO Center= 5.5D-17, 3.2D-17, 6.6D-17, r^2= 1.1D-01 31188 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31189 ----- ------------ --------------- ----- ------------ --------------- 31190 20 1.526775 1 Kr dxz 19 0.729170 1 Kr dxy 31191 22 -0.277465 1 Kr dyz 31192 31193 Vector 12 Occ=2.000000D+00 E=-3.122001D+00 31194 MO Center= 9.2D-18, 8.5D-17, 2.6D-18, r^2= 1.1D-01 31195 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31196 ----- ------------ --------------- ----- ------------ --------------- 31197 22 1.406782 1 Kr dyz 21 0.475946 1 Kr dyy 31198 20 0.406462 1 Kr dxz 23 -0.340259 1 Kr dzz 31199 19 -0.315064 1 Kr dxy 31200 31201 Vector 13 Occ=2.000000D+00 E=-3.122001D+00 31202 MO Center= 2.0D-17, 9.6D-17, 4.7D-17, r^2= 1.1D-01 31203 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31204 ----- ------------ --------------- ----- ------------ --------------- 31205 23 0.850799 1 Kr dzz 22 0.739397 1 Kr dyz 31206 21 -0.650965 1 Kr dyy 18 -0.199833 1 Kr dxx 31207 19 -0.159974 1 Kr dxy 31208 31209 Vector 14 Occ=2.000000D+00 E=-3.122001D+00 31210 MO Center= 1.6D-16, -5.7D-17, 2.9D-17, r^2= 1.1D-01 31211 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31212 ----- ------------ --------------- ----- ------------ --------------- 31213 18 0.960089 1 Kr dxx 21 -0.580305 1 Kr dyy 31214 23 -0.379784 1 Kr dzz 22 0.338298 1 Kr dyz 31215 20 0.210847 1 Kr dxz 31216 31217 Vector 15 Occ=2.000000D+00 E=-8.044103D-01 31218 MO Center= -1.5D-16, -6.9D-17, -1.9D-17, r^2= 8.2D-01 31219 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31220 ----- ------------ --------------- ----- ------------ --------------- 31221 4 0.681167 1 Kr s 3 0.472518 1 Kr s 31222 5 -0.425407 1 Kr s 2 0.174120 1 Kr s 31223 31224 Vector 16 Occ=2.000000D+00 E=-3.302650D-01 31225 MO Center= 3.8D-16, 9.4D-17, 5.3D-16, r^2= 1.2D+00 31226 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31227 ----- ------------ --------------- ----- ------------ --------------- 31228 12 0.642235 1 Kr px 13 -0.562445 1 Kr py 31229 9 0.298124 1 Kr px 10 -0.261086 1 Kr py 31230 14 0.249333 1 Kr pz 15 0.188989 1 Kr px 31231 16 -0.165510 1 Kr py 31232 31233 Vector 17 Occ=2.000000D+00 E=-3.302650D-01 31234 MO Center= -2.7D-16, 7.1D-16, 6.4D-16, r^2= 1.2D+00 31235 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31236 ----- ------------ --------------- ----- ------------ --------------- 31237 14 0.817993 1 Kr pz 11 0.379711 1 Kr pz 31238 12 -0.347422 1 Kr px 17 0.240710 1 Kr pz 31239 9 -0.161273 1 Kr px 31240 31241 Vector 18 Occ=2.000000D+00 E=-3.302650D-01 31242 MO Center= -6.4D-16, 3.6D-17, 1.2D-15, r^2= 1.2D+00 31243 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31244 ----- ------------ --------------- ----- ------------ --------------- 31245 13 0.688092 1 Kr py 12 0.507749 1 Kr px 31246 10 0.319411 1 Kr py 14 0.244330 1 Kr pz 31247 9 0.235697 1 Kr px 16 0.202484 1 Kr py 31248 31249 Vector 19 Occ=0.000000D+00 E= 2.812113D-01 31250 MO Center= -7.4D-15, 2.0D-14, -9.1D-14, r^2= 3.6D+00 31251 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31252 ----- ------------ --------------- ----- ------------ --------------- 31253 17 1.241147 1 Kr pz 14 -1.073135 1 Kr pz 31254 11 -0.351498 1 Kr pz 16 -0.265874 1 Kr py 31255 13 0.229883 1 Kr py 31256 31257 Vector 20 Occ=0.000000D+00 E= 2.812113D-01 31258 MO Center= 4.4D-16, 1.6D-14, 3.8D-15, r^2= 3.6D+00 31259 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31260 ----- ------------ --------------- ----- ------------ --------------- 31261 16 1.244821 1 Kr py 13 -1.076312 1 Kr py 31262 10 -0.352538 1 Kr py 17 0.262960 1 Kr pz 31263 14 -0.227363 1 Kr pz 31264 31265 Vector 21 Occ=0.000000D+00 E= 2.812113D-01 31266 MO Center= 5.4D-15, -9.5D-16, -1.5D-15, r^2= 3.6D+00 31267 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31268 ----- ------------ --------------- ----- ------------ --------------- 31269 15 1.268452 1 Kr px 12 -1.096744 1 Kr px 31270 9 -0.359231 1 Kr px 31271 31272 Vector 22 Occ=0.000000D+00 E= 2.959935D-01 31273 MO Center= -3.2D-16, -3.5D-14, 8.8D-14, r^2= 2.7D+00 31274 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31275 ----- ------------ --------------- ----- ------------ --------------- 31276 5 3.499525 1 Kr s 4 1.905997 1 Kr s 31277 24 -0.684030 1 Kr dxx 27 -0.684030 1 Kr dyy 31278 29 -0.684030 1 Kr dzz 3 -0.304215 1 Kr s 31279 2 0.194357 1 Kr s 31280 31281 Vector 23 Occ=0.000000D+00 E= 4.643131D-01 31282 MO Center= 2.3D-15, -8.7D-16, -1.1D-16, r^2= 1.2D+00 31283 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31284 ----- ------------ --------------- ----- ------------ --------------- 31285 24 0.879508 1 Kr dxx 27 -0.739640 1 Kr dyy 31286 28 -0.491653 1 Kr dyz 26 0.323631 1 Kr dxz 31287 25 0.298871 1 Kr dxy 18 -0.195235 1 Kr dxx 31288 21 0.164187 1 Kr dyy 31289 31290 Vector 24 Occ=0.000000D+00 E= 4.643131D-01 31291 MO Center= 2.7D-16, 1.0D-15, 4.8D-16, r^2= 1.2D+00 31292 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31293 ----- ------------ --------------- ----- ------------ --------------- 31294 25 1.429961 1 Kr dxy 26 0.841397 1 Kr dxz 31295 19 -0.317426 1 Kr dxy 28 -0.300219 1 Kr dyz 31296 24 -0.293578 1 Kr dxx 27 0.207367 1 Kr dyy 31297 20 -0.186775 1 Kr dxz 31298 31299 Vector 25 Occ=0.000000D+00 E= 4.643131D-01 31300 MO Center= -8.8D-16, -1.4D-15, -1.1D-15, r^2= 1.2D+00 31301 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31302 ----- ------------ --------------- ----- ------------ --------------- 31303 28 1.661066 1 Kr dyz 25 0.401597 1 Kr dxy 31304 22 -0.368728 1 Kr dyz 24 0.236792 1 Kr dxx 31305 26 0.162646 1 Kr dxz 31306 31307 Vector 26 Occ=0.000000D+00 E= 4.643131D-01 31308 MO Center= 7.4D-17, 2.0D-16, -3.7D-16, r^2= 1.2D+00 31309 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31310 ----- ------------ --------------- ----- ------------ --------------- 31311 26 1.433552 1 Kr dxz 25 -0.874096 1 Kr dxy 31312 20 -0.318223 1 Kr dxz 29 0.305674 1 Kr dzz 31313 19 0.194034 1 Kr dxy 24 -0.156239 1 Kr dxx 31314 31315 Vector 27 Occ=0.000000D+00 E= 4.643131D-01 31316 MO Center= 6.2D-16, 2.2D-16, -3.5D-16, r^2= 1.2D+00 31317 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31318 ----- ------------ --------------- ----- ------------ --------------- 31319 29 0.952781 1 Kr dzz 27 -0.638933 1 Kr dyy 31320 26 -0.471065 1 Kr dxz 24 -0.313848 1 Kr dxx 31321 25 0.238066 1 Kr dxy 23 -0.211501 1 Kr dzz 31322 31323 Vector 28 Occ=0.000000D+00 E= 1.742018D+00 31324 MO Center= -8.4D-17, -1.4D-16, 3.0D-16, r^2= 1.7D+00 31325 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31326 ----- ------------ --------------- ----- ------------ --------------- 31327 5 4.074291 1 Kr s 24 -1.980293 1 Kr dxx 31328 27 -1.980293 1 Kr dyy 29 -1.980293 1 Kr dzz 31329 3 -0.949076 1 Kr s 4 -0.497828 1 Kr s 31330 2 -0.159242 1 Kr s 31331 31332 ----------------------- 31333 Performance information 31334 ----------------------- 31335 31336 Timer overhead = 3.00D-07 seconds/call 31337 31338 Nr. of calls CPU time (s) Wall time (s) GFlops 31339 --------------- ------------------- ------------------------------ ------------------- 31340Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 31341dft: 1-e 5 5 5 0.0 0.0 0.0 2.45E-4 2.47E-4 2.48E-4 4.96E-5 0.0 0.0 0.0 31342dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 31343dft: xc 5 5 5 0.55 0.56 0.56 0.56 0.56 0.56 0.11 0.0 0.0 0.0 31344dft:xcrho 35 50 70 3.60E-2 4.02E-2 4.50E-2 3.85E-2 4.04E-2 4.21E-2 6.01E-4 0.0 0.0 0.0 31345dft:tabcd 35 50 70 5.10E-2 5.52E-2 5.90E-2 5.37E-2 5.72E-2 5.95E-2 8.49E-4 0.0 0.0 0.0 31346dft:ebf 35 50 70 3.70E-2 3.80E-2 4.10E-2 3.42E-2 3.62E-2 3.86E-2 5.52E-4 0.0 0.0 0.0 31347dft:excf 35 50 70 3.20E-2 3.42E-2 3.70E-2 3.40E-2 3.46E-2 3.54E-2 5.06E-4 0.0 0.0 0.0 31348dft:diag 6 6 6 0.0 0.0 0.0 8.14E-4 8.15E-4 8.15E-4 1.36E-4 0.0 0.0 0.0 31349dft:vcoul 5 5 5 0.0 0.0 0.0 4.08E-5 4.20E-5 4.32E-5 8.63E-6 0.0 0.0 0.0 31350dft:bld12 5 5 5 1.00E-3 1.75E-3 2.00E-3 6.45E-4 6.46E-4 6.47E-4 1.29E-4 0.0 0.0 0.0 31351dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 2.12E-3 2.12E-3 2.12E-3 4.24E-4 0.0 0.0 0.0 31352dft:fockb 5 5 5 0.55 0.56 0.56 0.56 0.56 0.56 0.11 0.0 0.0 0.0 31353dft:dgemm 41 41 41 1.00E-3 2.25E-3 3.00E-3 1.60E-3 1.66E-3 1.68E-3 4.09E-5 0.0 0.0 0.0 31354dft:scfen 1 1 1 2.00E-3 3.25E-3 4.00E-3 4.55E-3 4.55E-3 4.55E-3 4.55E-3 0.0 0.0 0.0 31355dft:scf 1 1 1 0.69 0.69 0.69 0.70 0.70 0.70 0.70 0.0 0.0 0.0 31356dft:total 1 1 1 0.71 0.71 0.71 0.72 0.72 0.72 0.72 0.0 0.0 0.0 31357 31358 The average no. of pstat calls per process was 2.81D+02 31359 with a timing overhead of 8.43D-05s 31360 31361 31362 Task times cpu: 0.7s wall: 0.7s 31363 31364 31365 NWChem Input Module 31366 ------------------- 31367 31368 31369 31370 NWChem DFT Module 31371 ----------------- 31372 31373 31374 31375 31376 Summary of "ao basis" -> "ao basis" (cartesian) 31377 ------------------------------------------------------------------------------ 31378 Tag Description Shells Functions and Types 31379 ---------------- ------------------------------ ------ --------------------- 31380 Kr user specified 11 29 5s4p2d 31381 31382 31383 Caching 1-el integrals 31384 31385 General Information 31386 ------------------- 31387 SCF calculation type: DFT 31388 Wavefunction type: closed shell. 31389 No. of atoms : 1 31390 No. of electrons : 36 31391 Alpha electrons : 18 31392 Beta electrons : 18 31393 Charge : 0 31394 Spin multiplicity: 1 31395 Use of symmetry is: off; symmetry adaption is: off 31396 Maximum number of iterations: 30 31397 AO basis - number of functions: 29 31398 number of shells: 11 31399 Convergence on energy requested: 1.00D-06 31400 Convergence on density requested: 1.00D-05 31401 Convergence on gradient requested: 5.00D-04 31402 31403 XC Information 31404 -------------- 31405 Slater Exchange Functional 1.000 local 31406 VWN V Correlation Functional 1.000 local 31407 31408 Grid Information 31409 ---------------- 31410 Grid used for XC integration: medium 31411 Radial quadrature: Mura-Knowles 31412 Angular quadrature: Lebedev. 31413 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 31414 --- ---------- --------- --------- --------- 31415 Kr 1.15 112 5.0 590 31416 Grid pruning is: on 31417 Number of quadrature shells: 112 31418 Spatial weights used: Erf1 31419 31420 Convergence Information 31421 ----------------------- 31422 Convergence aids based upon iterative change in 31423 total energy or number of iterations. 31424 Levelshifting, if invoked, occurs when the 31425 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 31426 DIIS, if invoked, will attempt to extrapolate 31427 using up to (NFOCK): 10 stored Fock matrices. 31428 31429 Damping( 0%) Levelshifting(0.5) DIIS 31430 --------------- ------------------- --------------- 31431 dE on: start ASAP start 31432 dE off: 2 iters 30 iters 30 iters 31433 31434 31435 Screening Tolerance Information 31436 ------------------------------- 31437 Density screening/tol_rho: 1.00D-10 31438 AO Gaussian exp screening on grid/accAOfunc: 14 31439 CD Gaussian exp screening on grid/accCDfunc: 20 31440 XC Gaussian exp screening on grid/accXCfunc: 20 31441 Schwarz screening/accCoul: 1.00D-08 31442 31443 ================================== 31444 === Current Density Functional === 31445 ================================== 31446 31447 1.00000000 PBE (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) 31448 31449 Superposition of Atomic Density Guess 31450 ------------------------------------- 31451 31452 Sum of atomic energies: -2751.43658543 31453 31454 Non-variational initial energy 31455 ------------------------------ 31456 31457 Total energy = -2751.436585 31458 1-e energy = -3827.731820 31459 2-e energy = 1076.295235 31460 HOMO = -0.525439 31461 LUMO = 0.441898 31462 31463 Time after variat. SCF: 65.0 31464 Time prior to 1st pass: 65.0 31465 31466 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 31467 Record size in doubles = 12289 No. of grid_pts per rec = 3070 31468 Max. records in memory = 7 Max. recs in file = 253312716 31469 31470 31471 Memory utilization after 1st SCF pass: 31472 Heap Space remaining (MW): 13.02 13016800 31473 Stack Space remaining (MW): 13.11 13106953 31474 31475 convergence iter energy DeltaE RMS-Dens Diis-err time 31476 ---------------- ----- ----------------- --------- --------- --------- ------ 31477 d= 0,ls=0.0,diis 1 -2752.8399236382 -2.75D+03 8.55D-03 7.13D-01 65.1 31478 d= 0,ls=0.0,diis 2 -2752.8451975434 -5.27D-03 1.67D-03 1.12D-03 65.2 31479 d= 0,ls=0.0,diis 3 -2752.8452654096 -6.79D-05 7.99D-04 9.61D-05 65.4 31480 d= 0,ls=0.0,diis 4 -2752.8452789036 -1.35D-05 2.59D-04 3.32D-05 65.5 31481 d= 0,ls=0.0,diis 5 -2752.8452834201 -4.52D-06 5.63D-07 1.05D-10 65.6 31482 d= 0,ls=0.0,diis 6 -2752.8452834201 -1.82D-11 1.15D-09 4.19D-16 65.7 31483 31484 31485 Total DFT energy = -2752.845283420123 31486 One electron energy = -3827.473504739626 31487 Coulomb energy = 1169.594343628595 31488 Exchange-Corr. energy = -94.966122309091 31489 Nuclear repulsion energy = 0.000000000000 31490 31491 Numeric. integr. density = 35.999999987044 31492 31493 Total iterative time = 0.7s 31494 31495 31496 31497 DFT Final Molecular Orbital Analysis 31498 ------------------------------------ 31499 31500 Vector 8 Occ=2.000000D+00 E=-7.141623D+00 31501 MO Center= 2.6D-17, -1.7D-17, -2.7D-16, r^2= 9.7D-02 31502 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31503 ----- ------------ --------------- ----- ------------ --------------- 31504 11 1.041173 1 Kr pz 8 -0.429379 1 Kr pz 31505 10 0.310559 1 Kr py 31506 31507 Vector 9 Occ=2.000000D+00 E=-7.141623D+00 31508 MO Center= -3.0D-17, 8.7D-17, -1.2D-16, r^2= 9.7D-02 31509 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31510 ----- ------------ --------------- ----- ------------ --------------- 31511 9 0.988896 1 Kr px 10 -0.455742 1 Kr py 31512 6 -0.407820 1 Kr px 7 0.187948 1 Kr py 31513 31514 Vector 10 Occ=2.000000D+00 E=-3.092818D+00 31515 MO Center= 5.2D-17, 8.8D-19, -1.1D-17, r^2= 1.1D-01 31516 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31517 ----- ------------ --------------- ----- ------------ --------------- 31518 20 1.292460 1 Kr dxz 19 -0.948698 1 Kr dxy 31519 22 -0.562010 1 Kr dyz 31520 31521 Vector 11 Occ=2.000000D+00 E=-3.092818D+00 31522 MO Center= 5.9D-17, 6.2D-17, 5.6D-17, r^2= 1.1D-01 31523 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31524 ----- ------------ --------------- ----- ------------ --------------- 31525 20 1.048833 1 Kr dxz 22 0.939657 1 Kr dyz 31526 19 0.930352 1 Kr dxy 23 0.175045 1 Kr dzz 31527 18 -0.159611 1 Kr dxx 31528 31529 Vector 12 Occ=2.000000D+00 E=-3.092818D+00 31530 MO Center= -2.6D-17, -1.2D-16, 2.1D-17, r^2= 1.1D-01 31531 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31532 ----- ------------ --------------- ----- ------------ --------------- 31533 22 1.325692 1 Kr dyz 19 -1.072218 1 Kr dxy 31534 20 -0.208908 1 Kr dxz 31535 31536 Vector 13 Occ=2.000000D+00 E=-3.092818D+00 31537 MO Center= -1.1D-16, 3.6D-17, 6.3D-17, r^2= 1.1D-01 31538 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31539 ----- ------------ --------------- ----- ------------ --------------- 31540 18 0.948165 1 Kr dxx 23 -0.639390 1 Kr dzz 31541 20 0.383385 1 Kr dxz 21 -0.308774 1 Kr dyy 31542 31543 Vector 14 Occ=2.000000D+00 E=-3.092818D+00 31544 MO Center= 1.4D-17, 1.1D-16, -4.5D-17, r^2= 1.1D-01 31545 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31546 ----- ------------ --------------- ----- ------------ --------------- 31547 21 0.936056 1 Kr dyy 23 -0.737017 1 Kr dzz 31548 19 0.201021 1 Kr dxy 18 -0.199040 1 Kr dxx 31549 31550 Vector 15 Occ=2.000000D+00 E=-8.153225D-01 31551 MO Center= 5.3D-16, -2.2D-16, 3.2D-16, r^2= 8.2D-01 31552 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31553 ----- ------------ --------------- ----- ------------ --------------- 31554 4 0.678317 1 Kr s 3 0.480887 1 Kr s 31555 5 -0.442932 1 Kr s 2 0.174600 1 Kr s 31556 31557 Vector 16 Occ=2.000000D+00 E=-3.407873D-01 31558 MO Center= -3.9D-16, -2.2D-16, 3.1D-16, r^2= 1.2D+00 31559 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31560 ----- ------------ --------------- ----- ------------ --------------- 31561 14 0.804296 1 Kr pz 11 0.375902 1 Kr pz 31562 13 -0.356708 1 Kr py 17 0.246355 1 Kr pz 31563 10 -0.166714 1 Kr py 31564 31565 Vector 17 Occ=2.000000D+00 E=-3.407873D-01 31566 MO Center= -2.1D-16, -1.5D-16, -3.3D-16, r^2= 1.2D+00 31567 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31568 ----- ------------ --------------- ----- ------------ --------------- 31569 13 0.806674 1 Kr py 10 0.377013 1 Kr py 31570 14 0.356049 1 Kr pz 16 0.247083 1 Kr py 31571 11 0.166406 1 Kr pz 31572 31573 Vector 18 Occ=2.000000D+00 E=-3.407873D-01 31574 MO Center= 1.9D-15, 3.4D-16, 1.8D-15, r^2= 1.2D+00 31575 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31576 ----- ------------ --------------- ----- ------------ --------------- 31577 12 0.879568 1 Kr px 9 0.411082 1 Kr px 31578 15 0.269411 1 Kr px 31579 31580 Vector 19 Occ=0.000000D+00 E= 2.660451D-01 31581 MO Center= -3.3D-15, -5.8D-14, -7.9D-14, r^2= 3.6D+00 31582 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31583 ----- ------------ --------------- ----- ------------ --------------- 31584 17 1.023475 1 Kr pz 14 -0.890899 1 Kr pz 31585 16 0.752919 1 Kr py 13 -0.655390 1 Kr py 31586 11 -0.293550 1 Kr pz 10 -0.215950 1 Kr py 31587 31588 Vector 20 Occ=0.000000D+00 E= 2.660451D-01 31589 MO Center= 4.2D-14, 1.9D-13, -1.4D-13, r^2= 3.6D+00 31590 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31591 ----- ------------ --------------- ----- ------------ --------------- 31592 16 1.003946 1 Kr py 13 -0.873900 1 Kr py 31593 17 -0.748218 1 Kr pz 14 0.651297 1 Kr pz 31594 10 -0.287949 1 Kr py 15 0.220594 1 Kr px 31595 11 0.214602 1 Kr pz 12 -0.192019 1 Kr px 31596 31597 Vector 21 Occ=0.000000D+00 E= 2.660451D-01 31598 MO Center= -1.1D-14, 1.7D-15, -1.6D-15, r^2= 3.6D+00 31599 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31600 ----- ------------ --------------- ----- ------------ --------------- 31601 15 1.251290 1 Kr px 12 -1.089204 1 Kr px 31602 9 -0.358892 1 Kr px 16 -0.203971 1 Kr py 31603 13 0.177550 1 Kr py 31604 31605 Vector 22 Occ=0.000000D+00 E= 2.705377D-01 31606 MO Center= -2.9D-14, -1.3D-13, 2.2D-13, r^2= 2.7D+00 31607 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31608 ----- ------------ --------------- ----- ------------ --------------- 31609 5 3.505340 1 Kr s 4 1.906181 1 Kr s 31610 24 -0.687286 1 Kr dxx 27 -0.687286 1 Kr dyy 31611 29 -0.687286 1 Kr dzz 3 -0.303047 1 Kr s 31612 2 0.194672 1 Kr s 31613 31614 Vector 23 Occ=0.000000D+00 E= 4.575671D-01 31615 MO Center= -1.1D-16, -1.6D-16, 1.5D-16, r^2= 1.2D+00 31616 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31617 ----- ------------ --------------- ----- ------------ --------------- 31618 26 0.887885 1 Kr dxz 25 -0.690887 1 Kr dxy 31619 24 -0.654693 1 Kr dxx 27 0.644912 1 Kr dyy 31620 28 -0.400872 1 Kr dyz 20 -0.199448 1 Kr dxz 31621 19 0.155196 1 Kr dxy 31622 31623 Vector 24 Occ=0.000000D+00 E= 4.575671D-01 31624 MO Center= -4.0D-16, -3.0D-16, -8.6D-16, r^2= 1.2D+00 31625 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31626 ----- ------------ --------------- ----- ------------ --------------- 31627 26 1.454701 1 Kr dxz 28 0.644351 1 Kr dyz 31628 25 0.518905 1 Kr dxy 20 -0.326773 1 Kr dxz 31629 24 0.321682 1 Kr dxx 27 -0.194686 1 Kr dyy 31630 31631 Vector 25 Occ=0.000000D+00 E= 4.575671D-01 31632 MO Center= -1.3D-16, 1.5D-16, 2.1D-17, r^2= 1.2D+00 31633 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31634 ----- ------------ --------------- ----- ------------ --------------- 31635 28 1.517825 1 Kr dyz 24 -0.433262 1 Kr dxx 31636 26 -0.403605 1 Kr dxz 27 0.356172 1 Kr dyy 31637 22 -0.340953 1 Kr dyz 31638 31639 Vector 26 Occ=0.000000D+00 E= 4.575671D-01 31640 MO Center= 2.9D-16, -3.1D-16, 7.0D-17, r^2= 1.2D+00 31641 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31642 ----- ------------ --------------- ----- ------------ --------------- 31643 29 0.980250 1 Kr dzz 24 -0.507087 1 Kr dxx 31644 27 -0.473163 1 Kr dyy 25 0.422165 1 Kr dxy 31645 23 -0.220196 1 Kr dzz 26 0.181700 1 Kr dxz 31646 31647 Vector 27 Occ=0.000000D+00 E= 4.575671D-01 31648 MO Center= 1.7D-16, -2.3D-17, -1.8D-18, r^2= 1.2D+00 31649 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31650 ----- ------------ --------------- ----- ------------ --------------- 31651 25 1.477469 1 Kr dxy 27 0.483720 1 Kr dyy 31652 28 -0.464089 1 Kr dyz 19 -0.331888 1 Kr dxy 31653 24 -0.248167 1 Kr dxx 29 -0.235553 1 Kr dzz 31654 31655 Vector 28 Occ=0.000000D+00 E= 1.729569D+00 31656 MO Center= 7.4D-17, -4.3D-16, 5.7D-16, r^2= 1.7D+00 31657 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31658 ----- ------------ --------------- ----- ------------ --------------- 31659 5 4.067011 1 Kr s 24 -1.978883 1 Kr dxx 31660 27 -1.978883 1 Kr dyy 29 -1.978883 1 Kr dzz 31661 3 -0.951601 1 Kr s 4 -0.498130 1 Kr s 31662 2 -0.159349 1 Kr s 31663 31664 ----------------------- 31665 Performance information 31666 ----------------------- 31667 31668 Timer overhead = 4.00D-07 seconds/call 31669 31670 Nr. of calls CPU time (s) Wall time (s) GFlops 31671 --------------- ------------------- ------------------------------ ------------------- 31672Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 31673dft: 1-e 6 6 6 0.0 0.0 0.0 2.98E-4 2.99E-4 2.99E-4 4.99E-5 0.0 0.0 0.0 31674dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 31675dft: xc 6 6 6 0.65 0.65 0.66 0.66 0.66 0.66 0.11 0.0 0.0 0.0 31676dft:xcrho 54 60 66 4.20E-2 4.55E-2 5.00E-2 4.71E-2 4.87E-2 5.13E-2 7.77E-4 0.0 0.0 0.0 31677dft:tabcd 54 60 66 6.80E-2 7.10E-2 7.60E-2 6.76E-2 7.01E-2 7.31E-2 1.11E-3 0.0 0.0 0.0 31678dft:ebf 54 60 66 3.70E-2 4.30E-2 4.80E-2 4.26E-2 4.41E-2 4.62E-2 7.00E-4 0.0 0.0 0.0 31679dft:excf 54 60 66 2.50E-2 2.72E-2 3.10E-2 2.69E-2 2.81E-2 2.91E-2 4.41E-4 0.0 0.0 0.0 31680dft:diag 7 7 7 0.0 0.0 0.0 9.51E-4 9.54E-4 9.56E-4 1.37E-4 0.0 0.0 0.0 31681dft:vcoul 6 6 6 0.0 0.0 0.0 4.43E-5 4.71E-5 4.84E-5 8.07E-6 0.0 0.0 0.0 31682dft:bld12 6 6 6 0.0 0.0 0.0 7.56E-4 7.57E-4 7.59E-4 1.27E-4 0.0 0.0 0.0 31683dft:diis 6 6 6 2.00E-3 2.00E-3 2.00E-3 2.54E-3 2.54E-3 2.54E-3 4.24E-4 0.0 0.0 0.0 31684dft:fockb 6 6 6 0.65 0.65 0.66 0.66 0.66 0.66 0.11 0.0 0.0 0.0 31685dft:dgemm 49 49 49 3.00E-3 3.25E-3 4.00E-3 1.94E-3 1.99E-3 2.01E-3 4.11E-5 0.0 0.0 0.0 31686dft:scfen 1 1 1 3.00E-3 4.00E-3 5.00E-3 4.49E-3 4.49E-3 4.49E-3 4.49E-3 0.0 0.0 0.0 31687dft:scf 1 1 1 0.78 0.79 0.79 0.80 0.80 0.80 0.80 0.0 0.0 0.0 31688dft:total 1 1 1 0.80 0.81 0.82 0.82 0.82 0.82 0.82 0.0 0.0 0.0 31689 31690 The average no. of pstat calls per process was 3.36D+02 31691 with a timing overhead of 1.34D-04s 31692 31693 31694 Task times cpu: 0.8s wall: 0.8s 31695 31696 31697 NWChem Input Module 31698 ------------------- 31699 31700 31701 31702 NWChem DFT Module 31703 ----------------- 31704 31705 31706 31707 31708 Summary of "ao basis" -> "ao basis" (cartesian) 31709 ------------------------------------------------------------------------------ 31710 Tag Description Shells Functions and Types 31711 ---------------- ------------------------------ ------ --------------------- 31712 Kr user specified 11 29 5s4p2d 31713 31714 31715 Caching 1-el integrals 31716 31717 General Information 31718 ------------------- 31719 SCF calculation type: DFT 31720 Wavefunction type: closed shell. 31721 No. of atoms : 1 31722 No. of electrons : 36 31723 Alpha electrons : 18 31724 Beta electrons : 18 31725 Charge : 0 31726 Spin multiplicity: 1 31727 Use of symmetry is: off; symmetry adaption is: off 31728 Maximum number of iterations: 30 31729 AO basis - number of functions: 29 31730 number of shells: 11 31731 Convergence on energy requested: 1.00D-06 31732 Convergence on density requested: 1.00D-05 31733 Convergence on gradient requested: 5.00D-04 31734 31735 XC Information 31736 -------------- 31737 Slater Exchange Functional 1.000 local 31738 VWN V Correlation Functional 1.000 local 31739 31740 Grid Information 31741 ---------------- 31742 Grid used for XC integration: medium 31743 Radial quadrature: Mura-Knowles 31744 Angular quadrature: Lebedev. 31745 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 31746 --- ---------- --------- --------- --------- 31747 Kr 1.15 112 5.0 590 31748 Grid pruning is: on 31749 Number of quadrature shells: 112 31750 Spatial weights used: Erf1 31751 31752 Convergence Information 31753 ----------------------- 31754 Convergence aids based upon iterative change in 31755 total energy or number of iterations. 31756 Levelshifting, if invoked, occurs when the 31757 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 31758 DIIS, if invoked, will attempt to extrapolate 31759 using up to (NFOCK): 10 stored Fock matrices. 31760 31761 Damping( 0%) Levelshifting(0.5) DIIS 31762 --------------- ------------------- --------------- 31763 dE on: start ASAP start 31764 dE off: 2 iters 30 iters 30 iters 31765 31766 31767 Screening Tolerance Information 31768 ------------------------------- 31769 Density screening/tol_rho: 1.00D-10 31770 AO Gaussian exp screening on grid/accAOfunc: 14 31771 CD Gaussian exp screening on grid/accCDfunc: 20 31772 XC Gaussian exp screening on grid/accXCfunc: 20 31773 Schwarz screening/accCoul: 1.00D-08 31774 31775 ================================== 31776 === Current Density Functional === 31777 ================================== 31778 31779 1.00000000 revPBE (Y Zhang, W Yang, Phys.Rev.Lett. 80, 890 (1998) doi:10.1103/PhysRevLett.80.890) 31780 31781 Superposition of Atomic Density Guess 31782 ------------------------------------- 31783 31784 Sum of atomic energies: -2751.43658543 31785 31786 Non-variational initial energy 31787 ------------------------------ 31788 31789 Total energy = -2751.436585 31790 1-e energy = -3827.731820 31791 2-e energy = 1076.295235 31792 HOMO = -0.525439 31793 LUMO = 0.441898 31794 31795 Time after variat. SCF: 65.8 31796 Time prior to 1st pass: 65.8 31797 31798 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 31799 Record size in doubles = 12289 No. of grid_pts per rec = 3070 31800 Max. records in memory = 7 Max. recs in file = 253312716 31801 31802 31803 Memory utilization after 1st SCF pass: 31804 Heap Space remaining (MW): 13.02 13016800 31805 Stack Space remaining (MW): 13.11 13106953 31806 31807 convergence iter energy DeltaE RMS-Dens Diis-err time 31808 ---------------- ----- ----------------- --------- --------- --------- ------ 31809 d= 0,ls=0.0,diis 1 -2753.0106068945 -2.75D+03 8.52D-03 6.12D-01 66.0 31810 d= 0,ls=0.0,diis 2 -2753.0154666413 -4.86D-03 1.77D-03 1.05D-03 66.1 31811 d= 0,ls=0.0,diis 3 -2753.0155358419 -6.92D-05 8.42D-04 1.20D-04 66.2 31812 d= 0,ls=0.0,diis 4 -2753.0155535729 -1.77D-05 2.49D-04 3.19D-05 66.3 31813 d= 0,ls=0.0,diis 5 -2753.0155577838 -4.21D-06 4.63D-07 7.53D-11 66.4 31814 d= 0,ls=0.0,diis 6 -2753.0155577838 -1.18D-11 2.03D-09 1.26D-15 66.5 31815 31816 31817 Total DFT energy = -2753.015557783798 31818 One electron energy = -3827.526701936811 31819 Coulomb energy = 1169.650902697109 31820 Exchange-Corr. energy = -95.139758544095 31821 Nuclear repulsion energy = 0.000000000000 31822 31823 Numeric. integr. density = 35.999999987152 31824 31825 Total iterative time = 0.7s 31826 31827 31828 31829 DFT Final Molecular Orbital Analysis 31830 ------------------------------------ 31831 31832 Vector 8 Occ=2.000000D+00 E=-7.140470D+00 31833 MO Center= 8.4D-17, 1.3D-16, 1.1D-16, r^2= 9.7D-02 31834 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31835 ----- ------------ --------------- ----- ------------ --------------- 31836 11 0.913519 1 Kr pz 10 -0.591240 1 Kr py 31837 8 -0.376727 1 Kr pz 7 0.243822 1 Kr py 31838 31839 Vector 9 Occ=2.000000D+00 E=-7.140470D+00 31840 MO Center= 1.9D-16, -1.1D-16, -6.6D-17, r^2= 9.7D-02 31841 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31842 ----- ------------ --------------- ----- ------------ --------------- 31843 9 1.003825 1 Kr px 6 -0.413968 1 Kr px 31844 10 -0.386965 1 Kr py 11 -0.176611 1 Kr pz 31845 7 0.159581 1 Kr py 31846 31847 Vector 10 Occ=2.000000D+00 E=-3.089937D+00 31848 MO Center= 1.3D-18, 3.8D-17, 9.2D-17, r^2= 1.1D-01 31849 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31850 ----- ------------ --------------- ----- ------------ --------------- 31851 22 1.659973 1 Kr dyz 20 0.399143 1 Kr dxz 31852 19 -0.208458 1 Kr dxy 31853 31854 Vector 11 Occ=2.000000D+00 E=-3.089937D+00 31855 MO Center= -5.7D-19, -5.8D-18, 3.3D-17, r^2= 1.1D-01 31856 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31857 ----- ------------ --------------- ----- ------------ --------------- 31858 20 1.657828 1 Kr dxz 22 -0.422514 1 Kr dyz 31859 19 -0.180297 1 Kr dxy 31860 31861 Vector 12 Occ=2.000000D+00 E=-3.089937D+00 31862 MO Center= -3.4D-17, 6.7D-17, 1.1D-17, r^2= 1.1D-01 31863 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31864 ----- ------------ --------------- ----- ------------ --------------- 31865 19 1.694227 1 Kr dxy 20 0.226622 1 Kr dxz 31866 22 0.161564 1 Kr dyz 31867 31868 Vector 13 Occ=2.000000D+00 E=-3.089937D+00 31869 MO Center= -1.7D-17, -1.5D-16, -1.4D-16, r^2= 1.1D-01 31870 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31871 ----- ------------ --------------- ----- ------------ --------------- 31872 21 0.992920 1 Kr dyy 23 -0.514999 1 Kr dzz 31873 18 -0.477921 1 Kr dxx 31874 31875 Vector 14 Occ=2.000000D+00 E=-3.089937D+00 31876 MO Center= 8.0D-19, 2.1D-18, 5.3D-17, r^2= 1.1D-01 31877 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31878 ----- ------------ --------------- ----- ------------ --------------- 31879 18 0.868686 1 Kr dxx 23 -0.847032 1 Kr dzz 31880 31881 Vector 15 Occ=2.000000D+00 E=-8.133965D-01 31882 MO Center= -1.4D-16, -1.6D-16, 1.4D-18, r^2= 8.2D-01 31883 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31884 ----- ------------ --------------- ----- ------------ --------------- 31885 4 0.677346 1 Kr s 3 0.478219 1 Kr s 31886 5 -0.437377 1 Kr s 2 0.174262 1 Kr s 31887 31888 Vector 16 Occ=2.000000D+00 E=-3.393077D-01 31889 MO Center= 3.5D-16, 1.1D-15, -1.5D-16, r^2= 1.2D+00 31890 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31891 ----- ------------ --------------- ----- ------------ --------------- 31892 14 0.674628 1 Kr pz 12 -0.569730 1 Kr px 31893 11 0.315040 1 Kr pz 9 -0.266055 1 Kr px 31894 17 0.205547 1 Kr pz 15 -0.173587 1 Kr px 31895 31896 Vector 17 Occ=2.000000D+00 E=-3.393077D-01 31897 MO Center= 3.0D-16, -5.8D-17, 3.1D-16, r^2= 1.2D+00 31898 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31899 ----- ------------ --------------- ----- ------------ --------------- 31900 12 0.665496 1 Kr px 14 0.562297 1 Kr pz 31901 9 0.310776 1 Kr px 11 0.262584 1 Kr pz 31902 15 0.202765 1 Kr px 17 0.171322 1 Kr pz 31903 31904 Vector 18 Occ=2.000000D+00 E=-3.393077D-01 31905 MO Center= -1.6D-15, 1.1D-15, 1.4D-16, r^2= 1.2D+00 31906 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31907 ----- ------------ --------------- ----- ------------ --------------- 31908 13 0.871241 1 Kr py 10 0.406855 1 Kr py 31909 16 0.265452 1 Kr py 31910 31911 Vector 19 Occ=0.000000D+00 E= 2.700058D-01 31912 MO Center= -8.0D-15, -4.9D-15, -8.2D-14, r^2= 3.6D+00 31913 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31914 ----- ------------ --------------- ----- ------------ --------------- 31915 17 1.263320 1 Kr pz 14 -1.098692 1 Kr pz 31916 11 -0.361751 1 Kr pz 31917 31918 Vector 20 Occ=0.000000D+00 E= 2.700058D-01 31919 MO Center= 1.2D-14, 1.0D-13, -7.0D-15, r^2= 3.6D+00 31920 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31921 ----- ------------ --------------- ----- ------------ --------------- 31922 16 1.260044 1 Kr py 13 -1.095842 1 Kr py 31923 10 -0.360813 1 Kr py 31924 31925 Vector 21 Occ=0.000000D+00 E= 2.700058D-01 31926 MO Center= -4.1D-14, 3.0D-15, 3.9D-15, r^2= 3.6D+00 31927 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31928 ----- ------------ --------------- ----- ------------ --------------- 31929 15 1.256929 1 Kr px 12 -1.093133 1 Kr px 31930 9 -0.359921 1 Kr px 16 -0.154467 1 Kr py 31931 31932 Vector 22 Occ=0.000000D+00 E= 2.762998D-01 31933 MO Center= 3.6D-14, -1.0D-13, 8.5D-14, r^2= 2.7D+00 31934 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31935 ----- ------------ --------------- ----- ------------ --------------- 31936 5 3.502699 1 Kr s 4 1.906790 1 Kr s 31937 24 -0.686024 1 Kr dxx 27 -0.686024 1 Kr dyy 31938 29 -0.686024 1 Kr dzz 3 -0.303177 1 Kr s 31939 2 0.194814 1 Kr s 31940 31941 Vector 23 Occ=0.000000D+00 E= 4.572592D-01 31942 MO Center= 2.5D-16, 3.5D-16, 1.6D-16, r^2= 1.2D+00 31943 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31944 ----- ------------ --------------- ----- ------------ --------------- 31945 25 1.634073 1 Kr dxy 26 0.534039 1 Kr dxz 31946 28 0.383384 1 Kr dyz 19 -0.366886 1 Kr dxy 31947 31948 Vector 24 Occ=0.000000D+00 E= 4.572592D-01 31949 MO Center= 2.1D-15, -5.5D-16, -2.0D-16, r^2= 1.2D+00 31950 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31951 ----- ------------ --------------- ----- ------------ --------------- 31952 27 0.900966 1 Kr dyy 24 -0.814785 1 Kr dxx 31953 28 0.371590 1 Kr dyz 21 -0.202287 1 Kr dyy 31954 18 0.182937 1 Kr dxx 31955 31956 Vector 25 Occ=0.000000D+00 E= 4.572592D-01 31957 MO Center= -2.5D-16, -1.5D-16, -2.3D-17, r^2= 1.2D+00 31958 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31959 ----- ------------ --------------- ----- ------------ --------------- 31960 26 1.423987 1 Kr dxz 25 -0.589547 1 Kr dxy 31961 28 0.478778 1 Kr dyz 29 0.405686 1 Kr dzz 31962 20 -0.319717 1 Kr dxz 27 -0.268741 1 Kr dyy 31963 31964 Vector 26 Occ=0.000000D+00 E= 4.572592D-01 31965 MO Center= -3.6D-17, -3.7D-17, -9.5D-17, r^2= 1.2D+00 31966 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31967 ----- ------------ --------------- ----- ------------ --------------- 31968 28 1.186445 1 Kr dyz 26 -0.882607 1 Kr dxz 31969 29 0.552246 1 Kr dzz 27 -0.335429 1 Kr dyy 31970 22 -0.266383 1 Kr dyz 24 -0.216817 1 Kr dxx 31971 20 0.198165 1 Kr dxz 31972 31973 Vector 27 Occ=0.000000D+00 E= 4.572592D-01 31974 MO Center= -5.0D-16, 4.0D-17, 2.5D-16, r^2= 1.2D+00 31975 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31976 ----- ------------ --------------- ----- ------------ --------------- 31977 28 1.092567 1 Kr dyz 29 -0.749369 1 Kr dzz 31978 24 0.552990 1 Kr dxx 25 -0.312862 1 Kr dxy 31979 22 -0.245306 1 Kr dyz 27 0.196379 1 Kr dyy 31980 23 0.168250 1 Kr dzz 31981 31982 Vector 28 Occ=0.000000D+00 E= 1.733327D+00 31983 MO Center= -8.9D-17, -4.3D-16, 3.9D-17, r^2= 1.7D+00 31984 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31985 ----- ------------ --------------- ----- ------------ --------------- 31986 5 4.069892 1 Kr s 24 -1.979345 1 Kr dxx 31987 27 -1.979345 1 Kr dyy 29 -1.979345 1 Kr dzz 31988 3 -0.951763 1 Kr s 4 -0.498190 1 Kr s 31989 2 -0.159419 1 Kr s 31990 31991 ----------------------- 31992 Performance information 31993 ----------------------- 31994 31995 Timer overhead = 3.00D-07 seconds/call 31996 31997 Nr. of calls CPU time (s) Wall time (s) GFlops 31998 --------------- ------------------- ------------------------------ ------------------- 31999Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 32000dft: 1-e 6 6 6 0.0 0.0 0.0 2.92E-4 2.95E-4 2.97E-4 4.95E-5 0.0 0.0 0.0 32001dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 32002dft: xc 6 6 6 0.66 0.66 0.67 0.67 0.67 0.67 0.11 0.0 0.0 0.0 32003dft:xcrho 48 58 72 4.00E-2 4.77E-2 5.40E-2 4.66E-2 4.95E-2 5.50E-2 7.63E-4 0.0 0.0 0.0 32004dft:tabcd 48 58 72 6.80E-2 7.12E-2 7.80E-2 6.85E-2 6.98E-2 7.14E-2 9.92E-4 0.0 0.0 0.0 32005dft:ebf 48 58 72 4.20E-2 4.50E-2 5.00E-2 4.14E-2 4.43E-2 4.98E-2 6.92E-4 0.0 0.0 0.0 32006dft:excf 48 58 72 2.50E-2 2.67E-2 2.90E-2 2.62E-2 2.80E-2 3.14E-2 4.36E-4 0.0 0.0 0.0 32007dft:diag 7 7 7 0.0 0.0 0.0 9.46E-4 9.48E-4 9.49E-4 1.36E-4 0.0 0.0 0.0 32008dft:vcoul 6 6 6 0.0 0.0 0.0 4.48E-5 4.76E-5 4.98E-5 8.30E-6 0.0 0.0 0.0 32009dft:bld12 6 6 6 2.00E-3 2.00E-3 2.00E-3 7.70E-4 7.72E-4 7.74E-4 1.29E-4 0.0 0.0 0.0 32010dft:diis 6 6 6 3.00E-3 3.00E-3 3.00E-3 2.55E-3 2.55E-3 2.55E-3 4.26E-4 0.0 0.0 0.0 32011dft:fockb 6 6 6 0.66 0.66 0.67 0.67 0.67 0.67 0.11 0.0 0.0 0.0 32012dft:dgemm 49 49 49 2.00E-3 2.75E-3 3.00E-3 1.92E-3 1.98E-3 2.00E-3 4.09E-5 0.0 0.0 0.0 32013dft:scfen 1 1 1 1.00E-3 2.25E-3 4.00E-3 4.41E-3 4.41E-3 4.41E-3 4.41E-3 0.0 0.0 0.0 32014dft:scf 1 1 1 0.80 0.80 0.80 0.81 0.81 0.81 0.81 0.0 0.0 0.0 32015dft:total 1 1 1 0.81 0.82 0.82 0.83 0.83 0.83 0.83 0.0 0.0 0.0 32016 32017 The average no. of pstat calls per process was 3.28D+02 32018 with a timing overhead of 9.84D-05s 32019 32020 32021 Task times cpu: 0.8s wall: 0.8s 32022 32023 32024 NWChem Input Module 32025 ------------------- 32026 32027 32028 32029 NWChem DFT Module 32030 ----------------- 32031 32032 32033 32034 32035 Summary of "ao basis" -> "ao basis" (cartesian) 32036 ------------------------------------------------------------------------------ 32037 Tag Description Shells Functions and Types 32038 ---------------- ------------------------------ ------ --------------------- 32039 Kr user specified 11 29 5s4p2d 32040 32041 32042 Caching 1-el integrals 32043 32044 General Information 32045 ------------------- 32046 SCF calculation type: DFT 32047 Wavefunction type: closed shell. 32048 No. of atoms : 1 32049 No. of electrons : 36 32050 Alpha electrons : 18 32051 Beta electrons : 18 32052 Charge : 0 32053 Spin multiplicity: 1 32054 Use of symmetry is: off; symmetry adaption is: off 32055 Maximum number of iterations: 30 32056 AO basis - number of functions: 29 32057 number of shells: 11 32058 Convergence on energy requested: 1.00D-06 32059 Convergence on density requested: 1.00D-05 32060 Convergence on gradient requested: 5.00D-04 32061 32062 XC Information 32063 -------------- 32064 Slater Exchange Functional 1.000 local 32065 VWN V Correlation Functional 1.000 local 32066 32067 Grid Information 32068 ---------------- 32069 Grid used for XC integration: medium 32070 Radial quadrature: Mura-Knowles 32071 Angular quadrature: Lebedev. 32072 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 32073 --- ---------- --------- --------- --------- 32074 Kr 1.15 112 5.0 590 32075 Grid pruning is: on 32076 Number of quadrature shells: 112 32077 Spatial weights used: Erf1 32078 32079 Convergence Information 32080 ----------------------- 32081 Convergence aids based upon iterative change in 32082 total energy or number of iterations. 32083 Levelshifting, if invoked, occurs when the 32084 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 32085 DIIS, if invoked, will attempt to extrapolate 32086 using up to (NFOCK): 10 stored Fock matrices. 32087 32088 Damping( 0%) Levelshifting(0.5) DIIS 32089 --------------- ------------------- --------------- 32090 dE on: start ASAP start 32091 dE off: 2 iters 30 iters 30 iters 32092 32093 32094 Screening Tolerance Information 32095 ------------------------------- 32096 Density screening/tol_rho: 1.00D-10 32097 AO Gaussian exp screening on grid/accAOfunc: 14 32098 CD Gaussian exp screening on grid/accCDfunc: 20 32099 XC Gaussian exp screening on grid/accXCfunc: 20 32100 Schwarz screening/accCoul: 1.00D-08 32101 32102 ================================== 32103 === Current Density Functional === 32104 ================================== 32105 32106 1.00000000 RPBE (B Hammer, LB Hanssen, JK Norskov, Phys.Rev.B 59, 7413 (1999) doi:10.1103/PhysRevB.59.7413) 32107 32108 Superposition of Atomic Density Guess 32109 ------------------------------------- 32110 32111 Sum of atomic energies: -2751.43658543 32112 32113 Non-variational initial energy 32114 ------------------------------ 32115 32116 Total energy = -2751.436585 32117 1-e energy = -3827.731820 32118 2-e energy = 1076.295235 32119 HOMO = -0.525439 32120 LUMO = 0.441898 32121 32122 Time after variat. SCF: 66.7 32123 Time prior to 1st pass: 66.7 32124 32125 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 32126 Record size in doubles = 12289 No. of grid_pts per rec = 3070 32127 Max. records in memory = 7 Max. recs in file = 253312716 32128 32129 32130 Memory utilization after 1st SCF pass: 32131 Heap Space remaining (MW): 13.02 13016800 32132 Stack Space remaining (MW): 13.11 13106953 32133 32134 convergence iter energy DeltaE RMS-Dens Diis-err time 32135 ---------------- ----- ----------------- --------- --------- --------- ------ 32136 d= 0,ls=0.0,diis 1 -2753.0752096408 -2.75D+03 8.46D-03 5.74D-01 66.8 32137 d= 0,ls=0.0,diis 2 -2753.0799268286 -4.72D-03 1.55D-03 1.02D-03 66.9 32138 d= 0,ls=0.0,diis 3 -2753.0799887426 -6.19D-05 7.36D-04 7.79D-05 67.0 32139 d= 0,ls=0.0,diis 4 -2753.0799995184 -1.08D-05 2.46D-04 2.94D-05 67.1 32140 d= 0,ls=0.0,diis 5 -2753.0800035795 -4.06D-06 5.38D-07 9.76D-11 67.2 32141 d= 0,ls=0.0,diis 6 -2753.0800035795 -1.91D-11 3.43D-09 3.78D-15 67.3 32142 32143 32144 Total DFT energy = -2753.080003579483 32145 One electron energy = -3827.485510055781 32146 Coulomb energy = 1169.608600039195 32147 Exchange-Corr. energy = -95.203093562897 32148 Nuclear repulsion energy = 0.000000000000 32149 32150 Numeric. integr. density = 35.999999987063 32151 32152 Total iterative time = 0.7s 32153 32154 32155 32156 DFT Final Molecular Orbital Analysis 32157 ------------------------------------ 32158 32159 Vector 8 Occ=2.000000D+00 E=-7.141931D+00 32160 MO Center= 1.8D-16, 1.9D-17, 1.9D-16, r^2= 9.7D-02 32161 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32162 ----- ------------ --------------- ----- ------------ --------------- 32163 10 0.899994 1 Kr py 9 -0.524262 1 Kr px 32164 7 -0.371145 1 Kr py 11 -0.322304 1 Kr pz 32165 6 0.216198 1 Kr px 32166 32167 Vector 9 Occ=2.000000D+00 E=-7.141931D+00 32168 MO Center= 8.3D-17, 5.8D-17, 1.7D-16, r^2= 9.7D-02 32169 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32170 ----- ------------ --------------- ----- ------------ --------------- 32171 11 0.754584 1 Kr pz 10 0.580045 1 Kr py 32172 9 0.531856 1 Kr px 8 -0.311180 1 Kr pz 32173 7 -0.239202 1 Kr py 6 -0.219330 1 Kr px 32174 32175 Vector 10 Occ=2.000000D+00 E=-3.090696D+00 32176 MO Center= -1.2D-16, -2.6D-17, -1.1D-17, r^2= 1.1D-01 32177 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32178 ----- ------------ --------------- ----- ------------ --------------- 32179 19 1.668843 1 Kr dxy 20 0.301197 1 Kr dxz 32180 21 0.155799 1 Kr dyy 32181 32182 Vector 11 Occ=2.000000D+00 E=-3.090696D+00 32183 MO Center= 8.4D-18, 5.8D-17, -4.7D-17, r^2= 1.1D-01 32184 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32185 ----- ------------ --------------- ----- ------------ --------------- 32186 23 -0.822585 1 Kr dzz 22 0.791165 1 Kr dyz 32187 21 0.659294 1 Kr dyy 19 -0.235750 1 Kr dxy 32188 18 0.163291 1 Kr dxx 32189 32190 Vector 12 Occ=2.000000D+00 E=-3.090696D+00 32191 MO Center= -1.0D-18, -6.3D-18, 8.9D-18, r^2= 1.1D-01 32192 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32193 ----- ------------ --------------- ----- ------------ --------------- 32194 20 1.271736 1 Kr dxz 22 0.522706 1 Kr dyz 32195 21 -0.516477 1 Kr dyy 18 0.513332 1 Kr dxx 32196 32197 Vector 13 Occ=2.000000D+00 E=-3.090696D+00 32198 MO Center= -7.2D-17, 8.9D-17, -1.7D-17, r^2= 1.1D-01 32199 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32200 ----- ------------ --------------- ----- ------------ --------------- 32201 20 1.003715 1 Kr dxz 18 -0.787818 1 Kr dxx 32202 21 0.481575 1 Kr dyy 23 0.306242 1 Kr dzz 32203 19 -0.247682 1 Kr dxy 32204 32205 Vector 14 Occ=2.000000D+00 E=-3.090696D+00 32206 MO Center= 3.0D-17, -1.1D-16, -9.8D-17, r^2= 1.1D-01 32207 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32208 ----- ------------ --------------- ----- ------------ --------------- 32209 22 1.435345 1 Kr dyz 20 -0.491936 1 Kr dxz 32210 23 0.447050 1 Kr dzz 18 -0.275093 1 Kr dxx 32211 19 0.221609 1 Kr dxy 21 -0.171958 1 Kr dyy 32212 32213 Vector 15 Occ=2.000000D+00 E=-8.136280D-01 32214 MO Center= 4.8D-16, -1.5D-16, -2.3D-16, r^2= 8.2D-01 32215 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32216 ----- ------------ --------------- ----- ------------ --------------- 32217 4 0.677838 1 Kr s 3 0.477209 1 Kr s 32218 5 -0.435358 1 Kr s 2 0.174269 1 Kr s 32219 32220 Vector 16 Occ=2.000000D+00 E=-3.396009D-01 32221 MO Center= 4.7D-16, -4.5D-16, -1.2D-15, r^2= 1.2D+00 32222 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32223 ----- ------------ --------------- ----- ------------ --------------- 32224 12 0.685854 1 Kr px 14 0.540093 1 Kr pz 32225 9 0.320300 1 Kr px 11 0.252229 1 Kr pz 32226 15 0.209876 1 Kr px 17 0.165272 1 Kr pz 32227 32228 Vector 17 Occ=2.000000D+00 E=-3.396009D-01 32229 MO Center= 3.9D-16, 1.6D-16, -4.0D-17, r^2= 1.2D+00 32230 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32231 ----- ------------ --------------- ----- ------------ --------------- 32232 13 0.853606 1 Kr py 10 0.398642 1 Kr py 32233 16 0.261209 1 Kr py 12 0.212139 1 Kr px 32234 32235 Vector 18 Occ=2.000000D+00 E=-3.396009D-01 32236 MO Center= -1.5D-15, 1.4D-15, -9.9D-16, r^2= 1.2D+00 32237 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32238 ----- ------------ --------------- ----- ------------ --------------- 32239 14 0.694223 1 Kr pz 12 -0.512738 1 Kr px 32240 11 0.324208 1 Kr pz 9 -0.239453 1 Kr px 32241 17 0.212437 1 Kr pz 13 0.182903 1 Kr py 32242 15 -0.156901 1 Kr px 32243 32244 Vector 19 Occ=0.000000D+00 E= 2.663833D-01 32245 MO Center= -8.6D-16, -1.5D-17, -1.8D-14, r^2= 3.6D+00 32246 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32247 ----- ------------ --------------- ----- ------------ --------------- 32248 17 1.269190 1 Kr pz 14 -1.104607 1 Kr pz 32249 11 -0.363718 1 Kr pz 32250 32251 Vector 20 Occ=0.000000D+00 E= 2.663833D-01 32252 MO Center= -5.1D-14, -3.5D-14, 3.5D-18, r^2= 3.6D+00 32253 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32254 ----- ------------ --------------- ----- ------------ --------------- 32255 15 1.049914 1 Kr px 12 -0.913765 1 Kr px 32256 16 0.717060 1 Kr py 13 -0.624074 1 Kr py 32257 9 -0.300879 1 Kr px 10 -0.205491 1 Kr py 32258 32259 Vector 21 Occ=0.000000D+00 E= 2.663833D-01 32260 MO Center= -4.8D-14, 7.0D-14, 5.2D-15, r^2= 3.6D+00 32261 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32262 ----- ------------ --------------- ----- ------------ --------------- 32263 16 1.047957 1 Kr py 13 -0.912062 1 Kr py 32264 15 -0.715992 1 Kr px 12 0.623144 1 Kr px 32265 10 -0.300318 1 Kr py 9 0.205185 1 Kr px 32266 32267 Vector 22 Occ=0.000000D+00 E= 2.764517D-01 32268 MO Center= 9.9D-14, -3.6D-14, 1.3D-14, r^2= 2.7D+00 32269 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32270 ----- ------------ --------------- ----- ------------ --------------- 32271 5 3.508844 1 Kr s 4 1.905708 1 Kr s 32272 24 -0.688981 1 Kr dxx 27 -0.688981 1 Kr dyy 32273 29 -0.688981 1 Kr dzz 3 -0.304052 1 Kr s 32274 2 0.194410 1 Kr s 32275 32276 Vector 23 Occ=0.000000D+00 E= 4.569150D-01 32277 MO Center= 7.0D-16, -3.7D-16, 1.6D-15, r^2= 1.2D+00 32278 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32279 ----- ------------ --------------- ----- ------------ --------------- 32280 24 0.926240 1 Kr dxx 29 -0.752238 1 Kr dzz 32281 28 0.350590 1 Kr dyz 18 -0.207893 1 Kr dxx 32282 25 -0.205272 1 Kr dxy 26 -0.206140 1 Kr dxz 32283 27 -0.174002 1 Kr dyy 23 0.168839 1 Kr dzz 32284 32285 Vector 24 Occ=0.000000D+00 E= 4.569150D-01 32286 MO Center= 1.1D-16, 1.3D-15, 1.1D-15, r^2= 1.2D+00 32287 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32288 ----- ------------ --------------- ----- ------------ --------------- 32289 28 1.316958 1 Kr dyz 27 -0.615247 1 Kr dyy 32290 29 0.543311 1 Kr dzz 22 -0.295590 1 Kr dyz 32291 32292 Vector 25 Occ=0.000000D+00 E= 4.569150D-01 32293 MO Center= -2.8D-16, -1.5D-16, -7.5D-20, r^2= 1.2D+00 32294 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32295 ----- ------------ --------------- ----- ------------ --------------- 32296 28 1.107904 1 Kr dyz 27 0.779281 1 Kr dyy 32297 29 -0.416020 1 Kr dzz 24 -0.363261 1 Kr dxx 32298 22 -0.248668 1 Kr dyz 26 0.222735 1 Kr dxz 32299 21 -0.174909 1 Kr dyy 32300 32301 Vector 26 Occ=0.000000D+00 E= 4.569150D-01 32302 MO Center= 1.0D-16, -4.6D-16, -3.0D-16, r^2= 1.2D+00 32303 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32304 ----- ------------ --------------- ----- ------------ --------------- 32305 25 1.517619 1 Kr dxy 26 0.827583 1 Kr dxz 32306 19 -0.340628 1 Kr dxy 24 0.197538 1 Kr dxx 32307 20 -0.185750 1 Kr dxz 32308 32309 Vector 27 Occ=0.000000D+00 E= 4.569150D-01 32310 MO Center= 3.8D-16, -2.8D-17, -1.5D-16, r^2= 1.2D+00 32311 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32312 ----- ------------ --------------- ----- ------------ --------------- 32313 26 1.526847 1 Kr dxz 25 -0.860393 1 Kr dxy 32314 20 -0.342699 1 Kr dxz 19 0.193114 1 Kr dxy 32315 28 -0.173710 1 Kr dyz 32316 32317 Vector 28 Occ=0.000000D+00 E= 1.731548D+00 32318 MO Center= 1.6D-16, -1.4D-16, 2.7D-16, r^2= 1.7D+00 32319 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32320 ----- ------------ --------------- ----- ------------ --------------- 32321 5 4.065054 1 Kr s 24 -1.978436 1 Kr dxx 32322 27 -1.978436 1 Kr dyy 29 -1.978436 1 Kr dzz 32323 3 -0.950575 1 Kr s 4 -0.501352 1 Kr s 32324 2 -0.159793 1 Kr s 32325 32326 ----------------------- 32327 Performance information 32328 ----------------------- 32329 32330 Timer overhead = 2.00D-07 seconds/call 32331 32332 Nr. of calls CPU time (s) Wall time (s) GFlops 32333 --------------- ------------------- ------------------------------ ------------------- 32334Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 32335dft: 1-e 6 6 6 0.0 0.0 0.0 2.95E-4 2.98E-4 2.99E-4 4.98E-5 0.0 0.0 0.0 32336dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 32337dft: xc 6 6 6 0.66 0.66 0.66 0.66 0.66 0.66 0.11 0.0 0.0 0.0 32338dft:xcrho 42 61 96 4.60E-2 4.87E-2 5.30E-2 4.78E-2 4.88E-2 5.02E-2 5.23E-4 0.0 0.0 0.0 32339dft:tabcd 42 61 94 6.10E-2 6.90E-2 7.50E-2 6.49E-2 6.96E-2 7.38E-2 7.85E-4 0.0 0.0 0.0 32340dft:ebf 42 61 96 4.00E-2 4.20E-2 4.50E-2 4.33E-2 4.39E-2 4.48E-2 4.67E-4 0.0 0.0 0.0 32341dft:excf 42 61 94 2.80E-2 2.90E-2 3.00E-2 2.86E-2 2.88E-2 2.91E-2 3.10E-4 0.0 0.0 0.0 32342dft:diag 7 7 7 0.0 0.0 0.0 9.61E-4 9.62E-4 9.63E-4 1.38E-4 0.0 0.0 0.0 32343dft:vcoul 6 6 6 0.0 0.0 0.0 4.51E-5 4.68E-5 4.91E-5 8.19E-6 0.0 0.0 0.0 32344dft:bld12 6 6 6 0.0 0.0 0.0 7.57E-4 7.58E-4 7.58E-4 1.26E-4 0.0 0.0 0.0 32345dft:diis 6 6 6 3.00E-3 3.75E-3 4.00E-3 2.57E-3 2.57E-3 2.57E-3 4.29E-4 0.0 0.0 0.0 32346dft:fockb 6 6 6 0.66 0.66 0.66 0.66 0.66 0.66 0.11 0.0 0.0 0.0 32347dft:dgemm 49 49 49 0.0 0.0 0.0 1.90E-3 1.96E-3 1.98E-3 4.03E-5 0.0 0.0 0.0 32348dft:scfen 1 1 1 3.00E-3 3.50E-3 4.00E-3 4.55E-3 4.56E-3 4.56E-3 4.56E-3 0.0 0.0 0.0 32349dft:scf 1 1 1 0.79 0.79 0.80 0.80 0.80 0.80 0.80 0.0 0.0 0.0 32350dft:total 1 1 1 0.81 0.81 0.82 0.82 0.82 0.82 0.82 0.0 0.0 0.0 32351 32352 The average no. of pstat calls per process was 3.40D+02 32353 with a timing overhead of 6.80D-05s 32354 32355 32356 Task times cpu: 0.8s wall: 0.8s 32357 32358 32359 NWChem Input Module 32360 ------------------- 32361 32362 32363 32364 NWChem DFT Module 32365 ----------------- 32366 32367 32368 32369 32370 Summary of "ao basis" -> "ao basis" (cartesian) 32371 ------------------------------------------------------------------------------ 32372 Tag Description Shells Functions and Types 32373 ---------------- ------------------------------ ------ --------------------- 32374 Kr user specified 11 29 5s4p2d 32375 32376 32377 Caching 1-el integrals 32378 32379 General Information 32380 ------------------- 32381 SCF calculation type: DFT 32382 Wavefunction type: closed shell. 32383 No. of atoms : 1 32384 No. of electrons : 36 32385 Alpha electrons : 18 32386 Beta electrons : 18 32387 Charge : 0 32388 Spin multiplicity: 1 32389 Use of symmetry is: off; symmetry adaption is: off 32390 Maximum number of iterations: 30 32391 AO basis - number of functions: 29 32392 number of shells: 11 32393 Convergence on energy requested: 1.00D-06 32394 Convergence on density requested: 1.00D-05 32395 Convergence on gradient requested: 5.00D-04 32396 32397 XC Information 32398 -------------- 32399 Slater Exchange Functional 1.000 local 32400 VWN V Correlation Functional 1.000 local 32401 32402 Grid Information 32403 ---------------- 32404 Grid used for XC integration: medium 32405 Radial quadrature: Mura-Knowles 32406 Angular quadrature: Lebedev. 32407 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 32408 --- ---------- --------- --------- --------- 32409 Kr 1.15 112 5.0 590 32410 Grid pruning is: on 32411 Number of quadrature shells: 112 32412 Spatial weights used: Erf1 32413 32414 Convergence Information 32415 ----------------------- 32416 Convergence aids based upon iterative change in 32417 total energy or number of iterations. 32418 Levelshifting, if invoked, occurs when the 32419 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 32420 DIIS, if invoked, will attempt to extrapolate 32421 using up to (NFOCK): 10 stored Fock matrices. 32422 32423 Damping( 0%) Levelshifting(0.5) DIIS 32424 --------------- ------------------- --------------- 32425 dE on: start ASAP start 32426 dE off: 2 iters 30 iters 30 iters 32427 32428 32429 Screening Tolerance Information 32430 ------------------------------- 32431 Density screening/tol_rho: 1.00D-10 32432 AO Gaussian exp screening on grid/accAOfunc: 14 32433 CD Gaussian exp screening on grid/accCDfunc: 20 32434 XC Gaussian exp screening on grid/accXCfunc: 20 32435 Schwarz screening/accCoul: 1.00D-08 32436 32437 ================================== 32438 === Current Density Functional === 32439 ================================== 32440 32441 1.00000000 PBEOP (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 111, 5656 (1999) doi:10.1063/1.479954) 32442 32443 Superposition of Atomic Density Guess 32444 ------------------------------------- 32445 32446 Sum of atomic energies: -2751.43658543 32447 32448 Non-variational initial energy 32449 ------------------------------ 32450 32451 Total energy = -2751.436585 32452 1-e energy = -3827.731820 32453 2-e energy = 1076.295235 32454 HOMO = -0.525439 32455 LUMO = 0.441898 32456 32457 Time after variat. SCF: 67.5 32458 Time prior to 1st pass: 67.5 32459 32460 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 32461 Record size in doubles = 12289 No. of grid_pts per rec = 3070 32462 Max. records in memory = 7 Max. recs in file = 253312716 32463 32464 32465 Memory utilization after 1st SCF pass: 32466 Heap Space remaining (MW): 13.02 13016800 32467 Stack Space remaining (MW): 13.11 13106953 32468 32469 convergence iter energy DeltaE RMS-Dens Diis-err time 32470 ---------------- ----- ----------------- --------- --------- --------- ------ 32471 d= 0,ls=0.0,diis 1 -2752.7640343224 -2.75D+03 8.89D-03 7.49D-01 67.6 32472 d= 0,ls=0.0,diis 2 -2752.7699943082 -5.96D-03 1.17D-03 1.33D-03 67.7 32473 d= 0,ls=0.0,diis 3 -2752.7700570852 -6.28D-05 3.66D-04 2.14D-05 67.8 32474 d= 0,ls=0.0,diis 4 -2752.7700593094 -2.22D-06 1.32D-04 7.62D-06 67.9 32475 d= 0,ls=0.0,diis 5 -2752.7700604538 -1.14D-06 3.97D-07 9.17D-11 68.0 32476 d= 0,ls=0.0,diis 6 -2752.7700604538 -1.18D-11 4.68D-09 7.49D-15 68.1 32477 32478 32479 Total DFT energy = -2752.770060453823 32480 One electron energy = -3827.302569017987 32481 Coulomb energy = 1169.415544964585 32482 Exchange-Corr. energy = -94.883036400422 32483 Nuclear repulsion energy = 0.000000000000 32484 32485 Numeric. integr. density = 35.999999986742 32486 32487 Total iterative time = 0.7s 32488 32489 32490 32491 DFT Final Molecular Orbital Analysis 32492 ------------------------------------ 32493 32494 Vector 8 Occ=2.000000D+00 E=-7.128935D+00 32495 MO Center= 2.2D-16, -4.8D-16, 1.3D-16, r^2= 9.8D-02 32496 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32497 ----- ------------ --------------- ----- ------------ --------------- 32498 10 0.931204 1 Kr py 11 0.473260 1 Kr pz 32499 7 -0.384028 1 Kr py 9 -0.310929 1 Kr px 32500 8 -0.195172 1 Kr pz 32501 32502 Vector 9 Occ=2.000000D+00 E=-7.128935D+00 32503 MO Center= 1.5D-16, -2.2D-16, 7.7D-17, r^2= 9.8D-02 32504 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32505 ----- ------------ --------------- ----- ------------ --------------- 32506 11 0.872945 1 Kr pz 10 -0.557087 1 Kr py 32507 8 -0.360002 1 Kr pz 9 -0.339727 1 Kr px 32508 7 0.229742 1 Kr py 32509 32510 Vector 10 Occ=2.000000D+00 E=-3.083660D+00 32511 MO Center= -9.3D-18, 2.0D-17, -8.7D-17, r^2= 1.1D-01 32512 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32513 ----- ------------ --------------- ----- ------------ --------------- 32514 20 1.662333 1 Kr dxz 22 0.370984 1 Kr dyz 32515 19 -0.205613 1 Kr dxy 32516 32517 Vector 11 Occ=2.000000D+00 E=-3.083660D+00 32518 MO Center= 2.4D-17, 1.6D-16, -8.7D-17, r^2= 1.1D-01 32519 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32520 ----- ------------ --------------- ----- ------------ --------------- 32521 22 1.173650 1 Kr dyz 21 -0.662249 1 Kr dyy 32522 23 0.492056 1 Kr dzz 19 -0.342849 1 Kr dxy 32523 20 -0.215850 1 Kr dxz 18 0.170193 1 Kr dxx 32524 32525 Vector 12 Occ=2.000000D+00 E=-3.083660D+00 32526 MO Center= -1.1D-16, 1.5D-16, 1.1D-16, r^2= 1.1D-01 32527 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32528 ----- ------------ --------------- ----- ------------ --------------- 32529 19 0.952514 1 Kr dxy 22 -0.791896 1 Kr dyz 32530 21 -0.596972 1 Kr dyy 23 0.532154 1 Kr dzz 32531 20 0.372822 1 Kr dxz 32532 32533 Vector 13 Occ=2.000000D+00 E=-3.083660D+00 32534 MO Center= -5.6D-17, 1.4D-17, -3.9D-17, r^2= 1.1D-01 32535 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32536 ----- ------------ --------------- ----- ------------ --------------- 32537 19 1.375067 1 Kr dxy 22 0.890203 1 Kr dyz 32538 23 -0.275288 1 Kr dzz 21 0.245697 1 Kr dyy 32539 32540 Vector 14 Occ=2.000000D+00 E=-3.083660D+00 32541 MO Center= -1.4D-16, 6.0D-17, 1.9D-17, r^2= 1.1D-01 32542 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32543 ----- ------------ --------------- ----- ------------ --------------- 32544 18 0.975138 1 Kr dxx 23 -0.620407 1 Kr dzz 32545 21 -0.354730 1 Kr dyy 22 -0.162061 1 Kr dyz 32546 32547 Vector 15 Occ=2.000000D+00 E=-8.073223D-01 32548 MO Center= 6.7D-17, -2.2D-16, 2.3D-16, r^2= 8.2D-01 32549 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32550 ----- ------------ --------------- ----- ------------ --------------- 32551 4 0.680617 1 Kr s 3 0.483533 1 Kr s 32552 5 -0.449464 1 Kr s 2 0.175272 1 Kr s 32553 32554 Vector 16 Occ=2.000000D+00 E=-3.320892D-01 32555 MO Center= 3.2D-15, 2.6D-15, -3.0D-15, r^2= 1.3D+00 32556 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32557 ----- ------------ --------------- ----- ------------ --------------- 32558 12 0.853856 1 Kr px 9 0.399795 1 Kr px 32559 15 0.265385 1 Kr px 13 -0.204232 1 Kr py 32560 32561 Vector 17 Occ=2.000000D+00 E=-3.320892D-01 32562 MO Center= -1.3D-15, -4.8D-16, 5.9D-16, r^2= 1.3D+00 32563 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32564 ----- ------------ --------------- ----- ------------ --------------- 32565 14 0.840711 1 Kr pz 11 0.393640 1 Kr pz 32566 17 0.261299 1 Kr pz 13 -0.235482 1 Kr py 32567 32568 Vector 18 Occ=2.000000D+00 E=-3.320892D-01 32569 MO Center= -1.8D-15, -1.3D-16, 6.3D-17, r^2= 1.3D+00 32570 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32571 ----- ------------ --------------- ----- ------------ --------------- 32572 13 0.822204 1 Kr py 10 0.384975 1 Kr py 32573 16 0.255547 1 Kr py 14 0.252954 1 Kr pz 32574 12 0.182144 1 Kr px 32575 32576 Vector 19 Occ=0.000000D+00 E= 2.664695D-01 32577 MO Center= 1.4D-14, -2.4D-15, 9.2D-16, r^2= 3.6D+00 32578 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32579 ----- ------------ --------------- ----- ------------ --------------- 32580 15 1.256276 1 Kr px 12 -1.096263 1 Kr px 32581 9 -0.361799 1 Kr px 16 -0.183530 1 Kr py 32582 13 0.160154 1 Kr py 32583 32584 Vector 20 Occ=0.000000D+00 E= 2.664695D-01 32585 MO Center= -5.0D-15, -2.1D-14, -1.8D-15, r^2= 3.6D+00 32586 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32587 ----- ------------ --------------- ----- ------------ --------------- 32588 16 1.252527 1 Kr py 13 -1.092992 1 Kr py 32589 10 -0.360719 1 Kr py 15 0.177976 1 Kr px 32590 12 -0.155307 1 Kr px 32591 32592 Vector 21 Occ=0.000000D+00 E= 2.664695D-01 32593 MO Center= 3.3D-15, 3.4D-15, -3.8D-14, r^2= 3.6D+00 32594 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32595 ----- ------------ --------------- ----- ------------ --------------- 32596 17 1.264007 1 Kr pz 14 -1.103010 1 Kr pz 32597 11 -0.364025 1 Kr pz 32598 32599 Vector 22 Occ=0.000000D+00 E= 2.736312D-01 32600 MO Center= -1.4D-14, 2.0D-14, 4.0D-14, r^2= 2.7D+00 32601 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32602 ----- ------------ --------------- ----- ------------ --------------- 32603 5 3.513053 1 Kr s 4 1.904549 1 Kr s 32604 24 -0.690936 1 Kr dxx 27 -0.690936 1 Kr dyy 32605 29 -0.690936 1 Kr dzz 3 -0.303674 1 Kr s 32606 2 0.194228 1 Kr s 32607 32608 Vector 23 Occ=0.000000D+00 E= 4.690298D-01 32609 MO Center= -3.7D-15, -1.6D-15, 6.6D-16, r^2= 1.2D+00 32610 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32611 ----- ------------ --------------- ----- ------------ --------------- 32612 24 0.893205 1 Kr dxx 27 -0.812924 1 Kr dyy 32613 25 -0.294752 1 Kr dxy 26 -0.285271 1 Kr dxz 32614 18 -0.200876 1 Kr dxx 21 0.182822 1 Kr dyy 32615 32616 Vector 24 Occ=0.000000D+00 E= 4.690298D-01 32617 MO Center= -1.4D-17, 2.1D-16, -2.3D-16, r^2= 1.2D+00 32618 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32619 ----- ------------ --------------- ----- ------------ --------------- 32620 28 1.749807 1 Kr dyz 22 -0.393521 1 Kr dyz 32621 25 0.166003 1 Kr dxy 32622 32623 Vector 25 Occ=0.000000D+00 E= 4.690298D-01 32624 MO Center= 1.6D-15, 1.2D-15, -6.1D-16, r^2= 1.2D+00 32625 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32626 ----- ------------ --------------- ----- ------------ --------------- 32627 26 0.997458 1 Kr dxz 29 -0.793334 1 Kr dzz 32628 24 0.466821 1 Kr dxx 25 0.450082 1 Kr dxy 32629 27 0.326513 1 Kr dyy 20 -0.224322 1 Kr dxz 32630 23 0.178416 1 Kr dzz 32631 32632 Vector 26 Occ=0.000000D+00 E= 4.690298D-01 32633 MO Center= 6.8D-16, -4.6D-16, 1.1D-15, r^2= 1.2D+00 32634 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32635 ----- ------------ --------------- ----- ------------ --------------- 32636 26 1.143084 1 Kr dxz 25 0.651820 1 Kr dxy 32637 29 0.632345 1 Kr dzz 27 -0.518246 1 Kr dyy 32638 20 -0.257072 1 Kr dxz 32639 32640 Vector 27 Occ=0.000000D+00 E= 4.690298D-01 32641 MO Center= 1.9D-15, -2.6D-15, 1.2D-15, r^2= 1.2D+00 32642 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32643 ----- ------------ --------------- ----- ------------ --------------- 32644 25 1.540680 1 Kr dxy 26 -0.844561 1 Kr dxz 32645 19 -0.346489 1 Kr dxy 20 0.189936 1 Kr dxz 32646 32647 Vector 28 Occ=0.000000D+00 E= 1.733893D+00 32648 MO Center= 2.5D-16, 2.6D-17, 9.3D-17, r^2= 1.7D+00 32649 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32650 ----- ------------ --------------- ----- ------------ --------------- 32651 5 4.059928 1 Kr s 24 -1.977751 1 Kr dxx 32652 27 -1.977751 1 Kr dyy 29 -1.977751 1 Kr dzz 32653 3 -0.949648 1 Kr s 4 -0.500215 1 Kr s 32654 2 -0.159608 1 Kr s 32655 32656 ----------------------- 32657 Performance information 32658 ----------------------- 32659 32660 Timer overhead = 3.00D-07 seconds/call 32661 32662 Nr. of calls CPU time (s) Wall time (s) GFlops 32663 --------------- ------------------- ------------------------------ ------------------- 32664Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 32665dft: 1-e 6 6 6 0.0 0.0 0.0 2.96E-4 2.99E-4 3.01E-4 5.02E-5 0.0 0.0 0.0 32666dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 32667dft: xc 6 6 6 0.65 0.65 0.65 0.65 0.65 0.65 0.11 0.0 0.0 0.0 32668dft:xcrho 54 60 66 5.00E-2 5.20E-2 5.40E-2 4.81E-2 5.01E-2 5.27E-2 7.98E-4 0.0 0.0 0.0 32669dft:tabcd 54 60 66 6.60E-2 7.07E-2 7.70E-2 6.96E-2 7.06E-2 7.29E-2 1.10E-3 0.0 0.0 0.0 32670dft:ebf 54 60 66 3.70E-2 4.25E-2 4.80E-2 4.17E-2 4.41E-2 4.63E-2 7.01E-4 0.0 0.0 0.0 32671dft:excf 54 60 66 1.50E-2 1.65E-2 1.80E-2 1.68E-2 1.77E-2 1.88E-2 2.85E-4 0.0 0.0 0.0 32672dft:diag 7 7 7 0.0 0.0 0.0 9.59E-4 9.60E-4 9.61E-4 1.37E-4 0.0 0.0 0.0 32673dft:vcoul 6 6 6 0.0 0.0 0.0 4.70E-5 4.82E-5 5.01E-5 8.34E-6 0.0 0.0 0.0 32674dft:bld12 6 6 6 1.00E-3 1.00E-3 1.00E-3 7.63E-4 7.64E-4 7.66E-4 1.28E-4 0.0 0.0 0.0 32675dft:diis 6 6 6 1.00E-3 1.00E-3 1.00E-3 2.53E-3 2.53E-3 2.54E-3 4.23E-4 0.0 0.0 0.0 32676dft:fockb 6 6 6 0.65 0.65 0.65 0.65 0.65 0.65 0.11 0.0 0.0 0.0 32677dft:dgemm 49 49 49 2.00E-3 2.75E-3 3.00E-3 1.92E-3 1.98E-3 2.00E-3 4.08E-5 0.0 0.0 0.0 32678dft:scfen 1 1 1 1.00E-3 2.25E-3 4.00E-3 4.46E-3 4.46E-3 4.47E-3 4.47E-3 0.0 0.0 0.0 32679dft:scf 1 1 1 0.78 0.79 0.79 0.79 0.79 0.79 0.79 0.0 0.0 0.0 32680dft:total 1 1 1 0.80 0.81 0.81 0.82 0.82 0.82 0.82 0.0 0.0 0.0 32681 32682 The average no. of pstat calls per process was 3.36D+02 32683 with a timing overhead of 1.01D-04s 32684 32685 32686 Task times cpu: 0.8s wall: 0.8s 32687 32688 32689 NWChem Input Module 32690 ------------------- 32691 32692 32693 32694 NWChem DFT Module 32695 ----------------- 32696 32697 32698 32699 32700 Summary of "ao basis" -> "ao basis" (cartesian) 32701 ------------------------------------------------------------------------------ 32702 Tag Description Shells Functions and Types 32703 ---------------- ------------------------------ ------ --------------------- 32704 Kr user specified 11 29 5s4p2d 32705 32706 32707 Caching 1-el integrals 32708 32709 General Information 32710 ------------------- 32711 SCF calculation type: DFT 32712 Wavefunction type: closed shell. 32713 No. of atoms : 1 32714 No. of electrons : 36 32715 Alpha electrons : 18 32716 Beta electrons : 18 32717 Charge : 0 32718 Spin multiplicity: 1 32719 Use of symmetry is: off; symmetry adaption is: off 32720 Maximum number of iterations: 30 32721 AO basis - number of functions: 29 32722 number of shells: 11 32723 Convergence on energy requested: 1.00D-06 32724 Convergence on density requested: 1.00D-05 32725 Convergence on gradient requested: 5.00D-04 32726 32727 XC Information 32728 -------------- 32729 Slater Exchange Functional 1.000 local 32730 VWN V Correlation Functional 1.000 local 32731 32732 Grid Information 32733 ---------------- 32734 Grid used for XC integration: medium 32735 Radial quadrature: Mura-Knowles 32736 Angular quadrature: Lebedev. 32737 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 32738 --- ---------- --------- --------- --------- 32739 Kr 1.15 112 5.0 590 32740 Grid pruning is: on 32741 Number of quadrature shells: 112 32742 Spatial weights used: Erf1 32743 32744 Convergence Information 32745 ----------------------- 32746 Convergence aids based upon iterative change in 32747 total energy or number of iterations. 32748 Levelshifting, if invoked, occurs when the 32749 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 32750 DIIS, if invoked, will attempt to extrapolate 32751 using up to (NFOCK): 10 stored Fock matrices. 