1 argument 1 = nwxc_ad_nwdft_1xe.nw 2All connections between all procs tested: SUCCESS 3 4 5 6============================== echo of input deck ============================== 7# $Id: nwxc_nwdft_1xe.nw 25441 2014-04-04 04:43:37Z d3y133 $ 8echo 9start nwxc_dat 10 11geometry 12 Xe 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 18Xe S 19 287346.8700000 0.0016071 20 43095.3010000 0.0123001 21 9784.1285000 0.0618025 22 2753.6384000 0.2153881 23 895.4391800 0.4621485 24 308.6236800 0.3863971 25Xe S 26 583.9560900 -0.1143846 27 71.7851100 0.6332253 28 31.2157040 0.4410587 29Xe S 30 57.1718900 -0.2722831 31 10.4504210 0.8478492 32 4.7963432 0.3049036 33Xe S 34 9.6014044 -0.3450486 35 2.2451447 0.8196190 36 1.0382427 0.3896311 37Xe S 38 1.7261286 0.2745400 39 0.3319892 -0.7609475 40Xe S 41 0.1311516 1.0000000 42Xe P 43 4259.5720000 0.0072162 44 1007.4760000 0.0556817 45 322.5573100 0.2335722 46 117.3065700 0.5044039 47 45.0438490 0.3665276 48Xe P 49 171.1608300 -0.0253923 50 21.7103630 0.4944531 51 8.5862720 0.5735099 52Xe P 53 3.9278209 -0.4347689 54 1.7347255 -0.5241963 55 0.7693813 -0.1184808 56Xe P 57 0.5217671 0.3639488 58 0.2123886 0.5302511 59Xe P 60 0.0817809 1.0000000 61Xe D 62 443.5452000 -0.0123278 63 131.5612000 -0.0891627 64 19.6601230 -0.4998401 65 48.8163950 -0.3025428 66 7.9564419 -0.3134045 67Xe D 68 6.8245385 -0.2537549 69 2.6049770 -0.5660708 70 0.9422192 -0.3511078 71Xe D 72 0.2750000 1.0000000 73end 74 75# LDA exchange 76 77set "dft:weight derivatives" T 78#set "dft:pstat" T 79dft 80 vectors input atomic 81 xc new autodiff slater 82end 83task dft energy 84 85# GGA exchange 86 87dft 88 vectors input atomic 89 xc new autodiff becke86b 90end 91task dft energy 92 93dft 94 vectors input atomic 95 xc new autodiff becke88 96end 97task dft energy 98 99dft 100 vectors input atomic 101 xc new autodiff xbecke97 102end 103task dft energy 104 105dft 106 vectors input atomic 107 xc new autodiff xbecke97-1 108end 109task dft energy 110 111#dft 112# vectors input atomic 113# xc new autodiff xbecke97-2 114#end 115#task dft energy 116 117#dft 118# vectors input atomic 119# xc new autodiff xbecke97-3 120#end 121#task dft energy 122 123#dft 124# vectors input atomic 125# xc new autodiff xbecke97-d 126#end 127#task dft energy 128 129#dft 130# vectors input atomic 131# xc new autodiff xbecke97gga1 132#end 133#task dft energy 134 135#dft 136# vectors input atomic 137# xc new autodiff xbecke98 138#end 139#task dft energy 140 141dft 142 vectors input atomic 143 xc new autodiff mpw91 144end 145task dft energy 146 147dft 148 vectors input atomic 149 xc new autodiff optx 150end 151task dft energy 152 153dft 154 vectors input atomic 155 xc new autodiff xperdew91 156end 157task dft energy 158 159dft 160 vectors input atomic 161 xc new autodiff xpw6b95 162end 163task dft energy 164 165dft 166 vectors input atomic 167 xc new autodiff xpwb6k 168end 169task dft energy 170 171dft 172 direct 173 vectors input atomic 174 xc new autodiff xbnl07 175# cam 0.5 cam_alpha 0.0 cam_beta 1.0 176end 177task dft energy 178 179dft 180 direct 181 vectors input atomic 182 xc new autodiff xcamb88 183# cam 0.33 cam_alpha 0.19 cam_beta 0.46 184end 185task dft energy 186 187dft 188 direct 189 vectors input atomic 190 xc new autodiff xcamlsd 191# cam 0.3 cam_alpha 0.5 cam_beta 0.5 192end 193task dft energy 194 195#set dft:cam_exch F 196set dft:direct F 197#unset int:cando_txs 198 199dft 200 vectors input atomic 201 xc new autodiff xft97 202end 203task dft energy 204 205dft 206 vectors input atomic 207 xc new autodiff gill96 208end 209task dft energy 210 211dft 212 vectors input atomic 213 xc new autodiff xpbe96 214end 215task dft energy 216 217dft 218 vectors input atomic 219 xc new autodiff xsogga 220end 221task dft energy 222 223dft 224 vectors input atomic 225 xc new autodiff xsogga11 226end 227task dft energy 228 229dft 230 vectors input atomic 231 xc new autodiff xsogga11-x 232end 233task dft energy 234 235dft 236 vectors input atomic 237 xc new autodiff xrevpbe 238end 239task dft energy 240 241dft 242 vectors input atomic 243 xc new autodiff xrpbe 244end 245task dft energy 246 247dft 248 vectors input atomic 249 xc new autodiff xpkzb99 250end 251task dft energy 252 253dft 254 vectors input atomic 255 xc new autodiff xtpss03 256end 257task dft energy 258 259dft 260 vectors input atomic 261 xc new autodiff xm05 262end 263task dft energy 264 265dft 266 vectors input atomic 267 xc new autodiff xm05-2x 268end 269task dft energy 270 271dft 272 vectors input atomic 273 xc new autodiff xm06 274end 275task dft energy 276 277dft 278 vectors input atomic 279 xc new autodiff xm06-l 280end 281task dft energy 282 283dft 284 vectors input atomic 285 xc new autodiff xm06-2x 286end 287task dft energy 288 289dft 290 vectors input atomic 291 xc new autodiff xm06-hf 292end 293task dft energy 294 295dft 296 vectors input atomic 297 xc new autodiff xm08-hx 298end 299task dft energy 300 301dft 302 vectors input atomic 303 xc new autodiff xm08-so 304end 305task dft energy 306 307dft 308 vectors input atomic 309 xc new autodiff xm11-l 310end 311task dft energy 312 313dft 314 direct 315 vectors input atomic 316 xc new autodiff xm11 317end 318task dft energy 319 320dft 321 direct 322 vectors input atomic 323 xc new autodiff xwpbe 1.00 hfexch 1.00 324# cam 0.3 cam_alpha 0.00 cam_beta 1.00 325end 326task dft energy 327 328#set dft:cam_exch F 329set dft:direct F 330#unset int:cando_txs 331 332# meta-GGA exchange 333 334dft 335 vectors input atomic 336 xc new autodiff xvs98 337end 338task dft energy 339 340# Hartree-Fock exchange + VNW_X correlation 341 342dft 343 vectors input atomic 344 xc new autodiff hfexch vwn_1 345end 346task dft energy 347 348dft 349 vectors input atomic 350 xc new autodiff hfexch vwn_1_rpa 351end 352task dft energy 353 354dft 355 vectors input atomic 356 xc new autodiff hfexch vwn_2 357end 358task dft energy 359 360dft 361 vectors input atomic 362 xc new autodiff hfexch vwn_3 363end 364task dft energy 365 366dft 367 vectors input atomic 368 xc new autodiff hfexch vwn_4 369end 370task dft energy 371 372dft 373 vectors input atomic 374 xc new autodiff hfexch vwn_5 375end 376task dft energy 377 378# Hartree-Fock exchange + LDA(PW91) correlation 379 380dft 381 vectors input atomic 382 xc new autodiff hfexch pw91lda 383end 384task dft energy 385 386# Hartree-Fock exchange + GGA correlation 387 388dft 389 vectors input atomic 390 xc new autodiff hfexch cbecke97 391end 392task dft energy 393 394dft 395 vectors input atomic 396 xc new autodiff hfexch cbecke97-1 397end 398task dft energy 399 400#dft 401# vectors input atomic 402# xc new autodiff hfexch cbecke97-2 403#end 404#task dft energy 405 406#dft 407# vectors input atomic 408# xc new autodiff hfexch cbecke97-3 409#end 410#task dft energy 411 412#dft 413# vectors input atomic 414# xc new autodiff hfexch cbecke97-d 415#end 416#task dft energy 417 418#dft 419# vectors input atomic 420# xc new autodiff hfexch cbecke97gga1 421#end 422#task dft energy 423 424#dft 425# vectors input atomic 426# xc new autodiff hfexch cbecke98 427#end 428#task dft energy 429 430dft 431 vectors input atomic 432 xc new autodiff hfexch lyp 433end 434task dft energy 435 436dft 437 vectors input atomic 438 xc new autodiff hfexch perdew81 439end 440task dft energy 441 442dft 443 vectors input atomic 444 xc new autodiff hfexch perdew86 445end 446task dft energy 447 448dft 449 vectors input atomic 450 xc new autodiff hfexch perdew91 451end 452task dft energy 453 454dft 455 vectors input atomic 456 xc new autodiff hfexch op 457end 458task dft energy 459 460dft 461 vectors input atomic 462 xc new autodiff hfexch optc 463end 464task dft energy 465 466dft 467 vectors input atomic 468 xc new autodiff hfexch cft97 469end 470task dft energy 471 472dft 473 vectors input atomic 474 xc new autodiff hfexch cpbe96 475end 476task dft energy 477 478dft 479 vectors input atomic 480 xc new autodiff hfexch cpkzb99 481end 482task dft energy 483 484dft 485 vectors input atomic 486 xc new autodiff hfexch csogga11 487end 488task dft energy 489 490dft 491 vectors input atomic 492 xc new autodiff hfexch csogga11-x 493end 494task dft energy 495 496dft 497 vectors input atomic 498 xc new autodiff hfexch ctpss03 499end 500task dft energy 501 502dft 503 vectors input atomic 504 xc new autodiff hfexch cm05 505end 506task dft energy 507 508dft 509 vectors input atomic 510 xc new autodiff hfexch cm05-2x 511end 512task dft energy 513 514dft 515 vectors input atomic 516 xc new autodiff hfexch cm06 517end 518task dft energy 519 520dft 521 vectors input atomic 522 xc new autodiff hfexch cm06-l 523end 524task dft energy 525 526dft 527 vectors input atomic 528 xc new autodiff hfexch cm06-2x 529end 530task dft energy 531 532dft 533 vectors input atomic 534 xc new autodiff hfexch cm06-hf 535end 536task dft energy 537 538dft 539 vectors input atomic 540 xc new autodiff hfexch cm08-hx 541end 542task dft energy 543 544dft 545 vectors input atomic 546 xc new autodiff hfexch cm08-so 547end 548task dft energy 549 550dft 551 vectors input atomic 552 xc new autodiff hfexch cm11 553end 554task dft energy 555 556dft 557 vectors input atomic 558 xc new autodiff hfexch cm11-l 559end 560task dft energy 561 562# Hartree-Fock exchange + meta-GGA correlation 563 564dft 565 vectors input atomic 566 xc new autodiff hfexch bc95 567end 568task dft energy 569 570dft 571 vectors input atomic 572 xc new autodiff hfexch cpw6b95 573end 574task dft energy 575 576dft 577 vectors input atomic 578 xc new autodiff hfexch cpwb6k 579end 580task dft energy 581 582dft 583 vectors input atomic 584 xc new autodiff hfexch cvs98 585end 586task dft energy 587 588# GGA exchange + GGA correlation 589 590# GGA exchange-correlation 591 592dft 593 vectors input atomic 594 xc new autodiff acm 595end 596task dft energy 597 598dft 599 vectors input atomic 600 xc new autodiff b1b95 601end 602task dft energy 603 604dft 605 vectors input atomic 606 xc new autodiff b2plyp 607end 608task dft energy 609 610dft 611 vectors input atomic 612 xc new autodiff b3lyp 613end 614task dft energy 615 616dft 617 vectors input atomic 618 xc new autodiff b3p86 619end 620task dft energy 621 622dft 623 vectors input atomic 624 xc new autodiff b3pw91 625end 626task dft energy 627 628dft 629 vectors input atomic 630 xc new autodiff becke97 631end 632task dft energy 633 634dft 635 vectors input atomic 636 xc new autodiff becke97-1 637end 638task dft energy 639 640dft 641 vectors input atomic 642 xc new autodiff becke97-2 643end 644task dft energy 645 646dft 647 vectors input atomic 648 xc new autodiff becke97-3 649end 650task dft energy 651 652dft 653 vectors input atomic 654 xc new autodiff becke97-d 655end 656task dft energy 657 658dft 659 vectors input atomic 660 xc new autodiff becke97gga1 661end 662task dft energy 663 664dft 665 vectors input atomic 666 xc new autodiff becke98 667end 668task dft energy 669 670dft 671 vectors input atomic 672 xc new autodiff bb1k 673end 674task dft energy 675 676dft 677 vectors input atomic 678 xc new autodiff beckehandh 679end 680task dft energy 681 682dft 683 vectors input atomic 684 xc new autodiff bhlyp 685end 686task dft energy 687 688dft 689 vectors input atomic 690 xc new autodiff bop 691end 692task dft energy 693 694dft 695 vectors input atomic 696 xc new autodiff mpw1k 697end 698task dft energy 699 700dft 701 vectors input atomic 702 xc new autodiff mpw1b95 703end 704task dft energy 705 706dft 707 vectors input atomic 708 xc new autodiff mpwb1k 709end 710task dft energy 711 712dft 713 vectors input atomic 714 xc new autodiff optx optc 715end 716task dft energy 717 718dft 719 vectors input atomic 720 xc new autodiff pbe96 721end 722task dft energy 723 724dft 725 vectors input atomic 726 xc new autodiff revpbe 727end 728task dft energy 729 730dft 731 vectors input atomic 732 xc new autodiff rpbe 733end 734task dft energy 735 736dft 737 vectors input atomic 738 xc new autodiff pbeop 739end 740task dft energy 741 742dft 743 vectors input atomic 744 xc new autodiff pw6b95 745end 746task dft energy 747 748dft 749 vectors input atomic 750 xc new autodiff pwb6k 751end 752task dft energy 753 754dft 755 vectors input atomic 756 xc new autodiff dldf 757end 758task dft energy 759 760dft 761 vectors input atomic 762 xc new autodiff ft97 763end 764task dft energy 765 766dft 767 vectors input atomic 768 xc new autodiff hcth 769end 770task dft energy 771 772dft 773 vectors input atomic 774 xc new autodiff hcth120 775end 776task dft energy 777 778dft 779 vectors input atomic 780 xc new autodiff hcth147 781end 782task dft energy 783 784dft 785 vectors input atomic 786 xc new autodiff hcth407 787end 788task dft energy 789 790dft 791 vectors input atomic 792 xc new autodiff hcth407p 793end 794task dft energy 795 796dft 797 vectors input atomic 798 xc new autodiff hcthp14 799end 800task dft energy 801 802dft 803 vectors input atomic 804 xc new autodiff pkzb99 805end 806task dft energy 807 808dft 809 vectors input atomic 810 xc new autodiff tpss03 811end 812task dft energy 813 814dft 815 vectors input atomic 816 xc new autodiff xctpssh 817end 818task dft energy 819 820dft 821 vectors input atomic 822 xc new autodiff kt1 823end 824task dft energy 825 826dft 827 vectors input atomic 828 xc new autodiff kt2 829end 830task dft energy 831 832dft 833 vectors input atomic 834 xc new autodiff m05 835end 836task dft energy 837 838dft 839 vectors input atomic 840 xc new autodiff m05-2x 841end 842task dft energy 843 844dft 845 vectors input atomic 846 xc new autodiff m06 847end 848task dft energy 849 850dft 851 vectors input atomic 852 xc new autodiff m06-l 853end 854task dft energy 855 856dft 857 vectors input atomic 858 xc new autodiff m06-2x 859end 860task dft energy 861 862dft 863 vectors input atomic 864 xc new autodiff m06-hf 865end 866task dft energy 867 868dft 869 vectors input atomic 870 xc new autodiff m08-hx 871end 872task dft energy 873 874dft 875 vectors input atomic 876 xc new autodiff m08-so 877end 878task dft energy 879 880dft 881 vectors input atomic 882 xc new autodiff m11-l 883end 884task dft energy 885 886dft 887 direct 888 vectors input atomic 889 xc new autodiff m11 890end 891task dft energy 892 893#set dft:cam_exch F 894set dft:direct F 895#unset int:cando_txs 896 897dft 898 vectors input atomic 899 xc new autodiff s12g 900end 901task dft energy 902 903dft 904 vectors input atomic 905 xc new autodiff s12h 906end 907task dft energy 908 909dft 910 vectors input atomic 911 xc new autodiff sogga 912end 913task dft energy 914 915dft 916 vectors input atomic 917 xc new autodiff sogga11 918end 919task dft energy 920 921dft 922 vectors input atomic 923 xc new autodiff sogga11-x 924end 925task dft energy 926 927dft 928 vectors input atomic 929 xc new autodiff ssb-d 930end 931task dft energy 932 933dft 934 direct 935 vectors input atomic 936 xc new autodiff hse03 937end 938task dft energy 939 940dft 941 direct 942 vectors input atomic 943 xc new autodiff cam-s12g 944end 945task dft energy 946 947dft 948 direct 949 vectors input atomic 950 xc new autodiff cam-s12h 951end 952task dft energy 953 954#set dft:cam_exch F 955set dft:direct F 956#unset int:cando_txs 957================================================================================ 958 959 960 961 962 963 964 Northwest Computational Chemistry Package (NWChem) 6.3 965 ------------------------------------------------------ 966 967 968 Environmental Molecular Sciences Laboratory 969 Pacific Northwest National Laboratory 970 Richland, WA 99352 971 972 Copyright (c) 1994-2013 973 Pacific Northwest National Laboratory 974 Battelle Memorial Institute 975 976 NWChem is an open-source computational chemistry package 977 distributed under the terms of the 978 Educational Community License (ECL) 2.0 979 A copy of the license is included with this distribution 980 in the LICENSE.TXT file 981 982 ACKNOWLEDGMENT 983 -------------- 984 985 This software and its documentation were developed at the 986 EMSL at Pacific Northwest National Laboratory, a multiprogram 987 national laboratory, operated for the U.S. Department of Energy 988 by Battelle under Contract Number DE-AC05-76RL01830. Support 989 for this work was provided by the Department of Energy Office 990 of Biological and Environmental Research, Office of Basic 991 Energy Sciences, and the Office of Advanced Scientific Computing. 992 993 994 Job information 995 --------------- 996 997 hostname = arcen 998 program = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/../bin/LINUX64/nwchem 999 date = Thu May 21 18:16:28 2015 1000 1001 compiled = Thu_May_21_17:06:25_2015 1002 source = /home/d3y133/nwchem-dev/nwchem-trunk-multivar 1003 nwchem branch = Development 1004 nwchem revision = 23985 1005 ga revision = 10292 1006 input = nwxc_ad_nwdft_1xe.nw 1007 prefix = nwxc_dat. 1008 data base = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.db 1009 status = startup 1010 nproc = 4 1011 time left = -1s 1012 1013 1014 1015 Memory information 1016 ------------------ 1017 1018 heap = 13107201 doubles = 100.0 Mbytes 1019 stack = 13107201 doubles = 100.0 Mbytes 1020 global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) 1021 total = 52428802 doubles = 400.0 Mbytes 1022 verify = yes 1023 hardfail = no 1024 1025 1026 Directory information 1027 --------------------- 1028 1029 0 permanent = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir 1030 0 scratch = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir 1031 1032 1033 1034 1035 NWChem Input Module 1036 ------------------- 1037 1038 1039 1040 Scaling coordinates for geometry "geometry" by 1.889725989 1041 (inverse scale = 0.529177249) 1042 1043 1044 1045 Geometry "geometry" -> "" 1046 ------------------------- 1047 1048 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 1049 1050 No. Tag Charge X Y Z 1051 ---- ---------------- ---------- -------------- -------------- -------------- 1052 1 Xe 54.0000 0.00000000 0.00000000 0.00000000 1053 1054 Atomic Mass 1055 ----------- 1056 1057 Xe 131.904200 1058 1059 1060 Effective nuclear repulsion energy (a.u.) 0.0000000000 1061 1062 Nuclear Dipole moment (a.u.) 1063 ---------------------------- 1064 X Y Z 1065 ---------------- ---------------- ---------------- 1066 0.0000000000 0.0000000000 0.0000000000 1067 1068 1069 XYZ format geometry 1070 ------------------- 1071 1 1072 geometry 1073 Xe 0.00000000 0.00000000 0.00000000 1074 1075 library name resolved from: environment 1076 library file name is: < 1077 /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/../src/basis/libraries/> 1078 1079 Basis "ao basis" -> "" (cartesian) 1080 ----- 1081 Xe (Xenon) 1082 ---------- 1083 Exponent Coefficients 1084 -------------- --------------------------------------------------------- 1085 1 S 2.87346870E+05 0.001607 1086 1 S 4.30953010E+04 0.012300 1087 1 S 9.78412850E+03 0.061802 1088 1 S 2.75363840E+03 0.215388 1089 1 S 8.95439180E+02 0.462148 1090 1 S 3.08623680E+02 0.386397 1091 1092 2 S 5.83956090E+02 -0.114385 1093 2 S 7.17851100E+01 0.633225 1094 2 S 3.12157040E+01 0.441059 1095 1096 3 S 5.71718900E+01 -0.272283 1097 3 S 1.04504210E+01 0.847849 1098 3 S 4.79634320E+00 0.304904 1099 1100 4 S 9.60140440E+00 -0.345049 1101 4 S 2.24514470E+00 0.819619 1102 4 S 1.03824270E+00 0.389631 1103 1104 5 S 1.72612860E+00 0.274540 1105 5 S 3.31989200E-01 -0.760947 1106 1107 6 S 1.31151600E-01 1.000000 1108 1109 7 P 4.25957200E+03 0.007216 1110 7 P 1.00747600E+03 0.055682 1111 7 P 3.22557310E+02 0.233572 1112 7 P 1.17306570E+02 0.504404 1113 7 P 4.50438490E+01 0.366528 1114 1115 8 P 1.71160830E+02 -0.025392 1116 8 P 2.17103630E+01 0.494453 1117 8 P 8.58627200E+00 0.573510 1118 1119 9 P 3.92782090E+00 -0.434769 1120 9 P 1.73472550E+00 -0.524196 1121 9 P 7.69381300E-01 -0.118481 1122 1123 10 P 5.21767100E-01 0.363949 1124 10 P 2.12388600E-01 0.530251 1125 1126 11 P 8.17809000E-02 1.000000 1127 1128 12 D 4.43545200E+02 -0.012328 1129 12 D 1.31561200E+02 -0.089163 1130 12 D 1.96601230E+01 -0.499840 1131 12 D 4.88163950E+01 -0.302543 1132 12 D 7.95644190E+00 -0.313404 1133 1134 13 D 6.82453850E+00 -0.253755 1135 13 D 2.60497700E+00 -0.566071 1136 13 D 9.42219200E-01 -0.351108 1137 1138 14 D 2.75000000E-01 1.000000 1139 1140 1141 1142 Summary of "ao basis" -> "" (cartesian) 1143 ------------------------------------------------------------------------------ 1144 Tag Description Shells Functions and Types 1145 ---------------- ------------------------------ ------ --------------------- 1146 Xe user specified 14 39 6s5p3d 1147 1148 1149 1150 NWChem DFT Module 1151 ----------------- 1152 1153 1154 1155 1156 Summary of "ao basis" -> "ao basis" (cartesian) 1157 ------------------------------------------------------------------------------ 1158 Tag Description Shells Functions and Types 1159 ---------------- ------------------------------ ------ --------------------- 1160 Xe user specified 14 39 6s5p3d 1161 1162 1163 Caching 1-el integrals 1164 1165 General Information 1166 ------------------- 1167 SCF calculation type: DFT 1168 Wavefunction type: closed shell. 1169 No. of atoms : 1 1170 No. of electrons : 54 1171 Alpha electrons : 27 1172 Beta electrons : 27 1173 Charge : 0 1174 Spin multiplicity: 1 1175 Use of symmetry is: off; symmetry adaption is: off 1176 Maximum number of iterations: 30 1177 AO basis - number of functions: 39 1178 number of shells: 14 1179 Convergence on energy requested: 1.00D-06 1180 Convergence on density requested: 1.00D-05 1181 Convergence on gradient requested: 5.00D-04 1182 1183 XC Information 1184 -------------- 1185 Slater Exchange Functional 1.000 local 1186 VWN V Correlation Functional 1.000 local 1187 1188 Grid Information 1189 ---------------- 1190 Grid used for XC integration: medium 1191 Radial quadrature: Mura-Knowles 1192 Angular quadrature: Lebedev. 1193 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 1194 --- ---------- --------- --------- --------- 1195 Xe 1.40 123 6.0 590 1196 Grid pruning is: on 1197 Number of quadrature shells: 123 1198 Spatial weights used: Erf1 1199 1200 Convergence Information 1201 ----------------------- 1202 Convergence aids based upon iterative change in 1203 total energy or number of iterations. 1204 Levelshifting, if invoked, occurs when the 1205 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 1206 DIIS, if invoked, will attempt to extrapolate 1207 using up to (NFOCK): 10 stored Fock matrices. 