32752 32753 Damping( 0%) Levelshifting(0.5) DIIS 32754 --------------- ------------------- --------------- 32755 dE on: start ASAP start 32756 dE off: 2 iters 30 iters 30 iters 32757 32758 32759 Screening Tolerance Information 32760 ------------------------------- 32761 Density screening/tol_rho: 1.00D-10 32762 AO Gaussian exp screening on grid/accAOfunc: 14 32763 CD Gaussian exp screening on grid/accCDfunc: 20 32764 XC Gaussian exp screening on grid/accXCfunc: 20 32765 Schwarz screening/accCoul: 1.00D-08 32766 32767 ================================== 32768 === Current Density Functional === 32769 ================================== 32770 32771 0.28000000 Hartree-Fock Exchange 32772 1.00000000 PW6B95 (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) 32773 32774 Superposition of Atomic Density Guess 32775 ------------------------------------- 32776 32777 Sum of atomic energies: -2751.43658543 32778 32779 Non-variational initial energy 32780 ------------------------------ 32781 32782 Total energy = -2751.436585 32783 1-e energy = -3827.731820 32784 2-e energy = 1076.295235 32785 HOMO = -0.525439 32786 LUMO = 0.441898 32787 32788 Time after variat. SCF: 68.3 32789 Time prior to 1st pass: 68.3 32790 32791 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 32792 Record size in doubles = 12289 No. of grid_pts per rec = 3070 32793 Max. records in memory = 7 Max. recs in file = 253312716 32794 32795 32796 Memory utilization after 1st SCF pass: 32797 Heap Space remaining (MW): 13.02 13016800 32798 Stack Space remaining (MW): 13.11 13106953 32799 32800 convergence iter energy DeltaE RMS-Dens Diis-err time 32801 ---------------- ----- ----------------- --------- --------- --------- ------ 32802 d= 0,ls=0.0,diis 1 -2754.4222557337 -2.75D+03 7.17D-03 2.55D-01 68.4 32803 d= 0,ls=0.0,diis 2 -2754.4250586058 -2.80D-03 2.45D-03 7.91D-04 68.6 32804 d= 0,ls=0.0,diis 3 -2754.4251637534 -1.05D-04 8.26D-04 3.60D-04 68.7 32805 d= 0,ls=0.0,diis 4 -2754.4252135689 -4.98D-05 3.35D-05 4.62D-07 68.9 32806 d= 0,ls=0.0,diis 5 -2754.4252136422 -7.33D-08 1.34D-06 8.89D-10 69.0 32807 32808 32809 Total DFT energy = -2754.425213642166 32810 One electron energy = -3828.184371742155 32811 Coulomb energy = 1170.345928539547 32812 Exchange-Corr. energy = -96.586770439558 32813 Nuclear repulsion energy = 0.000000000000 32814 32815 Numeric. integr. density = 35.999999987572 32816 32817 Total iterative time = 0.7s 32818 32819 32820 32821 DFT Final Molecular Orbital Analysis 32822 ------------------------------------ 32823 32824 Vector 8 Occ=2.000000D+00 E=-7.492051D+00 32825 MO Center= 2.8D-16, -1.6D-17, -2.4D-17, r^2= 9.7D-02 32826 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32827 ----- ------------ --------------- ----- ------------ --------------- 32828 9 0.696485 1 Kr px 10 -0.693587 1 Kr py 32829 11 -0.474186 1 Kr pz 6 -0.287120 1 Kr px 32830 7 0.285926 1 Kr py 8 0.195479 1 Kr pz 32831 32832 Vector 9 Occ=2.000000D+00 E=-7.492051D+00 32833 MO Center= 2.4D-16, 1.6D-16, 7.9D-17, r^2= 9.7D-02 32834 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32835 ----- ------------ --------------- ----- ------------ --------------- 32836 9 0.821235 1 Kr px 11 0.574493 1 Kr pz 32837 10 0.431900 1 Kr py 6 -0.338547 1 Kr px 32838 8 -0.236830 1 Kr pz 7 -0.178047 1 Kr py 32839 32840 Vector 10 Occ=2.000000D+00 E=-3.319021D+00 32841 MO Center= 2.1D-17, -3.1D-17, -1.3D-16, r^2= 1.1D-01 32842 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32843 ----- ------------ --------------- ----- ------------ --------------- 32844 23 0.931445 1 Kr dzz 18 -0.577518 1 Kr dxx 32845 20 -0.554967 1 Kr dxz 21 -0.353927 1 Kr dyy 32846 32847 Vector 11 Occ=2.000000D+00 E=-3.319021D+00 32848 MO Center= 4.7D-17, 4.3D-18, -5.6D-17, r^2= 1.1D-01 32849 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32850 ----- ------------ --------------- ----- ------------ --------------- 32851 20 1.536512 1 Kr dxz 18 -0.364369 1 Kr dxx 32852 22 -0.300626 1 Kr dyz 19 -0.279728 1 Kr dxy 32853 23 0.278667 1 Kr dzz 32854 32855 Vector 12 Occ=2.000000D+00 E=-3.319021D+00 32856 MO Center= -2.7D-17, -1.2D-16, 1.9D-17, r^2= 1.1D-01 32857 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32858 ----- ------------ --------------- ----- ------------ --------------- 32859 22 1.486396 1 Kr dyz 20 0.446189 1 Kr dxz 32860 21 -0.416586 1 Kr dyy 18 0.299635 1 Kr dxx 32861 32862 Vector 13 Occ=2.000000D+00 E=-3.319021D+00 32863 MO Center= -7.5D-17, -7.0D-17, 2.1D-18, r^2= 1.1D-01 32864 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32865 ----- ------------ --------------- ----- ------------ --------------- 32866 21 0.812517 1 Kr dyy 22 0.813713 1 Kr dyz 32867 18 -0.641015 1 Kr dxx 19 -0.235012 1 Kr dxy 32868 20 -0.216030 1 Kr dxz 23 -0.171501 1 Kr dzz 32869 32870 Vector 14 Occ=2.000000D+00 E=-3.319021D+00 32871 MO Center= -1.6D-16, -1.7D-16, -2.0D-17, r^2= 1.1D-01 32872 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32873 ----- ------------ --------------- ----- ------------ --------------- 32874 19 1.681530 1 Kr dxy 20 0.224523 1 Kr dxz 32875 32876 Vector 15 Occ=2.000000D+00 E=-9.154509D-01 32877 MO Center= 1.1D-15, 3.5D-15, 1.3D-15, r^2= 8.2D-01 32878 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32879 ----- ------------ --------------- ----- ------------ --------------- 32880 4 0.674447 1 Kr s 3 0.478188 1 Kr s 32881 5 -0.443816 1 Kr s 2 0.172499 1 Kr s 32882 32883 Vector 16 Occ=2.000000D+00 E=-3.984819D-01 32884 MO Center= 8.4D-16, 1.4D-15, -4.9D-17, r^2= 1.2D+00 32885 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32886 ----- ------------ --------------- ----- ------------ --------------- 32887 12 0.863854 1 Kr px 9 0.401137 1 Kr px 32888 15 0.257728 1 Kr px 32889 32890 Vector 17 Occ=2.000000D+00 E=-3.984819D-01 32891 MO Center= 3.5D-16, -2.0D-15, -4.6D-16, r^2= 1.2D+00 32892 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32893 ----- ------------ --------------- ----- ------------ --------------- 32894 13 0.837522 1 Kr py 10 0.388909 1 Kr py 32895 14 0.276966 1 Kr pz 16 0.249871 1 Kr py 32896 32897 Vector 18 Occ=2.000000D+00 E=-3.984819D-01 32898 MO Center= 3.3D-15, 2.2D-16, 5.8D-15, r^2= 1.2D+00 32899 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32900 ----- ------------ --------------- ----- ------------ --------------- 32901 14 0.830407 1 Kr pz 11 0.385605 1 Kr pz 32902 13 -0.255073 1 Kr py 17 0.247749 1 Kr pz 32903 12 -0.178630 1 Kr px 32904 32905 Vector 19 Occ=0.000000D+00 E= 3.055927D-01 32906 MO Center= -4.0D-14, 1.0D-14, -1.5D-15, r^2= 3.6D+00 32907 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32908 ----- ------------ --------------- ----- ------------ --------------- 32909 15 1.229947 1 Kr px 12 -1.065893 1 Kr px 32910 9 -0.349316 1 Kr px 16 -0.323186 1 Kr py 32911 13 0.280078 1 Kr py 32912 32913 Vector 20 Occ=0.000000D+00 E= 3.055927D-01 32914 MO Center= 5.8D-14, 2.1D-13, -2.3D-14, r^2= 3.6D+00 32915 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32916 ----- ------------ --------------- ----- ------------ --------------- 32917 16 1.222868 1 Kr py 13 -1.059758 1 Kr py 32918 10 -0.347306 1 Kr py 15 0.326315 1 Kr px 32919 12 -0.282790 1 Kr px 32920 32921 Vector 21 Occ=0.000000D+00 E= 3.055927D-01 32922 MO Center= -1.2D-15, 1.0D-14, 9.0D-14, r^2= 3.6D+00 32923 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32924 ----- ------------ --------------- ----- ------------ --------------- 32925 17 1.264806 1 Kr pz 14 -1.096102 1 Kr pz 32926 11 -0.359216 1 Kr pz 32927 32928 Vector 22 Occ=0.000000D+00 E= 3.129622D-01 32929 MO Center= -1.7D-14, -2.3D-13, -6.6D-14, r^2= 2.8D+00 32930 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32931 ----- ------------ --------------- ----- ------------ --------------- 32932 5 3.541658 1 Kr s 4 1.902360 1 Kr s 32933 24 -0.705405 1 Kr dxx 27 -0.705405 1 Kr dyy 32934 29 -0.705405 1 Kr dzz 3 -0.310906 1 Kr s 32935 2 0.192583 1 Kr s 32936 32937 Vector 23 Occ=0.000000D+00 E= 5.171931D-01 32938 MO Center= -1.1D-15, -5.2D-16, 1.1D-16, r^2= 1.2D+00 32939 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32940 ----- ------------ --------------- ----- ------------ --------------- 32941 26 -1.258888 1 Kr dxz 25 1.203760 1 Kr dxy 32942 20 0.279371 1 Kr dxz 19 -0.267137 1 Kr dxy 32943 32944 Vector 24 Occ=0.000000D+00 E= 5.171931D-01 32945 MO Center= -3.0D-15, 2.2D-15, -1.4D-15, r^2= 1.2D+00 32946 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32947 ----- ------------ --------------- ----- ------------ --------------- 32948 24 0.951364 1 Kr dxx 27 -0.785556 1 Kr dyy 32949 18 -0.211125 1 Kr dxx 21 0.174329 1 Kr dyy 32950 29 -0.165808 1 Kr dzz 32951 32952 Vector 25 Occ=0.000000D+00 E= 5.171931D-01 32953 MO Center= -1.2D-15, -3.0D-15, -3.8D-15, r^2= 1.2D+00 32954 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32955 ----- ------------ --------------- ----- ------------ --------------- 32956 29 0.935675 1 Kr dzz 27 -0.591569 1 Kr dyy 32957 28 0.594338 1 Kr dyz 24 -0.344107 1 Kr dxx 32958 23 -0.207644 1 Kr dzz 26 0.203297 1 Kr dxz 32959 25 -0.183993 1 Kr dxy 32960 32961 Vector 26 Occ=0.000000D+00 E= 5.171931D-01 32962 MO Center= -2.9D-16, -8.6D-16, -4.3D-16, r^2= 1.2D+00 32963 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32964 ----- ------------ --------------- ----- ------------ --------------- 32965 28 1.596846 1 Kr dyz 26 0.358701 1 Kr dxz 32966 22 -0.354370 1 Kr dyz 29 -0.331527 1 Kr dzz 32967 25 0.290274 1 Kr dxy 27 0.242492 1 Kr dyy 32968 32969 Vector 27 Occ=0.000000D+00 E= 5.171931D-01 32970 MO Center= -1.3D-16, -4.5D-16, -7.1D-16, r^2= 1.2D+00 32971 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32972 ----- ------------ --------------- ----- ------------ --------------- 32973 25 1.244489 1 Kr dxy 26 1.162950 1 Kr dxz 32974 28 -0.427846 1 Kr dyz 19 -0.276175 1 Kr dxy 32975 20 -0.258080 1 Kr dxz 32976 32977 Vector 28 Occ=0.000000D+00 E= 1.812333D+00 32978 MO Center= 5.9D-17, 1.2D-16, 6.7D-17, r^2= 1.7D+00 32979 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32980 ----- ------------ --------------- ----- ------------ --------------- 32981 5 4.035762 1 Kr s 24 -1.972725 1 Kr dxx 32982 27 -1.972725 1 Kr dyy 29 -1.972725 1 Kr dzz 32983 3 -0.946006 1 Kr s 4 -0.516626 1 Kr s 32984 2 -0.160217 1 Kr s 32985 32986 ----------------------- 32987 Performance information 32988 ----------------------- 32989 32990 Timer overhead = 4.00D-07 seconds/call 32991 32992 Nr. of calls CPU time (s) Wall time (s) GFlops 32993 --------------- ------------------- ------------------------------ ------------------- 32994Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 32995dft: 1-e 5 5 5 0.0 0.0 0.0 2.44E-4 2.46E-4 2.48E-4 4.96E-5 0.0 0.0 0.0 32996dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 32997dft: xc 5 5 5 0.70 0.70 0.70 0.70 0.70 0.70 0.14 0.0 0.0 0.0 32998dft:xcrho 40 50 55 9.30E-2 9.67E-2 0.10 9.31E-2 9.58E-2 9.85E-2 1.79E-3 0.0 0.0 0.0 32999dft:tabcd 40 50 55 5.80E-2 6.05E-2 6.30E-2 6.06E-2 6.14E-2 6.31E-2 1.15E-3 0.0 0.0 0.0 33000dft:ebf 40 50 55 3.60E-2 3.77E-2 4.00E-2 3.45E-2 3.67E-2 3.88E-2 7.05E-4 0.0 0.0 0.0 33001dft:excf 40 50 55 3.00E-2 3.20E-2 3.50E-2 3.05E-2 3.22E-2 3.39E-2 6.16E-4 0.0 0.0 0.0 33002dft:diag 6 6 6 9.99E-4 1.00E-3 1.00E-3 8.22E-4 8.23E-4 8.23E-4 1.37E-4 0.0 0.0 0.0 33003dft:vcoul 5 5 5 0.0 0.0 0.0 3.86E-5 4.03E-5 4.15E-5 8.30E-6 0.0 0.0 0.0 33004dft:bld12 5 5 5 0.0 0.0 0.0 6.32E-4 6.33E-4 6.34E-4 1.27E-4 0.0 0.0 0.0 33005dft:diis 5 5 5 0.0 0.0 0.0 2.11E-3 2.11E-3 2.11E-3 4.22E-4 0.0 0.0 0.0 33006dft:fockb 5 5 5 0.70 0.70 0.70 0.70 0.70 0.70 0.14 0.0 0.0 0.0 33007dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 1.60E-3 1.64E-3 1.66E-3 4.06E-5 0.0 0.0 0.0 33008dft:scfen 1 1 1 9.99E-4 2.00E-3 4.00E-3 4.44E-3 4.44E-3 4.44E-3 4.44E-3 0.0 0.0 0.0 33009dft:scf 1 1 1 0.83 0.84 0.84 0.84 0.84 0.84 0.84 0.0 0.0 0.0 33010dft:total 1 1 1 0.86 0.86 0.86 0.87 0.87 0.87 0.87 0.0 0.0 0.0 33011 33012 The average no. of pstat calls per process was 2.81D+02 33013 with a timing overhead of 1.12D-04s 33014 33015 33016 Task times cpu: 0.9s wall: 0.9s 33017 33018 33019 NWChem Input Module 33020 ------------------- 33021 33022 33023 33024 NWChem DFT Module 33025 ----------------- 33026 33027 33028 33029 33030 Summary of "ao basis" -> "ao basis" (cartesian) 33031 ------------------------------------------------------------------------------ 33032 Tag Description Shells Functions and Types 33033 ---------------- ------------------------------ ------ --------------------- 33034 Kr user specified 11 29 5s4p2d 33035 33036 33037 Caching 1-el integrals 33038 33039 General Information 33040 ------------------- 33041 SCF calculation type: DFT 33042 Wavefunction type: closed shell. 33043 No. of atoms : 1 33044 No. of electrons : 36 33045 Alpha electrons : 18 33046 Beta electrons : 18 33047 Charge : 0 33048 Spin multiplicity: 1 33049 Use of symmetry is: off; symmetry adaption is: off 33050 Maximum number of iterations: 30 33051 AO basis - number of functions: 29 33052 number of shells: 11 33053 Convergence on energy requested: 1.00D-06 33054 Convergence on density requested: 1.00D-05 33055 Convergence on gradient requested: 5.00D-04 33056 33057 XC Information 33058 -------------- 33059 Slater Exchange Functional 1.000 local 33060 VWN V Correlation Functional 1.000 local 33061 33062 Grid Information 33063 ---------------- 33064 Grid used for XC integration: medium 33065 Radial quadrature: Mura-Knowles 33066 Angular quadrature: Lebedev. 33067 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 33068 --- ---------- --------- --------- --------- 33069 Kr 1.15 112 5.0 590 33070 Grid pruning is: on 33071 Number of quadrature shells: 112 33072 Spatial weights used: Erf1 33073 33074 Convergence Information 33075 ----------------------- 33076 Convergence aids based upon iterative change in 33077 total energy or number of iterations. 33078 Levelshifting, if invoked, occurs when the 33079 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 33080 DIIS, if invoked, will attempt to extrapolate 33081 using up to (NFOCK): 10 stored Fock matrices. 33082 33083 Damping( 0%) Levelshifting(0.5) DIIS 33084 --------------- ------------------- --------------- 33085 dE on: start ASAP start 33086 dE off: 2 iters 30 iters 30 iters 33087 33088 33089 Screening Tolerance Information 33090 ------------------------------- 33091 Density screening/tol_rho: 1.00D-10 33092 AO Gaussian exp screening on grid/accAOfunc: 14 33093 CD Gaussian exp screening on grid/accCDfunc: 20 33094 XC Gaussian exp screening on grid/accXCfunc: 20 33095 Schwarz screening/accCoul: 1.00D-08 33096 33097 ================================== 33098 === Current Density Functional === 33099 ================================== 33100 33101 0.46000000 Hartree-Fock Exchange 33102 1.00000000 PWB6K (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) 33103 33104 Superposition of Atomic Density Guess 33105 ------------------------------------- 33106 33107 Sum of atomic energies: -2751.43658543 33108 33109 Non-variational initial energy 33110 ------------------------------ 33111 33112 Total energy = -2751.436585 33113 1-e energy = -3827.731820 33114 2-e energy = 1076.295235 33115 HOMO = -0.525439 33116 LUMO = 0.441898 33117 33118 Time after variat. SCF: 69.2 33119 Time prior to 1st pass: 69.2 33120 33121 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 33122 Record size in doubles = 12289 No. of grid_pts per rec = 3070 33123 Max. records in memory = 7 Max. recs in file = 253312716 33124 33125 33126 Memory utilization after 1st SCF pass: 33127 Heap Space remaining (MW): 13.02 13016800 33128 Stack Space remaining (MW): 13.11 13106953 33129 33130 convergence iter energy DeltaE RMS-Dens Diis-err time 33131 ---------------- ----- ----------------- --------- --------- --------- ------ 33132 d= 0,ls=0.0,diis 1 -2754.1317609575 -2.75D+03 5.83D-03 1.40D-01 69.3 33133 d= 0,ls=0.0,diis 2 -2754.1334874794 -1.73D-03 1.79D-03 5.83D-04 69.5 33134 d= 0,ls=0.0,diis 3 -2754.1335667378 -7.93D-05 5.27D-04 1.70D-04 69.6 33135 d= 0,ls=0.0,diis 4 -2754.1335876664 -2.09D-05 2.23D-05 2.49D-07 69.7 33136 d= 0,ls=0.0,diis 5 -2754.1335876993 -3.29D-08 1.52D-06 4.82D-10 69.9 33137 33138 33139 Total DFT energy = -2754.133587699304 33140 One electron energy = -3828.337363451256 33141 Coulomb energy = 1170.510792416198 33142 Exchange-Corr. energy = -96.307016664246 33143 Nuclear repulsion energy = 0.000000000000 33144 33145 Numeric. integr. density = 35.999999987682 33146 33147 Total iterative time = 0.7s 33148 33149 33150 33151 DFT Final Molecular Orbital Analysis 33152 ------------------------------------ 33153 33154 Vector 8 Occ=2.000000D+00 E=-7.721398D+00 33155 MO Center= 7.9D-17, 1.7D-17, 9.1D-17, r^2= 9.7D-02 33156 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33157 ----- ------------ --------------- ----- ------------ --------------- 33158 11 0.820902 1 Kr pz 10 0.601331 1 Kr py 33159 9 0.396044 1 Kr px 8 -0.338551 1 Kr pz 33160 7 -0.247997 1 Kr py 6 -0.163334 1 Kr px 33161 33162 Vector 9 Occ=2.000000D+00 E=-7.721398D+00 33163 MO Center= 1.4D-17, -9.2D-17, 1.8D-16, r^2= 9.7D-02 33164 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33165 ----- ------------ --------------- ----- ------------ --------------- 33166 11 -0.719936 1 Kr pz 10 0.695408 1 Kr py 33167 9 0.436383 1 Kr px 8 0.296911 1 Kr pz 33168 7 -0.286795 1 Kr py 6 -0.179970 1 Kr px 33169 33170 Vector 10 Occ=2.000000D+00 E=-3.461568D+00 33171 MO Center= -6.4D-17, 3.1D-17, -4.7D-17, r^2= 1.1D-01 33172 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33173 ----- ------------ --------------- ----- ------------ --------------- 33174 23 0.953522 1 Kr dzz 18 -0.693247 1 Kr dxx 33175 21 -0.260274 1 Kr dyy 22 -0.175930 1 Kr dyz 33176 33177 Vector 11 Occ=2.000000D+00 E=-3.461568D+00 33178 MO Center= 3.5D-17, -2.3D-18, -9.6D-17, r^2= 1.1D-01 33179 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33180 ----- ------------ --------------- ----- ------------ --------------- 33181 20 1.168843 1 Kr dxz 22 0.936762 1 Kr dyz 33182 19 -0.486175 1 Kr dxy 18 -0.354608 1 Kr dxx 33183 21 0.342665 1 Kr dyy 33184 33185 Vector 12 Occ=2.000000D+00 E=-3.461568D+00 33186 MO Center= -7.2D-17, 2.7D-17, 1.6D-17, r^2= 1.1D-01 33187 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33188 ----- ------------ --------------- ----- ------------ --------------- 33189 19 1.532967 1 Kr dxy 20 0.765496 1 Kr dxz 33190 22 -0.170509 1 Kr dyz 33191 33192 Vector 13 Occ=2.000000D+00 E=-3.461568D+00 33193 MO Center= 9.0D-18, -5.1D-17, 7.6D-18, r^2= 1.1D-01 33194 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33195 ----- ------------ --------------- ----- ------------ --------------- 33196 20 0.959243 1 Kr dxz 22 -0.676869 1 Kr dyz 33197 21 -0.632866 1 Kr dyy 19 -0.552106 1 Kr dxy 33198 18 0.459628 1 Kr dxx 23 0.173238 1 Kr dzz 33199 33200 Vector 14 Occ=2.000000D+00 E=-3.461568D+00 33201 MO Center= -2.7D-17, -3.4D-18, 3.3D-17, r^2= 1.1D-01 33202 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33203 ----- ------------ --------------- ----- ------------ --------------- 33204 22 1.253395 1 Kr dyz 21 -0.634980 1 Kr dyy 33205 18 0.413503 1 Kr dxx 19 0.274728 1 Kr dxy 33206 20 -0.271571 1 Kr dxz 23 0.221478 1 Kr dzz 33207 33208 Vector 15 Occ=2.000000D+00 E=-9.830573D-01 33209 MO Center= 1.2D-15, 2.6D-16, -1.2D-17, r^2= 8.3D-01 33210 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33211 ----- ------------ --------------- ----- ------------ --------------- 33212 4 0.667829 1 Kr s 3 0.476024 1 Kr s 33213 5 -0.441701 1 Kr s 2 0.170625 1 Kr s 33214 33215 Vector 16 Occ=2.000000D+00 E=-4.375304D-01 33216 MO Center= 1.7D-15, -7.4D-16, -1.0D-15, r^2= 1.2D+00 33217 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33218 ----- ------------ --------------- ----- ------------ --------------- 33219 14 0.750147 1 Kr pz 13 0.392766 1 Kr py 33220 11 0.347400 1 Kr pz 12 -0.267168 1 Kr px 33221 17 0.222544 1 Kr pz 10 0.181894 1 Kr py 33222 33223 Vector 17 Occ=2.000000D+00 E=-4.375304D-01 33224 MO Center= -1.2D-16, 2.5D-16, -8.4D-16, r^2= 1.2D+00 33225 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33226 ----- ------------ --------------- ----- ------------ --------------- 33227 13 0.734254 1 Kr py 14 -0.456457 1 Kr pz 33228 10 0.340040 1 Kr py 16 0.217830 1 Kr py 33229 11 -0.211390 1 Kr pz 12 -0.202194 1 Kr px 33230 33231 Vector 18 Occ=2.000000D+00 E=-4.375304D-01 33232 MO Center= -3.0D-17, -1.7D-16, 3.6D-15, r^2= 1.2D+00 33233 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33234 ----- ------------ --------------- ----- ------------ --------------- 33235 12 0.822255 1 Kr px 9 0.380794 1 Kr px 33236 13 0.308173 1 Kr py 15 0.243937 1 Kr px 33237 33238 Vector 19 Occ=0.000000D+00 E= 3.338352D-01 33239 MO Center= 2.1D-15, 2.7D-14, 4.5D-15, r^2= 3.6D+00 33240 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33241 ----- ------------ --------------- ----- ------------ --------------- 33242 16 1.257511 1 Kr py 13 -1.088750 1 Kr py 33243 10 -0.355964 1 Kr py 17 0.182086 1 Kr pz 33244 14 -0.157649 1 Kr pz 33245 33246 Vector 20 Occ=0.000000D+00 E= 3.338352D-01 33247 MO Center= -6.4D-15, 1.1D-14, -7.2D-14, r^2= 3.6D+00 33248 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33249 ----- ------------ --------------- ----- ------------ --------------- 33250 17 1.253491 1 Kr pz 14 -1.085270 1 Kr pz 33251 11 -0.354826 1 Kr pz 16 -0.188307 1 Kr py 33252 13 0.163036 1 Kr py 33253 33254 Vector 21 Occ=0.000000D+00 E= 3.338352D-01 33255 MO Center= 2.6D-14, -1.6D-15, -3.1D-15, r^2= 3.6D+00 33256 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33257 ----- ------------ --------------- ----- ------------ --------------- 33258 15 1.265383 1 Kr px 12 -1.095566 1 Kr px 33259 9 -0.358192 1 Kr px 33260 33261 Vector 22 Occ=0.000000D+00 E= 3.431265D-01 33262 MO Center= -2.2D-14, -3.7D-14, 7.0D-14, r^2= 2.8D+00 33263 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33264 ----- ------------ --------------- ----- ------------ --------------- 33265 5 3.569427 1 Kr s 4 1.899953 1 Kr s 33266 24 -0.719632 1 Kr dxx 27 -0.719632 1 Kr dyy 33267 29 -0.719632 1 Kr dzz 3 -0.315578 1 Kr s 33268 2 0.191244 1 Kr s 33269 33270 Vector 23 Occ=0.000000D+00 E= 5.564324D-01 33271 MO Center= -1.9D-16, -4.1D-17, -1.1D-16, r^2= 1.2D+00 33272 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33273 ----- ------------ --------------- ----- ------------ --------------- 33274 28 1.221088 1 Kr dyz 27 -0.556449 1 Kr dyy 33275 26 0.545718 1 Kr dxz 24 0.535903 1 Kr dxx 33276 25 -0.364649 1 Kr dxy 22 -0.269488 1 Kr dyz 33277 33278 Vector 24 Occ=0.000000D+00 E= 5.564324D-01 33279 MO Center= -6.1D-16, -4.1D-16, -3.0D-16, r^2= 1.2D+00 33280 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33281 ----- ------------ --------------- ----- ------------ --------------- 33282 25 1.287077 1 Kr dxy 28 0.916488 1 Kr dyz 33283 27 0.378826 1 Kr dyy 24 -0.355300 1 Kr dxx 33284 19 -0.284052 1 Kr dxy 26 0.281449 1 Kr dxz 33285 22 -0.202265 1 Kr dyz 33286 33287 Vector 25 Occ=0.000000D+00 E= 5.564324D-01 33288 MO Center= -2.0D-15, 7.4D-16, -1.9D-15, r^2= 1.2D+00 33289 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33290 ----- ------------ --------------- ----- ------------ --------------- 33291 26 1.648291 1 Kr dxz 28 -0.598840 1 Kr dyz 33292 20 -0.363770 1 Kr dxz 33293 33294 Vector 26 Occ=0.000000D+00 E= 5.564324D-01 33295 MO Center= -8.3D-16, 3.1D-16, 3.4D-16, r^2= 1.2D+00 33296 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33297 ----- ------------ --------------- ----- ------------ --------------- 33298 25 1.146951 1 Kr dxy 28 -0.653232 1 Kr dyz 33299 24 0.610579 1 Kr dxx 27 -0.553553 1 Kr dyy 33300 19 -0.253127 1 Kr dxy 33301 33302 Vector 27 Occ=0.000000D+00 E= 5.564324D-01 33303 MO Center= -3.0D-16, -1.4D-16, -3.3D-16, r^2= 1.2D+00 33304 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33305 ----- ------------ --------------- ----- ------------ --------------- 33306 29 1.015056 1 Kr dzz 27 -0.525976 1 Kr dyy 33307 24 -0.489081 1 Kr dxx 23 -0.224018 1 Kr dzz 33308 33309 Vector 28 Occ=0.000000D+00 E= 1.875074D+00 33310 MO Center= 2.6D-16, 2.6D-17, 1.7D-16, r^2= 1.7D+00 33311 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33312 ----- ------------ --------------- ----- ------------ --------------- 33313 5 4.012109 1 Kr s 24 -1.967937 1 Kr dxx 33314 27 -1.967937 1 Kr dyy 29 -1.967937 1 Kr dzz 33315 3 -0.941398 1 Kr s 4 -0.532647 1 Kr s 33316 2 -0.161670 1 Kr s 33317 33318 ----------------------- 33319 Performance information 33320 ----------------------- 33321 33322 Timer overhead = 3.00D-07 seconds/call 33323 33324 Nr. of calls CPU time (s) Wall time (s) GFlops 33325 --------------- ------------------- ------------------------------ ------------------- 33326Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 33327dft: 1-e 5 5 5 0.0 0.0 0.0 2.44E-4 2.45E-4 2.47E-4 4.94E-5 0.0 0.0 0.0 33328dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 33329dft: xc 5 5 5 0.70 0.70 0.70 0.70 0.70 0.70 0.14 0.0 0.0 0.0 33330dft:xcrho 45 50 55 9.00E-2 9.52E-2 0.10 9.33E-2 9.61E-2 9.92E-2 1.80E-3 0.0 0.0 0.0 33331dft:tabcd 45 50 55 5.90E-2 6.00E-2 6.20E-2 6.00E-2 6.10E-2 6.34E-2 1.15E-3 0.0 0.0 0.0 33332dft:ebf 45 50 55 3.60E-2 3.80E-2 4.00E-2 3.44E-2 3.67E-2 3.89E-2 7.07E-4 0.0 0.0 0.0 33333dft:excf 45 50 55 3.20E-2 3.30E-2 3.50E-2 3.06E-2 3.22E-2 3.39E-2 6.17E-4 0.0 0.0 0.0 33334dft:diag 6 6 6 0.0 7.50E-4 1.00E-3 8.22E-4 8.24E-4 8.26E-4 1.38E-4 0.0 0.0 0.0 33335dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.93E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 33336dft:bld12 5 5 5 0.0 0.0 0.0 6.32E-4 6.33E-4 6.35E-4 1.27E-4 0.0 0.0 0.0 33337dft:diis 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.11E-3 2.11E-3 2.12E-3 4.23E-4 0.0 0.0 0.0 33338dft:fockb 5 5 5 0.70 0.70 0.70 0.71 0.71 0.71 0.14 0.0 0.0 0.0 33339dft:dgemm 41 41 41 0.0 0.0 0.0 1.59E-3 1.64E-3 1.66E-3 4.04E-5 0.0 0.0 0.0 33340dft:scfen 1 1 1 2.00E-3 3.75E-3 5.00E-3 4.49E-3 4.50E-3 4.50E-3 4.50E-3 0.0 0.0 0.0 33341dft:scf 1 1 1 0.83 0.84 0.84 0.85 0.85 0.85 0.85 0.0 0.0 0.0 33342dft:total 1 1 1 0.85 0.86 0.86 0.87 0.87 0.87 0.87 0.0 0.0 0.0 33343 33344 The average no. of pstat calls per process was 2.81D+02 33345 with a timing overhead of 8.43D-05s 33346 33347 33348 Task times cpu: 0.9s wall: 0.9s 33349 33350 33351 NWChem Input Module 33352 ------------------- 33353 33354 33355 33356 NWChem DFT Module 33357 ----------------- 33358 33359 33360 33361 33362 Summary of "ao basis" -> "ao basis" (cartesian) 33363 ------------------------------------------------------------------------------ 33364 Tag Description Shells Functions and Types 33365 ---------------- ------------------------------ ------ --------------------- 33366 Kr user specified 11 29 5s4p2d 33367 33368 33369 Caching 1-el integrals 33370 33371 General Information 33372 ------------------- 33373 SCF calculation type: DFT 33374 Wavefunction type: closed shell. 33375 No. of atoms : 1 33376 No. of electrons : 36 33377 Alpha electrons : 18 33378 Beta electrons : 18 33379 Charge : 0 33380 Spin multiplicity: 1 33381 Use of symmetry is: off; symmetry adaption is: off 33382 Maximum number of iterations: 30 33383 AO basis - number of functions: 29 33384 number of shells: 11 33385 Convergence on energy requested: 1.00D-06 33386 Convergence on density requested: 1.00D-05 33387 Convergence on gradient requested: 5.00D-04 33388 33389 XC Information 33390 -------------- 33391 Slater Exchange Functional 1.000 local 33392 VWN V Correlation Functional 1.000 local 33393 33394 Grid Information 33395 ---------------- 33396 Grid used for XC integration: medium 33397 Radial quadrature: Mura-Knowles 33398 Angular quadrature: Lebedev. 33399 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 33400 --- ---------- --------- --------- --------- 33401 Kr 1.15 112 5.0 590 33402 Grid pruning is: on 33403 Number of quadrature shells: 112 33404 Spatial weights used: Erf1 33405 33406 Convergence Information 33407 ----------------------- 33408 Convergence aids based upon iterative change in 33409 total energy or number of iterations. 33410 Levelshifting, if invoked, occurs when the 33411 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 33412 DIIS, if invoked, will attempt to extrapolate 33413 using up to (NFOCK): 10 stored Fock matrices. 33414 33415 Damping( 0%) Levelshifting(0.5) DIIS 33416 --------------- ------------------- --------------- 33417 dE on: start ASAP start 33418 dE off: 2 iters 30 iters 30 iters 33419 33420 33421 Screening Tolerance Information 33422 ------------------------------- 33423 Density screening/tol_rho: 1.00D-10 33424 AO Gaussian exp screening on grid/accAOfunc: 14 33425 CD Gaussian exp screening on grid/accCDfunc: 20 33426 XC Gaussian exp screening on grid/accXCfunc: 20 33427 Schwarz screening/accCoul: 1.00D-08 33428 33429 ================================== 33430 === Current Density Functional === 33431 ================================== 33432 33433 0.61441290 Hartree-Fock Exchange 33434 1.00000000 DLDF (K Pernal, R Podeszwa, K Patkowski, K Szalewicz, Phys.Rev.Lett. 103, 263201 (2009) doi:10.1103/PhysRevLett.103.263201) 33435 33436 Superposition of Atomic Density Guess 33437 ------------------------------------- 33438 33439 Sum of atomic energies: -2751.43658543 33440 33441 Non-variational initial energy 33442 ------------------------------ 33443 33444 Total energy = -2751.436585 33445 1-e energy = -3827.731820 33446 2-e energy = 1076.295235 33447 HOMO = -0.525439 33448 LUMO = 0.441898 33449 33450 Time after variat. SCF: 70.0 33451 Time prior to 1st pass: 70.0 33452 33453 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 33454 Record size in doubles = 12289 No. of grid_pts per rec = 3070 33455 Max. records in memory = 7 Max. recs in file = 253312716 33456 33457 33458 Memory utilization after 1st SCF pass: 33459 Heap Space remaining (MW): 13.02 13016800 33460 Stack Space remaining (MW): 13.11 13106953 33461 33462 convergence iter energy DeltaE RMS-Dens Diis-err time 33463 ---------------- ----- ----------------- --------- --------- --------- ------ 33464 d= 0,ls=0.0,diis 1 -2755.5443055230 -2.76D+03 3.19D-03 4.31D-02 70.2 33465 d= 0,ls=0.0,diis 2 -2755.5449098049 -6.04D-04 7.03D-04 1.02D-04 70.3 33466 d= 0,ls=0.0,diis 3 -2755.5449264844 -1.67D-05 1.78D-04 2.07D-05 70.5 33467 d= 0,ls=0.0,diis 4 -2755.5449288013 -2.32D-06 2.16D-05 1.08D-07 70.6 33468 d= 0,ls=0.0,diis 5 -2755.5449288208 -1.96D-08 9.94D-07 2.31D-10 70.7 33469 33470 33471 Total DFT energy = -2755.544928820849 33472 One electron energy = -3828.048864380837 33473 Coulomb energy = 1170.218039009908 33474 Exchange-Corr. energy = -97.714103449920 33475 Nuclear repulsion energy = 0.000000000000 33476 33477 Numeric. integr. density = 35.999999986946 33478 33479 Total iterative time = 0.7s 33480 33481 33482 33483 DFT Final Molecular Orbital Analysis 33484 ------------------------------------ 33485 33486 Vector 8 Occ=2.000000D+00 E=-7.911793D+00 33487 MO Center= -4.3D-14, 3.8D-16, -5.4D-15, r^2= 9.7D-02 33488 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33489 ----- ------------ --------------- ----- ------------ --------------- 33490 9 0.818329 1 Kr px 10 -0.596524 1 Kr py 33491 11 -0.410514 1 Kr pz 6 -0.337413 1 Kr px 33492 7 0.245959 1 Kr py 8 0.169263 1 Kr pz 33493 33494 Vector 9 Occ=2.000000D+00 E=-7.911793D+00 33495 MO Center= -1.8D-14, -2.0D-14, -1.6D-14, r^2= 9.7D-02 33496 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33497 ----- ------------ --------------- ----- ------------ --------------- 33498 11 0.826339 1 Kr pz 10 -0.707750 1 Kr py 33499 8 -0.340716 1 Kr pz 7 0.291819 1 Kr py 33500 33501 Vector 10 Occ=2.000000D+00 E=-3.587925D+00 33502 MO Center= 1.6D-14, -1.7D-15, 2.1D-14, r^2= 1.1D-01 33503 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33504 ----- ------------ --------------- ----- ------------ --------------- 33505 23 0.913181 1 Kr dzz 18 -0.785275 1 Kr dxx 33506 22 -0.152214 1 Kr dyz 33507 33508 Vector 11 Occ=2.000000D+00 E=-3.587925D+00 33509 MO Center= 1.4D-14, 4.1D-16, 2.5D-14, r^2= 1.1D-01 33510 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33511 ----- ------------ --------------- ----- ------------ --------------- 33512 20 1.496936 1 Kr dxz 22 -0.692997 1 Kr dyz 33513 21 -0.261786 1 Kr dyy 18 0.233230 1 Kr dxx 33514 33515 Vector 12 Occ=2.000000D+00 E=-3.587925D+00 33516 MO Center= 3.3D-15, 2.2D-14, -1.2D-15, r^2= 1.1D-01 33517 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33518 ----- ------------ --------------- ----- ------------ --------------- 33519 21 0.942907 1 Kr dyy 18 -0.564076 1 Kr dxx 33520 20 0.510491 1 Kr dxz 23 -0.378831 1 Kr dzz 33521 33522 Vector 13 Occ=2.000000D+00 E=-3.587925D+00 33523 MO Center= 1.2D-14, 2.3D-14, 2.2D-14, r^2= 1.1D-01 33524 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33525 ----- ------------ --------------- ----- ------------ --------------- 33526 22 1.567388 1 Kr dyz 20 0.676151 1 Kr dxz 33527 33528 Vector 14 Occ=2.000000D+00 E=-3.587925D+00 33529 MO Center= 1.9D-14, 2.0D-14, -1.3D-15, r^2= 1.1D-01 33530 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33531 ----- ------------ --------------- ----- ------------ --------------- 33532 19 1.716781 1 Kr dxy 33533 33534 Vector 15 Occ=2.000000D+00 E=-1.040634D+00 33535 MO Center= -4.2D-14, -4.2D-14, -4.2D-14, r^2= 8.3D-01 33536 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33537 ----- ------------ --------------- ----- ------------ --------------- 33538 4 0.662699 1 Kr s 3 0.474200 1 Kr s 33539 5 -0.445059 1 Kr s 2 0.169200 1 Kr s 33540 33541 Vector 16 Occ=2.000000D+00 E=-4.742660D-01 33542 MO Center= -3.5D-13, -9.3D-14, -2.3D-13, r^2= 1.2D+00 33543 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33544 ----- ------------ --------------- ----- ------------ --------------- 33545 12 0.726211 1 Kr px 14 0.466167 1 Kr pz 33546 9 0.336052 1 Kr px 15 0.223473 1 Kr px 33547 11 0.215718 1 Kr pz 13 0.178223 1 Kr py 33548 33549 Vector 17 Occ=2.000000D+00 E=-4.742660D-01 33550 MO Center= 5.6D-14, -4.1D-14, -1.1D-13, r^2= 1.2D+00 33551 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33552 ----- ------------ --------------- ----- ------------ --------------- 33553 14 0.695562 1 Kr pz 12 -0.498221 1 Kr px 33554 11 0.321870 1 Kr pz 9 -0.230551 1 Kr px 33555 17 0.214042 1 Kr pz 13 0.210777 1 Kr py 33556 15 -0.153315 1 Kr px 33557 33558 Vector 18 Occ=2.000000D+00 E=-4.742660D-01 33559 MO Center= -5.9D-15, -1.6D-13, 3.7D-14, r^2= 1.2D+00 33560 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33561 ----- ------------ --------------- ----- ------------ --------------- 33562 13 0.836820 1 Kr py 10 0.387236 1 Kr py 33563 14 -0.274480 1 Kr pz 16 0.257510 1 Kr py 33564 33565 Vector 19 Occ=0.000000D+00 E= 3.343757D-01 33566 MO Center= 1.7D-11, 6.2D-12, -1.2D-11, r^2= 3.6D+00 33567 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33568 ----- ------------ --------------- ----- ------------ --------------- 33569 15 0.981547 1 Kr px 12 -0.855064 1 Kr px 33570 17 -0.720613 1 Kr pz 14 0.627755 1 Kr pz 33571 16 0.364869 1 Kr py 13 -0.317852 1 Kr py 33572 9 -0.279402 1 Kr px 11 0.205126 1 Kr pz 33573 33574 Vector 20 Occ=0.000000D+00 E= 3.343757D-01 33575 MO Center= 2.9D-11, -1.3D-11, 3.3D-11, r^2= 3.6D+00 33576 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33577 ----- ------------ --------------- ----- ------------ --------------- 33578 17 0.912486 1 Kr pz 15 0.805875 1 Kr px 33579 14 -0.794903 1 Kr pz 12 -0.702030 1 Kr px 33580 16 -0.365760 1 Kr py 13 0.318628 1 Kr py 33581 11 -0.259744 1 Kr pz 9 -0.229397 1 Kr px 33582 33583 Vector 21 Occ=0.000000D+00 E= 3.343757D-01 33584 MO Center= -2.4D-12, 5.1D-11, 2.2D-11, r^2= 3.6D+00 33585 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33586 ----- ------------ --------------- ----- ------------ --------------- 33587 16 1.161437 1 Kr py 13 -1.011774 1 Kr py 33588 17 0.513743 1 Kr pz 14 -0.447542 1 Kr pz 33589 10 -0.330609 1 Kr py 33590 33591 Vector 22 Occ=0.000000D+00 E= 3.414884D-01 33592 MO Center= -4.3D-11, -4.3D-11, -4.3D-11, r^2= 2.8D+00 33593 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33594 ----- ------------ --------------- ----- ------------ --------------- 33595 5 3.625810 1 Kr s 4 1.893527 1 Kr s 33596 24 -0.747936 1 Kr dxx 27 -0.747936 1 Kr dyy 33597 29 -0.747936 1 Kr dzz 3 -0.328241 1 Kr s 33598 2 0.188859 1 Kr s 33599 33600 Vector 23 Occ=0.000000D+00 E= 5.797552D-01 33601 MO Center= -1.8D-14, -6.8D-15, -2.9D-15, r^2= 1.2D+00 33602 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33603 ----- ------------ --------------- ----- ------------ --------------- 33604 25 1.075157 1 Kr dxy 24 0.753228 1 Kr dxx 33605 29 -0.524431 1 Kr dzz 28 0.392391 1 Kr dyz 33606 19 -0.235630 1 Kr dxy 27 -0.228798 1 Kr dyy 33607 18 -0.165076 1 Kr dxx 33608 33609 Vector 24 Occ=0.000000D+00 E= 5.797552D-01 33610 MO Center= -8.9D-15, -1.7D-14, -9.5D-15, r^2= 1.2D+00 33611 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33612 ----- ------------ --------------- ----- ------------ --------------- 33613 28 0.962048 1 Kr dyz 25 0.730546 1 Kr dxy 33614 27 0.672840 1 Kr dyy 24 -0.609718 1 Kr dxx 33615 22 -0.210841 1 Kr dyz 19 -0.160105 1 Kr dxy 33616 33617 Vector 25 Occ=0.000000D+00 E= 5.797552D-01 33618 MO Center= 3.7D-16, 1.9D-15, -3.2D-15, r^2= 1.2D+00 33619 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33620 ----- ------------ --------------- ----- ------------ --------------- 33621 25 0.994304 1 Kr dxy 29 0.709160 1 Kr dzz 33622 26 -0.648299 1 Kr dxz 28 -0.426248 1 Kr dyz 33623 27 -0.420230 1 Kr dyy 24 -0.288930 1 Kr dxx 33624 19 -0.217910 1 Kr dxy 23 -0.155418 1 Kr dzz 33625 33626 Vector 26 Occ=0.000000D+00 E= 5.797552D-01 33627 MO Center= -1.6D-14, -7.0D-15, -1.9D-14, r^2= 1.2D+00 33628 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33629 ----- ------------ --------------- ----- ------------ --------------- 33630 26 1.511908 1 Kr dxz 27 -0.395231 1 Kr dyy 33631 29 0.392465 1 Kr dzz 28 0.380096 1 Kr dyz 33632 20 -0.331347 1 Kr dxz 25 0.256426 1 Kr dxy 33633 33634 Vector 27 Occ=0.000000D+00 E= 5.797552D-01 33635 MO Center= 3.7D-15, -9.6D-15, -4.7D-15, r^2= 1.2D+00 33636 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33637 ----- ------------ --------------- ----- ------------ --------------- 33638 28 1.308019 1 Kr dyz 26 -0.626731 1 Kr dxz 33639 25 -0.610350 1 Kr dxy 27 -0.448329 1 Kr dyy 33640 29 0.320799 1 Kr dzz 22 -0.286663 1 Kr dyz 33641 33642 Vector 28 Occ=0.000000D+00 E= 1.902514D+00 33643 MO Center= -1.3D-13, -1.3D-13, -1.3D-13, r^2= 1.7D+00 33644 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33645 ----- ------------ --------------- ----- ------------ --------------- 33646 5 3.962157 1 Kr s 24 -1.958232 1 Kr dxx 33647 27 -1.958232 1 Kr dyy 29 -1.958232 1 Kr dzz 33648 3 -0.928886 1 Kr s 4 -0.562605 1 Kr s 33649 2 -0.164880 1 Kr s 33650 33651 ----------------------- 33652 Performance information 33653 ----------------------- 33654 33655 Timer overhead = 4.00D-07 seconds/call 33656 33657 Nr. of calls CPU time (s) Wall time (s) GFlops 33658 --------------- ------------------- ------------------------------ ------------------- 33659Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 33660dft: 1-e 5 5 5 0.0 0.0 0.0 2.49E-4 2.50E-4 2.51E-4 5.02E-5 0.0 0.0 0.0 33661dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 33662dft: xc 5 5 5 0.70 0.70 0.70 0.70 0.70 0.70 0.14 0.0 0.0 0.0 33663dft:xcrho 40 50 55 8.90E-2 9.55E-2 9.90E-2 9.27E-2 9.53E-2 9.77E-2 1.78E-3 0.0 0.0 0.0 33664dft:tabcd 40 50 55 5.70E-2 5.92E-2 6.20E-2 5.91E-2 6.10E-2 6.39E-2 1.16E-3 0.0 0.0 0.0 33665dft:ebf 40 50 55 3.30E-2 3.65E-2 3.90E-2 3.44E-2 3.65E-2 3.86E-2 7.03E-4 0.0 0.0 0.0 33666dft:excf 40 50 55 3.10E-2 3.20E-2 3.30E-2 3.01E-2 3.16E-2 3.28E-2 5.96E-4 0.0 0.0 0.0 33667dft:diag 6 6 6 0.0 0.0 0.0 8.09E-4 8.10E-4 8.10E-4 1.35E-4 0.0 0.0 0.0 33668dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.93E-5 4.12E-5 8.25E-6 0.0 0.0 0.0 33669dft:bld12 5 5 5 0.0 0.0 0.0 6.28E-4 6.30E-4 6.32E-4 1.26E-4 0.0 0.0 0.0 33670dft:diis 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.12E-3 2.12E-3 2.12E-3 4.24E-4 0.0 0.0 0.0 33671dft:fockb 5 5 5 0.70 0.70 0.70 0.70 0.70 0.70 0.14 0.0 0.0 0.0 33672dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 1.60E-3 1.64E-3 1.66E-3 4.05E-5 0.0 0.0 0.0 33673dft:scfen 1 1 1 2.00E-3 2.50E-3 3.00E-3 4.53E-3 4.53E-3 4.53E-3 4.53E-3 0.0 0.0 0.0 33674dft:scf 1 1 1 0.83 0.84 0.84 0.84 0.84 0.84 0.84 0.0 0.0 0.0 33675dft:total 1 1 1 0.85 0.85 0.86 0.87 0.87 0.87 0.87 0.0 0.0 0.0 33676 33677 The average no. of pstat calls per process was 2.81D+02 33678 with a timing overhead of 1.12D-04s 33679 33680 33681 Task times cpu: 0.9s wall: 0.9s 33682 33683 33684 NWChem Input Module 33685 ------------------- 33686 33687 33688 33689 NWChem DFT Module 33690 ----------------- 33691 33692 33693 33694 33695 Summary of "ao basis" -> "ao basis" (cartesian) 33696 ------------------------------------------------------------------------------ 33697 Tag Description Shells Functions and Types 33698 ---------------- ------------------------------ ------ --------------------- 33699 Kr user specified 11 29 5s4p2d 33700 33701 33702 Caching 1-el integrals 33703 33704 General Information 33705 ------------------- 33706 SCF calculation type: DFT 33707 Wavefunction type: closed shell. 33708 No. of atoms : 1 33709 No. of electrons : 36 33710 Alpha electrons : 18 33711 Beta electrons : 18 33712 Charge : 0 33713 Spin multiplicity: 1 33714 Use of symmetry is: off; symmetry adaption is: off 33715 Maximum number of iterations: 30 33716 AO basis - number of functions: 29 33717 number of shells: 11 33718 Convergence on energy requested: 1.00D-06 33719 Convergence on density requested: 1.00D-05 33720 Convergence on gradient requested: 5.00D-04 33721 33722 XC Information 33723 -------------- 33724 Slater Exchange Functional 1.000 local 33725 VWN V Correlation Functional 1.000 local 33726 33727 Grid Information 33728 ---------------- 33729 Grid used for XC integration: medium 33730 Radial quadrature: Mura-Knowles 33731 Angular quadrature: Lebedev. 33732 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 33733 --- ---------- --------- --------- --------- 33734 Kr 1.15 112 5.0 590 33735 Grid pruning is: on 33736 Number of quadrature shells: 112 33737 Spatial weights used: Erf1 33738 33739 Convergence Information 33740 ----------------------- 33741 Convergence aids based upon iterative change in 33742 total energy or number of iterations. 33743 Levelshifting, if invoked, occurs when the 33744 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 33745 DIIS, if invoked, will attempt to extrapolate 33746 using up to (NFOCK): 10 stored Fock matrices. 33747 33748 Damping( 0%) Levelshifting(0.5) DIIS 33749 --------------- ------------------- --------------- 33750 dE on: start ASAP start 33751 dE off: 2 iters 30 iters 30 iters 33752 33753 33754 Screening Tolerance Information 33755 ------------------------------- 33756 Density screening/tol_rho: 1.00D-10 33757 AO Gaussian exp screening on grid/accAOfunc: 14 33758 CD Gaussian exp screening on grid/accCDfunc: 20 33759 XC Gaussian exp screening on grid/accXCfunc: 20 33760 Schwarz screening/accCoul: 1.00D-08 33761 33762 ================================== 33763 === Current Density Functional === 33764 ================================== 33765 33766 1.00000000 HCTH (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) 33767 33768 Superposition of Atomic Density Guess 33769 ------------------------------------- 33770 33771 Sum of atomic energies: -2751.43658543 33772 33773 Non-variational initial energy 33774 ------------------------------ 33775 33776 Total energy = -2751.436585 33777 1-e energy = -3827.731820 33778 2-e energy = 1076.295235 33779 HOMO = -0.525439 33780 LUMO = 0.441898 33781 33782 Time after variat. SCF: 70.9 33783 Time prior to 1st pass: 70.9 33784 33785 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 33786 Record size in doubles = 12289 No. of grid_pts per rec = 3070 33787 Max. records in memory = 7 Max. recs in file = 253312716 33788 33789 33790 Memory utilization after 1st SCF pass: 33791 Heap Space remaining (MW): 13.02 13016800 33792 Stack Space remaining (MW): 13.11 13106953 33793 33794 convergence iter energy DeltaE RMS-Dens Diis-err time 33795 ---------------- ----- ----------------- --------- --------- --------- ------ 33796 d= 0,ls=0.0,diis 1 -2754.8955373627 -2.75D+03 1.22D-02 1.14D+00 71.0 33797 d= 0,ls=0.0,diis 2 -2754.8992516079 -3.71D-03 7.79D-03 7.40D-03 71.1 33798 d= 0,ls=0.0,diis 3 -2754.8997609007 -5.09D-04 3.24D-03 4.95D-03 71.2 33799 d= 0,ls=0.0,diis 4 -2754.9004767587 -7.16D-04 8.38D-05 2.15D-06 71.3 33800 d= 0,ls=0.0,diis 5 -2754.9004771668 -4.08D-07 9.67D-07 2.58D-10 71.5 33801 33802 33803 Total DFT energy = -2754.900477166774 33804 One electron energy = -3829.091089469852 33805 Coulomb energy = 1171.289434118072 33806 Exchange-Corr. energy = -97.098821814995 33807 Nuclear repulsion energy = 0.000000000000 33808 33809 Numeric. integr. density = 35.999999988356 33810 33811 Total iterative time = 0.6s 33812 33813 33814 33815 DFT Final Molecular Orbital Analysis 33816 ------------------------------------ 33817 33818 Vector 8 Occ=2.000000D+00 E=-7.223858D+00 33819 MO Center= 1.2D-16, 6.7D-17, -2.2D-16, r^2= 9.7D-02 33820 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33821 ----- ------------ --------------- ----- ------------ --------------- 33822 10 0.988838 1 Kr py 11 -0.457534 1 Kr pz 33823 7 -0.407202 1 Kr py 8 0.188412 1 Kr pz 33824 33825 Vector 9 Occ=2.000000D+00 E=-7.223858D+00 33826 MO Center= 5.4D-17, 1.5D-16, -2.1D-17, r^2= 9.7D-02 33827 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33828 ----- ------------ --------------- ----- ------------ --------------- 33829 11 0.966479 1 Kr pz 10 0.427190 1 Kr py 33830 8 -0.397994 1 Kr pz 9 -0.275188 1 Kr px 33831 7 -0.175916 1 Kr py 33832 33833 Vector 10 Occ=2.000000D+00 E=-3.177492D+00 33834 MO Center= 4.9D-17, 8.5D-17, 9.4D-17, r^2= 1.1D-01 33835 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33836 ----- ------------ --------------- ----- ------------ --------------- 33837 22 1.293097 1 Kr dyz 19 0.963727 1 Kr dxy 33838 23 0.309981 1 Kr dzz 20 0.270049 1 Kr dxz 33839 21 -0.192356 1 Kr dyy 33840 33841 Vector 11 Occ=2.000000D+00 E=-3.177492D+00 33842 MO Center= -7.0D-17, 7.3D-18, -2.4D-17, r^2= 1.1D-01 33843 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33844 ----- ------------ --------------- ----- ------------ --------------- 33845 20 1.305722 1 Kr dxz 19 -1.015789 1 Kr dxy 33846 22 0.468379 1 Kr dyz 33847 33848 Vector 12 Occ=2.000000D+00 E=-3.177492D+00 33849 MO Center= 3.6D-17, -3.7D-17, 4.9D-17, r^2= 1.1D-01 33850 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33851 ----- ------------ --------------- ----- ------------ --------------- 33852 20 1.084990 1 Kr dxz 19 0.990469 1 Kr dxy 33853 22 -0.868446 1 Kr dyz 33854 33855 Vector 13 Occ=2.000000D+00 E=-3.177492D+00 33856 MO Center= -8.2D-18, 1.0D-17, 8.3D-17, r^2= 1.1D-01 33857 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33858 ----- ------------ --------------- ----- ------------ --------------- 33859 23 0.932888 1 Kr dzz 22 -0.566254 1 Kr dyz 33860 21 -0.519422 1 Kr dyy 18 -0.413465 1 Kr dxx 33861 19 -0.155815 1 Kr dxy 33862 33863 Vector 14 Occ=2.000000D+00 E=-3.177492D+00 33864 MO Center= 1.6D-16, -1.2D-16, 2.5D-18, r^2= 1.1D-01 33865 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33866 ----- ------------ --------------- ----- ------------ --------------- 33867 18 0.894445 1 Kr dxx 21 -0.818887 1 Kr dyy 33868 33869 Vector 15 Occ=2.000000D+00 E=-8.187307D-01 33870 MO Center= -1.2D-16, -9.5D-17, 4.2D-16, r^2= 8.2D-01 33871 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33872 ----- ------------ --------------- ----- ------------ --------------- 33873 4 0.687333 1 Kr s 3 0.476365 1 Kr s 33874 5 -0.434733 1 Kr s 2 0.174675 1 Kr s 33875 33876 Vector 16 Occ=2.000000D+00 E=-3.424742D-01 33877 MO Center= 2.3D-15, 1.3D-16, 1.9D-15, r^2= 1.2D+00 33878 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33879 ----- ------------ --------------- ----- ------------ --------------- 33880 14 0.759061 1 Kr pz 13 0.432803 1 Kr py 33881 11 0.350840 1 Kr pz 17 0.217394 1 Kr pz 33882 10 0.200043 1 Kr py 12 -0.190050 1 Kr px 33883 33884 Vector 17 Occ=2.000000D+00 E=-3.424742D-01 33885 MO Center= 2.2D-16, -9.8D-16, 1.2D-16, r^2= 1.2D+00 33886 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33887 ----- ------------ --------------- ----- ------------ --------------- 33888 13 0.665535 1 Kr py 14 -0.471313 1 Kr pz 33889 12 -0.366795 1 Kr px 10 0.307612 1 Kr py 33890 11 -0.217842 1 Kr pz 16 0.190608 1 Kr py 33891 9 -0.169534 1 Kr px 33892 33893 Vector 18 Occ=2.000000D+00 E=-3.424742D-01 33894 MO Center= 4.2D-16, -6.2D-17, -4.3D-16, r^2= 1.2D+00 33895 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33896 ----- ------------ --------------- ----- ------------ --------------- 33897 12 0.793066 1 Kr px 13 0.411528 1 Kr py 33898 9 0.366557 1 Kr px 15 0.227133 1 Kr px 33899 10 0.190210 1 Kr py 33900 33901 Vector 19 Occ=0.000000D+00 E= 2.713523D-01 33902 MO Center= 1.4D-15, -6.6D-15, 2.5D-14, r^2= 3.6D+00 33903 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33904 ----- ------------ --------------- ----- ------------ --------------- 33905 17 1.230777 1 Kr pz 14 -1.059416 1 Kr pz 33906 11 -0.345718 1 Kr pz 16 -0.326351 1 Kr py 33907 13 0.280913 1 Kr py 33908 33909 Vector 20 Occ=0.000000D+00 E= 2.713523D-01 33910 MO Center= 2.4D-14, 3.6D-14, 8.0D-15, r^2= 3.6D+00 33911 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33912 ----- ------------ --------------- ----- ------------ --------------- 33913 16 1.031841 1 Kr py 13 -0.888178 1 Kr py 33914 15 0.706436 1 Kr px 12 -0.608079 1 Kr px 33915 10 -0.289838 1 Kr py 17 0.245040 1 Kr pz 33916 14 -0.210924 1 Kr pz 9 -0.198434 1 Kr px 33917 33918 Vector 21 Occ=0.000000D+00 E= 2.713523D-01 33919 MO Center= 8.2D-14, -5.1D-14, -1.8D-14, r^2= 3.6D+00 33920 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33921 ----- ------------ --------------- ----- ------------ --------------- 33922 15 1.059370 1 Kr px 12 -0.911874 1 Kr px 33923 16 -0.672749 1 Kr py 13 0.579083 1 Kr py 33924 9 -0.297571 1 Kr px 17 -0.221214 1 Kr pz 33925 14 0.190415 1 Kr pz 10 0.188971 1 Kr py 33926 33927 Vector 22 Occ=0.000000D+00 E= 2.793500D-01 33928 MO Center= -1.1D-13, 2.2D-14, -1.7D-14, r^2= 2.7D+00 33929 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33930 ----- ------------ --------------- ----- ------------ --------------- 33931 5 3.493045 1 Kr s 4 1.905358 1 Kr s 33932 24 -0.680386 1 Kr dxx 27 -0.680386 1 Kr dyy 33933 29 -0.680386 1 Kr dzz 3 -0.304016 1 Kr s 33934 2 0.194089 1 Kr s 33935 33936 Vector 23 Occ=0.000000D+00 E= 4.560450D-01 33937 MO Center= -1.1D-16, 1.8D-16, -5.5D-16, r^2= 1.2D+00 33938 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33939 ----- ------------ --------------- ----- ------------ --------------- 33940 27 1.001033 1 Kr dyy 29 -0.558111 1 Kr dzz 33941 24 -0.442921 1 Kr dxx 26 -0.297238 1 Kr dxz 33942 21 -0.220228 1 Kr dyy 33943 33944 Vector 24 Occ=0.000000D+00 E= 4.560450D-01 33945 MO Center= -1.7D-15, -1.2D-16, -2.4D-16, r^2= 1.2D+00 33946 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33947 ----- ------------ --------------- ----- ------------ --------------- 33948 26 1.423217 1 Kr dxz 24 -0.569354 1 Kr dxx 33949 29 0.383799 1 Kr dzz 20 -0.313109 1 Kr dxz 33950 25 0.275844 1 Kr dxy 27 0.185555 1 Kr dyy 33951 33952 Vector 25 Occ=0.000000D+00 E= 4.560450D-01 33953 MO Center= 1.1D-15, -1.3D-16, 4.3D-17, r^2= 1.2D+00 33954 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33955 ----- ------------ --------------- ----- ------------ --------------- 33956 26 0.922444 1 Kr dxz 29 -0.662766 1 Kr dzz 33957 24 0.624405 1 Kr dxx 28 0.589714 1 Kr dyz 33958 25 -0.506515 1 Kr dxy 20 -0.202938 1 Kr dxz 33959 33960 Vector 26 Occ=0.000000D+00 E= 4.560450D-01 33961 MO Center= -4.1D-17, -4.0D-17, 3.2D-16, r^2= 1.2D+00 33962 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33963 ----- ------------ --------------- ----- ------------ --------------- 33964 28 1.608643 1 Kr dyz 26 -0.388337 1 Kr dxz 33965 22 -0.353903 1 Kr dyz 24 -0.281055 1 Kr dxx 33966 29 0.278259 1 Kr dzz 25 -0.255058 1 Kr dxy 33967 33968 Vector 27 Occ=0.000000D+00 E= 4.560450D-01 33969 MO Center= -2.8D-16, -4.3D-16, 4.6D-17, r^2= 1.2D+00 33970 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33971 ----- ------------ --------------- ----- ------------ --------------- 33972 25 1.646984 1 Kr dxy 28 0.418921 1 Kr dyz 33973 19 -0.362338 1 Kr dxy 29 -0.251672 1 Kr dzz 33974 24 0.222708 1 Kr dxx 33975 33976 Vector 28 Occ=0.000000D+00 E= 1.727600D+00 33977 MO Center= -1.7D-16, 1.4D-16, 1.8D-16, r^2= 1.7D+00 33978 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33979 ----- ------------ --------------- ----- ------------ --------------- 33980 5 4.078603 1 Kr s 24 -1.981408 1 Kr dxx 33981 27 -1.981408 1 Kr dyy 29 -1.981408 1 Kr dzz 33982 3 -0.948203 1 Kr s 4 -0.491070 1 Kr s 33983 2 -0.157645 1 Kr s 33984 33985 ----------------------- 33986 Performance information 33987 ----------------------- 33988 33989 Timer overhead = 4.00D-07 seconds/call 33990 33991 Nr. of calls CPU time (s) Wall time (s) GFlops 33992 --------------- ------------------- ------------------------------ ------------------- 33993Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 33994dft: 1-e 5 5 5 0.0 0.0 0.0 2.45E-4 2.46E-4 2.47E-4 4.94E-5 0.0 0.0 0.0 33995dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 33996dft: xc 5 5 5 0.56 0.56 0.57 0.57 0.57 0.57 0.11 0.0 0.0 0.0 33997dft:xcrho 45 50 55 3.90E-2 4.07E-2 4.30E-2 3.90E-2 4.09E-2 4.33E-2 7.88E-4 0.0 0.0 0.0 33998dft:tabcd 45 50 55 5.80E-2 6.02E-2 6.10E-2 5.48E-2 5.79E-2 6.06E-2 1.10E-3 0.0 0.0 0.0 33999dft:ebf 45 50 55 2.90E-2 3.32E-2 3.70E-2 3.49E-2 3.68E-2 3.86E-2 7.01E-4 0.0 0.0 0.0 34000dft:excf 45 50 55 3.20E-2 3.75E-2 4.30E-2 3.72E-2 3.92E-2 4.16E-2 7.57E-4 0.0 0.0 0.0 34001dft:diag 6 6 6 1.00E-3 1.00E-3 1.00E-3 8.27E-4 8.27E-4 8.29E-4 1.38E-4 0.0 0.0 0.0 34002dft:vcoul 5 5 5 0.0 0.0 0.0 3.91E-5 4.01E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 34003dft:bld12 5 5 5 0.0 7.50E-4 1.00E-3 6.44E-4 6.45E-4 6.47E-4 1.29E-4 0.0 0.0 0.0 34004dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 2.13E-3 2.13E-3 2.13E-3 4.26E-4 0.0 0.0 0.0 34005dft:fockb 5 5 5 0.56 0.56 0.57 0.57 0.57 0.57 0.11 0.0 0.0 0.0 34006dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 1.61E-3 1.65E-3 1.67E-3 4.08E-5 0.0 0.0 0.0 34007dft:scfen 1 1 1 3.00E-3 3.50E-3 4.00E-3 4.55E-3 4.55E-3 4.55E-3 4.55E-3 0.0 0.0 0.0 34008dft:scf 1 1 1 0.70 0.70 0.70 0.71 0.71 0.71 0.71 0.0 0.0 0.0 34009dft:total 1 1 1 0.72 0.72 0.72 0.73 0.73 0.73 0.73 0.0 0.0 0.0 34010 34011 The average no. of pstat calls per process was 2.81D+02 34012 with a timing overhead of 1.12D-04s 34013 34014 34015 Task times cpu: 0.7s wall: 0.7s 34016 34017 34018 NWChem Input Module 34019 ------------------- 34020 34021 34022 34023 NWChem DFT Module 34024 ----------------- 34025 34026 34027 34028 34029 Summary of "ao basis" -> "ao basis" (cartesian) 34030 ------------------------------------------------------------------------------ 34031 Tag Description Shells Functions and Types 34032 ---------------- ------------------------------ ------ --------------------- 34033 Kr user specified 11 29 5s4p2d 34034 34035 34036 Caching 1-el integrals 34037 34038 General Information 34039 ------------------- 34040 SCF calculation type: DFT 34041 Wavefunction type: closed shell. 34042 No. of atoms : 1 34043 No. of electrons : 36 34044 Alpha electrons : 18 34045 Beta electrons : 18 34046 Charge : 0 34047 Spin multiplicity: 1 34048 Use of symmetry is: off; symmetry adaption is: off 34049 Maximum number of iterations: 30 34050 AO basis - number of functions: 29 34051 number of shells: 11 34052 Convergence on energy requested: 1.00D-06 34053 Convergence on density requested: 1.00D-05 34054 Convergence on gradient requested: 5.00D-04 34055 34056 XC Information 34057 -------------- 34058 Slater Exchange Functional 1.000 local 34059 VWN V Correlation Functional 1.000 local 34060 34061 Grid Information 34062 ---------------- 34063 Grid used for XC integration: medium 34064 Radial quadrature: Mura-Knowles 34065 Angular quadrature: Lebedev. 34066 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 34067 --- ---------- --------- --------- --------- 34068 Kr 1.15 112 5.0 590 34069 Grid pruning is: on 34070 Number of quadrature shells: 112 34071 Spatial weights used: Erf1 34072 34073 Convergence Information 34074 ----------------------- 34075 Convergence aids based upon iterative change in 34076 total energy or number of iterations. 34077 Levelshifting, if invoked, occurs when the 34078 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 34079 DIIS, if invoked, will attempt to extrapolate 34080 using up to (NFOCK): 10 stored Fock matrices. 34081 34082 Damping( 0%) Levelshifting(0.5) DIIS 34083 --------------- ------------------- --------------- 34084 dE on: start ASAP start 34085 dE off: 2 iters 30 iters 30 iters 34086 34087 34088 Screening Tolerance Information 34089 ------------------------------- 34090 Density screening/tol_rho: 1.00D-10 34091 AO Gaussian exp screening on grid/accAOfunc: 14 34092 CD Gaussian exp screening on grid/accCDfunc: 20 34093 XC Gaussian exp screening on grid/accXCfunc: 20 34094 Schwarz screening/accCoul: 1.00D-08 34095 34096 ================================== 34097 === Current Density Functional === 34098 ================================== 34099 34100 1.00000000 HCTH120 (AD Boese, NL Doltsinis, NC Handy, M Sprik, J.Chem.Phys. 112, 1670 (2000) doi:10.1063/1.480732) 34101 34102 Superposition of Atomic Density Guess 34103 ------------------------------------- 34104 34105 Sum of atomic energies: -2751.43658543 34106 34107 Non-variational initial energy 34108 ------------------------------ 34109 34110 Total energy = -2751.436585 34111 1-e energy = -3827.731820 34112 2-e energy = 1076.295235 34113 HOMO = -0.525439 34114 LUMO = 0.441898 34115 34116 Time after variat. SCF: 71.6 34117 Time prior to 1st pass: 71.6 34118 34119 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 34120 Record size in doubles = 12289 No. of grid_pts per rec = 3070 34121 Max. records in memory = 7 Max. recs in file = 253312716 34122 34123 34124 Memory utilization after 1st SCF pass: 34125 Heap Space remaining (MW): 13.02 13016800 34126 Stack Space remaining (MW): 13.11 13106953 34127 34128 convergence iter energy DeltaE RMS-Dens Diis-err time 34129 ---------------- ----- ----------------- --------- --------- --------- ------ 34130 d= 0,ls=0.0,diis 1 -2754.8192381274 -2.75D+03 1.14D-02 1.23D+00 71.7 34131 d= 0,ls=0.0,diis 2 -2754.8230926753 -3.85D-03 7.37D-03 6.27D-03 71.9 34132 d= 0,ls=0.0,diis 3 -2754.8234613736 -3.69D-04 3.16D-03 4.63D-03 72.0 34133 d= 0,ls=0.0,diis 4 -2754.8241437530 -6.82D-04 8.18D-05 2.00D-06 72.1 34134 d= 0,ls=0.0,diis 5 -2754.8241441362 -3.83D-07 1.20D-06 4.15D-10 72.2 34135 34136 34137 Total DFT energy = -2754.824144136198 34138 One electron energy = -3828.903132759835 34139 Coulomb energy = 1171.092620423471 34140 Exchange-Corr. energy = -97.013631799834 34141 Nuclear repulsion energy = 0.000000000000 34142 34143 Numeric. integr. density = 35.999999988012 34144 34145 Total iterative time = 0.6s 34146 34147 34148 34149 DFT Final Molecular Orbital Analysis 34150 ------------------------------------ 34151 34152 Vector 8 Occ=2.000000D+00 E=-7.228755D+00 34153 MO Center= 2.1D-16, -3.0D-16, 3.7D-17, r^2= 9.7D-02 34154 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34155 ----- ------------ --------------- ----- ------------ --------------- 34156 10 0.944964 1 Kr py 9 -0.492777 1 Kr px 34157 7 -0.389155 1 Kr py 11 -0.237207 1 Kr pz 34158 6 0.202936 1 Kr px 34159 34160 Vector 9 Occ=2.000000D+00 E=-7.228755D+00 34161 MO Center= 1.7D-17, -1.9D-16, -1.3D-16, r^2= 9.7D-02 34162 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34163 ----- ------------ --------------- ----- ------------ --------------- 34164 11 0.930002 1 Kr pz 10 0.430082 1 Kr py 34165 8 -0.382994 1 Kr pz 9 0.377065 1 Kr px 34166 7 -0.177116 1 Kr py 6 -0.155283 1 Kr px 34167 34168 Vector 10 Occ=2.000000D+00 E=-3.183079D+00 34169 MO Center= -1.0D-16, 2.8D-17, -1.2D-16, r^2= 1.1D-01 34170 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34171 ----- ------------ --------------- ----- ------------ --------------- 34172 20 1.669879 1 Kr dxz 19 -0.225318 1 Kr dxy 34173 22 -0.219671 1 Kr dyz 23 0.162588 1 Kr dzz 34174 34175 Vector 11 Occ=2.000000D+00 E=-3.183079D+00 34176 MO Center= -5.0D-19, 5.8D-17, 3.0D-17, r^2= 1.1D-01 34177 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34178 ----- ------------ --------------- ----- ------------ --------------- 34179 22 1.443617 1 Kr dyz 19 0.630724 1 Kr dxy 34180 21 0.353460 1 Kr dyy 20 0.324552 1 Kr dxz 34181 18 -0.213846 1 Kr dxx 34182 34183 Vector 12 Occ=2.000000D+00 E=-3.183079D+00 34184 MO Center= -1.6D-16, 1.1D-16, -2.1D-17, r^2= 1.1D-01 34185 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34186 ----- ------------ --------------- ----- ------------ --------------- 34187 19 0.908787 1 Kr dxy 21 -0.730425 1 Kr dyy 34188 18 0.720505 1 Kr dxx 34189 34190 Vector 13 Occ=2.000000D+00 E=-3.183079D+00 34191 MO Center= -8.0D-17, 3.2D-17, 5.4D-17, r^2= 1.1D-01 34192 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34193 ----- ------------ --------------- ----- ------------ --------------- 34194 23 0.825756 1 Kr dzz 19 0.783234 1 Kr dxy 34195 18 -0.647209 1 Kr dxx 22 -0.250542 1 Kr dyz 34196 21 -0.178546 1 Kr dyy 20 -0.161238 1 Kr dxz 34197 34198 Vector 14 Occ=2.000000D+00 E=-3.183079D+00 34199 MO Center= 2.9D-17, 1.9D-16, 2.0D-17, r^2= 1.1D-01 34200 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34201 ----- ------------ --------------- ----- ------------ --------------- 34202 19 1.039018 1 Kr dxy 22 -0.866039 1 Kr dyz 34203 21 0.538477 1 Kr dyy 23 -0.511141 1 Kr dzz 34204 20 0.184308 1 Kr dxz 34205 34206 Vector 15 Occ=2.000000D+00 E=-8.229439D-01 34207 MO Center= 4.5D-16, 9.8D-17, -8.9D-18, r^2= 8.2D-01 34208 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34209 ----- ------------ --------------- ----- ------------ --------------- 34210 4 0.688720 1 Kr s 3 0.479808 1 Kr s 34211 5 -0.441328 1 Kr s 2 0.174987 1 Kr s 34212 34213 Vector 16 Occ=2.000000D+00 E=-3.460861D-01 34214 MO Center= 2.4D-16, 5.3D-16, -2.9D-15, r^2= 1.2D+00 34215 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34216 ----- ------------ --------------- ----- ------------ --------------- 34217 14 0.819327 1 Kr pz 11 0.379265 1 Kr pz 34218 13 -0.310347 1 Kr py 17 0.238963 1 Kr pz 34219 12 0.161913 1 Kr px 34220 34221 Vector 17 Occ=2.000000D+00 E=-3.460861D-01 34222 MO Center= 5.3D-17, 7.4D-16, 5.1D-16, r^2= 1.2D+00 34223 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34224 ----- ------------ --------------- ----- ------------ --------------- 34225 13 0.726538 1 Kr py 12 0.483415 1 Kr px 34226 10 0.336313 1 Kr py 9 0.223772 1 Kr px 34227 16 0.211901 1 Kr py 14 0.179669 1 Kr pz 34228 34229 Vector 18 Occ=2.000000D+00 E=-3.460861D-01 34230 MO Center= -2.7D-15, 2.3D-15, -1.0D-15, r^2= 1.2D+00 34231 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34232 ----- ------------ --------------- ----- ------------ --------------- 34233 12 0.730700 1 Kr px 13 -0.411893 1 Kr py 34234 9 0.338239 1 Kr px 14 -0.300417 1 Kr pz 34235 15 0.213115 1 Kr px 10 -0.190664 1 Kr py 34236 34237 Vector 19 Occ=0.000000D+00 E= 2.589238D-01 34238 MO Center= 1.3D-15, 9.8D-15, 1.9D-15, r^2= 3.6D+00 34239 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34240 ----- ------------ --------------- ----- ------------ --------------- 34241 16 1.256674 1 Kr py 13 -1.084954 1 Kr py 34242 10 -0.354543 1 Kr py 17 0.186526 1 Kr pz 34243 14 -0.161038 1 Kr pz 34244 34245 Vector 20 Occ=0.000000D+00 E= 2.589238D-01 34246 MO Center= 2.1D-15, -4.7D-15, 3.2D-14, r^2= 3.6D+00 34247 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34248 ----- ------------ --------------- ----- ------------ --------------- 34249 17 1.256370 1 Kr pz 14 -1.084691 1 Kr pz 34250 11 -0.354458 1 Kr pz 16 -0.192144 1 Kr py 34251 13 0.165888 1 Kr py 34252 34253 Vector 21 Occ=0.000000D+00 E= 2.589238D-01 34254 MO Center= -4.0D-14, 2.3D-15, 3.0D-15, r^2= 3.6D+00 34255 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34256 ----- ------------ --------------- ----- ------------ --------------- 34257 15 1.267893 1 Kr px 12 -1.094640 1 Kr px 34258 9 -0.357709 1 Kr px 34259 34260 Vector 22 Occ=0.000000D+00 E= 2.700905D-01 34261 MO Center= 3.7D-14, -9.2D-15, -3.3D-14, r^2= 2.7D+00 34262 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34263 ----- ------------ --------------- ----- ------------ --------------- 34264 5 3.501145 1 Kr s 4 1.903712 1 Kr s 34265 24 -0.684303 1 Kr dxx 27 -0.684303 1 Kr dyy 34266 29 -0.684303 1 Kr dzz 3 -0.304082 1 Kr s 34267 2 0.193538 1 Kr s 34268 34269 Vector 23 Occ=0.000000D+00 E= 4.547540D-01 34270 MO Center= 8.4D-17, -1.7D-15, 3.4D-16, r^2= 1.2D+00 34271 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34272 ----- ------------ --------------- ----- ------------ --------------- 34273 25 1.610141 1 Kr dxy 26 -0.378118 1 Kr dxz 34274 19 -0.354419 1 Kr dxy 27 -0.327648 1 Kr dyy 34275 24 0.269495 1 Kr dxx 34276 34277 Vector 24 Occ=0.000000D+00 E= 4.547540D-01 34278 MO Center= 4.0D-16, 6.8D-17, -1.8D-16, r^2= 1.2D+00 34279 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34280 ----- ------------ --------------- ----- ------------ --------------- 34281 26 1.609296 1 Kr dxz 28 0.566135 1 Kr dyz 34282 25 0.420425 1 Kr dxy 20 -0.354233 1 Kr dxz 34283 34284 Vector 25 Occ=0.000000D+00 E= 4.547540D-01 34285 MO Center= 5.4D-16, 7.8D-17, 2.0D-16, r^2= 1.2D+00 34286 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34287 ----- ------------ --------------- ----- ------------ --------------- 34288 24 0.847107 1 Kr dxx 27 -0.675752 1 Kr dyy 34289 28 -0.594124 1 Kr dyz 25 -0.522291 1 Kr dxy 34290 26 0.288909 1 Kr dxz 18 -0.186463 1 Kr dxx 34291 29 -0.171356 1 Kr dzz 34292 34293 Vector 26 Occ=0.000000D+00 E= 4.547540D-01 34294 MO Center= 3.2D-16, -9.6D-17, -6.4D-16, r^2= 1.2D+00 34295 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34296 ----- ------------ --------------- ----- ------------ --------------- 34297 28 1.533699 1 Kr dyz 26 -0.533754 1 Kr dxz 34298 24 0.382655 1 Kr dxx 22 -0.337593 1 Kr dyz 34299 29 -0.202150 1 Kr dzz 25 -0.198895 1 Kr dxy 34300 27 -0.180505 1 Kr dyy 34301 34302 Vector 27 Occ=0.000000D+00 E= 4.547540D-01 34303 MO Center= 3.8D-17, -4.0D-16, 2.0D-16, r^2= 1.2D+00 34304 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34305 ----- ------------ --------------- ----- ------------ --------------- 34306 29 0.977580 1 Kr dzz 27 -0.664062 1 Kr dyy 34307 24 -0.313519 1 Kr dxx 28 0.276642 1 Kr dyz 34308 23 -0.215182 1 Kr dzz 25 -0.186463 1 Kr dxy 34309 34310 Vector 28 Occ=0.000000D+00 E= 1.718162D+00 34311 MO Center= 3.4D-16, -3.6D-17, -8.1D-17, r^2= 1.7D+00 34312 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34313 ----- ------------ --------------- ----- ------------ --------------- 34314 5 4.071273 1 Kr s 24 -1.980199 1 Kr dxx 34315 27 -1.980199 1 Kr dyy 29 -1.980199 1 Kr dzz 34316 3 -0.946316 1 Kr s 4 -0.493384 1 Kr s 34317 2 -0.157834 1 Kr s 34318 34319 ----------------------- 34320 Performance information 34321 ----------------------- 34322 34323 Timer overhead = 3.00D-07 seconds/call 34324 34325 Nr. of calls CPU time (s) Wall time (s) GFlops 34326 --------------- ------------------- ------------------------------ ------------------- 34327Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 34328dft: 1-e 5 5 5 0.0 0.0 0.0 2.44E-4 2.46E-4 2.48E-4 4.96E-5 0.0 0.0 0.0 34329dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 34330dft: xc 5 5 5 0.56 0.56 0.57 0.57 0.57 0.57 0.11 0.0 0.0 0.0 34331dft:xcrho 45 50 55 3.90E-2 4.17E-2 4.40E-2 3.86E-2 4.07E-2 4.29E-2 7.80E-4 0.0 0.0 0.0 34332dft:tabcd 45 50 55 5.40E-2 5.80E-2 6.00E-2 5.58E-2 5.83E-2 6.03E-2 1.10E-3 0.0 0.0 0.0 34333dft:ebf 45 50 55 3.20E-2 3.60E-2 4.00E-2 3.48E-2 3.68E-2 3.88E-2 7.05E-4 0.0 0.0 0.0 34334dft:excf 45 50 55 3.40E-2 3.70E-2 4.00E-2 3.70E-2 3.93E-2 4.17E-2 7.57E-4 0.0 0.0 0.0 34335dft:diag 6 6 6 2.00E-3 2.00E-3 2.00E-3 8.36E-4 8.37E-4 8.40E-4 1.40E-4 0.0 0.0 0.0 34336dft:vcoul 5 5 5 0.0 0.0 0.0 3.74E-5 3.90E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 34337dft:bld12 5 5 5 9.99E-4 9.99E-4 1.00E-3 6.33E-4 6.36E-4 6.39E-4 1.28E-4 0.0 0.0 0.0 34338dft:diis 5 5 5 9.99E-4 9.99E-4 1.00E-3 2.11E-3 2.11E-3 2.11E-3 4.23E-4 0.0 0.0 0.0 34339dft:fockb 5 5 5 0.56 0.56 0.57 0.57 0.57 0.57 0.11 0.0 0.0 0.0 34340dft:dgemm 41 41 41 2.00E-3 2.50E-3 3.00E-3 1.61E-3 1.66E-3 1.68E-3 4.09E-5 0.0 0.0 0.0 34341dft:scfen 1 1 1 1.00E-3 2.75E-3 4.00E-3 4.54E-3 4.54E-3 4.54E-3 4.54E-3 0.0 0.0 0.0 34342dft:scf 1 1 1 0.70 0.70 0.70 0.71 0.71 0.71 0.71 0.0 0.0 0.0 34343dft:total 1 1 1 0.72 0.72 0.72 0.73 0.73 0.73 0.73 0.0 0.0 0.0 34344 34345 The average no. of pstat calls per process was 2.81D+02 34346 with a timing overhead of 8.43D-05s 34347 34348 34349 Task times cpu: 0.7s wall: 0.7s 34350 34351 34352 NWChem Input Module 34353 ------------------- 34354 34355 34356 34357 NWChem DFT Module 34358 ----------------- 34359 34360 34361 34362 34363 Summary of "ao basis" -> "ao basis" (cartesian) 34364 ------------------------------------------------------------------------------ 34365 Tag Description Shells Functions and Types 34366 ---------------- ------------------------------ ------ --------------------- 34367 Kr user specified 11 29 5s4p2d 34368 34369 34370 Caching 1-el integrals 34371 34372 General Information 34373 ------------------- 34374 SCF calculation type: DFT 34375 Wavefunction type: closed shell. 