1208 1209 Damping( 0%) Levelshifting(0.5) DIIS 1210 --------------- ------------------- --------------- 1211 dE on: start ASAP start 1212 dE off: 2 iters 30 iters 30 iters 1213 1214 1215 Screening Tolerance Information 1216 ------------------------------- 1217 Density screening/tol_rho: 1.00D-10 1218 AO Gaussian exp screening on grid/accAOfunc: 14 1219 CD Gaussian exp screening on grid/accCDfunc: 20 1220 XC Gaussian exp screening on grid/accXCfunc: 20 1221 Schwarz screening/accCoul: 1.00D-08 1222 1223 ================================== 1224 === Current Density Functional === 1225 ================================== 1226 1227 1.00000000 Slater Exchange (JC Slater, Phys.Rev. 81, 385 (1951) doi:10.1103/PhysRev.81.385) 1228 1229 Superposition of Atomic Density Guess 1230 ------------------------------------- 1231 1232 Sum of atomic energies: -7231.25406038 1233 1234 Non-variational initial energy 1235 ------------------------------ 1236 1237 Total energy = -7231.254059 1238 1-e energy = -9930.471514 1239 2-e energy = 2699.217456 1240 HOMO = -0.458186 1241 LUMO = 0.296206 1242 1243 Time after variat. SCF: 0.5 1244 Time prior to 1st pass: 0.5 1245 1246 #quartets = 5.565D+03 #integrals = 5.176D+04 #direct = 0.0% #cached =100.0% 1247 1248 1249 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 1250 Record size in doubles = 65536 No. of integs per rec = 43688 1251 Max. records in memory = 4 Max. records in file = 47499998 1252 No. of bits per label = 8 No. of bits per value = 64 1253 1254 1255File balance: exchanges= 0 moved= 0 time= 0.0 1256 1257 1258 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 1259 Record size in doubles = 12289 No. of grid_pts per rec = 3070 1260 Max. records in memory = 8 Max. recs in file = 253312716 1261 1262 1263 Memory utilization after 1st SCF pass: 1264 Heap Space remaining (MW): 12.74 12740770 1265 Stack Space remaining (MW): 13.11 13106904 1266 1267 convergence iter energy DeltaE RMS-Dens Diis-err time 1268 ---------------- ----- ----------------- --------- --------- --------- ------ 1269 d= 0,ls=0.0,diis 1 -7222.8215415284 -7.22D+03 1.68D-02 1.40D+01 0.8 1270 d= 0,ls=0.0,diis 2 -7222.8340482073 -1.25D-02 1.97D-03 4.52D-03 0.8 1271 d= 0,ls=0.0,diis 3 -7222.8340733370 -2.51D-05 6.46D-04 7.88D-05 0.8 1272 d= 0,ls=0.0,diis 4 -7222.8340785785 -5.24D-06 2.36D-04 1.60D-05 0.8 1273 d= 0,ls=0.0,diis 5 -7222.8340811315 -2.55D-06 1.71D-05 7.28D-08 0.9 1274 d= 0,ls=0.0,diis 6 -7222.8340811473 -1.59D-08 1.84D-08 9.37D-14 0.9 1275 1276 1277 Total DFT energy = -7222.834081147329 1278 One electron energy = -9929.606429483063 1279 Coulomb energy = 2877.118591789407 1280 Exchange-Corr. energy = -170.346243453673 1281 Nuclear repulsion energy = 0.000000000000 1282 1283 Numeric. integr. density = 54.000000040242 1284 1285 Total iterative time = 0.4s 1286 1287 1288 1289 DFT Final Molecular Orbital Analysis 1290 ------------------------------------ 1291 1292 Vector 17 Occ=2.000000D+00 E=-5.017421D+00 1293 MO Center= 9.6D-18, 4.0D-17, -8.3D-16, r^2= 1.9D-01 1294 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1295 ----- ------------ --------------- ----- ------------ --------------- 1296 15 0.902394 1 Xe pz 14 0.711947 1 Xe py 1297 12 0.557043 1 Xe pz 11 0.439482 1 Xe py 1298 13 -0.296073 1 Xe px 10 -0.182765 1 Xe px 1299 9 -0.163705 1 Xe pz 1300 1301 Vector 18 Occ=2.000000D+00 E=-5.017421D+00 1302 MO Center= -1.4D-15, -5.6D-16, 4.1D-16, r^2= 1.9D-01 1303 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1304 ----- ------------ --------------- ----- ------------ --------------- 1305 13 1.115520 1 Xe px 10 0.688605 1 Xe px 1306 15 0.402838 1 Xe pz 12 0.248670 1 Xe pz 1307 7 -0.202368 1 Xe px 1308 1309 Vector 19 Occ=2.000000D+00 E=-2.238209D+00 1310 MO Center= 1.6D-15, 9.3D-16, 1.9D-15, r^2= 2.5D-01 1311 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1312 ----- ------------ --------------- ----- ------------ --------------- 1313 33 1.068622 1 Xe dzz 28 -0.584474 1 Xe dxx 1314 31 -0.484148 1 Xe dyy 27 -0.429387 1 Xe dzz 1315 22 0.234849 1 Xe dxx 25 0.194537 1 Xe dyy 1316 30 0.193084 1 Xe dxz 1317 1318 Vector 20 Occ=2.000000D+00 E=-2.238209D+00 1319 MO Center= -1.7D-17, 2.7D-15, 2.2D-16, r^2= 2.5D-01 1320 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1321 ----- ------------ --------------- ----- ------------ --------------- 1322 31 -0.940428 1 Xe dyy 28 0.856321 1 Xe dxx 1323 30 -0.406643 1 Xe dxz 25 0.377877 1 Xe dyy 1324 22 -0.344081 1 Xe dxx 29 -0.244816 1 Xe dxy 1325 24 0.163395 1 Xe dxz 1326 1327 Vector 21 Occ=2.000000D+00 E=-2.238209D+00 1328 MO Center= 2.1D-17, 6.1D-16, -1.7D-16, r^2= 2.5D-01 1329 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1330 ----- ------------ --------------- ----- ------------ --------------- 1331 29 1.789601 1 Xe dxy 23 -0.719086 1 Xe dxy 1332 30 -0.505752 1 Xe dxz 24 0.203218 1 Xe dxz 1333 1334 Vector 22 Occ=2.000000D+00 E=-2.238209D+00 1335 MO Center= 1.2D-16, -1.4D-16, -3.2D-16, r^2= 2.5D-01 1336 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1337 ----- ------------ --------------- ----- ------------ --------------- 1338 30 1.701591 1 Xe dxz 24 -0.683722 1 Xe dxz 1339 29 0.460458 1 Xe dxy 32 -0.383304 1 Xe dyz 1340 28 0.267221 1 Xe dxx 23 -0.185018 1 Xe dxy 1341 31 -0.181300 1 Xe dyy 26 0.154017 1 Xe dyz 1342 1343 Vector 23 Occ=2.000000D+00 E=-2.238209D+00 1344 MO Center= 1.1D-16, 6.5D-16, -6.2D-16, r^2= 2.5D-01 1345 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1346 ----- ------------ --------------- ----- ------------ --------------- 1347 32 1.822766 1 Xe dyz 26 -0.732412 1 Xe dyz 1348 30 0.351905 1 Xe dxz 1349 1350 Vector 24 Occ=2.000000D+00 E=-6.250197D-01 1351 MO Center= 5.7D-15, -1.8D-14, 2.2D-14, r^2= 1.2D+00 1352 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1353 ----- ------------ --------------- ----- ------------ --------------- 1354 5 0.695705 1 Xe s 4 0.629924 1 Xe s 1355 6 -0.467819 1 Xe s 3 -0.291312 1 Xe s 1356 1357 Vector 25 Occ=2.000000D+00 E=-2.650399D-01 1358 MO Center= -3.6D-15, 2.3D-14, 5.6D-15, r^2= 1.8D+00 1359 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1360 ----- ------------ --------------- ----- ------------ --------------- 1361 17 0.914679 1 Xe py 14 0.549920 1 Xe py 1362 20 0.252563 1 Xe py 11 0.249592 1 Xe py 1363 1364 Vector 26 Occ=2.000000D+00 E=-2.650399D-01 1365 MO Center= -5.0D-15, -8.7D-15, 7.5D-15, r^2= 1.8D+00 1366 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1367 ----- ------------ --------------- ----- ------------ --------------- 1368 16 0.884627 1 Xe px 13 0.531852 1 Xe px 1369 18 -0.268217 1 Xe pz 19 0.244264 1 Xe px 1370 10 0.241392 1 Xe px 15 -0.161256 1 Xe pz 1371 1372 Vector 27 Occ=2.000000D+00 E=-2.650399D-01 1373 MO Center= -2.0D-15, 4.5D-16, -2.0D-14, r^2= 1.8D+00 1374 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1375 ----- ------------ --------------- ----- ------------ --------------- 1376 18 0.877882 1 Xe pz 15 0.527797 1 Xe pz 1377 16 0.260028 1 Xe px 21 0.242402 1 Xe pz 1378 12 0.239551 1 Xe pz 13 0.156333 1 Xe px 1379 1380 Vector 28 Occ=0.000000D+00 E= 1.723541D-01 1381 MO Center= 8.7D-15, -1.7D-13, 1.6D-13, r^2= 4.2D+00 1382 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1383 ----- ------------ --------------- ----- ------------ --------------- 1384 6 4.916633 1 Xe s 5 1.750370 1 Xe s 1385 34 -1.214412 1 Xe dxx 37 -1.214412 1 Xe dyy 1386 39 -1.214412 1 Xe dzz 4 0.730925 1 Xe s 1387 28 0.653699 1 Xe dxx 31 0.653699 1 Xe dyy 1388 33 0.653699 1 Xe dzz 3 -0.391570 1 Xe s 1389 1390 Vector 29 Occ=0.000000D+00 E= 2.120580D-01 1391 MO Center= 7.6D-14, 1.8D-13, -7.6D-14, r^2= 5.0D+00 1392 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1393 ----- ------------ --------------- ----- ------------ --------------- 1394 20 -1.117376 1 Xe py 17 1.028441 1 Xe py 1395 19 -0.565771 1 Xe px 16 0.520739 1 Xe px 1396 21 0.464496 1 Xe pz 18 -0.427526 1 Xe pz 1397 14 0.418498 1 Xe py 13 0.211902 1 Xe px 1398 11 0.180092 1 Xe py 15 -0.173971 1 Xe pz 1399 1400 Vector 30 Occ=0.000000D+00 E= 2.120580D-01 1401 MO Center= 1.8D-14, -2.2D-14, -3.6D-14, r^2= 5.0D+00 1402 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1403 ----- ------------ --------------- ----- ------------ --------------- 1404 21 -1.089709 1 Xe pz 18 1.002975 1 Xe pz 1405 20 -0.658010 1 Xe py 17 0.605637 1 Xe py 1406 15 0.408136 1 Xe pz 19 0.404897 1 Xe px 1407 16 -0.372670 1 Xe px 14 0.246449 1 Xe py 1408 12 0.175632 1 Xe pz 13 -0.151649 1 Xe px 1409 1410 Vector 31 Occ=0.000000D+00 E= 2.120580D-01 1411 MO Center= -1.0D-13, 3.1D-14, -6.5D-14, r^2= 5.0D+00 1412 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1413 ----- ------------ --------------- ----- ------------ --------------- 1414 19 -1.140327 1 Xe px 16 1.049565 1 Xe px 1415 21 -0.617382 1 Xe pz 18 0.568243 1 Xe pz 1416 13 0.427094 1 Xe px 20 0.320744 1 Xe py 1417 17 -0.295215 1 Xe py 15 0.231232 1 Xe pz 1418 10 0.183791 1 Xe px 1419 1420 Vector 32 Occ=0.000000D+00 E= 3.099207D-01 1421 MO Center= 3.0D-15, -3.0D-14, 8.8D-15, r^2= 1.9D+00 1422 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1423 ----- ------------ --------------- ----- ------------ --------------- 1424 34 1.037030 1 Xe dxx 39 -0.588598 1 Xe dzz 1425 37 -0.448432 1 Xe dyy 28 0.356752 1 Xe dxx 1426 38 0.210819 1 Xe dyz 33 -0.202485 1 Xe dzz 1427 31 -0.154266 1 Xe dyy 1428 1429 Vector 33 Occ=0.000000D+00 E= 3.099207D-01 1430 MO Center= 8.1D-16, 6.1D-15, -4.0D-15, r^2= 1.9D+00 1431 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1432 ----- ------------ --------------- ----- ------------ --------------- 1433 37 0.945543 1 Xe dyy 39 -0.853784 1 Xe dzz 1434 31 0.325279 1 Xe dyy 33 -0.293712 1 Xe dzz 1435 35 0.177935 1 Xe dxy 1436 1437 Vector 34 Occ=0.000000D+00 E= 3.099207D-01 1438 MO Center= -5.4D-16, 8.4D-15, -2.0D-15, r^2= 1.9D+00 1439 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1440 ----- ------------ --------------- ----- ------------ --------------- 1441 35 1.733224 1 Xe dxy 29 0.596251 1 Xe dxy 1442 36 -0.417755 1 Xe dxz 38 0.261707 1 Xe dyz 1443 23 -0.213238 1 Xe dxy 1444 1445 Vector 35 Occ=0.000000D+00 E= 3.099207D-01 1446 MO Center= -5.1D-15, 1.3D-15, 2.2D-16, r^2= 1.9D+00 1447 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1448 ----- ------------ --------------- ----- ------------ --------------- 1449 36 1.351311 1 Xe dxz 38 -1.091600 1 Xe dyz 1450 35 0.508048 1 Xe dxy 30 0.464868 1 Xe dxz 1451 32 -0.375524 1 Xe dyz 29 0.174775 1 Xe dxy 1452 24 -0.166251 1 Xe dxz 1453 1454 Vector 36 Occ=0.000000D+00 E= 3.099207D-01 1455 MO Center= 1.9D-15, 2.1D-15, -3.8D-15, r^2= 1.9D+00 1456 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1457 ----- ------------ --------------- ----- ------------ --------------- 1458 38 1.412976 1 Xe dyz 36 1.136136 1 Xe dxz 1459 32 0.486082 1 Xe dyz 30 0.390845 1 Xe dxz 1460 26 -0.173838 1 Xe dyz 1461 1462 Vector 37 Occ=0.000000D+00 E= 1.151686D+00 1463 MO Center= 9.2D-16, -1.9D-16, 3.5D-16, r^2= 2.8D+00 1464 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1465 ----- ------------ --------------- ----- ------------ --------------- 1466 6 5.847197 1 Xe s 34 -2.752896 1 Xe dxx 1467 37 -2.752896 1 Xe dyy 39 -2.752896 1 Xe dzz 1468 28 1.509831 1 Xe dxx 31 1.509831 1 Xe dyy 1469 33 1.509831 1 Xe dzz 5 -1.339540 1 Xe s 1470 4 1.260444 1 Xe s 2 -0.153867 1 Xe s 1471 1472 1473 Parallel integral file used 4 records with 0 large values 1474 1475 1476 Task times cpu: 0.8s wall: 0.8s 1477 1478 1479 NWChem Input Module 1480 ------------------- 1481 1482 1483 1484 NWChem DFT Module 1485 ----------------- 1486 1487 1488 1489 1490 Summary of "ao basis" -> "ao basis" (cartesian) 1491 ------------------------------------------------------------------------------ 1492 Tag Description Shells Functions and Types 1493 ---------------- ------------------------------ ------ --------------------- 1494 Xe user specified 14 39 6s5p3d 1495 1496 1497 Caching 1-el integrals 1498 1499 General Information 1500 ------------------- 1501 SCF calculation type: DFT 1502 Wavefunction type: closed shell. 1503 No. of atoms : 1 1504 No. of electrons : 54 1505 Alpha electrons : 27 1506 Beta electrons : 27 1507 Charge : 0 1508 Spin multiplicity: 1 1509 Use of symmetry is: off; symmetry adaption is: off 1510 Maximum number of iterations: 30 1511 AO basis - number of functions: 39 1512 number of shells: 14 1513 Convergence on energy requested: 1.00D-06 1514 Convergence on density requested: 1.00D-05 1515 Convergence on gradient requested: 5.00D-04 1516 1517 XC Information 1518 -------------- 1519 Slater Exchange Functional 1.000 local 1520 VWN V Correlation Functional 1.000 local 1521 1522 Grid Information 1523 ---------------- 1524 Grid used for XC integration: medium 1525 Radial quadrature: Mura-Knowles 1526 Angular quadrature: Lebedev. 1527 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 1528 --- ---------- --------- --------- --------- 1529 Xe 1.40 123 6.0 590 1530 Grid pruning is: on 1531 Number of quadrature shells: 123 1532 Spatial weights used: Erf1 1533 1534 Convergence Information 1535 ----------------------- 1536 Convergence aids based upon iterative change in 1537 total energy or number of iterations. 1538 Levelshifting, if invoked, occurs when the 1539 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 1540 DIIS, if invoked, will attempt to extrapolate 1541 using up to (NFOCK): 10 stored Fock matrices. 1542 1543 Damping( 0%) Levelshifting(0.5) DIIS 1544 --------------- ------------------- --------------- 1545 dE on: start ASAP start 1546 dE off: 2 iters 30 iters 30 iters 1547 1548 1549 Screening Tolerance Information 1550 ------------------------------- 1551 Density screening/tol_rho: 1.00D-10 1552 AO Gaussian exp screening on grid/accAOfunc: 14 1553 CD Gaussian exp screening on grid/accCDfunc: 20 1554 XC Gaussian exp screening on grid/accXCfunc: 20 1555 Schwarz screening/accCoul: 1.00D-08 1556 1557 ================================== 1558 === Current Density Functional === 1559 ================================== 1560 1561 1.00000000 Becke86B Exchange (AD Becke, J.Chem.Phys. 85, 7184 (1986) doi:10.1063/1.451353) 1562 1563 Superposition of Atomic Density Guess 1564 ------------------------------------- 1565 1566 Sum of atomic energies: -7231.25406038 1567 1568 Non-variational initial energy 1569 ------------------------------ 1570 1571 Total energy = -7231.254059 1572 1-e energy = -9930.471514 1573 2-e energy = 2699.217456 1574 HOMO = -0.458186 1575 LUMO = 0.296206 1576 1577 Time after variat. SCF: 1.3 1578 Time prior to 1st pass: 1.3 1579 1580 #quartets = 5.565D+03 #integrals = 5.176D+04 #direct = 0.0% #cached =100.0% 1581 1582 1583 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 1584 Record size in doubles = 65536 No. of integs per rec = 43688 1585 Max. records in memory = 4 Max. records in file = 47499998 1586 No. of bits per label = 8 No. of bits per value = 64 1587 1588 1589File balance: exchanges= 0 moved= 0 time= 0.0 1590 1591 1592 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 1593 Record size in doubles = 12289 No. of grid_pts per rec = 3070 1594 Max. records in memory = 8 Max. recs in file = 253312716 1595 1596 1597 Memory utilization after 1st SCF pass: 1598 Heap Space remaining (MW): 12.74 12740770 1599 Stack Space remaining (MW): 13.11 13106904 1600 1601 convergence iter energy DeltaE RMS-Dens Diis-err time 1602 ---------------- ----- ----------------- --------- --------- --------- ------ 1603 d= 0,ls=0.0,diis 1 -7231.2154225526 -7.23D+03 1.36D-02 3.40D+00 1.6 1604 d= 0,ls=0.0,diis 2 -7231.2218220549 -6.40D-03 1.60D-03 1.51D-03 1.7 1605 d= 0,ls=0.0,diis 3 -7231.2218335846 -1.15D-05 8.00D-04 1.14D-04 1.7 1606 d= 0,ls=0.0,diis 4 -7231.2218473848 -1.38D-05 2.35D-04 1.62D-05 1.8 1607 d= 0,ls=0.0,diis 5 -7231.2218501686 -2.78D-06 7.74D-06 1.39D-08 1.9 1608 d= 0,ls=0.0,diis 6 -7231.2218501719 -3.21D-09 1.45D-08 6.74D-14 1.9 1609 1610 1611 Total DFT energy = -7231.221850171853 1612 One electron energy = -9929.981399024064 1613 Coulomb energy = 2877.530063080902 1614 Exchange-Corr. energy = -178.770514228692 1615 Nuclear repulsion energy = 0.000000000000 1616 1617 Numeric. integr. density = 54.000000041239 1618 1619 Total iterative time = 0.6s 1620 1621 1622 1623 DFT Final Molecular Orbital Analysis 1624 ------------------------------------ 1625 1626 Vector 17 Occ=2.000000D+00 E=-5.046117D+00 1627 MO Center= -2.7D-16, -2.0D-16, -7.1D-16, r^2= 1.9D-01 1628 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1629 ----- ------------ --------------- ----- ------------ --------------- 1630 13 1.111379 1 Xe px 10 0.684600 1 Xe px 1631 15 -0.416476 1 Xe pz 12 -0.256546 1 Xe pz 1632 7 -0.200880 1 Xe px 1633 1634 Vector 18 Occ=2.000000D+00 E=-5.046117D+00 1635 MO Center= 7.2D-16, 1.3D-15, 3.3D-16, r^2= 1.9D-01 1636 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1637 ----- ------------ --------------- ----- ------------ --------------- 1638 14 1.019406 1 Xe py 11 0.627945 1 Xe py 1639 15 -0.588110 1 Xe pz 12 -0.362271 1 Xe pz 1640 8 -0.184256 1 Xe py 13 -0.164947 1 Xe px 1641 1642 Vector 19 Occ=2.000000D+00 E=-2.254051D+00 1643 MO Center= 5.4D-17, -1.6D-15, 2.3D-16, r^2= 2.5D-01 1644 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1645 ----- ------------ --------------- ----- ------------ --------------- 1646 28 1.020488 1 Xe dxx 31 -0.806448 1 Xe dyy 1647 22 -0.409319 1 Xe dxx 25 0.323467 1 Xe dyy 1648 33 -0.214040 1 Xe dzz 1649 1650 Vector 20 Occ=2.000000D+00 E=-2.254051D+00 1651 MO Center= 3.0D-16, 4.2D-16, -7.5D-17, r^2= 2.5D-01 1652 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1653 ----- ------------ --------------- ----- ------------ --------------- 1654 29 1.075116 1 Xe dxy 33 -0.815698 1 Xe dzz 1655 31 0.528313 1 Xe dyy 30 -0.483777 1 Xe dxz 1656 23 -0.431230 1 Xe dxy 27 0.327177 1 Xe dzz 1657 28 0.287386 1 Xe dxx 25 -0.211907 1 Xe dyy 1658 24 0.194043 1 Xe dxz 32 -0.193655 1 Xe dyz 1659 1660 Vector 21 Occ=2.000000D+00 E=-2.254051D+00 1661 MO Center= -1.0D-16, 6.3D-16, -3.8D-16, r^2= 2.5D-01 1662 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1663 ----- ------------ --------------- ----- ------------ --------------- 1664 32 1.843081 1 Xe dyz 26 -0.739262 1 Xe dyz 1665 29 0.239686 1 Xe dxy 30 -0.160748 1 Xe dxz 1666 1667 Vector 22 Occ=2.000000D+00 E=-2.254051D+00 1668 MO Center= -1.3D-17, 8.6D-17, 3.4D-16, r^2= 2.5D-01 1669 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1670 ----- ------------ --------------- ----- ------------ --------------- 1671 30 1.780469 1 Xe dxz 24 -0.714148 1 Xe dxz 1672 29 0.492752 1 Xe dxy 23 -0.197643 1 Xe dxy 1673 1674 Vector 23 Occ=2.000000D+00 E=-2.254051D+00 1675 MO Center= -4.0D-16, -4.6D-17, -3.9D-16, r^2= 2.5D-01 1676 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1677 ----- ------------ --------------- ----- ------------ --------------- 1678 29 1.422321 1 Xe dxy 33 0.656668 1 Xe dzz 1679 23 -0.570494 1 Xe dxy 31 -0.468011 1 Xe dyy 1680 27 -0.263390 1 Xe dzz 30 -0.222467 1 Xe dxz 1681 32 -0.193369 1 Xe dyz 25 0.187719 1 Xe dyy 1682 28 -0.188657 1 Xe dxx 1683 1684 Vector 24 Occ=2.000000D+00 E=-6.285310D-01 1685 MO Center= -5.2D-15, -2.5D-15, 2.1D-15, r^2= 1.2D+00 1686 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1687 ----- ------------ --------------- ----- ------------ --------------- 1688 5 0.695753 1 Xe s 4 0.624524 1 Xe s 1689 6 -0.461927 1 Xe s 3 -0.287070 1 Xe s 1690 1691 Vector 25 Occ=2.000000D+00 E=-2.692579D-01 1692 MO Center= -8.7D-16, 7.7D-16, 2.5D-15, r^2= 1.8D+00 1693 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1694 ----- ------------ --------------- ----- ------------ --------------- 1695 17 0.698769 1 Xe py 18 0.572035 1 Xe pz 1696 14 0.419186 1 Xe py 15 0.343159 1 Xe pz 1697 20 0.195933 1 Xe py 11 0.189776 1 Xe py 1698 16 0.187891 1 Xe px 21 0.160397 1 Xe pz 1699 12 0.155357 1 Xe pz 1700 1701 Vector 26 Occ=2.000000D+00 E=-2.692579D-01 1702 MO Center= -5.6D-16, -3.7D-15, -2.7D-15, r^2= 1.8D+00 1703 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1704 ----- ------------ --------------- ----- ------------ --------------- 1705 18 0.720365 1 Xe pz 17 -0.527366 1 Xe py 1706 15 0.432141 1 Xe pz 14 -0.316362 1 Xe py 1707 16 -0.231873 1 Xe px 21 0.201988 1 Xe pz 1708 12 0.195641 1 Xe pz 1709 1710 Vector 27 Occ=2.000000D+00 E=-2.692579D-01 1711 MO Center= 3.2D-16, -3.7D-15, 3.0D-15, r^2= 1.8D+00 1712 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1713 ----- ------------ --------------- ----- ------------ --------------- 1714 16 0.872776 1 Xe px 13 0.523571 1 Xe px 1715 17 -0.290538 1 Xe py 19 0.244724 1 Xe px 1716 10 0.237034 1 Xe px 14 -0.174291 1 Xe py 1717 1718 Vector 28 Occ=0.000000D+00 E= 1.662376D-01 1719 MO Center= 2.3D-14, -6.0D-14, -1.9D-14, r^2= 4.2D+00 1720 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1721 ----- ------------ --------------- ----- ------------ --------------- 1722 6 4.959476 1 Xe s 5 1.736220 1 Xe s 1723 34 -1.235184 1 Xe dxx 37 -1.235184 1 Xe dyy 1724 39 -1.235184 1 Xe dzz 4 0.751095 1 Xe s 1725 28 0.670862 1 Xe dxx 31 0.670862 1 Xe dyy 1726 33 0.670862 1 Xe dzz 3 -0.389345 1 Xe s 1727 1728 Vector 29 Occ=0.000000D+00 E= 2.022182D-01 1729 MO Center= 7.4D-15, 4.5D-14, 2.9D-14, r^2= 5.0D+00 1730 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1731 ----- ------------ --------------- ----- ------------ --------------- 1732 20 -1.115213 1 Xe py 17 1.028732 1 Xe py 1733 21 -0.707867 1 Xe pz 18 0.652974 1 Xe pz 1734 14 0.417888 1 Xe py 15 0.265249 1 Xe pz 1735 19 -0.194911 1 Xe px 11 0.179394 1 Xe py 1736 16 0.179797 1 Xe px 1737 1738 Vector 30 Occ=0.000000D+00 E= 2.022182D-01 1739 MO Center= 1.1D-15, 7.7D-15, -1.2D-14, r^2= 5.0D+00 1740 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1741 ----- ------------ --------------- ----- ------------ --------------- 1742 21 -1.131871 1 Xe pz 18 1.044097 1 Xe pz 1743 20 0.692339 1 Xe py 17 -0.638650 1 Xe py 1744 15 0.424130 1 Xe pz 14 -0.259430 1 Xe py 1745 12 0.182073 1 Xe pz 1746 1747 Vector 31 Occ=0.000000D+00 E= 2.022182D-01 1748 MO Center= 1.4D-14, 1.7D-14, -3.9D-15, r^2= 5.0D+00 1749 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1750 ----- ------------ --------------- ----- ------------ --------------- 1751 19 -1.312430 1 Xe px 16 1.210655 1 Xe px 1752 13 0.491789 1 Xe px 20 0.244404 1 Xe py 1753 17 -0.225451 1 Xe py 10 0.211118 1 Xe px 1754 1755 Vector 32 Occ=0.000000D+00 E= 3.052826D-01 1756 MO Center= -2.9D-15, -1.8D-15, -9.3D-15, r^2= 1.9D+00 1757 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1758 ----- ------------ --------------- ----- ------------ --------------- 1759 36 1.315505 1 Xe dxz 38 -1.101062 1 Xe dyz 1760 30 0.450359 1 Xe dxz 32 -0.376945 1 Xe dyz 1761 34 0.341738 1 Xe dxx 37 -0.193517 1 Xe dyy 1762 24 -0.160715 1 Xe dxz 1763 1764 Vector 33 Occ=0.000000D+00 E= 3.052826D-01 1765 MO Center= -3.3D-14, -1.4D-15, 7.4D-15, r^2= 1.9D+00 1766 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1767 ----- ------------ --------------- ----- ------------ --------------- 1768 34 0.955388 1 Xe dxx 37 -0.712082 1 Xe dyy 1769 36 -0.410843 1 Xe dxz 38 0.409654 1 Xe dyz 1770 28 0.327074 1 Xe dxx 31 -0.243779 1 Xe dyy 1771 39 -0.243305 1 Xe dzz 1772 1773 Vector 34 Occ=0.000000D+00 E= 3.052826D-01 1774 MO Center= 2.1D-15, 3.5D-15, 1.8D-15, r^2= 1.9D+00 1775 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1776 ----- ------------ --------------- ----- ------------ --------------- 1777 39 1.008567 1 Xe dzz 37 -0.741860 1 Xe dyy 1778 33 0.345279 1 Xe dzz 34 -0.266707 1 Xe dxx 1779 31 -0.253973 1 Xe dyy 1780 1781 Vector 35 Occ=0.000000D+00 E= 3.052826D-01 1782 MO Center= 2.2D-15, 2.5D-15, 6.2D-16, r^2= 1.9D+00 1783 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1784 ----- ------------ --------------- ----- ------------ --------------- 1785 38 1.374668 1 Xe dyz 36 1.176327 1 Xe dxz 1786 32 0.470613 1 Xe dyz 30 0.402711 1 Xe dxz 1787 26 -0.167943 1 Xe dyz 1788 1789 Vector 36 Occ=0.000000D+00 E= 3.052826D-01 1790 MO Center= 1.5D-15, -4.9D-15, 1.8D-16, r^2= 1.9D+00 1791 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1792 ----- ------------ --------------- ----- ------------ --------------- 1793 35 1.805776 1 Xe dxy 29 0.618201 1 Xe dxy 1794 23 -0.220611 1 Xe dxy 38 0.184988 1 Xe dyz 1795 1796 Vector 37 Occ=0.000000D+00 E= 1.148431D+00 1797 MO Center= -7.9D-15, 2.2D-15, 1.5D-15, r^2= 2.8D+00 1798 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1799 ----- ------------ --------------- ----- ------------ --------------- 1800 6 5.813889 1 Xe s 34 -2.744418 1 Xe dxx 1801 37 -2.744418 1 Xe dyy 39 -2.744418 1 Xe dzz 1802 28 1.504924 1 Xe dxx 31 1.504924 1 Xe dyy 1803 33 1.504924 1 Xe dzz 5 -1.352060 1 Xe s 1804 4 1.255338 1 Xe s 2 -0.153620 1 Xe s 1805 1806 1807 Parallel integral file used 4 records with 0 large values 1808 1809 1810 Task times cpu: 1.1s wall: 1.2s 1811 1812 1813 NWChem Input Module 1814 ------------------- 1815 1816 1817 1818 NWChem DFT Module 1819 ----------------- 1820 1821 1822 1823 1824 Summary of "ao basis" -> "ao basis" (cartesian) 1825 ------------------------------------------------------------------------------ 1826 Tag Description Shells Functions and Types 1827 ---------------- ------------------------------ ------ --------------------- 1828 Xe user specified 14 39 6s5p3d 1829 1830 1831 Caching 1-el integrals 1832 1833 General Information 1834 ------------------- 1835 SCF calculation type: DFT 1836 Wavefunction type: closed shell. 1837 No. of atoms : 1 1838 No. of electrons : 54 1839 Alpha electrons : 27 1840 Beta electrons : 27 1841 Charge : 0 1842 Spin multiplicity: 1 1843 Use of symmetry is: off; symmetry adaption is: off 1844 Maximum number of iterations: 30 1845 AO basis - number of functions: 39 1846 number of shells: 14 1847 Convergence on energy requested: 1.00D-06 1848 Convergence on density requested: 1.00D-05 1849 Convergence on gradient requested: 5.00D-04 1850 1851 XC Information 1852 -------------- 1853 Slater Exchange Functional 1.000 local 1854 VWN V Correlation Functional 1.000 local 1855 1856 Grid Information 1857 ---------------- 1858 Grid used for XC integration: medium 1859 Radial quadrature: Mura-Knowles 1860 Angular quadrature: Lebedev. 1861 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 1862 --- ---------- --------- --------- --------- 1863 Xe 1.40 123 6.0 590 1864 Grid pruning is: on 1865 Number of quadrature shells: 123 1866 Spatial weights used: Erf1 1867 1868 Convergence Information 1869 ----------------------- 1870 Convergence aids based upon iterative change in 1871 total energy or number of iterations. 1872 Levelshifting, if invoked, occurs when the 1873 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 1874 DIIS, if invoked, will attempt to extrapolate 1875 using up to (NFOCK): 10 stored Fock matrices. 1876 1877 Damping( 0%) Levelshifting(0.5) DIIS 1878 --------------- ------------------- --------------- 1879 dE on: start ASAP start 1880 dE off: 2 iters 30 iters 30 iters 1881 1882 1883 Screening Tolerance Information 1884 ------------------------------- 1885 Density screening/tol_rho: 1.00D-10 1886 AO Gaussian exp screening on grid/accAOfunc: 14 1887 CD Gaussian exp screening on grid/accCDfunc: 20 1888 XC Gaussian exp screening on grid/accXCfunc: 20 1889 Schwarz screening/accCoul: 1.00D-08 1890 1891 ================================== 1892 === Current Density Functional === 1893 ================================== 1894 1895 1.00000000 Becke88 Exchange (AD Becke, Phys.Rev.A 38, 3098 (1988) doi:10.1103/PhysRevA.38.3098) 1896 1897 Superposition of Atomic Density Guess 1898 ------------------------------------- 1899 1900 Sum of atomic energies: -7231.25406038 1901 1902 Non-variational initial energy 1903 ------------------------------ 1904 1905 Total energy = -7231.254059 1906 1-e energy = -9930.471514 1907 2-e energy = 2699.217456 1908 HOMO = -0.458186 1909 LUMO = 0.296206 1910 1911 Time after variat. SCF: 2.3 1912 Time prior to 1st pass: 2.3 1913 1914 #quartets = 5.565D+03 #integrals = 5.176D+04 #direct = 0.0% #cached =100.0% 1915 1916 1917 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 1918 Record size in doubles = 65536 No. of integs per rec = 43688 1919 Max. records in memory = 4 Max. records in file = 47499998 1920 No. of bits per label = 8 No. of bits per value = 64 1921 1922 1923File balance: exchanges= 0 moved= 0 time= 0.0 1924 1925 1926 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 1927 Record size in doubles = 12289 No. of grid_pts per rec = 3070 1928 Max. records in memory = 8 Max. recs in file = 253312716 1929 1930 1931 Memory utilization after 1st SCF pass: 1932 Heap Space remaining (MW): 12.74 12740770 1933 Stack Space remaining (MW): 13.11 13106904 1934 1935 convergence iter energy DeltaE RMS-Dens Diis-err time 1936 ---------------- ----- ----------------- --------- --------- --------- ------ 1937 d= 0,ls=0.0,diis 1 -7231.2775905850 -7.23D+03 1.38D-02 3.70D+00 2.7 1938 d= 0,ls=0.0,diis 2 -7231.2841174279 -6.53D-03 9.05D-04 1.32D-03 2.7 1939 d= 0,ls=0.0,diis 3 -7231.2841310450 -1.36D-05 9.82D-05 1.91D-06 2.8 1940 d= 0,ls=0.0,diis 4 -7231.2841311584 -1.13D-07 3.37D-05 1.49D-07 2.9 1941 d= 0,ls=0.0,diis 5 -7231.2841311862 -2.78D-08 9.92D-06 3.46D-08 2.9 1942 1943 1944 Total DFT energy = -7231.284131186160 1945 One electron energy = -9930.205445454769 1946 Coulomb energy = 2877.758902254155 1947 Exchange-Corr. energy = -178.837587985546 1948 Nuclear repulsion energy = 0.000000000000 1949 1950 Numeric. integr. density = 54.000000040043 1951 1952 Total iterative time = 0.6s 1953 1954 1955 1956 DFT Final Molecular Orbital Analysis 1957 ------------------------------------ 1958 1959 Vector 17 Occ=2.000000D+00 E=-5.042774D+00 1960 MO Center= 1.2D-16, -1.8D-16, 7.3D-17, r^2= 1.9D-01 1961 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1962 ----- ------------ --------------- ----- ------------ --------------- 1963 14 -0.775615 1 Xe py 13 0.716440 1 Xe px 1964 15 0.545160 1 Xe pz 11 -0.477827 1 Xe py 1965 10 0.441372 1 Xe px 12 0.335853 1 Xe pz 1966 1967 Vector 18 Occ=2.000000D+00 E=-5.042774D+00 1968 MO Center= 1.3D-16, -5.9D-16, -3.9D-16, r^2= 1.9D-01 1969 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1970 ----- ------------ --------------- ----- ------------ --------------- 1971 15 0.822404 1 Xe pz 14 0.817595 1 Xe py 1972 12 0.506652 1 Xe pz 11 0.503690 1 Xe py 1973 13 0.259334 1 Xe px 10 0.159766 1 Xe px 1974 1975 Vector 19 Occ=2.000000D+00 E=-2.251855D+00 1976 MO Center= 9.8D-18, -2.2D-17, 1.8D-16, r^2= 2.5D-01 1977 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1978 ----- ------------ --------------- ----- ------------ --------------- 1979 33 1.071693 1 Xe dzz 28 -0.583633 1 Xe dxx 1980 31 -0.488060 1 Xe dyy 27 -0.429877 1 Xe dzz 1981 22 0.234107 1 Xe dxx 25 0.195770 1 Xe dyy 1982 1983 Vector 20 Occ=2.000000D+00 E=-2.251855D+00 1984 MO Center= -1.9D-16, -7.3D-17, 5.9D-18, r^2= 2.5D-01 1985 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1986 ----- ------------ --------------- ----- ------------ --------------- 1987 29 1.651842 1 Xe dxy 30 0.812529 1 Xe dxz 1988 23 -0.662585 1 Xe dxy 24 -0.325921 1 Xe dxz 1989 32 -0.271360 1 Xe dyz 1990 1991 Vector 21 Occ=2.000000D+00 E=-2.251855D+00 1992 MO Center= -2.8D-16, 6.4D-17, 1.7D-17, r^2= 2.5D-01 1993 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1994 ----- ------------ --------------- ----- ------------ --------------- 1995 31 -0.949678 1 Xe dyy 28 0.901118 1 Xe dxx 1996 25 0.380934 1 Xe dyy 22 -0.361456 1 Xe dxx 1997 32 -0.210947 1 Xe dyz 1998 1999 Vector 22 Occ=2.000000D+00 E=-2.251855D+00 2000 MO Center= -3.9D-17, 1.3D-17, -1.4D-16, r^2= 2.5D-01 2001 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2002 ----- ------------ --------------- ----- ------------ --------------- 2003 32 1.805110 1 Xe dyz 26 -0.724064 1 Xe dyz 2004 29 0.377102 1 Xe dxy 30 -0.180413 1 Xe dxz 2005 23 -0.151263 1 Xe dxy 2006 2007 Vector 23 Occ=2.000000D+00 E=-2.251855D+00 2008 MO Center= -1.8D-16, -4.3D-17, 3.9D-17, r^2= 2.5D-01 2009 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2010 ----- ------------ --------------- ----- ------------ --------------- 2011 30 1.666923 1 Xe dxz 29 -0.770738 1 Xe dxy 2012 24 -0.668635 1 Xe dxz 32 0.316552 1 Xe dyz 2013 23 0.309158 1 Xe dxy 2014 2015 Vector 24 Occ=2.000000D+00 E=-6.280891D-01 2016 MO Center= 6.8D-15, 3.9D-15, -1.2D-15, r^2= 1.2D+00 2017 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2018 ----- ------------ --------------- ----- ------------ --------------- 2019 5 0.693894 1 Xe s 4 0.628980 1 Xe s 2020 6 -0.457251 1 Xe s 3 -0.287285 1 Xe s 2021 2022 Vector 25 Occ=2.000000D+00 E=-2.687018D-01 2023 MO Center= -9.5D-15, 3.9D-16, -1.4D-15, r^2= 1.8D+00 2024 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2025 ----- ------------ --------------- ----- ------------ --------------- 2026 16 0.917220 1 Xe px 13 0.549670 1 Xe px 2027 19 0.252436 1 Xe px 10 0.248857 1 Xe px 2028 2029 Vector 26 Occ=2.000000D+00 E=-2.687018D-01 2030 MO Center= 7.5D-16, 1.3D-15, 6.2D-16, r^2= 1.8D+00 2031 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2032 ----- ------------ --------------- ----- ------------ --------------- 2033 18 0.903300 1 Xe pz 15 0.541328 1 Xe pz 2034 21 0.248605 1 Xe pz 12 0.245080 1 Xe pz 2035 17 0.165787 1 Xe py 2036 2037 Vector 27 Occ=2.000000D+00 E=-2.687018D-01 2038 MO Center= 3.1D-15, -6.2D-15, -9.9D-16, r^2= 1.8D+00 2039 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2040 ----- ------------ --------------- ----- ------------ --------------- 2041 17 0.908460 1 Xe py 14 0.544421 1 Xe py 2042 20 0.250025 1 Xe py 11 0.246480 1 Xe py 2043 18 -0.172769 1 Xe pz 2044 2045 Vector 28 Occ=0.000000D+00 E= 1.708736D-01 2046 MO Center= -8.1D-14, 9.1D-14, -1.7D-14, r^2= 4.2D+00 2047 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2048 ----- ------------ --------------- ----- ------------ --------------- 2049 6 4.930579 1 Xe s 5 1.745298 1 Xe s 2050 34 -1.221204 1 Xe dxx 37 -1.221204 1 Xe dyy 2051 39 -1.221204 1 Xe dzz 4 0.737985 1 Xe s 2052 28 0.659874 1 Xe dxx 31 0.659874 1 Xe dyy 2053 33 0.659874 1 Xe dzz 3 -0.389479 1 Xe s 2054 2055 Vector 29 Occ=0.000000D+00 E= 2.086911D-01 2056 MO Center= -8.9D-15, -7.7D-15, -1.2D-14, r^2= 5.0D+00 2057 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2058 ----- ------------ --------------- ----- ------------ --------------- 2059 21 -1.071846 1 Xe pz 18 0.986070 1 Xe pz 2060 20 -0.734727 1 Xe py 17 0.675929 1 Xe py 2061 15 0.400208 1 Xe pz 19 -0.309913 1 Xe px 2062 16 0.285112 1 Xe px 14 0.274334 1 Xe py 2063 12 0.171800 1 Xe pz 2064 2065 Vector 30 Occ=0.000000D+00 E= 2.086911D-01 2066 MO Center= -2.0D-14, -4.2D-14, 3.6D-14, r^2= 5.0D+00 2067 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2068 ----- ------------ --------------- ----- ------------ --------------- 2069 20 -0.997158 1 Xe py 17 0.917358 1 Xe py 2070 21 0.797274 1 Xe pz 18 -0.733471 1 Xe pz 2071 19 -0.393388 1 Xe px 14 0.372321 1 Xe py 2072 16 0.361907 1 Xe px 15 -0.297688 1 Xe pz 2073 11 0.159829 1 Xe py 2074 2075 Vector 31 Occ=0.000000D+00 E= 2.086911D-01 2076 MO Center= 9.1D-14, -5.4D-14, 4.3D-14, r^2= 5.0D+00 2077 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2078 ----- ------------ --------------- ----- ------------ --------------- 2079 19 -1.238516 1 Xe px 16 1.139402 1 Xe px 2080 20 0.500576 1 Xe py 13 0.462440 1 Xe px 2081 17 -0.460516 1 Xe py 10 0.198515 1 Xe px 2082 14 -0.186906 1 Xe py 2083 2084 Vector 32 Occ=0.000000D+00 E= 3.049894D-01 2085 MO Center= -1.4D-14, 2.2D-15, -1.2D-14, r^2= 1.9D+00 2086 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2087 ----- ------------ --------------- ----- ------------ --------------- 2088 39 0.942982 1 Xe dzz 34 -0.736675 1 Xe dxx 2089 36 -0.551084 1 Xe dxz 33 0.322958 1 Xe dzz 2090 28 -0.252301 1 Xe dxx 37 -0.206307 1 Xe dyy 2091 30 -0.188738 1 Xe dxz 38 0.165908 1 Xe dyz 2092 35 0.154939 1 Xe dxy 2093 2094 Vector 33 Occ=0.000000D+00 E= 3.049894D-01 2095 MO Center= 9.5D-16, -3.8D-15, -1.4D-14, r^2= 1.9D+00 2096 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2097 ----- ------------ --------------- ----- ------------ --------------- 2098 36 1.470386 1 Xe dxz 37 -0.587317 1 Xe dyy 2099 30 0.503586 1 Xe dxz 39 0.436527 1 Xe dzz 2100 31 -0.201148 1 Xe dyy 24 -0.179728 1 Xe dxz 2101 38 -0.151704 1 Xe dyz 34 0.150791 1 Xe dxx 2102 2103 Vector 34 Occ=0.000000D+00 E= 3.049894D-01 2104 MO Center= -1.3D-15, -1.5D-15, -5.5D-16, r^2= 1.9D+00 2105 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2106 ----- ------------ --------------- ----- ------------ --------------- 2107 35 1.642627 1 Xe dxy 38 0.738817 1 Xe dyz 2108 29 0.562576 1 Xe dxy 32 0.253034 1 Xe dyz 2109 23 -0.200781 1 Xe dxy 36 0.185699 1 Xe dxz 2110 2111 Vector 35 Occ=0.000000D+00 E= 3.049894D-01 2112 MO Center= 3.2D-14, 1.5D-14, -2.1D-14, r^2= 1.9D+00 2113 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2114 ----- ------------ --------------- ----- ------------ --------------- 2115 36 0.858308 1 Xe dxz 37 0.838246 1 Xe dyy 2116 34 -0.725520 1 Xe dxx 30 0.293958 1 Xe dxz 2117 31 0.287087 1 Xe dyy 38 -0.283219 1 Xe dyz 2118 28 -0.248480 1 Xe dxx 2119 2120 Vector 36 Occ=0.000000D+00 E= 3.049894D-01 2121 MO Center= -1.0D-15, 3.2D-15, 2.2D-15, r^2= 1.9D+00 2122 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2123 ----- ------------ --------------- ----- ------------ --------------- 2124 38 1.620975 1 Xe dyz 35 -0.758628 1 Xe dxy 2125 32 0.555161 1 Xe dyz 29 -0.259819 1 Xe dxy 2126 36 0.259340 1 Xe dxz 26 -0.198134 1 Xe dyz 2127 2128 Vector 37 Occ=0.000000D+00 E= 1.150559D+00 2129 MO Center= 5.8D-16, 3.6D-16, -2.4D-16, r^2= 2.8D+00 2130 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2131 ----- ------------ --------------- ----- ------------ --------------- 2132 6 5.835959 1 Xe s 34 -2.749324 1 Xe dxx 2133 37 -2.749324 1 Xe dyy 39 -2.749324 1 Xe dzz 2134 28 1.505178 1 Xe dxx 31 1.505178 1 Xe dyy 2135 33 1.505178 1 Xe dzz 5 -1.342212 1 Xe s 2136 4 1.253193 1 Xe s 2 -0.153845 1 Xe s 2137 2138 2139 Parallel integral file used 4 records with 0 large values 2140 2141 2142 Task times cpu: 1.0s wall: 1.0s 2143 2144 2145 NWChem Input Module 2146 ------------------- 2147 2148 2149 2150 NWChem DFT Module 2151 ----------------- 2152 2153 2154 2155 2156 Summary of "ao basis" -> "ao basis" (cartesian) 2157 ------------------------------------------------------------------------------ 2158 Tag Description Shells Functions and Types 2159 ---------------- ------------------------------ ------ --------------------- 2160 Xe user specified 14 39 6s5p3d 2161 2162 2163 Caching 1-el integrals 2164 2165 General Information 2166 ------------------- 2167 SCF calculation type: DFT 2168 Wavefunction type: closed shell. 2169 No. of atoms : 1 2170 No. of electrons : 54 2171 Alpha electrons : 27 2172 Beta electrons : 27 2173 Charge : 0 2174 Spin multiplicity: 1 2175 Use of symmetry is: off; symmetry adaption is: off 2176 Maximum number of iterations: 30 2177 AO basis - number of functions: 39 2178 number of shells: 14 2179 Convergence on energy requested: 1.00D-06 2180 Convergence on density requested: 1.00D-05 2181 Convergence on gradient requested: 5.00D-04 2182 2183 XC Information 2184 -------------- 2185 Slater Exchange Functional 1.000 local 2186 VWN V Correlation Functional 1.000 local 2187 2188 Grid Information 2189 ---------------- 2190 Grid used for XC integration: medium 2191 Radial quadrature: Mura-Knowles 2192 Angular quadrature: Lebedev. 2193 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 2194 --- ---------- --------- --------- --------- 2195 Xe 1.40 123 6.0 590 2196 Grid pruning is: on 2197 Number of quadrature shells: 123 2198 Spatial weights used: Erf1 2199 2200 Convergence Information 2201 ----------------------- 2202 Convergence aids based upon iterative change in 2203 total energy or number of iterations. 2204 Levelshifting, if invoked, occurs when the 2205 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 2206 DIIS, if invoked, will attempt to extrapolate 2207 using up to (NFOCK): 10 stored Fock matrices. 2208 2209 Damping( 0%) Levelshifting(0.5) DIIS 2210 --------------- ------------------- --------------- 2211 dE on: start ASAP start 2212 dE off: 2 iters 30 iters 30 iters 2213 2214 2215 Screening Tolerance Information 2216 ------------------------------- 2217 Density screening/tol_rho: 1.00D-10 2218 AO Gaussian exp screening on grid/accAOfunc: 14 2219 CD Gaussian exp screening on grid/accCDfunc: 20 2220 XC Gaussian exp screening on grid/accXCfunc: 20 2221 Schwarz screening/accCoul: 1.00D-08 2222 2223 ================================== 2224 === Current Density Functional === 2225 ================================== 2226 2227 0.19430000 Hartree-Fock Exchange 2228 1.00000000 B97 Exchange (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) 2229 2230 Superposition of Atomic Density Guess 2231 ------------------------------------- 2232 2233 Sum of atomic energies: -7231.25406038 2234 2235 Non-variational initial energy 2236 ------------------------------ 2237 2238 Total energy = -7231.254059 2239 1-e energy = -9930.471514 2240 2-e energy = 2699.217456 2241 HOMO = -0.458186 2242 LUMO = 0.296206 2243 2244 Time after variat. SCF: 3.3 2245 Time prior to 1st pass: 3.3 2246 2247 #quartets = 5.565D+03 #integrals = 5.176D+04 #direct = 0.0% #cached =100.0% 2248 2249 2250 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 2251 Record size in doubles = 65536 No. of integs per rec = 43688 2252 Max. records in memory = 4 Max. records in file = 47499998 2253 No. of bits per label = 8 No. of bits per value = 64 2254 2255 2256File balance: exchanges= 0 moved= 0 time= 0.0 2257 2258 2259 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 2260 Record size in doubles = 12289 No. of grid_pts per rec = 3070 2261 Max. records in memory = 8 Max. recs in file = 253312716 2262 2263 2264 Memory utilization after 1st SCF pass: 2265 Heap Space remaining (MW): 12.74 12740770 2266 Stack Space remaining (MW): 13.11 13106904 2267 2268 convergence iter energy DeltaE RMS-Dens Diis-err time 2269 ---------------- ----- ----------------- --------- --------- --------- ------ 2270 d= 0,ls=0.0,diis 1 -7229.8982276775 -7.23D+03 1.07D-02 2.94D+00 3.7 2271 d= 0,ls=0.0,diis 2 -7229.9022909000 -4.06D-03 8.24D-04 6.31D-04 3.7 2272 d= 0,ls=0.0,diis 3 -7229.9022969436 -6.04D-06 7.98D-05 1.79D-06 3.8 2273 d= 0,ls=0.0,diis 4 -7229.9022970313 -8.77D-08 2.87D-05 2.28D-07 3.9 2274 d= 0,ls=0.0,diis 5 -7229.9022970597 -2.84D-08 4.23D-06 5.14D-09 3.9 2275 2276 2277 Total DFT energy = -7229.902297059660 2278 One electron energy = -9930.321098194858 2279 Coulomb energy = 2877.883519953979 2280 Exchange-Corr. energy = -177.464718818781 2281 Nuclear repulsion energy = 0.000000000000 2282 2283 Numeric. integr. density = 54.000000039184 2284 2285 Total iterative time = 0.6s 2286 2287 2288 2289 DFT Final Molecular Orbital Analysis 2290 ------------------------------------ 2291 2292 Vector 17 Occ=2.000000D+00 E=-5.229701D+00 2293 MO Center= 1.4D-17, -1.6D-16, -1.7D-16, r^2= 1.9D-01 2294 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2295 ----- ------------ --------------- ----- ------------ --------------- 2296 13 1.042750 1 Xe px 10 0.641638 1 Xe px 2297 14 0.571141 1 Xe py 11 0.351442 1 Xe py 2298 7 -0.188232 1 Xe px 2299 2300 Vector 18 Occ=2.000000D+00 E=-5.229701D+00 2301 MO Center= 4.1D-17, -1.5D-16, -3.1D-16, r^2= 1.9D-01 2302 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2303 ----- ------------ --------------- ----- ------------ --------------- 2304 15 0.967366 1 Xe pz 14 0.607291 1 Xe py 2305 12 0.595252 1 Xe pz 11 0.373686 1 Xe py 2306 13 -0.330058 1 Xe px 10 -0.203095 1 Xe px 2307 9 -0.174624 1 Xe pz 2308 2309 Vector 19 Occ=2.000000D+00 E=-2.352417D+00 2310 MO Center= 4.7D-17, 1.6D-16, 9.8D-17, r^2= 2.5D-01 2311 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2312 ----- ------------ --------------- ----- ------------ --------------- 2313 29 0.985560 1 Xe dxy 33 -0.793002 1 Xe dzz 2314 31 0.765074 1 Xe dyy 23 -0.394628 1 Xe dxy 2315 27 0.317526 1 Xe dzz 25 -0.306344 1 Xe dyy 2316 30 0.261601 1 Xe dxz 2317 2318 Vector 20 Occ=2.000000D+00 E=-2.352417D+00 2319 MO Center= 2.8D-16, -3.1D-16, -1.9D-16, r^2= 2.5D-01 2320 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2321 ----- ------------ --------------- ----- ------------ --------------- 2322 29 1.492578 1 Xe dxy 23 -0.597644 1 Xe dxy 2323 33 0.564556 1 Xe dzz 31 -0.451822 1 Xe dyy 2324 30 0.410948 1 Xe dxz 27 -0.226054 1 Xe dzz 2325 25 0.180914 1 Xe dyy 24 -0.164548 1 Xe dxz 2326 2327 Vector 21 Occ=2.000000D+00 E=-2.352417D+00 2328 MO Center= 1.4D-16, -1.7D-16, -2.0D-16, r^2= 2.5D-01 2329 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2330 ----- ------------ --------------- ----- ------------ --------------- 2331 28 1.068524 1 Xe dxx 31 -0.607508 1 Xe dyy 2332 33 -0.461016 1 Xe dzz 22 -0.427848 1 Xe dxx 2333 25 0.243253 1 Xe dyy 27 0.184595 1 Xe dzz 2334 30 0.165018 1 Xe dxz 2335 2336 Vector 22 Occ=2.000000D+00 E=-2.352417D+00 2337 MO Center= 4.5D-17, -1.6D-17, 1.6D-16, r^2= 2.5D-01 2338 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2339 ----- ------------ --------------- ----- ------------ --------------- 2340 30 1.712164 1 Xe dxz 24 -0.685568 1 Xe dxz 2341 32 0.598543 1 Xe dyz 29 -0.419944 1 Xe dxy 2342 26 -0.239663 1 Xe dyz 23 0.168150 1 Xe dxy 2343 2344 Vector 23 Occ=2.000000D+00 E=-2.352417D+00 2345 MO Center= -3.8D-17, -5.8D-17, -1.4D-16, r^2= 2.5D-01 2346 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2347 ----- ------------ --------------- ----- ------------ --------------- 2348 32 1.759535 1 Xe dyz 26 -0.704536 1 Xe dyz 2349 30 -0.535961 1 Xe dxz 29 0.313768 1 Xe dxy 2350 24 0.214604 1 Xe dxz 2351 2352 Vector 24 Occ=2.000000D+00 