34376 No. of atoms : 1 34377 No. of electrons : 36 34378 Alpha electrons : 18 34379 Beta electrons : 18 34380 Charge : 0 34381 Spin multiplicity: 1 34382 Use of symmetry is: off; symmetry adaption is: off 34383 Maximum number of iterations: 30 34384 AO basis - number of functions: 29 34385 number of shells: 11 34386 Convergence on energy requested: 1.00D-06 34387 Convergence on density requested: 1.00D-05 34388 Convergence on gradient requested: 5.00D-04 34389 34390 XC Information 34391 -------------- 34392 Slater Exchange Functional 1.000 local 34393 VWN V Correlation Functional 1.000 local 34394 34395 Grid Information 34396 ---------------- 34397 Grid used for XC integration: medium 34398 Radial quadrature: Mura-Knowles 34399 Angular quadrature: Lebedev. 34400 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 34401 --- ---------- --------- --------- --------- 34402 Kr 1.15 112 5.0 590 34403 Grid pruning is: on 34404 Number of quadrature shells: 112 34405 Spatial weights used: Erf1 34406 34407 Convergence Information 34408 ----------------------- 34409 Convergence aids based upon iterative change in 34410 total energy or number of iterations. 34411 Levelshifting, if invoked, occurs when the 34412 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 34413 DIIS, if invoked, will attempt to extrapolate 34414 using up to (NFOCK): 10 stored Fock matrices. 34415 34416 Damping( 0%) Levelshifting(0.5) DIIS 34417 --------------- ------------------- --------------- 34418 dE on: start ASAP start 34419 dE off: 2 iters 30 iters 30 iters 34420 34421 34422 Screening Tolerance Information 34423 ------------------------------- 34424 Density screening/tol_rho: 1.00D-10 34425 AO Gaussian exp screening on grid/accAOfunc: 14 34426 CD Gaussian exp screening on grid/accCDfunc: 20 34427 XC Gaussian exp screening on grid/accXCfunc: 20 34428 Schwarz screening/accCoul: 1.00D-08 34429 34430 ================================== 34431 === Current Density Functional === 34432 ================================== 34433 34434 1.00000000 HCTH147 (AD Boese, NL Doltsinis, NC Handy, M Sprik, J.Chem.Phys. 112, 1670 (2000) doi:10.1063/1.480732) 34435 34436 Superposition of Atomic Density Guess 34437 ------------------------------------- 34438 34439 Sum of atomic energies: -2751.43658543 34440 34441 Non-variational initial energy 34442 ------------------------------ 34443 34444 Total energy = -2751.436585 34445 1-e energy = -3827.731820 34446 2-e energy = 1076.295235 34447 HOMO = -0.525439 34448 LUMO = 0.441898 34449 34450 Time after variat. SCF: 72.3 34451 Time prior to 1st pass: 72.3 34452 34453 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 34454 Record size in doubles = 12289 No. of grid_pts per rec = 3070 34455 Max. records in memory = 7 Max. recs in file = 253312716 34456 34457 34458 Memory utilization after 1st SCF pass: 34459 Heap Space remaining (MW): 13.02 13016800 34460 Stack Space remaining (MW): 13.11 13106953 34461 34462 convergence iter energy DeltaE RMS-Dens Diis-err time 34463 ---------------- ----- ----------------- --------- --------- --------- ------ 34464 d= 0,ls=0.0,diis 1 -2754.6763545141 -2.75D+03 1.16D-02 1.25D+00 72.5 34465 d= 0,ls=0.0,diis 2 -2754.6802655480 -3.91D-03 7.47D-03 6.51D-03 72.6 34466 d= 0,ls=0.0,diis 3 -2754.6806704770 -4.05D-04 3.17D-03 4.69D-03 72.7 34467 d= 0,ls=0.0,diis 4 -2754.6813576620 -6.87D-04 8.50D-05 2.17D-06 72.8 34468 d= 0,ls=0.0,diis 5 -2754.6813580768 -4.15D-07 1.16D-06 3.90D-10 72.9 34469 34470 34471 Total DFT energy = -2754.681358076799 34472 One electron energy = -3828.935311618423 34473 Coulomb energy = 1171.125607754385 34474 Exchange-Corr. energy = -96.871654212761 34475 Nuclear repulsion energy = 0.000000000000 34476 34477 Numeric. integr. density = 35.999999988113 34478 34479 Total iterative time = 0.6s 34480 34481 34482 34483 DFT Final Molecular Orbital Analysis 34484 ------------------------------------ 34485 34486 Vector 8 Occ=2.000000D+00 E=-7.226735D+00 34487 MO Center= 6.1D-17, -5.3D-17, 1.5D-17, r^2= 9.7D-02 34488 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34489 ----- ------------ --------------- ----- ------------ --------------- 34490 9 0.936719 1 Kr px 11 0.489045 1 Kr pz 34491 6 -0.385798 1 Kr px 10 -0.274496 1 Kr py 34492 8 -0.201418 1 Kr pz 34493 34494 Vector 9 Occ=2.000000D+00 E=-7.226735D+00 34495 MO Center= -1.3D-16, -1.6D-16, 4.3D-17, r^2= 9.7D-02 34496 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34497 ----- ------------ --------------- ----- ------------ --------------- 34498 11 0.723307 1 Kr pz 10 -0.601623 1 Kr py 34499 9 -0.553925 1 Kr px 8 -0.297902 1 Kr pz 34500 7 0.247785 1 Kr py 6 0.228140 1 Kr px 34501 34502 Vector 10 Occ=2.000000D+00 E=-3.180912D+00 34503 MO Center= 2.2D-17, -1.3D-18, 9.8D-19, r^2= 1.1D-01 34504 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34505 ----- ------------ --------------- ----- ------------ --------------- 34506 20 1.667508 1 Kr dxz 19 -0.422162 1 Kr dxy 34507 34508 Vector 11 Occ=2.000000D+00 E=-3.180912D+00 34509 MO Center= -1.7D-17, -1.2D-16, -2.9D-17, r^2= 1.1D-01 34510 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34511 ----- ------------ --------------- ----- ------------ --------------- 34512 22 1.482133 1 Kr dyz 19 0.828690 1 Kr dxy 34513 20 0.278253 1 Kr dxz 34514 34515 Vector 12 Occ=2.000000D+00 E=-3.180912D+00 34516 MO Center= -1.0D-17, 8.8D-17, 3.6D-17, r^2= 1.1D-01 34517 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34518 ----- ------------ --------------- ----- ------------ --------------- 34519 19 1.435123 1 Kr dxy 22 -0.869476 1 Kr dyz 34520 20 0.316523 1 Kr dxz 34521 34522 Vector 13 Occ=2.000000D+00 E=-3.180912D+00 34523 MO Center= 4.1D-17, 3.8D-17, 5.1D-17, r^2= 1.1D-01 34524 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34525 ----- ------------ --------------- ----- ------------ --------------- 34526 21 0.962632 1 Kr dyy 18 -0.663031 1 Kr dxx 34527 23 -0.299601 1 Kr dzz 19 -0.206210 1 Kr dxy 34528 34529 Vector 14 Occ=2.000000D+00 E=-3.180912D+00 34530 MO Center= 7.7D-17, 1.9D-17, 1.2D-16, r^2= 1.1D-01 34531 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34532 ----- ------------ --------------- ----- ------------ --------------- 34533 23 0.947260 1 Kr dzz 18 -0.733652 1 Kr dxx 34534 21 -0.213608 1 Kr dyy 34535 34536 Vector 15 Occ=2.000000D+00 E=-8.232261D-01 34537 MO Center= -1.2D-15, -2.6D-16, 7.2D-17, r^2= 8.2D-01 34538 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34539 ----- ------------ --------------- ----- ------------ --------------- 34540 4 0.688040 1 Kr s 3 0.480171 1 Kr s 34541 5 -0.440068 1 Kr s 2 0.174826 1 Kr s 34542 34543 Vector 16 Occ=2.000000D+00 E=-3.464037D-01 34544 MO Center= 5.8D-16, -7.8D-17, -1.2D-16, r^2= 1.2D+00 34545 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34546 ----- ------------ --------------- ----- ------------ --------------- 34547 14 0.885748 1 Kr pz 11 0.409952 1 Kr pz 34548 17 0.256979 1 Kr pz 34549 34550 Vector 17 Occ=2.000000D+00 E=-3.464037D-01 34551 MO Center= -6.6D-16, -2.1D-15, 5.9D-16, r^2= 1.2D+00 34552 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34553 ----- ------------ --------------- ----- ------------ --------------- 34554 12 0.881779 1 Kr px 9 0.408115 1 Kr px 34555 15 0.255828 1 Kr px 34556 34557 Vector 18 Occ=2.000000D+00 E=-3.464037D-01 34558 MO Center= -1.2D-16, -6.3D-16, 2.1D-16, r^2= 1.2D+00 34559 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34560 ----- ------------ --------------- ----- ------------ --------------- 34561 13 0.881184 1 Kr py 10 0.407840 1 Kr py 34562 16 0.255655 1 Kr py 34563 34564 Vector 19 Occ=0.000000D+00 E= 2.616732D-01 34565 MO Center= 5.3D-16, -3.5D-14, 1.1D-14, r^2= 3.6D+00 34566 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34567 ----- ------------ --------------- ----- ------------ --------------- 34568 16 1.215964 1 Kr py 13 -1.048895 1 Kr py 34569 17 -0.378326 1 Kr pz 10 -0.342711 1 Kr py 34570 14 0.326345 1 Kr pz 34571 34572 Vector 20 Occ=0.000000D+00 E= 2.616732D-01 34573 MO Center= -1.1D-13, 1.0D-14, 4.0D-14, r^2= 3.6D+00 34574 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34575 ----- ------------ --------------- ----- ------------ --------------- 34576 15 1.188869 1 Kr px 12 -1.025522 1 Kr px 34577 17 -0.443327 1 Kr pz 14 0.382415 1 Kr pz 34578 9 -0.335074 1 Kr px 34579 34580 Vector 21 Occ=0.000000D+00 E= 2.616732D-01 34581 MO Center= 2.8D-14, 2.3D-14, 7.0D-14, r^2= 3.6D+00 34582 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34583 ----- ------------ --------------- ----- ------------ --------------- 34584 17 1.132586 1 Kr pz 14 -0.976972 1 Kr pz 34585 15 0.456388 1 Kr px 12 -0.393682 1 Kr px 34586 16 0.362463 1 Kr py 11 -0.319211 1 Kr pz 34587 13 -0.312662 1 Kr py 34588 34589 Vector 22 Occ=0.000000D+00 E= 2.716207D-01 34590 MO Center= 7.9D-14, 2.6D-15, -1.2D-13, r^2= 2.7D+00 34591 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34592 ----- ------------ --------------- ----- ------------ --------------- 34593 5 3.494937 1 Kr s 4 1.904641 1 Kr s 34594 24 -0.681307 1 Kr dxx 27 -0.681307 1 Kr dyy 34595 29 -0.681307 1 Kr dzz 3 -0.302906 1 Kr s 34596 2 0.193857 1 Kr s 34597 34598 Vector 23 Occ=0.000000D+00 E= 4.536840D-01 34599 MO Center= 3.0D-16, 3.9D-16, -2.4D-16, r^2= 1.2D+00 34600 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34601 ----- ------------ --------------- ----- ------------ --------------- 34602 27 0.911786 1 Kr dyy 28 -0.736060 1 Kr dyz 34603 29 -0.462525 1 Kr dzz 24 -0.449260 1 Kr dxx 34604 26 0.244399 1 Kr dxz 21 -0.200810 1 Kr dyy 34605 22 0.162109 1 Kr dyz 34606 34607 Vector 24 Occ=0.000000D+00 E= 4.536840D-01 34608 MO Center= 1.6D-16, 1.8D-15, 8.1D-16, r^2= 1.2D+00 34609 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34610 ----- ------------ --------------- ----- ------------ --------------- 34611 25 1.427930 1 Kr dxy 28 0.797025 1 Kr dyz 34612 26 0.356419 1 Kr dxz 24 -0.319056 1 Kr dxx 34613 19 -0.314485 1 Kr dxy 29 0.208898 1 Kr dzz 34614 22 -0.175536 1 Kr dyz 34615 34616 Vector 25 Occ=0.000000D+00 E= 4.536840D-01 34617 MO Center= 8.2D-16, 5.4D-16, -2.1D-15, r^2= 1.2D+00 34618 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34619 ----- ------------ --------------- ----- ------------ --------------- 34620 25 0.970892 1 Kr dxy 26 -0.916827 1 Kr dxz 34621 28 -0.666740 1 Kr dyz 24 0.528812 1 Kr dxx 34622 29 -0.375913 1 Kr dzz 19 -0.213828 1 Kr dxy 34623 20 0.201921 1 Kr dxz 27 -0.152899 1 Kr dyy 34624 34625 Vector 26 Occ=0.000000D+00 E= 4.536840D-01 34626 MO Center= -1.7D-16, -1.7D-16, 6.2D-16, r^2= 1.2D+00 34627 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34628 ----- ------------ --------------- ----- ------------ --------------- 34629 26 1.026200 1 Kr dxz 29 -0.693581 1 Kr dzz 34630 24 0.674747 1 Kr dxx 28 0.435808 1 Kr dyz 34631 20 -0.226009 1 Kr dxz 23 0.152753 1 Kr dzz 34632 34633 Vector 27 Occ=0.000000D+00 E= 4.536840D-01 34634 MO Center= 2.5D-16, -2.9D-16, 1.4D-16, r^2= 1.2D+00 34635 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34636 ----- ------------ --------------- ----- ------------ --------------- 34637 28 1.142324 1 Kr dyz 26 -1.017833 1 Kr dxz 34638 27 0.414225 1 Kr dyy 29 -0.398583 1 Kr dzz 34639 25 -0.337832 1 Kr dxy 22 -0.251584 1 Kr dyz 34640 20 0.224166 1 Kr dxz 34641 34642 Vector 28 Occ=0.000000D+00 E= 1.718782D+00 34643 MO Center= 1.3D-17, 1.3D-16, -4.2D-16, r^2= 1.7D+00 34644 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34645 ----- ------------ --------------- ----- ------------ --------------- 34646 5 4.076549 1 Kr s 24 -1.981129 1 Kr dxx 34647 27 -1.981129 1 Kr dyy 29 -1.981129 1 Kr dzz 34648 3 -0.947767 1 Kr s 4 -0.490637 1 Kr s 34649 2 -0.157540 1 Kr s 34650 34651 ----------------------- 34652 Performance information 34653 ----------------------- 34654 34655 Timer overhead = 3.00D-07 seconds/call 34656 34657 Nr. of calls CPU time (s) Wall time (s) GFlops 34658 --------------- ------------------- ------------------------------ ------------------- 34659Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 34660dft: 1-e 5 5 5 0.0 0.0 0.0 2.45E-4 2.48E-4 2.50E-4 5.01E-5 0.0 0.0 0.0 34661dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 34662dft: xc 5 5 5 0.56 0.56 0.56 0.57 0.57 0.57 0.11 0.0 0.0 0.0 34663dft:xcrho 45 50 55 3.80E-2 4.02E-2 4.50E-2 3.90E-2 4.08E-2 4.29E-2 7.80E-4 0.0 0.0 0.0 34664dft:tabcd 45 50 55 5.50E-2 5.75E-2 6.10E-2 5.48E-2 5.74E-2 6.04E-2 1.10E-3 0.0 0.0 0.0 34665dft:ebf 45 50 55 3.50E-2 3.67E-2 3.90E-2 3.52E-2 3.67E-2 3.85E-2 7.00E-4 0.0 0.0 0.0 34666dft:excf 45 50 55 3.70E-2 3.87E-2 4.00E-2 3.72E-2 3.92E-2 4.07E-2 7.40E-4 0.0 0.0 0.0 34667dft:diag 6 6 6 0.0 7.50E-4 1.00E-3 8.24E-4 8.25E-4 8.27E-4 1.38E-4 0.0 0.0 0.0 34668dft:vcoul 5 5 5 0.0 0.0 0.0 3.74E-5 3.96E-5 4.12E-5 8.25E-6 0.0 0.0 0.0 34669dft:bld12 5 5 5 0.0 0.0 0.0 6.33E-4 6.34E-4 6.35E-4 1.27E-4 0.0 0.0 0.0 34670dft:diis 5 5 5 9.99E-4 1.75E-3 2.00E-3 2.12E-3 2.12E-3 2.12E-3 4.25E-4 0.0 0.0 0.0 34671dft:fockb 5 5 5 0.56 0.56 0.56 0.57 0.57 0.57 0.11 0.0 0.0 0.0 34672dft:dgemm 41 41 41 2.00E-3 2.50E-3 3.00E-3 1.61E-3 1.68E-3 1.71E-3 4.16E-5 0.0 0.0 0.0 34673dft:scfen 1 1 1 2.00E-3 4.00E-3 5.00E-3 4.51E-3 4.51E-3 4.51E-3 4.51E-3 0.0 0.0 0.0 34674dft:scf 1 1 1 0.70 0.70 0.70 0.71 0.71 0.71 0.71 0.0 0.0 0.0 34675dft:total 1 1 1 0.72 0.72 0.72 0.73 0.73 0.73 0.73 0.0 0.0 0.0 34676 34677 The average no. of pstat calls per process was 2.81D+02 34678 with a timing overhead of 8.43D-05s 34679 34680 34681 Task times cpu: 0.7s wall: 0.7s 34682 34683 34684 NWChem Input Module 34685 ------------------- 34686 34687 34688 34689 NWChem DFT Module 34690 ----------------- 34691 34692 34693 34694 34695 Summary of "ao basis" -> "ao basis" (cartesian) 34696 ------------------------------------------------------------------------------ 34697 Tag Description Shells Functions and Types 34698 ---------------- ------------------------------ ------ --------------------- 34699 Kr user specified 11 29 5s4p2d 34700 34701 34702 Caching 1-el integrals 34703 34704 General Information 34705 ------------------- 34706 SCF calculation type: DFT 34707 Wavefunction type: closed shell. 34708 No. of atoms : 1 34709 No. of electrons : 36 34710 Alpha electrons : 18 34711 Beta electrons : 18 34712 Charge : 0 34713 Spin multiplicity: 1 34714 Use of symmetry is: off; symmetry adaption is: off 34715 Maximum number of iterations: 30 34716 AO basis - number of functions: 29 34717 number of shells: 11 34718 Convergence on energy requested: 1.00D-06 34719 Convergence on density requested: 1.00D-05 34720 Convergence on gradient requested: 5.00D-04 34721 34722 XC Information 34723 -------------- 34724 Slater Exchange Functional 1.000 local 34725 VWN V Correlation Functional 1.000 local 34726 34727 Grid Information 34728 ---------------- 34729 Grid used for XC integration: medium 34730 Radial quadrature: Mura-Knowles 34731 Angular quadrature: Lebedev. 34732 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 34733 --- ---------- --------- --------- --------- 34734 Kr 1.15 112 5.0 590 34735 Grid pruning is: on 34736 Number of quadrature shells: 112 34737 Spatial weights used: Erf1 34738 34739 Convergence Information 34740 ----------------------- 34741 Convergence aids based upon iterative change in 34742 total energy or number of iterations. 34743 Levelshifting, if invoked, occurs when the 34744 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 34745 DIIS, if invoked, will attempt to extrapolate 34746 using up to (NFOCK): 10 stored Fock matrices. 34747 34748 Damping( 0%) Levelshifting(0.5) DIIS 34749 --------------- ------------------- --------------- 34750 dE on: start ASAP start 34751 dE off: 2 iters 30 iters 30 iters 34752 34753 34754 Screening Tolerance Information 34755 ------------------------------- 34756 Density screening/tol_rho: 1.00D-10 34757 AO Gaussian exp screening on grid/accAOfunc: 14 34758 CD Gaussian exp screening on grid/accCDfunc: 20 34759 XC Gaussian exp screening on grid/accXCfunc: 20 34760 Schwarz screening/accCoul: 1.00D-08 34761 34762 ================================== 34763 === Current Density Functional === 34764 ================================== 34765 34766 1.00000000 HCTH407 (AD Boese, NC Handy, J.Chem.Phys. 114, 5497 (2001) doi:10.1063/1.1347371) 34767 34768 Superposition of Atomic Density Guess 34769 ------------------------------------- 34770 34771 Sum of atomic energies: -2751.43658543 34772 34773 Non-variational initial energy 34774 ------------------------------ 34775 34776 Total energy = -2751.436585 34777 1-e energy = -3827.731820 34778 2-e energy = 1076.295235 34779 HOMO = -0.525439 34780 LUMO = 0.441898 34781 34782 Time after variat. SCF: 73.1 34783 Time prior to 1st pass: 73.1 34784 34785 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 34786 Record size in doubles = 12289 No. of grid_pts per rec = 3070 34787 Max. records in memory = 7 Max. recs in file = 253312716 34788 34789 34790 Memory utilization after 1st SCF pass: 34791 Heap Space remaining (MW): 13.02 13016800 34792 Stack Space remaining (MW): 13.11 13106953 34793 34794 convergence iter energy DeltaE RMS-Dens Diis-err time 34795 ---------------- ----- ----------------- --------- --------- --------- ------ 34796 d= 0,ls=0.0,diis 1 -2754.7444471264 -2.75D+03 1.20D-02 1.34D+00 73.2 34797 d= 0,ls=0.0,diis 2 -2754.7484920007 -4.04D-03 7.92D-03 7.00D-03 73.3 34798 d= 0,ls=0.0,diis 3 -2754.7488872772 -3.95D-04 3.42D-03 5.34D-03 73.4 34799 d= 0,ls=0.0,diis 4 -2754.7496826772 -7.95D-04 9.08D-05 2.42D-06 73.5 34800 d= 0,ls=0.0,diis 5 -2754.7496831433 -4.66D-07 1.17D-06 4.11D-10 73.6 34801 34802 34803 Total DFT energy = -2754.749683143283 34804 One electron energy = -3828.953508603792 34805 Coulomb energy = 1171.143892420277 34806 Exchange-Corr. energy = -96.940066959767 34807 Nuclear repulsion energy = 0.000000000000 34808 34809 Numeric. integr. density = 35.999999988144 34810 34811 Total iterative time = 0.6s 34812 34813 34814 34815 DFT Final Molecular Orbital Analysis 34816 ------------------------------------ 34817 34818 Vector 8 Occ=2.000000D+00 E=-7.228382D+00 34819 MO Center= -9.8D-17, 2.5D-17, -4.8D-17, r^2= 9.7D-02 34820 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34821 ----- ------------ --------------- ----- ------------ --------------- 34822 10 1.035712 1 Kr py 7 -0.426530 1 Kr py 34823 9 -0.345308 1 Kr px 34824 34825 Vector 9 Occ=2.000000D+00 E=-7.228382D+00 34826 MO Center= -6.6D-17, -1.3D-16, 5.4D-17, r^2= 9.7D-02 34827 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34828 ----- ------------ --------------- ----- ------------ --------------- 34829 11 0.938816 1 Kr pz 9 0.528540 1 Kr px 34830 8 -0.386626 1 Kr pz 6 -0.217665 1 Kr px 34831 10 0.176654 1 Kr py 34832 34833 Vector 10 Occ=2.000000D+00 E=-3.180893D+00 34834 MO Center= -4.2D-17, 5.7D-17, 1.7D-17, r^2= 1.1D-01 34835 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34836 ----- ------------ --------------- ----- ------------ --------------- 34837 22 1.511746 1 Kr dyz 19 -0.585586 1 Kr dxy 34838 20 -0.565787 1 Kr dxz 34839 34840 Vector 11 Occ=2.000000D+00 E=-3.180893D+00 34841 MO Center= -5.0D-17, -4.4D-17, 7.5D-17, r^2= 1.1D-01 34842 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34843 ----- ------------ --------------- ----- ------------ --------------- 34844 20 1.410323 1 Kr dxz 19 -0.959494 1 Kr dxy 34845 22 0.169241 1 Kr dyz 34846 34847 Vector 12 Occ=2.000000D+00 E=-3.180893D+00 34848 MO Center= 5.5D-17, 6.7D-17, 1.4D-17, r^2= 1.1D-01 34849 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34850 ----- ------------ --------------- ----- ------------ --------------- 34851 19 1.237813 1 Kr dxy 20 0.792834 1 Kr dxz 34852 22 0.764134 1 Kr dyz 23 -0.253176 1 Kr dzz 34853 18 0.213482 1 Kr dxx 34854 34855 Vector 13 Occ=2.000000D+00 E=-3.180893D+00 34856 MO Center= 9.6D-17, -2.8D-17, 6.6D-17, r^2= 1.1D-01 34857 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34858 ----- ------------ --------------- ----- ------------ --------------- 34859 23 0.924037 1 Kr dzz 18 -0.669864 1 Kr dxx 34860 19 0.408538 1 Kr dxy 21 -0.254174 1 Kr dyy 34861 22 0.227283 1 Kr dyz 34862 34863 Vector 14 Occ=2.000000D+00 E=-3.180893D+00 34864 MO Center= -3.2D-17, 1.4D-16, 9.2D-18, r^2= 1.1D-01 34865 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34866 ----- ------------ --------------- ----- ------------ --------------- 34867 21 0.956455 1 Kr dyy 18 -0.693538 1 Kr dxx 34868 23 -0.262917 1 Kr dzz 34869 34870 Vector 15 Occ=2.000000D+00 E=-8.253719D-01 34871 MO Center= 2.5D-16, -5.1D-16, -6.0D-16, r^2= 8.1D-01 34872 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34873 ----- ------------ --------------- ----- ------------ --------------- 34874 4 0.690516 1 Kr s 3 0.478477 1 Kr s 34875 5 -0.434391 1 Kr s 2 0.175234 1 Kr s 34876 34877 Vector 16 Occ=2.000000D+00 E=-3.483854D-01 34878 MO Center= 1.0D-16, 4.6D-16, 3.3D-16, r^2= 1.2D+00 34879 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34880 ----- ------------ --------------- ----- ------------ --------------- 34881 13 0.820372 1 Kr py 10 0.379675 1 Kr py 34882 14 0.323225 1 Kr pz 16 0.237623 1 Kr py 34883 34884 Vector 17 Occ=2.000000D+00 E=-3.483854D-01 34885 MO Center= -6.2D-16, 2.0D-15, -9.7D-16, r^2= 1.2D+00 34886 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34887 ----- ------------ --------------- ----- ------------ --------------- 34888 14 0.812674 1 Kr pz 11 0.376112 1 Kr pz 34889 13 -0.280618 1 Kr py 12 0.238417 1 Kr px 34890 17 0.235393 1 Kr pz 34891 34892 Vector 18 Occ=2.000000D+00 E=-3.483854D-01 34893 MO Center= 5.7D-15, 1.4D-15, -2.7D-16, r^2= 1.2D+00 34894 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34895 ----- ------------ --------------- ----- ------------ --------------- 34896 12 0.848907 1 Kr px 9 0.392881 1 Kr px 34897 15 0.245888 1 Kr px 13 0.210407 1 Kr py 34898 14 -0.176392 1 Kr pz 34899 34900 Vector 19 Occ=0.000000D+00 E= 2.534348D-01 34901 MO Center= 1.8D-16, -1.1D-15, 1.2D-14, r^2= 3.6D+00 34902 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34903 ----- ------------ --------------- ----- ------------ --------------- 34904 17 1.230713 1 Kr pz 14 -1.061331 1 Kr pz 34905 11 -0.346751 1 Kr pz 16 -0.315236 1 Kr py 34906 13 0.271850 1 Kr py 34907 34908 Vector 20 Occ=0.000000D+00 E= 2.534348D-01 34909 MO Center= -1.8D-15, -2.4D-14, -6.5D-15, r^2= 3.6D+00 34910 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34911 ----- ------------ --------------- ----- ------------ --------------- 34912 16 1.233420 1 Kr py 13 -1.063666 1 Kr py 34913 10 -0.347514 1 Kr py 17 0.310782 1 Kr pz 34914 14 -0.268010 1 Kr pz 34915 34916 Vector 21 Occ=0.000000D+00 E= 2.534348D-01 34917 MO Center= -6.4D-15, 3.2D-17, 4.0D-16, r^2= 3.6D+00 34918 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34919 ----- ------------ --------------- ----- ------------ --------------- 34920 15 1.268600 1 Kr px 12 -1.094003 1 Kr px 34921 9 -0.357426 1 Kr px 34922 34923 Vector 22 Occ=0.000000D+00 E= 2.712908D-01 34924 MO Center= 6.2D-15, 2.7D-14, -7.3D-15, r^2= 2.8D+00 34925 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34926 ----- ------------ --------------- ----- ------------ --------------- 34927 5 3.510493 1 Kr s 4 1.901479 1 Kr s 34928 24 -0.688681 1 Kr dxx 27 -0.688681 1 Kr dyy 34929 29 -0.688681 1 Kr dzz 3 -0.304808 1 Kr s 34930 2 0.192823 1 Kr s 34931 34932 Vector 23 Occ=0.000000D+00 E= 4.522094D-01 34933 MO Center= -4.9D-15, -3.3D-16, -7.3D-16, r^2= 1.2D+00 34934 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34935 ----- ------------ --------------- ----- ------------ --------------- 34936 24 0.871757 1 Kr dxx 27 -0.861983 1 Kr dyy 34937 26 0.289346 1 Kr dxz 18 -0.192097 1 Kr dxx 34938 21 0.189943 1 Kr dyy 34939 34940 Vector 24 Occ=0.000000D+00 E= 4.522094D-01 34941 MO Center= 8.1D-16, -8.0D-16, -7.1D-16, r^2= 1.2D+00 34942 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34943 ----- ------------ --------------- ----- ------------ --------------- 34944 29 0.876667 1 Kr dzz 25 0.837576 1 Kr dxy 34945 24 -0.454672 1 Kr dxx 27 -0.421995 1 Kr dyy 34946 28 0.269145 1 Kr dyz 23 -0.193178 1 Kr dzz 34947 26 -0.188983 1 Kr dxz 19 -0.184565 1 Kr dxy 34948 34949 Vector 25 Occ=0.000000D+00 E= 4.522094D-01 34950 MO Center= -1.5D-16, -7.6D-18, 2.9D-16, r^2= 1.2D+00 34951 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34952 ----- ------------ --------------- ----- ------------ --------------- 34953 26 1.512553 1 Kr dxz 28 0.833341 1 Kr dyz 34954 20 -0.333300 1 Kr dxz 22 -0.183631 1 Kr dyz 34955 25 0.180640 1 Kr dxy 27 0.174844 1 Kr dyy 34956 34957 Vector 26 Occ=0.000000D+00 E= 4.522094D-01 34958 MO Center= 7.9D-16, -1.9D-15, 1.2D-15, r^2= 1.2D+00 34959 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34960 ----- ------------ --------------- ----- ------------ --------------- 34961 28 1.494680 1 Kr dyz 26 -0.739004 1 Kr dxz 34962 25 -0.571903 1 Kr dxy 22 -0.329361 1 Kr dyz 34963 20 0.162844 1 Kr dxz 34964 34965 Vector 27 Occ=0.000000D+00 E= 4.522094D-01 34966 MO Center= -6.9D-17, -3.3D-15, 2.5D-15, r^2= 1.2D+00 34967 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34968 ----- ------------ --------------- ----- ------------ --------------- 34969 25 1.427328 1 Kr dxy 29 -0.517871 1 Kr dzz 34970 26 -0.403744 1 Kr dxz 28 0.326775 1 Kr dyz 34971 19 -0.314520 1 Kr dxy 27 0.293438 1 Kr dyy 34972 24 0.224433 1 Kr dxx 34973 34974 Vector 28 Occ=0.000000D+00 E= 1.712486D+00 34975 MO Center= 2.0D-17, 2.0D-16, -4.5D-17, r^2= 1.7D+00 34976 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34977 ----- ------------ --------------- ----- ------------ --------------- 34978 5 4.064220 1 Kr s 24 -1.978749 1 Kr dxx 34979 27 -1.978749 1 Kr dyy 29 -1.978749 1 Kr dzz 34980 3 -0.946242 1 Kr s 4 -0.497928 1 Kr s 34981 2 -0.158478 1 Kr s 34982 34983 ----------------------- 34984 Performance information 34985 ----------------------- 34986 34987 Timer overhead = 4.00D-07 seconds/call 34988 34989 Nr. of calls CPU time (s) Wall time (s) GFlops 34990 --------------- ------------------- ------------------------------ ------------------- 34991Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 34992dft: 1-e 5 5 5 0.0 0.0 0.0 2.44E-4 2.46E-4 2.49E-4 4.98E-5 0.0 0.0 0.0 34993dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 34994dft: xc 5 5 5 0.55 0.56 0.56 0.56 0.56 0.56 0.11 0.0 0.0 0.0 34995dft:xcrho 40 50 65 3.20E-2 4.05E-2 4.80E-2 3.77E-2 4.01E-2 4.31E-2 6.63E-4 0.0 0.0 0.0 34996dft:tabcd 40 50 65 5.60E-2 5.82E-2 6.00E-2 5.35E-2 5.58E-2 5.79E-2 8.91E-4 0.0 0.0 0.0 34997dft:ebf 40 50 65 3.20E-2 3.57E-2 4.00E-2 3.50E-2 3.62E-2 3.80E-2 5.85E-4 0.0 0.0 0.0 34998dft:excf 40 50 65 3.60E-2 3.70E-2 3.80E-2 3.77E-2 3.92E-2 4.04E-2 6.22E-4 0.0 0.0 0.0 34999dft:diag 6 6 6 0.0 0.0 0.0 8.13E-4 8.14E-4 8.15E-4 1.36E-4 0.0 0.0 0.0 35000dft:vcoul 5 5 5 0.0 0.0 0.0 3.79E-5 3.92E-5 4.08E-5 8.15E-6 0.0 0.0 0.0 35001dft:bld12 5 5 5 0.0 0.0 0.0 6.27E-4 6.28E-4 6.29E-4 1.26E-4 0.0 0.0 0.0 35002dft:diis 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.10E-3 2.10E-3 2.11E-3 4.21E-4 0.0 0.0 0.0 35003dft:fockb 5 5 5 0.55 0.56 0.56 0.56 0.56 0.56 0.11 0.0 0.0 0.0 35004dft:dgemm 41 41 41 0.0 0.0 0.0 1.60E-3 1.64E-3 1.65E-3 4.03E-5 0.0 0.0 0.0 35005dft:scfen 1 1 1 1.00E-3 2.25E-3 4.00E-3 4.51E-3 4.51E-3 4.51E-3 4.51E-3 0.0 0.0 0.0 35006dft:scf 1 1 1 0.69 0.69 0.70 0.70 0.70 0.70 0.70 0.0 0.0 0.0 35007dft:total 1 1 1 0.70 0.71 0.72 0.72 0.72 0.72 0.72 0.0 0.0 0.0 35008 35009 The average no. of pstat calls per process was 2.81D+02 35010 with a timing overhead of 1.12D-04s 35011 35012 35013 Task times cpu: 0.7s wall: 0.7s 35014 35015 35016 NWChem Input Module 35017 ------------------- 35018 35019 35020 35021 NWChem DFT Module 35022 ----------------- 35023 35024 35025 35026 35027 Summary of "ao basis" -> "ao basis" (cartesian) 35028 ------------------------------------------------------------------------------ 35029 Tag Description Shells Functions and Types 35030 ---------------- ------------------------------ ------ --------------------- 35031 Kr user specified 11 29 5s4p2d 35032 35033 35034 Caching 1-el integrals 35035 35036 General Information 35037 ------------------- 35038 SCF calculation type: DFT 35039 Wavefunction type: closed shell. 35040 No. of atoms : 1 35041 No. of electrons : 36 35042 Alpha electrons : 18 35043 Beta electrons : 18 35044 Charge : 0 35045 Spin multiplicity: 1 35046 Use of symmetry is: off; symmetry adaption is: off 35047 Maximum number of iterations: 30 35048 AO basis - number of functions: 29 35049 number of shells: 11 35050 Convergence on energy requested: 1.00D-06 35051 Convergence on density requested: 1.00D-05 35052 Convergence on gradient requested: 5.00D-04 35053 35054 XC Information 35055 -------------- 35056 Slater Exchange Functional 1.000 local 35057 VWN V Correlation Functional 1.000 local 35058 35059 Grid Information 35060 ---------------- 35061 Grid used for XC integration: medium 35062 Radial quadrature: Mura-Knowles 35063 Angular quadrature: Lebedev. 35064 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 35065 --- ---------- --------- --------- --------- 35066 Kr 1.15 112 5.0 590 35067 Grid pruning is: on 35068 Number of quadrature shells: 112 35069 Spatial weights used: Erf1 35070 35071 Convergence Information 35072 ----------------------- 35073 Convergence aids based upon iterative change in 35074 total energy or number of iterations. 35075 Levelshifting, if invoked, occurs when the 35076 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 35077 DIIS, if invoked, will attempt to extrapolate 35078 using up to (NFOCK): 10 stored Fock matrices. 35079 35080 Damping( 0%) Levelshifting(0.5) DIIS 35081 --------------- ------------------- --------------- 35082 dE on: start ASAP start 35083 dE off: 2 iters 30 iters 30 iters 35084 35085 35086 Screening Tolerance Information 35087 ------------------------------- 35088 Density screening/tol_rho: 1.00D-10 35089 AO Gaussian exp screening on grid/accAOfunc: 14 35090 CD Gaussian exp screening on grid/accCDfunc: 20 35091 XC Gaussian exp screening on grid/accXCfunc: 20 35092 Schwarz screening/accCoul: 1.00D-08 35093 35094 ================================== 35095 === Current Density Functional === 35096 ================================== 35097 35098 1.00000000 HCTH407P (AD Boese, A Chandra, JML Martin, D Marx, J.Chem.Phys. 119, 5965 (2003) doi:10.1063/1.1599338) 35099 35100 Superposition of Atomic Density Guess 35101 ------------------------------------- 35102 35103 Sum of atomic energies: -2751.43658543 35104 35105 Non-variational initial energy 35106 ------------------------------ 35107 35108 Total energy = -2751.436585 35109 1-e energy = -3827.731820 35110 2-e energy = 1076.295235 35111 HOMO = -0.525439 35112 LUMO = 0.441898 35113 35114 Time after variat. SCF: 73.8 35115 Time prior to 1st pass: 73.8 35116 35117 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 35118 Record size in doubles = 12289 No. of grid_pts per rec = 3070 35119 Max. records in memory = 7 Max. recs in file = 253312716 35120 35121 35122 Memory utilization after 1st SCF pass: 35123 Heap Space remaining (MW): 13.02 13016800 35124 Stack Space remaining (MW): 13.11 13106953 35125 35126 convergence iter energy DeltaE RMS-Dens Diis-err time 35127 ---------------- ----- ----------------- --------- --------- --------- ------ 35128 d= 0,ls=0.0,diis 1 -2754.7581477683 -2.75D+03 1.16D-02 1.28D+00 73.9 35129 d= 0,ls=0.0,diis 2 -2754.7618716873 -3.72D-03 7.61D-03 6.34D-03 74.0 35130 d= 0,ls=0.0,diis 3 -2754.7622019385 -3.30D-04 3.33D-03 5.00D-03 74.1 35131 d= 0,ls=0.0,diis 4 -2754.7629537616 -7.52D-04 8.66D-05 2.18D-06 74.2 35132 d= 0,ls=0.0,diis 5 -2754.7629541827 -4.21D-07 1.05D-06 3.50D-10 74.4 35133 35134 35135 Total DFT energy = -2754.762954182747 35136 One electron energy = -3828.895429586120 35137 Coulomb energy = 1171.084466301897 35138 Exchange-Corr. energy = -96.951990898525 35139 Nuclear repulsion energy = 0.000000000000 35140 35141 Numeric. integr. density = 35.999999988018 35142 35143 Total iterative time = 0.6s 35144 35145 35146 35147 DFT Final Molecular Orbital Analysis 35148 ------------------------------------ 35149 35150 Vector 8 Occ=2.000000D+00 E=-7.229843D+00 35151 MO Center= 1.3D-16, 4.6D-17, 9.7D-18, r^2= 9.7D-02 35152 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35153 ----- ------------ --------------- ----- ------------ --------------- 35154 10 0.853497 1 Kr py 11 -0.483630 1 Kr pz 35155 9 -0.479491 1 Kr px 7 -0.351467 1 Kr py 35156 8 0.199157 1 Kr pz 6 0.197453 1 Kr px 35157 35158 Vector 9 Occ=2.000000D+00 E=-7.229843D+00 35159 MO Center= -4.3D-17, 1.0D-16, 7.7D-17, r^2= 9.7D-02 35160 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35161 ----- ------------ --------------- ----- ------------ --------------- 35162 9 0.949357 1 Kr px 10 0.539329 1 Kr py 35163 6 -0.390942 1 Kr px 7 -0.222094 1 Kr py 35164 35165 Vector 10 Occ=2.000000D+00 E=-3.180694D+00 35166 MO Center= -3.8D-18, -9.4D-17, -2.6D-17, r^2= 1.1D-01 35167 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35168 ----- ------------ --------------- ----- ------------ --------------- 35169 22 1.673778 1 Kr dyz 19 0.378763 1 Kr dxy 35170 35171 Vector 11 Occ=2.000000D+00 E=-3.180694D+00 35172 MO Center= -3.5D-17, 3.2D-17, -3.2D-17, r^2= 1.1D-01 35173 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35174 ----- ------------ --------------- ----- ------------ --------------- 35175 20 -1.206414 1 Kr dxz 19 1.119277 1 Kr dxy 35176 18 0.268364 1 Kr dxx 23 -0.183884 1 Kr dzz 35177 22 -0.182513 1 Kr dyz 35178 35179 Vector 12 Occ=2.000000D+00 E=-3.180694D+00 35180 MO Center= -1.8D-17, 1.9D-17, 2.3D-17, r^2= 1.1D-01 35181 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35182 ----- ------------ --------------- ----- ------------ --------------- 35183 19 1.227761 1 Kr dxy 20 1.151539 1 Kr dxz 35184 22 -0.321939 1 Kr dyz 35185 35186 Vector 13 Occ=2.000000D+00 E=-3.180694D+00 35187 MO Center= 2.3D-17, -1.0D-17, 7.6D-17, r^2= 1.1D-01 35188 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35189 ----- ------------ --------------- ----- ------------ --------------- 35190 23 0.874069 1 Kr dzz 18 -0.780539 1 Kr dxx 35191 20 -0.345256 1 Kr dxz 19 0.251616 1 Kr dxy 35192 35193 Vector 14 Occ=2.000000D+00 E=-3.180694D+00 35194 MO Center= -3.6D-17, -3.9D-17, 8.7D-17, r^2= 1.1D-01 35195 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35196 ----- ------------ --------------- ----- ------------ --------------- 35197 21 0.980220 1 Kr dyy 18 -0.544510 1 Kr dxx 35198 23 -0.435710 1 Kr dzz 20 -0.254215 1 Kr dxz 35199 35200 Vector 15 Occ=2.000000D+00 E=-8.231001D-01 35201 MO Center= 1.9D-16, -3.8D-16, 1.4D-16, r^2= 8.1D-01 35202 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35203 ----- ------------ --------------- ----- ------------ --------------- 35204 4 0.690944 1 Kr s 3 0.475359 1 Kr s 35205 5 -0.430689 1 Kr s 2 0.175269 1 Kr s 35206 35207 Vector 16 Occ=2.000000D+00 E=-3.465542D-01 35208 MO Center= 4.4D-16, -1.1D-16, -9.2D-16, r^2= 1.2D+00 35209 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35210 ----- ------------ --------------- ----- ------------ --------------- 35211 14 0.730016 1 Kr pz 12 -0.483204 1 Kr px 35212 11 0.337793 1 Kr pz 9 -0.223588 1 Kr px 35213 17 0.212849 1 Kr pz 13 0.165882 1 Kr py 35214 35215 Vector 17 Occ=2.000000D+00 E=-3.465542D-01 35216 MO Center= -1.9D-17, -3.9D-16, 4.5D-17, r^2= 1.2D+00 35217 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35218 ----- ------------ --------------- ----- ------------ --------------- 35219 13 0.867708 1 Kr py 10 0.401505 1 Kr py 35220 16 0.252996 1 Kr py 12 0.189333 1 Kr px 35221 35222 Vector 18 Occ=2.000000D+00 E=-3.465542D-01 35223 MO Center= 5.0D-16, 1.3D-16, -5.1D-17, r^2= 1.2D+00 35224 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35225 ----- ------------ --------------- ----- ------------ --------------- 35226 12 0.724288 1 Kr px 14 0.505807 1 Kr pz 35227 9 0.335142 1 Kr px 11 0.234047 1 Kr pz 35228 15 0.211179 1 Kr px 35229 35230 Vector 19 Occ=0.000000D+00 E= 2.508560D-01 35231 MO Center= 6.3D-15, 1.5D-15, -1.2D-14, r^2= 3.6D+00 35232 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35233 ----- ------------ --------------- ----- ------------ --------------- 35234 17 1.140052 1 Kr pz 14 -0.984217 1 Kr pz 35235 15 -0.556903 1 Kr px 12 0.480779 1 Kr px 35236 11 -0.321509 1 Kr pz 9 0.157054 1 Kr px 35237 35238 Vector 20 Occ=0.000000D+00 E= 2.508560D-01 35239 MO Center= -3.7D-14, 1.1D-15, -1.8D-14, r^2= 3.6D+00 35240 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35241 ----- ------------ --------------- ----- ------------ --------------- 35242 15 1.144982 1 Kr px 12 -0.988473 1 Kr px 35243 17 0.557121 1 Kr pz 14 -0.480967 1 Kr pz 35244 9 -0.322899 1 Kr px 11 -0.157115 1 Kr pz 35245 35246 Vector 21 Occ=0.000000D+00 E= 2.508560D-01 35247 MO Center= -1.1D-15, 5.1D-14, 4.3D-15, r^2= 3.6D+00 35248 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35249 ----- ------------ --------------- ----- ------------ --------------- 35250 16 1.268599 1 Kr py 13 -1.095192 1 Kr py 35251 10 -0.357761 1 Kr py 35252 35253 Vector 22 Occ=0.000000D+00 E= 2.729932D-01 35254 MO Center= 3.2D-14, -5.2D-14, 2.5D-14, r^2= 2.8D+00 35255 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35256 ----- ------------ --------------- ----- ------------ --------------- 35257 5 3.524542 1 Kr s 4 1.899498 1 Kr s 35258 24 -0.695509 1 Kr dxx 27 -0.695509 1 Kr dyy 35259 29 -0.695509 1 Kr dzz 3 -0.307704 1 Kr s 35260 2 0.192106 1 Kr s 35261 35262 Vector 23 Occ=0.000000D+00 E= 4.539777D-01 35263 MO Center= -1.1D-16, -1.1D-15, 6.2D-16, r^2= 1.2D+00 35264 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35265 ----- ------------ --------------- ----- ------------ --------------- 35266 28 1.517351 1 Kr dyz 25 0.412583 1 Kr dxy 35267 29 -0.395824 1 Kr dzz 24 0.379597 1 Kr dxx 35268 22 -0.334022 1 Kr dyz 26 0.204396 1 Kr dxz 35269 35270 Vector 24 Occ=0.000000D+00 E= 4.539777D-01 35271 MO Center= -2.1D-16, 5.7D-16, -4.4D-16, r^2= 1.2D+00 35272 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35273 ----- ------------ --------------- ----- ------------ --------------- 35274 25 0.851087 1 Kr dxy 27 -0.843364 1 Kr dyy 35275 29 0.593164 1 Kr dzz 26 0.366741 1 Kr dxz 35276 24 0.250200 1 Kr dxx 19 -0.187354 1 Kr dxy 35277 21 0.185654 1 Kr dyy 35278 35279 Vector 25 Occ=0.000000D+00 E= 4.539777D-01 35280 MO Center= -6.4D-16, -3.1D-16, -3.9D-16, r^2= 1.2D+00 35281 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35282 ----- ------------ --------------- ----- ------------ --------------- 35283 28 0.871573 1 Kr dyz 24 -0.762524 1 Kr dxx 35284 29 0.724783 1 Kr dzz 25 -0.354840 1 Kr dxy 35285 22 -0.191863 1 Kr dyz 18 0.167858 1 Kr dxx 35286 23 -0.159550 1 Kr dzz 35287 35288 Vector 26 Occ=0.000000D+00 E= 4.539777D-01 35289 MO Center= -3.1D-16, 2.7D-17, 2.4D-16, r^2= 1.2D+00 35290 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35291 ----- ------------ --------------- ----- ------------ --------------- 35292 26 1.708820 1 Kr dxz 20 -0.376171 1 Kr dxz 35293 27 0.204971 1 Kr dyy 25 -0.194422 1 Kr dxy 35294 24 -0.173369 1 Kr dxx 35295 35296 Vector 27 Occ=0.000000D+00 E= 4.539777D-01 35297 MO Center= -2.0D-16, 4.0D-16, 8.6D-17, r^2= 1.2D+00 35298 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35299 ----- ------------ --------------- ----- ------------ --------------- 35300 25 1.434622 1 Kr dxy 27 0.532770 1 Kr dyy 35301 24 -0.469697 1 Kr dxx 19 -0.315810 1 Kr dxy 35302 28 -0.189336 1 Kr dyz 35303 35304 Vector 28 Occ=0.000000D+00 E= 1.714701D+00 35305 MO Center= 1.9D-16, -2.4D-16, 2.6D-16, r^2= 1.7D+00 35306 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35307 ----- ------------ --------------- ----- ------------ --------------- 35308 5 4.052774 1 Kr s 24 -1.976532 1 Kr dxx 35309 27 -1.976532 1 Kr dyy 29 -1.976532 1 Kr dzz 35310 3 -0.944097 1 Kr s 4 -0.505327 1 Kr s 35311 2 -0.159342 1 Kr s 35312 35313 ----------------------- 35314 Performance information 35315 ----------------------- 35316 35317 Timer overhead = 5.00D-07 seconds/call 35318 35319 Nr. of calls CPU time (s) Wall time (s) GFlops 35320 --------------- ------------------- ------------------------------ ------------------- 35321Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 35322dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.53E-4 2.54E-4 2.55E-4 5.10E-5 0.0 0.0 0.0 35323dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 35324dft: xc 5 5 5 0.56 0.56 0.57 0.57 0.57 0.57 0.11 0.0 0.0 0.0 35325dft:xcrho 45 50 55 3.70E-2 3.92E-2 4.20E-2 3.88E-2 4.08E-2 4.31E-2 7.83E-4 0.0 0.0 0.0 35326dft:tabcd 45 50 55 5.40E-2 5.77E-2 6.10E-2 5.57E-2 5.80E-2 6.01E-2 1.09E-3 0.0 0.0 0.0 35327dft:ebf 45 50 55 3.20E-2 3.55E-2 3.90E-2 3.49E-2 3.67E-2 3.84E-2 6.99E-4 0.0 0.0 0.0 35328dft:excf 45 50 55 3.40E-2 4.00E-2 4.50E-2 3.72E-2 3.92E-2 4.17E-2 7.58E-4 0.0 0.0 0.0 35329dft:diag 6 6 6 0.0 7.50E-4 1.00E-3 8.18E-4 8.19E-4 8.21E-4 1.37E-4 0.0 0.0 0.0 35330dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.92E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 35331dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 6.36E-4 6.37E-4 6.41E-4 1.28E-4 0.0 0.0 0.0 35332dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 2.13E-3 2.14E-3 2.14E-3 4.28E-4 0.0 0.0 0.0 35333dft:fockb 5 5 5 0.56 0.56 0.57 0.57 0.57 0.57 0.11 0.0 0.0 0.0 35334dft:dgemm 41 41 41 1.00E-3 2.00E-3 3.00E-3 1.61E-3 1.66E-3 1.67E-3 4.08E-5 0.0 0.0 0.0 35335dft:scfen 1 1 1 9.99E-4 2.75E-3 5.00E-3 4.49E-3 4.49E-3 4.49E-3 4.49E-3 0.0 0.0 0.0 35336dft:scf 1 1 1 0.70 0.70 0.70 0.71 0.71 0.71 0.71 0.0 0.0 0.0 35337dft:total 1 1 1 0.72 0.72 0.72 0.73 0.73 0.73 0.73 0.0 0.0 0.0 35338 35339 The average no. of pstat calls per process was 2.81D+02 35340 with a timing overhead of 1.40D-04s 35341 35342 35343 Task times cpu: 0.7s wall: 0.7s 35344 35345 35346 NWChem Input Module 35347 ------------------- 35348 35349 35350 35351 NWChem DFT Module 35352 ----------------- 35353 35354 35355 35356 35357 Summary of "ao basis" -> "ao basis" (cartesian) 35358 ------------------------------------------------------------------------------ 35359 Tag Description Shells Functions and Types 35360 ---------------- ------------------------------ ------ --------------------- 35361 Kr user specified 11 29 5s4p2d 35362 35363 35364 Caching 1-el integrals 35365 35366 General Information 35367 ------------------- 35368 SCF calculation type: DFT 35369 Wavefunction type: closed shell. 35370 No. of atoms : 1 35371 No. of electrons : 36 35372 Alpha electrons : 18 35373 Beta electrons : 18 35374 Charge : 0 35375 Spin multiplicity: 1 35376 Use of symmetry is: off; symmetry adaption is: off 35377 Maximum number of iterations: 30 35378 AO basis - number of functions: 29 35379 number of shells: 11 35380 Convergence on energy requested: 1.00D-06 35381 Convergence on density requested: 1.00D-05 35382 Convergence on gradient requested: 5.00D-04 35383 35384 XC Information 35385 -------------- 35386 Slater Exchange Functional 1.000 local 35387 VWN V Correlation Functional 1.000 local 35388 35389 Grid Information 35390 ---------------- 35391 Grid used for XC integration: medium 35392 Radial quadrature: Mura-Knowles 35393 Angular quadrature: Lebedev. 35394 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 35395 --- ---------- --------- --------- --------- 35396 Kr 1.15 112 5.0 590 35397 Grid pruning is: on 35398 Number of quadrature shells: 112 35399 Spatial weights used: Erf1 35400 35401 Convergence Information 35402 ----------------------- 35403 Convergence aids based upon iterative change in 35404 total energy or number of iterations. 35405 Levelshifting, if invoked, occurs when the 35406 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 35407 DIIS, if invoked, will attempt to extrapolate 35408 using up to (NFOCK): 10 stored Fock matrices. 35409 35410 Damping( 0%) Levelshifting(0.5) DIIS 35411 --------------- ------------------- --------------- 35412 dE on: start ASAP start 35413 dE off: 2 iters 30 iters 30 iters 35414 35415 35416 Screening Tolerance Information 35417 ------------------------------- 35418 Density screening/tol_rho: 1.00D-10 35419 AO Gaussian exp screening on grid/accAOfunc: 14 35420 CD Gaussian exp screening on grid/accCDfunc: 20 35421 XC Gaussian exp screening on grid/accXCfunc: 20 35422 Schwarz screening/accCoul: 1.00D-08 35423 35424 ================================== 35425 === Current Density Functional === 35426 ================================== 35427 35428 1.00000000 HCTHP14 (G Menconi, PJ Wilson, DJ Tozer, J.Chem.Phys. 114, 3958 (2001) doi:10.1063/1.1342776) 35429 35430 Superposition of Atomic Density Guess 35431 ------------------------------------- 35432 35433 Sum of atomic energies: -2751.43658543 35434 35435 Non-variational initial energy 35436 ------------------------------ 35437 35438 Total energy = -2751.436585 35439 1-e energy = -3827.731820 35440 2-e energy = 1076.295235 35441 HOMO = -0.525439 35442 LUMO = 0.441898 35443 35444 Time after variat. SCF: 74.5 35445 Time prior to 1st pass: 74.5 35446 35447 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 35448 Record size in doubles = 12289 No. of grid_pts per rec = 3070 35449 Max. records in memory = 7 Max. recs in file = 253312716 35450 35451 35452 Memory utilization after 1st SCF pass: 35453 Heap Space remaining (MW): 13.02 13016800 35454 Stack Space remaining (MW): 13.11 13106953 35455 35456 convergence iter energy DeltaE RMS-Dens Diis-err time 35457 ---------------- ----- ----------------- --------- --------- --------- ------ 35458 d= 0,ls=0.0,diis 1 -2753.2810371181 -2.75D+03 1.13D-02 1.83D+00 74.6 35459 d= 0,ls=0.0,diis 2 -2753.2867516918 -5.71D-03 6.00D-03 3.78D-03 74.8 35460 d= 0,ls=0.0,diis 3 -2753.2870194919 -2.68D-04 2.49D-03 2.86D-03 74.9 35461 d= 0,ls=0.0,diis 4 -2753.2874501427 -4.31D-04 9.89D-05 2.96D-06 75.0 35462 d= 0,ls=0.0,diis 5 -2753.2874506869 -5.44D-07 1.22D-06 4.16D-10 75.1 35463 35464 35465 Total DFT energy = -2753.287450686869 35466 One electron energy = -3828.404012814623 35467 Coulomb energy = 1170.561523604354 35468 Exchange-Corr. energy = -95.444961476599 35469 Nuclear repulsion energy = 0.000000000000 35470 35471 Numeric. integr. density = 35.999999987993 35472 35473 Total iterative time = 0.6s 35474 35475 35476 35477 DFT Final Molecular Orbital Analysis 35478 ------------------------------------ 35479 35480 Vector 8 Occ=2.000000D+00 E=-7.202090D+00 35481 MO Center= 1.0D-16, 2.2D-16, 2.5D-17, r^2= 9.7D-02 35482 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35483 ----- ------------ --------------- ----- ------------ --------------- 35484 10 1.056237 1 Kr py 7 -0.435685 1 Kr py 35485 9 0.207381 1 Kr px 11 -0.175032 1 Kr pz 35486 35487 Vector 9 Occ=2.000000D+00 E=-7.202090D+00 35488 MO Center= -6.4D-17, -7.8D-19, 6.3D-17, r^2= 9.7D-02 35489 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35490 ----- ------------ --------------- ----- ------------ --------------- 35491 11 1.076277 1 Kr pz 8 -0.443952 1 Kr pz 35492 10 0.168516 1 Kr py 35493 35494 Vector 10 Occ=2.000000D+00 E=-3.162468D+00 35495 MO Center= 1.3D-17, 3.1D-18, -1.1D-16, r^2= 1.1D-01 35496 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35497 ----- ------------ --------------- ----- ------------ --------------- 35498 20 1.716863 1 Kr dxz 35499 35500 Vector 11 Occ=2.000000D+00 E=-3.162468D+00 35501 MO Center= -7.5D-18, 4.8D-18, -3.0D-18, r^2= 1.1D-01 35502 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35503 ----- ------------ --------------- ----- ------------ --------------- 35504 22 1.241558 1 Kr dyz 19 1.189343 1 Kr dxy 35505 35506 Vector 12 Occ=2.000000D+00 E=-3.162468D+00 35507 MO Center= -1.5D-16, -1.0D-16, 1.6D-16, r^2= 1.1D-01 35508 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35509 ----- ------------ --------------- ----- ------------ --------------- 35510 19 1.228301 1 Kr dxy 22 -1.175839 1 Kr dyz 35511 18 -0.152451 1 Kr dxx 35512 35513 Vector 13 Occ=2.000000D+00 E=-3.162468D+00 35514 MO Center= -4.4D-17, 8.3D-17, -5.5D-17, r^2= 1.1D-01 35515 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35516 ----- ------------ --------------- ----- ------------ --------------- 35517 23 0.984845 1 Kr dzz 21 -0.594991 1 Kr dyy 35518 18 -0.389854 1 Kr dxx 35519 35520 Vector 14 Occ=2.000000D+00 E=-3.162468D+00 35521 MO Center= 1.2D-16, -1.3D-16, -1.7D-17, r^2= 1.1D-01 35522 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35523 ----- ------------ --------------- ----- ------------ --------------- 35524 18 0.901500 1 Kr dxx 21 -0.789991 1 Kr dyy 35525 19 0.193597 1 Kr dxy 22 -0.166225 1 Kr dyz 35526 35527 Vector 15 Occ=2.000000D+00 E=-8.459619D-01 35528 MO Center= 2.7D-16, 2.0D-16, 4.8D-17, r^2= 8.2D-01 35529 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35530 ----- ------------ --------------- ----- ------------ --------------- 35531 4 0.685412 1 Kr s 3 0.483422 1 Kr s 35532 5 -0.437683 1 Kr s 2 0.175294 1 Kr s 35533 35534 Vector 16 Occ=2.000000D+00 E=-3.695655D-01 35535 MO Center= 1.7D-15, -3.4D-16, 5.0D-16, r^2= 1.2D+00 35536 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35537 ----- ------------ --------------- ----- ------------ --------------- 35538 14 0.830396 1 Kr pz 11 0.386292 1 Kr pz 35539 13 -0.320880 1 Kr py 17 0.242455 1 Kr pz 35540 35541 Vector 17 Occ=2.000000D+00 E=-3.695655D-01 35542 MO Center= 6.0D-16, 2.1D-15, 5.6D-16, r^2= 1.2D+00 35543 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35544 ----- ------------ --------------- ----- ------------ --------------- 35545 13 0.825992 1 Kr py 10 0.384243 1 Kr py 35546 14 0.315100 1 Kr pz 16 0.241169 1 Kr py 35547 35548 Vector 18 Occ=2.000000D+00 E=-3.695655D-01 35549 MO Center= -2.8D-16, 7.9D-16, -1.1D-15, r^2= 1.2D+00 35550 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35551 ----- ------------ --------------- ----- ------------ --------------- 35552 12 0.883510 1 Kr px 9 0.411000 1 Kr px 35553 15 0.257963 1 Kr px 35554 35555 Vector 19 Occ=0.000000D+00 E= 2.414957D-01 35556 MO Center= -1.8D-13, 9.9D-15, 1.4D-14, r^2= 3.6D+00 35557 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35558 ----- ------------ --------------- ----- ------------ --------------- 35559 15 1.267590 1 Kr px 12 -1.094581 1 Kr px 35560 9 -0.359199 1 Kr px 35561 35562 Vector 20 Occ=0.000000D+00 E= 2.414957D-01 35563 MO Center= -2.4D-15, 3.9D-14, -4.9D-14, r^2= 3.6D+00 35564 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35565 ----- ------------ --------------- ----- ------------ --------------- 35566 17 0.997481 1 Kr pz 14 -0.861338 1 Kr pz 35567 16 -0.790876 1 Kr py 13 0.682932 1 Kr py 35568 11 -0.282658 1 Kr pz 10 0.224112 1 Kr py 35569 35570 Vector 21 Occ=0.000000D+00 E= 2.414957D-01 35571 MO Center= -1.4D-14, -1.2D-13, -9.8D-14, r^2= 3.6D+00 35572 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35573 ----- ------------ --------------- ----- ------------ --------------- 35574 16 0.995711 1 Kr py 13 -0.859809 1 Kr py 35575 17 0.785261 1 Kr pz 14 -0.678084 1 Kr pz 35576 10 -0.282156 1 Kr py 11 -0.222521 1 Kr pz 35577 35578 Vector 22 Occ=0.000000D+00 E= 2.462416D-01 35579 MO Center= 1.9D-13, 7.5D-14, 1.3D-13, r^2= 2.7D+00 35580 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35581 ----- ------------ --------------- ----- ------------ --------------- 35582 5 3.499761 1 Kr s 4 1.904388 1 Kr s 35583 24 -0.683848 1 Kr dxx 27 -0.683848 1 Kr dyy 35584 29 -0.683848 1 Kr dzz 3 -0.302081 1 Kr s 35585 2 0.194175 1 Kr s 35586 35587 Vector 23 Occ=0.000000D+00 E= 4.304563D-01 35588 MO Center= -2.8D-16, -2.6D-16, 3.8D-17, r^2= 1.2D+00 35589 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35590 ----- ------------ --------------- ----- ------------ --------------- 35591 28 1.375743 1 Kr dyz 26 0.848059 1 Kr dxz 35592 24 -0.388698 1 Kr dxx 22 -0.306395 1 Kr dyz 35593 27 0.242011 1 Kr dyy 25 -0.204366 1 Kr dxy 35594 20 -0.188873 1 Kr dxz 35595 35596 Vector 24 Occ=0.000000D+00 E= 4.304563D-01 35597 MO Center= 6.7D-16, 6.1D-16, 4.2D-16, r^2= 1.2D+00 35598 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35599 ----- ------------ --------------- ----- ------------ --------------- 35600 26 1.453182 1 Kr dxz 28 -0.718459 1 Kr dyz 35601 25 0.648029 1 Kr dxy 20 -0.323641 1 Kr dxz 35602 22 0.160010 1 Kr dyz 35603 35604 Vector 25 Occ=0.000000D+00 E= 4.304563D-01 35605 MO Center= 2.7D-16, -4.7D-16, -3.1D-16, r^2= 1.2D+00 35606 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35607 ----- ------------ --------------- ----- ------------ --------------- 35608 27 0.930045 1 Kr dyy 25 -0.525489 1 Kr dxy 35609 29 -0.516878 1 Kr dzz 28 -0.476448 1 Kr dyz 35610 24 -0.413167 1 Kr dxx 21 -0.207132 1 Kr dyy 35611 35612 Vector 26 Occ=0.000000D+00 E= 4.304563D-01 35613 MO Center= -1.5D-15, -2.7D-15, 1.6D-16, r^2= 1.2D+00 35614 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35615 ----- ------------ --------------- ----- ------------ --------------- 35616 25 1.537997 1 Kr dxy 26 -0.524842 1 Kr dxz 35617 28 0.365857 1 Kr dyz 19 -0.342531 1 Kr dxy 35618 27 0.337038 1 Kr dyy 24 -0.179152 1 Kr dxx 35619 29 -0.157886 1 Kr dzz 35620 35621 Vector 27 Occ=0.000000D+00 E= 4.304563D-01 35622 MO Center= 3.6D-16, -1.8D-16, 6.9D-16, r^2= 1.2D+00 35623 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35624 ----- ------------ --------------- ----- ------------ --------------- 35625 29 -0.839218 1 Kr dzz 24 0.820139 1 Kr dxx 35626 28 0.588454 1 Kr dyz 23 0.186904 1 Kr dzz 35627 18 -0.182655 1 Kr dxx 35628 35629 Vector 28 Occ=0.000000D+00 E= 1.700485D+00 35630 MO Center= 3.9D-16, 1.5D-16, 1.0D-16, r^2= 1.7D+00 35631 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35632 ----- ------------ --------------- ----- ------------ --------------- 35633 5 4.071857 1 Kr s 24 -1.979669 1 Kr dxx 35634 27 -1.979669 1 Kr dyy 29 -1.979669 1 Kr dzz 35635 3 -0.954979 1 Kr s 4 -0.492491 1 Kr s 35636 2 -0.158314 1 Kr s 35637 35638 ----------------------- 35639 Performance information 35640 ----------------------- 35641 35642 Timer overhead = 3.00D-07 seconds/call 35643 35644 Nr. of calls CPU time (s) Wall time (s) GFlops 35645 --------------- ------------------- ------------------------------ ------------------- 35646Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 35647dft: 1-e 5 5 5 0.0 0.0 0.0 2.49E-4 2.50E-4 2.51E-4 5.02E-5 0.0 0.0 0.0 35648dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 35649dft: xc 5 5 5 0.57 0.57 0.57 0.57 0.57 0.57 0.11 0.0 0.0 0.0 35650dft:xcrho 45 50 55 4.10E-2 4.25E-2 4.40E-2 3.99E-2 4.14E-2 4.33E-2 7.88E-4 0.0 0.0 0.0 35651dft:tabcd 45 50 55 5.30E-2 5.87E-2 6.40E-2 5.58E-2 5.84E-2 6.17E-2 1.12E-3 0.0 0.0 0.0 35652dft:ebf 45 50 55 3.10E-2 3.52E-2 4.00E-2 3.52E-2 3.69E-2 3.86E-2 7.01E-4 0.0 0.0 0.0 35653dft:excf 45 50 55 3.30E-2 3.82E-2 4.30E-2 3.71E-2 3.92E-2 4.07E-2 7.40E-4 0.0 0.0 0.0 35654dft:diag 6 6 6 1.00E-3 1.75E-3 2.00E-3 8.26E-4 8.29E-4 8.30E-4 1.38E-4 0.0 0.0 0.0 35655dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.93E-5 4.08E-5 8.15E-6 0.0 0.0 0.0 35656dft:bld12 5 5 5 0.0 7.50E-4 1.00E-3 6.33E-4 6.35E-4 6.36E-4 1.27E-4 0.0 0.0 0.0 35657dft:diis 5 5 5 1.00E-3 1.50E-3 2.00E-3 2.13E-3 2.13E-3 2.13E-3 4.26E-4 0.0 0.0 0.0 35658dft:fockb 5 5 5 0.57 0.57 0.57 0.57 0.57 0.57 0.11 0.0 0.0 0.0 35659dft:dgemm 41 41 41 3.00E-3 3.25E-3 4.00E-3 1.62E-3 1.67E-3 1.69E-3 4.12E-5 0.0 0.0 0.0 35660dft:scfen 1 1 1 9.99E-4 2.25E-3 4.00E-3 4.38E-3 4.38E-3 4.38E-3 4.38E-3 0.0 0.0 0.0 35661dft:scf 1 1 1 0.70 0.70 0.70 0.71 0.71 0.71 0.71 0.0 0.0 0.0 35662dft:total 1 1 1 0.72 0.72 0.72 0.73 0.73 0.73 0.73 0.0 0.0 0.0 35663 35664 The average no. of pstat calls per process was 2.81D+02 35665 with a timing overhead of 8.43D-05s 35666 35667 35668 Task times cpu: 0.7s wall: 0.7s 35669 35670 35671 NWChem Input Module 35672 ------------------- 35673 35674 35675 35676 NWChem DFT Module 35677 ----------------- 35678 35679 35680 35681 35682 Summary of "ao basis" -> "ao basis" (cartesian) 35683 ------------------------------------------------------------------------------ 35684 Tag Description Shells Functions and Types 35685 ---------------- ------------------------------ ------ --------------------- 35686 Kr user specified 11 29 5s4p2d 35687 35688 35689 Caching 1-el integrals 35690 35691 General Information 35692 ------------------- 35693 SCF calculation type: DFT 35694 Wavefunction type: closed shell. 35695 No. of atoms : 1 35696 No. of electrons : 36 35697 Alpha electrons : 18 35698 Beta electrons : 18 35699 Charge : 0 35700 Spin multiplicity: 1 35701 Use of symmetry is: off; symmetry adaption is: off 35702 Maximum number of iterations: 30 35703 AO basis - number of functions: 29 35704 number of shells: 11 35705 Convergence on energy requested: 1.00D-06 35706 Convergence on density requested: 1.00D-05 35707 Convergence on gradient requested: 5.00D-04 35708 35709 XC Information 35710 -------------- 35711 Slater Exchange Functional 1.000 local 35712 VWN V Correlation Functional 1.000 local 35713 35714 Grid Information 35715 ---------------- 35716 Grid used for XC integration: medium 35717 Radial quadrature: Mura-Knowles 35718 Angular quadrature: Lebedev. 35719 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 35720 --- ---------- --------- --------- --------- 35721 Kr 1.15 112 5.0 590 35722 Grid pruning is: on 35723 Number of quadrature shells: 112 35724 Spatial weights used: Erf1 35725 35726 Convergence Information 35727 ----------------------- 35728 Convergence aids based upon iterative change in 35729 total energy or number of iterations. 35730 Levelshifting, if invoked, occurs when the 35731 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 35732 DIIS, if invoked, will attempt to extrapolate 35733 using up to (NFOCK): 10 stored Fock matrices. 35734 35735 Damping( 0%) Levelshifting(0.5) DIIS 35736 --------------- ------------------- --------------- 35737 dE on: start ASAP start 35738 dE off: 2 iters 30 iters 30 iters 35739 35740 35741 Screening Tolerance Information 35742 ------------------------------- 35743 Density screening/tol_rho: 1.00D-10 35744 AO Gaussian exp screening on grid/accAOfunc: 14 35745 CD Gaussian exp screening on grid/accCDfunc: 20 35746 XC Gaussian exp screening on grid/accXCfunc: 20 35747 Schwarz screening/accCoul: 1.00D-08 35748 35749 ================================== 35750 === Current Density Functional === 35751 ================================== 35752 35753 1.00000000 PKZB (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) 35754 35755 Superposition of Atomic Density Guess 35756 ------------------------------------- 35757 35758 Sum of atomic energies: -2751.43658543 35759 35760 Non-variational initial energy 35761 ------------------------------ 35762 35763 Total energy = -2751.436585 35764 1-e energy = -3827.731820 35765 2-e energy = 1076.295235 35766 HOMO = -0.525439 35767 LUMO = 0.441898 35768 35769 Time after variat. SCF: 75.2 35770 Time prior to 1st pass: 75.2 35771 35772 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 35773 Record size in doubles = 12289 No. of grid_pts per rec = 3070 35774 Max. records in memory = 7 Max. recs in file = 253312716 35775 35776 35777 Memory utilization after 1st SCF pass: 35778 Heap Space remaining (MW): 13.02 13016800 35779 Stack Space remaining (MW): 13.11 13106953 35780 35781 convergence iter energy DeltaE RMS-Dens Diis-err time 35782 ---------------- ----- ----------------- --------- --------- --------- ------ 35783 d= 0,ls=0.0,diis 1 -2751.7246103560 -2.75D+03 8.28D-03 6.43D-01 75.4 35784 d= 0,ls=0.0,diis 2 -2751.7291850996 -4.57D-03 1.62D-03 1.13D-03 75.5 35785 d= 0,ls=0.0,diis 3 -2751.7292587362 -7.36D-05 6.96D-04 7.40D-05 75.6 35786 d= 0,ls=0.0,diis 4 -2751.7292693005 -1.06D-05 2.23D-04 2.53D-05 75.8 35787 d= 0,ls=0.0,diis 5 -2751.7292726681 -3.37D-06 1.32D-07 2.87D-11 75.9 35788 d= 0,ls=0.0,diis 6 -2751.7292726681 -4.55D-13 3.44D-09 5.96D-15 76.0 35789 35790 35791 Total DFT energy = -2751.729272668125 35792 One electron energy = -3827.510609769090 35793 Coulomb energy = 1169.633553994892 35794 Exchange-Corr. energy = -93.852216893927 35795 Nuclear repulsion energy = 0.000000000000 35796 35797 Numeric. integr. density = 35.999999987458 35798 35799 Total iterative time = 0.8s 35800 35801 35802 35803 DFT Final Molecular Orbital Analysis 35804 ------------------------------------ 35805 35806 Vector 8 Occ=2.000000D+00 E=-7.141016D+00 35807 MO Center= 1.5D-16, -1.2D-16, 2.7D-16, r^2= 9.7D-02 35808 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35809 ----- ------------ --------------- ----- ------------ --------------- 35810 10 0.863560 1 Kr py 11 0.660998 1 Kr pz 35811 7 -0.356283 1 Kr py 8 -0.272711 1 Kr pz 35812 35813 Vector 9 Occ=2.000000D+00 E=-7.141016D+00 35814 MO Center= -3.6D-17, 1.4D-16, 1.5D-16, r^2= 9.7D-02 35815 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35816 ----- ------------ --------------- ----- ------------ --------------- 35817 11 0.854692 1 Kr pz 10 -0.665359 1 Kr py 35818 8 -0.352625 1 Kr pz 7 0.274510 1 Kr py 35819 35820 Vector 10 Occ=2.000000D+00 E=-3.080278D+00 35821 MO Center= -2.6D-17, -4.7D-18, 4.1D-17, r^2= 1.1D-01 35822 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35823 ----- ------------ --------------- ----- ------------ --------------- 35824 20 1.632488 1 Kr dxz 22 -0.333781 1 Kr dyz 35825 21 0.219266 1 Kr dyy 18 -0.197030 1 Kr dxx 35826 35827 Vector 11 Occ=2.000000D+00 E=-3.080278D+00 35828 MO Center= -1.2D-17, 5.6D-17, -5.9D-17, r^2= 1.1D-01 35829 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35830 ----- ------------ --------------- ----- ------------ --------------- 35831 22 1.532881 1 Kr dyz 19 0.549838 1 Kr dxy 35832 20 0.434663 1 Kr dxz 21 -0.189470 1 Kr dyy 35833 35834 Vector 12 Occ=2.000000D+00 E=-3.080278D+00 35835 MO Center= -6.7D-17, -9.8D-17, 3.0D-17, r^2= 1.1D-01 35836 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35837 ----- ------------ --------------- ----- ------------ --------------- 35838 19 1.621543 1 Kr dxy 22 -0.496688 1 Kr dyz 35839 21 0.152351 1 Kr dyy 35840 35841 Vector 13 Occ=2.000000D+00 E=-3.080278D+00 35842 MO Center= -2.4D-17, -1.0D-16, -4.0D-17, r^2= 1.1D-01 35843 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35844 ----- ------------ --------------- ----- ------------ --------------- 35845 21 0.894009 1 Kr dyy 18 -0.667100 1 Kr dxx 35846 22 0.501920 1 Kr dyz 20 -0.313117 1 Kr dxz 35847 23 -0.226909 1 Kr dzz 35848 35849 Vector 14 Occ=2.000000D+00 E=-3.080278D+00 35850 MO Center= -4.7D-17, 1.3D-17, -1.1D-16, r^2= 1.1D-01 35851 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35852 ----- ------------ --------------- ----- ------------ --------------- 35853 23 0.965732 1 Kr dzz 18 -0.681983 1 Kr dxx 35854 21 -0.283750 1 Kr dyy 35855 35856 Vector 15 Occ=2.000000D+00 E=-8.145787D-01 35857 MO Center= 8.9D-17, 4.8D-16, -3.4D-16, r^2= 8.3D-01 35858 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35859 ----- ------------ --------------- ----- ------------ --------------- 35860 4 0.668611 1 Kr s 3 0.475201 1 Kr s 35861 5 -0.434398 1 Kr s 2 0.172731 1 Kr s 35862 35863 Vector 16 Occ=2.000000D+00 E=-3.386996D-01 35864 MO Center= -1.1D-15, 4.9D-17, -2.5D-16, r^2= 1.2D+00 35865 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35866 ----- ------------ --------------- ----- ------------ --------------- 35867 14 0.812556 1 Kr pz 11 0.379080 1 Kr pz 35868 12 0.350689 1 Kr px 17 0.243829 1 Kr pz 35869 9 0.163606 1 Kr px 35870 35871 Vector 17 Occ=2.000000D+00 E=-3.386996D-01 35872 MO Center= -4.0D-17, 3.4D-15, 3.1D-15, r^2= 1.2D+00 35873 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35874 ----- ------------ --------------- ----- ------------ --------------- 35875 12 0.662528 1 Kr px 13 -0.526738 1 Kr py 35876 9 0.309088 1 Kr px 14 -0.261300 1 Kr pz 35877 10 -0.245738 1 Kr py 15 0.198809 1 Kr px 35878 16 -0.158062 1 Kr py 35879 35880 Vector 18 Occ=2.000000D+00 E=-3.386996D-01 35881 MO Center= 1.4D-15, -2.0D-16, -7.4D-16, r^2= 1.2D+00 35882 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35883 ----- ------------ --------------- ----- ------------ --------------- 35884 13 0.711179 1 Kr py 12 0.471962 1 Kr px 35885 10 0.331785 1 Kr py 14 -0.236959 1 Kr pz 35886 9 0.220184 1 Kr px 16 0.213408 1 Kr py 35887 35888 Vector 19 Occ=0.000000D+00 E= 2.903240D-01 35889 MO Center= 4.9D-16, 2.2D-16, 3.1D-15, r^2= 3.6D+00 35890 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35891 ----- ------------ --------------- ----- ------------ --------------- 35892 17 1.259595 1 Kr pz 14 -1.092647 1 Kr pz 35893 11 -0.359386 1 Kr pz 15 -0.162201 1 Kr px 35894 35895 Vector 20 Occ=0.000000D+00 E= 2.903240D-01 35896 MO Center= 5.4D-14, -6.5D-15, 5.5D-15, r^2= 3.6D+00 35897 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35898 ----- ------------ --------------- ----- ------------ --------------- 35899 15 1.254983 1 Kr px 12 -1.088646 1 Kr px 35900 9 -0.358071 1 Kr px 17 0.152949 1 Kr pz 35901 35902 Vector 21 Occ=0.000000D+00 E= 2.903240D-01 35903 MO Center= -4.4D-15, -4.5D-14, -3.1D-15, r^2= 3.6D+00 35904 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35905 ----- ------------ --------------- ----- ------------ --------------- 35906 16 1.261956 1 Kr py 13 -1.094695 1 Kr py 35907 10 -0.360060 1 Kr py 35908 35909 Vector 22 Occ=0.000000D+00 E= 3.021014D-01 35910 MO Center= -4.9D-14, 5.0D-14, -6.4D-15, r^2= 2.7D+00 35911 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35912 ----- ------------ --------------- ----- ------------ --------------- 35913 5 3.485267 1 Kr s 4 1.910304 1 Kr s 35914 24 -0.678476 1 Kr dxx 27 -0.678476 1 Kr dyy 35915 29 -0.678476 1 Kr dzz 3 -0.294303 1 Kr s 35916 2 0.195457 1 Kr s 35917 35918 Vector 23 Occ=0.000000D+00 E= 4.673803D-01 35919 MO Center= -2.4D-16, 4.7D-16, -7.6D-16, r^2= 1.2D+00 35920 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35921 ----- ------------ --------------- ----- ------------ --------------- 35922 25 1.276475 1 Kr dxy 26 -1.000195 1 Kr dxz 35923 24 -0.376839 1 Kr dxx 19 -0.287114 1 Kr dxy 35924 28 0.233606 1 Kr dyz 20 0.224971 1 Kr dxz 35925 29 0.224461 1 Kr dzz 27 0.152378 1 Kr dyy 35926 35927 Vector 24 Occ=0.000000D+00 E= 4.673803D-01 35928 MO Center= -1.3D-15, 1.2D-16, -6.1D-16, r^2= 1.2D+00 35929 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35930 ----- ------------ --------------- ----- ------------ --------------- 35931 24 0.897765 1 Kr dxx 25 0.570155 1 Kr dxy 35932 28 0.561771 1 Kr dyz 29 -0.533593 1 Kr dzz 35933 27 -0.364172 1 Kr dyy 18 -0.201932 1 Kr dxx 35934 26 -0.168097 1 Kr dxz 35935 35936 Vector 25 Occ=0.000000D+00 E= 4.673803D-01 35937 MO Center= -8.4D-16, 2.4D-17, 1.8D-15, r^2= 1.2D+00 35938 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35939 ----- ------------ --------------- ----- ------------ --------------- 35940 28 1.011515 1 Kr dyz 27 0.787657 1 Kr dyy 35941 29 -0.525228 1 Kr dzz 26 0.401634 1 Kr dxz 35942 24 -0.262428 1 Kr dxx 22 -0.227517 1 Kr dyz 35943 21 -0.177165 1 Kr dyy 35944 35945 Vector 26 Occ=0.000000D+00 E= 4.673803D-01 35946 MO Center= -8.4D-17, -3.9D-16, 4.2D-16, r^2= 1.2D+00 35947 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35948 ----- ------------ --------------- ----- ------------ --------------- 35949 28 1.276754 1 Kr dyz 29 0.640782 1 Kr dzz 35950 27 -0.507684 1 Kr dyy 22 -0.287177 1 Kr dyz 35951 26 0.262730 1 Kr dxz 25 -0.210525 1 Kr dxy 35952 35953 Vector 27 Occ=0.000000D+00 E= 4.673803D-01 35954 MO Center= 1.7D-15, -1.7D-15, -1.5D-15, r^2= 1.2D+00 35955 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35956 ----- ------------ --------------- ----- ------------ --------------- 35957 26 1.362566 1 Kr dxz 25 1.056390 1 Kr dxy 35958 20 -0.306478 1 Kr dxz 28 -0.303558 1 Kr dyz 35959 19 -0.237611 1 Kr dxy 35960 35961 Vector 28 Occ=0.000000D+00 E= 1.772134D+00 35962 MO Center= -2.7D-16, 2.1D-16, -3.4D-17, r^2= 1.7D+00 35963 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35964 ----- ------------ --------------- ----- ------------ --------------- 35965 5 4.084789 1 Kr s 24 -1.981457 1 Kr dxx 35966 27 -1.981457 1 Kr dyy 29 -1.981457 1 Kr dzz 35967 3 -0.959602 1 Kr s 4 -0.491736 1 Kr s 35968 2 -0.158397 1 Kr s 35969 35970 ----------------------- 35971 Performance information 35972 ----------------------- 35973 35974 Timer overhead = 2.00D-07 seconds/call 35975 35976 Nr. of calls CPU time (s) Wall time (s) GFlops 35977 --------------- ------------------- ------------------------------ ------------------- 35978Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 35979dft: 1-e 6 6 6 9.99E-4 9.99E-4 1.00E-3 3.04E-4 3.06E-4 3.08E-4 5.14E-5 0.0 0.0 0.0 35980dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 35981dft: xc 6 6 6 0.74 0.74 0.74 0.75 0.75 0.75 0.12 0.0 0.0 0.0 35982dft:xcrho 48 60 66 0.11 0.12 0.12 0.11 0.12 0.12 1.79E-3 0.0 0.0 0.0 35983dft:tabcd 48 60 66 6.70E-2 7.22E-2 8.00E-2 7.14E-2 7.35E-2 7.74E-2 1.17E-3 0.0 0.0 0.0 35984dft:ebf 48 60 66 4.30E-2 4.45E-2 4.80E-2 4.12E-2 4.41E-2 4.67E-2 7.08E-4 0.0 0.0 0.0 35985dft:excf 48 60 66 3.80E-2 4.22E-2 4.70E-2 3.99E-2 4.26E-2 4.49E-2 6.81E-4 0.0 0.0 0.0 35986dft:diag 7 7 7 9.99E-4 1.00E-3 1.00E-3 9.52E-4 9.53E-4 9.55E-4 1.36E-4 0.0 0.0 0.0 35987dft:vcoul 6 6 6 0.0 0.0 0.0 4.72E-5 4.96E-5 5.20E-5 8.66E-6 0.0 0.0 0.0 35988dft:bld12 6 6 6 0.0 0.0 0.0 7.60E-4 7.61E-4 7.65E-4 1.27E-4 0.0 0.0 0.0 35989dft:diis 6 6 6 2.00E-3 2.00E-3 2.00E-3 2.56E-3 2.56E-3 2.56E-3 4.27E-4 0.0 0.0 0.0 35990dft:fockb 6 6 6 0.74 0.75 0.75 0.75 0.75 0.75 0.12 0.0 0.0 0.0 35991dft:dgemm 49 49 49 2.00E-3 2.00E-3 2.00E-3 1.92E-3 1.98E-3 2.00E-3 4.09E-5 0.0 0.0 0.0 35992dft:scfen 1 1 1 1.00E-3 2.50E-3 4.00E-3 4.49E-3 4.49E-3 4.49E-3 4.49E-3 0.0 0.0 0.0 35993dft:scf 1 1 1 0.88 0.88 0.88 0.89 0.89 0.89 0.89 0.0 0.0 0.0 35994dft:total 1 1 1 0.90 0.90 0.91 0.91 0.91 0.91 0.91 0.0 0.0 0.0 35995 35996 The average no. of pstat calls per process was 3.36D+02 35997 with a timing overhead of 6.72D-05s 35998 35999 36000 Task times cpu: 0.9s wall: 0.9s 36001 36002 36003 NWChem Input Module 36004 ------------------- 36005 36006 36007 36008 NWChem DFT Module 36009 ----------------- 36010 36011 36012 36013 36014 Summary of "ao basis" -> "ao basis" (cartesian) 36015 ------------------------------------------------------------------------------ 36016 Tag Description Shells Functions and Types 36017 ---------------- ------------------------------ ------ --------------------- 36018 Kr user specified 11 29 5s4p2d 36019 36020 36021 Caching 1-el integrals 36022 36023 General Information 36024 ------------------- 36025 SCF calculation type: DFT 36026 Wavefunction type: closed shell. 36027 No. of atoms : 1 36028 No. of electrons : 36 36029 Alpha electrons : 18 36030 Beta electrons : 18 36031 Charge : 0 36032 Spin multiplicity: 1 36033 Use of symmetry is: off; symmetry adaption is: off 36034 Maximum number of iterations: 30 36035 AO basis - number of functions: 29 36036 number of shells: 11 36037 Convergence on energy requested: 1.00D-06 36038 Convergence on density requested: 1.00D-05 36039 Convergence on gradient requested: 5.00D-04 36040 36041 XC Information 36042 -------------- 36043 Slater Exchange Functional 1.000 local 36044 VWN V Correlation Functional 1.000 local 36045 36046 Grid Information 36047 ---------------- 36048 Grid used for XC integration: medium 36049 Radial quadrature: Mura-Knowles 36050 Angular quadrature: Lebedev. 36051 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 36052 --- ---------- --------- --------- --------- 36053 Kr 1.15 112 5.0 590 36054 Grid pruning is: on 36055 Number of quadrature shells: 112 36056 Spatial weights used: Erf1 36057 36058 Convergence Information 36059 ----------------------- 36060 Convergence aids based upon iterative change in 36061 total energy or number of iterations. 36062 Levelshifting, if invoked, occurs when the 36063 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 36064 DIIS, if invoked, will attempt to extrapolate 36065 using up to (NFOCK): 10 stored Fock matrices. 36066 36067 Damping( 0%) Levelshifting(0.5) DIIS 36068 --------------- ------------------- --------------- 36069 dE on: start ASAP start 36070 dE off: 2 iters 30 iters 30 iters 36071 36072 36073 Screening Tolerance Information 36074 ------------------------------- 36075 Density screening/tol_rho: 1.00D-10 36076 AO Gaussian exp screening on grid/accAOfunc: 14 36077 CD Gaussian exp screening on grid/accCDfunc: 20 36078 XC Gaussian exp screening on grid/accXCfunc: 20 36079 Schwarz screening/accCoul: 1.00D-08 36080 36081 ================================== 36082 === Current Density Functional === 36083 ================================== 36084 36085 1.00000000 TPSS (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) 36086 36087 Superposition of Atomic Density Guess 36088 ------------------------------------- 36089 36090 Sum of atomic energies: -2751.43658543 36091 36092 Non-variational initial energy 36093 ------------------------------ 36094 36095 Total energy = -2751.436585 36096 1-e energy = -3827.731820 36097 2-e energy = 1076.295235 36098 HOMO = -0.525439 36099 LUMO = 0.441898 36100 36101 Time after variat. SCF: 76.2 36102 Time prior to 1st pass: 76.2 36103 36104 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 36105 Record size in doubles = 12289 No. of grid_pts per rec = 3070 36106 Max. records in memory = 7 Max. recs in file = 253312716 36107 36108 36109 Memory utilization after 1st SCF pass: 36110 Heap Space remaining (MW): 13.02 13016800 36111 Stack Space remaining (MW): 13.11 13106953 36112 36113 convergence iter energy DeltaE RMS-Dens Diis-err time 36114 ---------------- ----- ----------------- --------- --------- --------- ------ 36115 d= 0,ls=0.0,diis 1 -2753.1304544412 -2.75D+03 7.86D-03 2.39D-01 76.3 36116 d= 0,ls=0.0,diis 2 -2753.1352702874 -4.82D-03 1.46D-03 1.26D-03 76.4 36117 d= 0,ls=0.0,diis 3 -2753.1353496193 -7.93D-05 5.56D-04 4.38D-05 76.5 36118 d= 0,ls=0.0,diis 4 -2753.1353553199 -5.70D-06 1.94D-04 1.84D-05 76.7 36119 d= 0,ls=0.0,diis 5 -2753.1353578335 -2.51D-06 2.13D-07 4.41D-11 76.8 36120 d= 0,ls=0.0,diis 6 -2753.1353578336 -7.28D-12 3.56D-09 6.91D-15 76.9 36121 36122 36123 Total DFT energy = -2753.135357833553 36124 One electron energy = -3827.448427904630 36125 Coulomb energy = 1169.571970124524 36126 Exchange-Corr. energy = -95.258900053448 36127 Nuclear repulsion energy = 0.000000000000 36128 36129 Numeric. integr. density = 35.999999987338 36130 36131 Total iterative time = 0.8s 36132 36133 36134 36135 DFT Final Molecular Orbital Analysis 36136 ------------------------------------ 36137 36138 Vector 8 Occ=2.000000D+00 E=-7.175308D+00 36139 MO Center= 2.1D-16, -9.4D-17, 1.8D-16, r^2= 9.7D-02 36140 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36141 ----- ------------ --------------- ----- ------------ --------------- 36142 9 0.915446 1 Kr px 11 0.501901 1 Kr pz 36143 6 -0.377503 1 Kr px 10 -0.313803 1 Kr py 36144 8 -0.206969 1 Kr pz 36145 36146 Vector 9 Occ=2.000000D+00 E=-7.175308D+00 36147 MO Center= 3.4D-18, -4.2D-16, 2.0D-16, r^2= 9.7D-02 36148 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36149 ----- ------------ --------------- ----- ------------ --------------- 36150 10 1.041671 1 Kr py 7 -0.429554 1 Kr py 36151 9 0.239524 1 Kr px 11 0.214401 1 Kr pz 36152 36153 Vector 10 Occ=2.000000D+00 E=-3.089612D+00 36154 MO Center= 3.6D-17, 4.5D-17, -1.5D-17, r^2= 1.1D-01 36155 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36156 ----- ------------ --------------- ----- ------------ --------------- 36157 19 1.230697 1 Kr dxy 22 -0.821197 1 Kr dyz 36158 20 0.679573 1 Kr dxz 18 -0.320833 1 Kr dxx 36159 21 0.161776 1 Kr dyy 23 0.159057 1 Kr dzz 36160 36161 Vector 11 Occ=2.000000D+00 E=-3.089612D+00 36162 MO Center= -1.9D-17, 7.0D-19, -2.2D-17, r^2= 1.1D-01 36163 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36164 ----- ------------ --------------- ----- ------------ --------------- 36165 20 1.528163 1 Kr dxz 22 0.628075 1 Kr dyz 36166 19 -0.464747 1 Kr dxy 36167 36168 Vector 12 Occ=2.000000D+00 E=-3.089612D+00 36169 MO Center= -7.8D-17, 4.1D-17, -6.6D-17, r^2= 1.1D-01 36170 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36171 ----- ------------ --------------- ----- ------------ --------------- 36172 22 1.350804 1 Kr dyz 19 1.022752 1 Kr dxy 36173 20 -0.236108 1 Kr dxz 36174 36175 Vector 13 Occ=2.000000D+00 E=-3.089612D+00 36176 MO Center= -2.2D-17, 9.6D-18, -1.7D-17, r^2= 1.1D-01 36177 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36178 ----- ------------ --------------- ----- ------------ --------------- 36179 18 0.920138 1 Kr dxx 23 -0.629869 1 Kr dzz 36180 19 0.425513 1 Kr dxy 21 -0.290269 1 Kr dyy 36181 20 0.287129 1 Kr dxz 22 -0.202030 1 Kr dyz 36182 36183 Vector 14 Occ=2.000000D+00 E=-3.089612D+00 36184 MO Center= -2.0D-17, 9.1D-17, -5.9D-17, r^2= 1.1D-01 36185 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36186 ----- ------------ --------------- ----- ------------ --------------- 36187 21 0.929957 1 Kr dyy 23 -0.744994 1 Kr dzz 36188 18 -0.184963 1 Kr dxx 22 0.158992 1 Kr dyz 36189 20 -0.155940 1 Kr dxz 36190 36191 Vector 15 Occ=2.000000D+00 E=-8.276846D-01 36192 MO Center= -2.4D-16, -6.4D-17, -3.2D-16, r^2= 8.3D-01 36193 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36194 ----- ------------ --------------- ----- ------------ --------------- 36195 4 0.672014 1 Kr s 3 0.478777 1 Kr s 36196 5 -0.437290 1 Kr s 2 0.172814 1 Kr s 36197 36198 Vector 16 Occ=2.000000D+00 E=-3.464027D-01 36199 MO Center= 1.8D-15, -2.4D-15, -3.7D-16, r^2= 1.2D+00 36200 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36201 ----- ------------ --------------- ----- ------------ --------------- 36202 14 -0.611179 1 Kr pz 12 0.606935 1 Kr px 36203 11 -0.285387 1 Kr pz 9 0.283405 1 Kr px 36204 13 0.202024 1 Kr py 17 -0.184506 1 Kr pz 36205 15 0.183224 1 Kr px 36206 36207 Vector 17 Occ=2.000000D+00 E=-3.464027D-01 36208 MO Center= -5.3D-16, 2.2D-18, -2.0D-16, r^2= 1.2D+00 36209 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36210 ----- ------------ --------------- ----- ------------ --------------- 36211 14 0.636907 1 Kr pz 12 0.603352 1 Kr px 36212 11 0.297401 1 Kr pz 9 0.281732 1 Kr px 36213 17 0.192273 1 Kr pz 15 0.182143 1 Kr px 36214 36215 Vector 18 Occ=2.000000D+00 E=-3.464027D-01 36216 MO Center= -2.8D-16, 5.0D-16, 7.0D-17, r^2= 1.2D+00 36217 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36218 ----- ------------ --------------- ----- ------------ --------------- 36219 13 0.853739 1 Kr py 10 0.398649 1 Kr py 36220 16 0.257731 1 Kr py 12 -0.224321 1 Kr px 36221 36222 Vector 19 Occ=0.000000D+00 E= 2.794443D-01 36223 MO Center= -4.4D-14, -9.5D-14, 1.1D-13, r^2= 3.6D+00 36224 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36225 ----- ------------ --------------- ----- ------------ --------------- 36226 17 0.917858 1 Kr pz 14 -0.797008 1 Kr pz 36227 16 -0.798305 1 Kr py 13 0.693196 1 Kr py 36228 15 -0.371889 1 Kr px 12 0.322924 1 Kr px 36229 11 -0.262301 1 Kr pz 10 0.228135 1 Kr py 36230 36231 Vector 20 Occ=0.000000D+00 E= 2.794443D-01 36232 MO Center= 4.1D-15, -2.8D-14, -2.3D-14, r^2= 3.6D+00 36233 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36234 ----- ------------ --------------- ----- ------------ --------------- 36235 16 0.981430 1 Kr py 13 -0.852210 1 Kr py 36236 17 0.797144 1 Kr pz 14 -0.692188 1 Kr pz 36237 10 -0.280468 1 Kr py 11 -0.227803 1 Kr pz 36238 36239 Vector 21 Occ=0.000000D+00 E= 2.794443D-01 36240 MO Center= 1.1D-13, -1.2D-14, 3.5D-14, r^2= 3.6D+00 36241 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36242 ----- ------------ --------------- ----- ------------ --------------- 36243 15 1.208446 1 Kr px 12 -1.049336 1 Kr px 36244 17 0.374372 1 Kr pz 9 -0.345343 1 Kr px 36245 14 -0.325080 1 Kr pz 36246 36247 Vector 22 Occ=0.000000D+00 E= 2.854470D-01 36248 MO Center= -7.3D-14, 1.3D-13, -1.2D-13, r^2= 2.7D+00 36249 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36250 ----- ------------ --------------- ----- ------------ --------------- 36251 5 3.506765 1 Kr s 4 1.906933 1 Kr s 36252 24 -0.688553 1 Kr dxx 27 -0.688553 1 Kr dyy 36253 29 -0.688553 1 Kr dzz 3 -0.300833 1 Kr s 36254 2 0.194378 1 Kr s 36255 36256 Vector 23 Occ=0.000000D+00 E= 4.662880D-01 36257 MO Center= 8.9D-16, 2.5D-17, -4.0D-16, r^2= 1.2D+00 36258 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36259 ----- ------------ --------------- ----- ------------ --------------- 36260 26 1.697746 1 Kr dxz 20 -0.383392 1 Kr dxz 36261 25 -0.235784 1 Kr dxy 29 -0.234125 1 Kr dzz 36262 24 0.165270 1 Kr dxx 36263 36264 Vector 24 Occ=0.000000D+00 E= 4.662880D-01 36265 MO Center= -2.3D-15, 1.9D-15, -3.5D-16, r^2= 1.2D+00 36266 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36267 ----- ------------ --------------- ----- ------------ --------------- 36268 24 0.925355 1 Kr dxx 27 -0.824284 1 Kr dyy 36269 18 -0.208968 1 Kr dxx 21 0.186143 1 Kr dyy 36270 36271 Vector 25 Occ=0.000000D+00 E= 4.662880D-01 36272 MO Center= 4.6D-18, 1.8D-16, -2.6D-17, r^2= 1.2D+00 36273 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36274 ----- ------------ --------------- ----- ------------ --------------- 36275 28 1.733403 1 Kr dyz 22 -0.391444 1 Kr dyz 36276 25 0.227359 1 Kr dxy 36277 36278 Vector 26 Occ=0.000000D+00 E= 4.662880D-01 36279 MO Center= 7.3D-16, 2.7D-16, 1.5D-15, r^2= 1.2D+00 36280 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36281 ----- ------------ --------------- ----- ------------ --------------- 36282 29 0.971142 1 Kr dzz 27 -0.587516 1 Kr dyy 36283 24 -0.383626 1 Kr dxx 26 0.359056 1 Kr dxz 36284 25 -0.275629 1 Kr dxy 23 -0.219307 1 Kr dzz 36285 28 -0.198942 1 Kr dyz 36286 36287 Vector 27 Occ=0.000000D+00 E= 4.662880D-01 36288 MO Center= 1.7D-16, 9.3D-16, -8.4D-17, r^2= 1.2D+00 36289 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36290 ----- ------------ --------------- ----- ------------ --------------- 36291 25 1.712348 1 Kr dxy 19 -0.386690 1 Kr dxy 36292 26 0.287812 1 Kr dxz 28 -0.253778 1 Kr dyz 36293 36294 Vector 28 Occ=0.000000D+00 E= 1.762692D+00 36295 MO Center= -2.9D-16, 4.3D-16, -3.6D-16, r^2= 1.7D+00 36296 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36297 ----- ------------ --------------- ----- ------------ --------------- 36298 5 4.067513 1 Kr s 24 -1.979098 1 Kr dxx 36299 27 -1.979098 1 Kr dyy 29 -1.979098 1 Kr dzz 36300 3 -0.947030 1 Kr s 4 -0.502569 1 Kr s 36301 2 -0.159911 1 Kr s 36302 36303 ----------------------- 36304 Performance information 36305 ----------------------- 36306 36307 Timer overhead = 3.00D-07 seconds/call 36308 36309 Nr. of calls CPU time (s) Wall time (s) GFlops 36310 --------------- ------------------- ------------------------------ ------------------- 36311Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 36312dft: 1-e 6 6 6 0.0 0.0 0.0 2.96E-4 2.97E-4 2.99E-4 4.98E-5 0.0 0.0 0.0 36313dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 36314dft: xc 6 6 6 0.75 0.75 0.75 0.75 0.75 0.75 0.13 0.0 0.0 0.0 36315dft:xcrho 48 60 66 0.10 0.11 0.11 0.11 0.11 0.12 1.79E-3 0.0 0.0 0.0 36316dft:tabcd 48 60 66 7.10E-2 7.40E-2 7.60E-2 7.00E-2 7.15E-2 7.41E-2 1.12E-3 0.0 0.0 0.0 36317dft:ebf 48 60 66 4.10E-2 4.40E-2 4.70E-2 3.97E-2 4.32E-2 4.53E-2 6.87E-4 0.0 0.0 0.0 36318dft:excf 48 60 66 5.10E-2 5.60E-2 6.20E-2 5.31E-2 5.61E-2 5.92E-2 8.98E-4 0.0 0.0 0.0 36319dft:diag 7 7 7 2.00E-3 2.00E-3 2.00E-3 9.73E-4 9.74E-4 9.74E-4 1.39E-4 0.0 0.0 0.0 36320dft:vcoul 6 6 6 0.0 0.0 0.0 4.60E-5 4.86E-5 5.05E-5 8.42E-6 0.0 0.0 0.0 36321dft:bld12 6 6 6 9.99E-4 1.00E-3 1.00E-3 7.73E-4 7.74E-4 7.75E-4 1.29E-4 0.0 0.0 0.0 36322dft:diis 6 6 6 9.99E-4 1.00E-3 1.00E-3 2.55E-3 2.55E-3 2.56E-3 4.26E-4 0.0 0.0 0.0 36323dft:fockb 6 6 6 0.75 0.75 0.75 0.75 0.75 0.75 0.13 0.0 0.0 0.0 36324dft:dgemm 49 49 49 0.0 7.50E-4 1.00E-3 1.91E-3 1.96E-3 1.99E-3 4.05E-5 0.0 0.0 0.0 36325dft:scfen 1 1 1 3.00E-3 3.75E-3 4.00E-3 4.51E-3 4.51E-3 4.51E-3 4.51E-3 0.0 0.0 0.0 36326dft:scf 1 1 1 0.88 0.89 0.89 0.90 0.90 0.90 0.90 0.0 0.0 0.0 36327dft:total 1 1 1 0.90 0.91 0.91 0.92 0.92 0.92 0.92 0.0 0.0 0.0 36328 36329 The average no. of pstat calls per process was 3.36D+02 36330 with a timing overhead of 1.01D-04s 36331 36332 36333 Task times cpu: 0.9s wall: 0.9s 36334 36335 36336 NWChem Input Module 36337 ------------------- 36338 36339 36340 36341 NWChem DFT Module 36342 ----------------- 36343 36344 36345 36346 36347 Summary of "ao basis" -> "ao basis" (cartesian) 36348 ------------------------------------------------------------------------------ 36349 Tag Description Shells Functions and Types 36350 ---------------- ------------------------------ ------ --------------------- 36351 Kr user specified 11 29 5s4p2d 36352 36353 36354 Caching 1-el integrals 36355 36356 General Information 36357 ------------------- 36358 SCF calculation type: DFT 36359 Wavefunction type: closed shell. 36360 No. of atoms : 1 36361 No. of electrons : 36 36362 Alpha electrons : 18 36363 Beta electrons : 18 36364 Charge : 0 36365 Spin multiplicity: 1 36366 Use of symmetry is: off; symmetry adaption is: off 36367 Maximum number of iterations: 30 36368 AO basis - number of functions: 29 36369 number of shells: 11 36370 Convergence on energy requested: 1.00D-06 36371 Convergence on density requested: 1.00D-05 36372 Convergence on gradient requested: 5.00D-04 36373 36374 XC Information 36375 -------------- 36376 Slater Exchange Functional 1.000 local 36377 VWN V Correlation Functional 1.000 local 36378 36379 Grid Information 36380 ---------------- 36381 Grid used for XC integration: medium 36382 Radial quadrature: Mura-Knowles 36383 Angular quadrature: Lebedev. 36384 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 36385 --- ---------- --------- --------- --------- 36386 Kr 1.15 112 5.0 590 36387 Grid pruning is: on 36388 Number of quadrature shells: 112 36389 Spatial weights used: Erf1 36390 36391 Convergence Information 36392 ----------------------- 36393 Convergence aids based upon iterative change in 36394 total energy or number of iterations. 36395 Levelshifting, if invoked, occurs when the 36396 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 36397 DIIS, if invoked, will attempt to extrapolate 36398 using up to (NFOCK): 10 stored Fock matrices. 36399 36400 Damping( 0%) Levelshifting(0.5) DIIS 36401 --------------- ------------------- --------------- 36402 dE on: start ASAP start 36403 dE off: 2 iters 30 iters 30 iters 36404 36405 36406 Screening Tolerance Information 36407 ------------------------------- 36408 Density screening/tol_rho: 1.00D-10 36409 AO Gaussian exp screening on grid/accAOfunc: 14 36410 CD Gaussian exp screening on grid/accCDfunc: 20 36411 XC Gaussian exp screening on grid/accXCfunc: 20 36412 Schwarz screening/accCoul: 1.00D-08 36413 36414 ================================== 36415 === Current Density Functional === 36416 ================================== 36417 36418 0.10000000 Hartree-Fock Exchange 36419 1.00000000 TPSSH (VN Staveroverov, GE Scuseria, J Tao, JP Perdew, J.Chem.Phys. 119, 12129 (2003) doi:10.1063/1.1626543) 36420 36421 Superposition of Atomic Density Guess 36422 ------------------------------------- 36423 36424 Sum of atomic energies: -2751.43658543 36425 36426 Non-variational initial energy 36427 ------------------------------ 36428 36429 Total energy = -2751.436585 36430 1-e energy = -3827.731820 36431 2-e energy = 1076.295235 36432 HOMO = -0.525439 36433 LUMO = 0.441898 36434 36435 Time after variat. SCF: 77.1 36436 Time prior to 1st pass: 77.1 36437 36438 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 36439 Record size in doubles = 12289 No. of grid_pts per rec = 3070 36440 Max. records in memory = 7 Max. recs in file = 253312716 36441 36442 36443 Memory utilization after 1st SCF pass: 36444 Heap Space remaining (MW): 13.02 13016800 36445 Stack Space remaining (MW): 13.11 13106953 36446 36447 convergence iter energy DeltaE RMS-Dens Diis-err time 36448 ---------------- ----- ----------------- --------- --------- --------- ------ 36449 d= 0,ls=0.0,diis 1 -2753.1380164313 -2.75D+03 7.06D-03 1.91D-01 77.2 36450 d= 0,ls=0.0,diis 2 -2753.1419111389 -3.89D-03 1.30D-03 7.28D-04 77.4 36451 d= 0,ls=0.0,diis 3 -2753.1419659710 -5.48D-05 4.84D-04 4.61D-05 77.5 36452 d= 0,ls=0.0,diis 4 -2753.1419724368 -6.47D-06 1.38D-04 1.02D-05 77.7 36453 d= 0,ls=0.0,diis 5 -2753.1419737316 -1.29D-06 9.24D-07 4.97D-10 77.8 36454 d= 0,ls=0.0,diis 6 -2753.1419737317 -6.32D-11 8.65D-09 3.44D-14 77.9 36455 36456 36457 Total DFT energy = -2753.141973731686 36458 One electron energy = -3827.590100027809 36459 Coulomb energy = 1169.722228013773 36460 Exchange-Corr. energy = -95.274101717650 36461 Nuclear repulsion energy = 0.000000000000 36462 36463 Numeric. integr. density = 35.999999987425 36464 36465 Total iterative time = 0.9s 36466 36467 36468 36469 DFT Final Molecular Orbital Analysis 36470 ------------------------------------ 36471 36472 Vector 8 Occ=2.000000D+00 E=-7.299485D+00 36473 MO Center= -1.2D-16, 7.5D-17, -8.8D-17, r^2= 9.7D-02 36474 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36475 ----- ------------ --------------- ----- ------------ --------------- 36476 9 0.961642 1 Kr px 11 -0.454298 1 Kr pz 36477 6 -0.396622 1 Kr px 10 -0.240973 1 Kr py 36478 8 0.187372 1 Kr pz 36479 36480 Vector 9 Occ=2.000000D+00 E=-7.299485D+00 36481 MO Center= -4.2D-17, -7.4D-17, -4.3D-16, r^2= 9.7D-02 36482 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36483 ----- ------------ --------------- ----- ------------ --------------- 36484 11 0.924609 1 Kr pz 10 -0.484617 1 Kr py 36485 8 -0.381348 1 Kr pz 9 0.315365 1 Kr px 36486 7 0.199876 1 Kr py 36487 36488 Vector 10 Occ=2.000000D+00 E=-3.169579D+00 36489 MO Center= -1.1D-17, 8.1D-18, -2.2D-18, r^2= 1.1D-01 36490 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36491 ----- ------------ --------------- ----- ------------ --------------- 36492 20 1.398756 1 Kr dxz 22 -0.805223 1 Kr dyz 36493 18 -0.338915 1 Kr dxx 21 0.213103 1 Kr dyy 36494 36495 Vector 11 Occ=2.000000D+00 E=-3.169579D+00 36496 MO Center= 5.4D-17, 5.4D-17, 2.6D-17, r^2= 1.1D-01 36497 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36498 ----- ------------ --------------- ----- ------------ --------------- 36499 22 1.492854 1 Kr dyz 20 0.668332 1 Kr dxz 36500 18 -0.261939 1 Kr dxx 19 0.226245 1 Kr dxy 36501 21 0.215445 1 Kr dyy 36502 36503 Vector 12 Occ=2.000000D+00 E=-3.169579D+00 36504 MO Center= -8.0D-17, 1.4D-17, -1.5D-17, r^2= 1.1D-01 36505 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36506 ----- ------------ --------------- ----- ------------ --------------- 36507 19 1.144082 1 Kr dxy 18 0.648350 1 Kr dxx 36508 20 0.525516 1 Kr dxz 21 -0.492870 1 Kr dyy 36509 23 -0.155479 1 Kr dzz 36510 36511 Vector 13 Occ=2.000000D+00 E=-3.169579D+00 36512 MO Center= 1.5D-17, 3.2D-17, -1.9D-17, r^2= 1.1D-01 36513 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36514 ----- ------------ --------------- ----- ------------ --------------- 36515 19 1.263631 1 Kr dxy 18 -0.553096 1 Kr dxx 36516 20 -0.527069 1 Kr dxz 21 0.426382 1 Kr dyy 36517 22 -0.280600 1 Kr dyz 36518 36519 Vector 14 Occ=2.000000D+00 E=-3.169579D+00 36520 MO Center= 2.4D-17, -1.1D-17, 2.3D-16, r^2= 1.1D-01 36521 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36522 ----- ------------ --------------- ----- ------------ --------------- 36523 23 0.963706 1 Kr dzz 21 -0.685855 1 Kr dyy 36524 18 -0.277851 1 Kr dxx 36525 36526 Vector 15 Occ=2.000000D+00 E=-8.645497D-01 36527 MO Center= -1.4D-15, 1.1D-15, -6.1D-16, r^2= 8.3D-01 36528 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36529 ----- ------------ --------------- ----- ------------ --------------- 36530 4 0.669029 1 Kr s 3 0.477873 1 Kr s 36531 5 -0.437347 1 Kr s 2 0.171944 1 Kr s 36532 36533 Vector 16 Occ=2.000000D+00 E=-3.680449D-01 36534 MO Center= 4.7D-16, 5.7D-16, -5.1D-16, r^2= 1.2D+00 36535 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36536 ----- ------------ --------------- ----- ------------ --------------- 36537 12 0.824740 1 Kr px 9 0.384461 1 Kr px 36538 13 -0.297850 1 Kr py 15 0.247891 1 Kr px 36539 36540 Vector 17 Occ=2.000000D+00 E=-3.680449D-01 36541 MO Center= -3.5D-16, 2.8D-16, 1.2D-16, r^2= 1.2D+00 36542 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36543 ----- ------------ --------------- ----- ------------ --------------- 36544 14 0.876612 1 Kr pz 11 0.408642 1 Kr pz 36545 17 0.263482 1 Kr pz 36546 36547 Vector 18 Occ=2.000000D+00 E=-3.680449D-01 36548 MO Center= 3.4D-16, 7.2D-16, 1.1D-17, r^2= 1.2D+00 36549 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36550 ----- ------------ --------------- ----- ------------ --------------- 36551 13 0.833647 1 Kr py 10 0.388613 1 Kr py 36552 12 0.297848 1 Kr px 16 0.250568 1 Kr py 36553 36554 Vector 19 Occ=0.000000D+00 E= 2.940654D-01 36555 MO Center= -8.9D-14, -1.5D-15, 5.7D-14, r^2= 3.6D+00 36556 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36557 ----- ------------ --------------- ----- ------------ --------------- 36558 15 1.071745 1 Kr px 12 -0.929950 1 Kr px 36559 17 -0.685387 1 Kr pz 14 0.594708 1 Kr pz 36560 9 -0.305616 1 Kr px 11 0.195443 1 Kr pz 36561 36562 Vector 20 Occ=0.000000D+00 E= 2.940654D-01 36563 MO Center= -9.1D-16, 5.1D-16, -1.7D-15, r^2= 3.6D+00 36564 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36565 ----- ------------ --------------- ----- ------------ --------------- 36566 17 1.067122 1 Kr pz 14 -0.925939 1 Kr pz 36567 15 0.683718 1 Kr px 12 -0.593260 1 Kr px 36568 11 -0.304297 1 Kr pz 9 -0.194967 1 Kr px 36569 36570 Vector 21 Occ=0.000000D+00 E= 2.940654D-01 36571 MO Center= 1.3D-16, 6.1D-15, 3.0D-16, r^2= 3.6D+00 36572 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36573 ----- ------------ --------------- ----- ------------ --------------- 36574 16 1.267307 1 Kr py 13 -1.099638 1 Kr py 36575 10 -0.361381 1 Kr py 36576 36577 Vector 22 Occ=0.000000D+00 E= 3.000837D-01 36578 MO Center= 9.0D-14, -5.5D-15, -5.5D-14, r^2= 2.7D+00 36579 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36580 ----- ------------ --------------- ----- ------------ --------------- 36581 5 3.520508 1 Kr s 4 1.905887 1 Kr s 36582 24 -0.695533 1 Kr dxx 27 -0.695533 1 Kr dyy 36583 29 -0.695533 1 Kr dzz 3 -0.303566 1 Kr s 36584 2 0.193757 1 Kr s 36585 36586 Vector 23 Occ=0.000000D+00 E= 4.863751D-01 36587 MO Center= 1.4D-15, -1.0D-15, 4.1D-16, r^2= 1.2D+00 36588 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36589 ----- ------------ --------------- ----- ------------ --------------- 36590 24 0.812907 1 Kr dxx 25 -0.802078 1 Kr dxy 36591 27 -0.675541 1 Kr dyy 26 0.430424 1 Kr dxz 36592 18 -0.182852 1 Kr dxx 19 0.180416 1 Kr dxy 36593 21 0.151954 1 Kr dyy 36594 36595 Vector 24 Occ=0.000000D+00 E= 4.863751D-01 36596 MO Center= -5.6D-18, -3.6D-16, -8.3D-17, r^2= 1.2D+00 36597 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36598 ----- ------------ --------------- ----- ------------ --------------- 36599 29 0.936638 1 Kr dzz 27 -0.661370 1 Kr dyy 36600 28 0.508130 1 Kr dyz 24 -0.275268 1 Kr dxx 36601 25 0.254002 1 Kr dxy 23 -0.210684 1 Kr dzz 36602 36603 Vector 25 Occ=0.000000D+00 E= 4.863751D-01 36604 MO Center= -1.3D-16, -4.9D-16, 1.1D-16, r^2= 1.2D+00 36605 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36606 ----- ------------ --------------- ----- ------------ --------------- 36607 25 1.123900 1 Kr dxy 28 1.116984 1 Kr dyz 36608 26 0.443838 1 Kr dxz 29 -0.326913 1 Kr dzz 36609 24 0.311066 1 Kr dxx 19 -0.252806 1 Kr dxy 36610 22 -0.251250 1 Kr dyz 36611 36612 Vector 26 Occ=0.000000D+00 E= 4.863751D-01 36613 MO Center= 3.9D-17, -2.3D-16, -3.5D-17, r^2= 1.2D+00 36614 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36615 ----- ------------ --------------- ----- ------------ --------------- 36616 28 1.260596 1 Kr dyz 25 -0.997374 1 Kr dxy 36617 26 -0.485619 1 Kr dxz 27 0.304244 1 Kr dyy 36618 22 -0.283554 1 Kr dyz 19 0.224346 1 Kr dxy 36619 24 -0.219556 1 Kr dxx 36620 36621 Vector 27 Occ=0.000000D+00 E= 4.863751D-01 36622 MO Center= 1.7D-16, -1.1D-16, 5.8D-16, r^2= 1.2D+00 36623 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36624 ----- ------------ --------------- ----- ------------ --------------- 36625 26 1.576571 1 Kr dxz 24 -0.396188 1 Kr dxx 36626 25 -0.387056 1 Kr dxy 20 -0.354628 1 Kr dxz 36627 27 0.227905 1 Kr dyy 29 0.168282 1 Kr dzz 36628 36629 Vector 28 Occ=0.000000D+00 E= 1.793041D+00 36630 MO Center= -7.8D-17, -1.7D-17, -4.3D-16, r^2= 1.7D+00 36631 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36632 ----- ------------ --------------- ----- ------------ --------------- 36633 5 4.055803 1 Kr s 24 -1.976760 1 Kr dxx 36634 27 -1.976760 1 Kr dyy 29 -1.976760 1 Kr dzz 36635 3 -0.945123 1 Kr s 4 -0.510134 1 Kr s 36636 2 -0.160528 1 Kr s 36637 36638 ----------------------- 36639 Performance information 36640 ----------------------- 36641 36642 Timer overhead = 3.00D-07 seconds/call 36643 36644 Nr. of calls CPU time (s) Wall time (s) GFlops 36645 --------------- ------------------- ------------------------------ ------------------- 36646Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 36647dft: 1-e 6 6 6 0.0 0.0 0.0 2.93E-4 2.95E-4 2.98E-4 4.96E-5 0.0 0.0 0.0 36648dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 36649dft: xc 6 6 6 0.86 0.86 0.86 0.86 0.86 0.86 0.14 0.0 0.0 0.0 36650dft:xcrho 54 60 66 0.11 0.12 0.12 0.11 0.11 0.12 1.79E-3 0.0 0.0 0.0 36651dft:tabcd 54 60 66 7.00E-2 7.15E-2 7.30E-2 7.16E-2 7.32E-2 7.65E-2 1.16E-3 0.0 0.0 0.0 36652dft:ebf 54 60 66 4.50E-2 4.70E-2 5.00E-2 4.14E-2 4.41E-2 4.68E-2 7.08E-4 0.0 0.0 0.0 36653dft:excf 54 60 66 5.00E-2 5.45E-2 6.10E-2 5.30E-2 5.61E-2 5.93E-2 8.98E-4 0.0 0.0 0.0 36654dft:diag 7 7 7 0.0 0.0 0.0 9.54E-4 9.55E-4 9.58E-4 1.37E-4 0.0 0.0 0.0 36655dft:vcoul 6 6 6 0.0 0.0 0.0 4.63E-5 4.82E-5 5.10E-5 8.50E-6 0.0 0.0 0.0 36656dft:bld12 6 6 6 0.0 0.0 0.0 7.55E-4 7.56E-4 7.57E-4 1.26E-4 0.0 0.0 0.0 36657dft:diis 6 6 6 0.0 1.50E-3 2.00E-3 2.54E-3 2.55E-3 2.55E-3 4.25E-4 0.0 0.0 0.0 36658dft:fockb 6 6 6 0.86 0.86 0.86 0.86 0.86 0.86 0.14 0.0 0.0 0.0 36659dft:dgemm 49 49 49 9.99E-4 1.75E-3 2.00E-3 1.91E-3 1.97E-3 1.99E-3 4.06E-5 0.0 0.0 0.0 36660dft:scfen 1 1 1 2.00E-3 3.50E-3 5.00E-3 4.52E-3 4.53E-3 4.53E-3 4.53E-3 0.0 0.0 0.0 36661dft:scf 1 1 1 0.99 1.0 1.00 1.0 1.0 1.0 1.0 0.0 0.0 0.0 36662dft:total 1 1 1 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 36663 36664 The average no. of pstat calls per process was 3.36D+02 36665 with a timing overhead of 1.01D-04s 36666 36667 36668 Task times cpu: 1.0s wall: 1.0s 36669 36670 36671 NWChem Input Module 36672 ------------------- 36673 36674 36675 36676 NWChem DFT Module 36677 ----------------- 36678 36679 36680 36681 36682 Summary of "ao basis" -> "ao basis" (cartesian) 36683 ------------------------------------------------------------------------------ 36684 Tag Description Shells Functions and Types 36685 ---------------- ------------------------------ ------ --------------------- 36686 Kr user specified 11 29 5s4p2d 36687 36688 36689 Caching 1-el integrals 36690 36691 General Information 36692 ------------------- 36693 SCF calculation type: DFT 36694 Wavefunction type: closed shell. 36695 No. of atoms : 1 36696 No. of electrons : 36 36697 Alpha electrons : 18 36698 Beta electrons : 18 36699 Charge : 0 36700 Spin multiplicity: 1 36701 Use of symmetry is: off; symmetry adaption is: off 36702 Maximum number of iterations: 30 36703 AO basis - number of functions: 29 36704 number of shells: 11 36705 Convergence on energy requested: 1.00D-06 36706 Convergence on density requested: 1.00D-05 36707 Convergence on gradient requested: 5.00D-04 36708 36709 XC Information 36710 -------------- 36711 Slater Exchange Functional 1.000 local 36712 VWN V Correlation Functional 1.000 local 36713 36714 Grid Information 36715 ---------------- 36716 Grid used for XC integration: medium 36717 Radial quadrature: Mura-Knowles 36718 Angular quadrature: Lebedev. 36719 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 36720 --- ---------- --------- --------- --------- 36721 Kr 1.15 112 5.0 590 36722 Grid pruning is: on 36723 Number of quadrature shells: 112 36724 Spatial weights used: Erf1 36725 36726 Convergence Information 36727 ----------------------- 36728 Convergence aids based upon iterative change in 36729 total energy or number of iterations. 36730 Levelshifting, if invoked, occurs when the 36731 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 36732 DIIS, if invoked, will attempt to extrapolate 36733 using up to (NFOCK): 10 stored Fock matrices. 36734 36735 Damping( 0%) Levelshifting(0.5) DIIS 36736 --------------- ------------------- --------------- 36737 dE on: start ASAP start 36738 dE off: 2 iters 30 iters 30 iters 36739 36740 36741 Screening Tolerance Information 36742 ------------------------------- 36743 Density screening/tol_rho: 1.00D-10 36744 AO Gaussian exp screening on grid/accAOfunc: 14 36745 CD Gaussian exp screening on grid/accCDfunc: 20 36746 XC Gaussian exp screening on grid/accXCfunc: 20 36747 Schwarz screening/accCoul: 1.00D-08 36748 36749 ================================== 36750 === Current Density Functional === 36751 ================================== 36752 36753 1.00000000 KT1 (TW Keal, DJ Tozer, J.Chem.Phys. 119, 3015 (2003) doi:10.1063/1.1590634) 36754 36755 Superposition of Atomic Density Guess 36756 ------------------------------------- 36757 36758 Sum of atomic energies: -2751.43658543 36759 36760 Non-variational initial energy 36761 ------------------------------ 36762 36763 Total energy = -2751.436585 36764 1-e energy = -3827.731820 36765 2-e energy = 1076.295235 36766 HOMO = -0.525439 36767 LUMO = 0.441898 36768 36769 Time after variat. SCF: 78.1 36770 Time prior to 1st pass: 78.1 36771 36772 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 36773 Record size in doubles = 12289 No. of grid_pts per rec = 3070 36774 Max. records in memory = 7 Max. recs in file = 253312716 36775 36776 36777 Memory utilization after 1st SCF pass: 36778 Heap Space remaining (MW): 13.02 13016800 36779 Stack Space remaining (MW): 13.11 13106953 36780 36781 convergence iter energy DeltaE RMS-Dens Diis-err time 36782 ---------------- ----- ----------------- --------- --------- --------- ------ 36783 d= 0,ls=0.0,diis 1 -2758.3794970704 -2.76D+03 8.36D-03 3.25D-01 78.2 36784 d= 0,ls=0.0,diis 2 -2758.3817779848 -2.28D-03 1.30D-03 6.82D-04 78.3 36785 d= 0,ls=0.0,diis 3 -2758.3818001513 -2.22D-05 7.12D-04 1.94D-04 78.4 36786 d= 0,ls=0.0,diis 4 -2758.3818236821 -2.35D-05 1.20D-04 5.37D-06 78.5 36787 d= 0,ls=0.0,diis 5 -2758.3818245965 -9.14D-07 3.20D-07 3.16D-11 78.6 36788 36789 36790 Total DFT energy = -2758.381824596478 36791 One electron energy = -3827.345863833521 36792 Coulomb energy = 1169.484938186524 36793 Exchange-Corr. energy = -100.520898949480 36794 Nuclear repulsion energy = 0.000000000000 36795 36796 Numeric. integr. density = 35.999999986090 36797 36798 Total iterative time = 0.5s 36799 36800 36801 36802 DFT Final Molecular Orbital Analysis 36803 ------------------------------------ 36804 36805 Vector 8 Occ=2.000000D+00 E=-7.200100D+00 36806 MO Center= 2.8D-16, -2.7D-17, -9.1D-17, r^2= 9.7D-02 36807 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36808 ----- ------------ --------------- ----- ------------ --------------- 36809 10 0.720501 1 Kr py 11 -0.637472 1 Kr pz 36810 9 -0.516395 1 Kr px 7 -0.296648 1 Kr py 36811 8 0.262463 1 Kr pz 6 0.212613 1 Kr px 36812 36813 Vector 9 Occ=2.000000D+00 E=-7.200100D+00 36814 MO Center= 9.2D-17, 1.4D-16, 2.2D-16, r^2= 9.7D-02 36815 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36816 ----- ------------ --------------- ----- ------------ --------------- 36817 9 0.960382 1 Kr px 6 -0.395413 1 Kr px 36818 11 -0.389365 1 Kr pz 10 0.343826 1 Kr py 36819 8 0.160311 1 Kr pz 36820 36821 Vector 10 Occ=2.000000D+00 E=-3.128977D+00 36822 MO Center= -9.0D-17, 2.7D-17, -1.2D-16, r^2= 1.1D-01 36823 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36824 ----- ------------ --------------- ----- ------------ --------------- 36825 20 1.695116 1 Kr dxz 22 -0.263102 1 Kr dyz 36826 36827 Vector 11 Occ=2.000000D+00 E=-3.128977D+00 36828 MO Center= 1.8D-17, 1.2D-16, 2.0D-17, r^2= 1.1D-01 36829 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36830 ----- ------------ --------------- ----- ------------ --------------- 36831 22 1.700593 1 Kr dyz 20 0.263318 1 Kr dxz 36832 36833 Vector 12 Occ=2.000000D+00 E=-3.128977D+00 36834 MO Center= -1.6D-16, 2.4D-17, -3.1D-18, r^2= 1.1D-01 36835 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36836 ----- ------------ --------------- ----- ------------ --------------- 36837 19 1.717347 1 Kr dxy 36838 36839 Vector 13 Occ=2.000000D+00 E=-3.128977D+00 36840 MO Center= -1.7D-16, 8.3D-18, 1.2D-17, r^2= 1.1D-01 36841 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36842 ----- ------------ --------------- ----- ------------ --------------- 36843 18 0.987146 1 Kr dxx 23 -0.569175 1 Kr dzz 36844 21 -0.417970 1 Kr dyy 36845 36846 Vector 14 Occ=2.000000D+00 E=-3.128977D+00 36847 MO Center= 6.4D-18, 3.9D-17, 2.3D-17, r^2= 1.1D-01 36848 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36849 ----- ------------ --------------- ----- ------------ --------------- 36850 21 0.898395 1 Kr dyy 23 -0.811687 1 Kr dzz 36851 36852 Vector 15 Occ=2.000000D+00 E=-8.160754D-01 36853 MO Center= 2.7D-16, -7.2D-16, 1.8D-16, r^2= 8.3D-01 36854 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36855 ----- ------------ --------------- ----- ------------ --------------- 36856 4 0.672195 1 Kr s 3 0.472440 1 Kr s 36857 5 -0.455292 1 Kr s 2 0.172361 1 Kr s 36858 36859 Vector 16 Occ=2.000000D+00 E=-3.429731D-01 36860 MO Center= -3.7D-16, -1.4D-16, 1.4D-16, r^2= 1.3D+00 36861 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36862 ----- ------------ --------------- ----- ------------ --------------- 36863 13 0.806573 1 Kr py 10 0.375494 1 Kr py 36864 12 -0.327508 1 Kr px 16 0.258462 1 Kr py 36865 9 -0.152469 1 Kr px 36866 36867 Vector 17 Occ=2.000000D+00 E=-3.429731D-01 36868 MO Center= 5.2D-16, -1.9D-16, 8.4D-17, r^2= 1.3D+00 36869 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36870 ----- ------------ --------------- ----- ------------ --------------- 36871 14 0.628926 1 Kr pz 12 0.539966 1 Kr px 36872 11 0.292792 1 Kr pz 13 0.275538 1 Kr py 36873 9 0.251377 1 Kr px 17 0.201536 1 Kr pz 36874 15 0.173029 1 Kr px 36875 36876 Vector 18 Occ=2.000000D+00 E=-3.429731D-01 36877 MO Center= 2.5D-16, -1.8D-16, -5.1D-16, r^2= 1.3D+00 36878 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36879 ----- ------------ --------------- ----- ------------ --------------- 36880 12 0.603496 1 Kr px 14 -0.601892 1 Kr pz 36881 9 0.280953 1 Kr px 11 -0.280206 1 Kr pz 36882 15 0.193387 1 Kr px 17 -0.192873 1 Kr pz 36883 13 0.191183 1 Kr py 36884 36885 Vector 19 Occ=0.000000D+00 E= 2.604069D-01 36886 MO Center= 3.4D-13, 1.7D-13, -6.7D-13, r^2= 2.7D+00 36887 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36888 ----- ------------ --------------- ----- ------------ --------------- 36889 5 3.512780 1 Kr s 4 1.908341 1 Kr s 36890 24 -0.691632 1 Kr dxx 27 -0.691632 1 Kr dyy 36891 29 -0.691632 1 Kr dzz 3 -0.308337 1 Kr s 36892 2 0.194431 1 Kr s 36893 36894 Vector 20 Occ=0.000000D+00 E= 2.618543D-01 36895 MO Center= -5.1D-14, -3.1D-13, 4.7D-14, r^2= 3.6D+00 36896 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36897 ----- ------------ --------------- ----- ------------ --------------- 36898 16 1.239695 1 Kr py 13 -1.087477 1 Kr py 36899 10 -0.357160 1 Kr py 15 0.201224 1 Kr px 36900 17 -0.183557 1 Kr pz 12 -0.176516 1 Kr px 36901 14 0.161018 1 Kr pz 36902 36903 Vector 21 Occ=0.000000D+00 E= 2.618543D-01 36904 MO Center= -1.0D-13, 1.1D-13, 6.6D-13, r^2= 3.6D+00 36905 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36906 ----- ------------ --------------- ----- ------------ --------------- 36907 17 1.236028 1 Kr pz 14 -1.084260 1 Kr pz 36908 11 -0.356103 1 Kr pz 16 0.214367 1 Kr py 36909 15 -0.193159 1 Kr px 13 -0.188045 1 Kr py 36910 12 0.169441 1 Kr px 36911 36912 Vector 22 Occ=0.000000D+00 E= 2.618543D-01 36913 MO Center= -1.9D-13, 2.5D-14, -3.4D-14, r^2= 3.6D+00 36914 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36915 ----- ------------ --------------- ----- ------------ --------------- 36916 15 1.238235 1 Kr px 12 -1.086196 1 Kr px 36917 9 -0.356739 1 Kr px 17 0.222644 1 Kr pz 36918 14 -0.195306 1 Kr pz 16 -0.168021 1 Kr py 36919 36920 Vector 23 Occ=0.000000D+00 E= 4.536670D-01 36921 MO Center= 4.9D-17, 2.2D-16, -1.3D-16, r^2= 1.2D+00 36922 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36923 ----- ------------ --------------- ----- ------------ --------------- 36924 28 1.281907 1 Kr dyz 25 -1.119393 1 Kr dxy 36925 26 -0.376754 1 Kr dxz 22 -0.284568 1 Kr dyz 36926 19 0.248492 1 Kr dxy 24 -0.157471 1 Kr dxx 36927 36928 Vector 24 Occ=0.000000D+00 E= 4.536670D-01 36929 MO Center= 1.6D-16, 4.2D-16, -1.2D-16, r^2= 1.2D+00 36930 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36931 ----- ------------ --------------- ----- ------------ --------------- 36932 24 0.841191 1 Kr dxx 27 -0.795830 1 Kr dyy 36933 26 -0.645103 1 Kr dxz 18 -0.186735 1 Kr dxx 36934 21 0.176665 1 Kr dyy 36935 36936 Vector 25 Occ=0.000000D+00 E= 4.536670D-01 36937 MO Center= -9.3D-16, -5.6D-16, 1.1D-15, r^2= 1.2D+00 36938 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36939 ----- ------------ --------------- ----- ------------ --------------- 36940 26 1.594196 1 Kr dxz 28 0.423120 1 Kr dyz 36941 20 -0.353893 1 Kr dxz 24 0.311314 1 Kr dxx 36942 27 -0.284212 1 Kr dyy 25 -0.196886 1 Kr dxy 36943 36944 Vector 26 Occ=0.000000D+00 E= 4.536670D-01 36945 MO Center= -4.7D-17, -4.1D-17, -2.4D-16, r^2= 1.2D+00 36946 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36947 ----- ------------ --------------- ----- ------------ --------------- 36948 29 1.016174 1 Kr dzz 27 -0.559362 1 Kr dyy 36949 24 -0.456812 1 Kr dxx 23 -0.225579 1 Kr dzz 36950 36951 Vector 27 Occ=0.000000D+00 E= 4.536670D-01 36952 MO Center= -2.1D-16, 3.1D-17, -1.6D-16, r^2= 1.2D+00 36953 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36954 ----- ------------ --------------- ----- ------------ --------------- 36955 25 1.347607 1 Kr dxy 28 1.132085 1 Kr dyz 36956 19 -0.299153 1 Kr dxy 22 -0.251310 1 Kr dyz 36957 36958 Vector 28 Occ=0.000000D+00 E= 1.729680D+00 36959 MO Center= -4.1D-17, -1.5D-16, 1.5D-16, r^2= 1.7D+00 36960 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36961 ----- ------------ --------------- ----- ------------ --------------- 36962 5 4.060460 1 Kr s 24 -1.978357 1 Kr dxx 36963 27 -1.978357 1 Kr dyy 29 -1.978357 1 Kr dzz 36964 3 -0.938036 1 Kr s 4 -0.505380 1 Kr s 36965 2 -0.159078 1 Kr s 36966 36967 ----------------------- 36968 Performance information 36969 ----------------------- 36970 36971 Timer overhead = 4.00D-07 seconds/call 36972 36973 Nr. of calls CPU time (s) Wall time (s) GFlops 36974 --------------- ------------------- ------------------------------ ------------------- 36975Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 36976dft: 1-e 5 5 5 0.0 5.00E-4 1.00E-3 2.49E-4 2.51E-4 2.52E-4 5.04E-5 0.0 0.0 0.0 36977dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 36978dft: xc 5 5 5 0.54 0.54 0.54 0.54 0.54 0.54 0.11 0.0 0.0 0.0 36979dft:xcrho 45 50 55 3.70E-2 4.12E-2 4.60E-2 4.03E-2 4.21E-2 4.43E-2 8.05E-4 0.0 0.0 0.0 36980dft:tabcd 45 50 55 5.80E-2 6.02E-2 6.30E-2 5.85E-2 5.92E-2 6.11E-2 1.11E-3 0.0 0.0 0.0 36981dft:ebf 45 50 55 3.60E-2 3.75E-2 3.90E-2 3.49E-2 3.68E-2 3.89E-2 7.08E-4 0.0 0.0 0.0 36982dft:excf 45 50 55 1.00E-2 1.20E-2 1.50E-2 1.20E-2 1.27E-2 1.34E-2 2.44E-4 0.0 0.0 0.0 36983dft:diag 6 6 6 9.99E-4 1.00E-3 1.00E-3 8.25E-4 8.26E-4 8.26E-4 1.38E-4 0.0 0.0 0.0 36984dft:vcoul 5 5 5 0.0 0.0 0.0 3.65E-5 3.89E-5 4.08E-5 8.15E-6 0.0 0.0 0.0 36985dft:bld12 5 5 5 0.0 7.50E-4 1.00E-3 6.40E-4 6.41E-4 6.41E-4 1.28E-4 0.0 0.0 0.0 36986dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 2.12E-3 2.12E-3 2.12E-3 4.24E-4 0.0 0.0 0.0 36987dft:fockb 5 5 5 0.54 0.54 0.54 0.54 0.54 0.54 0.11 0.0 0.0 0.0 36988dft:dgemm 41 41 41 1.00E-3 1.50E-3 2.00E-3 1.60E-3 1.65E-3 1.67E-3 4.08E-5 0.0 0.0 0.0 36989dft:scfen 1 1 1 2.00E-3 3.50E-3 5.00E-3 4.48E-3 4.48E-3 4.48E-3 4.48E-3 0.0 0.0 0.0 36990dft:scf 1 1 1 0.67 0.68 0.68 0.68 0.68 0.68 0.68 0.0 0.0 0.0 36991dft:total 1 1 1 0.69 0.70 0.70 0.71 0.71 0.71 0.71 0.0 0.0 0.0 36992 36993 The average no. of pstat calls per process was 2.81D+02 36994 with a timing overhead of 1.12D-04s 36995 36996 36997 Task times cpu: 0.7s wall: 0.7s 36998 36999 37000 NWChem Input Module 37001 ------------------- 37002 37003 37004 37005 NWChem DFT Module 37006 ----------------- 37007 37008 37009 37010 37011 Summary of "ao basis" -> "ao basis" (cartesian) 37012 ------------------------------------------------------------------------------ 37013 Tag Description Shells Functions and Types 37014 ---------------- ------------------------------ ------ --------------------- 37015 Kr user specified 11 29 5s4p2d 37016 37017 37018 Caching 1-el integrals 37019 37020 General Information 37021 ------------------- 37022 SCF calculation type: DFT 37023 Wavefunction type: closed shell. 37024 No. of atoms : 1 37025 No. of electrons : 36 37026 Alpha electrons : 18 37027 Beta electrons : 18 37028 Charge : 0 37029 Spin multiplicity: 1 37030 Use of symmetry is: off; symmetry adaption is: off 37031 Maximum number of iterations: 30 37032 AO basis - number of functions: 29 37033 number of shells: 11 37034 Convergence on energy requested: 1.00D-06 37035 Convergence on density requested: 1.00D-05 37036 Convergence on gradient requested: 5.00D-04 37037 37038 XC Information 37039 -------------- 37040 Slater Exchange Functional 1.000 local 37041 VWN V Correlation Functional 1.000 local 37042 37043 Grid Information 37044 ---------------- 37045 Grid used for XC integration: medium 37046 Radial quadrature: Mura-Knowles 37047 Angular quadrature: Lebedev. 37048 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 37049 --- ---------- --------- --------- --------- 37050 Kr 1.15 112 5.0 590 37051 Grid pruning is: on 37052 Number of quadrature shells: 112 37053 Spatial weights used: Erf1 37054 37055 Convergence Information 37056 ----------------------- 37057 Convergence aids based upon iterative change in 37058 total energy or number of iterations. 37059 Levelshifting, if invoked, occurs when the 37060 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 37061 DIIS, if invoked, will attempt to extrapolate 37062 using up to (NFOCK): 10 stored Fock matrices. 37063 37064 Damping( 0%) Levelshifting(0.5) DIIS 37065 --------------- ------------------- --------------- 37066 dE on: start ASAP start 37067 dE off: 2 iters 30 iters 30 iters 37068 37069 37070 Screening Tolerance Information 37071 ------------------------------- 37072 Density screening/tol_rho: 1.00D-10 37073 AO Gaussian exp screening on grid/accAOfunc: 14 37074 CD Gaussian exp screening on grid/accCDfunc: 20 37075 XC Gaussian exp screening on grid/accXCfunc: 20 37076 Schwarz screening/accCoul: 1.00D-08 37077 37078 ================================== 37079 === Current Density Functional === 37080 ================================== 37081 37082 1.00000000 KT2 (TW Keal, DJ Tozer, J.Chem.Phys. 119, 3015 (2003) doi:10.1063/1.1590634) 37083 37084 Superposition of Atomic Density Guess 37085 ------------------------------------- 37086 37087 Sum of atomic energies: -2751.43658543 37088 37089 Non-variational initial energy 37090 ------------------------------ 37091 37092 Total energy = -2751.436585 37093 1-e energy = -3827.731820 37094 2-e energy = 1076.295235 37095 HOMO = -0.525439 37096 LUMO = 0.441898 37097 37098 Time after variat. SCF: 78.8 37099 Time prior to 1st pass: 78.8 37100 37101 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 37102 Record size in doubles = 12289 No. of grid_pts per rec = 3070 37103 Max. records in memory = 7 Max. recs in file = 253312716 37104 37105 37106 Memory utilization after 1st SCF pass: 37107 Heap Space remaining (MW): 13.02 13016800 37108 Stack Space remaining (MW): 13.11 13106953 37109 37110 convergence iter energy DeltaE RMS-Dens Diis-err time 37111 ---------------- ----- ----------------- --------- --------- --------- ------ 37112 d= 0,ls=0.0,diis 1 -2763.3420863334 -2.76D+03 1.28D-02 8.51D-01 78.9 37113 d= 0,ls=0.0,diis 2 -2763.3445261118 -2.44D-03 5.30D-03 4.13D-03 79.0 37114 d= 0,ls=0.0,diis 3 -2763.3447539110 -2.28D-04 2.32D-03 2.43D-03 79.1 37115 d= 0,ls=0.0,diis 4 -2763.3451051755 -3.51D-04 1.53D-05 5.25D-08 79.2 37116 d= 0,ls=0.0,diis 5 -2763.3451051858 -1.03D-08 1.74D-06 1.04D-09 79.3 37117 37118 37119 Total DFT energy = -2763.345105185808 37120 One electron energy = -3828.886739237365 37121 Coulomb energy = 1171.107031559594 37122 Exchange-Corr. energy = -105.565397508037 37123 Nuclear repulsion energy = 0.000000000000 37124 37125 Numeric. integr. density = 35.999999987316 37126 37127 Total iterative time = 0.5s 37128 37129 37130 37131 DFT Final Molecular Orbital Analysis 37132 ------------------------------------ 37133 37134 Vector 8 Occ=2.000000D+00 E=-7.279653D+00 37135 MO Center= 4.0D-16, -1.1D-16, -6.1D-17, r^2= 9.7D-02 37136 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37137 ----- ------------ --------------- ----- ------------ --------------- 37138 10 1.009124 1 Kr py 7 -0.414371 1 Kr py 37139 9 -0.399969 1 Kr px 6 0.164237 1 Kr px 37140 37141 Vector 9 Occ=2.000000D+00 E=-7.279653D+00 37142 MO Center= -3.4D-17, 6.4D-18, 2.0D-16, r^2= 9.7D-02 37143 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37144 ----- ------------ --------------- ----- ------------ --------------- 37145 11 1.037136 1 Kr pz 8 -0.425873 1 Kr pz 37146 9 -0.253318 1 Kr px 10 -0.236915 1 Kr py 37147 37148 Vector 10 Occ=2.000000D+00 E=-3.199296D+00 37149 MO Center= 4.8D-17, 6.4D-18, -6.7D-17, r^2= 1.1D-01 37150 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37151 ----- ------------ --------------- ----- ------------ --------------- 37152 20 1.440869 1 Kr dxz 22 -0.619179 1 Kr dyz 37153 18 -0.375749 1 Kr dxx 23 0.277808 1 Kr dzz 37154 19 -0.233540 1 Kr dxy 37155 37156 Vector 11 Occ=2.000000D+00 E=-3.199296D+00 37157 MO Center= 9.1D-17, 2.4D-16, 3.0D-17, r^2= 1.1D-01 37158 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37159 ----- ------------ --------------- ----- ------------ --------------- 37160 22 1.567572 1 Kr dyz 20 0.620105 1 Kr dxz 37161 19 -0.307887 1 Kr dxy 37162 37163 Vector 12 Occ=2.000000D+00 E=-3.199296D+00 37164 MO Center= -7.1D-17, -7.7D-17, -4.0D-17, r^2= 1.1D-01 37165 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37166 ----- ------------ --------------- ----- ------------ --------------- 37167 19 1.220604 1 Kr dxy 18 -0.634840 1 Kr dxx 37168 23 0.497807 1 Kr dzz 22 0.310847 1 Kr dyz 37169 20 -0.210278 1 Kr dxz 37170 37171 Vector 13 Occ=2.000000D+00 E=-3.199296D+00 37172 MO Center= -2.8D-18, 2.4D-17, -4.1D-17, r^2= 1.1D-01 37173 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37174 ----- ------------ --------------- ----- ------------ --------------- 37175 19 1.143557 1 Kr dxy 20 0.681115 1 Kr dxz 37176 18 0.558936 1 Kr dxx 23 -0.534870 1 Kr dzz 37177 37178 Vector 14 Occ=2.000000D+00 E=-3.199296D+00 37179 MO Center= 2.4D-17, -1.9D-17, -8.2D-17, r^2= 1.1D-01 37180 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37181 ----- ------------ --------------- ----- ------------ --------------- 37182 21 0.975124 1 Kr dyy 23 -0.610710 1 Kr dzz 37183 18 -0.364414 1 Kr dxx 22 0.180274 1 Kr dyz 37184 19 -0.151684 1 Kr dxy 37185 37186 Vector 15 Occ=2.000000D+00 E=-8.201611D-01 37187 MO Center= -1.1D-16, -2.3D-16, 1.3D-17, r^2= 8.2D-01 37188 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37189 ----- ------------ --------------- ----- ------------ --------------- 37190 4 0.684009 1 Kr s 3 0.467521 1 Kr s 37191 5 -0.455962 1 Kr s 2 0.173025 1 Kr s 37192 37193 Vector 16 Occ=2.000000D+00 E=-3.438207D-01 37194 MO Center= 5.7D-16, 1.7D-16, 1.2D-16, r^2= 1.2D+00 37195 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37196 ----- ------------ --------------- ----- ------------ --------------- 37197 14 0.816289 1 Kr pz 11 0.376069 1 Kr pz 37198 12 -0.270339 1 Kr px 17 0.246632 1 Kr pz 37199 13 0.207432 1 Kr py 37200 37201 Vector 17 Occ=2.000000D+00 E=-3.438207D-01 37202 MO Center= 3.9D-16, -7.4D-16, 9.3D-16, r^2= 1.2D+00 37203 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37204 ----- ------------ --------------- ----- ------------ --------------- 37205 12 0.842048 1 Kr px 9 0.387937 1 Kr px 37206 14 0.257392 1 Kr pz 15 0.254415 1 Kr px 37207 37208 Vector 18 Occ=2.000000D+00 E=-3.438207D-01 37209 MO Center= -7.7D-17, 5.3D-17, 4.3D-17, r^2= 1.2D+00 37210 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37211 ----- ------------ --------------- ----- ------------ --------------- 37212 13 0.855726 1 Kr py 10 0.394238 1 Kr py 37213 16 0.258547 1 Kr py 14 -0.223295 1 Kr pz 37214 37215 Vector 19 Occ=0.000000D+00 E= 2.645871D-01 37216 MO Center= 5.7D-13, -7.1D-13, -1.2D-13, r^2= 3.6D+00 37217 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37218 ----- ------------ --------------- ----- ------------ --------------- 37219 16 0.985718 1 Kr py 13 -0.856035 1 Kr py 37220 15 -0.786707 1 Kr px 12 0.683206 1 Kr px 37221 10 -0.278626 1 Kr py 9 0.222373 1 Kr px 37222 17 0.165498 1 Kr pz 37223 37224 Vector 20 Occ=0.000000D+00 E= 2.645871D-01 37225 MO Center= 3.2D-15, 2.7D-15, -3.2D-15, r^2= 3.6D+00 37226 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37227 ----- ------------ --------------- ----- ------------ --------------- 37228 17 -0.773062 1 Kr pz 15 0.722216 1 Kr px 37229 16 0.706199 1 Kr py 14 0.671357 1 Kr pz 37230 12 -0.627200 1 Kr px 13 -0.613290 1 Kr py 37231 11 0.218516 1 Kr pz 9 -0.204144 1 Kr px 37232 10 -0.199617 1 Kr py 37233 37234 Vector 21 Occ=0.000000D+00 E= 2.645871D-01 37235 MO Center= -1.4D-13, -7.8D-14, -2.0D-13, r^2= 3.6D+00 37236 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37237 ----- ------------ --------------- ----- ------------ --------------- 37238 17 0.996455 1 Kr pz 14 -0.865360 1 Kr pz 37239 15 0.690966 1 Kr px 12 -0.600061 1 Kr px 37240 16 0.384163 1 Kr py 13 -0.333622 1 Kr py 37241 11 -0.281661 1 Kr pz 9 -0.195311 1 Kr px 37242 37243 Vector 22 Occ=0.000000D+00 E= 2.655202D-01 37244 MO Center= -4.3D-13, 7.8D-13, 3.2D-13, r^2= 2.7D+00 37245 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37246 ----- ------------ --------------- ----- ------------ --------------- 37247 5 3.498759 1 Kr s 4 1.907667 1 Kr s 37248 24 -0.683735 1 Kr dxx 27 -0.683735 1 Kr dyy 37249 29 -0.683735 1 Kr dzz 3 -0.309892 1 Kr s 37250 2 0.193893 1 Kr s 37251 37252 Vector 23 Occ=0.000000D+00 E= 4.553864D-01 37253 MO Center= -1.1D-16, 3.1D-16, -8.4D-18, r^2= 1.2D+00 37254 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37255 ----- ------------ --------------- ----- ------------ --------------- 37256 25 1.755009 1 Kr dxy 19 -0.383141 1 Kr dxy 37257 37258 Vector 24 Occ=0.000000D+00 E= 4.553864D-01 37259 MO Center= -5.8D-16, -2.7D-17, 1.9D-16, r^2= 1.2D+00 37260 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37261 ----- ------------ --------------- ----- ------------ --------------- 37262 27 0.881949 1 Kr dyy 24 -0.755540 1 Kr dxx 37263 26 0.501902 1 Kr dxz 28 -0.361441 1 Kr dyz 37264 21 -0.192541 1 Kr dyy 18 0.164944 1 Kr dxx 37265 37266 Vector 25 Occ=0.000000D+00 E= 4.553864D-01 37267 MO Center= 2.5D-16, 1.8D-16, -3.8D-16, r^2= 1.2D+00 37268 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37269 ----- ------------ --------------- ----- ------------ --------------- 37270 29 0.891935 1 Kr dzz 28 -0.741226 1 Kr dyz 37271 27 -0.488573 1 Kr dyy 26 0.416157 1 Kr dxz 37272 24 -0.403362 1 Kr dxx 23 -0.194721 1 Kr dzz 37273 22 0.161819 1 Kr dyz 37274 37275 Vector 26 Occ=0.000000D+00 E= 4.553864D-01 37276 MO Center= -3.0D-16, 1.7D-16, -1.5D-17, r^2= 1.2D+00 37277 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37278 ----- ------------ --------------- ----- ------------ --------------- 37279 28 1.131783 1 Kr dyz 26 -0.880148 1 Kr dxz 37280 24 -0.547008 1 Kr dxx 29 0.469762 1 Kr dzz 37281 22 -0.247083 1 Kr dyz 20 0.192147 1 Kr dxz 37282 37283 Vector 27 Occ=0.000000D+00 E= 4.553864D-01 37284 MO Center= -8.1D-16, -6.0D-16, -7.3D-16, r^2= 1.2D+00 37285 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37286 ----- ------------ --------------- ----- ------------ --------------- 37287 26 1.381483 1 Kr dxz 28 1.066829 1 Kr dyz 37288 20 -0.301596 1 Kr dxz 22 -0.232902 1 Kr dyz 37289 37290 Vector 28 Occ=0.000000D+00 E= 1.722283D+00 37291 MO Center= -3.2D-16, 2.0D-16, 1.9D-16, r^2= 1.7D+00 37292 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37293 ----- ------------ --------------- ----- ------------ --------------- 37294 5 4.073388 1 Kr s 24 -1.981792 1 Kr dxx 37295 27 -1.981792 1 Kr dyy 29 -1.981792 1 Kr dzz 37296 3 -0.928306 1 Kr s 4 -0.496989 1 Kr s 37297 2 -0.157143 1 Kr s 37298 37299 ----------------------- 37300 Performance information 37301 ----------------------- 37302 37303 Timer overhead = 4.00D-07 seconds/call 37304 37305 Nr. of calls CPU time (s) Wall time (s) GFlops 37306 --------------- ------------------- ------------------------------ ------------------- 37307Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 37308dft: 1-e 5 5 5 0.0 0.0 0.0 2.46E-4 2.47E-4 2.48E-4 4.96E-5 0.0 0.0 0.0 37309dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 37310dft: xc 5 5 5 0.54 0.54 0.54 0.54 0.54 0.54 0.11 0.0 0.0 0.0 37311dft:xcrho 45 50 55 3.90E-2 4.17E-2 4.50E-2 4.02E-2 4.22E-2 4.45E-2 8.08E-4 0.0 0.0 0.0 37312dft:tabcd 45 50 55 5.80E-2 5.90E-2 6.10E-2 5.84E-2 5.92E-2 6.10E-2 1.11E-3 0.0 0.0 0.0 37313dft:ebf 45 50 55 3.40E-2 3.57E-2 3.70E-2 3.49E-2 3.67E-2 3.85E-2 7.00E-4 0.0 0.0 0.0 37314dft:excf 45 50 55 1.00E-2 1.27E-2 1.60E-2 1.20E-2 1.27E-2 1.34E-2 2.44E-4 0.0 0.0 0.0 37315dft:diag 6 6 6 1.00E-3 1.00E-3 1.00E-3 8.28E-4 8.29E-4 8.31E-4 1.38E-4 0.0 0.0 0.0 37316dft:vcoul 5 5 5 0.0 0.0 0.0 3.91E-5 4.04E-5 4.20E-5 8.39E-6 0.0 0.0 0.0 37317dft:bld12 5 5 5 1.00E-3 1.75E-3 2.00E-3 6.45E-4 6.45E-4 6.45E-4 1.29E-4 0.0 0.0 0.0 37318dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 2.13E-3 2.13E-3 2.14E-3 4.27E-4 0.0 0.0 0.0 37319dft:fockb 5 5 5 0.54 0.54 0.54 0.54 0.54 0.54 0.11 0.0 0.0 0.0 37320dft:dgemm 41 41 41 0.0 7.50E-4 1.00E-3 1.59E-3 1.64E-3 1.66E-3 4.05E-5 0.0 0.0 0.0 37321dft:scfen 1 1 1 4.00E-3 4.25E-3 5.00E-3 4.50E-3 4.51E-3 4.51E-3 4.51E-3 0.0 0.0 0.0 37322dft:scf 1 1 1 0.68 0.68 0.68 0.68 0.68 0.68 0.68 0.0 0.0 0.0 37323dft:total 1 1 1 0.69 0.70 0.70 0.71 0.71 0.71 0.71 0.0 0.0 0.0 37324 37325 The average no. of pstat calls per process was 2.81D+02 37326 with a timing overhead of 1.12D-04s 37327 37328 37329 Task times cpu: 0.7s wall: 0.7s 37330 37331 37332 NWChem Input Module 37333 ------------------- 37334 37335 37336 37337 NWChem DFT Module 37338 ----------------- 37339 37340 37341 37342 37343 Summary of "ao basis" -> "ao basis" (cartesian) 37344 ------------------------------------------------------------------------------ 37345 Tag Description Shells Functions and Types 37346 ---------------- ------------------------------ ------ --------------------- 37347 Kr user specified 11 29 5s4p2d 37348 37349 37350 Caching 1-el integrals 37351 37352 General Information 37353 ------------------- 37354 SCF calculation type: DFT 37355 Wavefunction type: closed shell. 37356 No. of atoms : 1 37357 No. of electrons : 36 37358 Alpha electrons : 18 37359 Beta electrons : 18 37360 Charge : 0 37361 Spin multiplicity: 1 37362 Use of symmetry is: off; symmetry adaption is: off 37363 Maximum number of iterations: 30 37364 AO basis - number of functions: 29 37365 number of shells: 11 37366 Convergence on energy requested: 1.00D-06 37367 Convergence on density requested: 1.00D-05 37368 Convergence on gradient requested: 5.00D-04 37369 37370 XC Information 37371 -------------- 37372 Slater Exchange Functional 1.000 local 37373 VWN V Correlation Functional 1.000 local 37374 37375 Grid Information 37376 ---------------- 37377 Grid used for XC integration: medium 37378 Radial quadrature: Mura-Knowles 37379 Angular quadrature: Lebedev. 37380 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 37381 --- ---------- --------- --------- --------- 37382 Kr 1.15 112 5.0 590 37383 Grid pruning is: on 37384 Number of quadrature shells: 112 37385 Spatial weights used: Erf1 37386 37387 Convergence Information 37388 ----------------------- 37389 Convergence aids based upon iterative change in 37390 total energy or number of iterations. 37391 Levelshifting, if invoked, occurs when the 37392 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 37393 DIIS, if invoked, will attempt to extrapolate 37394 using up to (NFOCK): 10 stored Fock matrices. 