E=-6.863585D-01 2353 MO Center= -3.1D-15, 1.4D-16, 2.1D-15, r^2= 1.2D+00 2354 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2355 ----- ------------ --------------- ----- ------------ --------------- 2356 5 0.691797 1 Xe s 4 0.599185 1 Xe s 2357 6 -0.454243 1 Xe s 3 -0.283888 1 Xe s 2358 2359 Vector 25 Occ=2.000000D+00 E=-3.024429D-01 2360 MO Center= -5.9D-15, 5.1D-15, 1.0D-14, r^2= 1.8D+00 2361 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2362 ----- ------------ --------------- ----- ------------ --------------- 2363 18 0.709142 1 Xe pz 17 -0.593867 1 Xe py 2364 15 0.424074 1 Xe pz 14 -0.355138 1 Xe py 2365 12 0.191652 1 Xe pz 21 0.192589 1 Xe pz 2366 11 -0.160498 1 Xe py 20 -0.161283 1 Xe py 2367 2368 Vector 26 Occ=2.000000D+00 E=-3.024429D-01 2369 MO Center= 3.0D-15, -7.0D-16, -5.2D-16, r^2= 1.8D+00 2370 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2371 ----- ------------ --------------- ----- ------------ --------------- 2372 16 0.924942 1 Xe px 13 0.553124 1 Xe px 2373 10 0.249974 1 Xe px 19 0.251197 1 Xe px 2374 2375 Vector 27 Occ=2.000000D+00 E=-3.024429D-01 2376 MO Center= -1.5D-15, -9.2D-16, -1.6D-15, r^2= 1.8D+00 2377 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2378 ----- ------------ --------------- ----- ------------ --------------- 2379 17 0.712104 1 Xe py 18 0.595611 1 Xe pz 2380 14 0.425845 1 Xe py 15 0.356181 1 Xe pz 2381 11 0.192453 1 Xe py 20 0.193394 1 Xe py 2382 12 0.160970 1 Xe pz 21 0.161757 1 Xe pz 2383 2384 Vector 28 Occ=0.000000D+00 E= 2.030314D-01 2385 MO Center= 1.6D-13, -5.1D-15, -2.7D-13, r^2= 4.2D+00 2386 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2387 ----- ------------ --------------- ----- ------------ --------------- 2388 6 4.999532 1 Xe s 5 1.732506 1 Xe s 2389 34 -1.254615 1 Xe dxx 37 -1.254615 1 Xe dyy 2390 39 -1.254615 1 Xe dzz 4 0.753179 1 Xe s 2391 28 0.677135 1 Xe dxx 31 0.677135 1 Xe dyy 2392 33 0.677135 1 Xe dzz 3 -0.389469 1 Xe s 2393 2394 Vector 29 Occ=0.000000D+00 E= 2.355502D-01 2395 MO Center= 6.2D-16, 3.3D-14, -9.4D-15, r^2= 5.0D+00 2396 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2397 ----- ------------ --------------- ----- ------------ --------------- 2398 20 -1.099184 1 Xe py 17 1.009295 1 Xe py 2399 19 -0.661298 1 Xe px 16 0.607219 1 Xe px 2400 14 0.408835 1 Xe py 21 -0.374926 1 Xe pz 2401 18 0.344265 1 Xe pz 13 0.245966 1 Xe px 2402 11 0.175174 1 Xe py 2403 2404 Vector 30 Occ=0.000000D+00 E= 2.355502D-01 2405 MO Center= 4.8D-14, -4.9D-14, 6.0D-14, r^2= 5.0D+00 2406 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2407 ----- ------------ --------------- ----- ------------ --------------- 2408 21 -0.884580 1 Xe pz 18 0.812241 1 Xe pz 2409 20 0.720493 1 Xe py 19 -0.696058 1 Xe px 2410 17 -0.661573 1 Xe py 16 0.639136 1 Xe px 2411 15 0.329015 1 Xe pz 14 -0.267983 1 Xe py 2412 13 0.258895 1 Xe px 2413 2414 Vector 31 Occ=0.000000D+00 E= 2.355502D-01 2415 MO Center= -2.1D-13, 4.8D-14, 2.3D-13, r^2= 5.0D+00 2416 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2417 ----- ------------ --------------- ----- ------------ --------------- 2418 19 -0.929665 1 Xe px 21 0.928998 1 Xe pz 2419 16 0.853639 1 Xe px 18 -0.853027 1 Xe pz 2420 13 0.345784 1 Xe px 15 -0.345536 1 Xe pz 2421 20 0.242435 1 Xe py 17 -0.222609 1 Xe py 2422 2423 Vector 32 Occ=0.000000D+00 E= 3.397984D-01 2424 MO Center= -9.1D-15, -3.0D-14, -1.8D-14, r^2= 1.9D+00 2425 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2426 ----- ------------ --------------- ----- ------------ --------------- 2427 39 0.999824 1 Xe dzz 37 -0.776181 1 Xe dyy 2428 33 0.341561 1 Xe dzz 31 -0.265159 1 Xe dyy 2429 34 -0.223643 1 Xe dxx 2430 2431 Vector 33 Occ=0.000000D+00 E= 3.397984D-01 2432 MO Center= 1.2D-14, -2.9D-15, 5.4D-17, r^2= 1.9D+00 2433 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2434 ----- ------------ --------------- ----- ------------ --------------- 2435 34 1.025377 1 Xe dxx 37 -0.706369 1 Xe dyy 2436 28 0.350290 1 Xe dxx 39 -0.319008 1 Xe dzz 2437 31 -0.241310 1 Xe dyy 2438 2439 Vector 34 Occ=0.000000D+00 E= 3.397984D-01 2440 MO Center= 2.3D-15, 2.1D-15, -4.9D-16, r^2= 1.9D+00 2441 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2442 ----- ------------ --------------- ----- ------------ --------------- 2443 35 1.712757 1 Xe dxy 29 0.585113 1 Xe dxy 2444 38 -0.526277 1 Xe dyz 36 0.306166 1 Xe dxz 2445 23 -0.208431 1 Xe dxy 32 -0.179787 1 Xe dyz 2446 2447 Vector 35 Occ=0.000000D+00 E= 3.397984D-01 2448 MO Center= 5.3D-15, 9.0D-16, -3.3D-15, r^2= 1.9D+00 2449 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2450 ----- ------------ --------------- ----- ------------ --------------- 2451 36 1.789866 1 Xe dxz 30 0.611455 1 Xe dxz 2452 35 -0.267631 1 Xe dxy 24 -0.217815 1 Xe dxz 2453 38 0.170272 1 Xe dyz 2454 2455 Vector 36 Occ=0.000000D+00 E= 3.397984D-01 2456 MO Center= -2.1D-16, 9.2D-16, -5.1D-16, r^2= 1.9D+00 2457 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2458 ----- ------------ --------------- ----- ------------ --------------- 2459 38 1.731554 1 Xe dyz 32 0.591535 1 Xe dyz 2460 35 0.546881 1 Xe dxy 26 -0.210718 1 Xe dyz 2461 29 0.186826 1 Xe dxy 2462 2463 Vector 37 Occ=0.000000D+00 E= 1.200824D+00 2464 MO Center= -1.5D-15, 1.2D-17, 2.0D-15, r^2= 2.8D+00 2465 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2466 ----- ------------ --------------- ----- ------------ --------------- 2467 6 5.797480 1 Xe s 34 -2.747200 1 Xe dxx 2468 37 -2.747200 1 Xe dyy 39 -2.747200 1 Xe dzz 2469 28 1.542189 1 Xe dxx 31 1.542189 1 Xe dyy 2470 33 1.542189 1 Xe dzz 5 -1.400519 1 Xe s 2471 4 1.323990 1 Xe s 2 -0.152536 1 Xe s 2472 2473 2474 Parallel integral file used 4 records with 0 large values 2475 2476 2477 Task times cpu: 1.0s wall: 1.0s 2478 2479 2480 NWChem Input Module 2481 ------------------- 2482 2483 2484 2485 NWChem DFT Module 2486 ----------------- 2487 2488 2489 2490 2491 Summary of "ao basis" -> "ao basis" (cartesian) 2492 ------------------------------------------------------------------------------ 2493 Tag Description Shells Functions and Types 2494 ---------------- ------------------------------ ------ --------------------- 2495 Xe user specified 14 39 6s5p3d 2496 2497 2498 Caching 1-el integrals 2499 2500 General Information 2501 ------------------- 2502 SCF calculation type: DFT 2503 Wavefunction type: closed shell. 2504 No. of atoms : 1 2505 No. of electrons : 54 2506 Alpha electrons : 27 2507 Beta electrons : 27 2508 Charge : 0 2509 Spin multiplicity: 1 2510 Use of symmetry is: off; symmetry adaption is: off 2511 Maximum number of iterations: 30 2512 AO basis - number of functions: 39 2513 number of shells: 14 2514 Convergence on energy requested: 1.00D-06 2515 Convergence on density requested: 1.00D-05 2516 Convergence on gradient requested: 5.00D-04 2517 2518 XC Information 2519 -------------- 2520 Slater Exchange Functional 1.000 local 2521 VWN V Correlation Functional 1.000 local 2522 2523 Grid Information 2524 ---------------- 2525 Grid used for XC integration: medium 2526 Radial quadrature: Mura-Knowles 2527 Angular quadrature: Lebedev. 2528 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 2529 --- ---------- --------- --------- --------- 2530 Xe 1.40 123 6.0 590 2531 Grid pruning is: on 2532 Number of quadrature shells: 123 2533 Spatial weights used: Erf1 2534 2535 Convergence Information 2536 ----------------------- 2537 Convergence aids based upon iterative change in 2538 total energy or number of iterations. 2539 Levelshifting, if invoked, occurs when the 2540 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 2541 DIIS, if invoked, will attempt to extrapolate 2542 using up to (NFOCK): 10 stored Fock matrices. 2543 2544 Damping( 0%) Levelshifting(0.5) DIIS 2545 --------------- ------------------- --------------- 2546 dE on: start ASAP start 2547 dE off: 2 iters 30 iters 30 iters 2548 2549 2550 Screening Tolerance Information 2551 ------------------------------- 2552 Density screening/tol_rho: 1.00D-10 2553 AO Gaussian exp screening on grid/accAOfunc: 14 2554 CD Gaussian exp screening on grid/accCDfunc: 20 2555 XC Gaussian exp screening on grid/accXCfunc: 20 2556 Schwarz screening/accCoul: 1.00D-08 2557 2558 ================================== 2559 === Current Density Functional === 2560 ================================== 2561 2562 0.21000000 Hartree-Fock Exchange 2563 1.00000000 B97-1 Exchange (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) 2564 2565 Superposition of Atomic Density Guess 2566 ------------------------------------- 2567 2568 Sum of atomic energies: -7231.25406038 2569 2570 Non-variational initial energy 2571 ------------------------------ 2572 2573 Total energy = -7231.254059 2574 1-e energy = -9930.471514 2575 2-e energy = 2699.217456 2576 HOMO = -0.458186 2577 LUMO = 0.296206 2578 2579 Time after variat. SCF: 4.3 2580 Time prior to 1st pass: 4.3 2581 2582 #quartets = 5.565D+03 #integrals = 5.176D+04 #direct = 0.0% #cached =100.0% 2583 2584 2585 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 2586 Record size in doubles = 65536 No. of integs per rec = 43688 2587 Max. records in memory = 4 Max. records in file = 47499998 2588 No. of bits per label = 8 No. of bits per value = 64 2589 2590 2591File balance: exchanges= 0 moved= 0 time= 0.0 2592 2593 2594 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 2595 Record size in doubles = 12289 No. of grid_pts per rec = 3070 2596 Max. records in memory = 8 Max. recs in file = 253312716 2597 2598 2599 Memory utilization after 1st SCF pass: 2600 Heap Space remaining (MW): 12.74 12740770 2601 Stack Space remaining (MW): 13.11 13106904 2602 2603 convergence iter energy DeltaE RMS-Dens Diis-err time 2604 ---------------- ----- ----------------- --------- --------- --------- ------ 2605 d= 0,ls=0.0,diis 1 -7229.8327091172 -7.23D+03 1.04D-02 2.58D+00 4.7 2606 d= 0,ls=0.0,diis 2 -7229.8365429975 -3.83D-03 1.11D-03 7.00D-04 4.7 2607 d= 0,ls=0.0,diis 3 -7229.8365531982 -1.02D-05 3.29D-04 2.30D-05 4.8 2608 d= 0,ls=0.0,diis 4 -7229.8365556012 -2.40D-06 9.43D-05 2.95D-06 4.9 2609 d= 0,ls=0.0,diis 5 -7229.8365560385 -4.37D-07 3.25D-06 2.52D-09 4.9 2610 2611 2612 Total DFT energy = -7229.836556038537 2613 One electron energy = -9930.160011077083 2614 Coulomb energy = 2877.719011499030 2615 Exchange-Corr. energy = -177.395556460484 2616 Nuclear repulsion energy = 0.000000000000 2617 2618 Numeric. integr. density = 54.000000039664 2619 2620 Total iterative time = 0.6s 2621 2622 2623 2624 DFT Final Molecular Orbital Analysis 2625 ------------------------------------ 2626 2627 Vector 17 Occ=2.000000D+00 E=-5.242782D+00 2628 MO Center= 8.2D-16, -4.6D-16, -1.9D-17, r^2= 1.9D-01 2629 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2630 ----- ------------ --------------- ----- ------------ --------------- 2631 13 1.125294 1 Xe px 10 0.692413 1 Xe px 2632 15 -0.366256 1 Xe pz 12 -0.225364 1 Xe pz 2633 7 -0.203128 1 Xe px 2634 2635 Vector 18 Occ=2.000000D+00 E=-5.242782D+00 2636 MO Center= -1.2D-16, -6.2D-16, -2.1D-15, r^2= 1.9D-01 2637 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2638 ----- ------------ --------------- ----- ------------ --------------- 2639 15 1.131040 1 Xe pz 12 0.695948 1 Xe pz 2640 13 0.363899 1 Xe px 10 0.223913 1 Xe px 2641 9 -0.204165 1 Xe pz 2642 2643 Vector 19 Occ=2.000000D+00 E=-2.358429D+00 2644 MO Center= -2.3D-16, 5.4D-16, 1.5D-16, r^2= 2.5D-01 2645 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2646 ----- ------------ --------------- ----- ------------ --------------- 2647 28 1.034436 1 Xe dxx 31 -0.737558 1 Xe dyy 2648 22 -0.414216 1 Xe dxx 33 -0.296878 1 Xe dzz 2649 25 0.295338 1 Xe dyy 32 -0.270710 1 Xe dyz 2650 2651 Vector 20 Occ=2.000000D+00 E=-2.358429D+00 2652 MO Center= 9.7D-17, 2.9D-16, 1.3D-16, r^2= 2.5D-01 2653 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2654 ----- ------------ --------------- ----- ------------ --------------- 2655 32 1.748218 1 Xe dyz 26 -0.700034 1 Xe dyz 2656 29 0.540801 1 Xe dxy 30 0.244661 1 Xe dxz 2657 23 -0.216551 1 Xe dxy 2658 2659 Vector 21 Occ=2.000000D+00 E=-2.358429D+00 2660 MO Center= -2.0D-16, 1.1D-16, 9.2D-16, r^2= 2.5D-01 2661 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2662 ----- ------------ --------------- ----- ------------ --------------- 2663 33 0.986723 1 Xe dzz 31 -0.750968 1 Xe dyy 2664 30 -0.446187 1 Xe dxz 27 -0.395111 1 Xe dzz 2665 29 -0.304483 1 Xe dxy 25 0.300708 1 Xe dyy 2666 28 -0.235754 1 Xe dxx 24 0.178665 1 Xe dxz 2667 2668 Vector 22 Occ=2.000000D+00 E=-2.358429D+00 2669 MO Center= 3.0D-16, -1.2D-16, 4.4D-17, r^2= 2.5D-01 2670 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2671 ----- ------------ --------------- ----- ------------ --------------- 2672 29 1.306974 1 Xe dxy 30 1.085085 1 Xe dxz 2673 32 -0.566987 1 Xe dyz 23 -0.523348 1 Xe dxy 2674 24 -0.434497 1 Xe dxz 33 0.301497 1 Xe dzz 2675 26 0.227037 1 Xe dyz 31 -0.179058 1 Xe dyy 2676 2677 Vector 23 Occ=2.000000D+00 E=-2.358429D+00 2678 MO Center= 6.2D-16, 1.7D-16, -1.5D-16, r^2= 2.5D-01 2679 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2680 ----- ------------ --------------- ----- ------------ --------------- 2681 30 1.429290 1 Xe dxz 29 -1.178154 1 Xe dxy 2682 24 -0.572327 1 Xe dxz 23 0.471765 1 Xe dxy 2683 32 0.164560 1 Xe dyz 2684 2685 Vector 24 Occ=2.000000D+00 E=-6.906898D-01 2686 MO Center= 6.9D-16, -1.3D-14, -1.3D-15, r^2= 1.2D+00 2687 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2688 ----- ------------ --------------- ----- ------------ --------------- 2689 5 0.691632 1 Xe s 4 0.594950 1 Xe s 2690 6 -0.457501 1 Xe s 3 -0.283452 1 Xe s 2691 2692 Vector 25 Occ=2.000000D+00 E=-3.049185D-01 2693 MO Center= 6.8D-15, 8.6D-15, 3.0D-15, r^2= 1.8D+00 2694 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2695 ----- ------------ --------------- ----- ------------ --------------- 2696 17 0.902326 1 Xe py 14 0.539934 1 Xe py 2697 20 0.246920 1 Xe py 11 0.244020 1 Xe py 2698 16 0.211704 1 Xe px 2699 2700 Vector 26 Occ=2.000000D+00 E=-3.049185D-01 2701 MO Center= 4.5D-16, -1.8D-15, -4.0D-16, r^2= 1.8D+00 2702 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2703 ----- ------------ --------------- ----- ------------ --------------- 2704 16 0.776972 1 Xe px 18 -0.468213 1 Xe pz 2705 13 0.464925 1 Xe px 15 -0.280169 1 Xe pz 2706 19 0.212617 1 Xe px 10 0.210120 1 Xe px 2707 17 -0.190694 1 Xe py 2708 2709 Vector 27 Occ=2.000000D+00 E=-3.049185D-01 2710 MO Center= -1.3D-14, 5.2D-15, 2.6D-14, r^2= 1.8D+00 2711 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2712 ----- ------------ --------------- ----- ------------ --------------- 2713 18 0.799867 1 Xe pz 15 0.478625 1 Xe pz 2714 16 0.459096 1 Xe px 13 0.274714 1 Xe px 2715 21 0.218883 1 Xe pz 12 0.216312 1 Xe pz 2716 2717 Vector 28 Occ=0.000000D+00 E= 2.041269D-01 2718 MO Center= 2.5D-13, -1.4D-13, -1.5D-14, r^2= 4.2D+00 2719 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2720 ----- ------------ --------------- ----- ------------ --------------- 2721 6 5.009099 1 Xe s 5 1.731025 1 Xe s 2722 34 -1.259278 1 Xe dxx 37 -1.259278 1 Xe dyy 2723 39 -1.259278 1 Xe dzz 4 0.754870 1 Xe s 2724 28 0.679240 1 Xe dxx 31 0.679240 1 Xe dyy 2725 33 0.679240 1 Xe dzz 3 -0.389497 1 Xe s 2726 2727 Vector 29 Occ=0.000000D+00 E= 2.369021D-01 2728 MO Center= -2.7D-14, 1.7D-13, 2.2D-14, r^2= 5.0D+00 2729 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2730 ----- ------------ --------------- ----- ------------ --------------- 2731 20 -1.304734 1 Xe py 17 1.199336 1 Xe py 2732 14 0.486060 1 Xe py 19 0.251219 1 Xe px 2733 16 -0.230925 1 Xe px 11 0.208271 1 Xe py 2734 2735 Vector 30 Occ=0.000000D+00 E= 2.369021D-01 2736 MO Center= -7.0D-15, 2.8D-15, -3.2D-14, r^2= 5.0D+00 2737 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2738 ----- ------------ --------------- ----- ------------ --------------- 2739 21 -1.312116 1 Xe pz 18 1.206122 1 Xe pz 2740 15 0.488810 1 Xe pz 19 -0.232966 1 Xe px 2741 16 0.214146 1 Xe px 12 0.209449 1 Xe pz 2742 2743 Vector 31 Occ=0.000000D+00 E= 2.369021D-01 2744 MO Center= -2.1D-13, -2.8D-14, 2.3D-14, r^2= 5.0D+00 2745 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2746 ----- ------------ --------------- ----- ------------ --------------- 2747 19 -1.291484 1 Xe px 16 1.187156 1 Xe px 2748 13 0.481124 1 Xe px 20 -0.271278 1 Xe py 2749 17 0.249363 1 Xe py 21 0.209266 1 Xe pz 2750 10 0.206156 1 Xe px 18 -0.192361 1 Xe pz 2751 2752 Vector 32 Occ=0.000000D+00 E= 3.430627D-01 2753 MO Center= -3.6D-15, 4.4D-15, -4.4D-16, r^2= 1.9D+00 2754 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2755 ----- ------------ --------------- ----- ------------ --------------- 2756 34 0.964547 1 Xe dxx 37 -0.840455 1 Xe dyy 2757 28 0.329651 1 Xe dxx 31 -0.287240 1 Xe dyy 2758 2759 Vector 33 Occ=0.000000D+00 E= 3.430627D-01 2760 MO Center= 1.9D-14, 3.9D-15, -2.8D-14, r^2= 1.9D+00 2761 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2762 ----- ------------ --------------- ----- ------------ --------------- 2763 39 1.042118 1 Xe dzz 37 -0.628527 1 Xe dyy 2764 34 -0.413592 1 Xe dxx 33 0.356162 1 Xe dzz 2765 31 -0.214810 1 Xe dyy 2766 2767 Vector 34 Occ=0.000000D+00 E= 3.430627D-01 2768 MO Center= -3.0D-15, 7.4D-15, -3.3D-15, r^2= 1.9D+00 2769 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2770 ----- ------------ --------------- ----- ------------ --------------- 2771 38 1.586540 1 Xe dyz 36 -0.767559 1 Xe dxz 2772 32 0.542228 1 Xe dyz 35 -0.444941 1 Xe dxy 2773 30 -0.262327 1 Xe dxz 26 -0.193168 1 Xe dyz 2774 29 -0.152066 1 Xe dxy 2775 2776 Vector 35 Occ=0.000000D+00 E= 3.430627D-01 2777 MO Center= -2.9D-15, -3.1D-15, -7.4D-15, r^2= 1.9D+00 2778 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2779 ----- ------------ --------------- ----- ------------ --------------- 2780 36 1.361699 1 Xe dxz 38 0.887135 1 Xe dyz 2781 35 0.814246 1 Xe dxy 30 0.465385 1 Xe dxz 2782 32 0.303194 1 Xe dyz 29 0.278283 1 Xe dxy 2783 24 -0.165793 1 Xe dxz 2784 2785 Vector 36 Occ=0.000000D+00 E= 3.430627D-01 2786 MO Center= -5.1D-15, -2.3D-14, 1.4D-14, r^2= 1.9D+00 2787 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2788 ----- ------------ --------------- ----- ------------ --------------- 2789 35 1.563093 1 Xe dxy 36 -0.927824 1 Xe dxz 2790 29 0.534215 1 Xe dxy 30 -0.317100 1 Xe dxz 2791 23 -0.190313 1 Xe dxy 2792 2793 Vector 37 Occ=0.000000D+00 E= 1.205042D+00 2794 MO Center= -7.6D-16, -3.9D-16, -6.9D-17, r^2= 2.8D+00 2795 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2796 ----- ------------ --------------- ----- ------------ --------------- 2797 6 5.791097 1 Xe s 34 -2.746487 1 Xe dxx 2798 37 -2.746487 1 Xe dyy 39 -2.746487 1 Xe dzz 2799 28 1.546173 1 Xe dxx 31 1.546173 1 Xe dyy 2800 33 1.546173 1 Xe dzz 5 -1.407545 1 Xe s 2801 4 1.331939 1 Xe s 2 -0.152378 1 Xe s 2802 2803 2804 Parallel integral file used 4 records with 0 large values 2805 2806 2807 Task times cpu: 1.0s wall: 1.0s 2808 2809 2810 NWChem Input Module 2811 ------------------- 2812 2813 2814 2815 NWChem DFT Module 2816 ----------------- 2817 2818 2819 2820 2821 Summary of "ao basis" -> "ao basis" (cartesian) 2822 ------------------------------------------------------------------------------ 2823 Tag Description Shells Functions and Types 2824 ---------------- ------------------------------ ------ --------------------- 2825 Xe user specified 14 39 6s5p3d 2826 2827 2828 Caching 1-el integrals 2829 2830 General Information 2831 ------------------- 2832 SCF calculation type: DFT 2833 Wavefunction type: closed shell. 2834 No. of atoms : 1 2835 No. of electrons : 54 2836 Alpha electrons : 27 2837 Beta electrons : 27 2838 Charge : 0 2839 Spin multiplicity: 1 2840 Use of symmetry is: off; symmetry adaption is: off 2841 Maximum number of iterations: 30 2842 AO basis - number of functions: 39 2843 number of shells: 14 2844 Convergence on energy requested: 1.00D-06 2845 Convergence on density requested: 1.00D-05 2846 Convergence on gradient requested: 5.00D-04 2847 2848 XC Information 2849 -------------- 2850 Slater Exchange Functional 1.000 local 2851 VWN V Correlation Functional 1.000 local 2852 2853 Grid Information 2854 ---------------- 2855 Grid used for XC integration: medium 2856 Radial quadrature: Mura-Knowles 2857 Angular quadrature: Lebedev. 2858 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 2859 --- ---------- --------- --------- --------- 2860 Xe 1.40 123 6.0 590 2861 Grid pruning is: on 2862 Number of quadrature shells: 123 2863 Spatial weights used: Erf1 2864 2865 Convergence Information 2866 ----------------------- 2867 Convergence aids based upon iterative change in 2868 total energy or number of iterations. 2869 Levelshifting, if invoked, occurs when the 2870 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 2871 DIIS, if invoked, will attempt to extrapolate 2872 using up to (NFOCK): 10 stored Fock matrices. 