37395 37396 Damping( 0%) Levelshifting(0.5) DIIS 37397 --------------- ------------------- --------------- 37398 dE on: start ASAP start 37399 dE off: 2 iters 30 iters 30 iters 37400 37401 37402 Screening Tolerance Information 37403 ------------------------------- 37404 Density screening/tol_rho: 1.00D-10 37405 AO Gaussian exp screening on grid/accAOfunc: 14 37406 CD Gaussian exp screening on grid/accCDfunc: 20 37407 XC Gaussian exp screening on grid/accXCfunc: 20 37408 Schwarz screening/accCoul: 1.00D-08 37409 37410 ================================== 37411 === Current Density Functional === 37412 ================================== 37413 37414 0.28000000 Hartree-Fock Exchange 37415 1.00000000 M05 (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) 37416 37417 Superposition of Atomic Density Guess 37418 ------------------------------------- 37419 37420 Sum of atomic energies: -2751.43658543 37421 37422 Non-variational initial energy 37423 ------------------------------ 37424 37425 Total energy = -2751.436585 37426 1-e energy = -3827.731820 37427 2-e energy = 1076.295235 37428 HOMO = -0.525439 37429 LUMO = 0.441898 37430 37431 Time after variat. SCF: 79.5 37432 Time prior to 1st pass: 79.5 37433 37434 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 37435 Record size in doubles = 12289 No. of grid_pts per rec = 3070 37436 Max. records in memory = 7 Max. recs in file = 253312716 37437 37438 37439 Memory utilization after 1st SCF pass: 37440 Heap Space remaining (MW): 13.02 13016800 37441 Stack Space remaining (MW): 13.11 13106953 37442 37443 convergence iter energy DeltaE RMS-Dens Diis-err time 37444 ---------------- ----- ----------------- --------- --------- --------- ------ 37445 d= 0,ls=0.0,diis 1 -2753.1907665369 -2.75D+03 7.40D-03 7.80D-02 79.6 37446 d= 0,ls=0.0,diis 2 -2753.1919635202 -1.20D-03 3.05D-04 1.77D-04 79.8 37447 d= 0,ls=0.0,diis 3 -2753.1919714649 -7.94D-06 6.15D-05 9.48D-07 79.9 37448 d= 0,ls=0.0,diis 4 -2753.1919715665 -1.02D-07 1.82D-05 1.43D-07 80.1 37449 d= 0,ls=0.0,diis 5 -2753.1919715865 -2.00D-08 1.22D-06 7.35D-10 80.2 37450 37451 37452 Total DFT energy = -2753.191971586497 37453 One electron energy = -3827.681853398794 37454 Coulomb energy = 1169.832639079310 37455 Exchange-Corr. energy = -95.342757267012 37456 Nuclear repulsion energy = 0.000000000000 37457 37458 Numeric. integr. density = 35.999999987085 37459 37460 Total iterative time = 0.7s 37461 37462 37463 37464 DFT Final Molecular Orbital Analysis 37465 ------------------------------------ 37466 37467 Vector 8 Occ=2.000000D+00 E=-7.486158D+00 37468 MO Center= 7.5D-17, -1.5D-16, 1.3D-16, r^2= 9.7D-02 37469 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37470 ----- ------------ --------------- ----- ------------ --------------- 37471 10 0.774620 1 Kr py 9 0.602563 1 Kr px 37472 11 0.479354 1 Kr pz 7 -0.319197 1 Kr py 37473 6 -0.248297 1 Kr px 8 -0.197527 1 Kr pz 37474 37475 Vector 9 Occ=2.000000D+00 E=-7.486158D+00 37476 MO Center= 9.8D-17, 1.9D-16, 1.0D-16, r^2= 9.7D-02 37477 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37478 ----- ------------ --------------- ----- ------------ --------------- 37479 11 0.981274 1 Kr pz 8 -0.404352 1 Kr pz 37480 10 -0.368205 1 Kr py 9 -0.307285 1 Kr px 37481 7 0.151726 1 Kr py 37482 37483 Vector 10 Occ=2.000000D+00 E=-3.300491D+00 37484 MO Center= -1.2D-17, -1.4D-18, 4.9D-18, r^2= 1.1D-01 37485 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37486 ----- ------------ --------------- ----- ------------ --------------- 37487 20 1.636283 1 Kr dxz 19 -0.267258 1 Kr dxy 37488 18 -0.243596 1 Kr dxx 22 -0.176368 1 Kr dyz 37489 21 0.165675 1 Kr dyy 37490 37491 Vector 11 Occ=2.000000D+00 E=-3.300491D+00 37492 MO Center= -6.3D-18, 2.1D-17, 5.5D-18, r^2= 1.1D-01 37493 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37494 ----- ------------ --------------- ----- ------------ --------------- 37495 21 -0.820596 1 Kr dyy 18 0.815992 1 Kr dxx 37496 20 0.425639 1 Kr dxz 19 0.245174 1 Kr dxy 37497 22 -0.214271 1 Kr dyz 37498 37499 Vector 12 Occ=2.000000D+00 E=-3.300491D+00 37500 MO Center= -5.1D-17, -3.3D-17, -2.6D-17, r^2= 1.1D-01 37501 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37502 ----- ------------ --------------- ----- ------------ --------------- 37503 19 1.575128 1 Kr dxy 22 0.580199 1 Kr dyz 37504 20 0.247828 1 Kr dxz 18 -0.167310 1 Kr dxx 37505 37506 Vector 13 Occ=2.000000D+00 E=-3.300491D+00 37507 MO Center= -9.2D-18, -4.7D-18, 1.3D-17, r^2= 1.1D-01 37508 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37509 ----- ------------ --------------- ----- ------------ --------------- 37510 22 1.590415 1 Kr dyz 19 -0.549949 1 Kr dxy 37511 18 0.186307 1 Kr dxx 20 0.161606 1 Kr dxz 37512 37513 Vector 14 Occ=2.000000D+00 E=-3.300491D+00 37514 MO Center= 8.4D-17, 2.2D-17, -1.5D-16, r^2= 1.1D-01 37515 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37516 ----- ------------ --------------- ----- ------------ --------------- 37517 23 0.977448 1 Kr dzz 21 -0.529482 1 Kr dyy 37518 18 -0.447966 1 Kr dxx 19 -0.225086 1 Kr dxy 37519 22 0.150349 1 Kr dyz 37520 37521 Vector 15 Occ=2.000000D+00 E=-9.123992D-01 37522 MO Center= -2.4D-15, -7.4D-16, 2.1D-15, r^2= 8.3D-01 37523 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37524 ----- ------------ --------------- ----- ------------ --------------- 37525 4 0.664243 1 Kr s 3 0.451472 1 Kr s 37526 5 -0.411574 1 Kr s 2 0.170220 1 Kr s 37527 37528 Vector 16 Occ=2.000000D+00 E=-3.966252D-01 37529 MO Center= -1.1D-15, 5.2D-16, 1.3D-15, r^2= 1.2D+00 37530 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37531 ----- ------------ --------------- ----- ------------ --------------- 37532 12 0.621738 1 Kr px 14 0.514875 1 Kr pz 37533 13 -0.356400 1 Kr py 9 0.288208 1 Kr px 37534 11 0.238672 1 Kr pz 15 0.190036 1 Kr px 37535 10 -0.165210 1 Kr py 17 0.157373 1 Kr pz 37536 37537 Vector 17 Occ=2.000000D+00 E=-3.966252D-01 37538 MO Center= -6.3D-16, 9.2D-16, 6.5D-16, r^2= 1.2D+00 37539 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37540 ----- ------------ --------------- ----- ------------ --------------- 37541 13 0.785540 1 Kr py 12 0.396766 1 Kr px 37542 10 0.364139 1 Kr py 16 0.240102 1 Kr py 37543 9 0.183922 1 Kr px 37544 37545 Vector 18 Occ=2.000000D+00 E=-3.966252D-01 37546 MO Center= -8.5D-17, 7.4D-16, -3.9D-15, r^2= 1.2D+00 37547 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37548 ----- ------------ --------------- ----- ------------ --------------- 37549 14 0.713723 1 Kr pz 12 -0.484452 1 Kr px 37550 11 0.330848 1 Kr pz 9 -0.224569 1 Kr px 37551 17 0.218151 1 Kr pz 13 0.185960 1 Kr py 37552 37553 Vector 19 Occ=0.000000D+00 E= 3.115129D-01 37554 MO Center= -1.3D-13, -3.4D-14, -2.2D-14, r^2= 3.6D+00 37555 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37556 ----- ------------ --------------- ----- ------------ --------------- 37557 15 1.212310 1 Kr px 12 -1.054886 1 Kr px 37558 9 -0.345116 1 Kr px 16 0.323112 1 Kr py 37559 13 -0.281155 1 Kr py 17 0.206237 1 Kr pz 37560 14 -0.179456 1 Kr pz 37561 37562 Vector 20 Occ=0.000000D+00 E= 3.115129D-01 37563 MO Center= -9.0D-15, 3.3D-14, 5.6D-16, r^2= 3.6D+00 37564 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37565 ----- ------------ --------------- ----- ------------ --------------- 37566 16 1.227730 1 Kr py 13 -1.068305 1 Kr py 37567 10 -0.349506 1 Kr py 15 -0.330166 1 Kr px 37568 12 0.287292 1 Kr px 37569 37570 Vector 21 Occ=0.000000D+00 E= 3.115129D-01 37571 MO Center= -1.9D-14, -6.5D-15, 1.2D-13, r^2= 3.6D+00 37572 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37573 ----- ------------ --------------- ----- ------------ --------------- 37574 17 1.254511 1 Kr pz 14 -1.091607 1 Kr pz 37575 11 -0.357129 1 Kr pz 15 -0.194746 1 Kr px 37576 12 0.169458 1 Kr px 37577 37578 Vector 22 Occ=0.000000D+00 E= 3.246498D-01 37579 MO Center= 1.6D-13, 7.8D-15, -1.0D-13, r^2= 2.8D+00 37580 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37581 ----- ------------ --------------- ----- ------------ --------------- 37582 5 3.614857 1 Kr s 4 1.896206 1 Kr s 37583 24 -0.741982 1 Kr dxx 27 -0.741982 1 Kr dyy 37584 29 -0.741982 1 Kr dzz 3 -0.334319 1 Kr s 37585 2 0.190237 1 Kr s 37586 37587 Vector 23 Occ=0.000000D+00 E= 5.180867D-01 37588 MO Center= 2.2D-15, 2.5D-17, 1.5D-16, r^2= 1.2D+00 37589 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37590 ----- ------------ --------------- ----- ------------ --------------- 37591 24 0.971600 1 Kr dxx 27 -0.739882 1 Kr dyy 37592 29 -0.231717 1 Kr dzz 18 -0.215155 1 Kr dxx 37593 21 0.163843 1 Kr dyy 37594 37595 Vector 24 Occ=0.000000D+00 E= 5.180867D-01 37596 MO Center= 1.1D-15, -3.9D-16, -8.0D-16, r^2= 1.2D+00 37597 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37598 ----- ------------ --------------- ----- ------------ --------------- 37599 26 1.546598 1 Kr dxz 29 0.442202 1 Kr dzz 37600 20 -0.342485 1 Kr dxz 25 0.319146 1 Kr dxy 37601 27 -0.313565 1 Kr dyy 37602 37603 Vector 25 Occ=0.000000D+00 E= 5.180867D-01 37604 MO Center= 4.7D-17, 3.6D-16, 1.5D-15, r^2= 1.2D+00 37605 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37606 ----- ------------ --------------- ----- ------------ --------------- 37607 29 0.886063 1 Kr dzz 26 -0.791807 1 Kr dxz 37608 27 -0.623153 1 Kr dyy 24 -0.262910 1 Kr dxx 37609 23 -0.196213 1 Kr dzz 20 0.175341 1 Kr dxz 37610 37611 Vector 26 Occ=0.000000D+00 E= 5.180867D-01 37612 MO Center= 1.4D-15, -1.7D-15, 2.4D-16, r^2= 1.2D+00 37613 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37614 ----- ------------ --------------- ----- ------------ --------------- 37615 25 1.733816 1 Kr dxy 19 -0.383943 1 Kr dxy 37616 26 -0.307489 1 Kr dxz 37617 37618 Vector 27 Occ=0.000000D+00 E= 5.180867D-01 37619 MO Center= -1.1D-16, -1.2D-15, -4.7D-16, r^2= 1.2D+00 37620 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37621 ----- ------------ --------------- ----- ------------ --------------- 37622 28 1.758510 1 Kr dyz 22 -0.389412 1 Kr dyz 37623 37624 Vector 28 Occ=0.000000D+00 E= 1.848412D+00 37625 MO Center= -2.2D-16, -1.8D-16, 2.6D-18, r^2= 1.7D+00 37626 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37627 ----- ------------ --------------- ----- ------------ --------------- 37628 5 3.973920 1 Kr s 24 -1.959394 1 Kr dxx 37629 27 -1.959394 1 Kr dyy 29 -1.959394 1 Kr dzz 37630 3 -0.938533 1 Kr s 4 -0.561812 1 Kr s 37631 2 -0.165128 1 Kr s 37632 37633 ----------------------- 37634 Performance information 37635 ----------------------- 37636 37637 Timer overhead = 5.00D-07 seconds/call 37638 37639 Nr. of calls CPU time (s) Wall time (s) GFlops 37640 --------------- ------------------- ------------------------------ ------------------- 37641Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 37642dft: 1-e 5 5 5 0.0 0.0 0.0 2.42E-4 2.45E-4 2.48E-4 4.95E-5 0.0 0.0 0.0 37643dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 37644dft: xc 5 5 5 0.70 0.71 0.71 0.71 0.71 0.71 0.14 0.0 0.0 0.0 37645dft:xcrho 40 50 55 9.20E-2 9.57E-2 0.10 9.33E-2 9.59E-2 9.86E-2 1.79E-3 0.0 0.0 0.0 37646dft:tabcd 40 50 55 6.10E-2 6.30E-2 6.60E-2 5.95E-2 6.12E-2 6.38E-2 1.16E-3 0.0 0.0 0.0 37647dft:ebf 40 50 55 3.30E-2 3.65E-2 3.90E-2 3.43E-2 3.67E-2 3.92E-2 7.12E-4 0.0 0.0 0.0 37648dft:excf 40 50 55 3.20E-2 3.47E-2 3.70E-2 3.43E-2 3.62E-2 3.81E-2 6.93E-4 0.0 0.0 0.0 37649dft:diag 6 6 6 0.0 0.0 0.0 8.22E-4 8.24E-4 8.26E-4 1.38E-4 0.0 0.0 0.0 37650dft:vcoul 5 5 5 0.0 7.49E-4 1.00E-3 4.53E-5 4.72E-5 4.82E-5 9.63E-6 0.0 0.0 0.0 37651dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 6.35E-4 6.37E-4 6.39E-4 1.28E-4 0.0 0.0 0.0 37652dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 2.14E-3 2.14E-3 2.15E-3 4.29E-4 0.0 0.0 0.0 37653dft:fockb 5 5 5 0.70 0.71 0.71 0.71 0.71 0.71 0.14 0.0 0.0 0.0 37654dft:dgemm 41 41 41 3.00E-3 3.75E-3 4.00E-3 1.63E-3 1.68E-3 1.69E-3 4.13E-5 0.0 0.0 0.0 37655dft:scfen 1 1 1 1.00E-3 1.75E-3 3.00E-3 4.51E-3 4.51E-3 4.51E-3 4.51E-3 0.0 0.0 0.0 37656dft:scf 1 1 1 0.84 0.84 0.84 0.85 0.85 0.85 0.85 0.0 0.0 0.0 37657dft:total 1 1 1 0.86 0.86 0.86 0.87 0.87 0.87 0.87 0.0 0.0 0.0 37658 37659 The average no. of pstat calls per process was 2.81D+02 37660 with a timing overhead of 1.40D-04s 37661 37662 37663 Task times cpu: 0.9s wall: 0.9s 37664 37665 37666 NWChem Input Module 37667 ------------------- 37668 37669 37670 37671 NWChem DFT Module 37672 ----------------- 37673 37674 37675 37676 37677 Summary of "ao basis" -> "ao basis" (cartesian) 37678 ------------------------------------------------------------------------------ 37679 Tag Description Shells Functions and Types 37680 ---------------- ------------------------------ ------ --------------------- 37681 Kr user specified 11 29 5s4p2d 37682 37683 37684 Caching 1-el integrals 37685 37686 General Information 37687 ------------------- 37688 SCF calculation type: DFT 37689 Wavefunction type: closed shell. 37690 No. of atoms : 1 37691 No. of electrons : 36 37692 Alpha electrons : 18 37693 Beta electrons : 18 37694 Charge : 0 37695 Spin multiplicity: 1 37696 Use of symmetry is: off; symmetry adaption is: off 37697 Maximum number of iterations: 30 37698 AO basis - number of functions: 29 37699 number of shells: 11 37700 Convergence on energy requested: 1.00D-06 37701 Convergence on density requested: 1.00D-05 37702 Convergence on gradient requested: 5.00D-04 37703 37704 XC Information 37705 -------------- 37706 Slater Exchange Functional 1.000 local 37707 VWN V Correlation Functional 1.000 local 37708 37709 Grid Information 37710 ---------------- 37711 Grid used for XC integration: medium 37712 Radial quadrature: Mura-Knowles 37713 Angular quadrature: Lebedev. 37714 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 37715 --- ---------- --------- --------- --------- 37716 Kr 1.15 112 5.0 590 37717 Grid pruning is: on 37718 Number of quadrature shells: 112 37719 Spatial weights used: Erf1 37720 37721 Convergence Information 37722 ----------------------- 37723 Convergence aids based upon iterative change in 37724 total energy or number of iterations. 37725 Levelshifting, if invoked, occurs when the 37726 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 37727 DIIS, if invoked, will attempt to extrapolate 37728 using up to (NFOCK): 10 stored Fock matrices. 37729 37730 Damping( 0%) Levelshifting(0.5) DIIS 37731 --------------- ------------------- --------------- 37732 dE on: start ASAP start 37733 dE off: 2 iters 30 iters 30 iters 37734 37735 37736 Screening Tolerance Information 37737 ------------------------------- 37738 Density screening/tol_rho: 1.00D-10 37739 AO Gaussian exp screening on grid/accAOfunc: 14 37740 CD Gaussian exp screening on grid/accCDfunc: 20 37741 XC Gaussian exp screening on grid/accXCfunc: 20 37742 Schwarz screening/accCoul: 1.00D-08 37743 37744 ================================== 37745 === Current Density Functional === 37746 ================================== 37747 37748 0.56000000 Hartree-Fock Exchange 37749 1.00000000 M05-2X (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) 37750 37751 Superposition of Atomic Density Guess 37752 ------------------------------------- 37753 37754 Sum of atomic energies: -2751.43658543 37755 37756 Non-variational initial energy 37757 ------------------------------ 37758 37759 Total energy = -2751.436585 37760 1-e energy = -3827.731820 37761 2-e energy = 1076.295235 37762 HOMO = -0.525439 37763 LUMO = 0.441898 37764 37765 Time after variat. SCF: 80.4 37766 Time prior to 1st pass: 80.4 37767 37768 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 37769 Record size in doubles = 12289 No. of grid_pts per rec = 3070 37770 Max. records in memory = 7 Max. recs in file = 253312716 37771 37772 37773 Memory utilization after 1st SCF pass: 37774 Heap Space remaining (MW): 13.02 13016800 37775 Stack Space remaining (MW): 13.11 13106953 37776 37777 convergence iter energy DeltaE RMS-Dens Diis-err time 37778 ---------------- ----- ----------------- --------- --------- --------- ------ 37779 d= 0,ls=0.0,diis 1 -2753.2216439031 -2.75D+03 8.40D-03 1.73D+00 80.5 37780 d= 0,ls=0.0,diis 2 -2753.2254695096 -3.83D-03 7.60D-04 1.65D-04 80.7 37781 d= 0,ls=0.0,diis 3 -2753.2254855050 -1.60D-05 2.14D-04 2.45D-05 80.8 37782 d= 0,ls=0.0,diis 4 -2753.2254883209 -2.82D-06 1.58D-05 1.80D-07 80.9 37783 d= 0,ls=0.0,diis 5 -2753.2254883379 -1.70D-08 8.46D-07 1.07D-10 81.1 37784 37785 37786 Total DFT energy = -2753.225488337854 37787 One electron energy = -3827.948306641490 37788 Coulomb energy = 1170.092677252501 37789 Exchange-Corr. energy = -95.369858948865 37790 Nuclear repulsion energy = 0.000000000000 37791 37792 Numeric. integr. density = 35.999999987534 37793 37794 Total iterative time = 0.7s 37795 37796 37797 37798 DFT Final Molecular Orbital Analysis 37799 ------------------------------------ 37800 37801 Vector 8 Occ=2.000000D+00 E=-7.720842D+00 37802 MO Center= 1.3D-12, 1.6D-12, 1.1D-12, r^2= 9.7D-02 37803 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37804 ----- ------------ --------------- ----- ------------ --------------- 37805 10 0.726620 1 Kr py 9 0.616293 1 Kr px 37806 11 0.532013 1 Kr pz 7 -0.299964 1 Kr py 37807 6 -0.254418 1 Kr px 8 -0.219626 1 Kr pz 37808 37809 Vector 9 Occ=2.000000D+00 E=-7.720842D+00 37810 MO Center= -4.8D-13, -7.3D-13, -1.7D-13, r^2= 9.7D-02 37811 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37812 ----- ------------ --------------- ----- ------------ --------------- 37813 11 0.873371 1 Kr pz 10 -0.654032 1 Kr py 37814 8 -0.360546 1 Kr pz 7 0.269998 1 Kr py 37815 37816 Vector 10 Occ=2.000000D+00 E=-3.512353D+00 37817 MO Center= 9.7D-15, 2.6D-13, 5.4D-13, r^2= 1.1D-01 37818 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37819 ----- ------------ --------------- ----- ------------ --------------- 37820 23 0.938003 1 Kr dzz 21 -0.623166 1 Kr dyy 37821 20 -0.466844 1 Kr dxz 18 -0.314837 1 Kr dxx 37822 37823 Vector 11 Occ=2.000000D+00 E=-3.512353D+00 37824 MO Center= 6.7D-13, 5.8D-13, 7.3D-13, r^2= 1.1D-01 37825 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37826 ----- ------------ --------------- ----- ------------ --------------- 37827 22 1.056522 1 Kr dyz 20 1.044654 1 Kr dxz 37828 19 0.725944 1 Kr dxy 21 -0.275891 1 Kr dyy 37829 23 0.173642 1 Kr dzz 37830 37831 Vector 12 Occ=2.000000D+00 E=-3.512353D+00 37832 MO Center= 6.3D-13, 3.1D-13, 7.6D-14, r^2= 1.1D-01 37833 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37834 ----- ------------ --------------- ----- ------------ --------------- 37835 19 1.277325 1 Kr dxy 20 -0.637815 1 Kr dxz 37836 21 0.481650 1 Kr dyy 18 -0.477459 1 Kr dxx 37837 37838 Vector 13 Occ=2.000000D+00 E=-3.512353D+00 37839 MO Center= 4.2D-13, 1.3D-14, -5.6D-14, r^2= 1.1D-01 37840 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37841 ----- ------------ --------------- ----- ------------ --------------- 37842 20 0.969356 1 Kr dxz 18 -0.749274 1 Kr dxx 37843 21 0.469398 1 Kr dyy 19 -0.398529 1 Kr dxy 37844 22 -0.386454 1 Kr dyz 23 0.279876 1 Kr dzz 37845 37846 Vector 14 Occ=2.000000D+00 E=-3.512353D+00 37847 MO Center= -1.6D-14, 5.5D-13, 4.3D-13, r^2= 1.1D-01 37848 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37849 ----- ------------ --------------- ----- ------------ --------------- 37850 22 1.295220 1 Kr dyz 19 -0.806417 1 Kr dxy 37851 20 -0.558816 1 Kr dxz 18 -0.300615 1 Kr dxx 37852 21 0.269358 1 Kr dyy 37853 37854 Vector 15 Occ=2.000000D+00 E=-1.002171D+00 37855 MO Center= 5.1D-12, 5.1D-12, 5.1D-12, r^2= 8.4D-01 37856 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37857 ----- ------------ --------------- ----- ------------ --------------- 37858 4 0.653222 1 Kr s 3 0.485903 1 Kr s 37859 5 -0.452407 1 Kr s 2 0.170741 1 Kr s 37860 37861 Vector 16 Occ=2.000000D+00 E=-4.566828D-01 37862 MO Center= -1.5D-11, -4.2D-12, -2.7D-13, r^2= 1.2D+00 37863 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37864 ----- ------------ --------------- ----- ------------ --------------- 37865 12 0.856859 1 Kr px 9 0.398051 1 Kr px 37866 15 0.256125 1 Kr px 13 0.227401 1 Kr py 37867 37868 Vector 17 Occ=2.000000D+00 E=-4.566828D-01 37869 MO Center= 2.2D-12, -9.0D-12, -1.3D-11, r^2= 1.2D+00 37870 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37871 ----- ------------ --------------- ----- ------------ --------------- 37872 14 0.721160 1 Kr pz 13 0.497569 1 Kr py 37873 11 0.335012 1 Kr pz 10 0.231144 1 Kr py 37874 17 0.215563 1 Kr pz 37875 37876 Vector 18 Occ=2.000000D+00 E=-4.566828D-01 37877 MO Center= -2.0D-13, -1.9D-13, -2.1D-13, r^2= 1.2D+00 37878 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37879 ----- ------------ --------------- ----- ------------ --------------- 37880 13 0.697601 1 Kr py 14 -0.515604 1 Kr pz 37881 10 0.324068 1 Kr py 11 -0.239522 1 Kr pz 37882 16 0.208521 1 Kr py 12 -0.182865 1 Kr px 37883 17 -0.154120 1 Kr pz 37884 37885 Vector 19 Occ=0.000000D+00 E= 3.484295D-01 37886 MO Center= -2.1D-10, 1.3D-10, 1.2D-10, r^2= 3.6D+00 37887 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37888 ----- ------------ --------------- ----- ------------ --------------- 37889 15 0.976902 1 Kr px 12 -0.846868 1 Kr px 37890 16 -0.580270 1 Kr py 17 -0.572809 1 Kr pz 37891 13 0.503031 1 Kr py 14 0.496564 1 Kr pz 37892 9 -0.277618 1 Kr px 10 0.164902 1 Kr py 37893 11 0.162782 1 Kr pz 37894 37895 Vector 20 Occ=0.000000D+00 E= 3.484295D-01 37896 MO Center= 3.3D-11, -2.7D-10, 3.3D-10, r^2= 3.6D+00 37897 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37898 ----- ------------ --------------- ----- ------------ --------------- 37899 17 0.981164 1 Kr pz 14 -0.850563 1 Kr pz 37900 16 -0.804342 1 Kr py 13 0.697277 1 Kr py 37901 11 -0.278829 1 Kr pz 10 0.228580 1 Kr py 37902 37903 Vector 21 Occ=0.000000D+00 E= 3.484295D-01 37904 MO Center= 2.2D-09, 2.1D-09, 1.5D-09, r^2= 3.6D+00 37905 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37906 ----- ------------ --------------- ----- ------------ --------------- 37907 15 0.809512 1 Kr px 16 0.797172 1 Kr py 37908 12 -0.701759 1 Kr px 13 -0.691061 1 Kr py 37909 17 0.573035 1 Kr pz 14 -0.496759 1 Kr pz 37910 9 -0.230049 1 Kr px 10 -0.226542 1 Kr py 37911 11 -0.162846 1 Kr pz 37912 37913 Vector 22 Occ=0.000000D+00 E= 3.508909D-01 37914 MO Center= -2.0D-09, -2.0D-09, -2.0D-09, r^2= 2.8D+00 37915 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37916 ----- ------------ --------------- ----- ------------ --------------- 37917 5 3.560917 1 Kr s 4 1.904367 1 Kr s 37918 24 -0.716924 1 Kr dxx 27 -0.716924 1 Kr dyy 37919 29 -0.716924 1 Kr dzz 3 -0.307602 1 Kr s 37920 2 0.193368 1 Kr s 37921 37922 Vector 23 Occ=0.000000D+00 E= 5.662557D-01 37923 MO Center= 9.9D-14, 8.1D-14, 1.0D-13, r^2= 1.2D+00 37924 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37925 ----- ------------ --------------- ----- ------------ --------------- 37926 26 1.261088 1 Kr dxz 25 0.898359 1 Kr dxy 37927 28 0.818532 1 Kr dyz 20 -0.277134 1 Kr dxz 37928 19 -0.197421 1 Kr dxy 22 -0.179879 1 Kr dyz 37929 37930 Vector 24 Occ=0.000000D+00 E= 5.662557D-01 37931 MO Center= -2.2D-14, 2.5D-14, 1.8D-14, r^2= 1.2D+00 37932 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37933 ----- ------------ --------------- ----- ------------ --------------- 37934 28 1.229079 1 Kr dyz 26 -0.825083 1 Kr dxz 37935 27 -0.546083 1 Kr dyy 24 0.302517 1 Kr dxx 37936 22 -0.270100 1 Kr dyz 29 0.243566 1 Kr dzz 37937 20 0.181319 1 Kr dxz 25 -0.164294 1 Kr dxy 37938 37939 Vector 25 Occ=0.000000D+00 E= 5.662557D-01 37940 MO Center= -6.7D-15, 5.1D-14, -7.4D-15, r^2= 1.2D+00 37941 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37942 ----- ------------ --------------- ----- ------------ --------------- 37943 25 1.178528 1 Kr dxy 28 -0.817990 1 Kr dyz 37944 27 -0.506054 1 Kr dyy 26 -0.467506 1 Kr dxz 37945 29 0.386832 1 Kr dzz 19 -0.258991 1 Kr dxy 37946 22 0.179760 1 Kr dyz 37947 37948 Vector 26 Occ=0.000000D+00 E= 5.662557D-01 37949 MO Center= 8.4D-14, 6.6D-14, 6.2D-14, r^2= 1.2D+00 37950 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37951 ----- ------------ --------------- ----- ------------ --------------- 37952 25 0.941089 1 Kr dxy 26 -0.776820 1 Kr dxz 37953 27 0.664232 1 Kr dyy 28 0.476381 1 Kr dyz 37954 29 -0.470715 1 Kr dzz 19 -0.206812 1 Kr dxy 37955 24 -0.193516 1 Kr dxx 20 0.170712 1 Kr dxz 37956 37957 Vector 27 Occ=0.000000D+00 E= 5.662557D-01 37958 MO Center= 8.8D-14, 1.6D-14, 6.7D-14, r^2= 1.2D+00 37959 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37960 ----- ------------ --------------- ----- ------------ --------------- 37961 24 0.946352 1 Kr dxx 29 -0.772631 1 Kr dzz 37962 18 -0.207968 1 Kr dxx 28 -0.199525 1 Kr dyz 37963 27 -0.173721 1 Kr dyy 23 0.169792 1 Kr dzz 37964 26 0.152870 1 Kr dxz 37965 37966 Vector 28 Occ=0.000000D+00 E= 1.888529D+00 37967 MO Center= -1.7D-12, -1.7D-12, -1.7D-12, r^2= 1.7D+00 37968 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37969 ----- ------------ --------------- ----- ------------ --------------- 37970 5 4.020046 1 Kr s 24 -1.969987 1 Kr dxx 37971 27 -1.969987 1 Kr dyy 29 -1.969987 1 Kr dzz 37972 3 -0.938992 1 Kr s 4 -0.533534 1 Kr s 37973 2 -0.165611 1 Kr s 37974 37975 ----------------------- 37976 Performance information 37977 ----------------------- 37978 37979 Timer overhead = 1.00D-07 seconds/call 37980 37981 Nr. of calls CPU time (s) Wall time (s) GFlops 37982 --------------- ------------------- ------------------------------ ------------------- 37983Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 37984dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.56E-4 2.57E-4 2.58E-4 5.16E-5 0.0 0.0 0.0 37985dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 37986dft: xc 5 5 5 0.70 0.70 0.71 0.71 0.71 0.71 0.14 0.0 0.0 0.0 37987dft:xcrho 40 50 55 9.10E-2 9.32E-2 9.60E-2 9.30E-2 9.54E-2 9.78E-2 1.78E-3 0.0 0.0 0.0 37988dft:tabcd 40 50 55 5.50E-2 5.82E-2 6.30E-2 6.01E-2 6.10E-2 6.28E-2 1.14E-3 0.0 0.0 0.0 37989dft:ebf 40 50 55 3.70E-2 3.90E-2 4.10E-2 3.43E-2 3.66E-2 3.89E-2 7.07E-4 0.0 0.0 0.0 37990dft:excf 40 50 55 3.00E-2 3.77E-2 4.60E-2 3.40E-2 3.63E-2 3.84E-2 6.97E-4 0.0 0.0 0.0 37991dft:diag 6 6 6 0.0 7.50E-4 1.00E-3 8.08E-4 8.19E-4 8.23E-4 1.37E-4 0.0 0.0 0.0 37992dft:vcoul 5 5 5 0.0 0.0 0.0 3.74E-5 3.89E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 37993dft:bld12 5 5 5 0.0 7.50E-4 1.00E-3 6.37E-4 6.39E-4 6.41E-4 1.28E-4 0.0 0.0 0.0 37994dft:diis 5 5 5 2.00E-3 2.50E-3 3.00E-3 2.13E-3 2.14E-3 2.14E-3 4.28E-4 0.0 0.0 0.0 37995dft:fockb 5 5 5 0.70 0.70 0.71 0.71 0.71 0.71 0.14 0.0 0.0 0.0 37996dft:dgemm 41 41 41 0.0 7.50E-4 1.00E-3 1.60E-3 1.65E-3 1.67E-3 4.06E-5 0.0 0.0 0.0 37997dft:scfen 1 1 1 3.00E-3 3.75E-3 4.00E-3 4.69E-3 4.69E-3 4.69E-3 4.69E-3 0.0 0.0 0.0 37998dft:scf 1 1 1 0.84 0.84 0.84 0.85 0.85 0.85 0.85 0.0 0.0 0.0 37999dft:total 1 1 1 0.86 0.86 0.87 0.87 0.87 0.87 0.87 0.0 0.0 0.0 38000 38001 The average no. of pstat calls per process was 2.81D+02 38002 with a timing overhead of 2.81D-05s 38003 38004 38005 Task times cpu: 0.9s wall: 0.9s 38006 38007 38008 NWChem Input Module 38009 ------------------- 38010 38011 38012 38013 NWChem DFT Module 38014 ----------------- 38015 38016 38017 38018 38019 Summary of "ao basis" -> "ao basis" (cartesian) 38020 ------------------------------------------------------------------------------ 38021 Tag Description Shells Functions and Types 38022 ---------------- ------------------------------ ------ --------------------- 38023 Kr user specified 11 29 5s4p2d 38024 38025 38026 Caching 1-el integrals 38027 38028 General Information 38029 ------------------- 38030 SCF calculation type: DFT 38031 Wavefunction type: closed shell. 38032 No. of atoms : 1 38033 No. of electrons : 36 38034 Alpha electrons : 18 38035 Beta electrons : 18 38036 Charge : 0 38037 Spin multiplicity: 1 38038 Use of symmetry is: off; symmetry adaption is: off 38039 Maximum number of iterations: 30 38040 AO basis - number of functions: 29 38041 number of shells: 11 38042 Convergence on energy requested: 1.00D-06 38043 Convergence on density requested: 1.00D-05 38044 Convergence on gradient requested: 5.00D-04 38045 38046 XC Information 38047 -------------- 38048 Slater Exchange Functional 1.000 local 38049 VWN V Correlation Functional 1.000 local 38050 38051 Grid Information 38052 ---------------- 38053 Grid used for XC integration: medium 38054 Radial quadrature: Mura-Knowles 38055 Angular quadrature: Lebedev. 38056 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 38057 --- ---------- --------- --------- --------- 38058 Kr 1.15 112 5.0 590 38059 Grid pruning is: on 38060 Number of quadrature shells: 112 38061 Spatial weights used: Erf1 38062 38063 Convergence Information 38064 ----------------------- 38065 Convergence aids based upon iterative change in 38066 total energy or number of iterations. 38067 Levelshifting, if invoked, occurs when the 38068 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 38069 DIIS, if invoked, will attempt to extrapolate 38070 using up to (NFOCK): 10 stored Fock matrices. 38071 38072 Damping( 0%) Levelshifting(0.5) DIIS 38073 --------------- ------------------- --------------- 38074 dE on: start ASAP start 38075 dE off: 2 iters 30 iters 30 iters 38076 38077 38078 Screening Tolerance Information 38079 ------------------------------- 38080 Density screening/tol_rho: 1.00D-10 38081 AO Gaussian exp screening on grid/accAOfunc: 14 38082 CD Gaussian exp screening on grid/accCDfunc: 20 38083 XC Gaussian exp screening on grid/accXCfunc: 20 38084 Schwarz screening/accCoul: 1.00D-08 38085 38086 ================================== 38087 === Current Density Functional === 38088 ================================== 38089 38090 0.27000000 Hartree-Fock Exchange 38091 1.00000000 M06 (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 38092 38093 Superposition of Atomic Density Guess 38094 ------------------------------------- 38095 38096 Sum of atomic energies: -2751.43658543 38097 38098 Non-variational initial energy 38099 ------------------------------ 38100 38101 Total energy = -2751.436585 38102 1-e energy = -3827.731820 38103 2-e energy = 1076.295235 38104 HOMO = -0.525439 38105 LUMO = 0.441898 38106 38107 Time after variat. SCF: 81.2 38108 Time prior to 1st pass: 81.2 38109 38110 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 38111 Record size in doubles = 12289 No. of grid_pts per rec = 3070 38112 Max. records in memory = 7 Max. recs in file = 253312716 38113 38114 38115 Memory utilization after 1st SCF pass: 38116 Heap Space remaining (MW): 13.02 13016800 38117 Stack Space remaining (MW): 13.11 13106953 38118 38119 convergence iter energy DeltaE RMS-Dens Diis-err time 38120 ---------------- ----- ----------------- --------- --------- --------- ------ 38121 d= 0,ls=0.0,diis 1 -2753.1277696771 -2.75D+03 6.22D-03 1.73D-01 81.4 38122 d= 0,ls=0.0,diis 2 -2753.1291869726 -1.42D-03 1.04D-03 2.01D-04 81.5 38123 d= 0,ls=0.0,diis 3 -2753.1292128025 -2.58D-05 3.54D-04 5.16D-05 81.7 38124 d= 0,ls=0.0,diis 4 -2753.1292199694 -7.17D-06 3.14D-05 6.62D-07 81.8 38125 d= 0,ls=0.0,diis 5 -2753.1292200331 -6.36D-08 1.65D-06 1.98D-09 82.0 38126 38127 38128 Total DFT energy = -2753.129220033055 38129 One electron energy = -3827.908627274836 38130 Coulomb energy = 1170.065150764227 38131 Exchange-Corr. energy = -95.285743522446 38132 Nuclear repulsion energy = 0.000000000000 38133 38134 Numeric. integr. density = 35.999999987215 38135 38136 Total iterative time = 0.7s 38137 38138 38139 38140 DFT Final Molecular Orbital Analysis 38141 ------------------------------------ 38142 38143 Vector 8 Occ=2.000000D+00 E=-7.508208D+00 38144 MO Center= 2.7D-16, -3.2D-17, 2.0D-16, r^2= 9.7D-02 38145 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38146 ----- ------------ --------------- ----- ------------ --------------- 38147 11 0.751660 1 Kr pz 10 0.672772 1 Kr py 38148 9 0.418302 1 Kr px 8 -0.309931 1 Kr pz 38149 7 -0.277403 1 Kr py 6 -0.172478 1 Kr px 38150 38151 Vector 9 Occ=2.000000D+00 E=-7.508208D+00 38152 MO Center= -3.8D-16, -4.8D-17, -1.2D-17, r^2= 9.7D-02 38153 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38154 ----- ------------ --------------- ----- ------------ --------------- 38155 9 0.997533 1 Kr px 11 -0.416617 1 Kr pz 38156 6 -0.411311 1 Kr px 8 0.171783 1 Kr pz 38157 10 -0.154756 1 Kr py 38158 38159 Vector 10 Occ=2.000000D+00 E=-3.309070D+00 38160 MO Center= 9.1D-17, 4.2D-17, 3.9D-17, r^2= 1.1D-01 38161 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38162 ----- ------------ --------------- ----- ------------ --------------- 38163 19 0.957572 1 Kr dxy 23 -0.737345 1 Kr dzz 38164 18 0.574405 1 Kr dxx 22 0.461332 1 Kr dyz 38165 20 -0.188434 1 Kr dxz 21 0.162940 1 Kr dyy 38166 38167 Vector 11 Occ=2.000000D+00 E=-3.309070D+00 38168 MO Center= -7.5D-17, 1.4D-17, 2.4D-17, r^2= 1.1D-01 38169 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38170 ----- ------------ --------------- ----- ------------ --------------- 38171 19 1.427395 1 Kr dxy 23 0.515927 1 Kr dzz 38172 18 -0.393940 1 Kr dxx 22 -0.233923 1 Kr dyz 38173 38174 Vector 12 Occ=2.000000D+00 E=-3.309070D+00 38175 MO Center= -1.6D-16, -2.0D-18, 4.0D-17, r^2= 1.1D-01 38176 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38177 ----- ------------ --------------- ----- ------------ --------------- 38178 20 1.652298 1 Kr dxz 21 0.247534 1 Kr dyy 38179 23 -0.191868 1 Kr dzz 22 -0.158972 1 Kr dyz 38180 38181 Vector 13 Occ=2.000000D+00 E=-3.309070D+00 38182 MO Center= 7.0D-17, 2.1D-16, 5.2D-18, r^2= 1.1D-01 38183 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38184 ----- ------------ --------------- ----- ------------ --------------- 38185 21 0.838212 1 Kr dyy 22 -0.803797 1 Kr dyz 38186 18 -0.474202 1 Kr dxx 20 -0.446184 1 Kr dxz 38187 23 -0.364010 1 Kr dzz 38188 38189 Vector 14 Occ=2.000000D+00 E=-3.309070D+00 38190 MO Center= -3.6D-18, 1.4D-16, 1.5D-16, r^2= 1.1D-01 38191 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38192 ----- ------------ --------------- ----- ------------ --------------- 38193 22 1.423624 1 Kr dyz 18 -0.524826 1 Kr dxx 38194 21 0.428061 1 Kr dyy 38195 38196 Vector 15 Occ=2.000000D+00 E=-9.073044D-01 38197 MO Center= 7.7D-16, -3.4D-15, -4.4D-15, r^2= 8.3D-01 38198 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38199 ----- ------------ --------------- ----- ------------ --------------- 38200 4 0.669175 1 Kr s 3 0.461282 1 Kr s 38201 5 -0.428181 1 Kr s 2 0.171003 1 Kr s 38202 38203 Vector 16 Occ=2.000000D+00 E=-3.923700D-01 38204 MO Center= -9.4D-16, 4.1D-16, 5.8D-16, r^2= 1.2D+00 38205 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38206 ----- ------------ --------------- ----- ------------ --------------- 38207 14 -0.631806 1 Kr pz 12 0.616414 1 Kr px 38208 11 -0.292862 1 Kr pz 9 0.285727 1 Kr px 38209 17 -0.191882 1 Kr pz 15 0.187207 1 Kr px 38210 38211 Vector 17 Occ=2.000000D+00 E=-3.923700D-01 38212 MO Center= 2.0D-15, 3.8D-16, 1.3D-16, r^2= 1.2D+00 38213 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38214 ----- ------------ --------------- ----- ------------ --------------- 38215 14 0.533203 1 Kr pz 12 0.515131 1 Kr px 38216 13 0.480727 1 Kr py 11 0.247157 1 Kr pz 38217 9 0.238780 1 Kr px 10 0.222832 1 Kr py 38218 17 0.161936 1 Kr pz 15 0.156447 1 Kr px 38219 38220 Vector 18 Occ=2.000000D+00 E=-3.923700D-01 38221 MO Center= 2.3D-15, 2.0D-16, -5.3D-15, r^2= 1.2D+00 38222 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38223 ----- ------------ --------------- ----- ------------ --------------- 38224 13 0.740301 1 Kr py 12 -0.368020 1 Kr px 38225 10 0.343153 1 Kr py 14 -0.311897 1 Kr pz 38226 16 0.224833 1 Kr py 9 -0.170589 1 Kr px 38227 38228 Vector 19 Occ=0.000000D+00 E= 3.044027D-01 38229 MO Center= 2.6D-14, -4.1D-13, -3.6D-13, r^2= 2.8D+00 38230 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38231 ----- ------------ --------------- ----- ------------ --------------- 38232 5 3.590916 1 Kr s 4 1.899202 1 Kr s 38233 24 -0.729752 1 Kr dxx 27 -0.729752 1 Kr dyy 38234 29 -0.729752 1 Kr dzz 3 -0.331796 1 Kr s 38235 2 0.191460 1 Kr s 38236 38237 Vector 20 Occ=0.000000D+00 E= 3.110485D-01 38238 MO Center= 1.1D-13, 3.1D-14, 7.0D-15, r^2= 3.6D+00 38239 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38240 ----- ------------ --------------- ----- ------------ --------------- 38241 15 1.219847 1 Kr px 12 -1.060300 1 Kr px 38242 16 0.351163 1 Kr py 9 -0.346997 1 Kr px 38243 13 -0.305233 1 Kr py 38244 38245 Vector 21 Occ=0.000000D+00 E= 3.110485D-01 38246 MO Center= -1.4D-13, 4.5D-13, 1.4D-13, r^2= 3.6D+00 38247 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38248 ----- ------------ --------------- ----- ------------ --------------- 38249 16 1.166542 1 Kr py 13 -1.013967 1 Kr py 38250 15 -0.358573 1 Kr px 17 0.357727 1 Kr pz 38251 10 -0.331834 1 Kr py 12 0.311674 1 Kr px 38252 14 -0.310939 1 Kr pz 38253 38254 Vector 22 Occ=0.000000D+00 E= 3.110485D-01 38255 MO Center= 5.2D-15, -6.6D-14, 2.2D-13, r^2= 3.6D+00 38256 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38257 ----- ------------ --------------- ----- ------------ --------------- 38258 17 1.217939 1 Kr pz 14 -1.058641 1 Kr pz 38259 16 -0.365004 1 Kr py 11 -0.346455 1 Kr pz 38260 13 0.317264 1 Kr py 38261 38262 Vector 23 Occ=0.000000D+00 E= 5.139700D-01 38263 MO Center= -3.1D-17, -2.9D-17, 1.4D-15, r^2= 1.2D+00 38264 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38265 ----- ------------ --------------- ----- ------------ --------------- 38266 29 0.913956 1 Kr dzz 24 -0.677596 1 Kr dxx 38267 28 0.613214 1 Kr dyz 27 -0.236360 1 Kr dyy 38268 23 -0.202429 1 Kr dzz 25 0.180006 1 Kr dxy 38269 18 0.150078 1 Kr dxx 38270 38271 Vector 24 Occ=0.000000D+00 E= 5.139700D-01 38272 MO Center= 5.5D-16, -7.7D-16, 2.0D-15, r^2= 1.2D+00 38273 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38274 ----- ------------ --------------- ----- ------------ --------------- 38275 28 1.282128 1 Kr dyz 26 0.825049 1 Kr dxz 38276 25 0.495809 1 Kr dxy 24 0.424547 1 Kr dxx 38277 22 -0.283974 1 Kr dyz 29 -0.247962 1 Kr dzz 38278 20 -0.182737 1 Kr dxz 27 -0.176585 1 Kr dyy 38279 38280 Vector 25 Occ=0.000000D+00 E= 5.139700D-01 38281 MO Center= -8.1D-16, -2.8D-16, 1.7D-15, r^2= 1.2D+00 38282 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38283 ----- ------------ --------------- ----- ------------ --------------- 38284 26 1.480489 1 Kr dxz 28 -0.641863 1 Kr dyz 38285 27 0.366705 1 Kr dyy 24 -0.347538 1 Kr dxx 38286 20 -0.327908 1 Kr dxz 38287 38288 Vector 26 Occ=0.000000D+00 E= 5.139700D-01 38289 MO Center= 8.0D-16, 1.5D-15, 1.1D-15, r^2= 1.2D+00 38290 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38291 ----- ------------ --------------- ----- ------------ --------------- 38292 27 0.902633 1 Kr dyy 28 0.643569 1 Kr dyz 38293 24 -0.527246 1 Kr dxx 26 -0.430410 1 Kr dxz 38294 29 -0.375386 1 Kr dzz 25 0.222409 1 Kr dxy 38295 21 -0.199921 1 Kr dyy 38296 38297 Vector 27 Occ=0.000000D+00 E= 5.139700D-01 38298 MO Center= -5.3D-15, 7.2D-16, 1.4D-15, r^2= 1.2D+00 38299 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38300 ----- ------------ --------------- ----- ------------ --------------- 38301 25 1.669547 1 Kr dxy 28 -0.519755 1 Kr dyz 38302 19 -0.369782 1 Kr dxy 26 -0.226420 1 Kr dxz 38303 38304 Vector 28 Occ=0.000000D+00 E= 1.833401D+00 38305 MO Center= 7.4D-17, -1.0D-16, -2.1D-16, r^2= 1.7D+00 38306 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38307 ----- ------------ --------------- ----- ------------ --------------- 38308 5 3.991273 1 Kr s 24 -1.962528 1 Kr dxx 38309 27 -1.962528 1 Kr dyy 29 -1.962528 1 Kr dzz 38310 3 -0.950263 1 Kr s 4 -0.543419 1 Kr s 38311 2 -0.161618 1 Kr s 38312 38313 ----------------------- 38314 Performance information 38315 ----------------------- 38316 38317 Timer overhead = 4.00D-07 seconds/call 38318 38319 Nr. of calls CPU time (s) Wall time (s) GFlops 38320 --------------- ------------------- ------------------------------ ------------------- 38321Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 38322dft: 1-e 5 5 5 0.0 0.0 0.0 2.48E-4 2.49E-4 2.51E-4 5.02E-5 0.0 0.0 0.0 38323dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 38324dft: xc 5 5 5 0.71 0.72 0.72 0.72 0.72 0.72 0.14 0.0 0.0 0.0 38325dft:xcrho 40 50 55 9.30E-2 9.67E-2 0.10 9.33E-2 9.58E-2 9.87E-2 1.79E-3 0.0 0.0 0.0 38326dft:tabcd 40 50 55 6.00E-2 6.15E-2 6.40E-2 5.95E-2 6.05E-2 6.25E-2 1.14E-3 0.0 0.0 0.0 38327dft:ebf 40 50 55 3.30E-2 3.70E-2 4.00E-2 3.47E-2 3.68E-2 3.89E-2 7.06E-4 0.0 0.0 0.0 38328dft:excf 40 50 55 4.30E-2 4.60E-2 5.00E-2 4.43E-2 4.70E-2 5.04E-2 9.17E-4 0.0 0.0 0.0 38329dft:diag 6 6 6 9.99E-4 1.00E-3 1.00E-3 8.29E-4 8.30E-4 8.31E-4 1.38E-4 0.0 0.0 0.0 38330dft:vcoul 5 5 5 0.0 0.0 0.0 3.77E-5 3.96E-5 4.17E-5 8.34E-6 0.0 0.0 0.0 38331dft:bld12 5 5 5 0.0 7.50E-4 1.00E-3 6.35E-4 6.36E-4 6.37E-4 1.27E-4 0.0 0.0 0.0 38332dft:diis 5 5 5 0.0 1.50E-3 2.00E-3 2.12E-3 2.12E-3 2.12E-3 4.24E-4 0.0 0.0 0.0 38333dft:fockb 5 5 5 0.71 0.72 0.72 0.72 0.72 0.72 0.14 0.0 0.0 0.0 38334dft:dgemm 41 41 41 0.0 1.25E-3 2.00E-3 1.61E-3 1.66E-3 1.68E-3 4.09E-5 0.0 0.0 0.0 38335dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 4.61E-3 4.61E-3 4.61E-3 4.61E-3 0.0 0.0 0.0 38336dft:scf 1 1 1 0.85 0.85 0.86 0.86 0.86 0.86 0.86 0.0 0.0 0.0 38337dft:total 1 1 1 0.87 0.87 0.88 0.88 0.88 0.88 0.88 0.0 0.0 0.0 38338 38339 The average no. of pstat calls per process was 2.81D+02 38340 with a timing overhead of 1.12D-04s 38341 38342 38343 Task times cpu: 0.9s wall: 0.9s 38344 38345 38346 NWChem Input Module 38347 ------------------- 38348 38349 38350 38351 NWChem DFT Module 38352 ----------------- 38353 38354 38355 38356 38357 Summary of "ao basis" -> "ao basis" (cartesian) 38358 ------------------------------------------------------------------------------ 38359 Tag Description Shells Functions and Types 38360 ---------------- ------------------------------ ------ --------------------- 38361 Kr user specified 11 29 5s4p2d 38362 38363 38364 Caching 1-el integrals 38365 38366 General Information 38367 ------------------- 38368 SCF calculation type: DFT 38369 Wavefunction type: closed shell. 38370 No. of atoms : 1 38371 No. of electrons : 36 38372 Alpha electrons : 18 38373 Beta electrons : 18 38374 Charge : 0 38375 Spin multiplicity: 1 38376 Use of symmetry is: off; symmetry adaption is: off 38377 Maximum number of iterations: 30 38378 AO basis - number of functions: 29 38379 number of shells: 11 38380 Convergence on energy requested: 1.00D-06 38381 Convergence on density requested: 1.00D-05 38382 Convergence on gradient requested: 5.00D-04 38383 38384 XC Information 38385 -------------- 38386 Slater Exchange Functional 1.000 local 38387 VWN V Correlation Functional 1.000 local 38388 38389 Grid Information 38390 ---------------- 38391 Grid used for XC integration: medium 38392 Radial quadrature: Mura-Knowles 38393 Angular quadrature: Lebedev. 38394 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 38395 --- ---------- --------- --------- --------- 38396 Kr 1.15 112 5.0 590 38397 Grid pruning is: on 38398 Number of quadrature shells: 112 38399 Spatial weights used: Erf1 38400 38401 Convergence Information 38402 ----------------------- 38403 Convergence aids based upon iterative change in 38404 total energy or number of iterations. 38405 Levelshifting, if invoked, occurs when the 38406 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 38407 DIIS, if invoked, will attempt to extrapolate 38408 using up to (NFOCK): 10 stored Fock matrices. 38409 38410 Damping( 0%) Levelshifting(0.5) DIIS 38411 --------------- ------------------- --------------- 38412 dE on: start ASAP start 38413 dE off: 2 iters 30 iters 30 iters 38414 38415 38416 Screening Tolerance Information 38417 ------------------------------- 38418 Density screening/tol_rho: 1.00D-10 38419 AO Gaussian exp screening on grid/accAOfunc: 14 38420 CD Gaussian exp screening on grid/accCDfunc: 20 38421 XC Gaussian exp screening on grid/accXCfunc: 20 38422 Schwarz screening/accCoul: 1.00D-08 38423 38424 ================================== 38425 === Current Density Functional === 38426 ================================== 38427 38428 1.00000000 M06-L (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 38429 38430 Superposition of Atomic Density Guess 38431 ------------------------------------- 38432 38433 Sum of atomic energies: -2751.43658543 38434 38435 Non-variational initial energy 38436 ------------------------------ 38437 38438 Total energy = -2751.436585 38439 1-e energy = -3827.731820 38440 2-e energy = 1076.295235 38441 HOMO = -0.525439 38442 LUMO = 0.441898 38443 38444 Time after variat. SCF: 82.1 38445 Time prior to 1st pass: 82.1 38446 38447 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 38448 Record size in doubles = 12289 No. of grid_pts per rec = 3070 38449 Max. records in memory = 7 Max. recs in file = 253312716 38450 38451 38452 Memory utilization after 1st SCF pass: 38453 Heap Space remaining (MW): 13.02 13016800 38454 Stack Space remaining (MW): 13.11 13106953 38455 38456 convergence iter energy DeltaE RMS-Dens Diis-err time 38457 ---------------- ----- ----------------- --------- --------- --------- ------ 38458 d= 0,ls=0.0,diis 1 -2753.0956281958 -2.75D+03 5.39D-03 1.97D-01 82.3 38459 d= 0,ls=0.0,diis 2 -2753.0977137688 -2.09D-03 1.07D-03 2.72D-04 82.4 38460 d= 0,ls=0.0,diis 3 -2753.0977422149 -2.84D-05 3.68D-04 3.43D-05 82.5 38461 d= 0,ls=0.0,diis 4 -2753.0977468965 -4.68D-06 9.04D-05 4.72D-06 82.6 38462 d= 0,ls=0.0,diis 5 -2753.0977474251 -5.29D-07 2.74D-06 4.80D-09 82.8 38463 38464 38465 Total DFT energy = -2753.097747425053 38466 One electron energy = -3827.798175452498 38467 Coulomb energy = 1169.949876065891 38468 Exchange-Corr. energy = -95.249448038446 38469 Nuclear repulsion energy = 0.000000000000 38470 38471 Numeric. integr. density = 35.999999987311 38472 38473 Total iterative time = 0.6s 38474 38475 38476 38477 DFT Final Molecular Orbital Analysis 38478 ------------------------------------ 38479 38480 Vector 8 Occ=2.000000D+00 E=-7.345364D+00 38481 MO Center= -4.9D-17, 7.9D-17, -2.5D-16, r^2= 9.7D-02 38482 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38483 ----- ------------ --------------- ----- ------------ --------------- 38484 11 1.067376 1 Kr pz 8 -0.440398 1 Kr pz 38485 10 -0.224960 1 Kr py 38486 38487 Vector 9 Occ=2.000000D+00 E=-7.345364D+00 38488 MO Center= -7.0D-17, -9.3D-17, 8.7D-17, r^2= 9.7D-02 38489 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38490 ----- ------------ --------------- ----- ------------ --------------- 38491 9 0.839810 1 Kr px 10 0.690179 1 Kr py 38492 6 -0.346505 1 Kr px 7 -0.284767 1 Kr py 38493 38494 Vector 10 Occ=2.000000D+00 E=-3.160429D+00 38495 MO Center= 4.7D-17, -1.2D-17, 4.5D-17, r^2= 1.1D-01 38496 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38497 ----- ------------ --------------- ----- ------------ --------------- 38498 20 1.701692 1 Kr dxz 22 -0.248867 1 Kr dyz 38499 38500 Vector 11 Occ=2.000000D+00 E=-3.160429D+00 38501 MO Center= -7.9D-18, -9.2D-17, 6.8D-17, r^2= 1.1D-01 38502 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38503 ----- ------------ --------------- ----- ------------ --------------- 38504 22 1.698544 1 Kr dyz 20 0.249269 1 Kr dxz 38505 38506 Vector 12 Occ=2.000000D+00 E=-3.160429D+00 38507 MO Center= -8.4D-17, 1.7D-16, 2.2D-18, r^2= 1.1D-01 38508 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38509 ----- ------------ --------------- ----- ------------ --------------- 38510 19 1.714469 1 Kr dxy 38511 38512 Vector 13 Occ=2.000000D+00 E=-3.160429D+00 38513 MO Center= 9.3D-19, 5.4D-17, 9.8D-18, r^2= 1.1D-01 38514 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38515 ----- ------------ --------------- ----- ------------ --------------- 38516 21 0.864576 1 Kr dyy 23 -0.854609 1 Kr dzz 38517 38518 Vector 14 Occ=2.000000D+00 E=-3.160429D+00 38519 MO Center= -1.2D-16, 6.8D-18, -6.3D-18, r^2= 1.1D-01 38520 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38521 ----- ------------ --------------- ----- ------------ --------------- 38522 18 0.992421 1 Kr dxx 23 -0.503617 1 Kr dzz 38523 21 -0.488804 1 Kr dyy 38524 38525 Vector 15 Occ=2.000000D+00 E=-8.400666D-01 38526 MO Center= 6.6D-16, 4.9D-16, -4.1D-17, r^2= 8.3D-01 38527 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38528 ----- ------------ --------------- ----- ------------ --------------- 38529 4 0.662894 1 Kr s 3 0.468231 1 Kr s 38530 5 -0.456384 1 Kr s 2 0.170314 1 Kr s 38531 38532 Vector 16 Occ=2.000000D+00 E=-3.466451D-01 38533 MO Center= 1.0D-15, 1.5D-16, 9.1D-16, r^2= 1.2D+00 38534 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38535 ----- ------------ --------------- ----- ------------ --------------- 38536 12 0.789328 1 Kr px 9 0.365903 1 Kr px 38537 13 0.329188 1 Kr py 15 0.238572 1 Kr px 38538 14 -0.225671 1 Kr pz 10 0.152599 1 Kr py 38539 38540 Vector 17 Occ=2.000000D+00 E=-3.466451D-01 38541 MO Center= -2.2D-16, -1.7D-16, 6.0D-16, r^2= 1.2D+00 38542 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38543 ----- ------------ --------------- ----- ------------ --------------- 38544 14 0.682995 1 Kr pz 13 -0.421937 1 Kr py 38545 12 0.371238 1 Kr px 11 0.316611 1 Kr pz 38546 17 0.206433 1 Kr pz 10 -0.195594 1 Kr py 38547 9 0.172092 1 Kr px 38548 38549 Vector 18 Occ=2.000000D+00 E=-3.466451D-01 38550 MO Center= 6.8D-16, 5.1D-17, -2.5D-16, r^2= 1.2D+00 38551 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38552 ----- ------------ --------------- ----- ------------ --------------- 38553 13 0.704227 1 Kr py 14 0.514705 1 Kr pz 38554 10 0.326453 1 Kr py 11 0.238598 1 Kr pz 38555 16 0.212850 1 Kr py 17 0.155568 1 Kr pz 38556 38557 Vector 19 Occ=0.000000D+00 E= 2.914204D-01 38558 MO Center= -1.4D-14, -1.6D-14, 2.0D-14, r^2= 2.7D+00 38559 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38560 ----- ------------ --------------- ----- ------------ --------------- 38561 5 3.518800 1 Kr s 4 1.909823 1 Kr s 38562 24 -0.695517 1 Kr dxx 27 -0.695517 1 Kr dyy 38563 29 -0.695517 1 Kr dzz 3 -0.308226 1 Kr s 38564 2 0.194213 1 Kr s 38565 38566 Vector 20 Occ=0.000000D+00 E= 3.165993D-01 38567 MO Center= -2.0D-16, 4.6D-15, -2.2D-14, r^2= 3.6D+00 38568 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38569 ----- ------------ --------------- ----- ------------ --------------- 38570 17 1.243715 1 Kr pz 14 -1.080171 1 Kr pz 38571 11 -0.353229 1 Kr pz 16 -0.266369 1 Kr py 38572 13 0.231343 1 Kr py 38573 38574 Vector 21 Occ=0.000000D+00 E= 3.165993D-01 38575 MO Center= -1.5D-15, 7.4D-15, 1.9D-15, r^2= 3.6D+00 38576 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38577 ----- ------------ --------------- ----- ------------ --------------- 38578 16 1.214037 1 Kr py 13 -1.054394 1 Kr py 38579 10 -0.344800 1 Kr py 15 -0.274077 1 Kr px 38580 17 0.262496 1 Kr pz 12 0.238037 1 Kr px 38581 14 -0.227979 1 Kr pz 38582 38583 Vector 22 Occ=0.000000D+00 E= 3.165993D-01 38584 MO Center= 1.4D-14, 3.0D-15, 3.7D-16, r^2= 3.6D+00 38585 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38586 ----- ------------ --------------- ----- ------------ --------------- 38587 15 1.242040 1 Kr px 12 -1.078715 1 Kr px 38588 9 -0.352753 1 Kr px 16 0.270315 1 Kr py 38589 13 -0.234769 1 Kr py 38590 38591 Vector 23 Occ=0.000000D+00 E= 4.911975D-01 38592 MO Center= 4.6D-17, -5.5D-17, -4.7D-16, r^2= 1.2D+00 38593 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38594 ----- ------------ --------------- ----- ------------ --------------- 38595 26 1.744545 1 Kr dxz 20 -0.390050 1 Kr dxz 38596 28 -0.171912 1 Kr dyz 38597 38598 Vector 24 Occ=0.000000D+00 E= 4.911975D-01 38599 MO Center= -3.0D-16, 4.2D-16, -1.2D-17, r^2= 1.2D+00 38600 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38601 ----- ------------ --------------- ----- ------------ --------------- 38602 27 0.902684 1 Kr dyy 24 -0.812084 1 Kr dxx 38603 28 -0.358279 1 Kr dyz 21 -0.201825 1 Kr dyy 38604 18 0.181568 1 Kr dxx 38605 38606 Vector 25 Occ=0.000000D+00 E= 4.911975D-01 38607 MO Center= 1.9D-16, -1.5D-16, -9.2D-16, r^2= 1.2D+00 38608 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38609 ----- ------------ --------------- ----- ------------ --------------- 38610 28 1.708172 1 Kr dyz 22 -0.381918 1 Kr dyz 38611 24 -0.208885 1 Kr dxx 26 0.198216 1 Kr dxz 38612 38613 Vector 26 Occ=0.000000D+00 E= 4.911975D-01 38614 MO Center= -1.0D-15, -7.8D-16, 9.1D-17, r^2= 1.2D+00 38615 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38616 ----- ------------ --------------- ----- ------------ --------------- 38617 25 1.751398 1 Kr dxy 19 -0.391583 1 Kr dxy 38618 38619 Vector 27 Occ=0.000000D+00 E= 4.911975D-01 38620 MO Center= 2.4D-16, -2.2D-16, -2.1D-16, r^2= 1.2D+00 38621 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38622 ----- ------------ --------------- ----- ------------ --------------- 38623 29 1.009655 1 Kr dzz 24 -0.569980 1 Kr dxx 38624 27 -0.439675 1 Kr dyy 23 -0.225742 1 Kr dzz 38625 28 -0.153311 1 Kr dyz 38626 38627 Vector 28 Occ=0.000000D+00 E= 1.847766D+00 38628 MO Center= 3.1D-16, 2.6D-16, -3.9D-17, r^2= 1.7D+00 38629 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38630 ----- ------------ --------------- ----- ------------ --------------- 38631 5 4.053730 1 Kr s 24 -1.975949 1 Kr dxx 38632 27 -1.975949 1 Kr dyy 29 -1.975949 1 Kr dzz 38633 3 -0.946161 1 Kr s 4 -0.508882 1 Kr s 38634 2 -0.157931 1 Kr s 38635 38636 ----------------------- 38637 Performance information 38638 ----------------------- 38639 38640 Timer overhead = 1.00D-07 seconds/call 38641 38642 Nr. of calls CPU time (s) Wall time (s) GFlops 38643 --------------- ------------------- ------------------------------ ------------------- 38644Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 38645dft: 1-e 5 5 5 0.0 0.0 0.0 2.47E-4 2.49E-4 2.51E-4 5.02E-5 0.0 0.0 0.0 38646dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 38647dft: xc 5 5 5 0.63 0.63 0.63 0.63 0.63 0.63 0.13 0.0 0.0 0.0 38648dft:xcrho 40 50 55 9.20E-2 9.52E-2 9.70E-2 9.27E-2 9.55E-2 9.80E-2 1.78E-3 0.0 0.0 0.0 38649dft:tabcd 40 50 55 5.80E-2 6.05E-2 6.40E-2 5.90E-2 6.04E-2 6.31E-2 1.15E-3 0.0 0.0 0.0 38650dft:ebf 40 50 55 3.10E-2 3.57E-2 3.90E-2 3.48E-2 3.68E-2 3.88E-2 7.05E-4 0.0 0.0 0.0 38651dft:excf 40 50 55 4.30E-2 4.65E-2 5.20E-2 4.47E-2 4.71E-2 4.89E-2 8.89E-4 0.0 0.0 0.0 38652dft:diag 6 6 6 2.00E-3 2.00E-3 2.00E-3 8.36E-4 8.36E-4 8.38E-4 1.40E-4 0.0 0.0 0.0 38653dft:vcoul 5 5 5 0.0 0.0 0.0 3.91E-5 4.02E-5 4.12E-5 8.25E-6 0.0 0.0 0.0 38654dft:bld12 5 5 5 0.0 7.50E-4 1.00E-3 6.34E-4 6.34E-4 6.34E-4 1.27E-4 0.0 0.0 0.0 38655dft:diis 5 5 5 0.0 7.50E-4 1.00E-3 2.13E-3 2.13E-3 2.13E-3 4.27E-4 0.0 0.0 0.0 38656dft:fockb 5 5 5 0.63 0.63 0.63 0.64 0.64 0.64 0.13 0.0 0.0 0.0 38657dft:dgemm 41 41 41 1.00E-3 1.75E-3 2.00E-3 1.61E-3 1.66E-3 1.68E-3 4.09E-5 0.0 0.0 0.0 38658dft:scfen 1 1 1 3.00E-3 4.25E-3 5.00E-3 4.34E-3 4.34E-3 4.34E-3 4.34E-3 0.0 0.0 0.0 38659dft:scf 1 1 1 0.77 0.77 0.77 0.78 0.78 0.78 0.78 0.0 0.0 0.0 38660dft:total 1 1 1 0.79 0.79 0.79 0.80 0.80 0.80 0.80 0.0 0.0 0.0 38661 38662 The average no. of pstat calls per process was 2.81D+02 38663 with a timing overhead of 2.81D-05s 38664 38665 38666 Task times cpu: 0.8s wall: 0.8s 38667 38668 38669 NWChem Input Module 38670 ------------------- 38671 38672 38673 38674 NWChem DFT Module 38675 ----------------- 38676 38677 38678 38679 38680 Summary of "ao basis" -> "ao basis" (cartesian) 38681 ------------------------------------------------------------------------------ 38682 Tag Description Shells Functions and Types 38683 ---------------- ------------------------------ ------ --------------------- 38684 Kr user specified 11 29 5s4p2d 38685 38686 38687 Caching 1-el integrals 38688 38689 General Information 38690 ------------------- 38691 SCF calculation type: DFT 38692 Wavefunction type: closed shell. 38693 No. of atoms : 1 38694 No. of electrons : 36 38695 Alpha electrons : 18 38696 Beta electrons : 18 38697 Charge : 0 38698 Spin multiplicity: 1 38699 Use of symmetry is: off; symmetry adaption is: off 38700 Maximum number of iterations: 30 38701 AO basis - number of functions: 29 38702 number of shells: 11 38703 Convergence on energy requested: 1.00D-06 38704 Convergence on density requested: 1.00D-05 38705 Convergence on gradient requested: 5.00D-04 38706 38707 XC Information 38708 -------------- 38709 Slater Exchange Functional 1.000 local 38710 VWN V Correlation Functional 1.000 local 38711 38712 Grid Information 38713 ---------------- 38714 Grid used for XC integration: medium 38715 Radial quadrature: Mura-Knowles 38716 Angular quadrature: Lebedev. 38717 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 38718 --- ---------- --------- --------- --------- 38719 Kr 1.15 112 5.0 590 38720 Grid pruning is: on 38721 Number of quadrature shells: 112 38722 Spatial weights used: Erf1 38723 38724 Convergence Information 38725 ----------------------- 38726 Convergence aids based upon iterative change in 38727 total energy or number of iterations. 38728 Levelshifting, if invoked, occurs when the 38729 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 38730 DIIS, if invoked, will attempt to extrapolate 38731 using up to (NFOCK): 10 stored Fock matrices. 38732 38733 Damping( 0%) Levelshifting(0.5) DIIS 38734 --------------- ------------------- --------------- 38735 dE on: start ASAP start 38736 dE off: 2 iters 30 iters 30 iters 38737 38738 38739 Screening Tolerance Information 38740 ------------------------------- 38741 Density screening/tol_rho: 1.00D-10 38742 AO Gaussian exp screening on grid/accAOfunc: 14 38743 CD Gaussian exp screening on grid/accCDfunc: 20 38744 XC Gaussian exp screening on grid/accXCfunc: 20 38745 Schwarz screening/accCoul: 1.00D-08 38746 38747 ================================== 38748 === Current Density Functional === 38749 ================================== 38750 38751 0.54000000 Hartree-Fock Exchange 38752 1.00000000 M06-2X (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 38753 38754 Superposition of Atomic Density Guess 38755 ------------------------------------- 38756 38757 Sum of atomic energies: -2751.43658543 38758 38759 Non-variational initial energy 38760 ------------------------------ 38761 38762 Total energy = -2751.436585 38763 1-e energy = -3827.731820 38764 2-e energy = 1076.295235 38765 HOMO = -0.525439 38766 LUMO = 0.441898 38767 38768 Time after variat. SCF: 82.9 38769 Time prior to 1st pass: 82.9 38770 38771 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 38772 Record size in doubles = 12289 No. of grid_pts per rec = 3070 38773 Max. records in memory = 7 Max. recs in file = 253312716 38774 38775 38776 Memory utilization after 1st SCF pass: 38777 Heap Space remaining (MW): 13.02 13016800 38778 Stack Space remaining (MW): 13.11 13106953 38779 38780 convergence iter energy DeltaE RMS-Dens Diis-err time 38781 ---------------- ----- ----------------- --------- --------- --------- ------ 38782 d= 0,ls=0.0,diis 1 -2753.3074194059 -2.75D+03 8.37D-03 1.89D+00 83.1 38783 d= 0,ls=0.0,diis 2 -2753.3106404624 -3.22D-03 1.01D-03 2.54D-04 83.2 38784 d= 0,ls=0.0,diis 3 -2753.3106678885 -2.74D-05 2.89D-04 4.89D-05 83.4 38785 d= 0,ls=0.0,diis 4 -2753.3106735510 -5.66D-06 1.23D-05 5.66D-08 83.5 38786 d= 0,ls=0.0,diis 5 -2753.3106735578 -6.84D-09 1.49D-06 3.17D-10 83.6 38787 38788 38789 Total DFT energy = -2753.310673557807 38790 One electron energy = -3828.084759338704 38791 Coulomb energy = 1170.237197432153 38792 Exchange-Corr. energy = -95.463111651256 38793 Nuclear repulsion energy = 0.000000000000 38794 38795 Numeric. integr. density = 35.999999987482 38796 38797 Total iterative time = 0.7s 38798 38799 38800 38801 DFT Final Molecular Orbital Analysis 38802 ------------------------------------ 38803 38804 Vector 8 Occ=2.000000D+00 E=-7.729941D+00 38805 MO Center= 2.5D-16, -3.7D-17, 2.3D-16, r^2= 9.7D-02 38806 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38807 ----- ------------ --------------- ----- ------------ --------------- 38808 11 1.073631 1 Kr pz 8 -0.443040 1 Kr pz 38809 10 -0.189894 1 Kr py 38810 38811 Vector 9 Occ=2.000000D+00 E=-7.729941D+00 38812 MO Center= 1.2D-16, -1.1D-16, -9.9D-17, r^2= 9.7D-02 38813 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38814 ----- ------------ --------------- ----- ------------ --------------- 38815 10 1.074685 1 Kr py 7 -0.443475 1 Kr py 38816 11 0.191560 1 Kr pz 38817 38818 Vector 10 Occ=2.000000D+00 E=-3.506779D+00 38819 MO Center= -1.6D-16, -3.1D-17, 1.3D-17, r^2= 1.1D-01 38820 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38821 ----- ------------ --------------- ----- ------------ --------------- 38822 20 1.545966 1 Kr dxz 22 0.590649 1 Kr dyz 38823 18 -0.266572 1 Kr dxx 38824 38825 Vector 11 Occ=2.000000D+00 E=-3.506779D+00 38826 MO Center= -1.1D-16, 9.7D-18, 2.7D-17, r^2= 1.1D-01 38827 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38828 ----- ------------ --------------- ----- ------------ --------------- 38829 22 1.169684 1 Kr dyz 19 -0.941294 1 Kr dxy 38830 20 -0.672900 1 Kr dxz 18 -0.282822 1 Kr dxx 38831 23 0.215359 1 Kr dzz 38832 38833 Vector 12 Occ=2.000000D+00 E=-3.506779D+00 38834 MO Center= 8.9D-17, -2.8D-17, -2.1D-17, r^2= 1.1D-01 38835 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38836 ----- ------------ --------------- ----- ------------ --------------- 38837 23 0.861080 1 Kr dzz 18 -0.726372 1 Kr dxx 38838 19 0.431117 1 Kr dxy 22 -0.415207 1 Kr dyz 38839 20 -0.190064 1 Kr dxz 38840 38841 Vector 13 Occ=2.000000D+00 E=-3.506779D+00 38842 MO Center= 6.1D-17, -8.0D-17, 5.0D-17, r^2= 1.1D-01 38843 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38844 ----- ------------ --------------- ----- ------------ --------------- 38845 19 1.366299 1 Kr dxy 22 1.012412 1 Kr dyz 38846 20 -0.242938 1 Kr dxz 38847 38848 Vector 14 Occ=2.000000D+00 E=-3.506779D+00 38849 MO Center= -5.3D-17, 4.7D-17, -4.5D-17, r^2= 1.1D-01 38850 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38851 ----- ------------ --------------- ----- ------------ --------------- 38852 21 0.974996 1 Kr dyy 18 -0.554749 1 Kr dxx 38853 23 -0.420247 1 Kr dzz 22 -0.233294 1 Kr dyz 38854 20 -0.175719 1 Kr dxz 38855 38856 Vector 15 Occ=2.000000D+00 E=-9.902134D-01 38857 MO Center= -2.3D-15, 2.4D-15, 1.3D-15, r^2= 8.3D-01 38858 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38859 ----- ------------ --------------- ----- ------------ --------------- 38860 4 0.657992 1 Kr s 3 0.482421 1 Kr s 38861 5 -0.439886 1 Kr s 2 0.170452 1 Kr s 38862 38863 Vector 16 Occ=2.000000D+00 E=-4.486154D-01 38864 MO Center= -3.9D-17, -1.9D-15, 4.0D-16, r^2= 1.2D+00 38865 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38866 ----- ------------ --------------- ----- ------------ --------------- 38867 12 0.836452 1 Kr px 9 0.387569 1 Kr px 38868 13 -0.282499 1 Kr py 15 0.250684 1 Kr px 38869 38870 Vector 17 Occ=2.000000D+00 E=-4.486154D-01 38871 MO Center= -1.7D-15, -6.0D-16, 3.4D-17, r^2= 1.2D+00 38872 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38873 ----- ------------ --------------- ----- ------------ --------------- 38874 14 0.744259 1 Kr pz 13 -0.471784 1 Kr py 38875 11 0.344852 1 Kr pz 17 0.223054 1 Kr pz 38876 10 -0.218601 1 Kr py 38877 38878 Vector 18 Occ=2.000000D+00 E=-4.486154D-01 38879 MO Center= -1.2D-15, -2.7D-15, -6.6D-16, r^2= 1.2D+00 38880 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38881 ----- ------------ --------------- ----- ------------ --------------- 38882 13 0.694762 1 Kr py 14 0.474906 1 Kr pz 38883 10 0.321917 1 Kr py 12 0.277218 1 Kr px 38884 11 0.220048 1 Kr pz 16 0.208219 1 Kr py 38885 38886 Vector 19 Occ=0.000000D+00 E= 3.394894D-01 38887 MO Center= -2.7D-13, 2.1D-12, -1.3D-13, r^2= 3.6D+00 38888 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38889 ----- ------------ --------------- ----- ------------ --------------- 38890 16 1.260241 1 Kr py 13 -1.092969 1 Kr py 38891 10 -0.357552 1 Kr py 15 -0.158784 1 Kr px 38892 38893 Vector 20 Occ=0.000000D+00 E= 3.394894D-01 38894 MO Center= -4.2D-14, 4.2D-14, 8.1D-13, r^2= 3.6D+00 38895 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38896 ----- ------------ --------------- ----- ------------ --------------- 38897 17 1.268915 1 Kr pz 14 -1.100492 1 Kr pz 38898 11 -0.360013 1 Kr pz 38899 38900 Vector 21 Occ=0.000000D+00 E= 3.394894D-01 38901 MO Center= -1.8D-12, -2.4D-13, -8.3D-14, r^2= 3.6D+00 38902 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38903 ----- ------------ --------------- ----- ------------ --------------- 38904 15 1.260668 1 Kr px 12 -1.093340 1 Kr px 38905 9 -0.357674 1 Kr px 16 0.162188 1 Kr py 38906 38907 Vector 22 Occ=0.000000D+00 E= 3.400452D-01 38908 MO Center= 2.2D-12, -1.9D-12, -6.0D-13, r^2= 2.8D+00 38909 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38910 ----- ------------ --------------- ----- ------------ --------------- 38911 5 3.582232 1 Kr s 4 1.900569 1 Kr s 38912 24 -0.726670 1 Kr dxx 27 -0.726670 1 Kr dyy 38913 29 -0.726670 1 Kr dzz 3 -0.317211 1 Kr s 38914 2 0.192128 1 Kr s 38915 38916 Vector 23 Occ=0.000000D+00 E= 5.597015D-01 38917 MO Center= 1.4D-15, -9.0D-16, -5.7D-16, r^2= 1.2D+00 38918 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38919 ----- ------------ --------------- ----- ------------ --------------- 38920 28 1.564210 1 Kr dyz 26 -0.402001 1 Kr dxz 38921 24 0.399377 1 Kr dxx 22 -0.342771 1 Kr dyz 38922 27 -0.285375 1 Kr dyy 38923 38924 Vector 24 Occ=0.000000D+00 E= 5.597015D-01 38925 MO Center= 3.5D-17, -1.1D-16, -4.2D-16, r^2= 1.2D+00 38926 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38927 ----- ------------ --------------- ----- ------------ --------------- 38928 26 1.598842 1 Kr dxz 25 0.591689 1 Kr dxy 38929 28 0.439095 1 Kr dyz 20 -0.350360 1 Kr dxz 38930 38931 Vector 25 Occ=0.000000D+00 E= 5.597015D-01 38932 MO Center= -2.4D-16, 2.9D-15, 1.4D-15, r^2= 1.2D+00 38933 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38934 ----- ------------ --------------- ----- ------------ --------------- 38935 24 0.896006 1 Kr dxx 28 -0.686732 1 Kr dyz 38936 27 -0.655255 1 Kr dyy 29 -0.240751 1 Kr dzz 38937 18 -0.196345 1 Kr dxx 25 0.192655 1 Kr dxy 38938 26 0.166059 1 Kr dxz 22 0.150486 1 Kr dyz 38939 38940 Vector 26 Occ=0.000000D+00 E= 5.597015D-01 38941 MO Center= 2.8D-15, 3.5D-15, 2.7D-17, r^2= 1.2D+00 38942 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38943 ----- ------------ --------------- ----- ------------ --------------- 38944 25 1.059003 1 Kr dxy 29 -0.721502 1 Kr dzz 38945 27 0.584769 1 Kr dyy 26 -0.477026 1 Kr dxz 38946 19 -0.232063 1 Kr dxy 23 0.158105 1 Kr dzz 38947 38948 Vector 27 Occ=0.000000D+00 E= 5.597015D-01 38949 MO Center= 1.4D-15, 8.7D-17, -8.2D-16, r^2= 1.2D+00 38950 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38951 ----- ------------ --------------- ----- ------------ --------------- 38952 25 1.267885 1 Kr dxy 29 0.666038 1 Kr dzz 38953 27 -0.425706 1 Kr dyy 26 -0.378887 1 Kr dxz 38954 19 -0.277836 1 Kr dxy 24 -0.240333 1 Kr dxx 38955 38956 Vector 28 Occ=0.000000D+00 E= 1.879997D+00 38957 MO Center= -1.1D-17, 8.8D-18, -1.3D-16, r^2= 1.7D+00 38958 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38959 ----- ------------ --------------- ----- ------------ --------------- 38960 5 4.002017 1 Kr s 24 -1.966256 1 Kr dxx 38961 27 -1.966256 1 Kr dyy 29 -1.966256 1 Kr dzz 38962 3 -0.936637 1 Kr s 4 -0.543784 1 Kr s 38963 2 -0.166099 1 Kr s 38964 38965 ----------------------- 38966 Performance information 38967 ----------------------- 38968 38969 Timer overhead = 4.00D-07 seconds/call 38970 38971 Nr. of calls CPU time (s) Wall time (s) GFlops 38972 --------------- ------------------- ------------------------------ ------------------- 38973Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 38974dft: 1-e 5 5 5 0.0 0.0 0.0 2.47E-4 2.49E-4 2.50E-4 5.00E-5 0.0 0.0 0.0 38975dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 38976dft: xc 5 5 5 0.71 0.71 0.71 0.72 0.72 0.72 0.14 0.0 0.0 0.0 38977dft:xcrho 40 50 60 9.40E-2 9.65E-2 9.90E-2 9.29E-2 9.54E-2 9.80E-2 1.63E-3 0.0 0.0 0.0 38978dft:tabcd 40 50 60 5.80E-2 6.05E-2 6.70E-2 5.94E-2 6.08E-2 6.37E-2 1.06E-3 0.0 0.0 0.0 38979dft:ebf 40 50 60 3.30E-2 3.67E-2 4.00E-2 3.45E-2 3.67E-2 3.88E-2 6.46E-4 0.0 0.0 0.0 38980dft:excf 40 50 60 4.10E-2 4.27E-2 4.60E-2 4.13E-2 4.33E-2 4.52E-2 7.53E-4 0.0 0.0 0.0 38981dft:diag 6 6 6 0.0 0.0 0.0 8.17E-4 8.17E-4 8.17E-4 1.36E-4 0.0 0.0 0.0 38982dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.86E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 38983dft:bld12 5 5 5 0.0 5.00E-4 1.00E-3 6.34E-4 6.36E-4 6.39E-4 1.28E-4 0.0 0.0 0.0 38984dft:diis 5 5 5 2.00E-3 2.50E-3 3.00E-3 2.13E-3 2.13E-3 2.13E-3 4.26E-4 0.0 0.0 0.0 38985dft:fockb 5 5 5 0.71 0.71 0.71 0.72 0.72 0.72 0.14 0.0 0.0 0.0 38986dft:dgemm 41 41 41 2.00E-3 2.75E-3 3.00E-3 1.61E-3 1.66E-3 1.68E-3 4.09E-5 0.0 0.0 0.0 38987dft:scfen 1 1 1 3.00E-3 4.25E-3 5.00E-3 4.46E-3 4.46E-3 4.46E-3 4.46E-3 0.0 0.0 0.0 38988dft:scf 1 1 1 0.85 0.85 0.85 0.86 0.86 0.86 0.86 0.0 0.0 0.0 38989dft:total 1 1 1 0.86 0.87 0.87 0.88 0.88 0.88 0.88 0.0 0.0 0.0 38990 38991 The average no. of pstat calls per process was 2.81D+02 38992 with a timing overhead of 1.12D-04s 38993 38994 38995 Task times cpu: 0.9s wall: 0.9s 38996 38997 38998 NWChem Input Module 38999 ------------------- 39000 39001 39002 39003 NWChem DFT Module 39004 ----------------- 39005 39006 39007 39008 39009 Summary of "ao basis" -> "ao basis" (cartesian) 39010 ------------------------------------------------------------------------------ 39011 Tag Description Shells Functions and Types 39012 ---------------- ------------------------------ ------ --------------------- 39013 Kr user specified 11 29 5s4p2d 39014 39015 39016 Caching 1-el integrals 39017 39018 General Information 39019 ------------------- 39020 SCF calculation type: DFT 39021 Wavefunction type: closed shell. 39022 No. of atoms : 1 39023 No. of electrons : 36 39024 Alpha electrons : 18 39025 Beta electrons : 18 39026 Charge : 0 39027 Spin multiplicity: 1 39028 Use of symmetry is: off; symmetry adaption is: off 39029 Maximum number of iterations: 30 39030 AO basis - number of functions: 29 39031 number of shells: 11 39032 Convergence on energy requested: 1.00D-06 39033 Convergence on density requested: 1.00D-05 39034 Convergence on gradient requested: 5.00D-04 39035 39036 XC Information 39037 -------------- 39038 Slater Exchange Functional 1.000 local 39039 VWN V Correlation Functional 1.000 local 39040 39041 Grid Information 39042 ---------------- 39043 Grid used for XC integration: medium 39044 Radial quadrature: Mura-Knowles 39045 Angular quadrature: Lebedev. 39046 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 39047 --- ---------- --------- --------- --------- 39048 Kr 1.15 112 5.0 590 39049 Grid pruning is: on 39050 Number of quadrature shells: 112 39051 Spatial weights used: Erf1 39052 39053 Convergence Information 39054 ----------------------- 39055 Convergence aids based upon iterative change in 39056 total energy or number of iterations. 39057 Levelshifting, if invoked, occurs when the 39058 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 39059 DIIS, if invoked, will attempt to extrapolate 39060 using up to (NFOCK): 10 stored Fock matrices. 39061 39062 Damping( 0%) Levelshifting(0.5) DIIS 39063 --------------- ------------------- --------------- 39064 dE on: start ASAP start 39065 dE off: 2 iters 30 iters 30 iters 39066 39067 39068 Screening Tolerance Information 39069 ------------------------------- 39070 Density screening/tol_rho: 1.00D-10 39071 AO Gaussian exp screening on grid/accAOfunc: 14 39072 CD Gaussian exp screening on grid/accCDfunc: 20 39073 XC Gaussian exp screening on grid/accXCfunc: 20 39074 Schwarz screening/accCoul: 1.00D-08 39075 39076 ================================== 39077 === Current Density Functional === 39078 ================================== 39079 39080 1.00000000 Hartree-Fock Exchange 39081 1.00000000 M06-HF (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 39082 39083 Superposition of Atomic Density Guess 39084 ------------------------------------- 39085 39086 Sum of atomic energies: -2751.43658543 39087 39088 Non-variational initial energy 39089 ------------------------------ 39090 39091 Total energy = -2751.436585 39092 1-e energy = -3827.731820 39093 2-e energy = 1076.295235 39094 HOMO = -0.525439 39095 LUMO = 0.441898 39096 39097 Time after variat. SCF: 83.8 39098 Time prior to 1st pass: 83.8 39099 39100 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 39101 Record size in doubles = 12289 No. of grid_pts per rec = 3070 39102 Max. records in memory = 7 Max. recs in file = 253312716 39103 39104 39105 Memory utilization after 1st SCF pass: 39106 Heap Space remaining (MW): 13.02 13016800 39107 Stack Space remaining (MW): 13.11 13106953 39108 39109 convergence iter energy DeltaE RMS-Dens Diis-err time 39110 ---------------- ----- ----------------- --------- --------- --------- ------ 39111 d= 0,ls=0.0,diis 1 -2753.5722307311 -2.75D+03 1.59D-02 5.65D+00 83.9 39112 d= 0,ls=0.0,diis 2 -2753.5844964601 -1.23D-02 1.58D-03 2.03D-03 84.1 39113 d= 0,ls=0.0,diis 3 -2753.5845883852 -9.19D-05 4.01D-04 9.28D-05 84.2 39114 d= 0,ls=0.0,diis 4 -2753.5845978753 -9.49D-06 4.72D-05 1.34D-06 84.4 39115 d= 0,ls=0.0,diis 5 -2753.5845980040 -1.29D-07 3.57D-06 1.31D-09 84.5 39116 39117 39118 Total DFT energy = -2753.584598004017 39119 One electron energy = -3828.597714362944 39120 Coulomb energy = 1170.758411551872 39121 Exchange-Corr. energy = -95.745295192945 39122 Nuclear repulsion energy = 0.000000000000 39123 39124 Numeric. integr. density = 35.999999988162 39125 39126 Total iterative time = 0.7s 39127 39128 39129 39130 DFT Final Molecular Orbital Analysis 39131 ------------------------------------ 39132 39133 Vector 8 Occ=2.000000D+00 E=-8.027056D+00 39134 MO Center= 6.0D-17, 2.0D-17, 4.9D-16, r^2= 9.7D-02 39135 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39136 ----- ------------ --------------- ----- ------------ --------------- 39137 11 1.086728 1 Kr pz 8 -0.448688 1 Kr pz 39138 39139 Vector 9 Occ=2.000000D+00 E=-8.027056D+00 39140 MO Center= -1.4D-16, 1.1D-16, -6.6D-17, r^2= 9.7D-02 39141 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39142 ----- ------------ --------------- ----- ------------ --------------- 39143 9 1.040192 1 Kr px 6 -0.429474 1 Kr px 39144 10 -0.314756 1 Kr py 39145 39146 Vector 10 Occ=2.000000D+00 E=-3.793943D+00 39147 MO Center= 3.1D-17, 4.5D-17, -1.8D-16, r^2= 1.1D-01 39148 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39149 ----- ------------ --------------- ----- ------------ --------------- 39150 23 0.942919 1 Kr dzz 21 -0.711838 1 Kr dyy 39151 18 -0.231081 1 Kr dxx 19 -0.213225 1 Kr dxy 39152 20 0.166893 1 Kr dxz 39153 39154 Vector 11 Occ=2.000000D+00 E=-3.793943D+00 39155 MO Center= 2.8D-17, -3.7D-17, 3.4D-17, r^2= 1.1D-01 39156 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39157 ----- ------------ --------------- ----- ------------ --------------- 39158 20 -1.101162 1 Kr dxz 19 1.034940 1 Kr dxy 39159 21 -0.407489 1 Kr dyy 18 0.402313 1 Kr dxx 39160 22 0.179502 1 Kr dyz 39161 39162 Vector 12 Occ=2.000000D+00 E=-3.793943D+00 39163 MO Center= 2.0D-18, -6.3D-18, -2.2D-17, r^2= 1.1D-01 39164 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39165 ----- ------------ --------------- ----- ------------ --------------- 39166 19 1.352917 1 Kr dxy 20 0.893091 1 Kr dxz 39167 18 -0.335106 1 Kr dxx 21 0.195670 1 Kr dyy 39168 39169 Vector 13 Occ=2.000000D+00 E=-3.793943D+00 39170 MO Center= -1.3D-17, 4.5D-17, 2.5D-17, r^2= 1.1D-01 39171 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39172 ----- ------------ --------------- ----- ------------ --------------- 39173 20 0.965616 1 Kr dxz 18 0.811271 1 Kr dxx 39174 21 -0.524975 1 Kr dyy 23 -0.286296 1 Kr dzz 39175 39176 Vector 14 Occ=2.000000D+00 E=-3.793943D+00 39177 MO Center= -3.0D-17, -2.1D-16, 3.3D-16, r^2= 1.1D-01 39178 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39179 ----- ------------ --------------- ----- ------------ --------------- 39180 22 1.711360 1 Kr dyz 19 -0.154858 1 Kr dxy 39181 39182 Vector 15 Occ=2.000000D+00 E=-1.120346D+00 39183 MO Center= 1.8D-17, -5.8D-16, -1.1D-15, r^2= 8.3D-01 39184 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39185 ----- ------------ --------------- ----- ------------ --------------- 39186 4 0.658037 1 Kr s 3 0.519795 1 Kr s 39187 5 -0.455354 1 Kr s 2 0.171869 1 Kr s 39188 39189 Vector 16 Occ=2.000000D+00 E=-5.346026D-01 39190 MO Center= 1.8D-16, -1.2D-17, 3.9D-16, r^2= 1.2D+00 39191 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39192 ----- ------------ --------------- ----- ------------ --------------- 39193 12 0.557039 1 Kr px 13 0.503774 1 Kr py 39194 14 0.481905 1 Kr pz 9 0.258854 1 Kr px 39195 10 0.234102 1 Kr py 11 0.223940 1 Kr pz 39196 15 0.161204 1 Kr px 39197 39198 Vector 17 Occ=2.000000D+00 E=-5.346026D-01 39199 MO Center= -9.7D-16, -2.3D-16, 2.1D-16, r^2= 1.2D+00 39200 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39201 ----- ------------ --------------- ----- ------------ --------------- 39202 12 0.682584 1 Kr px 14 -0.508139 1 Kr pz 39203 9 0.317195 1 Kr px 13 -0.268675 1 Kr py 39204 11 -0.236131 1 Kr pz 15 0.197536 1 Kr px 39205 39206 Vector 18 Occ=2.000000D+00 E=-5.346026D-01 39207 MO Center= 1.1D-15, 1.6D-15, -1.1D-15, r^2= 1.2D+00 39208 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39209 ----- ------------ --------------- ----- ------------ --------------- 39210 13 0.685812 1 Kr py 14 -0.553060 1 Kr pz 39211 10 0.318695 1 Kr py 11 -0.257005 1 Kr pz 39212 16 0.198471 1 Kr py 17 -0.160053 1 Kr pz 39213 39214 Vector 19 Occ=0.000000D+00 E= 3.638166D-01 39215 MO Center= -2.7D-16, 1.2D-15, -5.4D-15, r^2= 3.6D+00 39216 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39217 ----- ------------ --------------- ----- ------------ --------------- 39218 17 1.254667 1 Kr pz 14 -1.081836 1 Kr pz 39219 11 -0.355037 1 Kr pz 16 -0.191254 1 Kr py 39220 13 0.164909 1 Kr py 39221 39222 Vector 20 Occ=0.000000D+00 E= 3.638166D-01 39223 MO Center= 4.4D-15, -6.8D-16, -5.3D-16, r^2= 3.6D+00 39224 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39225 ----- ------------ --------------- ----- ------------ --------------- 39226 15 1.247459 1 Kr px 12 -1.075621 1 Kr px 39227 9 -0.352997 1 Kr px 16 -0.215702 1 Kr py 39228 13 0.185988 1 Kr py 39229 39230 Vector 21 Occ=0.000000D+00 E= 3.638166D-01 39231 MO Center= -2.3D-15, -1.2D-14, -1.7D-15, r^2= 3.6D+00 39232 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39233 ----- ------------ --------------- ----- ------------ --------------- 39234 16 1.240803 1 Kr py 13 -1.069882 1 Kr py 39235 10 -0.351114 1 Kr py 15 0.233694 1 Kr px 39236 12 -0.201503 1 Kr px 17 0.168796 1 Kr pz 39237 39238 Vector 22 Occ=0.000000D+00 E= 3.825291D-01 39239 MO Center= -9.3D-16, 1.2D-14, 7.9D-15, r^2= 2.8D+00 39240 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39241 ----- ------------ --------------- ----- ------------ --------------- 39242 5 3.553498 1 Kr s 4 1.901844 1 Kr s 39243 24 -0.712447 1 Kr dxx 27 -0.712447 1 Kr dyy 39244 29 -0.712447 1 Kr dzz 3 -0.301093 1 Kr s 39245 2 0.193729 1 Kr s 39246 39247 Vector 23 Occ=0.000000D+00 E= 6.219897D-01 39248 MO Center= -4.8D-16, 1.7D-16, -1.2D-16, r^2= 1.2D+00 39249 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39250 ----- ------------ --------------- ----- ------------ --------------- 39251 26 1.550506 1 Kr dxz 28 -0.734712 1 Kr dyz 39252 20 -0.336428 1 Kr dxz 25 0.219832 1 Kr dxy 39253 27 -0.203189 1 Kr dyy 22 0.159417 1 Kr dyz 39254 39255 Vector 24 Occ=0.000000D+00 E= 6.219897D-01 39256 MO Center= -6.4D-18, 6.5D-16, -4.1D-17, r^2= 1.2D+00 39257 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39258 ----- ------------ --------------- ----- ------------ --------------- 39259 27 0.934658 1 Kr dyy 24 -0.769923 1 Kr dxx 39260 26 0.250866 1 Kr dxz 28 -0.247135 1 Kr dyz 39261 21 -0.202802 1 Kr dyy 18 0.167057 1 Kr dxx 39262 29 -0.164735 1 Kr dzz 39263 39264 Vector 25 Occ=0.000000D+00 E= 6.219897D-01 39265 MO Center= -7.2D-17, -3.5D-16, 3.7D-17, r^2= 1.2D+00 39266 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39267 ----- ------------ --------------- ----- ------------ --------------- 39268 25 1.743765 1 Kr dxy 19 -0.378361 1 Kr dxy 39269 26 -0.208189 1 Kr dxz 39270 39271 Vector 26 Occ=0.000000D+00 E= 6.219897D-01 39272 MO Center= 2.1D-17, -5.7D-18, 9.1D-16, r^2= 1.2D+00 39273 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39274 ----- ------------ --------------- ----- ------------ --------------- 39275 29 0.961934 1 Kr dzz 24 -0.614437 1 Kr dxx 39276 28 -0.412711 1 Kr dyz 27 -0.347497 1 Kr dyy 39277 26 -0.282709 1 Kr dxz 23 -0.208720 1 Kr dzz 39278 39279 Vector 27 Occ=0.000000D+00 E= 6.219897D-01 39280 MO Center= -7.6D-16, -1.6D-15, 1.2D-15, r^2= 1.2D+00 39281 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39282 ----- ------------ --------------- ----- ------------ --------------- 39283 28 1.527279 1 Kr dyz 26 0.725698 1 Kr dxz 39284 22 -0.331388 1 Kr dyz 29 0.269057 1 Kr dzz 39285 24 -0.231978 1 Kr dxx 20 -0.157462 1 Kr dxz 39286 39287 Vector 28 Occ=0.000000D+00 E= 1.879078D+00 39288 MO Center= 1.3D-17, 1.4D-17, 1.9D-17, r^2= 1.7D+00 39289 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39290 ----- ------------ --------------- ----- ------------ --------------- 39291 5 4.027052 1 Kr s 24 -1.972265 1 Kr dxx 39292 27 -1.972265 1 Kr dyy 29 -1.972265 1 Kr dzz 39293 3 -0.938541 1 Kr s 4 -0.526058 1 Kr s 39294 2 -0.167812 1 Kr s 39295 39296 ----------------------- 39297 Performance information 39298 ----------------------- 39299 39300 Timer overhead = 3.00D-07 seconds/call 39301 39302 Nr. of calls CPU time (s) Wall time (s) GFlops 39303 --------------- ------------------- ------------------------------ ------------------- 39304Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 39305dft: 1-e 5 5 5 0.0 0.0 0.0 2.44E-4 2.46E-4 2.47E-4 4.94E-5 0.0 0.0 0.0 39306dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 39307dft: xc 5 5 5 0.71 0.72 0.72 0.72 0.72 0.72 0.14 0.0 0.0 0.0 39308dft:xcrho 40 50 55 8.80E-2 9.57E-2 0.10 9.29E-2 9.54E-2 9.82E-2 1.78E-3 0.0 0.0 0.0 39309dft:tabcd 40 50 55 5.90E-2 6.27E-2 6.50E-2 5.93E-2 6.06E-2 6.25E-2 1.14E-3 0.0 0.0 0.0 39310dft:ebf 40 50 55 3.50E-2 3.72E-2 4.00E-2 3.45E-2 3.67E-2 3.87E-2 7.04E-4 0.0 0.0 0.0 39311dft:excf 40 50 55 4.00E-2 4.52E-2 5.00E-2 4.40E-2 4.70E-2 5.04E-2 9.17E-4 0.0 0.0 0.0 39312dft:diag 6 6 6 0.0 7.50E-4 1.00E-3 8.22E-4 8.23E-4 8.24E-4 1.37E-4 0.0 0.0 0.0 39313dft:vcoul 5 5 5 0.0 0.0 0.0 3.93E-5 4.03E-5 4.22E-5 8.44E-6 0.0 0.0 0.0 39314dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 6.37E-4 6.38E-4 6.40E-4 1.28E-4 0.0 0.0 0.0 39315dft:diis 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.11E-3 2.12E-3 2.12E-3 4.23E-4 0.0 0.0 0.0 39316dft:fockb 5 5 5 0.71 0.72 0.72 0.72 0.72 0.72 0.14 0.0 0.0 0.0 39317dft:dgemm 41 41 41 2.00E-3 2.00E-3 2.00E-3 1.61E-3 1.65E-3 1.67E-3 4.07E-5 0.0 0.0 0.0 39318dft:scfen 1 1 1 1.00E-3 2.75E-3 4.00E-3 4.48E-3 4.48E-3 4.48E-3 4.48E-3 0.0 0.0 0.0 39319dft:scf 1 1 1 0.85 0.85 0.86 0.86 0.86 0.86 0.86 0.0 0.0 0.0 39320dft:total 1 1 1 0.87 0.87 0.88 0.88 0.88 0.88 0.88 0.0 0.0 0.0 39321 39322 The average no. of pstat calls per process was 2.81D+02 39323 with a timing overhead of 8.43D-05s 39324 39325 39326 Task times cpu: 0.9s wall: 0.9s 39327 39328 39329 NWChem Input Module 39330 ------------------- 39331 39332 39333 39334 NWChem DFT Module 39335 ----------------- 39336 39337 39338 39339 39340 Summary of "ao basis" -> "ao basis" (cartesian) 39341 ------------------------------------------------------------------------------ 39342 Tag Description Shells Functions and Types 39343 ---------------- ------------------------------ ------ --------------------- 39344 Kr user specified 11 29 5s4p2d 39345 39346 39347 Caching 1-el integrals 39348 39349 General Information 39350 ------------------- 39351 SCF calculation type: DFT 39352 Wavefunction type: closed shell. 39353 No. of atoms : 1 39354 No. of electrons : 36 39355 Alpha electrons : 18 39356 Beta electrons : 18 39357 Charge : 0 39358 Spin multiplicity: 1 39359 Use of symmetry is: off; symmetry adaption is: off 39360 Maximum number of iterations: 30 39361 AO basis - number of functions: 29 39362 number of shells: 11 39363 Convergence on energy requested: 1.00D-06 39364 Convergence on density requested: 1.00D-05 39365 Convergence on gradient requested: 5.00D-04 39366 39367 XC Information 39368 -------------- 39369 Slater Exchange Functional 1.000 local 39370 VWN V Correlation Functional 1.000 local 39371 39372 Grid Information 39373 ---------------- 39374 Grid used for XC integration: medium 39375 Radial quadrature: Mura-Knowles 39376 Angular quadrature: Lebedev. 39377 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 39378 --- ---------- --------- --------- --------- 39379 Kr 1.15 112 5.0 590 39380 Grid pruning is: on 39381 Number of quadrature shells: 112 39382 Spatial weights used: Erf1 39383 39384 Convergence Information 39385 ----------------------- 39386 Convergence aids based upon iterative change in 39387 total energy or number of iterations. 39388 Levelshifting, if invoked, occurs when the 39389 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 39390 DIIS, if invoked, will attempt to extrapolate 39391 using up to (NFOCK): 10 stored Fock matrices. 39392 39393 Damping( 0%) Levelshifting(0.5) DIIS 39394 --------------- ------------------- --------------- 39395 dE on: start ASAP start 39396 dE off: 2 iters 30 iters 30 iters 39397 39398 39399 Screening Tolerance Information 39400 ------------------------------- 39401 Density screening/tol_rho: 1.00D-10 39402 AO Gaussian exp screening on grid/accAOfunc: 14 39403 CD Gaussian exp screening on grid/accCDfunc: 20 39404 XC Gaussian exp screening on grid/accXCfunc: 20 39405 Schwarz screening/accCoul: 1.00D-08 39406 39407 ================================== 39408 === Current Density Functional === 39409 ================================== 39410 39411 0.52230000 Hartree-Fock Exchange 39412 1.00000000 M08-HX (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) 39413 39414 Superposition of Atomic Density Guess 39415 ------------------------------------- 39416 39417 Sum of atomic energies: -2751.43658543 39418 39419 Non-variational initial energy 39420 ------------------------------ 39421 39422 Total energy = -2751.436585 39423 1-e energy = -3827.731820 39424 2-e energy = 1076.295235 39425 HOMO = -0.525439 39426 LUMO = 0.441898 39427 39428 Time after variat. SCF: 84.7 39429 Time prior to 1st pass: 84.7 39430 39431 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 39432 Record size in doubles = 12289 No. of grid_pts per rec = 3070 39433 Max. records in memory = 7 Max. recs in file = 253312716 39434 39435 39436 Memory utilization after 1st SCF pass: 39437 Heap Space remaining (MW): 13.02 13016800 39438 Stack Space remaining (MW): 13.11 13106953 39439 39440 convergence iter energy DeltaE RMS-Dens Diis-err time 39441 ---------------- ----- ----------------- --------- --------- --------- ------ 39442 d= 0,ls=0.0,diis 1 -2753.3198262972 -2.75D+03 9.59D-03 2.73D+00 84.8 39443 d= 0,ls=0.0,diis 2 -2753.3248020542 -4.98D-03 8.56D-04 2.17D-04 85.0 39444 d= 0,ls=0.0,diis 3 -2753.3248215956 -1.95D-05 2.67D-04 3.31D-05 85.1 39445 d= 0,ls=0.0,diis 4 -2753.3248255908 -4.00D-06 2.79D-05 5.19D-07 85.2 39446 d= 0,ls=0.0,diis 5 -2753.3248256439 -5.32D-08 1.30D-06 2.70D-10 85.4 39447 39448 39449 Total DFT energy = -2753.324825643946 39450 One electron energy = -3827.876570014042 39451 Coulomb energy = 1170.012860427304 39452 Exchange-Corr. energy = -95.461116057207 39453 Nuclear repulsion energy = 0.000000000000 39454 39455 Numeric. integr. density = 35.999999987566 39456 39457 Total iterative time = 0.7s 39458 39459 39460 39461 DFT Final Molecular Orbital Analysis 39462 ------------------------------------ 39463 39464 Vector 8 Occ=2.000000D+00 E=-7.713056D+00 39465 MO Center= -1.9D-17, -1.6D-17, 7.8D-17, r^2= 9.7D-02 39466 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39467 ----- ------------ --------------- ----- ------------ --------------- 39468 9 0.797626 1 Kr px 10 0.618812 1 Kr py 39469 11 0.414235 1 Kr pz 6 -0.329418 1 Kr px 39470 7 -0.255568 1 Kr py 8 -0.171078 1 Kr pz 39471 39472 Vector 9 Occ=2.000000D+00 E=-7.713056D+00 39473 MO Center= -2.5D-17, -2.4D-17, 1.3D-16, r^2= 9.7D-02 39474 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39475 ----- ------------ --------------- ----- ------------ --------------- 39476 11 0.801371 1 Kr pz 10 -0.725897 1 Kr py 39477 8 -0.330965 1 Kr pz 7 0.299794 1 Kr py 39478 39479 Vector 10 Occ=2.000000D+00 E=-3.492962D+00 39480 MO Center= -6.5D-17, -8.8D-17, 1.3D-16, r^2= 1.1D-01 39481 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39482 ----- ------------ --------------- ----- ------------ --------------- 39483 22 1.562061 1 Kr dyz 19 -0.569188 1 Kr dxy 39484 21 -0.224227 1 Kr dyy 20 0.197830 1 Kr dxz 39485 23 0.169623 1 Kr dzz 39486 39487 Vector 11 Occ=2.000000D+00 E=-3.492962D+00 39488 MO Center= -9.5D-18, 7.6D-17, -4.3D-17, r^2= 1.1D-01 39489 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39490 ----- ------------ --------------- ----- ------------ --------------- 39491 21 0.916558 1 Kr dyy 23 -0.723187 1 Kr dzz 39492 22 0.370884 1 Kr dyz 18 -0.193371 1 Kr dxx 39493 39494 Vector 12 Occ=2.000000D+00 E=-3.492962D+00 39495 MO Center= -4.2D-17, 9.5D-18, -9.5D-18, r^2= 1.1D-01 39496 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39497 ----- ------------ --------------- ----- ------------ --------------- 39498 20 1.682396 1 Kr dxz 22 -0.301487 1 Kr dyz 39499 19 -0.208346 1 Kr dxy 39500 39501 Vector 13 Occ=2.000000D+00 E=-3.492962D+00 39502 MO Center= 4.9D-17, -5.4D-17, -5.3D-17, r^2= 1.1D-01 39503 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39504 ----- ------------ --------------- ----- ------------ --------------- 39505 18 0.897589 1 Kr dxx 19 -0.619651 1 Kr dxy 39506 23 -0.610050 1 Kr dzz 21 -0.287539 1 Kr dyy 39507 22 -0.224947 1 Kr dyz 39508 39509 Vector 14 Occ=2.000000D+00 E=-3.492962D+00 39510 MO Center= -4.1D-17, -2.9D-19, -2.0D-17, r^2= 1.1D-01 39511 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39512 ----- ------------ --------------- ----- ------------ --------------- 39513 19 1.482118 1 Kr dxy 22 0.498120 1 Kr dyz 39514 18 0.378192 1 Kr dxx 20 0.276512 1 Kr dxz 39515 23 -0.254025 1 Kr dzz 39516 39517 Vector 15 Occ=2.000000D+00 E=-9.876292D-01 39518 MO Center= -2.8D-16, -1.2D-15, -1.5D-16, r^2= 8.3D-01 39519 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39520 ----- ------------ --------------- ----- ------------ --------------- 39521 4 0.654339 1 Kr s 3 0.491807 1 Kr s 39522 5 -0.442883 1 Kr s 2 0.170893 1 Kr s 39523 39524 Vector 16 Occ=2.000000D+00 E=-4.475805D-01 39525 MO Center= -3.3D-17, -1.6D-16, 2.6D-16, r^2= 1.2D+00 39526 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39527 ----- ------------ --------------- ----- ------------ --------------- 39528 14 0.852978 1 Kr pz 11 0.396308 1 Kr pz 39529 17 0.254563 1 Kr pz 12 0.233888 1 Kr px 39530 39531 Vector 17 Occ=2.000000D+00 E=-4.475805D-01 39532 MO Center= 2.1D-16, -3.1D-16, -2.7D-17, r^2= 1.2D+00 39533 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39534 ----- ------------ --------------- ----- ------------ --------------- 39535 12 0.854883 1 Kr px 9 0.397193 1 Kr px 39536 15 0.255132 1 Kr px 14 -0.230708 1 Kr pz 39537 39538 Vector 18 Occ=2.000000D+00 E=-4.475805D-01 39539 MO Center= 2.9D-17, 7.8D-16, 9.9D-17, r^2= 1.2D+00 39540 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39541 ----- ------------ --------------- ----- ------------ --------------- 39542 13 0.883110 1 Kr py 10 0.410307 1 Kr py 39543 16 0.263556 1 Kr py 39544 39545 Vector 19 Occ=0.000000D+00 E= 3.268182D-01 39546 MO Center= -8.2D-15, 1.2D-15, -1.2D-15, r^2= 3.6D+00 39547 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39548 ----- ------------ --------------- ----- ------------ --------------- 39549 15 1.248656 1 Kr px 12 -1.082164 1 Kr px 39550 9 -0.354737 1 Kr px 16 -0.208310 1 Kr py 39551 13 0.180534 1 Kr py 39552 39553 Vector 20 Occ=0.000000D+00 E= 3.268182D-01 39554 MO Center= 9.3D-17, 3.4D-17, 1.2D-15, r^2= 3.6D+00 39555 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39556 ----- ------------ --------------- ----- ------------ --------------- 39557 17 1.263684 1 Kr pz 14 -1.095188 1 Kr pz 39558 11 -0.359007 1 Kr pz 39559 39560 Vector 21 Occ=0.000000D+00 E= 3.268182D-01 39561 MO Center= -4.0D-15, -2.3D-14, -1.2D-15, r^2= 3.6D+00 39562 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39563 ----- ------------ --------------- ----- ------------ --------------- 39564 16 1.254241 1 Kr py 13 -1.087004 1 Kr py 39565 10 -0.356324 1 Kr py 15 0.201447 1 Kr px 39566 12 -0.174587 1 Kr px 39567 39568 Vector 22 Occ=0.000000D+00 E= 3.463158D-01 39569 MO Center= 1.2D-14, 2.1D-14, 1.3D-15, r^2= 2.8D+00 39570 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39571 ----- ------------ --------------- ----- ------------ --------------- 39572 5 3.571483 1 Kr s 4 1.901038 1 Kr s 39573 24 -0.721888 1 Kr dxx 27 -0.721888 1 Kr dyy 39574 29 -0.721888 1 Kr dzz 3 -0.305762 1 Kr s 39575 2 0.192524 1 Kr s 39576 39577 Vector 23 Occ=0.000000D+00 E= 5.593707D-01 39578 MO Center= 8.6D-18, 4.8D-17, 3.4D-16, r^2= 1.2D+00 39579 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39580 ----- ------------ --------------- ----- ------------ --------------- 39581 28 1.299866 1 Kr dyz 26 -0.923891 1 Kr dxz 39582 27 0.376304 1 Kr dyy 29 -0.363014 1 Kr dzz 39583 22 -0.286390 1 Kr dyz 20 0.203554 1 Kr dxz 39584 25 -0.161389 1 Kr dxy 39585 39586 Vector 24 Occ=0.000000D+00 E= 5.593707D-01 39587 MO Center= 6.1D-19, 2.4D-16, 1.5D-16, r^2= 1.2D+00 39588 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39589 ----- ------------ --------------- ----- ------------ --------------- 39590 26 1.447571 1 Kr dxz 28 0.698738 1 Kr dyz 39591 27 0.415816 1 Kr dyy 20 -0.318932 1 Kr dxz 39592 24 -0.266963 1 Kr dxx 22 -0.153948 1 Kr dyz 39593 39594 Vector 25 Occ=0.000000D+00 E= 5.593707D-01 39595 MO Center= -3.1D-17, 1.3D-17, 3.2D-17, r^2= 1.2D+00 39596 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39597 ----- ------------ --------------- ----- ------------ --------------- 39598 24 0.876089 1 Kr dxx 29 -0.847559 1 Kr dzz 39599 26 0.283056 1 Kr dxz 28 -0.244616 1 Kr dyz 39600 18 -0.193022 1 Kr dxx 23 0.186736 1 Kr dzz 39601 39602 Vector 26 Occ=0.000000D+00 E= 5.593707D-01 39603 MO Center= 3.6D-16, 8.7D-16, -6.4D-17, r^2= 1.2D+00 39604 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39605 ----- ------------ --------------- ----- ------------ --------------- 39606 25 1.574576 1 Kr dxy 27 0.408648 1 Kr dyy 39607 19 -0.346915 1 Kr dxy 28 -0.310507 1 Kr dyz 39608 29 -0.233241 1 Kr dzz 26 -0.190696 1 Kr dxz 39609 24 -0.175407 1 Kr dxx 39610 39611 Vector 27 Occ=0.000000D+00 E= 5.593707D-01 39612 MO Center= -2.0D-16, 5.1D-18, -1.8D-16, r^2= 1.2D+00 39613 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39614 ----- ------------ --------------- ----- ------------ --------------- 39615 28 0.884452 1 Kr dyz 25 0.779735 1 Kr dxy 39616 27 -0.745978 1 Kr dyy 24 0.411160 1 Kr dxx 39617 29 0.334818 1 Kr dzz 26 0.225552 1 Kr dxz 39618 22 -0.194865 1 Kr dyz 19 -0.171793 1 Kr dxy 39619 21 0.164356 1 Kr dyy 39620 39621 Vector 28 Occ=0.000000D+00 E= 1.862534D+00 39622 MO Center= 5.8D-17, 9.3D-18, 6.3D-17, r^2= 1.7D+00 39623 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39624 ----- ------------ --------------- ----- ------------ --------------- 39625 5 4.014693 1 Kr s 24 -1.970044 1 Kr dxx 39626 27 -1.970044 1 Kr dyy 29 -1.970044 1 Kr dzz 39627 3 -0.925032 1 Kr s 4 -0.541945 1 Kr s 39628 2 -0.168798 1 Kr s 39629 39630 ----------------------- 39631 Performance information 39632 ----------------------- 39633 39634 Timer overhead = 1.00D-07 seconds/call 39635 39636 Nr. of calls CPU time (s) Wall time (s) GFlops 39637 --------------- ------------------- ------------------------------ ------------------- 39638Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 39639dft: 1-e 5 5 5 0.0 0.0 0.0 2.46E-4 2.47E-4 2.48E-4 4.95E-5 0.0 0.0 0.0 39640dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 39641dft: xc 5 5 5 0.70 0.71 0.71 0.71 0.71 0.71 0.14 0.0 0.0 0.0 39642dft:xcrho 40 50 55 9.10E-2 9.62E-2 0.10 9.30E-2 9.53E-2 9.77E-2 1.78E-3 0.0 0.0 0.0 39643dft:tabcd 40 50 55 5.80E-2 6.10E-2 6.50E-2 5.93E-2 6.09E-2 6.41E-2 1.16E-3 0.0 0.0 0.0 39644dft:ebf 40 50 55 3.40E-2 3.52E-2 3.60E-2 3.45E-2 3.67E-2 3.88E-2 7.05E-4 0.0 0.0 0.0 39645dft:excf 40 50 55 3.60E-2 3.97E-2 4.20E-2 3.69E-2 3.91E-2 4.08E-2 7.42E-4 0.0 0.0 0.0 39646dft:diag 6 6 6 0.0 7.50E-4 1.00E-3 8.15E-4 8.16E-4 8.16E-4 1.36E-4 0.0 0.0 0.0 39647dft:vcoul 5 5 5 0.0 0.0 0.0 3.91E-5 4.04E-5 4.20E-5 8.39E-6 0.0 0.0 0.0 39648dft:bld12 5 5 5 0.0 0.0 0.0 6.29E-4 6.30E-4 6.32E-4 1.26E-4 0.0 0.0 0.0 39649dft:diis 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.13E-3 2.13E-3 2.13E-3 4.27E-4 0.0 0.0 0.0 39650dft:fockb 5 5 5 0.70 0.71 0.71 0.71 0.71 0.71 0.14 0.0 0.0 0.0 39651dft:dgemm 41 41 41 0.0 0.0 0.0 1.59E-3 1.64E-3 1.65E-3 4.03E-5 0.0 0.0 0.0 39652dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 4.54E-3 4.54E-3 4.54E-3 4.54E-3 0.0 0.0 0.0 39653dft:scf 1 1 1 0.84 0.84 0.85 0.85 0.85 0.85 0.85 0.0 0.0 0.0 39654dft:total 1 1 1 0.86 0.86 0.87 0.87 0.87 0.87 0.87 0.0 0.0 0.0 39655 39656 The average no. of pstat calls per process was 2.81D+02 39657 with a timing overhead of 2.81D-05s 39658 39659 39660 Task times cpu: 0.9s wall: 0.9s 39661 39662 39663 NWChem Input Module 39664 ------------------- 39665 39666 39667 39668 NWChem DFT Module 39669 ----------------- 39670 39671 39672 39673 39674 Summary of "ao basis" -> "ao basis" (cartesian) 39675 ------------------------------------------------------------------------------ 39676 Tag Description Shells Functions and Types 39677 ---------------- ------------------------------ ------ --------------------- 39678 Kr user specified 11 29 5s4p2d 39679 39680 39681 Caching 1-el integrals 39682 39683 General Information 39684 ------------------- 39685 SCF calculation type: DFT 39686 Wavefunction type: closed shell. 39687 No. of atoms : 1 39688 No. of electrons : 36 39689 Alpha electrons : 18 39690 Beta electrons : 18 39691 Charge : 0 39692 Spin multiplicity: 1 39693 Use of symmetry is: off; symmetry adaption is: off 39694 Maximum number of iterations: 30 39695 AO basis - number of functions: 29 39696 number of shells: 11 39697 Convergence on energy requested: 1.00D-06 39698 Convergence on density requested: 1.00D-05 39699 Convergence on gradient requested: 5.00D-04 39700 39701 XC Information 39702 -------------- 39703 Slater Exchange Functional 1.000 local 39704 VWN V Correlation Functional 1.000 local 39705 39706 Grid Information 39707 ---------------- 39708 Grid used for XC integration: medium 39709 Radial quadrature: Mura-Knowles 39710 Angular quadrature: Lebedev. 39711 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 39712 --- ---------- --------- --------- --------- 39713 Kr 1.15 112 5.0 590 39714 Grid pruning is: on 39715 Number of quadrature shells: 112 39716 Spatial weights used: Erf1 39717 39718 Convergence Information 39719 ----------------------- 39720 Convergence aids based upon iterative change in 39721 total energy or number of iterations. 39722 Levelshifting, if invoked, occurs when the 39723 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 39724 DIIS, if invoked, will attempt to extrapolate 39725 using up to (NFOCK): 10 stored Fock matrices. 39726 39727 Damping( 0%) Levelshifting(0.5) DIIS 39728 --------------- ------------------- --------------- 39729 dE on: start ASAP start 39730 dE off: 2 iters 30 iters 30 iters 39731 39732 39733 Screening Tolerance Information 39734 ------------------------------- 39735 Density screening/tol_rho: 1.00D-10 39736 AO Gaussian exp screening on grid/accAOfunc: 14 39737 CD Gaussian exp screening on grid/accCDfunc: 20 39738 XC Gaussian exp screening on grid/accXCfunc: 20 39739 Schwarz screening/accCoul: 1.00D-08 39740 39741 ================================== 39742 === Current Density Functional === 39743 ================================== 39744 39745 0.56790000 Hartree-Fock Exchange 39746 1.00000000 M08-SO (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) 39747 39748 Superposition of Atomic Density Guess 39749 ------------------------------------- 39750 39751 Sum of atomic energies: -2751.43658543 39752 39753 Non-variational initial energy 39754 ------------------------------ 39755 39756 Total energy = -2751.436585 39757 1-e energy = -3827.731820 39758 2-e energy = 1076.295235 39759 HOMO = -0.525439 39760 LUMO = 0.441898 39761 39762 Time after variat. SCF: 85.5 39763 Time prior to 1st pass: 85.5 39764 39765 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 39766 Record size in doubles = 12289 No. of grid_pts per rec = 3070 39767 Max. records in memory = 7 Max. recs in file = 253312716 39768 39769 39770 Memory utilization after 1st SCF pass: 39771 Heap Space remaining (MW): 13.02 13016800 39772 Stack Space remaining (MW): 13.11 13106953 39773 39774 convergence iter energy DeltaE RMS-Dens Diis-err time 39775 ---------------- ----- ----------------- --------- --------- --------- ------ 39776 d= 0,ls=0.0,diis 1 -2753.2911816010 -2.75D+03 9.69D-03 2.07D+00 85.7 39777 d= 0,ls=0.0,diis 2 -2753.2975945881 -6.41D-03 9.34D-04 2.73D-04 85.8 39778 d= 0,ls=0.0,diis 3 -2753.2976225498 -2.80D-05 2.49D-04 2.19D-05 86.0 39779 d= 0,ls=0.0,diis 4 -2753.2976248988 -2.35D-06 6.78D-05 2.39D-06 86.1 39780 d= 0,ls=0.0,diis 5 -2753.2976252020 -3.03D-07 2.90D-06 3.90D-09 86.3 39781 39782 39783 Total DFT energy = -2753.297625201992 39784 One electron energy = -3827.657679176043 39785 Coulomb energy = 1169.782811450973 39786 Exchange-Corr. energy = -95.422757476922 39787 Nuclear repulsion energy = 0.000000000000 39788 39789 Numeric. integr. density = 35.999999987050 39790 39791 Total iterative time = 0.7s 39792 39793 39794 39795 DFT Final Molecular Orbital Analysis 39796 ------------------------------------ 39797 39798 Vector 8 Occ=2.000000D+00 E=-7.691740D+00 39799 MO Center= 5.6D-17, 2.9D-16, 1.4D-17, r^2= 9.7D-02 39800 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39801 ----- ------------ --------------- ----- ------------ --------------- 39802 11 0.818445 1 Kr pz 10 0.719746 1 Kr py 39803 8 -0.338017 1 Kr pz 7 -0.297254 1 Kr py 39804 39805 Vector 9 Occ=2.000000D+00 E=-7.691740D+00 39806 MO Center= -3.2D-17, -1.5D-16, -1.7D-16, r^2= 9.7D-02 39807 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39808 ----- ------------ --------------- ----- ------------ --------------- 39809 9 0.961113 1 Kr px 6 -0.396938 1 Kr px 39810 10 -0.380728 1 Kr py 11 0.345365 1 Kr pz 39811 7 0.157240 1 Kr py 39812 39813 Vector 10 Occ=2.000000D+00 E=-3.504259D+00 39814 MO Center= 2.1D-17, 1.4D-18, -6.0D-17, r^2= 1.1D-01 39815 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39816 ----- ------------ --------------- ----- ------------ --------------- 39817 20 1.721542 1 Kr dxz 39818 39819 Vector 11 Occ=2.000000D+00 E=-3.504259D+00 39820 MO Center= -6.3D-17, 5.2D-18, 1.6D-17, r^2= 1.1D-01 39821 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39822 ----- ------------ --------------- ----- ------------ --------------- 39823 19 1.679976 1 Kr dxy 22 -0.368621 1 Kr dyz 39824 39825 Vector 12 Occ=2.000000D+00 E=-3.504259D+00 39826 MO Center= 3.1D-17, -1.2D-16, 9.4D-17, r^2= 1.1D-01 39827 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39828 ----- ------------ --------------- ----- ------------ --------------- 39829 22 1.658847 1 Kr dyz 19 0.357851 1 Kr dxy 39830 21 0.167798 1 Kr dyy 39831 39832 Vector 13 Occ=2.000000D+00 E=-3.504259D+00 39833 MO Center= 4.5D-17, -6.2D-17, 9.6D-18, r^2= 1.1D-01 39834 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39835 ----- ------------ --------------- ----- ------------ --------------- 39836 21 -0.855011 1 Kr dyy 18 0.844163 1 Kr dxx 39837 22 0.257331 1 Kr dyz 39838 39839 Vector 14 Occ=2.000000D+00 E=-3.504259D+00 39840 MO Center= -2.6D-17, -2.7D-18, 5.8D-17, r^2= 1.1D-01 39841 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39842 ----- ------------ --------------- ----- ------------ --------------- 39843 23 0.991801 1 Kr dzz 18 -0.512647 1 Kr dxx 39844 21 -0.479154 1 Kr dyy 39845 39846 Vector 15 Occ=2.000000D+00 E=-9.935588D-01 39847 MO Center= -2.8D-16, -9.0D-16, -4.5D-16, r^2= 8.3D-01 39848 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39849 ----- ------------ --------------- ----- ------------ --------------- 39850 4 0.665353 1 Kr s 3 0.492291 1 Kr s 39851 5 -0.466754 1 Kr s 2 0.174391 1 Kr s 39852 39853 Vector 16 Occ=2.000000D+00 E=-4.489836D-01 39854 MO Center= -5.3D-16, -6.0D-16, -4.8D-16, r^2= 1.2D+00 39855 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39856 ----- ------------ --------------- ----- ------------ --------------- 39857 12 0.677510 1 Kr px 14 0.529837 1 Kr pz 39858 9 0.316749 1 Kr px 11 0.247709 1 Kr pz 39859 15 0.207463 1 Kr px 13 -0.195782 1 Kr py 39860 17 0.162244 1 Kr pz 39861 39862 Vector 17 Occ=2.000000D+00 E=-4.489836D-01 39863 MO Center= -2.6D-17, -3.2D-16, 7.0D-17, r^2= 1.2D+00 39864 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39865 ----- ------------ --------------- ----- ------------ --------------- 39866 14 0.703769 1 Kr pz 12 -0.523710 1 Kr px 39867 11 0.329025 1 Kr pz 9 -0.244844 1 Kr px 39868 17 0.215504 1 Kr pz 15 -0.160368 1 Kr px 39869 39870 Vector 18 Occ=2.000000D+00 E=-4.489836D-01 39871 MO Center= 6.6D-17, 7.1D-16, -9.3D-17, r^2= 1.2D+00 39872 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39873 ----- ------------ --------------- ----- ------------ --------------- 39874 13 0.855121 1 Kr py 10 0.399785 1 Kr py 39875 16 0.261851 1 Kr py 12 0.211625 1 Kr px 39876 39877 Vector 19 Occ=0.000000D+00 E= 3.234098D-01 39878 MO Center= 2.7D-16, -1.5D-15, 5.6D-15, r^2= 3.6D+00 39879 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39880 ----- ------------ --------------- ----- ------------ --------------- 39881 17 1.227421 1 Kr pz 14 -1.068377 1 Kr pz 39882 11 -0.352293 1 Kr pz 16 -0.327928 1 Kr py 39883 13 0.285436 1 Kr py 39884 39885 Vector 20 Occ=0.000000D+00 E= 3.234098D-01 39886 MO Center= -8.1D-14, -1.0D-13, -2.5D-14, r^2= 3.6D+00 39887 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39888 ----- ------------ --------------- ----- ------------ --------------- 39889 16 0.985637 1 Kr py 13 -0.857923 1 Kr py 39890 15 0.768519 1 Kr px 12 -0.668937 1 Kr px 39891 10 -0.282897 1 Kr py 17 0.233089 1 Kr pz 39892 9 -0.220579 1 Kr px 14 -0.202887 1 Kr pz 39893 39894 Vector 21 Occ=0.000000D+00 E= 3.234098D-01 39895 MO Center= 7.8D-14, -5.6D-14, -1.8D-14, r^2= 3.6D+00 39896 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39897 ----- ------------ --------------- ----- ------------ --------------- 39898 15 1.011671 1 Kr px 12 -0.880583 1 Kr px 39899 16 -0.733086 1 Kr py 13 0.638096 1 Kr py 39900 9 -0.290369 1 Kr px 17 -0.235667 1 Kr pz 39901 10 0.210409 1 Kr py 14 0.205130 1 Kr pz 39902 39903 Vector 22 Occ=0.000000D+00 E= 3.282116D-01 39904 MO Center= 3.1D-15, 1.6D-13, 3.7D-14, r^2= 2.8D+00 39905 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39906 ----- ------------ --------------- ----- ------------ --------------- 39907 5 3.552461 1 Kr s 4 1.904854 1 Kr s 39908 24 -0.711550 1 Kr dxx 27 -0.711550 1 Kr dyy 39909 29 -0.711550 1 Kr dzz 3 -0.314089 1 Kr s 39910 2 0.194855 1 Kr s 39911 39912 Vector 23 Occ=0.000000D+00 E= 5.624923D-01 39913 MO Center= -6.7D-17, -1.1D-17, 5.7D-16, r^2= 1.2D+00 39914 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39915 ----- ------------ --------------- ----- ------------ --------------- 39916 28 1.462110 1 Kr dyz 26 0.897025 1 Kr dxz 39917 22 -0.322604 1 Kr dyz 25 -0.277336 1 Kr dxy 39918 20 -0.197922 1 Kr dxz 27 0.159693 1 Kr dyy 39919 29 -0.151439 1 Kr dzz 39920 39921 Vector 24 Occ=0.000000D+00 E= 5.624923D-01 39922 MO Center= 2.1D-16, 3.9D-16, -8.6D-17, r^2= 1.2D+00 39923 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39924 ----- ------------ --------------- ----- ------------ --------------- 39925 24 0.870247 1 Kr dxx 27 -0.849460 1 Kr dyy 39926 28 0.263889 1 Kr dyz 25 -0.228423 1 Kr dxy 39927 18 -0.192014 1 Kr dxx 26 -0.189303 1 Kr dxz 39928 21 0.187428 1 Kr dyy 39929 39930 Vector 25 Occ=0.000000D+00 E= 5.624923D-01 39931 MO Center= -6.0D-17, 3.2D-16, 4.4D-16, r^2= 1.2D+00 39932 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39933 ----- ------------ --------------- ----- ------------ --------------- 39934 26 1.209305 1 Kr dxz 25 0.977797 1 Kr dxy 39935 28 -0.400975 1 Kr dyz 29 0.375374 1 Kr dzz 39936 27 -0.356756 1 Kr dyy 20 -0.266825 1 Kr dxz 39937 19 -0.215744 1 Kr dxy 39938 39939 Vector 26 Occ=0.000000D+00 E= 5.624923D-01 39940 MO Center= 2.3D-16, 2.4D-16, 6.7D-16, r^2= 1.2D+00 39941 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39942 ----- ------------ --------------- ----- ------------ --------------- 39943 25 0.919720 1 Kr dxy 29 -0.866427 1 Kr dzz 39944 24 0.485487 1 Kr dxx 27 0.380940 1 Kr dyy 39945 19 -0.202930 1 Kr dxy 23 0.191171 1 Kr dzz 39946 39947 Vector 27 Occ=0.000000D+00 E= 5.624923D-01 39948 MO Center= -1.2D-16, -2.6D-17, 2.7D-17, r^2= 1.2D+00 39949 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39950 ----- ------------ --------------- ----- ------------ --------------- 39951 25 1.088704 1 Kr dxy 26 -0.901890 1 Kr dxz 39952 28 0.860667 1 Kr dyz 29 0.351870 1 Kr dzz 39953 19 -0.240215 1 Kr dxy 24 -0.212925 1 Kr dxx 39954 20 0.198996 1 Kr dxz 22 -0.189900 1 Kr dyz 39955 39956 Vector 28 Occ=0.000000D+00 E= 1.848139D+00 39957 MO Center= 1.6D-18, 1.0D-16, -1.0D-16, r^2= 1.7D+00 39958 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39959 ----- ------------ --------------- ----- ------------ --------------- 39960 5 4.023711 1 Kr s 24 -1.970913 1 Kr dxx 39961 27 -1.970913 1 Kr dyy 29 -1.970913 1 Kr dzz 39962 3 -0.944429 1 Kr s 4 -0.523083 1 Kr s 39963 2 -0.164390 1 Kr s 39964 39965 ----------------------- 39966 Performance information 39967 ----------------------- 39968 39969 Timer overhead = 2.00D-07 seconds/call 39970 39971 Nr. of calls CPU time (s) Wall time (s) GFlops 39972 --------------- ------------------- ------------------------------ ------------------- 39973Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 39974dft: 1-e 5 5 5 0.0 0.0 0.0 2.45E-4 2.46E-4 2.48E-4 4.95E-5 0.0 0.0 0.0 39975dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 39976dft: xc 5 5 5 0.70 0.70 0.71 0.71 0.71 0.71 0.14 0.0 0.0 0.0 39977dft:xcrho 40 50 55 8.60E-2 9.07E-2 9.60E-2 9.13E-2 9.36E-2 9.72E-2 1.77E-3 0.0 0.0 0.0 39978dft:tabcd 40 50 55 5.30E-2 5.70E-2 5.90E-2 5.83E-2 5.97E-2 6.28E-2 1.14E-3 0.0 0.0 0.0 39979dft:ebf 40 50 55 3.20E-2 3.62E-2 4.20E-2 3.34E-2 3.60E-2 3.93E-2 7.15E-4 0.0 0.0 0.0 39980dft:excf 40 50 55 4.00E-2 4.32E-2 4.70E-2 3.72E-2 3.92E-2 4.10E-2 7.46E-4 0.0 0.0 0.0 39981dft:diag 6 6 6 0.0 0.0 0.0 8.12E-4 8.13E-4 8.14E-4 1.36E-4 0.0 0.0 0.0 39982dft:vcoul 5 5 5 0.0 0.0 0.0 3.79E-5 4.02E-5 4.12E-5 8.25E-6 0.0 0.0 0.0 39983dft:bld12 5 5 5 0.0 7.50E-4 1.00E-3 6.38E-4 6.40E-4 6.41E-4 1.28E-4 0.0 0.0 0.0 39984dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 2.14E-3 2.14E-3 2.15E-3 4.30E-4 0.0 0.0 0.0 39985dft:fockb 5 5 5 0.70 0.70 0.71 0.71 0.71 0.71 0.14 0.0 0.0 0.0 39986dft:dgemm 41 41 41 1.00E-3 1.75E-3 2.00E-3 1.60E-3 1.65E-3 1.67E-3 4.07E-5 0.0 0.0 0.0 39987dft:scfen 1 1 1 2.00E-3 2.25E-3 3.00E-3 4.55E-3 4.55E-3 4.55E-3 4.55E-3 0.0 0.0 0.0 39988dft:scf 1 1 1 0.83 0.84 0.85 0.85 0.85 0.85 0.85 0.0 0.0 0.0 39989dft:total 1 1 1 0.85 0.86 0.86 0.87 0.87 0.87 0.87 0.0 0.0 0.0 39990 39991 The average no. of pstat calls per process was 2.81D+02 39992 with a timing overhead of 5.62D-05s 39993 39994 39995 Task times cpu: 0.9s wall: 0.9s 39996 39997 39998 NWChem Input Module 39999 ------------------- 40000 40001 40002 40003 NWChem DFT Module 40004 ----------------- 40005 40006 40007 40008 40009 Summary of "ao basis" -> "ao basis" (cartesian) 40010 ------------------------------------------------------------------------------ 40011 Tag Description Shells Functions and Types 40012 ---------------- ------------------------------ ------ --------------------- 40013 Kr user specified 11 29 5s4p2d 40014 40015 40016 Caching 1-el integrals 40017 40018 General Information 40019 ------------------- 40020 SCF calculation type: DFT 40021 Wavefunction type: closed shell. 40022 No. of atoms : 1 40023 No. of electrons : 36 40024 Alpha electrons : 18 40025 Beta electrons : 18 40026 Charge : 0 40027 Spin multiplicity: 1 40028 Use of symmetry is: off; symmetry adaption is: off 40029 Maximum number of iterations: 30 40030 AO basis - number of functions: 29 40031 number of shells: 11 40032 Convergence on energy requested: 1.00D-06 40033 Convergence on density requested: 1.00D-05 40034 Convergence on gradient requested: 5.00D-04 40035 40036 XC Information 40037 -------------- 40038 Slater Exchange Functional 1.000 local 40039 VWN V Correlation Functional 1.000 local 40040 40041 Grid Information 40042 ---------------- 40043 Grid used for XC integration: medium 40044 Radial quadrature: Mura-Knowles 40045 Angular quadrature: Lebedev. 40046 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 40047 --- ---------- --------- --------- --------- 40048 Kr 1.15 112 5.0 590 40049 Grid pruning is: on 40050 Number of quadrature shells: 112 40051 Spatial weights used: Erf1 40052 40053 Convergence Information 40054 ----------------------- 40055 Convergence aids based upon iterative change in 40056 total energy or number of iterations. 40057 Levelshifting, if invoked, occurs when the 40058 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 40059 DIIS, if invoked, will attempt to extrapolate 40060 using up to (NFOCK): 10 stored Fock matrices. 40061 40062 Damping( 0%) Levelshifting(0.5) DIIS 40063 --------------- ------------------- --------------- 40064 dE on: start ASAP start 40065 dE off: 2 iters 30 iters 30 iters 40066 40067 40068 Screening Tolerance Information 40069 ------------------------------- 40070 Density screening/tol_rho: 1.00D-10 40071 AO Gaussian exp screening on grid/accAOfunc: 14 40072 CD Gaussian exp screening on grid/accCDfunc: 20 40073 XC Gaussian exp screening on grid/accXCfunc: 20 40074 Schwarz screening/accCoul: 1.00D-08 40075 40076 ================================== 40077 === Current Density Functional === 40078 ================================== 40079 40080 1.00000000 M11-L (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) 40081 40082 Superposition of Atomic Density Guess 40083 ------------------------------------- 40084 40085 Sum of atomic energies: -2751.43658543 40086 40087 Non-variational initial energy 40088 ------------------------------ 40089 40090 Total energy = -2751.436585 40091 1-e energy = -3827.731820 40092 2-e energy = 1076.295235 40093 HOMO = -0.525439 40094 LUMO = 0.441898 40095 40096 Time after variat. SCF: 86.4 40097 Time prior to 1st pass: 86.4 40098 40099 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 40100 Record size in doubles = 12289 No. of grid_pts per rec = 3070 40101 Max. records in memory = 7 Max. recs in file = 253312716 40102 40103 40104 Memory utilization after 1st SCF pass: 40105 Heap Space remaining (MW): 13.02 13016800 40106 Stack Space remaining (MW): 13.11 13106953 40107 40108 convergence iter energy DeltaE RMS-Dens Diis-err time 40109 ---------------- ----- ----------------- --------- --------- --------- ------ 40110 d= 0,ls=0.0,diis 1 -2753.0282208120 -2.75D+03 2.67D-02 1.69D+01 86.5 40111 d= 0,ls=0.0,diis 2 -2753.0567048952 -2.85D-02 2.90D-03 2.20D-03 86.7 40112 d= 0,ls=0.0,diis 3 -2753.0568402915 -1.35D-04 1.16D-03 6.80D-04 86.8 40113 d= 0,ls=0.0,diis 4 -2753.0569240666 -8.38D-05 5.51D-05 1.48D-06 86.9 40114 d= 0,ls=0.0,diis 5 -2753.0569242607 -1.94D-07 1.29D-06 6.83D-10 87.1 40115 40116 40117 Total DFT energy = -2753.056924260728 40118 One electron energy = -3829.085216074675 40119 Coulomb energy = 1171.392964797200 40120 Exchange-Corr. energy = -95.364672983252 40121 Nuclear repulsion energy = 0.000000000000 40122 40123 Numeric. integr. density = 35.999999987733 40124 40125 Total iterative time = 0.6s 40126 40127 40128 40129 DFT Final Molecular Orbital Analysis 40130 ------------------------------------ 40131 40132 Vector 8 Occ=2.000000D+00 E=-7.598536D+00 40133 MO Center= 2.2D-17, 2.4D-16, -3.0D-17, r^2= 9.6D-02 40134 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40135 ----- ------------ --------------- ----- ------------ --------------- 40136 10 0.832115 1 Kr py 9 0.584190 1 Kr px 40137 11 0.412119 1 Kr pz 7 -0.341932 1 Kr py 40138 6 -0.240055 1 Kr px 8 -0.169348 1 Kr pz 40139 40140 Vector 9 Occ=2.000000D+00 E=-7.598536D+00 40141 MO Center= 3.4D-17, 8.5D-18, 1.1D-17, r^2= 9.6D-02 40142 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40143 ----- ------------ --------------- ----- ------------ --------------- 40144 9 0.924304 1 Kr px 10 -0.474430 1 Kr py 40145 6 -0.379814 1 Kr px 11 -0.352298 1 Kr pz 40146 7 0.194953 1 Kr py 40147 40148 Vector 10 Occ=2.000000D+00 E=-3.157882D+00 40149 MO Center= 3.5D-17, -7.4D-18, 8.2D-18, r^2= 1.1D-01 40150 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40151 ----- ------------ --------------- ----- ------------ --------------- 40152 20 1.688052 1 Kr dxz 22 -0.322464 1 Kr dyz 40153 40154 Vector 11 Occ=2.000000D+00 E=-3.157882D+00 40155 MO Center= -3.2D-17, -8.0D-17, 1.4D-17, r^2= 1.1D-01 40156 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40157 ----- ------------ --------------- ----- ------------ --------------- 40158 21 -0.849666 1 Kr dyy 18 0.812435 1 Kr dxx 40159 22 0.427529 1 Kr dyz 40160 40161 Vector 12 Occ=2.000000D+00 E=-3.157882D+00 40162 MO Center= -2.2D-17, -4.6D-17, -8.1D-17, r^2= 1.1D-01 40163 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40164 ----- ------------ --------------- ----- ------------ --------------- 40165 22 1.535631 1 Kr dyz 19 0.543520 1 Kr dxy 40166 20 0.290091 1 Kr dxz 18 -0.270982 1 Kr dxx 40167 21 0.164087 1 Kr dyy 40168 40169 Vector 13 Occ=2.000000D+00 E=-3.157882D+00 40170 MO Center= 3.2D-17, 7.3D-17, -1.1D-17, r^2= 1.1D-01 40171 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40172 ----- ------------ --------------- ----- ------------ --------------- 40173 19 1.630759 1 Kr dxy 22 -0.536622 1 Kr dyz 40174 40175 Vector 14 Occ=2.000000D+00 E=-3.157882D+00 40176 MO Center= 2.9D-18, -4.1D-17, 2.2D-17, r^2= 1.1D-01 40177 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40178 ----- ------------ --------------- ----- ------------ --------------- 40179 23 0.985960 1 Kr dzz 18 -0.500263 1 Kr dxx 40180 21 -0.485697 1 Kr dyy 22 -0.168534 1 Kr dyz 40181 40182 Vector 15 Occ=2.000000D+00 E=-8.808912D-01 40183 MO Center= -8.1D-17, 5.5D-16, -1.3D-16, r^2= 8.2D-01 40184 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40185 ----- ------------ --------------- ----- ------------ --------------- 40186 4 0.687127 1 Kr s 3 0.443950 1 Kr s 40187 5 -0.384226 1 Kr s 2 0.158960 1 Kr s 40188 40189 Vector 16 Occ=2.000000D+00 E=-3.667641D-01 40190 MO Center= -6.6D-16, 6.5D-16, -7.1D-16, r^2= 1.2D+00 40191 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40192 ----- ------------ --------------- ----- ------------ --------------- 40193 13 0.638696 1 Kr py 14 -0.464730 1 Kr pz 40194 12 0.406684 1 Kr px 10 0.289714 1 Kr py 40195 11 -0.210802 1 Kr pz 16 0.188892 1 Kr py 40196 9 0.184473 1 Kr px 40197 40198 Vector 17 Occ=2.000000D+00 E=-3.667641D-01 40199 MO Center= -2.1D-15, -1.6D-16, 1.7D-15, r^2= 1.2D+00 40200 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40201 ----- ------------ --------------- ----- ------------ --------------- 40202 12 0.736341 1 Kr px 14 0.483031 1 Kr pz 40203 9 0.334006 1 Kr px 11 0.219104 1 Kr pz 40204 15 0.217770 1 Kr px 40205 40206 Vector 18 Occ=2.000000D+00 E=-3.667641D-01 40207 MO Center= 1.9D-15, 1.1D-17, 2.4D-16, r^2= 1.2D+00 40208 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40209 ----- ------------ --------------- ----- ------------ --------------- 40210 13 0.606287 1 Kr py 14 0.583100 1 Kr pz 40211 12 -0.285847 1 Kr px 10 0.275013 1 Kr py 40212 11 0.264495 1 Kr pz 16 0.179307 1 Kr py 40213 17 0.172450 1 Kr pz 40214 40215 Vector 19 Occ=0.000000D+00 E= 2.779467D-01 40216 MO Center= -1.5D-13, 4.2D-13, 8.6D-13, r^2= 3.6D+00 40217 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40218 ----- ------------ --------------- ----- ------------ --------------- 40219 17 1.130788 1 Kr pz 14 -0.978450 1 Kr pz 40220 16 0.549568 1 Kr py 13 -0.475531 1 Kr py 40221 11 -0.314501 1 Kr pz 15 -0.198932 1 Kr px 40222 12 0.172132 1 Kr px 10 -0.152849 1 Kr py 40223 40224 Vector 20 Occ=0.000000D+00 E= 2.779467D-01 40225 MO Center= -4.4D-13, 4.6D-13, -3.0D-13, r^2= 3.6D+00 40226 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40227 ----- ------------ --------------- ----- ------------ --------------- 40228 16 -0.831463 1 Kr py 15 0.795584 1 Kr px 40229 13 0.719449 1 Kr py 12 -0.688404 1 Kr px 40230 17 0.544056 1 Kr pz 14 -0.470761 1 Kr pz 40231 10 0.231251 1 Kr py 9 -0.221272 1 Kr px 40232 11 -0.151316 1 Kr pz 40233 40234 Vector 21 Occ=0.000000D+00 E= 2.779467D-01 40235 MO Center= 2.2D-13, 1.8D-13, -4.9D-14, r^2= 3.6D+00 40236 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40237 ----- ------------ --------------- ----- ------------ --------------- 40238 15 0.973526 1 Kr px 12 -0.842374 1 Kr px 40239 16 0.791786 1 Kr py 13 -0.685118 1 Kr py 40240 9 -0.270763 1 Kr px 10 -0.220216 1 Kr py 40241 17 -0.213546 1 Kr pz 14 0.184777 1 Kr pz 40242 40243 Vector 22 Occ=0.000000D+00 E= 2.786689D-01 40244 MO Center= 3.7D-13, -1.1D-12, -5.1D-13, r^2= 2.8D+00 40245 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40246 ----- ------------ --------------- ----- ------------ --------------- 40247 5 3.589651 1 Kr s 4 1.888248 1 Kr s 40248 24 -0.727345 1 Kr dxx 27 -0.727345 1 Kr dyy 40249 29 -0.727345 1 Kr dzz 3 -0.327031 1 Kr s 40250 2 0.182088 1 Kr s 40251 40252 Vector 23 Occ=0.000000D+00 E= 4.609685D-01 40253 MO Center= 2.0D-15, -2.8D-15, -3.5D-16, r^2= 1.2D+00 40254 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40255 ----- ------------ --------------- ----- ------------ --------------- 40256 27 0.848890 1 Kr dyy 24 -0.756933 1 Kr dxx 40257 25 -0.670352 1 Kr dxy 26 0.202534 1 Kr dxz 40258 21 -0.190675 1 Kr dyy 18 0.170020 1 Kr dxx 40259 19 0.150572 1 Kr dxy 40260 40261 Vector 24 Occ=0.000000D+00 E= 4.609685D-01 40262 MO Center= 5.5D-16, 5.8D-16, -1.1D-16, r^2= 1.2D+00 40263 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40264 ----- ------------ --------------- ----- ------------ --------------- 40265 25 1.119026 1 Kr dxy 29 -0.746801 1 Kr dzz 40266 27 0.530343 1 Kr dyy 26 0.280340 1 Kr dxz 40267 19 -0.251352 1 Kr dxy 24 0.216458 1 Kr dxx 40268 23 0.167744 1 Kr dzz 40269 40270 Vector 25 Occ=0.000000D+00 E= 4.609685D-01 40271 MO Center= -2.2D-15, -7.7D-16, 5.9D-17, r^2= 1.2D+00 40272 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40273 ----- ------------ --------------- ----- ------------ --------------- 40274 25 1.151035 1 Kr dxy 24 -0.639675 1 Kr dxx 40275 29 0.625300 1 Kr dzz 26 -0.400239 1 Kr dxz 40276 19 -0.258542 1 Kr dxy 28 -0.172552 1 Kr dyz 40277 40278 Vector 26 Occ=0.000000D+00 E= 4.609685D-01 40279 MO Center= -1.8D-16, 2.3D-16, -8.0D-17, r^2= 1.2D+00 40280 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40281 ----- ------------ --------------- ----- ------------ --------------- 40282 26 1.667780 1 Kr dxz 20 -0.374612 1 Kr dxz 40283 28 -0.280787 1 Kr dyz 29 0.277554 1 Kr dzz 40284 27 -0.179805 1 Kr dyy 40285 40286 Vector 27 Occ=0.000000D+00 E= 4.609685D-01 40287 MO Center= 1.3D-16, 1.9D-16, 7.1D-16, r^2= 1.2D+00 40288 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40289 ----- ------------ --------------- ----- ------------ --------------- 40290 28 1.724138 1 Kr dyz 22 -0.387270 1 Kr dyz 40291 25 0.267774 1 Kr dxy 26 0.233099 1 Kr dxz 40292 40293 Vector 28 Occ=0.000000D+00 E= 1.757715D+00 40294 MO Center= 1.9D-16, -1.7D-16, 4.2D-17, r^2= 1.7D+00 40295 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40296 ----- ------------ --------------- ----- ------------ --------------- 40297 5 4.005501 1 Kr s 24 -1.968361 1 Kr dxx 40298 27 -1.968361 1 Kr dyy 29 -1.968361 1 Kr dzz 40299 3 -0.892461 1 Kr s 4 -0.548711 1 Kr s 40300 2 -0.153724 1 Kr s 40301 40302 ----------------------- 40303 Performance information 40304 ----------------------- 40305 40306 Timer overhead = 3.00D-07 seconds/call 40307 40308 Nr. of calls CPU time (s) Wall time (s) GFlops 40309 --------------- ------------------- ------------------------------ ------------------- 40310Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 40311dft: 1-e 5 5 5 0.0 0.0 0.0 2.43E-4 2.44E-4 2.46E-4 4.91E-5 0.0 0.0 0.0 40312dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 40313dft: xc 5 5 5 0.63 0.63 0.64 0.64 0.64 0.64 0.13 0.0 0.0 0.0 40314dft:xcrho 35 50 60 9.00E-2 9.60E-2 0.10 9.27E-2 9.61E-2 9.85E-2 1.64E-3 0.0 0.0 0.0 40315dft:tabcd 35 50 60 5.90E-2 6.25E-2 6.60E-2 5.87E-2 6.10E-2 6.53E-2 1.09E-3 0.0 0.0 0.0 40316dft:ebf 35 50 60 3.40E-2 3.52E-2 3.60E-2 3.46E-2 3.67E-2 3.87E-2 6.45E-4 0.0 0.0 0.0 40317dft:excf 35 50 60 4.60E-2 4.72E-2 4.90E-2 4.48E-2 4.72E-2 4.93E-2 8.22E-4 0.0 0.0 0.0 40318dft:diag 6 6 6 0.0 0.0 0.0 8.15E-4 8.17E-4 8.19E-4 1.36E-4 0.0 0.0 0.0 40319dft:vcoul 5 5 5 0.0 0.0 0.0 3.79E-5 3.93E-5 4.08E-5 8.15E-6 0.0 0.0 0.0 40320dft:bld12 5 5 5 0.0 0.0 0.0 6.25E-4 6.26E-4 6.28E-4 1.26E-4 0.0 0.0 0.0 40321dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 2.12E-3 2.12E-3 2.12E-3 4.25E-4 0.0 0.0 0.0 40322dft:fockb 5 5 5 0.63 0.63 0.64 0.64 0.64 0.64 0.13 0.0 0.0 0.0 40323dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 1.60E-3 1.65E-3 1.66E-3 4.06E-5 0.0 0.0 0.0 40324dft:scfen 1 1 1 2.00E-3 3.75E-3 5.00E-3 4.62E-3 4.62E-3 4.62E-3 4.62E-3 0.0 0.0 0.0 40325dft:scf 1 1 1 0.76 0.77 0.77 0.78 0.78 0.78 0.78 0.0 0.0 0.0 40326dft:total 1 1 1 0.78 0.79 0.79 0.80 0.80 0.80 0.80 0.0 0.0 0.0 40327 40328 The average no. of pstat calls per process was 2.81D+02 40329 with a timing overhead of 8.43D-05s 40330 40331 40332 Task times cpu: 0.8s wall: 0.8s 40333 40334 40335 NWChem Input Module 40336 ------------------- 40337 40338 40339 40340 NWChem DFT Module 40341 ----------------- 40342 40343 40344 40345 40346 Summary of "ao basis" -> "ao basis" (cartesian) 40347 ------------------------------------------------------------------------------ 40348 Tag Description Shells Functions and Types 40349 ---------------- ------------------------------ ------ --------------------- 40350 Kr user specified 11 29 5s4p2d 40351 40352 40353 int_init: cando_txs set to always be F 40354 Caching 1-el integrals 40355 40356 General Information 40357 ------------------- 40358 SCF calculation type: DFT 40359 Wavefunction type: closed shell. 40360 No. of atoms : 1 40361 No. of electrons : 36 40362 Alpha electrons : 18 40363 Beta electrons : 18 40364 Charge : 0 40365 Spin multiplicity: 1 40366 Use of symmetry is: off; symmetry adaption is: off 40367 Maximum number of iterations: 30 40368 This is a Direct SCF calculation. 40369 AO basis - number of functions: 29 40370 number of shells: 11 40371 Convergence on energy requested: 1.00D-06 40372 Convergence on density requested: 1.00D-05 40373 Convergence on gradient requested: 5.00D-04 40374 40375 XC Information 40376 -------------- 40377 Slater Exchange Functional 1.000 local 40378 VWN V Correlation Functional 1.000 local 40379 40380 Range-Separation Parameters 40381 --------------------------- 40382 Alpha : 0.43 40383 Beta : 0.57 40384 Gamma : 0.25 40385 Short-Range HF : F 40386 40387 Grid Information 40388 ---------------- 40389 Grid used for XC integration: medium 40390 Radial quadrature: Mura-Knowles 40391 Angular quadrature: Lebedev. 40392 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 40393 --- ---------- --------- --------- --------- 40394 Kr 1.15 112 5.0 590 40395 Grid pruning is: on 40396 Number of quadrature shells: 112 40397 Spatial weights used: Erf1 40398 40399 Convergence Information 40400 ----------------------- 40401 Convergence aids based upon iterative change in 40402 total energy or number of iterations. 40403 Levelshifting, if invoked, occurs when the 40404 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 40405 DIIS, if invoked, will attempt to extrapolate 40406 using up to (NFOCK): 10 stored Fock matrices. 40407 40408 Damping( 0%) Levelshifting(0.5) DIIS 40409 --------------- ------------------- --------------- 40410 dE on: start ASAP start 40411 dE off: 2 iters 30 iters 30 iters 40412 40413 40414 Screening Tolerance Information 40415 ------------------------------- 40416 Density screening/tol_rho: 1.00D-10 40417 AO Gaussian exp screening on grid/accAOfunc: 14 40418 CD Gaussian exp screening on grid/accCDfunc: 20 40419 XC Gaussian exp screening on grid/accXCfunc: 20 40420 Schwarz screening/accCoul: 1.00D-08 40421 40422 ================================== 40423 === Current Density Functional === 40424 ================================== 40425 40426 1.00000000 Hartree-Fock Exchange 40427 1.00000000 M11 (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) 40428 40429 Range-Separation Parameters 40430 --------------------------- 40431 Alpha : 0.43 40432 Beta : 0.57 40433 Gamma : 0.25 40434 Short-Range HF : F 40435 40436 Superposition of Atomic Density Guess 40437 ------------------------------------- 40438 40439 Sum of atomic energies: -2751.43658543 40440 40441 Non-variational initial energy 40442 ------------------------------ 40443 40444 Total energy = -2751.436585 40445 1-e energy = -3827.731820 40446 2-e energy = 1076.295235 40447 HOMO = -0.525439 40448 LUMO = 0.441898 40449 40450 Time after variat. SCF: 87.1 40451 Time prior to 1st pass: 87.1 40452 40453 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 40454 Record size in doubles = 12289 No. of grid_pts per rec = 3070 40455 Max. records in memory = 7 Max. recs in file = 253312716 40456 40457 40458 Memory utilization after 1st SCF pass: 40459 Heap Space remaining (MW): 13.02 13020592 40460 Stack Space remaining (MW): 13.11 13106953 40461 40462 convergence iter energy DeltaE RMS-Dens Diis-err time 40463 ---------------- ----- ----------------- --------- --------- --------- ------ 40464 d= 0,ls=0.0,diis 1 -2752.9413701127 -2.75D+03 1.00D-02 1.29D+00 87.2 40465 d= 0,ls=0.0,diis 2 -2752.9492957226 -7.93D-03 1.05D-03 3.46D-04 87.3 40466 d= 0,ls=0.0,diis 3 -2752.9493166130 -2.09D-05 1.34D-04 4.23D-06 87.4 40467 d= 0,ls=0.0,diis 4 -2752.9493169549 -3.42D-07 2.12D-05 2.11D-07 87.5 40468 d= 0,ls=0.0,diis 5 -2752.9493169781 -2.32D-08 3.63D-06 8.85D-09 87.6 40469 40470 40471 Total DFT energy = -2752.949316978073 40472 One electron energy = -3827.498896667849 40473 Coulomb energy = 1169.615040137624 40474 Exchange-Corr. energy = -95.065460447848 40475 Nuclear repulsion energy = 0.000000000000 40476 40477 Numeric. integr. density = 35.999999987452 40478 40479 Total iterative time = 0.5s 40480 40481 40482 40483 DFT Final Molecular Orbital Analysis 40484 ------------------------------------ 40485 40486 Vector 8 Occ=2.000000D+00 E=-7.588171D+00 40487 MO Center= 2.1D-16, 3.9D-18, -3.6D-16, r^2= 9.8D-02 40488 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40489 ----- ------------ --------------- ----- ------------ --------------- 40490 9 0.784535 1 Kr px 11 -0.714579 1 Kr pz 40491 6 -0.324062 1 Kr px 8 0.295166 1 Kr pz 40492 10 0.244141 1 Kr py 40493 40494 Vector 9 Occ=2.000000D+00 E=-7.588171D+00 40495 MO Center= -3.4D-17, 3.2D-17, 1.3D-16, r^2= 9.8D-02 40496 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40497 ----- ------------ --------------- ----- ------------ --------------- 40498 10 0.767686 1 Kr py 11 0.674728 1 Kr pz 40499 9 0.375666 1 Kr px 7 -0.317102 1 Kr py 40500 8 -0.278705 1 Kr pz 6 -0.155173 1 Kr px 40501 40502 Vector 10 Occ=2.000000D+00 E=-3.453930D+00 40503 MO Center= 5.4D-17, -4.9D-17, -2.3D-17, r^2= 1.1D-01 40504 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40505 ----- ------------ --------------- ----- ------------ --------------- 40506 18 0.988010 1 Kr dxx 23 -0.506197 1 Kr dzz 40507 21 -0.481813 1 Kr dyy 40508 40509 Vector 11 Occ=2.000000D+00 E=-3.453930D+00 40510 MO Center= 7.9D-18, -9.5D-17, 5.1D-17, r^2= 1.1D-01 40511 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40512 ----- ------------ --------------- ----- ------------ --------------- 40513 21 0.847456 1 Kr dyy 23 -0.840455 1 Kr dzz 40514 22 -0.289876 1 Kr dyz 40515 40516 Vector 12 Occ=2.000000D+00 E=-3.453930D+00 40517 MO Center= -3.4D-17, 2.4D-17, 1.1D-16, r^2= 1.1D-01 40518 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40519 ----- ------------ --------------- ----- ------------ --------------- 40520 22 1.622805 1 Kr dyz 20 -0.389664 1 Kr dxz 40521 19 -0.335107 1 Kr dxy 40522 40523 Vector 13 Occ=2.000000D+00 E=-3.453930D+00 40524 MO Center= -1.1D-16, -2.5D-17, 5.8D-17, r^2= 1.1D-01 40525 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40526 ----- ------------ --------------- ----- ------------ --------------- 40527 20 1.664841 1 Kr dxz 22 0.353093 1 Kr dyz 40528 40529 Vector 14 Occ=2.000000D+00 E=-3.453930D+00 40530 MO Center= 3.5D-17, -7.9D-18, 9.5D-18, r^2= 1.1D-01 40531 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40532 ----- ------------ --------------- ----- ------------ --------------- 40533 19 1.678859 1 Kr dxy 22 0.330158 1 Kr dyz 40534 40535 Vector 15 Occ=2.000000D+00 E=-1.031207D+00 40536 MO Center= -1.5D-16, 2.7D-16, -1.5D-16, r^2= 8.4D-01 40537 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40538 ----- ------------ --------------- ----- ------------ --------------- 40539 4 0.650420 1 Kr s 3 0.509875 1 Kr s 40540 5 -0.509091 1 Kr s 2 0.172839 1 Kr s 40541 40542 Vector 16 Occ=2.000000D+00 E=-4.884509D-01 40543 MO Center= 5.7D-16, 1.4D-16, 4.6D-16, r^2= 1.2D+00 40544 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40545 ----- ------------ --------------- ----- ------------ --------------- 40546 12 0.632275 1 Kr px 14 0.558461 1 Kr pz 40547 9 0.296463 1 Kr px 13 -0.270066 1 Kr py 40548 11 0.261853 1 Kr pz 15 0.189780 1 Kr px 40549 17 0.167624 1 Kr pz 40550 40551 Vector 17 Occ=2.000000D+00 E=-4.884509D-01 40552 MO Center= 7.9D-16, 1.3D-16, -4.6D-16, r^2= 1.2D+00 40553 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40554 ----- ------------ --------------- ----- ------------ --------------- 40555 14 -0.642507 1 Kr pz 12 0.603783 1 Kr px 40556 11 -0.301261 1 Kr pz 9 0.283104 1 Kr px 40557 17 -0.192851 1 Kr pz 15 0.181228 1 Kr px 40558 40559 Vector 18 Occ=2.000000D+00 E=-4.884509D-01 40560 MO Center= 3.9D-16, -2.0D-15, 6.7D-16, r^2= 1.2D+00 40561 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40562 ----- ------------ --------------- ----- ------------ --------------- 40563 13 0.839306 1 Kr py 10 0.393536 1 Kr py 40564 16 0.251921 1 Kr py 14 0.244727 1 Kr pz 40565 40566 Vector 19 Occ=0.000000D+00 E= 3.880477D-01 40567 MO Center= 3.2D-16, 6.3D-16, 5.0D-16, r^2= 3.6D+00 40568 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40569 ----- ------------ --------------- ----- ------------ --------------- 40570 17 1.216930 1 Kr pz 14 -1.055682 1 Kr pz 40571 11 -0.348799 1 Kr pz 16 -0.331762 1 Kr py 40572 13 0.287802 1 Kr py 15 -0.166502 1 Kr px 40573 40574 Vector 20 Occ=0.000000D+00 E= 3.880477D-01 40575 MO Center= -1.7D-14, 3.4D-16, -1.5D-15, r^2= 3.6D+00 40576 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40577 ----- ------------ --------------- ----- ------------ --------------- 40578 15 1.261334 1 Kr px 12 -1.094202 1 Kr px 40579 9 -0.361526 1 Kr px 17 0.159415 1 Kr pz 40580 40581 Vector 21 Occ=0.000000D+00 E= 3.880477D-01 40582 MO Center= 2.1D-16, 6.3D-14, 1.7D-14, r^2= 3.6D+00 40583 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40584 ----- ------------ --------------- ----- ------------ --------------- 40585 16 1.227318 1 Kr py 13 -1.064694 1 Kr py 40586 10 -0.351776 1 Kr py 17 0.335225 1 Kr pz 40587 14 -0.290806 1 Kr pz 40588 40589 Vector 22 Occ=0.000000D+00 E= 3.933545D-01 40590 MO Center= 1.7D-14, -6.4D-14, -1.6D-14, r^2= 2.7D+00 40591 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40592 ----- ------------ --------------- ----- ------------ --------------- 40593 5 3.459596 1 Kr s 4 1.919285 1 Kr s 40594 24 -0.668294 1 Kr dxx 27 -0.668294 1 Kr dyy 40595 29 -0.668294 1 Kr dzz 3 -0.281938 1 Kr s 40596 2 0.199136 1 Kr s 40597 40598 Vector 23 Occ=0.000000D+00 E= 6.157532D-01 40599 MO Center= 5.0D-17, 3.0D-16, 2.7D-16, r^2= 1.2D+00 40600 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40601 ----- ------------ --------------- ----- ------------ --------------- 40602 24 0.979992 1 Kr dxx 27 -0.724180 1 Kr dyy 40603 29 -0.255812 1 Kr dzz 18 -0.218958 1 Kr dxx 40604 21 0.161802 1 Kr dyy 40605 40606 Vector 24 Occ=0.000000D+00 E= 6.157532D-01 40607 MO Center= -7.8D-16, 7.5D-16, -2.6D-15, r^2= 1.2D+00 40608 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40609 ----- ------------ --------------- ----- ------------ --------------- 40610 29 0.895714 1 Kr dzz 26 0.732982 1 Kr dxz 40611 27 -0.635402 1 Kr dyy 24 -0.260312 1 Kr dxx 40612 23 -0.200128 1 Kr dzz 20 -0.163769 1 Kr dxz 40613 40614 Vector 25 Occ=0.000000D+00 E= 6.157532D-01 40615 MO Center= -1.3D-16, -1.0D-15, -2.0D-17, r^2= 1.2D+00 40616 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40617 ----- ------------ --------------- ----- ------------ --------------- 40618 28 1.403607 1 Kr dyz 25 -1.052512 1 Kr dxy 40619 22 -0.313606 1 Kr dyz 19 0.235161 1 Kr dxy 40620 40621 Vector 26 Occ=0.000000D+00 E= 6.157532D-01 40622 MO Center= 5.5D-16, 4.8D-17, 2.8D-17, r^2= 1.2D+00 40623 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40624 ----- ------------ --------------- ----- ------------ --------------- 40625 25 1.399821 1 Kr dxy 28 1.049249 1 Kr dyz 40626 19 -0.312760 1 Kr dxy 22 -0.234432 1 Kr dyz 40627 26 -0.206990 1 Kr dxz 40628 40629 Vector 27 Occ=0.000000D+00 E= 6.157532D-01 40630 MO Center= -1.4D-15, -3.4D-16, 5.8D-16, r^2= 1.2D+00 40631 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40632 ----- ------------ --------------- ----- ------------ --------------- 40633 26 1.587682 1 Kr dxz 29 -0.396552 1 Kr dzz 40634 20 -0.354734 1 Kr dxz 27 0.329499 1 Kr dyy 40635 25 0.197955 1 Kr dxy 40636 40637 Vector 28 Occ=0.000000D+00 E= 1.888822D+00 40638 MO Center= 5.7D-17, -6.3D-17, -8.1D-17, r^2= 1.8D+00 40639 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40640 ----- ------------ --------------- ----- ------------ --------------- 40641 5 4.101696 1 Kr s 24 -1.987696 1 Kr dxx 40642 27 -1.987696 1 Kr dyy 29 -1.987696 1 Kr dzz 40643 3 -0.936872 1 Kr s 4 -0.480915 1 Kr s 40644 2 -0.161161 1 Kr s 40645 40646 ----------------------- 40647 Performance information 40648 ----------------------- 40649 40650 Timer overhead = 2.00D-07 seconds/call 40651 40652 Nr. of calls CPU time (s) Wall time (s) GFlops 40653 --------------- ------------------- ------------------------------ ------------------- 40654Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 40655dft: 1-e 5 5 5 0.0 5.00E-4 1.00E-3 2.58E-4 2.59E-4 2.61E-4 5.22E-5 0.0 0.0 0.0 40656dft: gues 1 1 1 5.90E-2 6.17E-2 6.40E-2 6.37E-2 6.38E-2 6.38E-2 6.38E-2 0.0 0.0 0.0 40657dft: xc 5 5 5 0.50 0.50 0.50 0.50 0.50 0.50 1.00E-1 0.0 0.0 0.0 40658dft:xcrho 40 50 55 8.70E-2 9.30E-2 9.90E-2 9.30E-2 9.57E-2 9.80E-2 1.78E-3 0.0 0.0 0.0 40659dft:tabcd 40 50 55 5.80E-2 6.07E-2 6.30E-2 5.99E-2 6.10E-2 6.31E-2 1.15E-3 0.0 0.0 0.0 40660dft:ebf 40 50 55 3.40E-2 3.80E-2 4.30E-2 3.47E-2 3.68E-2 3.92E-2 7.12E-4 0.0 0.0 0.0 40661dft:excf 40 50 55 4.40E-2 4.75E-2 5.30E-2 4.44E-2 4.70E-2 4.98E-2 9.05E-4 0.0 0.0 0.0 40662dft:diag 6 6 6 0.0 2.50E-4 1.00E-3 8.20E-4 8.21E-4 8.22E-4 1.37E-4 0.0 0.0 0.0 40663dft:vcoul 5 5 5 0.0 0.0 0.0 3.89E-5 3.99E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 40664dft:bld12 5 5 5 9.99E-4 1.00E-3 1.00E-3 6.34E-4 6.35E-4 6.38E-4 1.28E-4 0.0 0.0 0.0 40665dft:diis 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.10E-3 2.10E-3 2.11E-3 4.21E-4 0.0 0.0 0.0 40666dft:fockb 5 5 5 0.50 0.50 0.50 0.50 0.50 0.50 1.00E-1 0.0 0.0 0.0 40667dft:dgemm 41 41 41 3.00E-3 3.00E-3 3.00E-3 1.61E-3 1.66E-3 1.68E-3 4.09E-5 0.0 0.0 0.0 40668dft:scfen 1 1 1 3.00E-3 3.75E-3 5.00E-3 4.45E-3 4.45E-3 4.45E-3 4.45E-3 0.0 0.0 0.0 40669dft:scf 1 1 1 0.57 0.57 0.57 0.58 0.58 0.58 0.58 0.0 0.0 0.0 40670dft:total 1 1 1 0.58 0.58 0.59 0.59 0.59 0.59 0.59 0.0 0.0 0.0 40671 40672 The average no. of pstat calls per process was 2.81D+02 40673 with a timing overhead of 5.62D-05s 40674 40675 40676 Task times cpu: 0.6s wall: 0.6s 40677 40678 40679 NWChem Input Module 40680 ------------------- 40681 40682 40683 40684 NWChem DFT Module 40685 ----------------- 40686 40687 40688 40689 40690 Summary of "ao basis" -> "ao basis" (cartesian) 40691 ------------------------------------------------------------------------------ 40692 Tag Description Shells Functions and Types 40693 ---------------- ------------------------------ ------ --------------------- 40694 Kr user specified 11 29 5s4p2d 40695 40696 40697 Caching 1-el integrals 40698 40699 General Information 40700 ------------------- 40701 SCF calculation type: DFT 40702 Wavefunction type: closed shell. 