2873 2874 Damping( 0%) Levelshifting(0.5) DIIS 2875 --------------- ------------------- --------------- 2876 dE on: start ASAP start 2877 dE off: 2 iters 30 iters 30 iters 2878 2879 2880 Screening Tolerance Information 2881 ------------------------------- 2882 Density screening/tol_rho: 1.00D-10 2883 AO Gaussian exp screening on grid/accAOfunc: 14 2884 CD Gaussian exp screening on grid/accCDfunc: 20 2885 XC Gaussian exp screening on grid/accXCfunc: 20 2886 Schwarz screening/accCoul: 1.00D-08 2887 2888 ================================== 2889 === Current Density Functional === 2890 ================================== 2891 2892 1.00000000 MPW91 Exchange (Y Zhao, DG Truhlar, J.Phys.Chem.A 109, 5656 (2005) doi:10.1021/jp050536c) 2893 2894 Superposition of Atomic Density Guess 2895 ------------------------------------- 2896 2897 Sum of atomic energies: -7231.25406038 2898 2899 Non-variational initial energy 2900 ------------------------------ 2901 2902 Total energy = -7231.254059 2903 1-e energy = -9930.471514 2904 2-e energy = 2699.217456 2905 HOMO = -0.458186 2906 LUMO = 0.296206 2907 2908 Time after variat. SCF: 5.3 2909 Time prior to 1st pass: 5.3 2910 2911 #quartets = 5.565D+03 #integrals = 5.176D+04 #direct = 0.0% #cached =100.0% 2912 2913 2914 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 2915 Record size in doubles = 65536 No. of integs per rec = 43688 2916 Max. records in memory = 4 Max. records in file = 47499998 2917 No. of bits per label = 8 No. of bits per value = 64 2918 2919 2920File balance: exchanges= 0 moved= 0 time= 0.0 2921 2922 2923 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 2924 Record size in doubles = 12289 No. of grid_pts per rec = 3070 2925 Max. records in memory = 8 Max. recs in file = 253312716 2926 2927 2928 Memory utilization after 1st SCF pass: 2929 Heap Space remaining (MW): 12.74 12740770 2930 Stack Space remaining (MW): 13.11 13106904 2931 2932 convergence iter energy DeltaE RMS-Dens Diis-err time 2933 ---------------- ----- ----------------- --------- --------- --------- ------ 2934 d= 0,ls=0.0,diis 1 -7231.3440352497 -7.23D+03 1.39D-02 3.70D+00 5.7 2935 d= 0,ls=0.0,diis 2 -7231.3506721324 -6.64D-03 9.86D-04 1.36D-03 5.8 2936 d= 0,ls=0.0,diis 3 -7231.3506778655 -5.73D-06 2.45D-04 1.07D-05 5.8 2937 d= 0,ls=0.0,diis 4 -7231.3506783589 -4.93D-07 1.00D-04 2.79D-06 5.9 2938 d= 0,ls=0.0,diis 5 -7231.3506787874 -4.28D-07 9.76D-06 2.42D-08 5.9 2939 2940 2941 Total DFT energy = -7231.350678787372 2942 One electron energy = -9930.155795055456 2943 Coulomb energy = 2877.707974227599 2944 Exchange-Corr. energy = -178.902857959515 2945 Nuclear repulsion energy = 0.000000000000 2946 2947 Numeric. integr. density = 54.000000040378 2948 2949 Total iterative time = 0.6s 2950 2951 2952 2953 DFT Final Molecular Orbital Analysis 2954 ------------------------------------ 2955 2956 Vector 17 Occ=2.000000D+00 E=-5.043796D+00 2957 MO Center= 1.9D-16, -1.2D-17, 2.0D-16, r^2= 1.9D-01 2958 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2959 ----- ------------ --------------- ----- ------------ --------------- 2960 13 0.990484 1 Xe px 10 0.610208 1 Xe px 2961 14 -0.496670 1 Xe py 15 0.429298 1 Xe pz 2962 11 -0.305984 1 Xe py 12 0.264478 1 Xe pz 2963 7 -0.179054 1 Xe px 2964 2965 Vector 18 Occ=2.000000D+00 E=-5.043796D+00 2966 MO Center= 2.3D-16, -4.7D-16, -3.1D-16, r^2= 1.9D-01 2967 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2968 ----- ------------ --------------- ----- ------------ --------------- 2969 14 1.030210 1 Xe py 11 0.634683 1 Xe py 2970 15 0.514235 1 Xe pz 12 0.316805 1 Xe pz 2971 13 0.293710 1 Xe px 8 -0.186236 1 Xe py 2972 10 0.180946 1 Xe px 2973 2974 Vector 19 Occ=2.000000D+00 E=-2.253042D+00 2975 MO Center= -1.3D-16, 5.9D-17, 2.7D-16, r^2= 2.5D-01 2976 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2977 ----- ------------ --------------- ----- ------------ --------------- 2978 33 1.066016 1 Xe dzz 28 -0.638473 1 Xe dxx 2979 27 -0.427602 1 Xe dzz 31 -0.427543 1 Xe dyy 2980 22 0.256105 1 Xe dxx 25 0.171497 1 Xe dyy 2981 2982 Vector 20 Occ=2.000000D+00 E=-2.253042D+00 2983 MO Center= 1.8D-16, 4.2D-16, 8.6D-19, r^2= 2.5D-01 2984 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2985 ----- ------------ --------------- ----- ------------ --------------- 2986 29 1.272975 1 Xe dxy 31 -0.686862 1 Xe dyy 2987 28 0.653516 1 Xe dxx 23 -0.510618 1 Xe dxy 2988 25 0.275515 1 Xe dyy 22 -0.262139 1 Xe dxx 2989 32 0.184271 1 Xe dyz 30 0.163962 1 Xe dxz 2990 2991 Vector 21 Occ=2.000000D+00 E=-2.253042D+00 2992 MO Center= -1.3D-16, -2.7D-17, 4.4D-17, r^2= 2.5D-01 2993 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2994 ----- ------------ --------------- ----- ------------ --------------- 2995 29 1.354665 1 Xe dxy 31 0.689823 1 Xe dyy 2996 28 -0.560975 1 Xe dxx 23 -0.543385 1 Xe dxy 2997 25 -0.276703 1 Xe dyy 22 0.225019 1 Xe dxx 2998 32 -0.177910 1 Xe dyz 2999 3000 Vector 22 Occ=2.000000D+00 E=-2.253042D+00 3001 MO Center= -1.3D-17, -2.4D-17, -3.8D-16, r^2= 2.5D-01 3002 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3003 ----- ------------ --------------- ----- ------------ --------------- 3004 32 1.763358 1 Xe dyz 26 -0.707320 1 Xe dyz 3005 30 0.533672 1 Xe dxz 24 -0.214067 1 Xe dxz 3006 31 0.167542 1 Xe dyy 3007 3008 Vector 23 Occ=2.000000D+00 E=-2.253042D+00 3009 MO Center= -2.6D-16, 6.8D-17, 2.6D-16, r^2= 2.5D-01 3010 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3011 ----- ------------ --------------- ----- ------------ --------------- 3012 30 1.777128 1 Xe dxz 24 -0.712844 1 Xe dxz 3013 32 -0.550970 1 Xe dyz 26 0.221006 1 Xe dyz 3014 3015 Vector 24 Occ=2.000000D+00 E=-6.289300D-01 3016 MO Center= 2.4D-15, 5.4D-16, 5.1D-15, r^2= 1.2D+00 3017 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3018 ----- ------------ --------------- ----- ------------ --------------- 3019 5 0.694986 1 Xe s 4 0.629140 1 Xe s 3020 6 -0.457503 1 Xe s 3 -0.287466 1 Xe s 3021 3022 Vector 25 Occ=2.000000D+00 E=-2.693813D-01 3023 MO Center= 6.0D-15, -8.8D-15, -2.1D-15, r^2= 1.8D+00 3024 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3025 ----- ------------ --------------- ----- ------------ --------------- 3026 18 0.827800 1 Xe pz 15 0.496277 1 Xe pz 3027 16 -0.404942 1 Xe px 13 -0.242768 1 Xe px 3028 21 0.229102 1 Xe pz 12 0.224698 1 Xe pz 3029 3030 Vector 26 Occ=2.000000D+00 E=-2.693813D-01 3031 MO Center= -4.9D-15, 2.0D-15, -1.8D-16, r^2= 1.8D+00 3032 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3033 ----- ------------ --------------- ----- ------------ --------------- 3034 16 0.758987 1 Xe px 13 0.455023 1 Xe px 3035 18 0.403542 1 Xe pz 17 -0.341247 1 Xe py 3036 15 0.241929 1 Xe pz 19 0.210057 1 Xe px 3037 10 0.206019 1 Xe px 14 -0.204582 1 Xe py 3038 3039 Vector 27 Occ=2.000000D+00 E=-2.693813D-01 3040 MO Center= 6.6D-17, -1.2D-15, 2.2D-15, r^2= 1.8D+00 3041 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3042 ----- ------------ --------------- ----- ------------ --------------- 3043 17 0.856027 1 Xe py 14 0.513200 1 Xe py 3044 16 0.339585 1 Xe px 20 0.236914 1 Xe py 3045 11 0.232359 1 Xe py 13 0.203586 1 Xe px 3046 3047 Vector 28 Occ=0.000000D+00 E= 1.697535D-01 3048 MO Center= 7.7D-13, -1.9D-13, -1.2D-14, r^2= 4.2D+00 3049 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3050 ----- ------------ --------------- ----- ------------ --------------- 3051 6 4.936558 1 Xe s 5 1.742549 1 Xe s 3052 34 -1.224080 1 Xe dxx 37 -1.224080 1 Xe dyy 3053 39 -1.224080 1 Xe dzz 4 0.742117 1 Xe s 3054 28 0.662969 1 Xe dxx 31 0.662969 1 Xe dyy 3055 33 0.662969 1 Xe dzz 3 -0.389397 1 Xe s 3056 3057 Vector 29 Occ=0.000000D+00 E= 2.045359D-01 3058 MO Center= -4.9D-13, 4.7D-13, 3.5D-14, r^2= 5.0D+00 3059 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3060 ----- ------------ --------------- ----- ------------ --------------- 3061 19 -0.960163 1 Xe px 20 0.926208 1 Xe py 3062 16 0.884035 1 Xe px 17 -0.852771 1 Xe py 3063 13 0.358913 1 Xe px 14 -0.346220 1 Xe py 3064 10 0.154084 1 Xe px 3065 3066 Vector 30 Occ=0.000000D+00 E= 2.045359D-01 3067 MO Center= -1.9D-15, 1.6D-15, -2.5D-14, r^2= 5.0D+00 3068 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3069 ----- ------------ --------------- ----- ------------ --------------- 3070 21 -1.334079 1 Xe pz 18 1.228304 1 Xe pz 3071 15 0.498685 1 Xe pz 12 0.214089 1 Xe pz 3072 3073 Vector 31 Occ=0.000000D+00 E= 2.045359D-01 3074 MO Center= -2.6D-13, -2.6D-13, -3.4D-15, r^2= 5.0D+00 3075 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3076 ----- ------------ --------------- ----- ------------ --------------- 3077 20 0.961431 1 Xe py 19 0.927246 1 Xe px 3078 17 -0.885202 1 Xe py 16 -0.853728 1 Xe px 3079 14 -0.359387 1 Xe py 13 -0.346609 1 Xe px 3080 11 -0.154288 1 Xe py 3081 3082 Vector 32 Occ=0.000000D+00 E= 3.047722D-01 3083 MO Center= -1.5D-15, -9.4D-16, -5.3D-15, r^2= 1.9D+00 3084 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3085 ----- ------------ --------------- ----- ------------ --------------- 3086 34 1.025890 1 Xe dxx 39 -0.579534 1 Xe dzz 3087 37 -0.446356 1 Xe dyy 28 0.351345 1 Xe dxx 3088 38 0.240916 1 Xe dyz 33 -0.198478 1 Xe dzz 3089 36 -0.194856 1 Xe dxz 35 -0.181842 1 Xe dxy 3090 31 -0.152867 1 Xe dyy 3091 3092 Vector 33 Occ=0.000000D+00 E= 3.047722D-01 3093 MO Center= 1.0D-15, -1.8D-15, -2.2D-15, r^2= 1.9D+00 3094 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3095 ----- ------------ --------------- ----- ------------ --------------- 3096 36 1.284142 1 Xe dxz 38 -1.198421 1 Xe dyz 3097 30 0.439791 1 Xe dxz 32 -0.410434 1 Xe dyz 3098 37 -0.254796 1 Xe dyy 34 0.193600 1 Xe dxx 3099 24 -0.156960 1 Xe dxz 3100 3101 Vector 34 Occ=0.000000D+00 E= 3.047722D-01 3102 MO Center= -1.6D-16, -2.0D-15, 4.2D-15, r^2= 1.9D+00 3103 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3104 ----- ------------ --------------- ----- ------------ --------------- 3105 37 0.913640 1 Xe dyy 39 -0.871407 1 Xe dzz 3106 31 0.312902 1 Xe dyy 33 -0.298438 1 Xe dzz 3107 38 -0.239987 1 Xe dyz 36 0.232790 1 Xe dxz 3108 3109 Vector 35 Occ=0.000000D+00 E= 3.047722D-01 3110 MO Center= -9.6D-15, -8.1D-15, 3.5D-15, r^2= 1.9D+00 3111 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3112 ----- ------------ --------------- ----- ------------ --------------- 3113 35 1.778481 1 Xe dxy 29 0.609092 1 Xe dxy 3114 36 -0.298784 1 Xe dxz 23 -0.217383 1 Xe dxy 3115 38 -0.151876 1 Xe dyz 3116 3117 Vector 36 Occ=0.000000D+00 E= 3.047722D-01 3118 MO Center= 2.1D-16, 5.9D-16, -1.6D-15, r^2= 1.9D+00 3119 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3120 ----- ------------ --------------- ----- ------------ --------------- 3121 38 1.315009 1 Xe dyz 36 1.213965 1 Xe dxz 3122 32 0.450362 1 Xe dyz 30 0.415757 1 Xe dxz 3123 35 0.317545 1 Xe dxy 26 -0.160733 1 Xe dyz 3124 3125 Vector 37 Occ=0.000000D+00 E= 1.148872D+00 3126 MO Center= -2.7D-15, 1.3D-15, 1.8D-15, r^2= 2.8D+00 3127 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3128 ----- ------------ --------------- ----- ------------ --------------- 3129 6 5.831903 1 Xe s 34 -2.748504 1 Xe dxx 3130 37 -2.748504 1 Xe dyy 39 -2.748504 1 Xe dzz 3131 28 1.505390 1 Xe dxx 31 1.505390 1 Xe dyy 3132 33 1.505390 1 Xe dzz 5 -1.343996 1 Xe s 3133 4 1.254210 1 Xe s 2 -0.153790 1 Xe s 3134 3135 3136 Parallel integral file used 4 records with 0 large values 3137 3138 3139 Task times cpu: 1.0s wall: 1.0s 3140 3141 3142 NWChem Input Module 3143 ------------------- 3144 3145 3146 3147 NWChem DFT Module 3148 ----------------- 3149 3150 3151 3152 3153 Summary of "ao basis" -> "ao basis" (cartesian) 3154 ------------------------------------------------------------------------------ 3155 Tag Description Shells Functions and Types 3156 ---------------- ------------------------------ ------ --------------------- 3157 Xe user specified 14 39 6s5p3d 3158 3159 3160 Caching 1-el integrals 3161 3162 General Information 3163 ------------------- 3164 SCF calculation type: DFT 3165 Wavefunction type: closed shell. 3166 No. of atoms : 1 3167 No. of electrons : 54 3168 Alpha electrons : 27 3169 Beta electrons : 27 3170 Charge : 0 3171 Spin multiplicity: 1 3172 Use of symmetry is: off; symmetry adaption is: off 3173 Maximum number of iterations: 30 3174 AO basis - number of functions: 39 3175 number of shells: 14 3176 Convergence on energy requested: 1.00D-06 3177 Convergence on density requested: 1.00D-05 3178 Convergence on gradient requested: 5.00D-04 3179 3180 XC Information 3181 -------------- 3182 Slater Exchange Functional 1.000 local 3183 VWN V Correlation Functional 1.000 local 3184 3185 Grid Information 3186 ---------------- 3187 Grid used for XC integration: medium 3188 Radial quadrature: Mura-Knowles 3189 Angular quadrature: Lebedev. 3190 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 3191 --- ---------- --------- --------- --------- 3192 Xe 1.40 123 6.0 590 3193 Grid pruning is: on 3194 Number of quadrature shells: 123 3195 Spatial weights used: Erf1 3196 3197 Convergence Information 3198 ----------------------- 3199 Convergence aids based upon iterative change in 3200 total energy or number of iterations. 3201 Levelshifting, if invoked, occurs when the 3202 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 3203 DIIS, if invoked, will attempt to extrapolate 3204 using up to (NFOCK): 10 stored Fock matrices. 3205 3206 Damping( 0%) Levelshifting(0.5) DIIS 3207 --------------- ------------------- --------------- 3208 dE on: start ASAP start 3209 dE off: 2 iters 30 iters 30 iters 3210 3211 3212 Screening Tolerance Information 3213 ------------------------------- 3214 Density screening/tol_rho: 1.00D-10 3215 AO Gaussian exp screening on grid/accAOfunc: 14 3216 CD Gaussian exp screening on grid/accCDfunc: 20 3217 XC Gaussian exp screening on grid/accXCfunc: 20 3218 Schwarz screening/accCoul: 1.00D-08 3219 3220 ================================== 3221 === Current Density Functional === 3222 ================================== 3223 3224 1.00000000 OPT Exchange (NC Handy, AJ Cohen, Mol.Phys. 99, 403 (2001) doi:10.1080/00268970010018431) 3225 3226 Superposition of Atomic Density Guess 3227 ------------------------------------- 3228 3229 Sum of atomic energies: -7231.25406038 3230 3231 Non-variational initial energy 3232 ------------------------------ 3233 3234 Total energy = -7231.254059 3235 1-e energy = -9930.471514 3236 2-e energy = 2699.217456 3237 HOMO = -0.458186 3238 LUMO = 0.296206 3239 3240 Time after variat. SCF: 6.3 3241 Time prior to 1st pass: 6.3 3242 3243 #quartets = 5.565D+03 #integrals = 5.176D+04 #direct = 0.0% #cached =100.0% 3244 3245 3246 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 3247 Record size in doubles = 65536 No. of integs per rec = 43688 3248 Max. records in memory = 4 Max. records in file = 47499998 3249 No. of bits per label = 8 No. of bits per value = 64 3250 3251 3252File balance: exchanges= 0 moved= 0 time= 0.0 3253 3254 3255 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 3256 Record size in doubles = 12289 No. of grid_pts per rec = 3070 3257 Max. records in memory = 8 Max. recs in file = 253312716 3258 3259 3260 Memory utilization after 1st SCF pass: 3261 Heap Space remaining (MW): 12.74 12740770 3262 Stack Space remaining (MW): 13.11 13106904 3263 3264 convergence iter energy DeltaE RMS-Dens Diis-err time 3265 ---------------- ----- ----------------- --------- --------- --------- ------ 3266 d= 0,ls=0.0,diis 1 -7233.5542754716 -7.23D+03 1.73D-02 4.57D+00 6.7 3267 d= 0,ls=0.0,diis 2 -7233.5597940347 -5.52D-03 6.12D-03 4.13D-03 6.7 3268 d= 0,ls=0.0,diis 3 -7233.5600048117 -2.11D-04 2.75D-03 2.37D-03 6.8 3269 d= 0,ls=0.0,diis 4 -7233.5603804460 -3.76D-04 6.78D-06 2.78D-08 6.9 3270 d= 0,ls=0.0,diis 5 -7233.5603804482 -2.16D-09 6.93D-07 9.10D-11 6.9 3271 3272 3273 Total DFT energy = -7233.560380448195 3274 One electron energy = -9932.010625865332 3275 Coulomb energy = 2879.622127710942 3276 Exchange-Corr. energy = -181.171882293805 3277 Nuclear repulsion energy = 0.000000000000 3278 3279 Numeric. integr. density = 54.000000035447 3280 3281 Total iterative time = 0.6s 3282 3283 3284 3285 DFT Final Molecular Orbital Analysis 3286 ------------------------------------ 3287 3288 Vector 17 Occ=2.000000D+00 E=-5.079677D+00 3289 MO Center= -6.8D-16, -5.0D-15, -2.4D-15, r^2= 1.9D-01 3290 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3291 ----- ------------ --------------- ----- ------------ --------------- 3292 13 0.702768 1 Xe px 14 -0.705782 1 Xe py 3293 15 -0.651805 1 Xe pz 10 0.432135 1 Xe px 3294 11 -0.433989 1 Xe py 12 -0.400798 1 Xe pz 3295 3296 Vector 18 Occ=2.000000D+00 E=-5.079677D+00 3297 MO Center= 2.5D-15, 5.7D-15, 1.2D-15, r^2= 1.9D-01 3298 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3299 ----- ------------ --------------- ----- ------------ --------------- 3300 13 0.842162 1 Xe px 14 0.841199 1 Xe py 3301 10 0.517849 1 Xe px 11 0.517257 1 Xe py 3302 7 -0.151832 1 Xe px 8 -0.151658 1 Xe py 3303 3304 Vector 19 Occ=2.000000D+00 E=-2.282573D+00 3305 MO Center= 1.3D-15, -6.7D-16, -3.2D-16, r^2= 2.5D-01 3306 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3307 ----- ------------ --------------- ----- ------------ --------------- 3308 30 1.162047 1 Xe dxz 32 -1.158944 1 Xe dyz 3309 33 0.512726 1 Xe dzz 24 -0.464704 1 Xe dxz 3310 26 0.463463 1 Xe dyz 28 -0.256230 1 Xe dxx 3311 31 -0.256497 1 Xe dyy 27 -0.205040 1 Xe dzz 3312 3313 Vector 20 Occ=2.000000D+00 E=-2.282573D+00 3314 MO Center= 1.5D-15, -1.5D-15, -8.7D-16, r^2= 2.5D-01 3315 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3316 ----- ------------ --------------- ----- ------------ --------------- 3317 29 0.861188 1 Xe dxy 33 0.852325 1 Xe dzz 3318 30 -0.534356 1 Xe dxz 32 0.531904 1 Xe dyz 3319 28 -0.425967 1 Xe dxx 31 -0.426359 1 Xe dyy 3320 23 -0.344390 1 Xe dxy 27 -0.340846 1 Xe dzz 3321 24 0.213690 1 Xe dxz 26 -0.212709 1 Xe dyz 3322 3323 Vector 21 Occ=2.000000D+00 E=-2.282573D+00 3324 MO Center= 2.9D-15, 2.7D-15, 2.3D-16, r^2= 2.5D-01 3325 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3326 ----- ------------ --------------- ----- ------------ --------------- 3327 30 1.097790 1 Xe dxz 32 1.100972 1 Xe dyz 3328 28 0.517716 1 Xe dxx 31 -0.517752 1 Xe dyy 3329 24 -0.439008 1 Xe dxz 26 -0.440280 1 Xe dyz 3330 22 -0.207035 1 Xe dxx 25 0.207050 1 Xe dyy 3331 3332 Vector 22 Occ=2.000000D+00 E=-2.282573D+00 3333 MO Center= 3.9D-15, 1.4D-15, -1.2D-15, r^2= 2.5D-01 3334 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3335 ----- ------------ --------------- ----- ------------ --------------- 3336 28 0.777360 1 Xe dxx 31 -0.777401 1 Xe dyy 3337 30 -0.731489 1 Xe dxz 32 -0.732882 1 Xe dyz 3338 22 -0.310867 1 Xe dxx 25 0.310884 1 Xe dyy 3339 24 0.292523 1 Xe dxz 26 0.293081 1 Xe dyz 3340 3341 Vector 23 Occ=2.000000D+00 E=-2.282573D+00 3342 MO Center= 4.4D-15, 2.7D-15, -7.5D-16, r^2= 2.5D-01 3343 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3344 ----- ------------ --------------- ----- ------------ --------------- 3345 29 1.655451 1 Xe dxy 23 -0.662017 1 Xe dxy 3346 33 -0.416909 1 Xe dzz 30 0.336705 1 Xe dxz 3347 32 -0.337860 1 Xe dyz 28 0.209141 1 Xe dxx 3348 31 0.207768 1 Xe dyy 27 0.166723 1 Xe dzz 3349 3350 Vector 24 Occ=2.000000D+00 E=-6.305347D-01 3351 MO Center= -1.2D-13, -3.0D-14, 2.1D-14, r^2= 1.2D+00 3352 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3353 ----- ------------ --------------- ----- ------------ --------------- 3354 5 0.695398 1 Xe s 4 0.635526 1 Xe s 3355 6 -0.411167 1 Xe s 3 -0.286382 1 Xe s 3356 3357 Vector 25 Occ=2.000000D+00 E=-2.713193D-01 3358 MO Center= 8.6D-15, 7.6D-15, 5.3D-14, r^2= 1.7D+00 3359 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3360 ----- ------------ --------------- ----- ------------ --------------- 3361 18 0.783725 1 Xe pz 15 0.465300 1 Xe pz 3362 16 0.366658 1 Xe px 17 -0.366477 1 Xe py 3363 13 0.217686 1 Xe px 14 -0.217579 1 Xe py 3364 12 0.209978 1 Xe pz 21 0.199988 1 Xe pz 3365 3366 Vector 26 Occ=2.000000D+00 E=-2.713193D-01 3367 MO Center= -1.0D-13, 9.4D-14, 8.1D-14, r^2= 1.7D+00 3368 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3369 ----- ------------ --------------- ----- ------------ --------------- 3370 16 0.554473 1 Xe px 17 -0.553881 1 Xe py 3371 18 -0.518405 1 Xe pz 13 0.329193 1 Xe px 3372 14 -0.328841 1 Xe py 15 -0.307779 1 Xe pz 3373 3374 Vector 27 Occ=2.000000D+00 E=-2.713193D-01 3375 MO Center= -2.4D-13, -2.3D-13, -2.2D-16, r^2= 1.7D+00 3376 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3377 ----- ------------ --------------- ----- ------------ --------------- 3378 16 0.664146 1 Xe px 17 0.664739 1 Xe py 3379 13 0.394306 1 Xe px 14 0.394658 1 Xe py 3380 10 0.177940 1 Xe px 11 0.178099 1 Xe py 3381 19 0.169474 1 Xe px 20 0.169625 1 Xe py 3382 3383 Vector 28 Occ=0.000000D+00 E= 1.847132D-01 3384 MO Center= -1.2D-10, -4.9D-11, 3.4D-11, r^2= 4.2D+00 3385 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3386 ----- ------------ --------------- ----- ------------ --------------- 3387 6 4.954162 1 Xe s 5 1.727481 1 Xe s 3388 34 -1.232673 1 Xe dxx 37 -1.232673 1 Xe dyy 3389 39 -1.232673 1 Xe dzz 4 0.766075 1 Xe s 3390 28 0.679305 1 Xe dxx 31 0.679305 1 Xe dyy 3391 33 0.679305 1 Xe dzz 3 -0.388146 1 Xe s 3392 3393 Vector 29 Occ=0.000000D+00 E= 2.104525D-01 3394 MO Center= -5.8D-13, 5.9D-13, -1.3D-12, r^2= 5.0D+00 3395 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3396 ----- ------------ --------------- ----- ------------ --------------- 3397 21 -1.116595 1 Xe pz 18 1.016343 1 Xe pz 3398 19 -0.522192 1 Xe px 20 0.522197 1 Xe py 3399 16 0.475308 1 Xe px 17 -0.475312 1 Xe py 3400 15 0.409280 1 Xe pz 13 0.191406 1 Xe px 3401 14 -0.191408 1 Xe py 12 0.175107 1 Xe pz 3402 3403 Vector 30 Occ=0.000000D+00 E= 2.104525D-01 3404 MO Center= 3.5D-11, -3.5D-11, -3.3D-11, r^2= 5.0D+00 3405 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3406 ----- ------------ --------------- ----- ------------ --------------- 3407 19 -0.789626 1 Xe px 20 0.789478 1 Xe py 3408 21 0.738495 1 Xe pz 16 0.718731 1 Xe px 3409 17 -0.718596 1 Xe py 18 -0.672190 1 Xe pz 3410 13 0.289432 1 Xe px 14 -0.289377 1 Xe py 3411 15 -0.270690 1 Xe pz 3412 3413 Vector 31 Occ=0.000000D+00 E= 2.104525D-01 3414 MO Center= 8.3D-11, 8.3D-11, 1.3D-14, r^2= 5.0D+00 3415 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3416 ----- ------------ --------------- ----- ------------ --------------- 3417 19 -0.946554 1 Xe px 20 -0.946675 1 Xe py 3418 16 0.861569 1 Xe px 17 0.861680 1 Xe py 3419 13 0.346953 1 Xe px 14 0.346997 1 Xe py 3420 3421 Vector 32 Occ=0.000000D+00 E= 2.991175D-01 3422 MO Center= 1.1D-14, -3.5D-16, -3.5D-14, r^2= 1.9D+00 3423 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3424 ----- ------------ --------------- ----- ------------ --------------- 3425 36 1.115040 1 Xe dxz 38 -1.103174 1 Xe dyz 3426 39 0.529581 1 Xe dzz 30 0.377885 1 Xe dxz 3427 32 -0.373863 1 Xe dyz 37 -0.268352 1 Xe dyy 3428 34 -0.261230 1 Xe dxx 33 0.179474 1 Xe dzz 3429 3430 Vector 33 Occ=0.000000D+00 E= 2.991175D-01 3431 MO Center= 2.1D-14, -2.1D-14, 7.4D-15, r^2= 1.9D+00 3432 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3433 ----- ------------ --------------- ----- ------------ --------------- 3434 35 0.838825 1 Xe dxy 39 0.810643 1 Xe dzz 3435 38 0.566636 1 Xe dyz 36 -0.555238 1 Xe dxz 3436 37 -0.407899 1 Xe dyy 34 -0.402744 1 Xe dxx 3437 29 0.284276 1 Xe dxy 33 0.274725 1 Xe dzz 3438 32 0.192032 1 Xe dyz 30 -0.188169 1 Xe dxz 3439 3440 Vector 34 Occ=0.000000D+00 E= 2.991175D-01 3441 MO Center= -1.7D-14, -1.3D-14, -3.8D-15, r^2= 1.9D+00 3442 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3443 ----- ------------ --------------- ----- ------------ --------------- 3444 38 1.075577 1 Xe dyz 36 1.067693 1 Xe dxz 3445 34 0.505439 1 Xe dxx 37 -0.498269 1 Xe dyy 3446 32 0.364511 1 Xe dyz 30 0.361839 1 Xe dxz 3447 28 0.171292 1 Xe dxx 31 -0.168862 1 Xe dyy 3448 3449 Vector 35 Occ=0.000000D+00 E= 2.991175D-01 3450 MO Center= -5.5D-15, -1.2D-14, -3.0D-15, r^2= 1.9D+00 3451 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3452 ----- ------------ --------------- ----- ------------ --------------- 3453 37 -0.763971 1 Xe dyy 34 0.750720 1 Xe dxx 3454 36 -0.721207 1 Xe dxz 38 -0.697556 1 Xe dyz 3455 31 -0.258908 1 Xe dyy 28 0.254418 1 Xe dxx 3456 30 -0.244416 1 Xe dxz 32 -0.236400 1 Xe dyz 3457 3458 Vector 36 Occ=0.000000D+00 E= 2.991175D-01 3459 MO Center= -6.7D-15, -1.4D-15, 3.3D-15, r^2= 1.9D+00 3460 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3461 ----- ------------ --------------- ----- ------------ --------------- 3462 35 1.610952 1 Xe dxy 29 0.545948 1 Xe dxy 3463 39 -0.404545 1 Xe dzz 38 -0.350607 1 Xe dyz 3464 36 0.304520 1 Xe dxz 34 0.228010 1 Xe dxx 3465 23 -0.194108 1 Xe dxy 37 0.176535 1 Xe dyy 3466 3467 Vector 37 Occ=0.000000D+00 E= 1.148894D+00 3468 MO Center= 1.6D-12, 6.6D-13, -4.5D-13, r^2= 2.8D+00 3469 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3470 ----- ------------ --------------- ----- ------------ --------------- 3471 6 5.819150 1 Xe s 34 -2.742142 1 Xe dxx 3472 37 -2.742142 1 Xe dyy 39 -2.742142 1 Xe dzz 3473 28 1.489615 1 Xe dxx 31 1.489615 1 Xe dyy 3474 33 1.489615 1 Xe dzz 5 -1.339478 1 Xe s 3475 4 1.224980 1 Xe s 2 -0.154191 1 Xe s 3476 3477 3478 Parallel integral file used 4 records with 0 large values 3479 3480 3481 Task times cpu: 1.0s wall: 1.0s 3482 3483 3484 NWChem Input Module 3485 ------------------- 3486 3487 3488 3489 NWChem DFT Module 3490 ----------------- 3491 3492 3493 3494 3495 Summary of "ao basis" -> "ao basis" (cartesian) 3496 ------------------------------------------------------------------------------ 3497 Tag Description Shells Functions and Types 3498 ---------------- ------------------------------ ------ --------------------- 3499 Xe user specified 14 39 6s5p3d 3500 3501 3502 Caching 1-el integrals 3503 3504 General Information 3505 ------------------- 3506 SCF calculation type: DFT 3507 Wavefunction type: closed shell. 