40703 No. of atoms : 1 40704 No. of electrons : 36 40705 Alpha electrons : 18 40706 Beta electrons : 18 40707 Charge : 0 40708 Spin multiplicity: 1 40709 Use of symmetry is: off; symmetry adaption is: off 40710 Maximum number of iterations: 30 40711 AO basis - number of functions: 29 40712 number of shells: 11 40713 Convergence on energy requested: 1.00D-06 40714 Convergence on density requested: 1.00D-05 40715 Convergence on gradient requested: 5.00D-04 40716 40717 XC Information 40718 -------------- 40719 Slater Exchange Functional 1.000 local 40720 VWN V Correlation Functional 1.000 local 40721 40722 Grid Information 40723 ---------------- 40724 Grid used for XC integration: medium 40725 Radial quadrature: Mura-Knowles 40726 Angular quadrature: Lebedev. 40727 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 40728 --- ---------- --------- --------- --------- 40729 Kr 1.15 112 5.0 590 40730 Grid pruning is: on 40731 Number of quadrature shells: 112 40732 Spatial weights used: Erf1 40733 40734 Convergence Information 40735 ----------------------- 40736 Convergence aids based upon iterative change in 40737 total energy or number of iterations. 40738 Levelshifting, if invoked, occurs when the 40739 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 40740 DIIS, if invoked, will attempt to extrapolate 40741 using up to (NFOCK): 10 stored Fock matrices. 40742 40743 Damping( 0%) Levelshifting(0.5) DIIS 40744 --------------- ------------------- --------------- 40745 dE on: start ASAP start 40746 dE off: 2 iters 30 iters 30 iters 40747 40748 40749 Screening Tolerance Information 40750 ------------------------------- 40751 Density screening/tol_rho: 1.00D-10 40752 AO Gaussian exp screening on grid/accAOfunc: 14 40753 CD Gaussian exp screening on grid/accCDfunc: 20 40754 XC Gaussian exp screening on grid/accXCfunc: 20 40755 Schwarz screening/accCoul: 1.00D-08 40756 40757 ================================== 40758 === Current Density Functional === 40759 ================================== 40760 40761 1.00000000 S12g (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) 40762 GRIMME D3 Correction type 40763 1.00000000 C6 coefficient 40764 0.84432515 C8 coefficient 40765 1.17755954 Cr,6 coefficient 40766 1.00000000 Cr,8 coefficient 40767 14.00000000 Alpha damping parameter 40768 40769 Superposition of Atomic Density Guess 40770 ------------------------------------- 40771 40772 Sum of atomic energies: -2751.43658543 40773 40774 Non-variational initial energy 40775 ------------------------------ 40776 40777 Total energy = -2751.436585 40778 1-e energy = -3827.731820 40779 2-e energy = 1076.295235 40780 HOMO = -0.525439 40781 LUMO = 0.441898 40782 40783 Time after variat. SCF: 87.8 40784 Time prior to 1st pass: 87.8 40785 40786 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 40787 Record size in doubles = 12289 No. of grid_pts per rec = 3070 40788 Max. records in memory = 7 Max. recs in file = 253312716 40789 40790 40791 Memory utilization after 1st SCF pass: 40792 Heap Space remaining (MW): 13.02 13016800 40793 Stack Space remaining (MW): 13.11 13106953 40794 40795 convergence iter energy DeltaE RMS-Dens Diis-err time 40796 ---------------- ----- ----------------- --------- --------- --------- ------ 40797 d= 0,ls=0.0,diis 1 -2753.4825434574 -2.75D+03 7.78D-03 4.08D-01 87.9 40798 d= 0,ls=0.0,diis 2 -2753.4852472592 -2.70D-03 2.35D-03 6.50D-04 88.0 40799 d= 0,ls=0.0,diis 3 -2753.4853028128 -5.56D-05 9.82D-04 3.56D-04 88.1 40800 d= 0,ls=0.0,diis 4 -2753.4853606863 -5.79D-05 3.62D-05 2.12D-06 88.3 40801 d= 0,ls=0.0,diis 5 -2753.4853608060 -1.20D-07 2.62D-07 3.35D-11 88.4 40802 40803 40804 Total DFT energy = -2753.485360805951 40805 One electron energy = -3827.874462716639 40806 Coulomb energy = 1170.021428110052 40807 Exchange-Corr. energy = -95.632326199363 40808 Nuclear repulsion energy = 0.000000000000 40809 40810 Numeric. integr. density = 35.999999987172 40811 40812 Total iterative time = 0.6s 40813 40814 40815 40816 DFT Final Molecular Orbital Analysis 40817 ------------------------------------ 40818 40819 Vector 8 Occ=2.000000D+00 E=-7.183324D+00 40820 MO Center= 8.5D-17, -1.1D-16, -6.9D-17, r^2= 9.7D-02 40821 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40822 ----- ------------ --------------- ----- ------------ --------------- 40823 11 1.020171 1 Kr pz 8 -0.420591 1 Kr pz 40824 9 0.387577 1 Kr px 6 -0.159788 1 Kr px 40825 40826 Vector 9 Occ=2.000000D+00 E=-7.183324D+00 40827 MO Center= -8.4D-18, 1.8D-16, 1.7D-16, r^2= 9.7D-02 40828 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40829 ----- ------------ --------------- ----- ------------ --------------- 40830 9 1.006619 1 Kr px 6 -0.415005 1 Kr px 40831 11 -0.384884 1 Kr pz 10 0.172500 1 Kr py 40832 8 0.158678 1 Kr pz 40833 40834 Vector 10 Occ=2.000000D+00 E=-3.124865D+00 40835 MO Center= -3.7D-17, 3.6D-17, 3.1D-17, r^2= 1.1D-01 40836 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40837 ----- ------------ --------------- ----- ------------ --------------- 40838 19 0.934447 1 Kr dxy 23 0.821509 1 Kr dzz 40839 18 -0.446977 1 Kr dxx 21 -0.374532 1 Kr dyy 40840 22 0.212800 1 Kr dyz 40841 40842 Vector 11 Occ=2.000000D+00 E=-3.124865D+00 40843 MO Center= -1.2D-16, -1.1D-16, 5.7D-17, r^2= 1.1D-01 40844 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40845 ----- ------------ --------------- ----- ------------ --------------- 40846 19 1.152948 1 Kr dxy 20 -1.080661 1 Kr dxz 40847 23 -0.388194 1 Kr dzz 18 0.228409 1 Kr dxx 40848 21 0.159785 1 Kr dyy 40849 40850 Vector 12 Occ=2.000000D+00 E=-3.124865D+00 40851 MO Center= 8.3D-17, -5.6D-17, -9.8D-17, r^2= 1.1D-01 40852 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40853 ----- ------------ --------------- ----- ------------ --------------- 40854 20 1.260133 1 Kr dxz 19 0.859639 1 Kr dxy 40855 23 -0.368902 1 Kr dzz 22 -0.363159 1 Kr dyz 40856 21 0.340594 1 Kr dyy 40857 40858 Vector 13 Occ=2.000000D+00 E=-3.124865D+00 40859 MO Center= -6.4D-18, -1.1D-16, 1.7D-16, r^2= 1.1D-01 40860 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40861 ----- ------------ --------------- ----- ------------ --------------- 40862 22 1.652421 1 Kr dyz 20 0.284649 1 Kr dxz 40863 21 0.218703 1 Kr dyy 23 -0.156889 1 Kr dzz 40864 40865 Vector 14 Occ=2.000000D+00 E=-3.124865D+00 40866 MO Center= -1.4D-16, 1.3D-16, -2.7D-17, r^2= 1.1D-01 40867 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40868 ----- ------------ --------------- ----- ------------ --------------- 40869 18 0.855344 1 Kr dxx 21 -0.811514 1 Kr dyy 40870 20 0.334018 1 Kr dxz 22 0.215044 1 Kr dyz 40871 19 0.150317 1 Kr dxy 40872 40873 Vector 15 Occ=2.000000D+00 E=-8.167978D-01 40874 MO Center= 7.1D-17, -9.7D-17, -1.3D-16, r^2= 8.2D-01 40875 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40876 ----- ------------ --------------- ----- ------------ --------------- 40877 4 0.678754 1 Kr s 3 0.467552 1 Kr s 40878 5 -0.427274 1 Kr s 2 0.173618 1 Kr s 40879 40880 Vector 16 Occ=2.000000D+00 E=-3.431867D-01 40881 MO Center= -2.2D-15, -1.6D-16, -1.2D-15, r^2= 1.2D+00 40882 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40883 ----- ------------ --------------- ----- ------------ --------------- 40884 14 0.745611 1 Kr pz 13 -0.420867 1 Kr py 40885 11 0.346578 1 Kr pz 17 0.226937 1 Kr pz 40886 12 0.216782 1 Kr px 10 -0.195630 1 Kr py 40887 40888 Vector 17 Occ=2.000000D+00 E=-3.431867D-01 40889 MO Center= 7.9D-16, -1.3D-16, 1.2D-16, r^2= 1.2D+00 40890 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40891 ----- ------------ --------------- ----- ------------ --------------- 40892 13 0.705157 1 Kr py 14 0.470243 1 Kr pz 40893 10 0.327774 1 Kr py 12 -0.248364 1 Kr px 40894 11 0.218581 1 Kr pz 16 0.214624 1 Kr py 40895 40896 Vector 18 Occ=2.000000D+00 E=-3.431867D-01 40897 MO Center= -2.7D-15, 1.5D-16, 3.9D-15, r^2= 1.2D+00 40898 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40899 ----- ------------ --------------- ----- ------------ --------------- 40900 12 0.819378 1 Kr px 9 0.380867 1 Kr px 40901 13 0.325090 1 Kr py 15 0.249389 1 Kr px 40902 10 0.151110 1 Kr py 40903 40904 Vector 19 Occ=0.000000D+00 E= 2.644332D-01 40905 MO Center= -5.8D-15, 6.2D-16, 6.2D-14, r^2= 3.6D+00 40906 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40907 ----- ------------ --------------- ----- ------------ --------------- 40908 17 1.264650 1 Kr pz 14 -1.099649 1 Kr pz 40909 11 -0.360640 1 Kr pz 40910 40911 Vector 20 Occ=0.000000D+00 E= 2.644332D-01 40912 MO Center= 3.9D-15, 1.2D-13, -7.9D-17, r^2= 3.6D+00 40913 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40914 ----- ------------ --------------- ----- ------------ --------------- 40915 16 1.271007 1 Kr py 13 -1.105177 1 Kr py 40916 10 -0.362452 1 Kr py 40917 40918 Vector 21 Occ=0.000000D+00 E= 2.644332D-01 40919 MO Center= -2.0D-15, -5.4D-20, -6.2D-16, r^2= 3.6D+00 40920 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40921 ----- ------------ --------------- ----- ------------ --------------- 40922 15 1.264090 1 Kr px 12 -1.099162 1 Kr px 40923 9 -0.360480 1 Kr px 40924 40925 Vector 22 Occ=0.000000D+00 E= 2.718271D-01 40926 MO Center= 4.9D-15, -1.2D-13, -6.0D-14, r^2= 2.8D+00 40927 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40928 ----- ------------ --------------- ----- ------------ --------------- 40929 5 3.535506 1 Kr s 4 1.902437 1 Kr s 40930 24 -0.701878 1 Kr dxx 27 -0.701878 1 Kr dyy 40931 29 -0.701878 1 Kr dzz 3 -0.312580 1 Kr s 40932 2 0.192924 1 Kr s 40933 40934 Vector 23 Occ=0.000000D+00 E= 4.524127D-01 40935 MO Center= 5.6D-16, 1.6D-15, 3.8D-16, r^2= 1.2D+00 40936 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40937 ----- ------------ --------------- ----- ------------ --------------- 40938 29 0.909397 1 Kr dzz 27 -0.686441 1 Kr dyy 40939 28 0.539865 1 Kr dyz 25 -0.281592 1 Kr dxy 40940 24 -0.222956 1 Kr dxx 26 -0.222465 1 Kr dxz 40941 23 -0.202100 1 Kr dzz 21 0.152551 1 Kr dyy 40942 40943 Vector 24 Occ=0.000000D+00 E= 4.524127D-01 40944 MO Center= 1.7D-15, -1.2D-15, 1.5D-16, r^2= 1.2D+00 40945 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40946 ----- ------------ --------------- ----- ------------ --------------- 40947 24 0.866201 1 Kr dxx 25 0.720363 1 Kr dxy 40948 27 -0.710703 1 Kr dyy 18 -0.192500 1 Kr dxx 40949 19 -0.160090 1 Kr dxy 21 0.157943 1 Kr dyy 40950 29 -0.155498 1 Kr dzz 40951 40952 Vector 25 Occ=0.000000D+00 E= 4.524127D-01 40953 MO Center= -3.2D-18, -5.0D-16, 7.6D-16, r^2= 1.2D+00 40954 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40955 ----- ------------ --------------- ----- ------------ --------------- 40956 28 1.284865 1 Kr dyz 26 -1.054966 1 Kr dxz 40957 29 -0.329334 1 Kr dzz 22 -0.285542 1 Kr dyz 40958 20 0.234450 1 Kr dxz 24 0.181210 1 Kr dxx 40959 25 0.160502 1 Kr dxy 40960 40961 Vector 26 Occ=0.000000D+00 E= 4.524127D-01 40962 MO Center= 1.5D-17, -9.7D-16, -3.8D-15, r^2= 1.2D+00 40963 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40964 ----- ------------ --------------- ----- ------------ --------------- 40965 26 1.207207 1 Kr dxz 28 0.945252 1 Kr dyz 40966 25 0.786373 1 Kr dxy 20 -0.268283 1 Kr dxz 40967 24 -0.213238 1 Kr dxx 22 -0.210068 1 Kr dyz 40968 19 -0.174759 1 Kr dxy 27 0.157670 1 Kr dyy 40969 40970 Vector 27 Occ=0.000000D+00 E= 4.524127D-01 40971 MO Center= 9.8D-16, 7.8D-16, -7.8D-16, r^2= 1.2D+00 40972 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40973 ----- ------------ --------------- ----- ------------ --------------- 40974 25 1.368834 1 Kr dxy 26 -0.690095 1 Kr dxz 40975 28 -0.512154 1 Kr dyz 24 -0.400459 1 Kr dxx 40976 19 -0.304203 1 Kr dxy 29 0.275604 1 Kr dzz 40977 20 0.153363 1 Kr dxz 40978 40979 Vector 28 Occ=0.000000D+00 E= 1.737770D+00 40980 MO Center= 1.0D-16, -1.8D-16, -3.1D-16, r^2= 1.7D+00 40981 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40982 ----- ------------ --------------- ----- ------------ --------------- 40983 5 4.042671 1 Kr s 24 -1.973824 1 Kr dxx 40984 27 -1.973824 1 Kr dyy 29 -1.973824 1 Kr dzz 40985 3 -0.947603 1 Kr s 4 -0.515224 1 Kr s 40986 2 -0.160420 1 Kr s 40987 40988 ----------------------- 40989 Performance information 40990 ----------------------- 40991 40992 Timer overhead = 2.00D-07 seconds/call 40993 40994 Nr. of calls CPU time (s) Wall time (s) GFlops 40995 --------------- ------------------- ------------------------------ ------------------- 40996Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 40997dft: 1-e 5 5 5 0.0 0.0 0.0 2.44E-4 2.47E-4 2.49E-4 4.99E-5 0.0 0.0 0.0 40998dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 40999dft: xc 5 5 5 0.55 0.55 0.56 0.56 0.56 0.56 0.11 0.0 0.0 0.0 41000dft:xcrho 40 50 60 3.50E-2 3.75E-2 3.90E-2 3.93E-2 4.11E-2 4.27E-2 7.12E-4 0.0 0.0 0.0 41001dft:tabcd 40 50 60 5.50E-2 5.75E-2 5.90E-2 5.58E-2 5.87E-2 6.22E-2 1.04E-3 0.0 0.0 0.0 41002dft:ebf 40 50 60 3.30E-2 3.75E-2 4.00E-2 3.44E-2 3.65E-2 3.85E-2 6.41E-4 0.0 0.0 0.0 41003dft:excf 40 50 60 2.90E-2 2.92E-2 3.00E-2 2.64E-2 2.75E-2 2.87E-2 4.78E-4 0.0 0.0 0.0 41004dft:diag 6 6 6 2.00E-3 2.75E-3 3.00E-3 8.38E-4 8.40E-4 8.42E-4 1.40E-4 0.0 0.0 0.0 41005dft:vcoul 5 5 5 0.0 0.0 0.0 3.89E-5 4.01E-5 4.20E-5 8.39E-6 0.0 0.0 0.0 41006dft:bld12 5 5 5 0.0 0.0 0.0 6.30E-4 6.32E-4 6.35E-4 1.27E-4 0.0 0.0 0.0 41007dft:diis 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.11E-3 2.11E-3 2.12E-3 4.23E-4 0.0 0.0 0.0 41008dft:fockb 5 5 5 0.55 0.55 0.56 0.56 0.56 0.56 0.11 0.0 0.0 0.0 41009dft:dgemm 41 41 41 0.0 0.0 0.0 1.59E-3 1.64E-3 1.65E-3 4.03E-5 0.0 0.0 0.0 41010dft:scfen 1 1 1 1.00E-3 3.25E-3 5.00E-3 4.72E-3 4.72E-3 4.72E-3 4.72E-3 0.0 0.0 0.0 41011dft:scf 1 1 1 0.69 0.69 0.70 0.70 0.70 0.70 0.70 0.0 0.0 0.0 41012dft:total 1 1 1 0.71 0.71 0.72 0.73 0.73 0.73 0.73 0.0 0.0 0.0 41013 41014 The average no. of pstat calls per process was 2.81D+02 41015 with a timing overhead of 5.62D-05s 41016 41017 41018 Task times cpu: 0.7s wall: 0.7s 41019 41020 41021 NWChem Input Module 41022 ------------------- 41023 41024 41025 41026 NWChem DFT Module 41027 ----------------- 41028 41029 41030 41031 41032 Summary of "ao basis" -> "ao basis" (cartesian) 41033 ------------------------------------------------------------------------------ 41034 Tag Description Shells Functions and Types 41035 ---------------- ------------------------------ ------ --------------------- 41036 Kr user specified 11 29 5s4p2d 41037 41038 41039 Caching 1-el integrals 41040 41041 General Information 41042 ------------------- 41043 SCF calculation type: DFT 41044 Wavefunction type: closed shell. 41045 No. of atoms : 1 41046 No. of electrons : 36 41047 Alpha electrons : 18 41048 Beta electrons : 18 41049 Charge : 0 41050 Spin multiplicity: 1 41051 Use of symmetry is: off; symmetry adaption is: off 41052 Maximum number of iterations: 30 41053 AO basis - number of functions: 29 41054 number of shells: 11 41055 Convergence on energy requested: 1.00D-06 41056 Convergence on density requested: 1.00D-05 41057 Convergence on gradient requested: 5.00D-04 41058 41059 XC Information 41060 -------------- 41061 Slater Exchange Functional 1.000 local 41062 VWN V Correlation Functional 1.000 local 41063 41064 Grid Information 41065 ---------------- 41066 Grid used for XC integration: medium 41067 Radial quadrature: Mura-Knowles 41068 Angular quadrature: Lebedev. 41069 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 41070 --- ---------- --------- --------- --------- 41071 Kr 1.15 112 5.0 590 41072 Grid pruning is: on 41073 Number of quadrature shells: 112 41074 Spatial weights used: Erf1 41075 41076 Convergence Information 41077 ----------------------- 41078 Convergence aids based upon iterative change in 41079 total energy or number of iterations. 41080 Levelshifting, if invoked, occurs when the 41081 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 41082 DIIS, if invoked, will attempt to extrapolate 41083 using up to (NFOCK): 10 stored Fock matrices. 41084 41085 Damping( 0%) Levelshifting(0.5) DIIS 41086 --------------- ------------------- --------------- 41087 dE on: start ASAP start 41088 dE off: 2 iters 30 iters 30 iters 41089 41090 41091 Screening Tolerance Information 41092 ------------------------------- 41093 Density screening/tol_rho: 1.00D-10 41094 AO Gaussian exp screening on grid/accAOfunc: 14 41095 CD Gaussian exp screening on grid/accCDfunc: 20 41096 XC Gaussian exp screening on grid/accXCfunc: 20 41097 Schwarz screening/accCoul: 1.00D-08 41098 41099 ================================== 41100 === Current Density Functional === 41101 ================================== 41102 41103 0.25000000 Hartree-Fock Exchange 41104 1.00000000 S12h (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) 41105 GRIMME D3 Correction type 41106 1.00000000 C6 coefficient 41107 0.37705816 C8 coefficient 41108 1.07735222 Cr,6 coefficient 41109 1.00000000 Cr,8 coefficient 41110 14.00000000 Alpha damping parameter 41111 41112 Superposition of Atomic Density Guess 41113 ------------------------------------- 41114 41115 Sum of atomic energies: -2751.43658543 41116 41117 Non-variational initial energy 41118 ------------------------------ 41119 41120 Total energy = -2751.436585 41121 1-e energy = -3827.731820 41122 2-e energy = 1076.295235 41123 HOMO = -0.525439 41124 LUMO = 0.441898 41125 41126 Time after variat. SCF: 88.5 41127 Time prior to 1st pass: 88.5 41128 41129 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 41130 Record size in doubles = 12289 No. of grid_pts per rec = 3070 41131 Max. records in memory = 7 Max. recs in file = 253312716 41132 41133 41134 Memory utilization after 1st SCF pass: 41135 Heap Space remaining (MW): 13.02 13016800 41136 Stack Space remaining (MW): 13.11 13106953 41137 41138 convergence iter energy DeltaE RMS-Dens Diis-err time 41139 ---------------- ----- ----------------- --------- --------- --------- ------ 41140 d= 0,ls=0.0,diis 1 -2753.1904249443 -2.75D+03 5.16D-03 1.70D-01 88.7 41141 d= 0,ls=0.0,diis 2 -2753.1922399010 -1.81D-03 1.03D-03 1.92D-04 88.8 41142 d= 0,ls=0.0,diis 3 -2753.1922642479 -2.43D-05 3.56D-04 4.71D-05 88.9 41143 d= 0,ls=0.0,diis 4 -2753.1922710658 -6.82D-06 3.73D-05 9.43D-07 89.0 41144 d= 0,ls=0.0,diis 5 -2753.1922711604 -9.46D-08 1.23D-06 9.11D-10 89.2 41145 41146 41147 Total DFT energy = -2753.192271160353 41148 One electron energy = -3827.822168694755 41149 Coulomb energy = 1169.971335059172 41150 Exchange-Corr. energy = -95.341437524771 41151 Nuclear repulsion energy = 0.000000000000 41152 41153 Numeric. integr. density = 35.999999987118 41154 41155 Total iterative time = 0.6s 41156 41157 41158 41159 DFT Final Molecular Orbital Analysis 41160 ------------------------------------ 41161 41162 Vector 8 Occ=2.000000D+00 E=-7.482321D+00 41163 MO Center= 5.4D-17, -8.6D-17, 5.8D-17, r^2= 9.7D-02 41164 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41165 ----- ------------ --------------- ----- ------------ --------------- 41166 9 0.924061 1 Kr px 10 -0.527841 1 Kr py 41167 6 -0.381178 1 Kr px 11 -0.243327 1 Kr pz 41168 7 0.217736 1 Kr py 41169 41170 Vector 9 Occ=2.000000D+00 E=-7.482321D+00 41171 MO Center= -7.1D-17, -8.6D-17, -5.8D-17, r^2= 9.7D-02 41172 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41173 ----- ------------ --------------- ----- ------------ --------------- 41174 10 0.770544 1 Kr py 9 0.576008 1 Kr px 41175 11 0.515937 1 Kr pz 7 -0.317852 1 Kr py 41176 6 -0.237605 1 Kr px 8 -0.212826 1 Kr pz 41177 41178 Vector 10 Occ=2.000000D+00 E=-3.302591D+00 41179 MO Center= 9.6D-17, -4.1D-17, -3.6D-17, r^2= 1.1D-01 41180 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41181 ----- ------------ --------------- ----- ------------ --------------- 41182 20 1.607530 1 Kr dxz 19 0.488939 1 Kr dxy 41183 22 -0.185312 1 Kr dyz 21 -0.180020 1 Kr dyy 41184 41185 Vector 11 Occ=2.000000D+00 E=-3.302591D+00 41186 MO Center= -4.5D-17, 1.4D-16, -1.5D-17, r^2= 1.1D-01 41187 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41188 ----- ------------ --------------- ----- ------------ --------------- 41189 19 1.537724 1 Kr dxy 20 -0.551872 1 Kr dxz 41190 22 -0.530216 1 Kr dyz 41191 41192 Vector 12 Occ=2.000000D+00 E=-3.302591D+00 41193 MO Center= -4.7D-17, 1.7D-16, -1.1D-16, r^2= 1.1D-01 41194 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41195 ----- ------------ --------------- ----- ------------ --------------- 41196 22 1.593412 1 Kr dyz 19 0.522013 1 Kr dxy 41197 18 0.218357 1 Kr dxx 21 -0.160247 1 Kr dyy 41198 41199 Vector 13 Occ=2.000000D+00 E=-3.302591D+00 41200 MO Center= 9.3D-17, -1.8D-17, -1.9D-17, r^2= 1.1D-01 41201 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41202 ----- ------------ --------------- ----- ------------ --------------- 41203 18 0.968306 1 Kr dxx 23 -0.505475 1 Kr dzz 41204 21 -0.462831 1 Kr dyy 22 -0.330456 1 Kr dyz 41205 19 -0.198962 1 Kr dxy 41206 41207 Vector 14 Occ=2.000000D+00 E=-3.302591D+00 41208 MO Center= -3.1D-17, 9.1D-18, 2.0D-16, r^2= 1.1D-01 41209 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41210 ----- ------------ --------------- ----- ------------ --------------- 41211 21 0.843297 1 Kr dyy 23 -0.841843 1 Kr dzz 41212 20 0.273144 1 Kr dxz 19 0.222083 1 Kr dxy 41213 41214 Vector 15 Occ=2.000000D+00 E=-9.102972D-01 41215 MO Center= 5.7D-16, 5.5D-16, 5.3D-16, r^2= 8.3D-01 41216 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41217 ----- ------------ --------------- ----- ------------ --------------- 41218 4 0.668898 1 Kr s 3 0.472798 1 Kr s 41219 5 -0.438126 1 Kr s 2 0.171219 1 Kr s 41220 41221 Vector 16 Occ=2.000000D+00 E=-3.959969D-01 41222 MO Center= -2.5D-15, 4.1D-17, 1.5D-16, r^2= 1.2D+00 41223 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41224 ----- ------------ --------------- ----- ------------ --------------- 41225 14 0.809303 1 Kr pz 11 0.375881 1 Kr pz 41226 13 -0.345077 1 Kr py 17 0.246972 1 Kr pz 41227 10 -0.160271 1 Kr py 41228 41229 Vector 17 Occ=2.000000D+00 E=-3.959969D-01 41230 MO Center= 8.5D-16, -3.2D-15, 1.6D-15, r^2= 1.2D+00 41231 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41232 ----- ------------ --------------- ----- ------------ --------------- 41233 12 0.800046 1 Kr px 9 0.371582 1 Kr px 41234 13 -0.312221 1 Kr py 15 0.244147 1 Kr px 41235 14 -0.204065 1 Kr pz 41236 41237 Vector 18 Occ=2.000000D+00 E=-3.959969D-01 41238 MO Center= 3.6D-16, 2.8D-16, 6.0D-17, r^2= 1.2D+00 41239 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41240 ----- ------------ --------------- ----- ------------ --------------- 41241 13 0.750092 1 Kr py 12 0.366026 1 Kr px 41242 10 0.348381 1 Kr py 14 0.287375 1 Kr pz 41243 16 0.228903 1 Kr py 9 0.170001 1 Kr px 41244 41245 Vector 19 Occ=0.000000D+00 E= 3.037168D-01 41246 MO Center= 1.1D-14, -6.3D-15, 1.0D-13, r^2= 3.6D+00 41247 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41248 ----- ------------ --------------- ----- ------------ --------------- 41249 17 1.260688 1 Kr pz 14 -1.096691 1 Kr pz 41250 11 -0.359419 1 Kr pz 41251 41252 Vector 20 Occ=0.000000D+00 E= 3.037168D-01 41253 MO Center= 1.9D-15, -6.1D-15, -4.4D-16, r^2= 3.6D+00 41254 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41255 ----- ------------ --------------- ----- ------------ --------------- 41256 16 1.189584 1 Kr py 13 -1.034837 1 Kr py 41257 15 -0.431312 1 Kr px 12 0.375205 1 Kr px 41258 10 -0.339147 1 Kr py 41259 41260 Vector 21 Occ=0.000000D+00 E= 3.037168D-01 41261 MO Center= -1.7D-14, -6.5D-15, 1.8D-15, r^2= 3.6D+00 41262 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41263 ----- ------------ --------------- ----- ------------ --------------- 41264 15 1.187313 1 Kr px 12 -1.032861 1 Kr px 41265 16 0.441925 1 Kr py 13 -0.384437 1 Kr py 41266 9 -0.338500 1 Kr px 41267 41268 Vector 22 Occ=0.000000D+00 E= 3.088534D-01 41269 MO Center= 3.3D-15, 1.8D-14, -1.0D-13, r^2= 2.8D+00 41270 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41271 ----- ------------ --------------- ----- ------------ --------------- 41272 5 3.556518 1 Kr s 4 1.901804 1 Kr s 41273 24 -0.713162 1 Kr dxx 27 -0.713162 1 Kr dyy 41274 29 -0.713162 1 Kr dzz 3 -0.314230 1 Kr s 41275 2 0.192067 1 Kr s 41276 41277 Vector 23 Occ=0.000000D+00 E= 5.094807D-01 41278 MO Center= 2.4D-15, 3.5D-15, -2.5D-15, r^2= 1.2D+00 41279 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41280 ----- ------------ --------------- ----- ------------ --------------- 41281 25 1.306132 1 Kr dxy 26 -1.089871 1 Kr dxz 41282 28 -0.395254 1 Kr dyz 19 -0.289817 1 Kr dxy 41283 20 0.241831 1 Kr dxz 41284 41285 Vector 24 Occ=0.000000D+00 E= 5.094807D-01 41286 MO Center= -5.8D-16, -9.1D-16, -3.7D-16, r^2= 1.2D+00 41287 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41288 ----- ------------ --------------- ----- ------------ --------------- 41289 28 1.211199 1 Kr dyz 25 1.007524 1 Kr dxy 41290 26 0.790578 1 Kr dxz 22 -0.268752 1 Kr dyz 41291 19 -0.223559 1 Kr dxy 20 -0.175421 1 Kr dxz 41292 41293 Vector 25 Occ=0.000000D+00 E= 5.094807D-01 41294 MO Center= 1.1D-16, -7.6D-17, -1.2D-16, r^2= 1.2D+00 41295 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41296 ----- ------------ --------------- ----- ------------ --------------- 41297 28 -1.055856 1 Kr dyz 26 1.030334 1 Kr dxz 41298 24 -0.481213 1 Kr dxx 29 0.394739 1 Kr dzz 41299 25 0.387274 1 Kr dxy 22 0.234283 1 Kr dyz 41300 20 -0.228620 1 Kr dxz 41301 41302 Vector 26 Occ=0.000000D+00 E= 5.094807D-01 41303 MO Center= 3.8D-16, 4.9D-17, -2.0D-16, r^2= 1.2D+00 41304 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41305 ----- ------------ --------------- ----- ------------ --------------- 41306 27 0.901704 1 Kr dyy 24 -0.750121 1 Kr dxx 41307 25 -0.373849 1 Kr dxy 28 0.351745 1 Kr dyz 41308 26 -0.234913 1 Kr dxz 21 -0.200079 1 Kr dyy 41309 18 0.166444 1 Kr dxx 29 -0.151583 1 Kr dzz 41310 41311 Vector 27 Occ=0.000000D+00 E= 5.094807D-01 41312 MO Center= -2.8D-16, -3.3D-16, 1.2D-16, r^2= 1.2D+00 41313 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41314 ----- ------------ --------------- ----- ------------ --------------- 41315 29 0.925528 1 Kr dzz 28 0.504324 1 Kr dyz 41316 24 -0.469036 1 Kr dxx 27 -0.456492 1 Kr dyy 41317 26 -0.431883 1 Kr dxz 25 -0.324500 1 Kr dxy 41318 23 -0.205365 1 Kr dzz 41319 41320 Vector 28 Occ=0.000000D+00 E= 1.818197D+00 41321 MO Center= -3.1D-17, 1.0D-16, -8.4D-17, r^2= 1.7D+00 41322 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41323 ----- ------------ --------------- ----- ------------ --------------- 41324 5 4.023606 1 Kr s 24 -1.970115 1 Kr dxx 41325 27 -1.970115 1 Kr dyy 29 -1.970115 1 Kr dzz 41326 3 -0.943429 1 Kr s 4 -0.526835 1 Kr s 41327 2 -0.161218 1 Kr s 41328 41329 ----------------------- 41330 Performance information 41331 ----------------------- 41332 41333 Timer overhead = 3.00D-07 seconds/call 41334 41335 Nr. of calls CPU time (s) Wall time (s) GFlops 41336 --------------- ------------------- ------------------------------ ------------------- 41337Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 41338dft: 1-e 5 5 5 0.0 0.0 0.0 2.44E-4 2.46E-4 2.48E-4 4.96E-5 0.0 0.0 0.0 41339dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 41340dft: xc 5 5 5 0.63 0.63 0.64 0.64 0.64 0.64 0.13 0.0 0.0 0.0 41341dft:xcrho 40 50 55 3.60E-2 3.90E-2 4.20E-2 3.91E-2 4.09E-2 4.28E-2 7.78E-4 0.0 0.0 0.0 41342dft:tabcd 40 50 55 5.30E-2 5.65E-2 6.20E-2 5.55E-2 5.84E-2 6.12E-2 1.11E-3 0.0 0.0 0.0 41343dft:ebf 40 50 55 3.50E-2 3.87E-2 4.20E-2 3.51E-2 3.66E-2 3.84E-2 6.98E-4 0.0 0.0 0.0 41344dft:excf 40 50 55 2.70E-2 2.82E-2 3.00E-2 2.66E-2 2.75E-2 2.85E-2 5.19E-4 0.0 0.0 0.0 41345dft:diag 6 6 6 0.0 7.50E-4 1.00E-3 8.30E-4 8.31E-4 8.31E-4 1.39E-4 0.0 0.0 0.0 41346dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 4.03E-5 4.39E-5 8.77E-6 0.0 0.0 0.0 41347dft:bld12 5 5 5 0.0 0.0 0.0 6.33E-4 6.35E-4 6.38E-4 1.28E-4 0.0 0.0 0.0 41348dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 2.14E-3 2.14E-3 2.14E-3 4.28E-4 0.0 0.0 0.0 41349dft:fockb 5 5 5 0.63 0.63 0.64 0.64 0.64 0.64 0.13 0.0 0.0 0.0 41350dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 1.60E-3 1.65E-3 1.67E-3 4.06E-5 0.0 0.0 0.0 41351dft:scfen 1 1 1 1.00E-3 3.50E-3 5.00E-3 4.66E-3 4.66E-3 4.66E-3 4.66E-3 0.0 0.0 0.0 41352dft:scf 1 1 1 0.77 0.78 0.78 0.79 0.79 0.79 0.79 0.0 0.0 0.0 41353dft:total 1 1 1 0.79 0.80 0.80 0.81 0.81 0.81 0.81 0.0 0.0 0.0 41354 41355 The average no. of pstat calls per process was 2.81D+02 41356 with a timing overhead of 8.43D-05s 41357 41358 41359 Task times cpu: 0.8s wall: 0.8s 41360 41361 41362 NWChem Input Module 41363 ------------------- 41364 41365 41366 41367 NWChem DFT Module 41368 ----------------- 41369 41370 41371 41372 41373 Summary of "ao basis" -> "ao basis" (cartesian) 41374 ------------------------------------------------------------------------------ 41375 Tag Description Shells Functions and Types 41376 ---------------- ------------------------------ ------ --------------------- 41377 Kr user specified 11 29 5s4p2d 41378 41379 41380 Caching 1-el integrals 41381 41382 General Information 41383 ------------------- 41384 SCF calculation type: DFT 41385 Wavefunction type: closed shell. 41386 No. of atoms : 1 41387 No. of electrons : 36 41388 Alpha electrons : 18 41389 Beta electrons : 18 41390 Charge : 0 41391 Spin multiplicity: 1 41392 Use of symmetry is: off; symmetry adaption is: off 41393 Maximum number of iterations: 30 41394 AO basis - number of functions: 29 41395 number of shells: 11 41396 Convergence on energy requested: 1.00D-06 41397 Convergence on density requested: 1.00D-05 41398 Convergence on gradient requested: 5.00D-04 41399 41400 XC Information 41401 -------------- 41402 Slater Exchange Functional 1.000 local 41403 VWN V Correlation Functional 1.000 local 41404 41405 Grid Information 41406 ---------------- 41407 Grid used for XC integration: medium 41408 Radial quadrature: Mura-Knowles 41409 Angular quadrature: Lebedev. 41410 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 41411 --- ---------- --------- --------- --------- 41412 Kr 1.15 112 5.0 590 41413 Grid pruning is: on 41414 Number of quadrature shells: 112 41415 Spatial weights used: Erf1 41416 41417 Convergence Information 41418 ----------------------- 41419 Convergence aids based upon iterative change in 41420 total energy or number of iterations. 41421 Levelshifting, if invoked, occurs when the 41422 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 41423 DIIS, if invoked, will attempt to extrapolate 41424 using up to (NFOCK): 10 stored Fock matrices. 41425 41426 Damping( 0%) Levelshifting(0.5) DIIS 41427 --------------- ------------------- --------------- 41428 dE on: start ASAP start 41429 dE off: 2 iters 30 iters 30 iters 41430 41431 41432 Screening Tolerance Information 41433 ------------------------------- 41434 Density screening/tol_rho: 1.00D-10 41435 AO Gaussian exp screening on grid/accAOfunc: 14 41436 CD Gaussian exp screening on grid/accCDfunc: 20 41437 XC Gaussian exp screening on grid/accXCfunc: 20 41438 Schwarz screening/accCoul: 1.00D-08 41439 41440 ================================== 41441 === Current Density Functional === 41442 ================================== 41443 41444 1.00000000 SOGGA (Y Zhao, DG Truhlar, J.Chem.Phys. 128, 184109 (2008) doi:10.1063/1.2912068) 41445 41446 Superposition of Atomic Density Guess 41447 ------------------------------------- 41448 41449 Sum of atomic energies: -2751.43658543 41450 41451 Non-variational initial energy 41452 ------------------------------ 41453 41454 Total energy = -2751.436585 41455 1-e energy = -3827.731820 41456 2-e energy = 1076.295235 41457 HOMO = -0.525439 41458 LUMO = 0.441898 41459 41460 Time after variat. SCF: 89.3 41461 Time prior to 1st pass: 89.3 41462 41463 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 41464 Record size in doubles = 12289 No. of grid_pts per rec = 3070 41465 Max. records in memory = 7 Max. recs in file = 253312716 41466 41467 41468 Memory utilization after 1st SCF pass: 41469 Heap Space remaining (MW): 13.02 13016800 41470 Stack Space remaining (MW): 13.11 13106953 41471 41472 convergence iter energy DeltaE RMS-Dens Diis-err time 41473 ---------------- ----- ----------------- --------- --------- --------- ------ 41474 d= 0,ls=0.0,diis 1 -2750.8507010859 -2.75D+03 9.23D-03 1.39D+00 89.4 41475 d= 0,ls=0.0,diis 2 -2750.8570325718 -6.33D-03 1.64D-03 1.43D-03 89.5 41476 d= 0,ls=0.0,diis 3 -2750.8571109779 -7.84D-05 7.42D-04 7.50D-05 89.7 41477 d= 0,ls=0.0,diis 4 -2750.8571209611 -9.98D-06 2.57D-04 3.20D-05 89.8 41478 d= 0,ls=0.0,diis 5 -2750.8571253926 -4.43D-06 6.28D-07 1.37D-10 89.9 41479 d= 0,ls=0.0,diis 6 -2750.8571253926 -2.27D-11 9.72D-10 2.57D-16 90.0 41480 41481 41482 Total DFT energy = -2750.857125392597 41483 One electron energy = -3827.393222654790 41484 Coulomb energy = 1169.505308648535 41485 Exchange-Corr. energy = -92.969211386342 41486 Nuclear repulsion energy = 0.000000000000 41487 41488 Numeric. integr. density = 35.999999987131 41489 41490 Total iterative time = 0.7s 41491 41492 41493 41494 DFT Final Molecular Orbital Analysis 41495 ------------------------------------ 41496 41497 Vector 8 Occ=2.000000D+00 E=-7.126281D+00 41498 MO Center= 3.0D-16, 2.6D-17, 9.4D-17, r^2= 9.8D-02 41499 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41500 ----- ------------ --------------- ----- ------------ --------------- 41501 9 0.965631 1 Kr px 11 0.471342 1 Kr pz 41502 6 -0.398491 1 Kr px 8 -0.194511 1 Kr pz 41503 10 -0.181378 1 Kr py 41504 41505 Vector 9 Occ=2.000000D+00 E=-7.126281D+00 41506 MO Center= 2.1D-16, 1.9D-17, 3.4D-17, r^2= 9.8D-02 41507 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41508 ----- ------------ --------------- ----- ------------ --------------- 41509 11 0.963481 1 Kr pz 9 -0.493674 1 Kr px 41510 8 -0.397604 1 Kr pz 6 0.203727 1 Kr px 41511 41512 Vector 10 Occ=2.000000D+00 E=-3.084937D+00 41513 MO Center= -8.0D-17, -3.8D-17, -5.6D-18, r^2= 1.1D-01 41514 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41515 ----- ------------ --------------- ----- ------------ --------------- 41516 19 1.708444 1 Kr dxy 20 0.201142 1 Kr dxz 41517 41518 Vector 11 Occ=2.000000D+00 E=-3.084937D+00 41519 MO Center= -9.4D-17, -7.8D-18, -8.7D-17, r^2= 1.1D-01 41520 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41521 ----- ------------ --------------- ----- ------------ --------------- 41522 20 1.668713 1 Kr dxz 22 0.324487 1 Kr dyz 41523 19 -0.202179 1 Kr dxy 41524 41525 Vector 12 Occ=2.000000D+00 E=-3.084937D+00 41526 MO Center= 8.0D-18, -3.7D-17, 6.5D-17, r^2= 1.1D-01 41527 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41528 ----- ------------ --------------- ----- ------------ --------------- 41529 22 1.689067 1 Kr dyz 20 -0.327032 1 Kr dxz 41530 41531 Vector 13 Occ=2.000000D+00 E=-3.084937D+00 41532 MO Center= -1.2D-17, -4.5D-17, 4.0D-17, r^2= 1.1D-01 41533 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41534 ----- ------------ --------------- ----- ------------ --------------- 41535 23 0.965891 1 Kr dzz 18 -0.665120 1 Kr dxx 41536 21 -0.300770 1 Kr dyy 20 -0.163955 1 Kr dxz 41537 41538 Vector 14 Occ=2.000000D+00 E=-3.084937D+00 41539 MO Center= -1.5D-16, -8.4D-17, 1.9D-17, r^2= 1.1D-01 41540 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41541 ----- ------------ --------------- ----- ------------ --------------- 41542 21 0.946735 1 Kr dyy 18 -0.732905 1 Kr dxx 41543 23 -0.213830 1 Kr dzz 41544 41545 Vector 15 Occ=2.000000D+00 E=-8.115351D-01 41546 MO Center= 7.2D-16, -4.3D-17, -2.5D-17, r^2= 8.2D-01 41547 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41548 ----- ------------ --------------- ----- ------------ --------------- 41549 4 0.676317 1 Kr s 3 0.483648 1 Kr s 41550 5 -0.441492 1 Kr s 2 0.174571 1 Kr s 41551 41552 Vector 16 Occ=2.000000D+00 E=-3.376486D-01 41553 MO Center= -8.4D-16, 1.0D-15, -2.4D-16, r^2= 1.2D+00 41554 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41555 ----- ------------ --------------- ----- ------------ --------------- 41556 13 0.788664 1 Kr py 10 0.369013 1 Kr py 41557 14 -0.353621 1 Kr pz 16 0.240539 1 Kr py 41558 12 -0.179835 1 Kr px 11 -0.165458 1 Kr pz 41559 41560 Vector 17 Occ=2.000000D+00 E=-3.376486D-01 41561 MO Center= -3.7D-18, 1.0D-16, 2.7D-16, r^2= 1.2D+00 41562 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41563 ----- ------------ --------------- ----- ------------ --------------- 41564 14 0.792384 1 Kr pz 11 0.370754 1 Kr pz 41565 13 0.298261 1 Kr py 12 -0.250096 1 Kr px 41566 17 0.241674 1 Kr pz 41567 41568 Vector 18 Occ=2.000000D+00 E=-3.376486D-01 41569 MO Center= -4.8D-16, -4.0D-16, -2.8D-16, r^2= 1.2D+00 41570 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41571 ----- ------------ --------------- ----- ------------ --------------- 41572 12 0.827340 1 Kr px 9 0.387109 1 Kr px 41573 13 0.261590 1 Kr py 15 0.252335 1 Kr px 41574 14 0.162664 1 Kr pz 41575 41576 Vector 19 Occ=0.000000D+00 E= 2.725417D-01 41577 MO Center= -1.6D-14, -2.1D-14, -1.1D-13, r^2= 3.6D+00 41578 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41579 ----- ------------ --------------- ----- ------------ --------------- 41580 17 1.238865 1 Kr pz 14 -1.077611 1 Kr pz 41581 11 -0.355415 1 Kr pz 16 0.225596 1 Kr py 41582 13 -0.196232 1 Kr py 15 0.176666 1 Kr px 41583 12 -0.153671 1 Kr px 41584 41585 Vector 20 Occ=0.000000D+00 E= 2.725417D-01 41586 MO Center= 1.8D-14, -1.1D-14, -5.1D-16, r^2= 3.6D+00 41587 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41588 ----- ------------ --------------- ----- ------------ --------------- 41589 15 1.090926 1 Kr px 12 -0.948928 1 Kr px 41590 16 -0.652240 1 Kr py 13 0.567342 1 Kr py 41591 9 -0.312973 1 Kr px 10 0.187119 1 Kr py 41592 41593 Vector 21 Occ=0.000000D+00 E= 2.725417D-01 41594 MO Center= -3.3D-14, -5.6D-14, 1.5D-14, r^2= 3.6D+00 41595 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41596 ----- ------------ --------------- ----- ------------ --------------- 41597 16 1.067980 1 Kr py 13 -0.928968 1 Kr py 41598 15 0.628935 1 Kr px 12 -0.547071 1 Kr px 41599 10 -0.306390 1 Kr py 17 -0.284167 1 Kr pz 41600 14 0.247179 1 Kr pz 9 -0.180434 1 Kr px 41601 41602 Vector 22 Occ=0.000000D+00 E= 2.756925D-01 41603 MO Center= 3.1D-14, 8.8D-14, 1.0D-13, r^2= 2.7D+00 41604 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41605 ----- ------------ --------------- ----- ------------ --------------- 41606 5 3.496959 1 Kr s 4 1.907517 1 Kr s 41607 24 -0.683331 1 Kr dxx 27 -0.683331 1 Kr dyy 41608 29 -0.683331 1 Kr dzz 3 -0.300428 1 Kr s 41609 2 0.195293 1 Kr s 41610 41611 Vector 23 Occ=0.000000D+00 E= 4.597036D-01 41612 MO Center= 2.0D-16, -3.9D-17, -1.8D-16, r^2= 1.2D+00 41613 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41614 ----- ------------ --------------- ----- ------------ --------------- 41615 29 -0.849301 1 Kr dzz 24 0.841760 1 Kr dxx 41616 26 0.419151 1 Kr dxz 28 -0.279584 1 Kr dyz 41617 23 0.191091 1 Kr dzz 18 -0.189394 1 Kr dxx 41618 41619 Vector 24 Occ=0.000000D+00 E= 4.597036D-01 41620 MO Center= 1.6D-16, -7.8D-16, 9.4D-17, r^2= 1.2D+00 41621 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41622 ----- ------------ --------------- ----- ------------ --------------- 41623 28 0.972193 1 Kr dyz 27 -0.768480 1 Kr dyy 41624 25 0.537194 1 Kr dxy 24 0.422935 1 Kr dxx 41625 29 0.345545 1 Kr dzz 26 0.322713 1 Kr dxz 41626 22 -0.218741 1 Kr dyz 21 0.172906 1 Kr dyy 41627 41628 Vector 25 Occ=0.000000D+00 E= 4.597036D-01 41629 MO Center= -4.4D-16, -1.0D-16, 4.5D-16, r^2= 1.2D+00 41630 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41631 ----- ------------ --------------- ----- ------------ --------------- 41632 26 1.228754 1 Kr dxz 28 0.829391 1 Kr dyz 41633 25 -0.731210 1 Kr dxy 27 0.346216 1 Kr dyy 41634 20 -0.276467 1 Kr dxz 24 -0.249864 1 Kr dxx 41635 22 -0.186611 1 Kr dyz 19 0.164520 1 Kr dxy 41636 41637 Vector 26 Occ=0.000000D+00 E= 4.597036D-01 41638 MO Center= 5.3D-16, 5.6D-16, 3.0D-16, r^2= 1.2D+00 41639 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41640 ----- ------------ --------------- ----- ------------ --------------- 41641 25 1.509710 1 Kr dxy 27 0.464455 1 Kr dyy 41642 26 0.392352 1 Kr dxz 19 -0.339681 1 Kr dxy 41643 24 -0.291023 1 Kr dxx 29 -0.173432 1 Kr dzz 41644 41645 Vector 27 Occ=0.000000D+00 E= 4.597036D-01 41646 MO Center= -3.4D-17, -2.4D-16, -7.2D-16, r^2= 1.2D+00 41647 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41648 ----- ------------ --------------- ----- ------------ --------------- 41649 28 -1.175981 1 Kr dyz 26 1.082566 1 Kr dxz 41650 29 0.398048 1 Kr dzz 27 -0.335136 1 Kr dyy 41651 22 0.264593 1 Kr dyz 20 -0.243575 1 Kr dxz 41652 41653 Vector 28 Occ=0.000000D+00 E= 1.734391D+00 41654 MO Center= 4.4D-16, 7.9D-18, 1.5D-16, r^2= 1.7D+00 41655 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41656 ----- ------------ --------------- ----- ------------ --------------- 41657 5 4.073878 1 Kr s 24 -1.979928 1 Kr dxx 41658 27 -1.979928 1 Kr dyy 29 -1.979928 1 Kr dzz 41659 3 -0.956124 1 Kr s 4 -0.494095 1 Kr s 41660 2 -0.159256 1 Kr s 41661 41662 ----------------------- 41663 Performance information 41664 ----------------------- 41665 41666 Timer overhead = 4.00D-07 seconds/call 41667 41668 Nr. of calls CPU time (s) Wall time (s) GFlops 41669 --------------- ------------------- ------------------------------ ------------------- 41670Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 41671dft: 1-e 6 6 6 0.0 0.0 0.0 2.95E-4 2.96E-4 2.98E-4 4.97E-5 0.0 0.0 0.0 41672dft: gues 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 41673dft: xc 6 6 6 0.66 0.66 0.66 0.66 0.66 0.66 0.11 0.0 0.0 0.0 41674dft:xcrho 54 60 66 4.70E-2 4.82E-2 5.00E-2 4.73E-2 4.93E-2 5.15E-2 7.80E-4 0.0 0.0 0.0 41675dft:tabcd 54 60 66 6.70E-2 7.07E-2 7.20E-2 6.73E-2 7.05E-2 7.34E-2 1.11E-3 0.0 0.0 0.0 41676dft:ebf 54 60 66 4.00E-2 4.35E-2 4.80E-2 4.20E-2 4.41E-2 4.64E-2 7.03E-4 0.0 0.0 0.0 41677dft:excf 54 60 66 2.50E-2 2.82E-2 3.10E-2 2.70E-2 2.86E-2 3.05E-2 4.62E-4 0.0 0.0 0.0 41678dft:diag 7 7 7 0.0 0.0 0.0 9.48E-4 9.51E-4 9.53E-4 1.36E-4 0.0 0.0 0.0 41679dft:vcoul 6 6 6 9.99E-4 1.00E-3 1.00E-3 5.56E-5 5.66E-5 5.79E-5 9.66E-6 0.0 0.0 0.0 41680dft:bld12 6 6 6 0.0 0.0 0.0 7.60E-4 7.60E-4 7.61E-4 1.27E-4 0.0 0.0 0.0 41681dft:diis 6 6 6 2.00E-3 2.50E-3 3.00E-3 2.56E-3 2.56E-3 2.56E-3 4.27E-4 0.0 0.0 0.0 41682dft:fockb 6 6 6 0.66 0.66 0.66 0.66 0.66 0.66 0.11 0.0 0.0 0.0 41683dft:dgemm 49 49 49 2.00E-3 2.50E-3 3.00E-3 1.92E-3 1.98E-3 2.00E-3 4.08E-5 0.0 0.0 0.0 41684dft:scfen 1 1 1 1.00E-3 2.50E-3 4.00E-3 4.51E-3 4.51E-3 4.51E-3 4.51E-3 0.0 0.0 0.0 41685dft:scf 1 1 1 0.79 0.80 0.80 0.80 0.80 0.80 0.80 0.0 0.0 0.0 41686dft:total 1 1 1 0.81 0.81 0.82 0.83 0.83 0.83 0.83 0.0 0.0 0.0 41687 41688 The average no. of pstat calls per process was 3.36D+02 41689 with a timing overhead of 1.34D-04s 41690 41691 41692 Task times cpu: 0.8s wall: 0.8s 41693 41694 41695 NWChem Input Module 41696 ------------------- 41697 41698 41699 41700 NWChem DFT Module 41701 ----------------- 41702 41703 41704 41705 41706 Summary of "ao basis" -> "ao basis" (cartesian) 41707 ------------------------------------------------------------------------------ 41708 Tag Description Shells Functions and Types 41709 ---------------- ------------------------------ ------ --------------------- 41710 Kr user specified 11 29 5s4p2d 41711 41712 41713 Caching 1-el integrals 41714 41715 General Information 41716 ------------------- 41717 SCF calculation type: DFT 41718 Wavefunction type: closed shell. 41719 No. of atoms : 1 41720 No. of electrons : 36 41721 Alpha electrons : 18 41722 Beta electrons : 18 41723 Charge : 0 41724 Spin multiplicity: 1 41725 Use of symmetry is: off; symmetry adaption is: off 41726 Maximum number of iterations: 30 41727 AO basis - number of functions: 29 41728 number of shells: 11 41729 Convergence on energy requested: 1.00D-06 41730 Convergence on density requested: 1.00D-05 41731 Convergence on gradient requested: 5.00D-04 41732 41733 XC Information 41734 -------------- 41735 Slater Exchange Functional 1.000 local 41736 VWN V Correlation Functional 1.000 local 41737 41738 Grid Information 41739 ---------------- 41740 Grid used for XC integration: medium 41741 Radial quadrature: Mura-Knowles 41742 Angular quadrature: Lebedev. 41743 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 41744 --- ---------- --------- --------- --------- 41745 Kr 1.15 112 5.0 590 41746 Grid pruning is: on 41747 Number of quadrature shells: 112 41748 Spatial weights used: Erf1 41749 41750 Convergence Information 41751 ----------------------- 41752 Convergence aids based upon iterative change in 41753 total energy or number of iterations. 41754 Levelshifting, if invoked, occurs when the 41755 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 41756 DIIS, if invoked, will attempt to extrapolate 41757 using up to (NFOCK): 10 stored Fock matrices. 41758 41759 Damping( 0%) Levelshifting(0.5) DIIS 41760 --------------- ------------------- --------------- 41761 dE on: start ASAP start 41762 dE off: 2 iters 30 iters 30 iters 41763 41764 41765 Screening Tolerance Information 41766 ------------------------------- 41767 Density screening/tol_rho: 1.00D-10 41768 AO Gaussian exp screening on grid/accAOfunc: 14 41769 CD Gaussian exp screening on grid/accCDfunc: 20 41770 XC Gaussian exp screening on grid/accXCfunc: 20 41771 Schwarz screening/accCoul: 1.00D-08 41772 41773 ================================== 41774 === Current Density Functional === 41775 ================================== 41776 41777 1.00000000 SOGGA11 (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) 41778 41779 Superposition of Atomic Density Guess 41780 ------------------------------------- 41781 41782 Sum of atomic energies: -2751.43658543 41783 41784 Non-variational initial energy 41785 ------------------------------ 41786 41787 Total energy = -2751.436585 41788 1-e energy = -3827.731820 41789 2-e energy = 1076.295235 41790 HOMO = -0.525439 41791 LUMO = 0.441898 41792 41793 Time after variat. SCF: 90.1 41794 Time prior to 1st pass: 90.1 41795 41796 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 41797 Record size in doubles = 12289 No. of grid_pts per rec = 3070 41798 Max. records in memory = 7 Max. recs in file = 253312716 41799 41800 41801 Memory utilization after 1st SCF pass: 41802 Heap Space remaining (MW): 13.02 13016800 41803 Stack Space remaining (MW): 13.11 13106953 41804 41805 convergence iter energy DeltaE RMS-Dens Diis-err time 41806 ---------------- ----- ----------------- --------- --------- --------- ------ 41807 d= 0,ls=0.0,diis 1 -2753.2908627180 -2.75D+03 1.05D-02 7.77D-01 90.3 41808 d= 0,ls=0.0,diis 2 -2753.2944078528 -3.55D-03 1.46D-03 1.95D-03 90.4 41809 d= 0,ls=0.0,diis 3 -2753.2944751058 -6.73D-05 9.01D-04 2.53D-04 90.5 41810 d= 0,ls=0.0,diis 4 -2753.2944990200 -2.39D-05 2.79D-04 2.67D-05 90.6 41811 d= 0,ls=0.0,diis 5 -2753.2945035386 -4.52D-06 3.42D-06 2.52D-09 90.7 41812 d= 0,ls=0.0,diis 6 -2753.2945035391 -5.87D-10 2.84D-07 2.15D-11 90.8 41813 41814 41815 Total DFT energy = -2753.294503539148 41816 One electron energy = -3827.056522917138 41817 Coulomb energy = 1169.166806696233 41818 Exchange-Corr. energy = -95.404787318243 41819 Nuclear repulsion energy = 0.000000000000 41820 41821 Numeric. integr. density = 35.999999986490 41822 41823 Total iterative time = 0.7s 41824 41825 41826 41827 DFT Final Molecular Orbital Analysis 41828 ------------------------------------ 41829 41830 Vector 8 Occ=2.000000D+00 E=-7.169717D+00 41831 MO Center= 2.7D-16, -4.6D-17, -2.3D-17, r^2= 9.7D-02 41832 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41833 ----- ------------ --------------- ----- ------------ --------------- 41834 10 1.042545 1 Kr py 7 -0.429145 1 Kr py 41835 9 -0.322474 1 Kr px 41836 41837 Vector 9 Occ=2.000000D+00 E=-7.169717D+00 41838 MO Center= -2.0D-16, 6.3D-17, 5.7D-17, r^2= 9.7D-02 41839 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41840 ----- ------------ --------------- ----- ------------ --------------- 41841 11 1.035511 1 Kr pz 8 -0.426249 1 Kr pz 41842 9 0.322677 1 Kr px 41843 41844 Vector 10 Occ=2.000000D+00 E=-3.087005D+00 41845 MO Center= -8.3D-17, 3.5D-17, -2.8D-17, r^2= 1.1D-01 41846 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41847 ----- ------------ --------------- ----- ------------ --------------- 41848 22 0.932200 1 Kr dyz 18 0.728367 1 Kr dxx 41849 20 -0.641535 1 Kr dxz 23 -0.448871 1 Kr dzz 41850 21 -0.279497 1 Kr dyy 19 0.247437 1 Kr dxy 41851 41852 Vector 11 Occ=2.000000D+00 E=-3.087005D+00 41853 MO Center= 8.8D-17, -7.5D-17, -9.0D-18, r^2= 1.1D-01 41854 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41855 ----- ------------ --------------- ----- ------------ --------------- 41856 22 1.049125 1 Kr dyz 20 -0.684755 1 Kr dxz 41857 18 -0.650937 1 Kr dxx 21 0.473792 1 Kr dyy 41858 19 -0.182542 1 Kr dxy 23 0.177145 1 Kr dzz 41859 41860 Vector 12 Occ=2.000000D+00 E=-3.087005D+00 41861 MO Center= -9.4D-17, 4.4D-17, 1.1D-17, r^2= 1.1D-01 41862 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41863 ----- ------------ --------------- ----- ------------ --------------- 41864 19 1.408024 1 Kr dxy 20 -0.746542 1 Kr dxz 41865 22 -0.434510 1 Kr dyz 23 0.277522 1 Kr dzz 41866 18 -0.162854 1 Kr dxx 41867 41868 Vector 13 Occ=2.000000D+00 E=-3.087005D+00 41869 MO Center= 3.2D-18, 1.9D-17, 4.2D-17, r^2= 1.1D-01 41870 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41871 ----- ------------ --------------- ----- ------------ --------------- 41872 20 1.193554 1 Kr dxz 22 0.878437 1 Kr dyz 41873 19 0.763636 1 Kr dxy 23 0.242044 1 Kr dzz 41874 21 -0.162602 1 Kr dyy 41875 41876 Vector 14 Occ=2.000000D+00 E=-3.087005D+00 41877 MO Center= 9.7D-18, -1.0D-16, -1.4D-16, r^2= 1.1D-01 41878 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41879 ----- ------------ --------------- ----- ------------ --------------- 41880 21 0.803218 1 Kr dyy 23 -0.786686 1 Kr dzz 41881 19 0.549376 1 Kr dxy 20 0.315724 1 Kr dxz 41882 22 -0.178668 1 Kr dyz 41883 41884 Vector 15 Occ=2.000000D+00 E=-8.229540D-01 41885 MO Center= 1.8D-16, 7.2D-16, 4.1D-16, r^2= 8.2D-01 41886 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41887 ----- ------------ --------------- ----- ------------ --------------- 41888 4 0.678015 1 Kr s 3 0.456482 1 Kr s 41889 5 -0.388380 1 Kr s 2 0.173263 1 Kr s 41890 41891 Vector 16 Occ=2.000000D+00 E=-3.529193D-01 41892 MO Center= 6.6D-16, -1.3D-15, -3.5D-16, r^2= 1.3D+00 41893 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41894 ----- ------------ --------------- ----- ------------ --------------- 41895 12 0.658711 1 Kr px 13 -0.552011 1 Kr py 41896 9 0.306736 1 Kr px 10 -0.257050 1 Kr py 41897 15 0.207196 1 Kr px 14 0.174950 1 Kr pz 41898 16 -0.173634 1 Kr py 41899 41900 Vector 17 Occ=2.000000D+00 E=-3.529193D-01 41901 MO Center= -1.7D-15, -2.3D-16, -2.2D-15, r^2= 1.3D+00 41902 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41903 ----- ------------ --------------- ----- ------------ --------------- 41904 13 0.678213 1 Kr py 12 0.553151 1 Kr px 41905 10 0.315817 1 Kr py 9 0.257580 1 Kr px 41906 16 0.213330 1 Kr py 15 0.173992 1 Kr px 41907 41908 Vector 18 Occ=2.000000D+00 E=-3.529193D-01 41909 MO Center= 6.9D-16, -3.4D-16, 6.7D-18, r^2= 1.3D+00 41910 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41911 ----- ------------ --------------- ----- ------------ --------------- 41912 14 0.857520 1 Kr pz 11 0.399313 1 Kr pz 41913 17 0.269731 1 Kr pz 12 -0.171313 1 Kr px 41914 41915 Vector 19 Occ=0.000000D+00 E= 2.250303D-01 41916 MO Center= -3.0D-15, 2.3D-14, -2.7D-15, r^2= 3.6D+00 41917 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41918 ----- ------------ --------------- ----- ------------ --------------- 41919 16 1.250618 1 Kr py 13 -1.093557 1 Kr py 41920 10 -0.359144 1 Kr py 15 -0.173954 1 Kr px 41921 12 0.152108 1 Kr px 41922 41923 Vector 20 Occ=0.000000D+00 E= 2.250303D-01 41924 MO Center= 4.5D-15, -1.9D-15, -3.1D-14, r^2= 3.6D+00 41925 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41926 ----- ------------ --------------- ----- ------------ --------------- 41927 17 1.259322 1 Kr pz 14 -1.101168 1 Kr pz 41928 11 -0.361643 1 Kr pz 41929 41930 Vector 21 Occ=0.000000D+00 E= 2.250303D-01 41931 MO Center= 3.9D-14, 5.7D-15, 2.4D-15, r^2= 3.6D+00 41932 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41933 ----- ------------ --------------- ----- ------------ --------------- 41934 15 1.253334 1 Kr px 12 -1.095932 1 Kr px 41935 9 -0.359924 1 Kr px 16 0.184433 1 Kr py 41936 13 -0.161270 1 Kr py 41937 41938 Vector 22 Occ=0.000000D+00 E= 2.682351D-01 41939 MO Center= -3.8D-14, -2.5D-14, 3.3D-14, r^2= 2.8D+00 41940 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41941 ----- ------------ --------------- ----- ------------ --------------- 41942 5 3.675411 1 Kr s 4 1.876589 1 Kr s 41943 24 -0.771242 1 Kr dxx 27 -0.771242 1 Kr dyy 41944 29 -0.771242 1 Kr dzz 3 -0.321207 1 Kr s 41945 2 0.183914 1 Kr s 41946 41947 Vector 23 Occ=0.000000D+00 E= 4.360223D-01 41948 MO Center= -1.6D-15, -1.2D-15, 9.8D-16, r^2= 1.2D+00 41949 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41950 ----- ------------ --------------- ----- ------------ --------------- 41951 28 1.275383 1 Kr dyz 25 0.828090 1 Kr dxy 41952 26 0.789021 1 Kr dxz 22 -0.285792 1 Kr dyz 41953 29 0.241196 1 Kr dzz 19 -0.185561 1 Kr dxy 41954 20 -0.176807 1 Kr dxz 24 -0.160336 1 Kr dxx 41955 41956 Vector 24 Occ=0.000000D+00 E= 4.360223D-01 41957 MO Center= 3.5D-16, -7.6D-16, 3.1D-16, r^2= 1.2D+00 41958 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41959 ----- ------------ --------------- ----- ------------ --------------- 41960 25 0.858242 1 Kr dxy 24 -0.754675 1 Kr dxx 41961 27 0.629186 1 Kr dyy 26 -0.505003 1 Kr dxz 41962 28 -0.402255 1 Kr dyz 19 -0.192318 1 Kr dxy 41963 18 0.169110 1 Kr dxx 41964 41965 Vector 25 Occ=0.000000D+00 E= 4.360223D-01 41966 MO Center= -3.7D-16, 3.0D-16, 1.7D-16, r^2= 1.2D+00 41967 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41968 ----- ------------ --------------- ----- ------------ --------------- 41969 25 1.233757 1 Kr dxy 26 -0.626030 1 Kr dxz 41970 24 0.586239 1 Kr dxx 27 -0.448857 1 Kr dyy 41971 19 -0.276465 1 Kr dxy 28 -0.271321 1 Kr dyz 41972 41973 Vector 26 Occ=0.000000D+00 E= 4.360223D-01 41974 MO Center= 1.4D-17, 4.1D-17, -2.1D-15, r^2= 1.2D+00 41975 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41976 ----- ------------ --------------- ----- ------------ --------------- 41977 29 0.960297 1 Kr dzz 27 -0.645093 1 Kr dyy 41978 26 -0.428088 1 Kr dxz 24 -0.315203 1 Kr dxx 41979 23 -0.215187 1 Kr dzz 25 -0.201481 1 Kr dxy 41980 41981 Vector 27 Occ=0.000000D+00 E= 4.360223D-01 41982 MO Center= -4.3D-16, 6.6D-16, 4.3D-16, r^2= 1.2D+00 41983 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41984 ----- ------------ --------------- ----- ------------ --------------- 41985 26 1.289564 1 Kr dxz 28 -1.112279 1 Kr dyz 41986 25 0.361481 1 Kr dxy 20 -0.288970 1 Kr dxz 41987 22 0.249243 1 Kr dyz 29 0.153657 1 Kr dzz 41988 41989 Vector 28 Occ=0.000000D+00 E= 1.661951D+00 41990 MO Center= -4.1D-16, -6.3D-17, 6.0D-16, r^2= 1.7D+00 41991 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41992 ----- ------------ --------------- ----- ------------ --------------- 41993 5 3.927603 1 Kr s 24 -1.951348 1 Kr dxx 41994 27 -1.951348 1 Kr dyy 29 -1.951348 1 Kr dzz 41995 3 -0.918732 1 Kr s 4 -0.590728 1 Kr s 41996 2 -0.171560 1 Kr s 41997 41998 ----------------------- 41999 Performance information 42000 ----------------------- 42001 42002 Timer overhead = 2.00D-07 seconds/call 42003 42004 Nr. of calls CPU time (s) Wall time (s) GFlops 42005 --------------- ------------------- ------------------------------ ------------------- 42006Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 42007dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 3.03E-4 3.06E-4 3.09E-4 5.15E-5 0.0 0.0 0.0 42008dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 42009dft: xc 6 6 6 0.66 0.66 0.66 0.66 0.66 0.66 0.11 0.0 0.0 0.0 42010dft:xcrho 54 60 66 4.10E-2 4.65E-2 5.30E-2 4.70E-2 4.91E-2 5.21E-2 7.89E-4 0.0 0.0 0.0 42011dft:tabcd 54 60 66 6.40E-2 6.90E-2 7.70E-2 6.69E-2 7.03E-2 7.35E-2 1.11E-3 0.0 0.0 0.0 42012dft:ebf 54 60 66 4.00E-2 4.30E-2 4.40E-2 4.15E-2 4.41E-2 4.63E-2 7.02E-4 0.0 0.0 0.0 42013dft:excf 54 60 66 3.20E-2 3.27E-2 3.50E-2 2.73E-2 2.91E-2 3.11E-2 4.71E-4 0.0 0.0 0.0 42014dft:diag 7 7 7 0.0 0.0 0.0 9.50E-4 9.55E-4 9.65E-4 1.38E-4 0.0 0.0 0.0 42015dft:vcoul 6 6 6 0.0 0.0 0.0 4.63E-5 4.79E-5 5.01E-5 8.34E-6 0.0 0.0 0.0 42016dft:bld12 6 6 6 0.0 7.50E-4 1.00E-3 7.82E-4 7.84E-4 7.87E-4 1.31E-4 0.0 0.0 0.0 42017dft:diis 6 6 6 2.00E-3 2.75E-3 3.00E-3 2.59E-3 2.60E-3 2.60E-3 4.33E-4 0.0 0.0 0.0 42018dft:fockb 6 6 6 0.66 0.66 0.66 0.66 0.66 0.66 0.11 0.0 0.0 0.0 42019dft:dgemm 49 49 49 1.00E-3 1.75E-3 2.00E-3 1.93E-3 1.99E-3 2.03E-3 4.13E-5 0.0 0.0 0.0 42020dft:scfen 1 1 1 2.00E-3 3.50E-3 5.00E-3 4.57E-3 4.57E-3 4.57E-3 4.57E-3 0.0 0.0 0.0 42021dft:scf 1 1 1 0.80 0.80 0.81 0.82 0.82 0.82 0.82 0.0 0.0 0.0 42022dft:total 1 1 1 0.82 0.82 0.83 0.84 0.84 0.84 0.84 0.0 0.0 0.0 42023 42024 The average no. of pstat calls per process was 3.36D+02 42025 with a timing overhead of 6.72D-05s 42026 42027 42028 Task times cpu: 0.8s wall: 0.8s 42029 42030 42031 NWChem Input Module 42032 ------------------- 42033 42034 42035 42036 NWChem DFT Module 42037 ----------------- 42038 42039 42040 42041 42042 Summary of "ao basis" -> "ao basis" (cartesian) 42043 ------------------------------------------------------------------------------ 42044 Tag Description Shells Functions and Types 42045 ---------------- ------------------------------ ------ --------------------- 42046 Kr user specified 11 29 5s4p2d 42047 42048 42049 Caching 1-el integrals 42050 42051 General Information 42052 ------------------- 42053 SCF calculation type: DFT 42054 Wavefunction type: closed shell. 42055 No. of atoms : 1 42056 No. of electrons : 36 42057 Alpha electrons : 18 42058 Beta electrons : 18 42059 Charge : 0 42060 Spin multiplicity: 1 42061 Use of symmetry is: off; symmetry adaption is: off 42062 Maximum number of iterations: 30 42063 AO basis - number of functions: 29 42064 number of shells: 11 42065 Convergence on energy requested: 1.00D-06 42066 Convergence on density requested: 1.00D-05 42067 Convergence on gradient requested: 5.00D-04 42068 42069 XC Information 42070 -------------- 42071 Slater Exchange Functional 1.000 local 42072 VWN V Correlation Functional 1.000 local 42073 42074 Grid Information 42075 ---------------- 42076 Grid used for XC integration: medium 42077 Radial quadrature: Mura-Knowles 42078 Angular quadrature: Lebedev. 42079 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 42080 --- ---------- --------- --------- --------- 42081 Kr 1.15 112 5.0 590 42082 Grid pruning is: on 42083 Number of quadrature shells: 112 42084 Spatial weights used: Erf1 42085 42086 Convergence Information 42087 ----------------------- 42088 Convergence aids based upon iterative change in 42089 total energy or number of iterations. 42090 Levelshifting, if invoked, occurs when the 42091 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 42092 DIIS, if invoked, will attempt to extrapolate 42093 using up to (NFOCK): 10 stored Fock matrices. 