3508 No. of atoms : 1 3509 No. of electrons : 54 3510 Alpha electrons : 27 3511 Beta electrons : 27 3512 Charge : 0 3513 Spin multiplicity: 1 3514 Use of symmetry is: off; symmetry adaption is: off 3515 Maximum number of iterations: 30 3516 AO basis - number of functions: 39 3517 number of shells: 14 3518 Convergence on energy requested: 1.00D-06 3519 Convergence on density requested: 1.00D-05 3520 Convergence on gradient requested: 5.00D-04 3521 3522 XC Information 3523 -------------- 3524 Slater Exchange Functional 1.000 local 3525 VWN V Correlation Functional 1.000 local 3526 3527 Grid Information 3528 ---------------- 3529 Grid used for XC integration: medium 3530 Radial quadrature: Mura-Knowles 3531 Angular quadrature: Lebedev. 3532 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 3533 --- ---------- --------- --------- --------- 3534 Xe 1.40 123 6.0 590 3535 Grid pruning is: on 3536 Number of quadrature shells: 123 3537 Spatial weights used: Erf1 3538 3539 Convergence Information 3540 ----------------------- 3541 Convergence aids based upon iterative change in 3542 total energy or number of iterations. 3543 Levelshifting, if invoked, occurs when the 3544 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 3545 DIIS, if invoked, will attempt to extrapolate 3546 using up to (NFOCK): 10 stored Fock matrices. 3547 3548 Damping( 0%) Levelshifting(0.5) DIIS 3549 --------------- ------------------- --------------- 3550 dE on: start ASAP start 3551 dE off: 2 iters 30 iters 30 iters 3552 3553 3554 Screening Tolerance Information 3555 ------------------------------- 3556 Density screening/tol_rho: 1.00D-10 3557 AO Gaussian exp screening on grid/accAOfunc: 14 3558 CD Gaussian exp screening on grid/accCDfunc: 20 3559 XC Gaussian exp screening on grid/accXCfunc: 20 3560 Schwarz screening/accCoul: 1.00D-08 3561 3562 ================================== 3563 === Current Density Functional === 3564 ================================== 3565 3566 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) 3567 3568 Superposition of Atomic Density Guess 3569 ------------------------------------- 3570 3571 Sum of atomic energies: -7231.25406038 3572 3573 Non-variational initial energy 3574 ------------------------------ 3575 3576 Total energy = -7231.254059 3577 1-e energy = -9930.471514 3578 2-e energy = 2699.217456 3579 HOMO = -0.458186 3580 LUMO = 0.296206 3581 3582 Time after variat. SCF: 7.3 3583 Time prior to 1st pass: 7.3 3584 3585 #quartets = 5.565D+03 #integrals = 5.176D+04 #direct = 0.0% #cached =100.0% 3586 3587 3588 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 3589 Record size in doubles = 65536 No. of integs per rec = 43688 3590 Max. records in memory = 4 Max. records in file = 47499998 3591 No. of bits per label = 8 No. of bits per value = 64 3592 3593 3594File balance: exchanges= 0 moved= 0 time= 0.0 3595 3596 3597 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 3598 Record size in doubles = 12289 No. of grid_pts per rec = 3070 3599 Max. records in memory = 8 Max. recs in file = 253312716 3600 3601 3602 Memory utilization after 1st SCF pass: 3603 Heap Space remaining (MW): 12.74 12740770 3604 Stack Space remaining (MW): 13.11 13106904 3605 3606 convergence iter energy DeltaE RMS-Dens Diis-err time 3607 ---------------- ----- ----------------- --------- --------- --------- ------ 3608 d= 0,ls=0.0,diis 1 -7231.2271511950 -7.23D+03 1.39D-02 3.79D+00 7.7 3609 d= 0,ls=0.0,diis 2 -7231.2339574644 -6.81D-03 1.30D-03 1.49D-03 7.7 3610 d= 0,ls=0.0,diis 3 -7231.2339644929 -7.03D-06 5.91D-04 5.44D-05 7.8 3611 d= 0,ls=0.0,diis 4 -7231.2339695653 -5.07D-06 2.13D-04 1.33D-05 7.9 3612 d= 0,ls=0.0,diis 5 -7231.2339718162 -2.25D-06 8.68D-06 1.78D-08 7.9 3613 d= 0,ls=0.0,diis 6 -7231.2339718202 -4.08D-09 1.30D-08 3.88D-14 8.0 3614 3615 3616 Total DFT energy = -7231.233971820227 3617 One electron energy = -9930.064089308764 3618 Coulomb energy = 2877.613480869011 3619 Exchange-Corr. energy = -178.783363380475 3620 Nuclear repulsion energy = 0.000000000000 3621 3622 Numeric. integr. density = 54.000000040874 3623 3624 Total iterative time = 0.6s 3625 3626 3627 3628 DFT Final Molecular Orbital Analysis 3629 ------------------------------------ 3630 3631 Vector 17 Occ=2.000000D+00 E=-5.044967D+00 3632 MO Center= 1.3D-15, 3.4D-16, -1.5D-16, r^2= 1.9D-01 3633 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3634 ----- ------------ --------------- ----- ------------ --------------- 3635 13 1.180420 1 Xe px 10 0.727241 1 Xe px 3636 7 -0.213399 1 Xe px 3637 3638 Vector 18 Occ=2.000000D+00 E=-5.044967D+00 3639 MO Center= -1.5D-16, -6.5D-16, 1.3D-15, r^2= 1.9D-01 3640 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3641 ----- ------------ --------------- ----- ------------ --------------- 3642 15 1.117733 1 Xe pz 12 0.688621 1 Xe pz 3643 14 -0.403297 1 Xe py 11 -0.248466 1 Xe py 3644 9 -0.202067 1 Xe pz 3645 3646 Vector 19 Occ=2.000000D+00 E=-2.254357D+00 3647 MO Center= 1.2D-16, -9.5D-16, -9.2D-17, r^2= 2.5D-01 3648 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3649 ----- ------------ --------------- ----- ------------ --------------- 3650 33 -0.918323 1 Xe dzz 31 0.884153 1 Xe dyy 3651 30 -0.447396 1 Xe dxz 27 0.368368 1 Xe dzz 3652 25 -0.354661 1 Xe dyy 24 0.179465 1 Xe dxz 3653 32 0.161961 1 Xe dyz 3654 3655 Vector 20 Occ=2.000000D+00 E=-2.254357D+00 3656 MO Center= -9.1D-16, -2.0D-16, -8.5D-17, r^2= 2.5D-01 3657 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3658 ----- ------------ --------------- ----- ------------ --------------- 3659 28 1.064458 1 Xe dxx 33 -0.538221 1 Xe dzz 3660 31 -0.526237 1 Xe dyy 22 -0.426987 1 Xe dxx 3661 30 0.237798 1 Xe dxz 27 0.215897 1 Xe dzz 3662 25 0.211090 1 Xe dyy 3663 3664 Vector 21 Occ=2.000000D+00 E=-2.254357D+00 3665 MO Center= 9.2D-17, -1.4D-18, -2.3D-16, r^2= 2.5D-01 3666 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3667 ----- ------------ --------------- ----- ------------ --------------- 3668 32 1.218790 1 Xe dyz 29 1.085663 1 Xe dxy 3669 30 -0.845778 1 Xe dxz 26 -0.488894 1 Xe dyz 3670 23 -0.435493 1 Xe dxy 24 0.339268 1 Xe dxz 3671 31 -0.182876 1 Xe dyy 3672 3673 Vector 22 Occ=2.000000D+00 E=-2.254357D+00 3674 MO Center= 1.7D-16, -8.6D-17, -6.7D-17, r^2= 2.5D-01 3675 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3676 ----- ------------ --------------- ----- ------------ --------------- 3677 32 -1.323287 1 Xe dyz 29 1.266978 1 Xe dxy 3678 26 0.530812 1 Xe dyz 23 -0.508224 1 Xe dxy 3679 30 -0.324581 1 Xe dxz 3680 3681 Vector 23 Occ=2.000000D+00 E=-2.254357D+00 3682 MO Center= 2.7D-17, 5.5D-17, 8.4D-17, r^2= 2.5D-01 3683 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3684 ----- ------------ --------------- ----- ------------ --------------- 3685 30 1.550444 1 Xe dxz 29 0.826599 1 Xe dxy 3686 24 -0.621931 1 Xe dxz 32 0.452535 1 Xe dyz 3687 23 -0.331575 1 Xe dxy 31 0.251213 1 Xe dyy 3688 26 -0.181526 1 Xe dyz 3689 3690 Vector 24 Occ=2.000000D+00 E=-6.297644D-01 3691 MO Center= -1.9D-15, -3.7D-16, -8.9D-15, r^2= 1.2D+00 3692 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3693 ----- ------------ --------------- ----- ------------ --------------- 3694 5 0.696398 1 Xe s 4 0.628494 1 Xe s 3695 6 -0.458436 1 Xe s 3 -0.287685 1 Xe s 3696 3697 Vector 25 Occ=2.000000D+00 E=-2.700685D-01 3698 MO Center= 2.7D-15, -1.6D-15, 1.5D-14, r^2= 1.8D+00 3699 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3700 ----- ------------ --------------- ----- ------------ --------------- 3701 16 0.692270 1 Xe px 17 -0.608952 1 Xe py 3702 13 0.415241 1 Xe px 14 -0.365265 1 Xe py 3703 19 0.193029 1 Xe px 10 0.188023 1 Xe px 3704 20 -0.169797 1 Xe py 11 -0.165393 1 Xe py 3705 3706 Vector 26 Occ=2.000000D+00 E=-2.700685D-01 3707 MO Center= -7.5D-16, 2.5D-15, 4.4D-15, r^2= 1.8D+00 3708 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3709 ----- ------------ --------------- ----- ------------ --------------- 3710 17 0.692472 1 Xe py 16 0.600828 1 Xe px 3711 14 0.415362 1 Xe py 13 0.360392 1 Xe px 3712 20 0.193085 1 Xe py 11 0.188078 1 Xe py 3713 19 0.167532 1 Xe px 10 0.163187 1 Xe px 3714 3715 Vector 27 Occ=2.000000D+00 E=-2.700685D-01 3716 MO Center= -7.2D-16, -6.1D-15, -1.1D-15, r^2= 1.8D+00 3717 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3718 ----- ------------ --------------- ----- ------------ --------------- 3719 18 0.915322 1 Xe pz 15 0.549034 1 Xe pz 3720 21 0.255224 1 Xe pz 12 0.248604 1 Xe pz 3721 3722 Vector 28 Occ=0.000000D+00 E= 1.678024D-01 3723 MO Center= -5.0D-15, -1.6D-14, -1.9D-13, r^2= 4.2D+00 3724 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3725 ----- ------------ --------------- ----- ------------ --------------- 3726 6 4.950263 1 Xe s 5 1.737082 1 Xe s 3727 34 -1.230731 1 Xe dxx 37 -1.230731 1 Xe dyy 3728 39 -1.230731 1 Xe dzz 4 0.750543 1 Xe s 3729 28 0.669398 1 Xe dxx 31 0.669398 1 Xe dyy 3730 33 0.669398 1 Xe dzz 3 -0.389360 1 Xe s 3731 3732 Vector 29 Occ=0.000000D+00 E= 1.998155D-01 3733 MO Center= 6.0D-14, 9.1D-14, 1.3D-13, r^2= 5.0D+00 3734 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3735 ----- ------------ --------------- ----- ------------ --------------- 3736 21 -0.950522 1 Xe pz 18 0.876102 1 Xe pz 3737 20 -0.685544 1 Xe py 19 -0.640232 1 Xe px 3738 17 0.631870 1 Xe py 16 0.590106 1 Xe px 3739 15 0.355848 1 Xe pz 14 0.256648 1 Xe py 3740 13 0.239684 1 Xe px 12 0.152784 1 Xe pz 3741 3742 Vector 30 Occ=0.000000D+00 E= 1.998155D-01 3743 MO Center= 2.0D-14, -7.8D-14, 4.8D-14, r^2= 5.0D+00 3744 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3745 ----- ------------ --------------- ----- ------------ --------------- 3746 20 -1.139880 1 Xe py 17 1.050635 1 Xe py 3747 21 0.642734 1 Xe pz 18 -0.592412 1 Xe pz 3748 14 0.426738 1 Xe py 19 0.266318 1 Xe px 3749 16 -0.245467 1 Xe px 15 -0.240621 1 Xe pz 3750 11 0.183221 1 Xe py 3751 3752 Vector 31 Occ=0.000000D+00 E= 1.998155D-01 3753 MO Center= -7.9D-14, 3.0D-14, 7.6D-14, r^2= 5.0D+00 3754 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3755 ----- ------------ --------------- ----- ------------ --------------- 3756 19 -1.141287 1 Xe px 16 1.051932 1 Xe px 3757 21 0.683199 1 Xe pz 18 -0.629709 1 Xe pz 3758 13 0.427265 1 Xe px 15 -0.255770 1 Xe pz 3759 10 0.183447 1 Xe px 3760 3761 Vector 32 Occ=0.000000D+00 E= 3.046417D-01 3762 MO Center= 1.0D-14, 3.5D-16, -1.6D-16, r^2= 1.9D+00 3763 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3764 ----- ------------ --------------- ----- ------------ --------------- 3765 36 1.721554 1 Xe dxz 30 0.589575 1 Xe dxz 3766 35 0.481972 1 Xe dxy 24 -0.210421 1 Xe dxz 3767 34 -0.181942 1 Xe dxx 29 0.165059 1 Xe dxy 3768 3769 Vector 33 Occ=0.000000D+00 E= 3.046417D-01 3770 MO Center= 1.1D-14, -1.0D-14, -5.6D-15, r^2= 1.9D+00 3771 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3772 ----- ------------ --------------- ----- ------------ --------------- 3773 35 1.615289 1 Xe dxy 29 0.553182 1 Xe dxy 3774 38 -0.553668 1 Xe dyz 36 -0.373995 1 Xe dxz 3775 39 -0.287857 1 Xe dzz 23 -0.197432 1 Xe dxy 3776 32 -0.189613 1 Xe dyz 3777 3778 Vector 34 Occ=0.000000D+00 E= 3.046417D-01 3779 MO Center= -1.7D-14, 2.1D-14, -5.8D-14, r^2= 1.9D+00 3780 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3781 ----- ------------ --------------- ----- ------------ --------------- 3782 38 1.132626 1 Xe dyz 35 0.669022 1 Xe dxy 3783 39 0.658691 1 Xe dzz 37 -0.539994 1 Xe dyy 3784 32 0.387887 1 Xe dyz 36 -0.307603 1 Xe dxz 3785 29 0.229118 1 Xe dxy 33 0.225580 1 Xe dzz 3786 31 -0.184930 1 Xe dyy 3787 3788 Vector 35 Occ=0.000000D+00 E= 3.046417D-01 3789 MO Center= -4.9D-15, -3.1D-14, -3.7D-15, r^2= 1.9D+00 3790 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3791 ----- ------------ --------------- ----- ------------ --------------- 3792 38 1.223522 1 Xe dyz 37 0.746183 1 Xe dyy 3793 39 -0.546858 1 Xe dzz 32 0.419015 1 Xe dyz 3794 31 0.255543 1 Xe dyy 34 -0.199325 1 Xe dxx 3795 33 -0.187281 1 Xe dzz 3796 3797 Vector 36 Occ=0.000000D+00 E= 3.046417D-01 3798 MO Center= 6.1D-15, -1.8D-16, 2.6D-15, r^2= 1.9D+00 3799 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3800 ----- ------------ --------------- ----- ------------ --------------- 3801 34 0.996833 1 Xe dxx 39 -0.517080 1 Xe dzz 3802 37 -0.479753 1 Xe dyy 38 0.465527 1 Xe dyz 3803 28 0.341382 1 Xe dxx 36 0.321221 1 Xe dxz 3804 33 -0.177082 1 Xe dzz 31 -0.164299 1 Xe dyy 3805 32 0.159427 1 Xe dyz 3806 3807 Vector 37 Occ=0.000000D+00 E= 1.146142D+00 3808 MO Center= -6.9D-16, 5.1D-16, 2.0D-15, r^2= 2.8D+00 3809 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3810 ----- ------------ --------------- ----- ------------ --------------- 3811 6 5.822560 1 Xe s 34 -2.746683 1 Xe dxx 3812 37 -2.746683 1 Xe dyy 39 -2.746683 1 Xe dzz 3813 28 1.506485 1 Xe dxx 31 1.506485 1 Xe dyy 3814 33 1.506485 1 Xe dzz 5 -1.349082 1 Xe s 3815 4 1.257444 1 Xe s 2 -0.153670 1 Xe s 3816 3817 3818 Parallel integral file used 4 records with 0 large values 3819 3820 3821 Task times cpu: 1.0s wall: 1.1s 3822 3823 3824 NWChem Input Module 3825 ------------------- 3826 3827 3828 3829 NWChem DFT Module 3830 ----------------- 3831 3832 3833 3834 3835 Summary of "ao basis" -> "ao basis" (cartesian) 3836 ------------------------------------------------------------------------------ 3837 Tag Description Shells Functions and Types 3838 ---------------- ------------------------------ ------ --------------------- 3839 Xe user specified 14 39 6s5p3d 3840 3841 3842 Caching 1-el integrals 3843 3844 General Information 3845 ------------------- 3846 SCF calculation type: DFT 3847 Wavefunction type: closed shell. 3848 No. of atoms : 1 3849 No. of electrons : 54 3850 Alpha electrons : 27 3851 Beta electrons : 27 3852 Charge : 0 3853 Spin multiplicity: 1 3854 Use of symmetry is: off; symmetry adaption is: off 3855 Maximum number of iterations: 30 3856 AO basis - number of functions: 39 3857 number of shells: 14 3858 Convergence on energy requested: 1.00D-06 3859 Convergence on density requested: 1.00D-05 3860 Convergence on gradient requested: 5.00D-04 3861 3862 XC Information 3863 -------------- 3864 Slater Exchange Functional 1.000 local 3865 VWN V Correlation Functional 1.000 local 3866 3867 Grid Information 3868 ---------------- 3869 Grid used for XC integration: medium 3870 Radial quadrature: Mura-Knowles 3871 Angular quadrature: Lebedev. 3872 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 3873 --- ---------- --------- --------- --------- 3874 Xe 1.40 123 6.0 590 3875 Grid pruning is: on 3876 Number of quadrature shells: 123 3877 Spatial weights used: Erf1 3878 3879 Convergence Information 3880 ----------------------- 3881 Convergence aids based upon iterative change in 3882 total energy or number of iterations. 3883 Levelshifting, if invoked, occurs when the 3884 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 3885 DIIS, if invoked, will attempt to extrapolate 3886 using up to (NFOCK): 10 stored Fock matrices. 3887 3888 Damping( 0%) Levelshifting(0.5) DIIS 3889 --------------- ------------------- --------------- 3890 dE on: start ASAP start 3891 dE off: 2 iters 30 iters 30 iters 3892 3893 3894 Screening Tolerance Information 3895 ------------------------------- 3896 Density screening/tol_rho: 1.00D-10 3897 AO Gaussian exp screening on grid/accAOfunc: 14 3898 CD Gaussian exp screening on grid/accCDfunc: 20 3899 XC Gaussian exp screening on grid/accXCfunc: 20 3900 Schwarz screening/accCoul: 1.00D-08 3901 3902 ================================== 3903 === Current Density Functional === 3904 ================================== 3905 3906 1.00000000 PW6B95 Exchange (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) 3907 3908 Superposition of Atomic Density Guess 3909 ------------------------------------- 3910 3911 Sum of atomic energies: -7231.25406038 3912 3913 Non-variational initial energy 3914 ------------------------------ 3915 3916 Total energy = -7231.254059 3917 1-e energy = -9930.471514 3918 2-e energy = 2699.217456 3919 HOMO = -0.458186 3920 LUMO = 0.296206 3921 3922 Time after variat. SCF: 8.4 3923 Time prior to 1st pass: 8.4 3924 3925 #quartets = 5.565D+03 #integrals = 5.176D+04 #direct = 0.0% #cached =100.0% 3926 3927 3928 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 3929 Record size in doubles = 65536 No. of integs per rec = 43688 3930 Max. records in memory = 4 Max. records in file = 47499998 3931 No. of bits per label = 8 No. of bits per value = 64 3932 3933 3934File balance: exchanges= 0 moved= 0 time= 0.0 3935 3936 3937 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 3938 Record size in doubles = 12289 No. of grid_pts per rec = 3070 3939 Max. records in memory = 8 Max. recs in file = 253312716 3940 3941 3942 Memory utilization after 1st SCF pass: 3943 Heap Space remaining (MW): 12.74 12740770 3944 Stack Space remaining (MW): 13.11 13106904 3945 3946 convergence iter energy DeltaE RMS-Dens Diis-err time 3947 ---------------- ----- ----------------- --------- --------- --------- ------ 3948 d= 0,ls=0.0,diis 1 -7233.0822667540 -7.23D+03 1.38D-02 2.77D+00 8.7 3949 d= 0,ls=0.0,diis 2 -7233.0884746643 -6.21D-03 8.10D-04 1.02D-03 8.8 3950 d= 0,ls=0.0,diis 3 -7233.0884784046 -3.74D-06 1.61D-04 4.82D-06 8.9 3951 d= 0,ls=0.0,diis 4 -7233.0884785774 -1.73D-07 6.83D-05 1.25D-06 8.9 3952 d= 0,ls=0.0,diis 5 -7233.0884787626 -1.85D-07 8.19D-06 1.73D-08 9.0 3953 3954 3955 Total DFT energy = -7233.088478762615 3956 One electron energy = -9930.256916169626 3957 Coulomb energy = 2877.816310590146 3958 Exchange-Corr. energy = -180.647873183134 3959 Nuclear repulsion energy = 0.000000000000 3960 3961 Numeric. integr. density = 54.000000040550 3962 3963 Total iterative time = 0.6s 3964 3965 3966 3967 DFT Final Molecular Orbital Analysis 3968 ------------------------------------ 3969 3970 Vector 17 Occ=2.000000D+00 E=-5.049774D+00 3971 MO Center= 1.4D-16, 2.0D-17, -3.3D-16, r^2= 1.9D-01 3972 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3973 ----- ------------ --------------- ----- ------------ --------------- 3974 13 1.129084 1 Xe px 10 0.695391 1 Xe px 3975 15 -0.369436 1 Xe pz 12 -0.227532 1 Xe pz 3976 7 -0.203989 1 Xe px 3977 3978 Vector 18 Occ=2.000000D+00 E=-5.049774D+00 3979 MO Center= -7.5D-17, -1.6D-15, -5.9D-17, r^2= 1.9D-01 3980 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3981 ----- ------------ --------------- ----- ------------ --------------- 3982 14 1.178566 1 Xe py 11 0.725867 1 Xe py 3983 8 -0.212929 1 Xe py 3984 3985 Vector 19 Occ=2.000000D+00 E=-2.257625D+00 3986 MO Center= 2.3D-16, 3.0D-16, 6.7D-16, r^2= 2.5D-01 3987 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3988 ----- ------------ --------------- ----- ------------ --------------- 3989 33 1.074020 1 Xe dzz 31 -0.607027 1 Xe dyy 3990 28 -0.466993 1 Xe dxx 27 -0.430694 1 Xe dzz 3991 25 0.243424 1 Xe dyy 22 0.187269 1 Xe dxx 3992 3993 Vector 20 Occ=2.000000D+00 E=-2.257625D+00 3994 MO Center= 1.0D-17, -1.2D-17, 9.8D-18, r^2= 2.5D-01 3995 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3996 ----- ------------ --------------- ----- ------------ --------------- 3997 29 1.782118 1 Xe dxy 23 -0.714649 1 Xe dxy 3998 32 0.474362 1 Xe dyz 30 -0.255202 1 Xe dxz 3999 26 -0.190224 1 Xe dyz 4000 4001 Vector 21 Occ=2.000000D+00 E=-2.257625D+00 4002 MO Center= 4.9D-17, 1.5D-16, -2.3D-16, r^2= 2.5D-01 4003 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4004 ----- ------------ --------------- ----- ------------ --------------- 4005 32 1.783727 1 Xe dyz 26 -0.715294 1 Xe dyz 4006 29 -0.507611 1 Xe dxy 23 0.203558 1 Xe dxy 4007 30 -0.183530 1 Xe dxz 4008 4009 Vector 22 Occ=2.000000D+00 E=-2.257625D+00 4010 MO Center= -4.5D-16, -4.7D-17, 4.8D-18, r^2= 2.5D-01 4011 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4012 ----- ------------ --------------- ----- ------------ --------------- 4013 28 0.957308 1 Xe dxx 31 -0.874456 1 Xe dyy 4014 22 -0.383891 1 Xe dxx 25 0.350666 1 Xe dyy 4015 30 -0.259006 1 Xe dxz 32 -0.155808 1 Xe dyz 4016 4017 Vector 23 Occ=2.000000D+00 E=-2.257625D+00 4018 MO Center= 2.6D-16, 7.4D-17, 2.5D-16, r^2= 2.5D-01 4019 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4020 ----- ------------ --------------- ----- ------------ --------------- 4021 30 1.820918 1 Xe dxz 24 -0.730208 1 Xe dxz 4022 32 0.223938 1 Xe dyz 29 0.181312 1 Xe dxy 4023 4024 Vector 24 Occ=2.000000D+00 E=-6.314694D-01 4025 MO Center= 1.2D-15, 3.1D-15, -5.1D-15, r^2= 1.2D+00 4026 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4027 ----- ------------ --------------- ----- ------------ --------------- 4028 5 0.695858 1 Xe s 4 0.631221 1 Xe s 4029 6 -0.458982 1 Xe s 3 -0.287166 1 Xe s 4030 4031 Vector 25 Occ=2.000000D+00 E=-2.715397D-01 4032 MO Center= -2.2D-15, -1.4D-15, -1.2D-16, r^2= 1.8D+00 4033 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4034 ----- ------------ --------------- ----- ------------ --------------- 4035 18 0.733298 1 Xe pz 16 -0.538730 1 Xe px 4036 15 0.439528 1 Xe pz 13 -0.322907 1 Xe px 4037 21 0.203483 1 Xe pz 12 0.198940 1 Xe pz 4038 17 -0.162740 1 Xe py 4039 4040 Vector 26 Occ=2.000000D+00 E=-2.715397D-01 4041 MO Center= 1.6D-15, 3.2D-15, 3.9D-16, r^2= 1.8D+00 4042 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4043 ----- ------------ --------------- ----- ------------ --------------- 4044 17 0.909355 1 Xe py 14 0.545055 1 Xe py 4045 20 0.252337 1 Xe py 11 0.246703 1 Xe py 4046 18 0.150364 1 Xe pz 4047 4048 Vector 27 Occ=2.000000D+00 E=-2.715397D-01 4049 MO Center= -1.4D-14, -9.6D-16, -6.7D-15, r^2= 1.8D+00 4050 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4051 ----- ------------ --------------- ----- ------------ --------------- 4052 16 0.747868 1 Xe px 18 0.542314 1 Xe pz 4053 13 0.448261 1 Xe px 15 0.325055 1 Xe pz 4054 19 0.207526 1 Xe px 10 0.202892 1 Xe px 4055 21 0.150487 1 Xe pz 4056 4057 Vector 28 Occ=0.000000D+00 E= 1.662848D-01 4058 MO Center= 3.4D-13, 2.3D-14, 9.5D-13, r^2= 4.2D+00 4059 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4060 ----- ------------ --------------- ----- ------------ --------------- 4061 6 4.943106 1 Xe s 5 1.739163 1 Xe s 4062 34 -1.227251 1 Xe dxx 37 -1.227251 1 Xe dyy 4063 39 -1.227251 1 Xe dzz 4 0.747298 1 Xe s 4064 28 0.666786 1 Xe dxx 31 0.666786 1 Xe dyy 4065 33 0.666786 1 Xe dzz 3 -0.388947 1 Xe s 4066 4067 Vector 29 Occ=0.000000D+00 E= 1.998398D-01 4068 MO Center= -1.6D-13, -4.8D-14, -9.7D-13, r^2= 5.0D+00 4069 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4070 ----- ------------ --------------- ----- ------------ --------------- 4071 21 -1.311510 1 Xe pz 18 1.207983 1 Xe pz 4072 15 0.490351 1 Xe pz 19 -0.246347 1 Xe px 4073 16 0.226902 1 Xe px 12 0.210447 1 Xe pz 4074 4075 Vector 30 Occ=0.000000D+00 E= 1.998398D-01 4076 MO Center= -9.8D-15, 5.0D-14, 9.7D-16, r^2= 5.0D+00 4077 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4078 ----- ------------ --------------- ----- ------------ --------------- 4079 20 -1.302682 1 Xe py 17 1.199852 1 Xe py 4080 14 0.487050 1 Xe py 19 0.294766 1 Xe px 4081 16 -0.271498 1 Xe px 11 0.209031 1 Xe py 4082 4083 Vector 31 Occ=0.000000D+00 E= 1.998398D-01 4084 MO Center= -1.4D-13, -3.3D-14, 2.7D-14, r^2= 5.0D+00 4085 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4086 ----- ------------ --------------- ----- ------------ --------------- 4087 19 -1.279177 1 Xe px 16 1.178202 1 Xe px 4088 13 0.478262 1 Xe px 20 -0.289421 1 Xe py 4089 17 0.266575 1 Xe py 21 0.252605 1 Xe pz 4090 18 -0.232665 1 Xe pz 10 0.205259 1 Xe px 4091 4092 Vector 32 Occ=0.000000D+00 E= 3.033110D-01 4093 MO Center= -3.2D-16, -1.6D-15, 1.0D-15, r^2= 1.9D+00 4094 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4095 ----- ------------ --------------- ----- ------------ --------------- 4096 38 1.642867 1 Xe dyz 36 0.617086 1 Xe dxz 4097 32 0.562281 1 Xe dyz 35 0.380329 1 Xe dxy 4098 30 0.211201 1 Xe dxz 26 -0.200613 1 Xe dyz 4099 34 0.159840 1 Xe dxx 4100 4101 Vector 33 Occ=0.000000D+00 E= 3.033110D-01 4102 MO Center= -2.8D-15, -3.3D-15, -6.7D-16, r^2= 1.9D+00 4103 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4104 ----- ------------ --------------- ----- ------------ --------------- 4105 35 -0.920422 1 Xe dxy 34 0.840697 1 Xe dxx 4106 37 -0.647495 1 Xe dyy 36 -0.351028 1 Xe dxz 4107 29 -0.315020 1 Xe dxy 28 0.287734 1 Xe dxx 4108 31 -0.221609 1 Xe dyy 39 -0.193201 1 Xe dzz 4109 4110 Vector 34 Occ=0.000000D+00 E= 3.033110D-01 4111 MO Center= -7.9D-16, 5.6D-15, -2.7D-15, r^2= 1.9D+00 4112 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4113 ----- ------------ --------------- ----- ------------ --------------- 4114 35 1.511357 1 Xe dxy 36 -0.541044 1 Xe dxz 4115 29 0.517271 1 Xe dxy 34 0.448594 1 Xe dxx 4116 37 -0.327460 1 Xe dyy 38 -0.284563 1 Xe dyz 4117 23 -0.184554 1 Xe dxy 30 -0.185176 1 Xe dxz 4118 28 0.153534 1 Xe dxx 4119 4120 Vector 35 Occ=0.000000D+00 E= 3.033110D-01 4121 MO Center= -3.0D-15, 5.4D-15, 1.5D-14, r^2= 1.9D+00 4122 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4123 ----- ------------ --------------- ----- ------------ --------------- 4124 36 1.523081 1 Xe dxz 38 -0.697156 1 Xe dyz 4125 30 0.521284 1 Xe dxz 34 0.349259 1 Xe dxx 4126 39 -0.340784 1 Xe dzz 32 -0.238606 1 Xe dyz 4127 24 -0.185986 1 Xe dxz 4128 4129 Vector 36 Occ=0.000000D+00 E= 3.033110D-01 4130 MO Center= -1.0D-16, -1.3D-15, -1.7D-15, r^2= 1.9D+00 4131 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4132 ----- ------------ --------------- ----- ------------ --------------- 4133 39 0.964644 1 Xe dzz 37 -0.750501 1 Xe dyy 4134 36 0.433201 1 Xe dxz 33 0.330155 1 Xe dzz 4135 31 -0.256864 1 Xe dyy 34 -0.214143 1 Xe dxx 4136 38 -0.176285 1 Xe dyz 4137 4138 Vector 37 Occ=0.000000D+00 E= 1.145516D+00 4139 MO Center= -7.5D-16, 2.3D-16, -4.7D-15, r^2= 2.8D+00 4140 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4141 ----- ------------ --------------- ----- ------------ --------------- 4142 6 5.826792 1 Xe s 34 -2.747201 1 Xe dxx 4143 37 -2.747201 1 Xe dyy 39 -2.747201 1 Xe dzz 4144 28 1.504078 1 Xe dxx 31 1.504078 1 Xe dyy 4145 33 1.504078 1 Xe dzz 5 -1.344436 1 Xe s 4146 4 1.252916 1 Xe s 2 -0.153718 1 Xe s 4147 4148 4149 Parallel integral file used 4 records with 0 large values 4150 4151 4152 Task times cpu: 1.0s wall: 1.0s 4153 4154 4155 NWChem Input Module 4156 ------------------- 4157 4158 4159 4160 NWChem DFT Module 4161 ----------------- 4162 4163 4164 4165 4166 Summary of "ao basis" -> "ao basis" (cartesian) 4167 ------------------------------------------------------------------------------ 4168 Tag Description Shells Functions and Types 4169 ---------------- ------------------------------ ------ --------------------- 4170 Xe user specified 14 39 6s5p3d 4171 4172 4173 Caching 1-el integrals 4174 4175 General Information 4176 ------------------- 4177 SCF calculation type: DFT 4178 Wavefunction type: closed shell. 4179 No. of atoms : 1 4180 No. of electrons : 54 4181 Alpha electrons : 27 4182 Beta electrons : 27 4183 Charge : 0 4184 Spin multiplicity: 1 4185 Use of symmetry is: off; symmetry adaption is: off 4186 Maximum number of iterations: 30 4187 AO basis - number of functions: 39 4188 number of shells: 14 4189 Convergence on energy requested: 1.00D-06 4190 Convergence on density requested: 1.00D-05 4191 Convergence on gradient requested: 5.00D-04 4192 4193 XC Information 4194 -------------- 4195 Slater Exchange Functional 1.000 local 4196 VWN V Correlation Functional 1.000 local 4197 4198 Grid Information 4199 ---------------- 4200 Grid used for XC integration: medium 4201 Radial quadrature: Mura-Knowles 4202 Angular quadrature: Lebedev. 4203 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 4204 --- ---------- --------- --------- --------- 4205 Xe 1.40 123 6.0 590 4206 Grid pruning is: on 4207 Number of quadrature shells: 123 4208 Spatial weights used: Erf1 4209 4210 Convergence Information 4211 ----------------------- 4212 Convergence aids based upon iterative change in 4213 total energy or number of iterations. 4214 Levelshifting, if invoked, occurs when the 4215 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 4216 DIIS, if invoked, will attempt to extrapolate 4217 using up to (NFOCK): 10 stored Fock matrices. 4218 4219 Damping( 0%) Levelshifting(0.5) DIIS 4220 --------------- ------------------- --------------- 4221 dE on: start ASAP start 4222 dE off: 2 iters 30 iters 30 iters 4223 4224 4225 Screening Tolerance Information 4226 ------------------------------- 4227 Density screening/tol_rho: 1.00D-10 4228 AO Gaussian exp screening on grid/accAOfunc: 14 4229 CD Gaussian exp screening on grid/accCDfunc: 20 4230 XC Gaussian exp screening on grid/accXCfunc: 20 4231 Schwarz screening/accCoul: 1.00D-08 4232 4233 ================================== 4234 === Current Density Functional === 4235 ================================== 4236 4237 1.00000000 PWB6K Exchange (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) 4238 4239 Superposition of Atomic Density Guess 4240 ------------------------------------- 4241 4242 Sum of atomic energies: -7231.25406038 4243 4244 Non-variational initial energy 4245 ------------------------------ 4246 4247 Total energy = -7231.254059 4248 1-e energy = -9930.471514 4249 2-e energy = 2699.217456 4250 HOMO = -0.458186 4251 LUMO = 0.296206 4252 4253 Time after variat. SCF: 9.4 4254 Time prior to 1st pass: 9.4 4255 4256 #quartets = 5.565D+03 #integrals = 5.176D+04 #direct = 0.0% #cached =100.0% 4257 4258 4259 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 4260 Record size in doubles = 65536 No. of integs per rec = 43688 4261 Max. records in memory = 4 Max. records in file = 47499998 4262 No. of bits per label = 8 No. of bits per value = 64 4263 4264 4265File balance: exchanges= 0 moved= 0 time= 0.0 4266 4267 4268 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 4269 Record size in doubles = 12289 No. of grid_pts per rec = 3070 4270 Max. records in memory = 8 Max. recs in file = 253312716 4271 4272 4273 Memory utilization after 1st SCF pass: 4274 Heap Space remaining (MW): 12.74 12740770 4275 Stack Space remaining (MW): 13.11 13106904 4276 4277 convergence iter energy DeltaE RMS-Dens Diis-err time 4278 ---------------- ----- ----------------- --------- --------- --------- ------ 4279 d= 0,ls=0.0,diis 1 -7233.0816758510 -7.23D+03 1.38D-02 2.78D+00 9.7 4280 d= 0,ls=0.0,diis 2 -7233.0880008686 -6.33D-03 1.05D-03 1.08D-03 9.8 4281 d= 0,ls=0.0,diis 3 -7233.0880052154 -4.35D-06 4.67D-04 3.07D-05 9.8 4282 d= 0,ls=0.0,diis 4 -7233.0880077385 -2.52D-06 1.82D-04 9.80D-06 9.9 4283 d= 0,ls=0.0,diis 5 -7233.0880093864 -1.65D-06 6.92D-06 1.13D-08 10.0 4284 d= 0,ls=0.0,diis 6 -7233.0880093890 -2.60D-09 7.95D-09 1.42D-14 10.0 4285 4286 4287 Total DFT energy = -7233.088009388959 4288 One electron energy = -9930.186579897869 4289 Coulomb energy = 2877.744066390856 4290 Exchange-Corr. energy = -180.645495881947 4291 Nuclear repulsion energy = 0.000000000000 4292 4293 Numeric. integr. density = 54.000000040967 4294 4295 Total iterative time = 0.7s 4296 4297 4298 4299 DFT Final Molecular Orbital Analysis 4300 ------------------------------------ 4301 4302 Vector 17 Occ=2.000000D+00 E=-5.051037D+00 4303 MO Center= 5.0D-17, -6.2D-16, -2.1D-16, r^2= 1.9D-01 4304 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4305 ----- ------------ --------------- ----- ------------ --------------- 4306 15 1.060044 1 Xe pz 12 0.652874 1 Xe pz 4307 14 0.457077 1 Xe py 11 0.281511 1 Xe py 4308 13 0.282547 1 Xe px 9 -0.191516 1 Xe pz 4309 10 0.174019 1 Xe px 4310 4311 Vector 18 Occ=2.000000D+00 E=-5.051037D+00 4312 MO Center= -2.5D-16, 2.9D-16, -1.3D-16, r^2= 1.9D-01 4313 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4314 ----- ------------ --------------- ----- ------------ --------------- 4315 13 1.150526 1 Xe px 10 0.708602 1 Xe px 4316 15 -0.220126 1 Xe pz 7 -0.207864 1 Xe px 4317 14 -0.200698 1 Xe py 4318 4319 Vector 19 Occ=2.000000D+00 E=-2.258937D+00 4320 MO Center= -1.1D-16, 1.9D-16, 2.8D-15, r^2= 2.5D-01 4321 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4322 ----- ------------ --------------- ----- ------------ --------------- 4323 33 1.060339 1 Xe dzz 31 -0.558319 1 Xe dyy 4324 28 -0.502020 1 Xe dxx 27 -0.425210 1 Xe dzz 4325 29 -0.293874 1 Xe dxy 25 0.223893 1 Xe dyy 4326 22 0.201316 1 Xe dxx 4327 4328 Vector 20 Occ=2.000000D+00 E=-2.258937D+00 4329 MO Center= 6.6D-16, 5.3D-16, 1.1D-18, r^2= 2.5D-01 4330 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4331 ----- ------------ --------------- ----- ------------ --------------- 4332 28 0.942445 1 Xe dxx 31 -0.920013 1 Xe dyy 4333 22 -0.377933 1 Xe dxx 25 0.368937 1 Xe dyy 4334 4335 Vector 21 Occ=2.000000D+00 E=-2.258937D+00 4336 MO Center= 1.1D-16, -6.8D-16, -8.3D-17, r^2= 2.5D-01 4337 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4338 ----- ------------ --------------- ----- ------------ --------------- 4339 29 1.800639 1 Xe dxy 23 -0.722080 1 Xe dxy 4340 32 0.368281 1 Xe dyz 33 0.174584 1 Xe dzz 4341 4342 Vector 22 Occ=2.000000D+00 E=-2.258937D+00 4343 MO Center= 1.0D-16, -2.5D-16, -4.1D-16, r^2= 2.5D-01 4344 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4345 ----- ------------ --------------- ----- ------------ --------------- 4346 32 1.813971 1 Xe dyz 26 -0.727426 1 Xe dyz 4347 29 -0.377754 1 Xe dxy 30 -0.219524 1 Xe dxz 4348 23 0.151484 1 Xe dxy 4349 4350 Vector 23 Occ=2.000000D+00 E=-2.258937D+00 4351 MO Center= 8.4D-16, 1.1D-16, 8.0D-17, r^2= 2.5D-01 4352 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4353 ----- ------------ --------------- ----- ------------ --------------- 4354 30 1.844955 1 Xe dxz 24 -0.739851 1 Xe dxz 4355 32 0.234109 1 Xe dyz 4356 4357 Vector 24 Occ=2.000000D+00 E=-6.322874D-01 4358 MO Center= -1.8D-15, 1.0D-14, 8.0D-16, r^2= 1.2D+00 4359 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4360 ----- ------------ --------------- ----- ------------ --------------- 4361 5 0.697057 1 Xe s 4 0.630703 1 Xe s 4362 6 -0.460071 1 Xe s 3 -0.287316 1 Xe s 4363 4364 Vector 25 Occ=2.000000D+00 E=-2.722165D-01 4365 MO Center= -3.8D-15, 3.5D-15, 5.4D-15, r^2= 1.8D+00 4366 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4367 ----- ------------ --------------- ----- ------------ --------------- 4368 18 0.887302 1 Xe pz 15 0.532058 1 Xe pz 4369 21 0.247764 1 Xe pz 12 0.240833 1 Xe pz 4370 17 -0.183965 1 Xe py 16 0.176385 1 Xe px 4371 4372 Vector 26 Occ=2.000000D+00 E=-2.722165D-01 4373 MO Center= 3.5D-15, 4.6D-15, -1.4D-15, r^2= 1.8D+00 4374 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4375 ----- ------------ --------------- ----- ------------ --------------- 4376 17 0.790183 1 Xe py 14 0.473822 1 Xe py 4377 16 0.472203 1 Xe px 13 0.283150 1 Xe px 4378 20 0.220645 1 Xe py 11 0.214473 1 Xe py 4379 4380 Vector 27 Occ=2.000000D+00 E=-2.722165D-01 4381 MO Center= -1.7D-16, 2.0D-15, -3.5D-15, r^2= 1.8D+00 4382 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4383 ----- ------------ --------------- ----- ------------ --------------- 4384 16 0.773416 1 Xe px 13 0.463768 1 Xe px 4385 17 -0.440485 1 Xe py 14 -0.264131 1 Xe py 4386 18 -0.245072 1 Xe pz 19 0.215963 1 Xe px 4387 10 0.209922 1 Xe px 4388 4389 Vector 28 Occ=0.000000D+00 E= 1.643027D-01 4390 MO Center= 7.9D-14, 5.5D-13, -4.0D-14, r^2= 4.2D+00 4391 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4392 ----- ------------ --------------- ----- ------------ --------------- 4393 6 4.955790 1 Xe s 5 1.734156 1 Xe s 4394 34 -1.233412 1 Xe dxx 37 -1.233412 1 Xe dyy 4395 39 -1.233412 1 Xe dzz 4 0.755027 1 Xe s 4396 28 0.672695 1 Xe dxx 31 0.672695 1 Xe dyy 4397 33 0.672695 1 Xe dzz 3 -0.388896 1 Xe s 4398 4399 Vector 29 Occ=0.000000D+00 E= 1.958568D-01 4400 MO Center= 1.6D-13, -3.3D-13, 2.0D-13, r^2= 5.0D+00 4401 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4402 ----- ------------ --------------- ----- ------------ --------------- 4403 20 -1.004485 1 Xe py 17 0.926031 1 Xe py 4404 21 0.700264 1 Xe pz 18 -0.645571 1 Xe pz 4405 19 0.532775 1 Xe px 16 -0.491163 1 Xe px 4406 14 0.376031 1 Xe py 15 -0.262145 1 Xe pz 4407 13 -0.199445 1 Xe px 11 0.161395 1 Xe py 4408 4409 Vector 30 Occ=0.000000D+00 E= 1.958568D-01 4410 MO Center= -1.8D-14, -1.9D-13, -2.4D-13, r^2= 5.0D+00 4411 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4412 ----- ------------ --------------- ----- ------------ --------------- 4413 21 -1.077979 1 Xe pz 18 0.993785 1 Xe pz 4414 20 -0.785528 1 Xe py 17 0.724175 1 Xe py 4415 15 0.403543 1 Xe pz 14 0.294064 1 Xe py 4416 12 0.173203 1 Xe pz 4417 4418 Vector 31 Occ=0.000000D+00 E= 1.958568D-01 4419 MO Center= -2.0D-13, -7.9D-14, 5.8D-14, r^2= 5.0D+00 4420 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4421 ----- ------------ --------------- ----- ------------ --------------- 4422 19 -1.222801 1 Xe px 16 1.127296 1 Xe px 4423 13 0.457758 1 Xe px 20 -0.396439 1 Xe py 4424 17 0.365476 1 Xe py 21 0.361664 1 Xe pz 4425 18 -0.333417 1 Xe pz 10 0.196472 1 Xe px 4426 4427 Vector 32 Occ=0.000000D+00 E= 3.031382D-01 4428 MO Center= 3.7D-15, -4.0D-15, 1.7D-14, r^2= 1.9D+00 4429 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4430 ----- ------------ --------------- ----- ------------ --------------- 4431 38 1.775946 1 Xe dyz 32 0.607791 1 Xe dyz 4432 35 0.387250 1 Xe dxy 26 -0.216850 1 Xe dyz 4433 4434 Vector 33 Occ=0.000000D+00 E= 3.031382D-01 4435 MO Center= -6.4D-15, 2.8D-17, 4.9D-15, r^2= 1.9D+00 4436 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4437 ----- ------------ --------------- ----- ------------ --------------- 4438 39 1.046158 1 Xe dzz 37 -0.528076 1 Xe dyy 4439 34 -0.518082 1 Xe dxx 33 0.358032 1 Xe dzz 4440 31 -0.180726 1 Xe dyy 28 -0.177306 1 Xe dxx 4441 4442 Vector 34 Occ=0.000000D+00 E= 3.031382D-01 4443 MO Center= -2.7D-14, 1.8D-14, 6.7D-15, r^2= 1.9D+00 4444 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4445 ----- ------------ --------------- ----- ------------ --------------- 4446 35 1.105452 1 Xe dxy 37 -0.677474 1 Xe dyy 4447 34 0.662057 1 Xe dxx 36 -0.473190 1 Xe dxz 4448 29 0.378325 1 Xe dxy 38 -0.251387 1 Xe dyz 4449 31 -0.231855 1 Xe dyy 28 0.226579 1 Xe dxx 4450 30 -0.161942 1 Xe dxz 4451 4452 Vector 35 Occ=0.000000D+00 E= 3.031382D-01 4453 MO Center= 1.6D-14, 1.7D-14, -3.8D-15, r^2= 1.9D+00 4454 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4455 ----- ------------ --------------- ----- ------------ --------------- 4456 35 1.171962 1 Xe dxy 34 -0.624291 1 Xe dxx 4457 37 0.602865 1 Xe dyy 36 -0.599501 1 Xe dxz 4458 29 0.401086 1 Xe dxy 38 -0.252983 1 Xe dyz 4459 28 -0.213654 1 Xe dxx 31 0.206322 1 Xe dyy 4460 30 -0.205170 1 Xe dxz 4461 4462 Vector 36 Occ=0.000000D+00 E= 3.031382D-01 4463 MO Center= 2.0D-15, -4.0D-16, -3.2D-15, r^2= 1.9D+00 4464 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4465 ----- ------------ --------------- ----- ------------ --------------- 4466 36 1.646115 1 Xe dxz 35 0.741139 1 Xe dxy 4467 30 0.563358 1 Xe dxz 29 0.253644 1 Xe dxy 4468 24 -0.200997 1 Xe dxz 38 -0.150742 1 Xe dyz 4469 4470 Vector 37 Occ=0.000000D+00 E= 1.142995D+00 4471 MO Center= -8.6D-16, 1.8D-15, -9.0D-16, r^2= 2.8D+00 4472 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4473 ----- ------------ --------------- ----- ------------ --------------- 4474 6 5.817999 1 Xe s 34 -2.745443 1 Xe dxx 4475 37 -2.745443 1 Xe dyy 39 -2.745443 1 Xe dzz 4476 28 1.504886 1 Xe dxx 31 1.504886 1 Xe dyy 4477 33 1.504886 1 Xe dzz 5 -1.349002 1 Xe s 4478 4 1.255559 1 Xe s 2 -0.153610 1 Xe s 4479 4480 4481 Parallel integral file used 4 records with 0 large values 4482 4483 4484 Task times cpu: 1.1s wall: 1.1s 4485 4486 4487 NWChem Input Module 4488 ------------------- 4489 4490 4491 4492 NWChem DFT Module 4493 ----------------- 4494 4495 4496 4497 4498 Summary of "ao basis" -> "ao basis" (cartesian) 4499 ------------------------------------------------------------------------------ 4500 Tag Description Shells Functions and Types 4501 ---------------- ------------------------------ ------ --------------------- 4502 Xe user specified 14 39 6s5p3d 4503 4504 4505 int_init: cando_txs set to always be F 4506 Caching 1-el integrals 4507 4508 General Information 4509 ------------------- 4510 SCF calculation type: DFT 4511 Wavefunction type: closed shell. 4512 No. of atoms : 1 4513 No. of electrons : 54 4514 Alpha electrons : 27 4515 Beta electrons : 27 4516 Charge : 0 4517 Spin multiplicity: 1 4518 Use of symmetry is: off; symmetry adaption is: off 4519 Maximum number of iterations: 30 4520 This is a Direct SCF calculation. 4521 AO basis - number of functions: 39 4522 number of shells: 14 4523 Convergence on energy requested: 1.00D-06 4524 Convergence on density requested: 1.00D-05 4525 Convergence on gradient requested: 5.00D-04 4526 4527 XC Information 4528 -------------- 4529 Slater Exchange Functional 1.000 local 4530 VWN V Correlation Functional 1.000 local 4531 4532 Range-Separation Parameters 4533 --------------------------- 4534 Alpha : 0.00 4535 Beta : 1.00 4536 Gamma : 0.50 4537 Short-Range HF : F 4538 4539 Grid Information 4540 ---------------- 4541 Grid used for XC integration: medium 4542 Radial quadrature: Mura-Knowles 4543 Angular quadrature: Lebedev. 4544 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 4545 --- ---------- --------- --------- --------- 4546 Xe 1.40 123 6.0 590 4547 Grid pruning is: on 4548 Number of quadrature shells: 123 4549 Spatial weights used: Erf1 4550 4551 Convergence Information 4552 ----------------------- 4553 Convergence aids based upon iterative change in 4554 total energy or number of iterations. 4555 Levelshifting, if invoked, occurs when the 4556 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 4557 DIIS, if invoked, will attempt to extrapolate 4558 using up to (NFOCK): 10 stored Fock matrices. 