42094 42095 Damping( 0%) Levelshifting(0.5) DIIS 42096 --------------- ------------------- --------------- 42097 dE on: start ASAP start 42098 dE off: 2 iters 30 iters 30 iters 42099 42100 42101 Screening Tolerance Information 42102 ------------------------------- 42103 Density screening/tol_rho: 1.00D-10 42104 AO Gaussian exp screening on grid/accAOfunc: 14 42105 CD Gaussian exp screening on grid/accCDfunc: 20 42106 XC Gaussian exp screening on grid/accXCfunc: 20 42107 Schwarz screening/accCoul: 1.00D-08 42108 42109 ================================== 42110 === Current Density Functional === 42111 ================================== 42112 42113 0.40150000 Hartree-Fock Exchange 42114 1.00000000 SOGGA11-X (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) 42115 42116 Superposition of Atomic Density Guess 42117 ------------------------------------- 42118 42119 Sum of atomic energies: -2751.43658543 42120 42121 Non-variational initial energy 42122 ------------------------------ 42123 42124 Total energy = -2751.436585 42125 1-e energy = -3827.731820 42126 2-e energy = 1076.295235 42127 HOMO = -0.525439 42128 LUMO = 0.441898 42129 42130 Time after variat. SCF: 91.0 42131 Time prior to 1st pass: 91.0 42132 42133 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 42134 Record size in doubles = 12289 No. of grid_pts per rec = 3070 42135 Max. records in memory = 7 Max. recs in file = 253312716 42136 42137 42138 Memory utilization after 1st SCF pass: 42139 Heap Space remaining (MW): 13.02 13016800 42140 Stack Space remaining (MW): 13.11 13106953 42141 42142 convergence iter energy DeltaE RMS-Dens Diis-err time 42143 ---------------- ----- ----------------- --------- --------- --------- ------ 42144 d= 0,ls=0.0,diis 1 -2753.2283287548 -2.75D+03 5.48D-03 2.32D-01 91.1 42145 d= 0,ls=0.0,diis 2 -2753.2306534671 -2.32D-03 1.34D-03 2.83D-04 91.2 42146 d= 0,ls=0.0,diis 3 -2753.2306985933 -4.51D-05 3.78D-04 8.61D-05 91.4 42147 d= 0,ls=0.0,diis 4 -2753.2307091382 -1.05D-05 1.39D-05 1.34D-07 91.5 42148 d= 0,ls=0.0,diis 5 -2753.2307091537 -1.55D-08 1.44D-06 8.57D-10 91.6 42149 42150 42151 Total DFT energy = -2753.230709153687 42152 One electron energy = -3828.052846164667 42153 Coulomb energy = 1170.208989033754 42154 Exchange-Corr. energy = -95.386852022774 42155 Nuclear repulsion energy = 0.000000000000 42156 42157 Numeric. integr. density = 35.999999987534 42158 42159 Total iterative time = 0.6s 42160 42161 42162 42163 DFT Final Molecular Orbital Analysis 42164 ------------------------------------ 42165 42166 Vector 8 Occ=2.000000D+00 E=-7.653043D+00 42167 MO Center= -3.2D-17, 3.8D-16, -4.7D-17, r^2= 9.7D-02 42168 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42169 ----- ------------ --------------- ----- ------------ --------------- 42170 10 0.776049 1 Kr py 9 0.597965 1 Kr px 42171 11 -0.480768 1 Kr pz 7 -0.320332 1 Kr py 42172 6 -0.246824 1 Kr px 8 0.198448 1 Kr pz 42173 42174 Vector 9 Occ=2.000000D+00 E=-7.653043D+00 42175 MO Center= 2.7D-16, 3.4D-17, 1.0D-17, r^2= 9.7D-02 42176 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42177 ----- ------------ --------------- ----- ------------ --------------- 42178 11 0.952831 1 Kr pz 9 0.486462 1 Kr px 42179 8 -0.393303 1 Kr pz 10 0.215455 1 Kr py 42180 6 -0.200798 1 Kr px 42181 42182 Vector 10 Occ=2.000000D+00 E=-3.414780D+00 42183 MO Center= -1.4D-16, -1.1D-16, -3.8D-18, r^2= 1.1D-01 42184 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42185 ----- ------------ --------------- ----- ------------ --------------- 42186 22 1.360707 1 Kr dyz 20 0.814439 1 Kr dxz 42187 18 0.364229 1 Kr dxx 23 -0.289205 1 Kr dzz 42188 42189 Vector 11 Occ=2.000000D+00 E=-3.414780D+00 42190 MO Center= -9.4D-17, 5.9D-17, 7.4D-18, r^2= 1.1D-01 42191 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42192 ----- ------------ --------------- ----- ------------ --------------- 42193 20 1.449665 1 Kr dxz 22 -0.909707 1 Kr dyz 42194 42195 Vector 12 Occ=2.000000D+00 E=-3.414780D+00 42196 MO Center= -8.2D-17, -8.1D-17, -1.3D-17, r^2= 1.1D-01 42197 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42198 ----- ------------ --------------- ----- ------------ --------------- 42199 19 1.329953 1 Kr dxy 23 -0.587220 1 Kr dzz 42200 22 -0.340483 1 Kr dyz 18 0.314614 1 Kr dxx 42201 21 0.272606 1 Kr dyy 20 -0.210141 1 Kr dxz 42202 42203 Vector 13 Occ=2.000000D+00 E=-3.414780D+00 42204 MO Center= -1.6D-16, 1.2D-16, -4.7D-17, r^2= 1.1D-01 42205 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42206 ----- ------------ --------------- ----- ------------ --------------- 42207 19 1.083566 1 Kr dxy 23 0.726044 1 Kr dzz 42208 18 -0.441511 1 Kr dxx 20 0.360924 1 Kr dxz 42209 21 -0.284533 1 Kr dyy 22 0.233811 1 Kr dyz 42210 42211 Vector 14 Occ=2.000000D+00 E=-3.414780D+00 42212 MO Center= 4.9D-17, 1.3D-16, -3.6D-17, r^2= 1.1D-01 42213 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42214 ----- ------------ --------------- ----- ------------ --------------- 42215 21 0.908177 1 Kr dyy 18 -0.748760 1 Kr dxx 42216 22 0.339740 1 Kr dyz 20 0.160768 1 Kr dxz 42217 23 -0.159417 1 Kr dzz 42218 42219 Vector 15 Occ=2.000000D+00 E=-9.685711D-01 42220 MO Center= -4.4D-17, -1.0D-15, -7.9D-16, r^2= 8.3D-01 42221 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42222 ----- ------------ --------------- ----- ------------ --------------- 42223 4 0.666045 1 Kr s 3 0.478836 1 Kr s 42224 5 -0.450818 1 Kr s 2 0.171204 1 Kr s 42225 42226 Vector 16 Occ=2.000000D+00 E=-4.291093D-01 42227 MO Center= -2.6D-18, -5.0D-16, -4.6D-18, r^2= 1.2D+00 42228 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42229 ----- ------------ --------------- ----- ------------ --------------- 42230 12 0.811409 1 Kr px 9 0.376884 1 Kr px 42231 14 0.348848 1 Kr pz 15 0.242539 1 Kr px 42232 11 0.162034 1 Kr pz 42233 42234 Vector 17 Occ=2.000000D+00 E=-4.291093D-01 42235 MO Center= 1.2D-16, 9.0D-16, 1.0D-15, r^2= 1.2D+00 42236 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42237 ----- ------------ --------------- ----- ------------ --------------- 42238 13 0.735088 1 Kr py 14 0.426339 1 Kr pz 42239 10 0.341435 1 Kr py 12 -0.252615 1 Kr px 42240 16 0.219726 1 Kr py 11 0.198026 1 Kr pz 42241 42242 Vector 18 Occ=2.000000D+00 E=-4.291093D-01 42243 MO Center= 1.9D-16, -2.2D-16, -1.6D-16, r^2= 1.2D+00 42244 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42245 ----- ------------ --------------- ----- ------------ --------------- 42246 14 0.694604 1 Kr pz 13 -0.489617 1 Kr py 42247 11 0.322630 1 Kr pz 12 -0.252459 1 Kr px 42248 10 -0.227418 1 Kr py 17 0.207624 1 Kr pz 42249 42250 Vector 19 Occ=0.000000D+00 E= 3.267370D-01 42251 MO Center= 1.0D-13, -2.4D-14, -1.4D-14, r^2= 2.8D+00 42252 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42253 ----- ------------ --------------- ----- ------------ --------------- 42254 5 3.559212 1 Kr s 4 1.902691 1 Kr s 42255 24 -0.714807 1 Kr dxx 27 -0.714807 1 Kr dyy 42256 29 -0.714807 1 Kr dzz 3 -0.315070 1 Kr s 42257 2 0.192495 1 Kr s 42258 42259 Vector 20 Occ=0.000000D+00 E= 3.329847D-01 42260 MO Center= -4.8D-14, 6.1D-14, 3.0D-14, r^2= 3.6D+00 42261 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42262 ----- ------------ --------------- ----- ------------ --------------- 42263 16 0.923582 1 Kr py 13 -0.800644 1 Kr py 42264 15 -0.748684 1 Kr px 12 0.649027 1 Kr px 42265 17 0.453466 1 Kr pz 14 -0.393105 1 Kr pz 42266 10 -0.262393 1 Kr py 9 0.212704 1 Kr px 42267 42268 Vector 21 Occ=0.000000D+00 E= 3.329847D-01 42269 MO Center= -5.2D-14, -4.0D-14, -3.7D-15, r^2= 3.6D+00 42270 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42271 ----- ------------ --------------- ----- ------------ --------------- 42272 15 1.003770 1 Kr px 12 -0.870159 1 Kr px 42273 16 0.778822 1 Kr py 13 -0.675154 1 Kr py 42274 9 -0.285175 1 Kr px 10 -0.221266 1 Kr py 42275 42276 Vector 22 Occ=0.000000D+00 E= 3.329847D-01 42277 MO Center= -2.2D-15, 4.2D-15, -1.2D-14, r^2= 3.6D+00 42278 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42279 ----- ------------ --------------- ----- ------------ --------------- 42280 17 1.186797 1 Kr pz 14 -1.028824 1 Kr pz 42281 16 -0.399493 1 Kr py 13 0.346317 1 Kr py 42282 11 -0.337173 1 Kr pz 15 0.226006 1 Kr px 42283 12 -0.195923 1 Kr px 42284 42285 Vector 23 Occ=0.000000D+00 E= 5.461812D-01 42286 MO Center= -4.4D-16, 4.9D-16, 1.7D-16, r^2= 1.2D+00 42287 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42288 ----- ------------ --------------- ----- ------------ --------------- 42289 25 1.680345 1 Kr dxy 26 0.465293 1 Kr dxz 42290 19 -0.372793 1 Kr dxy 28 -0.241474 1 Kr dyz 42291 42292 Vector 24 Occ=0.000000D+00 E= 5.461812D-01 42293 MO Center= -4.3D-17, -1.3D-17, 4.5D-17, r^2= 1.2D+00 42294 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42295 ----- ------------ --------------- ----- ------------ --------------- 42296 26 1.547039 1 Kr dxz 25 -0.535319 1 Kr dxy 42297 28 -0.522708 1 Kr dyz 20 -0.343218 1 Kr dxz 42298 24 0.218295 1 Kr dxx 27 -0.179956 1 Kr dyy 42299 42300 Vector 25 Occ=0.000000D+00 E= 5.461812D-01 42301 MO Center= 1.0D-16, 1.7D-17, -2.1D-16, r^2= 1.2D+00 42302 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42303 ----- ------------ --------------- ----- ------------ --------------- 42304 28 1.611196 1 Kr dyz 26 0.447655 1 Kr dxz 42305 22 -0.357452 1 Kr dyz 27 -0.321916 1 Kr dyy 42306 24 0.190533 1 Kr dxx 42307 42308 Vector 26 Occ=0.000000D+00 E= 5.461812D-01 42309 MO Center= -4.7D-16, -5.3D-16, 1.8D-17, r^2= 1.2D+00 42310 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42311 ----- ------------ --------------- ----- ------------ --------------- 42312 27 -0.829172 1 Kr dyy 24 0.805079 1 Kr dxx 42313 26 -0.552595 1 Kr dxz 28 -0.371047 1 Kr dyz 42314 21 0.183956 1 Kr dyy 18 -0.178611 1 Kr dxx 42315 42316 Vector 27 Occ=0.000000D+00 E= 5.461812D-01 42317 MO Center= 6.7D-17, 2.4D-16, 4.1D-16, r^2= 1.2D+00 42318 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42319 ----- ------------ --------------- ----- ------------ --------------- 42320 29 1.009431 1 Kr dzz 24 -0.548660 1 Kr dxx 42321 27 -0.460771 1 Kr dyy 28 -0.225772 1 Kr dyz 42322 23 -0.223947 1 Kr dzz 42323 42324 Vector 28 Occ=0.000000D+00 E= 1.873157D+00 42325 MO Center= -2.7D-16, -1.7D-16, -1.7D-16, r^2= 1.7D+00 42326 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42327 ----- ------------ --------------- ----- ------------ --------------- 42328 5 4.018885 1 Kr s 24 -1.968989 1 Kr dxx 42329 27 -1.968989 1 Kr dyy 29 -1.968989 1 Kr dzz 42330 3 -0.947375 1 Kr s 4 -0.526242 1 Kr s 42331 2 -0.160886 1 Kr s 42332 42333 ----------------------- 42334 Performance information 42335 ----------------------- 42336 42337 Timer overhead = 1.00D-07 seconds/call 42338 42339 Nr. of calls CPU time (s) Wall time (s) GFlops 42340 --------------- ------------------- ------------------------------ ------------------- 42341Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 42342dft: 1-e 5 5 5 0.0 0.0 0.0 2.44E-4 2.46E-4 2.47E-4 4.94E-5 0.0 0.0 0.0 42343dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 42344dft: xc 5 5 5 0.63 0.63 0.63 0.64 0.64 0.64 0.13 0.0 0.0 0.0 42345dft:xcrho 45 50 55 3.60E-2 3.85E-2 4.10E-2 3.88E-2 4.07E-2 4.32E-2 7.85E-4 0.0 0.0 0.0 42346dft:tabcd 45 50 55 5.70E-2 5.97E-2 6.20E-2 5.58E-2 5.84E-2 6.09E-2 1.11E-3 0.0 0.0 0.0 42347dft:ebf 45 50 55 3.20E-2 3.72E-2 4.20E-2 3.46E-2 3.66E-2 3.86E-2 7.03E-4 0.0 0.0 0.0 42348dft:excf 45 50 55 2.20E-2 2.32E-2 2.70E-2 2.30E-2 2.43E-2 2.59E-2 4.70E-4 0.0 0.0 0.0 42349dft:diag 6 6 6 9.99E-4 1.00E-3 1.00E-3 8.19E-4 8.20E-4 8.21E-4 1.37E-4 0.0 0.0 0.0 42350dft:vcoul 5 5 5 9.99E-4 1.00E-3 1.00E-3 4.08E-5 4.37E-5 4.86E-5 9.73E-6 0.0 0.0 0.0 42351dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 6.33E-4 6.34E-4 6.36E-4 1.27E-4 0.0 0.0 0.0 42352dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 2.14E-3 2.14E-3 2.15E-3 4.29E-4 0.0 0.0 0.0 42353dft:fockb 5 5 5 0.63 0.63 0.64 0.64 0.64 0.64 0.13 0.0 0.0 0.0 42354dft:dgemm 41 41 41 1.00E-3 1.50E-3 2.00E-3 1.62E-3 1.67E-3 1.69E-3 4.13E-5 0.0 0.0 0.0 42355dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 4.57E-3 4.57E-3 4.57E-3 4.57E-3 0.0 0.0 0.0 42356dft:scf 1 1 1 0.77 0.77 0.77 0.78 0.78 0.78 0.78 0.0 0.0 0.0 42357dft:total 1 1 1 0.79 0.79 0.79 0.80 0.80 0.80 0.80 0.0 0.0 0.0 42358 42359 The average no. of pstat calls per process was 2.81D+02 42360 with a timing overhead of 2.81D-05s 42361 42362 42363 Task times cpu: 0.8s wall: 0.8s 42364 42365 42366 NWChem Input Module 42367 ------------------- 42368 42369 42370 42371 NWChem DFT Module 42372 ----------------- 42373 42374 42375 42376 42377 Summary of "ao basis" -> "ao basis" (cartesian) 42378 ------------------------------------------------------------------------------ 42379 Tag Description Shells Functions and Types 42380 ---------------- ------------------------------ ------ --------------------- 42381 Kr user specified 11 29 5s4p2d 42382 42383 42384 Caching 1-el integrals 42385 42386 General Information 42387 ------------------- 42388 SCF calculation type: DFT 42389 Wavefunction type: closed shell. 42390 No. of atoms : 1 42391 No. of electrons : 36 42392 Alpha electrons : 18 42393 Beta electrons : 18 42394 Charge : 0 42395 Spin multiplicity: 1 42396 Use of symmetry is: off; symmetry adaption is: off 42397 Maximum number of iterations: 30 42398 AO basis - number of functions: 29 42399 number of shells: 11 42400 Convergence on energy requested: 1.00D-06 42401 Convergence on density requested: 1.00D-05 42402 Convergence on gradient requested: 5.00D-04 42403 42404 XC Information 42405 -------------- 42406 Slater Exchange Functional 1.000 local 42407 VWN V Correlation Functional 1.000 local 42408 42409 Grid Information 42410 ---------------- 42411 Grid used for XC integration: medium 42412 Radial quadrature: Mura-Knowles 42413 Angular quadrature: Lebedev. 42414 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 42415 --- ---------- --------- --------- --------- 42416 Kr 1.15 112 5.0 590 42417 Grid pruning is: on 42418 Number of quadrature shells: 112 42419 Spatial weights used: Erf1 42420 42421 Convergence Information 42422 ----------------------- 42423 Convergence aids based upon iterative change in 42424 total energy or number of iterations. 42425 Levelshifting, if invoked, occurs when the 42426 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 42427 DIIS, if invoked, will attempt to extrapolate 42428 using up to (NFOCK): 10 stored Fock matrices. 42429 42430 Damping( 0%) Levelshifting(0.5) DIIS 42431 --------------- ------------------- --------------- 42432 dE on: start ASAP start 42433 dE off: 2 iters 30 iters 30 iters 42434 42435 42436 Screening Tolerance Information 42437 ------------------------------- 42438 Density screening/tol_rho: 1.00D-10 42439 AO Gaussian exp screening on grid/accAOfunc: 14 42440 CD Gaussian exp screening on grid/accCDfunc: 20 42441 XC Gaussian exp screening on grid/accXCfunc: 20 42442 Schwarz screening/accCoul: 1.00D-08 42443 42444 ================================== 42445 === Current Density Functional === 42446 ================================== 42447 42448 1.00000000 SSB-D (M Swart, M Sola, FM Bickelhaupt, J.Chem.Phys. 131, 094103 (2009) doi:10.1063/1.3213193) 42449 42450 Superposition of Atomic Density Guess 42451 ------------------------------------- 42452 42453 Sum of atomic energies: -2751.43658543 42454 42455 Non-variational initial energy 42456 ------------------------------ 42457 42458 Total energy = -2751.436585 42459 1-e energy = -3827.731820 42460 2-e energy = 1076.295235 42461 HOMO = -0.525439 42462 LUMO = 0.441898 42463 42464 Time after variat. SCF: 91.8 42465 Time prior to 1st pass: 91.8 42466 42467 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 42468 Record size in doubles = 12289 No. of grid_pts per rec = 3070 42469 Max. records in memory = 7 Max. recs in file = 253312716 42470 42471 42472 Memory utilization after 1st SCF pass: 42473 Heap Space remaining (MW): 13.02 13016800 42474 Stack Space remaining (MW): 13.11 13106953 42475 42476 convergence iter energy DeltaE RMS-Dens Diis-err time 42477 ---------------- ----- ----------------- --------- --------- --------- ------ 42478 d= 0,ls=0.0,diis 1 -2757.9810416801 -2.76D+03 8.91D-03 1.34D-01 91.9 42479 d= 0,ls=0.0,diis 2 -2757.9821499807 -1.11D-03 4.19D-03 2.37D-03 92.0 42480 d= 0,ls=0.0,diis 3 -2757.9823287342 -1.79D-04 1.71D-03 1.34D-03 92.1 42481 d= 0,ls=0.0,diis 4 -2757.9825256704 -1.97D-04 2.69D-05 2.22D-07 92.2 42482 d= 0,ls=0.0,diis 5 -2757.9825257126 -4.22D-08 3.94D-07 4.23D-11 92.3 42483 42484 42485 Total DFT energy = -2757.982525712619 42486 One electron energy = -3828.630419427478 42487 Coulomb energy = 1170.830212612500 42488 Exchange-Corr. energy = -100.182318897642 42489 Nuclear repulsion energy = 0.000000000000 42490 42491 Numeric. integr. density = 35.999999987465 42492 42493 Total iterative time = 0.6s 42494 42495 42496 42497 DFT Final Molecular Orbital Analysis 42498 ------------------------------------ 42499 42500 Vector 8 Occ=2.000000D+00 E=-7.257541D+00 42501 MO Center= -4.5D-16, -1.8D-16, -2.0D-17, r^2= 9.7D-02 42502 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42503 ----- ------------ --------------- ----- ------------ --------------- 42504 9 1.048267 1 Kr px 6 -0.431410 1 Kr px 42505 10 -0.304275 1 Kr py 42506 42507 Vector 9 Occ=2.000000D+00 E=-7.257541D+00 42508 MO Center= 3.6D-16, -2.9D-16, -1.5D-17, r^2= 9.7D-02 42509 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42510 ----- ------------ --------------- ----- ------------ --------------- 42511 10 1.007433 1 Kr py 7 -0.414605 1 Kr py 42512 9 0.309973 1 Kr px 11 0.290606 1 Kr pz 42513 42514 Vector 10 Occ=2.000000D+00 E=-3.178260D+00 42515 MO Center= 1.3D-18, -1.5D-18, 5.8D-18, r^2= 1.1D-01 42516 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42517 ----- ------------ --------------- ----- ------------ --------------- 42518 20 1.472714 1 Kr dxz 22 -0.771343 1 Kr dyz 42519 19 -0.444558 1 Kr dxy 42520 42521 Vector 11 Occ=2.000000D+00 E=-3.178260D+00 42522 MO Center= -1.3D-17, -1.7D-17, -4.4D-17, r^2= 1.1D-01 42523 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42524 ----- ------------ --------------- ----- ------------ --------------- 42525 22 1.387275 1 Kr dyz 20 0.879056 1 Kr dxz 42526 19 0.456912 1 Kr dxy 42527 42528 Vector 12 Occ=2.000000D+00 E=-3.178260D+00 42529 MO Center= -7.7D-17, 6.8D-18, 3.1D-17, r^2= 1.1D-01 42530 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42531 ----- ------------ --------------- ----- ------------ --------------- 42532 19 1.600690 1 Kr dxy 22 -0.608663 1 Kr dyz 42533 20 0.158523 1 Kr dxz 42534 42535 Vector 13 Occ=2.000000D+00 E=-3.178260D+00 42536 MO Center= 4.6D-18, 4.6D-17, -9.3D-17, r^2= 1.1D-01 42537 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42538 ----- ------------ --------------- ----- ------------ --------------- 42539 21 0.860283 1 Kr dyy 23 -0.848765 1 Kr dzz 42540 22 0.213304 1 Kr dyz 42541 42542 Vector 14 Occ=2.000000D+00 E=-3.178260D+00 42543 MO Center= 1.3D-16, 1.3D-16, 1.5D-16, r^2= 1.1D-01 42544 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42545 ----- ------------ --------------- ----- ------------ --------------- 42546 18 0.988794 1 Kr dxx 23 -0.516029 1 Kr dzz 42547 21 -0.472765 1 Kr dyy 22 -0.183332 1 Kr dyz 42548 42549 Vector 15 Occ=2.000000D+00 E=-8.228324D-01 42550 MO Center= -5.1D-16, -1.0D-16, 2.5D-16, r^2= 8.2D-01 42551 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42552 ----- ------------ --------------- ----- ------------ --------------- 42553 4 0.680657 1 Kr s 3 0.454499 1 Kr s 42554 5 -0.420061 1 Kr s 2 0.172314 1 Kr s 42555 42556 Vector 16 Occ=2.000000D+00 E=-3.489444D-01 42557 MO Center= -4.7D-16, -1.8D-17, -1.1D-16, r^2= 1.2D+00 42558 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42559 ----- ------------ --------------- ----- ------------ --------------- 42560 13 0.706377 1 Kr py 14 0.534638 1 Kr pz 42561 10 0.325557 1 Kr py 11 0.246406 1 Kr pz 42562 16 0.211857 1 Kr py 17 0.160349 1 Kr pz 42563 42564 Vector 17 Occ=2.000000D+00 E=-3.489444D-01 42565 MO Center= -7.9D-16, 2.1D-16, 2.1D-16, r^2= 1.2D+00 42566 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42567 ----- ------------ --------------- ----- ------------ --------------- 42568 14 0.649738 1 Kr pz 13 -0.494177 1 Kr py 42569 12 0.344181 1 Kr px 11 0.299454 1 Kr pz 42570 10 -0.227758 1 Kr py 17 0.194870 1 Kr pz 42571 9 0.158627 1 Kr px 42572 42573 Vector 18 Occ=2.000000D+00 E=-3.489444D-01 42574 MO Center= 1.9D-15, 2.5D-16, 1.5D-16, r^2= 1.2D+00 42575 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42576 ----- ------------ --------------- ----- ------------ --------------- 42577 12 0.816300 1 Kr px 9 0.376219 1 Kr px 42578 14 -0.277188 1 Kr pz 15 0.244826 1 Kr px 42579 13 0.204088 1 Kr py 42580 42581 Vector 19 Occ=0.000000D+00 E= 2.625860D-01 42582 MO Center= 5.0D-14, -1.5D-13, -4.9D-15, r^2= 3.6D+00 42583 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42584 ----- ------------ --------------- ----- ------------ --------------- 42585 16 1.210255 1 Kr py 13 -1.049735 1 Kr py 42586 15 -0.390329 1 Kr px 10 -0.341762 1 Kr py 42587 12 0.338559 1 Kr px 42588 42589 Vector 20 Occ=0.000000D+00 E= 2.625860D-01 42590 MO Center= -1.8D-14, -3.9D-15, -4.4D-14, r^2= 3.6D+00 42591 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42592 ----- ------------ --------------- ----- ------------ --------------- 42593 17 1.167521 1 Kr pz 14 -1.012669 1 Kr pz 42594 15 0.491472 1 Kr px 12 -0.426286 1 Kr px 42595 11 -0.329694 1 Kr pz 42596 42597 Vector 21 Occ=0.000000D+00 E= 2.625860D-01 42598 MO Center= -1.2D-13, -4.0D-14, 5.4D-14, r^2= 3.6D+00 42599 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42600 ----- ------------ --------------- ----- ------------ --------------- 42601 15 1.106737 1 Kr px 12 -0.959946 1 Kr px 42602 17 -0.503953 1 Kr pz 14 0.437112 1 Kr pz 42603 16 0.374076 1 Kr py 13 -0.324461 1 Kr py 42604 9 -0.312530 1 Kr px 42605 42606 Vector 22 Occ=0.000000D+00 E= 2.708330D-01 42607 MO Center= 8.7D-14, 2.0D-13, -4.8D-15, r^2= 2.8D+00 42608 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42609 ----- ------------ --------------- ----- ------------ --------------- 42610 5 3.542987 1 Kr s 4 1.901851 1 Kr s 42611 24 -0.705324 1 Kr dxx 27 -0.705324 1 Kr dyy 42612 29 -0.705324 1 Kr dzz 3 -0.319313 1 Kr s 42613 2 0.191997 1 Kr s 42614 42615 Vector 23 Occ=0.000000D+00 E= 4.443237D-01 42616 MO Center= -9.2D-16, 6.3D-17, -4.6D-16, r^2= 1.2D+00 42617 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42618 ----- ------------ --------------- ----- ------------ --------------- 42619 24 0.949819 1 Kr dxx 29 -0.714909 1 Kr dzz 42620 28 -0.383035 1 Kr dyz 27 -0.234910 1 Kr dyy 42621 18 -0.207960 1 Kr dxx 23 0.156527 1 Kr dzz 42622 25 0.152886 1 Kr dxy 42623 42624 Vector 24 Occ=0.000000D+00 E= 4.443237D-01 42625 MO Center= -1.1D-16, 2.7D-16, -4.5D-17, r^2= 1.2D+00 42626 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42627 ----- ------------ --------------- ----- ------------ --------------- 42628 27 0.971298 1 Kr dyy 29 -0.670940 1 Kr dzz 42629 24 -0.300357 1 Kr dxx 28 -0.290772 1 Kr dyz 42630 25 -0.246007 1 Kr dxy 21 -0.212662 1 Kr dyy 42631 42632 Vector 25 Occ=0.000000D+00 E= 4.443237D-01 42633 MO Center= 5.3D-17, -1.3D-16, -5.2D-16, r^2= 1.2D+00 42634 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42635 ----- ------------ --------------- ----- ------------ --------------- 42636 26 1.689654 1 Kr dxz 25 0.460841 1 Kr dxy 42637 20 -0.369944 1 Kr dxz 42638 42639 Vector 26 Occ=0.000000D+00 E= 4.443237D-01 42640 MO Center= 6.7D-17, -7.2D-16, 2.1D-16, r^2= 1.2D+00 42641 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42642 ----- ------------ --------------- ----- ------------ --------------- 42643 25 1.664966 1 Kr dxy 26 -0.494182 1 Kr dxz 42644 19 -0.364539 1 Kr dxy 28 0.179561 1 Kr dyz 42645 27 0.150212 1 Kr dyy 42646 42647 Vector 27 Occ=0.000000D+00 E= 4.443237D-01 42648 MO Center= -1.2D-16, -7.7D-18, -5.8D-17, r^2= 1.2D+00 42649 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42650 ----- ------------ --------------- ----- ------------ --------------- 42651 28 1.684418 1 Kr dyz 22 -0.368797 1 Kr dyz 42652 29 -0.270450 1 Kr dzz 25 -0.219627 1 Kr dxy 42653 24 0.179467 1 Kr dxx 42654 42655 Vector 28 Occ=0.000000D+00 E= 1.737200D+00 42656 MO Center= 1.7D-16, 4.7D-16, 2.1D-16, r^2= 1.7D+00 42657 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42658 ----- ------------ --------------- ----- ------------ --------------- 42659 5 4.037679 1 Kr s 24 -1.973228 1 Kr dxx 42660 27 -1.973228 1 Kr dyy 29 -1.973228 1 Kr dzz 42661 3 -0.937451 1 Kr s 4 -0.521695 1 Kr s 42662 2 -0.159939 1 Kr s 42663 42664 ----------------------- 42665 Performance information 42666 ----------------------- 42667 42668 Timer overhead = 3.00D-07 seconds/call 42669 42670 Nr. of calls CPU time (s) Wall time (s) GFlops 42671 --------------- ------------------- ------------------------------ ------------------- 42672Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 42673dft: 1-e 5 5 5 0.0 0.0 0.0 2.44E-4 2.46E-4 2.48E-4 4.95E-5 0.0 0.0 0.0 42674dft: gues 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 42675dft: xc 5 5 5 0.55 0.55 0.55 0.56 0.56 0.56 0.11 0.0 0.0 0.0 42676dft:xcrho 45 50 55 3.80E-2 4.10E-2 4.50E-2 3.95E-2 4.15E-2 4.36E-2 7.93E-4 0.0 0.0 0.0 42677dft:tabcd 45 50 55 5.70E-2 5.82E-2 6.00E-2 5.58E-2 5.90E-2 6.17E-2 1.12E-3 0.0 0.0 0.0 42678dft:ebf 45 50 55 3.40E-2 3.75E-2 4.20E-2 3.52E-2 3.69E-2 3.86E-2 7.02E-4 0.0 0.0 0.0 42679dft:excf 45 50 55 2.50E-2 2.77E-2 3.10E-2 2.57E-2 2.72E-2 2.87E-2 5.22E-4 0.0 0.0 0.0 42680dft:diag 6 6 6 1.00E-3 1.75E-3 2.00E-3 8.26E-4 8.26E-4 8.27E-4 1.38E-4 0.0 0.0 0.0 42681dft:vcoul 5 5 5 0.0 0.0 0.0 3.81E-5 4.12E-5 4.34E-5 8.68E-6 0.0 0.0 0.0 42682dft:bld12 5 5 5 9.99E-4 1.25E-3 2.00E-3 6.45E-4 6.45E-4 6.46E-4 1.29E-4 0.0 0.0 0.0 42683dft:diis 5 5 5 9.99E-4 1.25E-3 2.00E-3 2.13E-3 2.13E-3 2.13E-3 4.26E-4 0.0 0.0 0.0 42684dft:fockb 5 5 5 0.55 0.55 0.56 0.56 0.56 0.56 0.11 0.0 0.0 0.0 42685dft:dgemm 41 41 41 0.0 5.00E-4 1.00E-3 1.59E-3 1.65E-3 1.67E-3 4.07E-5 0.0 0.0 0.0 42686dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 4.50E-3 4.50E-3 4.50E-3 4.50E-3 0.0 0.0 0.0 42687dft:scf 1 1 1 0.69 0.69 0.69 0.70 0.70 0.70 0.70 0.0 0.0 0.0 42688dft:total 1 1 1 0.70 0.71 0.71 0.72 0.72 0.72 0.72 0.0 0.0 0.0 42689 42690 The average no. of pstat calls per process was 2.81D+02 42691 with a timing overhead of 8.43D-05s 42692 42693 42694 Task times cpu: 0.7s wall: 0.7s 42695 42696 42697 NWChem Input Module 42698 ------------------- 42699 42700 42701 42702 NWChem DFT Module 42703 ----------------- 42704 42705 42706 42707 42708 Summary of "ao basis" -> "ao basis" (cartesian) 42709 ------------------------------------------------------------------------------ 42710 Tag Description Shells Functions and Types 42711 ---------------- ------------------------------ ------ --------------------- 42712 Kr user specified 11 29 5s4p2d 42713 42714 42715 int_init: cando_txs set to always be F 42716 Caching 1-el integrals 42717 42718 General Information 42719 ------------------- 42720 SCF calculation type: DFT 42721 Wavefunction type: closed shell. 42722 No. of atoms : 1 42723 No. of electrons : 36 42724 Alpha electrons : 18 42725 Beta electrons : 18 42726 Charge : 0 42727 Spin multiplicity: 1 42728 Use of symmetry is: off; symmetry adaption is: off 42729 Maximum number of iterations: 30 42730 This is a Direct SCF calculation. 42731 AO basis - number of functions: 29 42732 number of shells: 11 42733 Convergence on energy requested: 1.00D-06 42734 Convergence on density requested: 1.00D-05 42735 Convergence on gradient requested: 5.00D-04 42736 42737 XC Information 42738 -------------- 42739 Slater Exchange Functional 1.000 local 42740 VWN V Correlation Functional 1.000 local 42741 42742 Range-Separation Parameters 42743 --------------------------- 42744 Alpha : 0.00 42745 Beta : 1.00 42746 Gamma : 0.33 42747 Short-Range HF : T 42748 42749 Grid Information 42750 ---------------- 42751 Grid used for XC integration: medium 42752 Radial quadrature: Mura-Knowles 42753 Angular quadrature: Lebedev. 42754 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 42755 --- ---------- --------- --------- --------- 42756 Kr 1.15 112 5.0 590 42757 Grid pruning is: on 42758 Number of quadrature shells: 112 42759 Spatial weights used: Erf1 42760 42761 Convergence Information 42762 ----------------------- 42763 Convergence aids based upon iterative change in 42764 total energy or number of iterations. 42765 Levelshifting, if invoked, occurs when the 42766 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 42767 DIIS, if invoked, will attempt to extrapolate 42768 using up to (NFOCK): 10 stored Fock matrices. 42769 42770 Damping( 0%) Levelshifting(0.5) DIIS 42771 --------------- ------------------- --------------- 42772 dE on: start ASAP start 42773 dE off: 2 iters 30 iters 30 iters 42774 42775 42776 Screening Tolerance Information 42777 ------------------------------- 42778 Density screening/tol_rho: 1.00D-10 42779 AO Gaussian exp screening on grid/accAOfunc: 14 42780 CD Gaussian exp screening on grid/accCDfunc: 20 42781 XC Gaussian exp screening on grid/accXCfunc: 20 42782 Schwarz screening/accCoul: 1.00D-08 42783 42784 ================================== 42785 === Current Density Functional === 42786 ================================== 42787 42788 0.25000000 Hartree-Fock Exchange 42789 1.00000000 HSE (J Heyd, GE Scuseria, M Ernzerhof, J.Chem.Phys. 118, 8207 (2003) doi:10.1063/1.2204597) 42790 42791 Range-Separation Parameters 42792 --------------------------- 42793 Alpha : 0.00 42794 Beta : 1.00 42795 Gamma : 0.33 42796 Short-Range HF : T 42797 42798 Superposition of Atomic Density Guess 42799 ------------------------------------- 42800 42801 Sum of atomic energies: -2751.43658543 42802 42803 Non-variational initial energy 42804 ------------------------------ 42805 42806 Total energy = -2751.436585 42807 1-e energy = -3827.731820 42808 2-e energy = 1076.295235 42809 HOMO = -0.525439 42810 LUMO = 0.441898 42811 42812 Time after variat. SCF: 92.4 42813 Time prior to 1st pass: 92.4 42814 42815 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 42816 Record size in doubles = 12289 No. of grid_pts per rec = 3070 42817 Max. records in memory = 7 Max. recs in file = 253312716 42818 42819 42820 Memory utilization after 1st SCF pass: 42821 Heap Space remaining (MW): 13.02 13020592 42822 Stack Space remaining (MW): 13.11 13106953 42823 42824 convergence iter energy DeltaE RMS-Dens Diis-err time 42825 ---------------- ----- ----------------- --------- --------- --------- ------ 42826 d= 0,ls=0.0,diis 1 -2753.0088646430 -2.75D+03 7.12D-03 3.86D-01 92.5 42827 d= 0,ls=0.0,diis 2 -2753.0118453796 -2.98D-03 1.91D-03 5.07D-04 92.6 42828 d= 0,ls=0.0,diis 3 -2753.0118965652 -5.12D-05 7.63D-04 2.09D-04 92.7 42829 d= 0,ls=0.0,diis 4 -2753.0119297622 -3.32D-05 4.77D-05 2.28D-06 92.8 42830 d= 0,ls=0.0,diis 5 -2753.0119299395 -1.77D-07 4.10D-07 1.38D-10 92.8 42831 42832 42833 Total DFT energy = -2753.011929939518 42834 One electron energy = -3827.815451344673 42835 Coulomb energy = 1169.958536286772 42836 Exchange-Corr. energy = -95.155014881618 42837 Nuclear repulsion energy = 0.000000000000 42838 42839 Numeric. integr. density = 35.999999987182 42840 42841 Total iterative time = 0.4s 42842 42843 42844 42845 DFT Final Molecular Orbital Analysis 42846 ------------------------------------ 42847 42848 Vector 8 Occ=2.000000D+00 E=-7.415219D+00 42849 MO Center= 1.9D-16, -3.0D-16, -5.1D-17, r^2= 9.7D-02 42850 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42851 ----- ------------ --------------- ----- ------------ --------------- 42852 10 1.049149 1 Kr py 7 -0.432832 1 Kr py 42853 11 0.231213 1 Kr pz 9 -0.190464 1 Kr px 42854 42855 Vector 9 Occ=2.000000D+00 E=-7.415219D+00 42856 MO Center= 6.3D-17, -3.6D-17, 2.9D-17, r^2= 9.7D-02 42857 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42858 ----- ------------ --------------- ----- ------------ --------------- 42859 11 0.955781 1 Kr pz 9 0.512956 1 Kr px 42860 8 -0.394312 1 Kr pz 6 -0.211622 1 Kr px 42861 42862 Vector 10 Occ=2.000000D+00 E=-3.247299D+00 42863 MO Center= -6.1D-17, -8.6D-17, -4.7D-17, r^2= 1.1D-01 42864 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42865 ----- ------------ --------------- ----- ------------ --------------- 42866 22 1.660433 1 Kr dyz 19 0.242022 1 Kr dxy 42867 20 0.204312 1 Kr dxz 18 0.186599 1 Kr dxx 42868 42869 Vector 11 Occ=2.000000D+00 E=-3.247299D+00 42870 MO Center= 3.2D-17, 1.2D-17, 8.4D-18, r^2= 1.1D-01 42871 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42872 ----- ------------ --------------- ----- ------------ --------------- 42873 23 0.892817 1 Kr dzz 18 -0.793207 1 Kr dxx 42874 22 0.301247 1 Kr dyz 42875 42876 Vector 12 Occ=2.000000D+00 E=-3.247299D+00 42877 MO Center= -9.2D-17, 1.4D-16, 5.9D-18, r^2= 1.1D-01 42878 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42879 ----- ------------ --------------- ----- ------------ --------------- 42880 19 1.211961 1 Kr dxy 21 -0.623288 1 Kr dyy 42881 20 -0.535228 1 Kr dxz 18 0.340807 1 Kr dxx 42882 23 0.282481 1 Kr dzz 22 -0.199736 1 Kr dyz 42883 42884 Vector 13 Occ=2.000000D+00 E=-3.247299D+00 42885 MO Center= 6.5D-17, 1.1D-16, 6.3D-18, r^2= 1.1D-01 42886 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42887 ----- ------------ --------------- ----- ------------ --------------- 42888 19 0.906101 1 Kr dxy 21 0.757303 1 Kr dyy 42889 20 -0.632841 1 Kr dxz 18 -0.445329 1 Kr dxx 42890 23 -0.311974 1 Kr dzz 42891 42892 Vector 14 Occ=2.000000D+00 E=-3.247299D+00 42893 MO Center= -6.0D-17, 4.3D-18, 2.4D-17, r^2= 1.1D-01 42894 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42895 ----- ------------ --------------- ----- ------------ --------------- 42896 20 1.495078 1 Kr dxz 19 0.784135 1 Kr dxy 42897 22 -0.268577 1 Kr dyz 42898 42899 Vector 15 Occ=2.000000D+00 E=-8.635560D-01 42900 MO Center= 2.9D-16, 2.1D-17, -9.6D-17, r^2= 8.2D-01 42901 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42902 ----- ------------ --------------- ----- ------------ --------------- 42903 4 0.676269 1 Kr s 3 0.476694 1 Kr s 42904 5 -0.429264 1 Kr s 2 0.172642 1 Kr s 42905 42906 Vector 16 Occ=2.000000D+00 E=-3.592957D-01 42907 MO Center= 1.2D-16, 2.1D-16, 1.2D-15, r^2= 1.2D+00 42908 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42909 ----- ------------ --------------- ----- ------------ --------------- 42910 14 0.762430 1 Kr pz 12 -0.445023 1 Kr px 42911 11 0.354832 1 Kr pz 17 0.231947 1 Kr pz 42912 9 -0.207112 1 Kr px 42913 42914 Vector 17 Occ=2.000000D+00 E=-3.592957D-01 42915 MO Center= 2.6D-17, -2.3D-16, -9.6D-17, r^2= 1.2D+00 42916 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42917 ----- ------------ --------------- ----- ------------ --------------- 42918 13 0.881901 1 Kr py 10 0.410433 1 Kr py 42919 16 0.268293 1 Kr py 42920 42921 Vector 18 Occ=2.000000D+00 E=-3.592957D-01 42922 MO Center= -5.7D-19, -1.5D-16, -2.8D-16, r^2= 1.2D+00 42923 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42924 ----- ------------ --------------- ----- ------------ --------------- 42925 12 0.762744 1 Kr px 14 0.443663 1 Kr pz 42926 9 0.354978 1 Kr px 15 0.232043 1 Kr px 42927 11 0.206479 1 Kr pz 42928 42929 Vector 19 Occ=0.000000D+00 E= 2.768784D-01 42930 MO Center= -2.3D-14, 3.4D-15, -5.8D-16, r^2= 3.6D+00 42931 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42932 ----- ------------ --------------- ----- ------------ --------------- 42933 15 1.252665 1 Kr px 12 -1.089144 1 Kr px 42934 9 -0.357580 1 Kr px 16 -0.212043 1 Kr py 42935 13 0.184364 1 Kr py 42936 42937 Vector 20 Occ=0.000000D+00 E= 2.768784D-01 42938 MO Center= 1.4D-14, 6.8D-14, -5.0D-14, r^2= 3.6D+00 42939 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42940 ----- ------------ --------------- ----- ------------ --------------- 42941 16 1.016749 1 Kr py 13 -0.884024 1 Kr py 42942 17 -0.735915 1 Kr pz 14 0.639850 1 Kr pz 42943 10 -0.290236 1 Kr py 11 0.210071 1 Kr pz 42944 15 0.204513 1 Kr px 12 -0.177816 1 Kr px 42945 42946 Vector 21 Occ=0.000000D+00 E= 2.768784D-01 42947 MO Center= -4.8D-15, -4.4D-14, -6.1D-14, r^2= 3.6D+00 42948 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42949 ----- ------------ --------------- ----- ------------ --------------- 42950 17 1.035646 1 Kr pz 14 -0.900454 1 Kr pz 42951 16 0.733781 1 Kr py 13 -0.637994 1 Kr py 42952 11 -0.295630 1 Kr pz 10 -0.209462 1 Kr py 42953 42954 Vector 22 Occ=0.000000D+00 E= 2.812048D-01 42955 MO Center= 1.3D-14, -2.8D-14, 1.1D-13, r^2= 2.8D+00 42956 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42957 ----- ------------ --------------- ----- ------------ --------------- 42958 5 3.533291 1 Kr s 4 1.902527 1 Kr s 42959 24 -0.700942 1 Kr dxx 27 -0.700942 1 Kr dyy 42960 29 -0.700942 1 Kr dzz 3 -0.309901 1 Kr s 42961 2 0.192841 1 Kr s 42962 42963 Vector 23 Occ=0.000000D+00 E= 4.747164D-01 42964 MO Center= -4.7D-17, 6.6D-17, -2.7D-16, r^2= 1.2D+00 42965 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42966 ----- ------------ --------------- ----- ------------ --------------- 42967 26 1.568418 1 Kr dxz 25 -0.645155 1 Kr dxy 42968 28 -0.465293 1 Kr dyz 20 -0.349137 1 Kr dxz 42969 42970 Vector 24 Occ=0.000000D+00 E= 4.747164D-01 42971 MO Center= 3.3D-16, -1.2D-16, 2.7D-18, r^2= 1.2D+00 42972 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42973 ----- ------------ --------------- ----- ------------ --------------- 42974 24 0.889310 1 Kr dxx 27 -0.866290 1 Kr dyy 42975 18 -0.197964 1 Kr dxx 21 0.192840 1 Kr dyy 42976 25 -0.158522 1 Kr dxy 42977 42978 Vector 25 Occ=0.000000D+00 E= 4.747164D-01 42979 MO Center= 8.0D-17, 2.2D-16, -2.2D-16, r^2= 1.2D+00 42980 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42981 ----- ------------ --------------- ----- ------------ --------------- 42982 28 1.684508 1 Kr dyz 22 -0.374979 1 Kr dyz 42983 26 0.370371 1 Kr dxz 25 -0.325369 1 Kr dxy 42984 42985 Vector 26 Occ=0.000000D+00 E= 4.747164D-01 42986 MO Center= 1.2D-16, 1.2D-16, -2.4D-16, r^2= 1.2D+00 42987 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42988 ----- ------------ --------------- ----- ------------ --------------- 42989 29 1.011851 1 Kr dzz 27 -0.523976 1 Kr dyy 42990 24 -0.487875 1 Kr dxx 23 -0.225242 1 Kr dzz 42991 28 0.187997 1 Kr dyz 42992 42993 Vector 27 Occ=0.000000D+00 E= 4.747164D-01 42994 MO Center= 1.1D-16, -1.4D-16, -6.6D-17, r^2= 1.2D+00 42995 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42996 ----- ------------ --------------- ----- ------------ --------------- 42997 25 1.601294 1 Kr dxy 26 0.713132 1 Kr dxz 42998 19 -0.356455 1 Kr dxy 28 0.163061 1 Kr dyz 42999 20 -0.158746 1 Kr dxz 43000 43001 Vector 28 Occ=0.000000D+00 E= 1.775641D+00 43002 MO Center= 2.1D-16, -1.9D-17, 1.8D-16, r^2= 1.7D+00 43003 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43004 ----- ------------ --------------- ----- ------------ --------------- 43005 5 4.044679 1 Kr s 24 -1.974348 1 Kr dxx 43006 27 -1.974348 1 Kr dyy 29 -1.974348 1 Kr dzz 43007 3 -0.947243 1 Kr s 4 -0.513991 1 Kr s 43008 2 -0.160430 1 Kr s 43009 43010 ----------------------- 43011 Performance information 43012 ----------------------- 43013 43014 Timer overhead = 2.00D-07 seconds/call 43015 43016 Nr. of calls CPU time (s) Wall time (s) GFlops 43017 --------------- ------------------- ------------------------------ ------------------- 43018Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 43019dft: 1-e 5 5 5 0.0 0.0 0.0 2.47E-4 2.48E-4 2.48E-4 4.96E-5 0.0 0.0 0.0 43020dft: gues 1 1 1 6.00E-2 6.10E-2 6.20E-2 6.37E-2 6.37E-2 6.37E-2 6.37E-2 0.0 0.0 0.0 43021dft: xc 5 5 5 0.43 0.43 0.43 0.43 0.43 0.43 8.63E-2 0.0 0.0 0.0 43022dft:xcrho 45 50 60 4.20E-2 4.52E-2 4.70E-2 3.91E-2 4.10E-2 4.28E-2 7.13E-4 0.0 0.0 0.0 43023dft:tabcd 45 50 60 5.10E-2 5.70E-2 6.00E-2 5.52E-2 5.80E-2 6.05E-2 1.01E-3 0.0 0.0 0.0 43024dft:ebf 45 50 60 2.90E-2 3.20E-2 3.50E-2 3.50E-2 3.68E-2 3.88E-2 6.47E-4 0.0 0.0 0.0 43025dft:excf 45 50 60 3.10E-2 3.62E-2 4.10E-2 3.48E-2 3.68E-2 3.91E-2 6.51E-4 0.0 0.0 0.0 43026dft:diag 6 6 6 0.0 0.0 0.0 8.15E-4 8.16E-4 8.17E-4 1.36E-4 0.0 0.0 0.0 43027dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.91E-5 4.22E-5 8.44E-6 0.0 0.0 0.0 43028dft:bld12 5 5 5 0.0 0.0 0.0 6.24E-4 6.26E-4 6.26E-4 1.25E-4 0.0 0.0 0.0 43029dft:diis 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.11E-3 2.11E-3 2.11E-3 4.22E-4 0.0 0.0 0.0 43030dft:fockb 5 5 5 0.43 0.43 0.43 0.43 0.43 0.43 8.64E-2 0.0 0.0 0.0 43031dft:dgemm 41 41 41 0.0 0.0 0.0 1.59E-3 1.63E-3 1.65E-3 4.02E-5 0.0 0.0 0.0 43032dft:scfen 1 1 1 2.00E-3 3.75E-3 5.00E-3 4.47E-3 4.47E-3 4.47E-3 4.47E-3 0.0 0.0 0.0 43033dft:scf 1 1 1 0.50 0.50 0.50 0.51 0.51 0.51 0.51 0.0 0.0 0.0 43034dft:total 1 1 1 0.51 0.51 0.52 0.52 0.52 0.52 0.52 0.0 0.0 0.0 43035 43036 The average no. of pstat calls per process was 2.81D+02 43037 with a timing overhead of 5.62D-05s 43038 43039 43040 Task times cpu: 0.5s wall: 0.5s 43041 43042 43043 NWChem Input Module 43044 ------------------- 43045 43046 43047 43048 NWChem DFT Module 43049 ----------------- 43050 43051 43052 43053 43054 Summary of "ao basis" -> "ao basis" (cartesian) 43055 ------------------------------------------------------------------------------ 43056 Tag Description Shells Functions and Types 43057 ---------------- ------------------------------ ------ --------------------- 43058 Kr user specified 11 29 5s4p2d 43059 43060 43061 int_init: cando_txs set to always be F 43062 Caching 1-el integrals 43063 43064 General Information 43065 ------------------- 43066 SCF calculation type: DFT 43067 Wavefunction type: closed shell. 43068 No. of atoms : 1 43069 No. of electrons : 36 43070 Alpha electrons : 18 43071 Beta electrons : 18 43072 Charge : 0 43073 Spin multiplicity: 1 43074 Use of symmetry is: off; symmetry adaption is: off 43075 Maximum number of iterations: 30 43076 This is a Direct SCF calculation. 43077 AO basis - number of functions: 29 43078 number of shells: 11 43079 Convergence on energy requested: 1.00D-06 43080 Convergence on density requested: 1.00D-05 43081 Convergence on gradient requested: 5.00D-04 43082 43083 XC Information 43084 -------------- 43085 Slater Exchange Functional 1.000 local 43086 VWN V Correlation Functional 1.000 local 43087 43088 Range-Separation Parameters 43089 --------------------------- 43090 Alpha : 0.00 43091 Beta : 0.34 43092 Gamma : 1.52 43093 Short-Range HF : F 43094 43095 Grid Information 43096 ---------------- 43097 Grid used for XC integration: medium 43098 Radial quadrature: Mura-Knowles 43099 Angular quadrature: Lebedev. 43100 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 43101 --- ---------- --------- --------- --------- 43102 Kr 1.15 112 5.0 590 43103 Grid pruning is: on 43104 Number of quadrature shells: 112 43105 Spatial weights used: Erf1 43106 43107 Convergence Information 43108 ----------------------- 43109 Convergence aids based upon iterative change in 43110 total energy or number of iterations. 43111 Levelshifting, if invoked, occurs when the 43112 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 43113 DIIS, if invoked, will attempt to extrapolate 43114 using up to (NFOCK): 10 stored Fock matrices. 43115 43116 Damping( 0%) Levelshifting(0.5) DIIS 43117 --------------- ------------------- --------------- 43118 dE on: start ASAP start 43119 dE off: 2 iters 30 iters 30 iters 43120 43121 43122 Screening Tolerance Information 43123 ------------------------------- 43124 Density screening/tol_rho: 1.00D-10 43125 AO Gaussian exp screening on grid/accAOfunc: 14 43126 CD Gaussian exp screening on grid/accCDfunc: 20 43127 XC Gaussian exp screening on grid/accXCfunc: 20 43128 Schwarz screening/accCoul: 1.00D-08 43129 43130 ================================== 43131 === Current Density Functional === 43132 ================================== 43133 43134 1.00000000 Hartree-Fock Exchange 43135 1.00000000 CAM-S12g (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) 43136 GRIMME D3 Correction type 43137 1.00000000 C6 coefficient 43138 0.86124355 C8 coefficient 43139 1.20250451 Cr,6 coefficient 43140 1.00000000 Cr,8 coefficient 43141 14.00000000 Alpha damping parameter 43142 43143 Range-Separation Parameters 43144 --------------------------- 43145 Alpha : 0.00 43146 Beta : 0.34 43147 Gamma : 1.52 43148 Short-Range HF : F 43149 43150 Superposition of Atomic Density Guess 43151 ------------------------------------- 43152 43153 Sum of atomic energies: -2751.43658543 43154 43155 Non-variational initial energy 43156 ------------------------------ 43157 43158 Total energy = -2751.436585 43159 1-e energy = -3827.731820 43160 2-e energy = 1076.295235 43161 HOMO = -0.525439 43162 LUMO = 0.441898 43163 43164 Time after variat. SCF: 92.9 43165 Time prior to 1st pass: 92.9 43166 43167 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 43168 Record size in doubles = 12289 No. of grid_pts per rec = 3070 43169 Max. records in memory = 7 Max. recs in file = 253312716 43170 43171 43172 Memory utilization after 1st SCF pass: 43173 Heap Space remaining (MW): 13.02 13020592 43174 Stack Space remaining (MW): 13.11 13106953 43175 43176 convergence iter energy DeltaE RMS-Dens Diis-err time 43177 ---------------- ----- ----------------- --------- --------- --------- ------ 43178 d= 0,ls=0.0,diis 1 -2753.2834235635 -2.75D+03 6.58D-03 3.33D-01 93.0 43179 d= 0,ls=0.0,diis 2 -2753.2859604286 -2.54D-03 9.79D-04 2.27D-04 93.1 43180 d= 0,ls=0.0,diis 3 -2753.2859864778 -2.60D-05 3.11D-04 3.54D-05 93.2 43181 d= 0,ls=0.0,diis 4 -2753.2859913014 -4.82D-06 4.33D-05 1.21D-06 93.3 43182 d= 0,ls=0.0,diis 5 -2753.2859914279 -1.26D-07 1.45D-06 1.07D-09 93.4 43183 43184 43185 Total DFT energy = -2753.285991427884 43186 One electron energy = -3827.831849061925 43187 Coulomb energy = 1169.976935466883 43188 Exchange-Corr. energy = -95.431077832842 43189 Nuclear repulsion energy = 0.000000000000 43190 43191 Numeric. integr. density = 35.999999987466 43192 43193 Total iterative time = 0.4s 43194 43195 43196 43197 DFT Final Molecular Orbital Analysis 43198 ------------------------------------ 43199 43200 Vector 8 Occ=2.000000D+00 E=-7.437619D+00 43201 MO Center= -2.3D-16, -3.3D-17, -1.0D-16, r^2= 9.7D-02 43202 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43203 ----- ------------ --------------- ----- ------------ --------------- 43204 9 0.855370 1 Kr px 11 -0.539043 1 Kr pz 43205 10 -0.409545 1 Kr py 6 -0.352969 1 Kr px 43206 8 0.222436 1 Kr pz 7 0.168999 1 Kr py 43207 43208 Vector 9 Occ=2.000000D+00 E=-7.437619D+00 43209 MO Center= -6.6D-17, -1.3D-16, 1.5D-17, r^2= 9.7D-02 43210 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43211 ----- ------------ --------------- ----- ------------ --------------- 43212 11 0.947639 1 Kr pz 9 0.504181 1 Kr px 43213 8 -0.391044 1 Kr pz 6 -0.208051 1 Kr px 43214 10 -0.194255 1 Kr py 43215 43216 Vector 10 Occ=2.000000D+00 E=-3.317582D+00 43217 MO Center= 4.4D-17, 7.1D-17, 1.9D-17, r^2= 1.1D-01 43218 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43219 ----- ------------ --------------- ----- ------------ --------------- 43220 18 0.944625 1 Kr dxx 21 -0.740502 1 Kr dyy 43221 23 -0.204122 1 Kr dzz 43222 43223 Vector 11 Occ=2.000000D+00 E=-3.317582D+00 43224 MO Center= 2.5D-17, 2.2D-17, -2.8D-19, r^2= 1.1D-01 43225 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43226 ----- ------------ --------------- ----- ------------ --------------- 43227 23 0.972909 1 Kr dzz 21 -0.663229 1 Kr dyy 43228 18 -0.309679 1 Kr dxx 43229 43230 Vector 12 Occ=2.000000D+00 E=-3.317582D+00 43231 MO Center= 5.6D-18, 5.2D-17, 1.2D-16, r^2= 1.1D-01 43232 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43233 ----- ------------ --------------- ----- ------------ --------------- 43234 22 1.533058 1 Kr dyz 20 0.732505 1 Kr dxz 43235 19 -0.278963 1 Kr dxy 43236 43237 Vector 13 Occ=2.000000D+00 E=-3.317582D+00 43238 MO Center= -4.5D-18, -9.8D-18, -3.9D-17, r^2= 1.1D-01 43239 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43240 ----- ------------ --------------- ----- ------------ --------------- 43241 20 1.514918 1 Kr dxz 22 -0.628464 1 Kr dyz 43242 19 0.524127 1 Kr dxy 43243 43244 Vector 14 Occ=2.000000D+00 E=-3.317582D+00 43245 MO Center= -9.4D-17, 1.4D-17, -2.5D-17, r^2= 1.1D-01 43246 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43247 ----- ------------ --------------- ----- ------------ --------------- 43248 19 1.616206 1 Kr dxy 22 0.468419 1 Kr dyz 43249 20 -0.364847 1 Kr dxz 43250 43251 Vector 15 Occ=2.000000D+00 E=-9.427593D-01 43252 MO Center= -5.9D-18, 1.3D-16, -6.5D-17, r^2= 8.3D-01 43253 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43254 ----- ------------ --------------- ----- ------------ --------------- 43255 4 0.665063 1 Kr s 3 0.469918 1 Kr s 43256 5 -0.438463 1 Kr s 2 0.172244 1 Kr s 43257 43258 Vector 16 Occ=2.000000D+00 E=-4.173122D-01 43259 MO Center= 2.8D-16, 4.9D-16, 4.3D-16, r^2= 1.2D+00 43260 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43261 ----- ------------ --------------- ----- ------------ --------------- 43262 12 0.748847 1 Kr px 13 0.473088 1 Kr py 43263 9 0.348622 1 Kr px 15 0.224617 1 Kr px 43264 10 0.220244 1 Kr py 43265 43266 Vector 17 Occ=2.000000D+00 E=-4.173122D-01 43267 MO Center= 1.2D-15, -6.6D-16, -3.0D-16, r^2= 1.2D+00 43268 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43269 ----- ------------ --------------- ----- ------------ --------------- 43270 13 0.748976 1 Kr py 12 -0.472838 1 Kr px 43271 10 0.348682 1 Kr py 16 0.224655 1 Kr py 43272 9 -0.220127 1 Kr px 43273 43274 Vector 18 Occ=2.000000D+00 E=-4.173122D-01 43275 MO Center= 1.5D-15, 6.2D-16, -1.3D-16, r^2= 1.2D+00 43276 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43277 ----- ------------ --------------- ----- ------------ --------------- 43278 14 0.885615 1 Kr pz 11 0.412294 1 Kr pz 43279 17 0.265640 1 Kr pz 43280 43281 Vector 19 Occ=0.000000D+00 E= 3.174293D-01 43282 MO Center= -3.7D-14, 3.0D-15, 1.1D-14, r^2= 3.6D+00 43283 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43284 ----- ------------ --------------- ----- ------------ --------------- 43285 15 1.212582 1 Kr px 12 -1.051790 1 Kr px 43286 17 -0.374189 1 Kr pz 9 -0.345160 1 Kr px 43287 14 0.324571 1 Kr pz 43288 43289 Vector 20 Occ=0.000000D+00 E= 3.174293D-01 43290 MO Center= -2.2D-14, -1.4D-14, -7.0D-14, r^2= 3.6D+00 43291 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43292 ----- ------------ --------------- ----- ------------ --------------- 43293 17 1.188095 1 Kr pz 14 -1.030549 1 Kr pz 43294 15 0.384992 1 Kr px 11 -0.338190 1 Kr pz 43295 12 -0.333941 1 Kr px 16 0.242873 1 Kr py 43296 13 -0.210668 1 Kr py 43297 43298 Vector 21 Occ=0.000000D+00 E= 3.174293D-01 43299 MO Center= 6.2D-16, 4.6D-14, -9.8D-15, r^2= 3.6D+00 43300 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43301 ----- ------------ --------------- ----- ------------ --------------- 43302 16 1.245546 1 Kr py 13 -1.080383 1 Kr py 43303 10 -0.354544 1 Kr py 17 -0.259208 1 Kr pz 43304 14 0.224836 1 Kr pz 43305 43306 Vector 22 Occ=0.000000D+00 E= 3.254185D-01 43307 MO Center= 5.8D-14, -3.4D-14, 6.8D-14, r^2= 2.8D+00 43308 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43309 ----- ------------ --------------- ----- ------------ --------------- 43310 5 3.573967 1 Kr s 4 1.900744 1 Kr s 43311 24 -0.722165 1 Kr dxx 27 -0.722165 1 Kr dyy 43312 29 -0.722165 1 Kr dzz 3 -0.316831 1 Kr s 43313 2 0.192151 1 Kr s 43314 43315 Vector 23 Occ=0.000000D+00 E= 5.270831D-01 43316 MO Center= -1.4D-15, -2.5D-16, -4.2D-16, r^2= 1.2D+00 43317 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43318 ----- ------------ --------------- ----- ------------ --------------- 43319 25 1.693732 1 Kr dxy 28 0.497213 1 Kr dyz 43320 19 -0.376326 1 Kr dxy 43321 43322 Vector 24 Occ=0.000000D+00 E= 5.270831D-01 43323 MO Center= -7.2D-17, -3.3D-16, 2.4D-16, r^2= 1.2D+00 43324 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43325 ----- ------------ --------------- ----- ------------ --------------- 43326 28 1.693664 1 Kr dyz 25 -0.497302 1 Kr dxy 43327 22 -0.376311 1 Kr dyz 43328 43329 Vector 25 Occ=0.000000D+00 E= 5.270831D-01 43330 MO Center= -1.9D-15, 2.0D-17, 1.6D-16, r^2= 1.2D+00 43331 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43332 ----- ------------ --------------- ----- ------------ --------------- 43333 26 1.765128 1 Kr dxz 20 -0.392189 1 Kr dxz 43334 43335 Vector 26 Occ=0.000000D+00 E= 5.270831D-01 43336 MO Center= -6.0D-18, 2.5D-19, 2.5D-16, r^2= 1.2D+00 43337 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43338 ----- ------------ --------------- ----- ------------ --------------- 43339 29 -0.907056 1 Kr dzz 24 0.855966 1 Kr dxx 43340 23 0.201536 1 Kr dzz 18 -0.190185 1 Kr dxx 43341 43342 Vector 27 Occ=0.000000D+00 E= 5.270831D-01 43343 MO Center= -4.7D-17, -5.8D-16, 2.2D-16, r^2= 1.2D+00 43344 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43345 ----- ------------ --------------- ----- ------------ --------------- 43346 27 1.017881 1 Kr dyy 24 -0.553185 1 Kr dxx 43347 29 -0.464696 1 Kr dzz 21 -0.226160 1 Kr dyy 43348 43349 Vector 28 Occ=0.000000D+00 E= 1.843518D+00 43350 MO Center= 2.1D-16, -1.0D-17, 1.3D-16, r^2= 1.7D+00 43351 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43352 ----- ------------ --------------- ----- ------------ --------------- 43353 5 4.009322 1 Kr s 24 -1.967642 1 Kr dxx 43354 27 -1.967642 1 Kr dyy 29 -1.967642 1 Kr dzz 43355 3 -0.937355 1 Kr s 4 -0.538527 1 Kr s 43356 2 -0.164234 1 Kr s 43357 43358 ----------------------- 43359 Performance information 43360 ----------------------- 43361 43362 Timer overhead = 1.00D-07 seconds/call 43363 43364 Nr. of calls CPU time (s) Wall time (s) GFlops 43365 --------------- ------------------- ------------------------------ ------------------- 43366Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 43367dft: 1-e 5 5 5 0.0 0.0 0.0 2.46E-4 2.48E-4 2.51E-4 5.02E-5 0.0 0.0 0.0 43368dft: gues 1 1 1 6.20E-2 6.22E-2 6.30E-2 6.40E-2 6.40E-2 6.40E-2 6.40E-2 0.0 0.0 0.0 43369dft: xc 5 5 5 0.41 0.42 0.42 0.42 0.42 0.42 8.43E-2 0.0 0.0 0.0 43370dft:xcrho 40 50 55 3.80E-2 3.97E-2 4.20E-2 3.72E-2 4.02E-2 4.37E-2 7.94E-4 0.0 0.0 0.0 43371dft:tabcd 40 50 55 5.50E-2 5.65E-2 5.80E-2 5.47E-2 5.68E-2 5.90E-2 1.07E-3 0.0 0.0 0.0 43372dft:ebf 40 50 55 3.10E-2 3.42E-2 3.70E-2 3.53E-2 3.61E-2 3.76E-2 6.83E-4 0.0 0.0 0.0 43373dft:excf 40 50 55 3.00E-2 3.30E-2 3.50E-2 3.11E-2 3.25E-2 3.38E-2 6.15E-4 0.0 0.0 0.0 43374dft:diag 6 6 6 0.0 0.0 0.0 8.21E-4 8.23E-4 8.24E-4 1.37E-4 0.0 0.0 0.0 43375dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.90E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 43376dft:bld12 5 5 5 0.0 0.0 0.0 6.32E-4 6.33E-4 6.34E-4 1.27E-4 0.0 0.0 0.0 43377dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 2.14E-3 2.14E-3 2.14E-3 4.28E-4 0.0 0.0 0.0 43378dft:fockb 5 5 5 0.42 0.42 0.42 0.42 0.42 0.42 8.44E-2 0.0 0.0 0.0 43379dft:dgemm 41 41 41 1.00E-3 1.75E-3 2.00E-3 1.60E-3 1.65E-3 1.67E-3 4.07E-5 0.0 0.0 0.0 43380dft:scfen 1 1 1 2.00E-3 2.50E-3 4.00E-3 4.47E-3 4.56E-3 4.59E-3 4.59E-3 0.0 0.0 0.0 43381dft:scf 1 1 1 0.49 0.49 0.50 0.50 0.50 0.50 0.50 0.0 0.0 0.0 43382dft:total 1 1 1 0.50 0.51 0.51 0.52 0.52 0.52 0.52 0.0 0.0 0.0 43383 43384 The average no. of pstat calls per process was 2.81D+02 43385 with a timing overhead of 2.81D-05s 43386 43387 43388 Task times cpu: 0.5s wall: 0.5s 43389 43390 43391 NWChem Input Module 43392 ------------------- 43393 43394 43395 43396 NWChem DFT Module 43397 ----------------- 43398 43399 43400 43401 43402 Summary of "ao basis" -> "ao basis" (cartesian) 43403 ------------------------------------------------------------------------------ 43404 Tag Description Shells Functions and Types 43405 ---------------- ------------------------------ ------ --------------------- 43406 Kr user specified 11 29 5s4p2d 43407 43408 43409 int_init: cando_txs set to always be F 43410 Caching 1-el integrals 43411 43412 General Information 43413 ------------------- 43414 SCF calculation type: DFT 43415 Wavefunction type: closed shell. 43416 No. of atoms : 1 43417 No. of electrons : 36 43418 Alpha electrons : 18 43419 Beta electrons : 18 43420 Charge : 0 43421 Spin multiplicity: 1 43422 Use of symmetry is: off; symmetry adaption is: off 43423 Maximum number of iterations: 30 43424 This is a Direct SCF calculation. 43425 AO basis - number of functions: 29 43426 number of shells: 11 43427 Convergence on energy requested: 1.00D-06 43428 Convergence on density requested: 1.00D-05 43429 Convergence on gradient requested: 5.00D-04 43430 43431 XC Information 43432 -------------- 43433 Slater Exchange Functional 1.000 local 43434 VWN V Correlation Functional 1.000 local 43435 43436 Range-Separation Parameters 43437 --------------------------- 43438 Alpha : 0.25 43439 Beta : 0.11 43440 Gamma : 0.49 43441 Short-Range HF : F 43442 43443 Grid Information 43444 ---------------- 43445 Grid used for XC integration: medium 43446 Radial quadrature: Mura-Knowles 43447 Angular quadrature: Lebedev. 43448 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 43449 --- ---------- --------- --------- --------- 43450 Kr 1.15 112 5.0 590 43451 Grid pruning is: on 43452 Number of quadrature shells: 112 43453 Spatial weights used: Erf1 43454 43455 Convergence Information 43456 ----------------------- 43457 Convergence aids based upon iterative change in 43458 total energy or number of iterations. 43459 Levelshifting, if invoked, occurs when the 43460 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 43461 DIIS, if invoked, will attempt to extrapolate 43462 using up to (NFOCK): 10 stored Fock matrices. 43463 43464 Damping( 0%) Levelshifting(0.5) DIIS 43465 --------------- ------------------- --------------- 43466 dE on: start ASAP start 43467 dE off: 2 iters 30 iters 30 iters 43468 43469 43470 Screening Tolerance Information 43471 ------------------------------- 43472 Density screening/tol_rho: 1.00D-10 43473 AO Gaussian exp screening on grid/accAOfunc: 14 43474 CD Gaussian exp screening on grid/accCDfunc: 20 43475 XC Gaussian exp screening on grid/accXCfunc: 20 43476 Schwarz screening/accCoul: 1.00D-08 43477 43478 ================================== 43479 === Current Density Functional === 43480 ================================== 43481 43482 1.00000000 Hartree-Fock Exchange 43483 1.00000000 CAM-S12h (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) 43484 GRIMME D3 Correction type 43485 1.00000000 C6 coefficient 43486 0.37999939 C8 coefficient 43487 1.08034183 Cr,6 coefficient 43488 1.00000000 Cr,8 coefficient 43489 14.00000000 Alpha damping parameter 43490 43491 Range-Separation Parameters 43492 --------------------------- 43493 Alpha : 0.25 43494 Beta : 0.11 43495 Gamma : 0.49 43496 Short-Range HF : F 43497 43498 Superposition of Atomic Density Guess 43499 ------------------------------------- 43500 43501 Sum of atomic energies: -2751.43658543 43502 43503 Non-variational initial energy 43504 ------------------------------ 43505 43506 Total energy = -2751.436585 43507 1-e energy = -3827.731820 43508 2-e energy = 1076.295235 43509 HOMO = -0.525439 43510 LUMO = 0.441898 43511 43512 Time after variat. SCF: 93.4 43513 Time prior to 1st pass: 93.4 43514 43515 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 43516 Record size in doubles = 12289 No. of grid_pts per rec = 3070 43517 Max. records in memory = 7 Max. recs in file = 253312716 43518 43519 43520 Memory utilization after 1st SCF pass: 43521 Heap Space remaining (MW): 13.02 13020592 43522 Stack Space remaining (MW): 13.11 13106953 43523 43524 convergence iter energy DeltaE RMS-Dens Diis-err time 43525 ---------------- ----- ----------------- --------- --------- --------- ------ 43526 d= 0,ls=0.0,diis 1 -2753.1450906932 -2.75D+03 4.69D-03 1.45D-01 93.5 43527 d= 0,ls=0.0,diis 2 -2753.1469402509 -1.85D-03 7.09D-04 1.56D-04 93.6 43528 d= 0,ls=0.0,diis 3 -2753.1469563982 -1.61D-05 2.25D-04 1.46D-05 93.7 43529 d= 0,ls=0.0,diis 4 -2753.1469582757 -1.88D-06 5.38D-05 1.58D-06 93.8 43530 d= 0,ls=0.0,diis 5 -2753.1469584679 -1.92D-07 1.65D-06 1.56D-09 93.9 43531 43532 43533 Total DFT energy = -2753.146958467870 43534 One electron energy = -3827.746074956740 43535 Coulomb energy = 1169.891792475048 43536 Exchange-Corr. energy = -95.292675986178 43537 Nuclear repulsion energy = 0.000000000000 43538 43539 Numeric. integr. density = 35.999999987145 43540 43541 Total iterative time = 0.4s 43542 43543 43544 43545 DFT Final Molecular Orbital Analysis 43546 ------------------------------------ 43547 43548 Vector 8 Occ=2.000000D+00 E=-7.507934D+00 43549 MO Center= 6.5D-17, 1.3D-16, 1.6D-16, r^2= 9.7D-02 43550 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43551 ----- ------------ --------------- ----- ------------ --------------- 43552 10 0.773189 1 Kr py 9 0.597952 1 Kr px 43553 11 -0.485853 1 Kr pz 7 -0.318961 1 Kr py 43554 6 -0.246672 1 Kr px 8 0.200428 1 Kr pz 43555 43556 Vector 9 Occ=2.000000D+00 E=-7.507934D+00 43557 MO Center= 1.1D-16, -1.9D-16, 1.3D-16, r^2= 9.7D-02 43558 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43559 ----- ------------ --------------- ----- ------------ --------------- 43560 11 0.964206 1 Kr pz 9 0.434753 1 Kr px 43561 8 -0.397761 1 Kr pz 10 0.269664 1 Kr py 43562 6 -0.179347 1 Kr px 43563 43564 Vector 10 Occ=2.000000D+00 E=-3.325725D+00 43565 MO Center= -1.8D-16, -1.3D-16, -7.5D-17, r^2= 1.1D-01 43566 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43567 ----- ------------ --------------- ----- ------------ --------------- 43568 18 0.979925 1 Kr dxx 21 -0.582871 1 Kr dyy 43569 23 -0.397054 1 Kr dzz 20 -0.203168 1 Kr dxz 43570 43571 Vector 11 Occ=2.000000D+00 E=-3.325725D+00 43572 MO Center= 1.3D-17, -1.2D-16, -3.8D-17, r^2= 1.1D-01 43573 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43574 ----- ------------ --------------- ----- ------------ --------------- 43575 23 0.906641 1 Kr dzz 21 -0.799484 1 Kr dyy 43576 43577 Vector 12 Occ=2.000000D+00 E=-3.325725D+00 43578 MO Center= -2.2D-17, 1.5D-16, -1.7D-17, r^2= 1.1D-01 43579 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43580 ----- ------------ --------------- ----- ------------ --------------- 43581 22 1.668229 1 Kr dyz 19 0.328921 1 Kr dxy 43582 20 -0.238203 1 Kr dxz 43583 43584 Vector 13 Occ=2.000000D+00 E=-3.325725D+00 43585 MO Center= 1.8D-17, 3.4D-17, -4.2D-17, r^2= 1.1D-01 43586 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43587 ----- ------------ --------------- ----- ------------ --------------- 43588 20 1.276226 1 Kr dxz 19 -1.079292 1 Kr dxy 43589 22 0.400936 1 Kr dyz 43590 43591 Vector 14 Occ=2.000000D+00 E=-3.325725D+00 43592 MO Center= -1.9D-16, 6.1D-17, 6.1D-17, r^2= 1.1D-01 43593 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43594 ----- ------------ --------------- ----- ------------ --------------- 43595 19 1.294681 1 Kr dxy 20 1.112542 1 Kr dxz 43596 43597 Vector 15 Occ=2.000000D+00 E=-9.377822D-01 43598 MO Center= 7.0D-16, -5.0D-17, 3.5D-16, r^2= 8.3D-01 43599 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43600 ----- ------------ --------------- ----- ------------ --------------- 43601 4 0.664360 1 Kr s 3 0.474494 1 Kr s 43602 5 -0.446331 1 Kr s 2 0.170738 1 Kr s 43603 43604 Vector 16 Occ=2.000000D+00 E=-4.149902D-01 43605 MO Center= -4.5D-17, 2.6D-16, 1.1D-16, r^2= 1.2D+00 43606 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43607 ----- ------------ --------------- ----- ------------ --------------- 43608 12 0.778888 1 Kr px 13 -0.412530 1 Kr py 43609 9 0.361926 1 Kr px 15 0.237367 1 Kr px 43610 10 -0.191691 1 Kr py 43611 43612 Vector 17 Occ=2.000000D+00 E=-4.149902D-01 43613 MO Center= -5.8D-17, 2.0D-16, -6.8D-16, r^2= 1.2D+00 43614 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43615 ----- ------------ --------------- ----- ------------ --------------- 43616 14 0.833423 1 Kr pz 11 0.387267 1 Kr pz 43617 13 -0.277300 1 Kr py 17 0.253987 1 Kr pz 43618 43619 Vector 18 Occ=2.000000D+00 E=-4.149902D-01 43620 MO Center= -2.3D-16, -2.0D-16, 3.5D-16, r^2= 1.2D+00 43621 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43622 ----- ------------ --------------- ----- ------------ --------------- 43623 13 0.729771 1 Kr py 12 0.405984 1 Kr px 43624 10 0.339103 1 Kr py 14 0.286799 1 Kr pz 43625 16 0.222399 1 Kr py 9 0.188649 1 Kr px 43626 43627 Vector 19 Occ=0.000000D+00 E= 3.178852D-01 43628 MO Center= 3.7D-16, 2.2D-15, -1.0D-16, r^2= 3.6D+00 43629 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43630 ----- ------------ --------------- ----- ------------ --------------- 43631 16 1.252375 1 Kr py 13 -1.089210 1 Kr py 43632 10 -0.357080 1 Kr py 15 0.191995 1 Kr px 43633 12 -0.166981 1 Kr px 43634 43635 Vector 20 Occ=0.000000D+00 E= 3.178852D-01 43636 MO Center= 1.5D-14, -2.4D-15, 3.4D-16, r^2= 3.6D+00 43637 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43638 ----- ------------ --------------- ----- ------------ --------------- 43639 15 1.257008 1 Kr px 12 -1.093239 1 Kr px 43640 9 -0.358401 1 Kr px 16 -0.190711 1 Kr py 43641 13 0.165864 1 Kr py 43642 43643 Vector 21 Occ=0.000000D+00 E= 3.178852D-01 43644 MO Center= -3.3D-16, 5.7D-15, 6.6D-14, r^2= 3.6D+00 43645 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43646 ----- ------------ --------------- ----- ------------ --------------- 43647 17 1.266796 1 Kr pz 14 -1.101752 1 Kr pz 43648 11 -0.361192 1 Kr pz 43649 43650 Vector 22 Occ=0.000000D+00 E= 3.232605D-01 43651 MO Center= -1.5D-14, -5.4D-15, -6.5D-14, r^2= 2.8D+00 43652 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43653 ----- ------------ --------------- ----- ------------ --------------- 43654 5 3.561203 1 Kr s 4 1.902424 1 Kr s 43655 24 -0.715997 1 Kr dxx 27 -0.715997 1 Kr dyy 43656 29 -0.715997 1 Kr dzz 3 -0.313725 1 Kr s 43657 2 0.192151 1 Kr s 43658 43659 Vector 23 Occ=0.000000D+00 E= 5.289949D-01 43660 MO Center= 2.6D-16, 6.4D-17, 1.5D-17, r^2= 1.2D+00 43661 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43662 ----- ------------ --------------- ----- ------------ --------------- 43663 26 1.405542 1 Kr dxz 25 -0.860501 1 Kr dxy 43664 28 0.385618 1 Kr dyz 20 -0.312394 1 Kr dxz 43665 24 -0.287859 1 Kr dxx 19 0.191254 1 Kr dxy 43666 29 0.170204 1 Kr dzz 43667 43668 Vector 24 Occ=0.000000D+00 E= 5.289949D-01 43669 MO Center= -5.2D-17, -3.8D-17, 1.6D-16, r^2= 1.2D+00 43670 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43671 ----- ------------ --------------- ----- ------------ --------------- 43672 24 0.919837 1 Kr dxx 29 -0.743854 1 Kr dzz 43673 26 0.348724 1 Kr dxz 25 -0.286292 1 Kr dxy 43674 28 0.227405 1 Kr dyz 18 -0.204442 1 Kr dxx 43675 27 -0.175983 1 Kr dyy 23 0.165328 1 Kr dzz 43676 43677 Vector 25 Occ=0.000000D+00 E= 5.289949D-01 43678 MO Center= -2.0D-16, -4.6D-16, -1.2D-16, r^2= 1.2D+00 43679 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43680 ----- ------------ --------------- ----- ------------ --------------- 43681 27 0.992453 1 Kr dyy 29 -0.673000 1 Kr dzz 43682 24 -0.319452 1 Kr dxx 21 -0.220581 1 Kr dyy 43683 28 -0.150334 1 Kr dyz 43684 43685 Vector 26 Occ=0.000000D+00 E= 5.289949D-01 43686 MO Center= -3.8D-16, -5.8D-17, -8.2D-17, r^2= 1.2D+00 43687 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43688 ----- ------------ --------------- ----- ------------ --------------- 43689 25 1.491172 1 Kr dxy 26 0.760355 1 Kr dxz 43690 28 0.546794 1 Kr dyz 19 -0.331426 1 Kr dxy 43691 20 -0.168996 1 Kr dxz 43692 43693 Vector 27 Occ=0.000000D+00 E= 5.289949D-01 43694 MO Center= 9.8D-18, -7.3D-17, -6.1D-16, r^2= 1.2D+00 43695 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43696 ----- ------------ --------------- ----- ------------ --------------- 43697 28 1.610610 1 Kr dyz 26 -0.654361 1 Kr dxz 43698 22 -0.357972 1 Kr dyz 25 -0.262754 1 Kr dxy 43699 43700 Vector 28 Occ=0.000000D+00 E= 1.839299D+00 43701 MO Center= 1.7D-16, 5.9D-17, -2.4D-17, r^2= 1.7D+00 43702 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 43703 ----- ------------ --------------- ----- ------------ --------------- 43704 5 4.018797 1 Kr s 24 -1.969227 1 Kr dxx 43705 27 -1.969227 1 Kr dyy 29 -1.969227 1 Kr dzz 43706 3 -0.942180 1 Kr s 4 -0.529668 1 Kr s 43707 2 -0.161611 1 Kr s 43708 43709 ----------------------- 43710 Performance information 43711 ----------------------- 43712 43713 Timer overhead = 4.00D-07 seconds/call 43714 43715 Nr. of calls CPU time (s) Wall time (s) GFlops 43716 --------------- ------------------- ------------------------------ ------------------- 43717Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 43718dft: 1-e 5 5 5 0.0 0.0 0.0 2.46E-4 2.48E-4 2.49E-4 4.98E-5 0.0 0.0 0.0 43719dft: gues 1 1 1 6.00E-2 6.20E-2 6.40E-2 6.39E-2 6.39E-2 6.39E-2 6.39E-2 0.0 0.0 0.0 43720dft: xc 5 5 5 0.42 0.42 0.43 0.43 0.43 0.43 8.56E-2 0.0 0.0 0.0 43721dft:xcrho 45 50 55 3.50E-2 4.05E-2 4.80E-2 3.89E-2 4.09E-2 4.27E-2 7.77E-4 0.0 0.0 0.0 43722dft:tabcd 45 50 55 5.30E-2 5.70E-2 6.30E-2 5.52E-2 5.81E-2 6.06E-2 1.10E-3 0.0 0.0 0.0 43723dft:ebf 45 50 55 3.40E-2 3.65E-2 3.90E-2 3.49E-2 3.67E-2 3.86E-2 7.02E-4 0.0 0.0 0.0 43724dft:excf 45 50 55 3.20E-2 3.37E-2 3.60E-2 3.07E-2 3.24E-2 3.46E-2 6.29E-4 0.0 0.0 0.0 43725dft:diag 6 6 6 0.0 0.0 0.0 8.17E-4 8.18E-4 8.20E-4 1.37E-4 0.0 0.0 0.0 43726dft:vcoul 5 5 5 0.0 0.0 0.0 3.89E-5 4.11E-5 4.32E-5 8.63E-6 0.0 0.0 0.0 43727dft:bld12 5 5 5 9.99E-4 1.00E-3 1.00E-3 6.38E-4 6.39E-4 6.40E-4 1.28E-4 0.0 0.0 0.0 43728dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 2.13E-3 2.13E-3 2.13E-3 4.26E-4 0.0 0.0 0.0 43729dft:fockb 5 5 5 0.42 0.42 0.43 0.43 0.43 0.43 8.57E-2 0.0 0.0 0.0 43730dft:dgemm 41 41 41 0.0 0.0 0.0 1.59E-3 1.64E-3 1.66E-3 4.04E-5 0.0 0.0 0.0 43731dft:scfen 1 1 1 1.00E-3 3.50E-3 5.00E-3 4.57E-3 4.57E-3 4.57E-3 4.57E-3 0.0 0.0 0.0 43732dft:scf 1 1 1 0.50 0.50 0.50 0.51 0.51 0.51 0.51 0.0 0.0 0.0 43733dft:total 1 1 1 0.51 0.51 0.52 0.53 0.53 0.53 0.53 0.0 0.0 0.0 43734 43735 The average no. of pstat calls per process was 2.81D+02 43736 with a timing overhead of 1.12D-04s 43737 43738 43739 Task times cpu: 0.5s wall: 0.5s 43740 43741 43742 NWChem Input Module 43743 ------------------- 43744 43745 43746 Summary of allocated global arrays 43747----------------------------------- 43748 No active global arrays 43749 43750 43751 43752 GA Statistics for process 0 43753 ------------------------------ 43754 43755 create destroy get put acc scatter gather read&inc 43756calls: 1.34e+04 1.34e+04 7.61e+04 7.19e+04 1.34e+04 0 0 1.53e+04 43757number of processes/call 1.07e+00 1.05e+00 1.26e+00 0.00e+00 0.00e+00 43758bytes total: 2.02e+08 6.89e+07 8.98e+07 0.00e+00 0.00e+00 1.23e+05 43759bytes remote: 8.55e+06 5.58e+06 5.70e+06 0.00e+00 0.00e+00 0.00e+00 43760Max memory consumed for GA by this process: 242208 bytes 43761 43762MA_summarize_allocated_blocks: starting scan ... 43763MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 43764MA usage statistics: 43765 43766 allocation statistics: 43767 heap stack 43768 ---- ----- 43769 current number of blocks 0 0 43770 maximum number of blocks 23 52 43771 current total bytes 0 0 43772 maximum total bytes 1771512 22510560 43773 maximum total K-bytes 1772 22511 43774 maximum total M-bytes 2 23 43775 43776 43777 CITATION 43778 -------- 43779 Please cite the following reference when publishing 43780 results obtained with NWChem: 43781 43782 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 43783 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 43784 E. Apra, T.L. Windus, W.A. de Jong 43785 "NWChem: a comprehensive and scalable open-source 43786 solution for large scale molecular simulations" 43787 Comput. Phys. Commun. 181, 1477 (2010) 43788 doi:10.1016/j.cpc.2010.04.018 43789 43790 AUTHORS 43791 ------- 43792 E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, 43793 T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, 43794 J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, 43795 S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, 43796 F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, 43797 A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, 43798 P.-D. Fan, A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein, 43799 D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, 43800 A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, 43801 A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, 43802 H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, 43803 K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, 43804 H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, 43805 A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, 43806 R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, 43807 K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, 43808 A. T. Wong, Z. Zhang. 43809 43810 Total times cpu: 93.9s wall: 96.4s 43811