4559 4560 Damping( 0%) Levelshifting(0.5) DIIS 4561 --------------- ------------------- --------------- 4562 dE on: start ASAP start 4563 dE off: 2 iters 30 iters 30 iters 4564 4565 4566 Screening Tolerance Information 4567 ------------------------------- 4568 Density screening/tol_rho: 1.00D-10 4569 AO Gaussian exp screening on grid/accAOfunc: 14 4570 CD Gaussian exp screening on grid/accCDfunc: 20 4571 XC Gaussian exp screening on grid/accXCfunc: 20 4572 Schwarz screening/accCoul: 1.00D-08 4573 4574 ================================== 4575 === Current Density Functional === 4576 ================================== 4577 4578 1.00000000 Hartree-Fock Exchange 4579 1.00000000 BNL Exchange (R Baer, D Neuhauser, E Livshits, Phys.Chem.Chem.Phys. 9, 2932 (2007) doi:10.1039/B617919C) 4580 4581 Range-Separation Parameters 4582 --------------------------- 4583 Alpha : 0.00 4584 Beta : 1.00 4585 Gamma : 0.50 4586 Short-Range HF : F 4587 4588 Superposition of Atomic Density Guess 4589 ------------------------------------- 4590 4591 Sum of atomic energies: -7231.25406038 4592 4593 Non-variational initial energy 4594 ------------------------------ 4595 4596 Total energy = -7231.254059 4597 1-e energy = -9930.471514 4598 2-e energy = 2699.217456 4599 HOMO = -0.458186 4600 LUMO = 0.296206 4601 4602 Time after variat. SCF: 10.2 4603 Time prior to 1st pass: 10.2 4604 4605 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 4606 Record size in doubles = 12289 No. of grid_pts per rec = 3070 4607 Max. records in memory = 8 Max. recs in file = 253312716 4608 4609 4610 Memory utilization after 1st SCF pass: 4611 Heap Space remaining (MW): 13.01 13008256 4612 Stack Space remaining (MW): 13.11 13106904 4613 4614 convergence iter energy DeltaE RMS-Dens Diis-err time 4615 ---------------- ----- ----------------- --------- --------- --------- ------ 4616 d= 0,ls=0.0,diis 1 -7223.4263420679 -7.22D+03 1.62D-02 1.40D+01 10.5 4617 d= 0,ls=0.0,diis 2 -7223.4379913662 -1.16D-02 1.98D-03 3.70D-03 10.7 4618 d= 0,ls=0.0,diis 3 -7223.4380130508 -2.17D-05 1.68D-04 1.02D-05 11.0 4619 d= 0,ls=0.0,diis 4 -7223.4380138408 -7.90D-07 4.18D-05 6.09D-07 11.2 4620 d= 0,ls=0.0,diis 5 -7223.4380138871 -4.63D-08 4.50D-06 1.83D-09 11.5 4621 4622 4623 Total DFT energy = -7223.438013887123 4624 One electron energy = -9929.791572060794 4625 Coulomb energy = 2877.307688325793 4626 Exchange-Corr. energy = -170.954130152121 4627 Nuclear repulsion energy = 0.000000000000 4628 4629 Numeric. integr. density = 54.000000034961 4630 4631 Total iterative time = 1.2s 4632 4633 4634 4635 DFT Final Molecular Orbital Analysis 4636 ------------------------------------ 4637 4638 Vector 17 Occ=2.000000D+00 E=-5.306043D+00 4639 MO Center= -2.5D-09, -7.1D-11, -7.2D-11, r^2= 1.9D-01 4640 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4641 ----- ------------ --------------- ----- ------------ --------------- 4642 15 0.841575 1 Xe pz 14 0.835561 1 Xe py 4643 12 0.519712 1 Xe pz 11 0.515998 1 Xe py 4644 9 -0.152757 1 Xe pz 8 -0.151666 1 Xe py 4645 4646 Vector 18 Occ=2.000000D+00 E=-5.306043D+00 4647 MO Center= -1.1D-08, -1.7D-11, -1.7D-11, r^2= 1.9D-01 4648 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4649 ----- ------------ --------------- ----- ------------ --------------- 4650 13 1.185922 1 Xe px 10 0.732362 1 Xe px 4651 7 -0.215261 1 Xe px 4652 4653 Vector 19 Occ=2.000000D+00 E=-2.491243D+00 4654 MO Center= -1.2D-16, 1.2D-11, 1.2D-11, r^2= 2.5D-01 4655 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4656 ----- ------------ --------------- ----- ------------ --------------- 4657 31 0.931998 1 Xe dyy 33 -0.932088 1 Xe dzz 4658 25 -0.374454 1 Xe dyy 27 0.374490 1 Xe dzz 4659 4660 Vector 20 Occ=2.000000D+00 E=-2.491243D+00 4661 MO Center= 2.7D-13, 1.2D-11, 1.2D-11, r^2= 2.5D-01 4662 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4663 ----- ------------ --------------- ----- ------------ --------------- 4664 32 1.863980 1 Xe dyz 26 -0.748902 1 Xe dyz 4665 4666 Vector 21 Occ=2.000000D+00 E=-2.491243D+00 4667 MO Center= 1.8D-09, 3.6D-14, -1.5D-14, r^2= 2.5D-01 4668 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4669 ----- ------------ --------------- ----- ------------ --------------- 4670 29 1.319607 1 Xe dxy 30 -1.316607 1 Xe dxz 4671 23 -0.530186 1 Xe dxy 24 0.528981 1 Xe dxz 4672 4673 Vector 22 Occ=2.000000D+00 E=-2.491243D+00 4674 MO Center= 1.8D-09, 1.2D-11, 1.2D-11, r^2= 2.5D-01 4675 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4676 ----- ------------ --------------- ----- ------------ --------------- 4677 29 1.316607 1 Xe dxy 30 1.319607 1 Xe dxz 4678 23 -0.528981 1 Xe dxy 24 -0.530186 1 Xe dxz 4679 4680 Vector 23 Occ=2.000000D+00 E=-2.491243D+00 4681 MO Center= 2.4D-09, 4.3D-12, 4.3D-12, r^2= 2.5D-01 4682 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4683 ----- ------------ --------------- ----- ------------ --------------- 4684 28 1.076169 1 Xe dxx 31 -0.538159 1 Xe dyy 4685 33 -0.538010 1 Xe dzz 22 -0.432379 1 Xe dxx 4686 25 0.216219 1 Xe dyy 27 0.216159 1 Xe dzz 4687 4688 Vector 24 Occ=2.000000D+00 E=-8.744773D-01 4689 MO Center= -7.3D-08, -5.0D-10, -5.0D-10, r^2= 1.2D+00 4690 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4691 ----- ------------ --------------- ----- ------------ --------------- 4692 5 0.657904 1 Xe s 4 0.602663 1 Xe s 4693 6 -0.535979 1 Xe s 3 -0.282342 1 Xe s 4694 4695 Vector 25 Occ=2.000000D+00 E=-4.340400D-01 4696 MO Center= -2.3D-07, -6.6D-11, -6.6D-11, r^2= 1.7D+00 4697 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4698 ----- ------------ --------------- ----- ------------ --------------- 4699 16 0.941154 1 Xe px 13 0.564484 1 Xe px 4700 10 0.256297 1 Xe px 19 0.238148 1 Xe px 4701 4702 Vector 26 Occ=2.000000D+00 E=-4.340400D-01 4703 MO Center= -9.6D-09, -1.6D-09, -1.6D-09, r^2= 1.7D+00 4704 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4705 ----- ------------ --------------- ----- ------------ --------------- 4706 17 0.665208 1 Xe py 18 0.665784 1 Xe pz 4707 14 0.398978 1 Xe py 15 0.399323 1 Xe pz 4708 11 0.181151 1 Xe py 12 0.181308 1 Xe pz 4709 20 0.168323 1 Xe py 21 0.168469 1 Xe pz 4710 4711 Vector 27 Occ=2.000000D+00 E=-4.340400D-01 4712 MO Center= -9.6D-09, -6.6D-11, -6.5D-11, r^2= 1.7D+00 4713 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4714 ----- ------------ --------------- ----- ------------ --------------- 4715 17 0.665784 1 Xe py 18 -0.665208 1 Xe pz 4716 14 0.399323 1 Xe py 15 -0.398978 1 Xe pz 4717 11 0.181308 1 Xe py 12 -0.181151 1 Xe pz 4718 20 0.168469 1 Xe py 21 -0.168323 1 Xe pz 4719 4720 Vector 28 Occ=0.000000D+00 E= 2.863989D-01 4721 MO Center= -5.5D-05, -3.7D-07, -3.7D-07, r^2= 4.2D+00 4722 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4723 ----- ------------ --------------- ----- ------------ --------------- 4724 6 5.096320 1 Xe s 5 1.705489 1 Xe s 4725 34 -1.306151 1 Xe dxx 37 -1.306151 1 Xe dyy 4726 39 -1.306151 1 Xe dzz 4 0.823468 1 Xe s 4727 28 0.722809 1 Xe dxx 31 0.722809 1 Xe dyy 4728 33 0.722809 1 Xe dzz 3 -0.395934 1 Xe s 4729 4730 Vector 29 Occ=0.000000D+00 E= 3.195152D-01 4731 MO Center= 5.5D-05, -2.7D-08, -2.6D-08, r^2= 5.0D+00 4732 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4733 ----- ------------ --------------- ----- ------------ --------------- 4734 19 -1.339009 1 Xe px 16 1.217385 1 Xe px 4735 13 0.493516 1 Xe px 10 0.212254 1 Xe px 4736 4737 Vector 30 Occ=0.000000D+00 E= 3.195152D-01 4738 MO Center= -1.2D-08, 4.0D-07, 4.0D-07, r^2= 5.0D+00 4739 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4740 ----- ------------ --------------- ----- ------------ --------------- 4741 20 -0.947414 1 Xe py 21 -0.946230 1 Xe pz 4742 17 0.861359 1 Xe py 18 0.860283 1 Xe pz 4743 14 0.349187 1 Xe py 15 0.348751 1 Xe pz 4744 11 0.150180 1 Xe py 4745 4746 Vector 31 Occ=0.000000D+00 E= 3.195152D-01 4747 MO Center= -1.2D-08, 1.3D-10, -3.0D-10, r^2= 5.0D+00 4748 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4749 ----- ------------ --------------- ----- ------------ --------------- 4750 20 -0.946231 1 Xe py 21 0.947414 1 Xe pz 4751 17 0.860284 1 Xe py 18 -0.861359 1 Xe pz 4752 14 0.348751 1 Xe py 15 -0.349187 1 Xe pz 4753 12 -0.150180 1 Xe pz 4754 4755 Vector 32 Occ=0.000000D+00 E= 4.567805D-01 4756 MO Center= -1.5D-16, 1.5D-10, 1.5D-10, r^2= 1.9D+00 4757 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4758 ----- ------------ --------------- ----- ------------ --------------- 4759 37 0.908792 1 Xe dyy 39 -0.908868 1 Xe dzz 4760 31 0.313786 1 Xe dyy 33 -0.313812 1 Xe dzz 4761 4762 Vector 33 Occ=0.000000D+00 E= 4.567805D-01 4763 MO Center= 3.0D-08, 5.1D-11, 5.1D-11, r^2= 1.9D+00 4764 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4765 ----- ------------ --------------- ----- ------------ --------------- 4766 34 1.049426 1 Xe dxx 37 -0.524778 1 Xe dyy 4767 39 -0.524647 1 Xe dzz 28 0.362344 1 Xe dxx 4768 31 -0.181195 1 Xe dyy 33 -0.181149 1 Xe dzz 4769 4770 Vector 34 Occ=0.000000D+00 E= 4.567805D-01 4771 MO Center= 5.5D-14, 1.5D-10, 1.5D-10, r^2= 1.9D+00 4772 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4773 ----- ------------ --------------- ----- ------------ --------------- 4774 38 1.817658 1 Xe dyz 32 0.627598 1 Xe dyz 4775 26 -0.224559 1 Xe dyz 4776 4777 Vector 35 Occ=0.000000D+00 E= 4.567805D-01 4778 MO Center= 2.3D-08, 2.7D-13, -2.2D-13, r^2= 1.9D+00 4779 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4780 ----- ------------ --------------- ----- ------------ --------------- 4781 35 1.288877 1 Xe dxy 36 -1.281672 1 Xe dxz 4782 29 0.445022 1 Xe dxy 30 -0.442534 1 Xe dxz 4783 23 -0.159232 1 Xe dxy 24 0.158341 1 Xe dxz 4784 4785 Vector 36 Occ=0.000000D+00 E= 4.567805D-01 4786 MO Center= 2.3D-08, 1.5D-10, 1.5D-10, r^2= 1.9D+00 4787 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4788 ----- ------------ --------------- ----- ------------ --------------- 4789 36 1.288877 1 Xe dxz 35 1.281672 1 Xe dxy 4790 30 0.445022 1 Xe dxz 29 0.442534 1 Xe dxy 4791 24 -0.159232 1 Xe dxz 23 -0.158341 1 Xe dxy 4792 4793 Vector 37 Occ=0.000000D+00 E= 1.324027D+00 4794 MO Center= 5.8D-07, 3.9D-09, 3.9D-09, r^2= 2.7D+00 4795 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4796 ----- ------------ --------------- ----- ------------ --------------- 4797 6 5.722733 1 Xe s 34 -2.732115 1 Xe dxx 4798 37 -2.732115 1 Xe dyy 39 -2.732115 1 Xe dzz 4799 28 1.552288 1 Xe dxx 31 1.552288 1 Xe dyy 4800 33 1.552288 1 Xe dzz 5 -1.445193 1 Xe s 4801 4 1.348294 1 Xe s 2 -0.152835 1 Xe s 4802 4803 4804 Task times cpu: 1.4s wall: 1.4s 4805 4806 4807 NWChem Input Module 4808 ------------------- 4809 4810 4811 4812 NWChem DFT Module 4813 ----------------- 4814 4815 4816 4817 4818 Summary of "ao basis" -> "ao basis" (cartesian) 4819 ------------------------------------------------------------------------------ 4820 Tag Description Shells Functions and Types 4821 ---------------- ------------------------------ ------ --------------------- 4822 Xe user specified 14 39 6s5p3d 4823 4824 4825 int_init: cando_txs set to always be F 4826 Caching 1-el integrals 4827 4828 General Information 4829 ------------------- 4830 SCF calculation type: DFT 4831 Wavefunction type: closed shell. 4832 No. of atoms : 1 4833 No. of electrons : 54 4834 Alpha electrons : 27 4835 Beta electrons : 27 4836 Charge : 0 4837 Spin multiplicity: 1 4838 Use of symmetry is: off; symmetry adaption is: off 4839 Maximum number of iterations: 30 4840 This is a Direct SCF calculation. 4841 AO basis - number of functions: 39 4842 number of shells: 14 4843 Convergence on energy requested: 1.00D-06 4844 Convergence on density requested: 1.00D-05 4845 Convergence on gradient requested: 5.00D-04 4846 4847 XC Information 4848 -------------- 4849 Slater Exchange Functional 1.000 local 4850 VWN V Correlation Functional 1.000 local 4851 4852 Range-Separation Parameters 4853 --------------------------- 4854 Alpha : 0.19 4855 Beta : 0.46 4856 Gamma : 0.33 4857 Short-Range HF : F 4858 4859 Grid Information 4860 ---------------- 4861 Grid used for XC integration: medium 4862 Radial quadrature: Mura-Knowles 4863 Angular quadrature: Lebedev. 4864 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 4865 --- ---------- --------- --------- --------- 4866 Xe 1.40 123 6.0 590 4867 Grid pruning is: on 4868 Number of quadrature shells: 123 4869 Spatial weights used: Erf1 4870 4871 Convergence Information 4872 ----------------------- 4873 Convergence aids based upon iterative change in 4874 total energy or number of iterations. 4875 Levelshifting, if invoked, occurs when the 4876 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 4877 DIIS, if invoked, will attempt to extrapolate 4878 using up to (NFOCK): 10 stored Fock matrices. 4879 4880 Damping( 0%) Levelshifting(0.5) DIIS 4881 --------------- ------------------- --------------- 4882 dE on: start ASAP start 4883 dE off: 2 iters 30 iters 30 iters 4884 4885 4886 Screening Tolerance Information 4887 ------------------------------- 4888 Density screening/tol_rho: 1.00D-10 4889 AO Gaussian exp screening on grid/accAOfunc: 14 4890 CD Gaussian exp screening on grid/accCDfunc: 20 4891 XC Gaussian exp screening on grid/accXCfunc: 20 4892 Schwarz screening/accCoul: 1.00D-08 4893 4894 ================================== 4895 === Current Density Functional === 4896 ================================== 4897 4898 1.00000000 Hartree-Fock Exchange 4899 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) 4900 4901 Range-Separation Parameters 4902 --------------------------- 4903 Alpha : 0.19 4904 Beta : 0.46 4905 Gamma : 0.33 4906 Short-Range HF : F 4907 4908 Superposition of Atomic Density Guess 4909 ------------------------------------- 4910 4911 Sum of atomic energies: -7231.25406038 4912 4913 Non-variational initial energy 4914 ------------------------------ 4915 4916 Total energy = -7231.254059 4917 1-e energy = -9930.471514 4918 2-e energy = 2699.217456 4919 HOMO = -0.458186 4920 LUMO = 0.296206 4921 4922 Time after variat. SCF: 11.7 4923 Time prior to 1st pass: 11.7 4924 4925 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 4926 Record size in doubles = 12289 No. of grid_pts per rec = 3070 4927 Max. records in memory = 8 Max. recs in file = 253312716 4928 4929 4930 Memory utilization after 1st SCF pass: 4931 Heap Space remaining (MW): 13.01 13008256 4932 Stack Space remaining (MW): 13.11 13106904 4933 4934 convergence iter energy DeltaE RMS-Dens Diis-err time 4935 ---------------- ----- ----------------- --------- --------- --------- ------ 4936 d= 0,ls=0.0,diis 1 -7231.0630514070 -7.23D+03 9.94D-03 2.47D+00 11.9 4937 d= 0,ls=0.0,diis 2 -7231.0669437158 -3.89D-03 1.00D-03 6.31D-04 12.1 4938 d= 0,ls=0.0,diis 3 -7231.0669571806 -1.35D-05 8.85D-05 2.20D-06 12.4 4939 d= 0,ls=0.0,diis 4 -7231.0669574504 -2.70D-07 2.62D-05 2.21D-07 12.6 4940 d= 0,ls=0.0,diis 5 -7231.0669574739 -2.34D-08 4.52D-06 5.65D-09 12.9 4941 4942 4943 Total DFT energy = -7231.066957473861 4944 One electron energy = -9930.273442772255 4945 Coulomb energy = 2877.835360755756 4946 Exchange-Corr. energy = -178.628875457363 4947 Nuclear repulsion energy = 0.000000000000 4948 4949 Numeric. integr. density = 54.000000038143 4950 4951 Total iterative time = 1.2s 4952 4953 4954 4955 DFT Final Molecular Orbital Analysis 4956 ------------------------------------ 4957 4958 Vector 17 Occ=2.000000D+00 E=-5.313051D+00 4959 MO Center= 5.1D-16, -1.8D-16, -1.4D-16, r^2= 1.9D-01 4960 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4961 ----- ------------ --------------- ----- ------------ --------------- 4962 13 1.156751 1 Xe px 10 0.711941 1 Xe px 4963 15 0.224031 1 Xe pz 7 -0.208832 1 Xe px 4964 14 -0.155457 1 Xe py 4965 4966 Vector 18 Occ=2.000000D+00 E=-5.313051D+00 4967 MO Center= -9.3D-17, -6.0D-16, 6.9D-16, r^2= 1.9D-01 4968 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4969 ----- ------------ --------------- ----- ------------ --------------- 4970 15 1.137924 1 Xe pz 12 0.700353 1 Xe pz 4971 13 -0.251678 1 Xe px 14 -0.232850 1 Xe py 4972 9 -0.205433 1 Xe pz 10 -0.154899 1 Xe px 4973 4974 Vector 19 Occ=2.000000D+00 E=-2.433470D+00 4975 MO Center= 2.0D-16, -1.7D-16, -3.0D-16, r^2= 2.5D-01 4976 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4977 ----- ------------ --------------- ----- ------------ --------------- 4978 33 1.002587 1 Xe dzz 28 -0.825234 1 Xe dxx 4979 27 -0.401536 1 Xe dzz 22 0.330506 1 Xe dxx 4980 29 0.211342 1 Xe dxy 31 -0.177353 1 Xe dyy 4981 4982 Vector 20 Occ=2.000000D+00 E=-2.433470D+00 4983 MO Center= -4.8D-16, 2.1D-16, -2.3D-16, r^2= 2.5D-01 4984 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4985 ----- ------------ --------------- ----- ------------ --------------- 4986 31 1.031489 1 Xe dyy 28 -0.686900 1 Xe dxx 4987 25 -0.413111 1 Xe dyy 33 -0.344589 1 Xe dzz 4988 29 -0.321151 1 Xe dxy 22 0.275103 1 Xe dxx 4989 32 -0.255190 1 Xe dyz 4990 4991 Vector 21 Occ=2.000000D+00 E=-2.433470D+00 4992 MO Center= 5.5D-16, -1.2D-16, 2.9D-16, r^2= 2.5D-01 4993 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4994 ----- ------------ --------------- ----- ------------ --------------- 4995 29 1.617237 1 Xe dxy 32 0.812345 1 Xe dyz 4996 23 -0.647702 1 Xe dxy 26 -0.325344 1 Xe dyz 4997 31 0.250053 1 Xe dyy 33 -0.190324 1 Xe dzz 4998 4999 Vector 22 Occ=2.000000D+00 E=-2.433470D+00 5000 MO Center= 2.5D-16, 2.6D-16, -1.5D-16, r^2= 2.5D-01 5001 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5002 ----- ------------ --------------- ----- ------------ --------------- 5003 32 1.470102 1 Xe dyz 30 0.840630 1 Xe dxz 5004 29 -0.774692 1 Xe dxy 26 -0.588775 1 Xe dyz 5005 24 -0.336672 1 Xe dxz 23 0.310263 1 Xe dxy 5006 5007 Vector 23 Occ=2.000000D+00 E=-2.433470D+00 5008 MO Center= -1.2D-16, 8.1D-17, 4.3D-18, r^2= 2.5D-01 5009 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5010 ----- ------------ --------------- ----- ------------ --------------- 5011 30 1.664095 1 Xe dxz 32 -0.770582 1 Xe dyz 5012 24 -0.666469 1 Xe dxz 29 0.343514 1 Xe dxy 5013 26 0.308617 1 Xe dyz 5014 5015 Vector 24 Occ=2.000000D+00 E=-7.739114D-01 5016 MO Center= -1.6D-17, 3.8D-17, -3.8D-16, r^2= 1.2D+00 5017 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5018 ----- ------------ --------------- ----- ------------ --------------- 5019 5 0.676313 1 Xe s 4 0.598647 1 Xe s 5020 6 -0.504949 1 Xe s 3 -0.280920 1 Xe s 5021 5022 Vector 25 Occ=2.000000D+00 E=-3.681005D-01 5023 MO Center= 3.3D-18, 3.0D-16, 4.7D-15, r^2= 1.8D+00 5024 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5025 ----- ------------ --------------- ----- ------------ --------------- 5026 16 0.893893 1 Xe px 13 0.534630 1 Xe px 5027 17 0.259562 1 Xe py 10 0.241709 1 Xe px 5028 19 0.238724 1 Xe px 14 0.155242 1 Xe py 5029 5030 Vector 26 Occ=2.000000D+00 E=-3.681005D-01 5031 MO Center= -2.6D-16, 9.3D-16, -5.7D-16, r^2= 1.8D+00 5032 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5033 ----- ------------ --------------- ----- ------------ --------------- 5034 17 0.880728 1 Xe py 14 0.526757 1 Xe py 5035 16 -0.261727 1 Xe px 11 0.238150 1 Xe py 5036 20 0.235209 1 Xe py 13 -0.156537 1 Xe px 5037 18 0.153149 1 Xe pz 5038 5039 Vector 27 Occ=2.000000D+00 E=-3.681005D-01 5040 MO Center= 2.9D-15, 1.0D-15, 4.0D-17, r^2= 1.8D+00 5041 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5042 ----- ------------ --------------- ----- ------------ --------------- 5043 18 0.918130 1 Xe pz 15 0.549126 1 Xe pz 5044 12 0.248263 1 Xe pz 21 0.245197 1 Xe pz 5045 17 -0.156790 1 Xe py 5046 5047 Vector 28 Occ=0.000000D+00 E= 2.413153D-01 5048 MO Center= -1.9D-14, 4.6D-14, 1.2D-13, r^2= 4.2D+00 5049 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5050 ----- ------------ --------------- ----- ------------ --------------- 5051 6 5.031054 1 Xe s 5 1.726697 1 Xe s 5052 34 -1.271902 1 Xe dxx 37 -1.271902 1 Xe dyy 5053 39 -1.271902 1 Xe dzz 4 0.774823 1 Xe s 5054 28 0.690805 1 Xe dxx 31 0.690805 1 Xe dyy 5055 33 0.690805 1 Xe dzz 3 -0.391444 1 Xe s 5056 5057 Vector 29 Occ=0.000000D+00 E= 2.784176D-01 5058 MO Center= 7.9D-15, 1.8D-15, -3.0D-15, r^2= 5.0D+00 5059 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5060 ----- ------------ --------------- ----- ------------ --------------- 5061 19 -1.315315 1 Xe px 16 1.204877 1 Xe px 5062 13 0.487960 1 Xe px 10 0.209122 1 Xe px 5063 21 -0.179161 1 Xe pz 18 0.164118 1 Xe pz 5064 20 0.160079 1 Xe py 5065 5066 Vector 30 Occ=0.000000D+00 E= 2.784176D-01 5067 MO Center= 6.0D-16, -5.5D-14, -4.0D-15, r^2= 5.0D+00 5068 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5069 ----- ------------ --------------- ----- ------------ --------------- 5070 20 -1.319365 1 Xe py 17 1.208586 1 Xe py 5071 14 0.489462 1 Xe py 11 0.209766 1 Xe py 5072 21 -0.167573 1 Xe pz 18 0.153503 1 Xe pz 5073 5074 Vector 31 Occ=0.000000D+00 E= 2.784176D-01 5075 MO Center= 4.1D-14, 1.4D-14, -1.1D-13, r^2= 5.0D+00 5076 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5077 ----- ------------ --------------- ----- ------------ --------------- 5078 21 -1.314382 1 Xe pz 18 1.204021 1 Xe pz 5079 15 0.487614 1 Xe pz 12 0.208973 1 Xe pz 5080 19 0.196850 1 Xe px 16 -0.180321 1 Xe px 5081 5082 Vector 32 Occ=0.000000D+00 E= 3.968985D-01 5083 MO Center= -2.5D-14, -6.8D-15, -2.1D-15, r^2= 1.9D+00 5084 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5085 ----- ------------ --------------- ----- ------------ --------------- 5086 36 1.743432 1 Xe dxz 30 0.597049 1 Xe dxz 5087 38 0.414416 1 Xe dyz 35 -0.304753 1 Xe dxy 5088 24 -0.212794 1 Xe dxz 5089 5090 Vector 33 Occ=0.000000D+00 E= 3.968985D-01 5091 MO Center= -3.8D-15, -2.1D-15, -1.9D-15, r^2= 1.9D+00 5092 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5093 ----- ------------ --------------- ----- ------------ --------------- 5094 35 1.587791 1 Xe dxy 38 0.882320 1 Xe dyz 5095 29 0.543749 1 Xe dxy 32 0.302156 1 Xe dyz 5096 23 -0.193797 1 Xe dxy 5097 5098 Vector 34 Occ=0.000000D+00 E= 3.968985D-01 5099 MO Center= -6.1D-15, 4.6D-15, 4.8D-15, r^2= 1.9D+00 5100 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5101 ----- ------------ --------------- ----- ------------ --------------- 5102 38 1.534255 1 Xe dyz 35 -0.830792 1 Xe dxy 5103 32 0.525415 1 Xe dyz 36 -0.509917 1 Xe dxz 5104 29 -0.284510 1 Xe dxy 26 -0.187263 1 Xe dyz 5105 30 -0.174624 1 Xe dxz 5106 5107 Vector 35 Occ=0.000000D+00 E= 3.968985D-01 5108 MO Center= 7.9D-16, -1.1D-15, 7.8D-18, r^2= 1.9D+00 5109 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5110 ----- ------------ --------------- ----- ------------ --------------- 5111 37 -0.913225 1 Xe dyy 34 0.904449 1 Xe dxx 5112 31 -0.312740 1 Xe dyy 28 0.309734 1 Xe dxx 5113 5114 Vector 36 Occ=0.000000D+00 E= 3.968985D-01 5115 MO Center= -1.8D-15, -1.5D-15, 3.6D-16, r^2= 1.9D+00 5116 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5117 ----- ------------ --------------- ----- ------------ --------------- 5118 39 1.049434 1 Xe dzz 34 -0.532317 1 Xe dxx 5119 37 -0.517117 1 Xe dyy 33 0.359385 1 Xe dzz 5120 28 -0.182295 1 Xe dxx 31 -0.177090 1 Xe dyy 5121 5122 Vector 37 Occ=0.000000D+00 E= 1.259188D+00 5123 MO Center= -1.7D-16, -4.5D-16, -1.2D-15, r^2= 2.7D+00 5124 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5125 ----- ------------ --------------- ----- ------------ --------------- 5126 6 5.772492 1 Xe s 34 -2.743072 1 Xe dxx 5127 37 -2.743072 1 Xe dyy 39 -2.743072 1 Xe dzz 5128 28 1.549207 1 Xe dxx 31 1.549207 1 Xe dyy 5129 33 1.549207 1 Xe dzz 5 -1.417413 1 Xe s 5130 4 1.340376 1 Xe s 2 -0.152208 1 Xe s 5131 5132 5133 Task times cpu: 1.4s wall: 1.4s 5134 5135 5136 NWChem Input Module 5137 ------------------- 5138 5139 5140 5141 NWChem DFT Module 5142 ----------------- 5143 5144 5145 5146 5147 Summary of "ao basis" -> "ao basis" (cartesian) 5148 ------------------------------------------------------------------------------ 5149 Tag Description Shells Functions and Types 5150 ---------------- ------------------------------ ------ --------------------- 5151 Xe user specified 14 39 6s5p3d 5152 5153 5154 int_init: cando_txs set to always be F 5155 Caching 1-el integrals 5156 5157 General Information 5158 ------------------- 5159 SCF calculation type: DFT 5160 Wavefunction type: closed shell. 5161 No. of atoms : 1 5162 No. of electrons : 54 5163 Alpha electrons : 27 5164 Beta electrons : 27 5165 Charge : 0 5166 Spin multiplicity: 1 5167 Use of symmetry is: off; symmetry adaption is: off 5168 Maximum number of iterations: 30 5169 This is a Direct SCF calculation. 5170 AO basis - number of functions: 39 5171 number of shells: 14 5172 Convergence on energy requested: 1.00D-06 5173 Convergence on density requested: 1.00D-05 5174 Convergence on gradient requested: 5.00D-04 5175 5176 XC Information 5177 -------------- 5178 Slater Exchange Functional 1.000 local 5179 VWN V Correlation Functional 1.000 local 5180 5181 Range-Separation Parameters 5182 --------------------------- 5183 Alpha : 0.50 5184 Beta : 0.50 5185 Gamma : 0.30 5186 Short-Range HF : F 5187 5188 Grid Information 5189 ---------------- 5190 Grid used for XC integration: medium 5191 Radial quadrature: Mura-Knowles 5192 Angular quadrature: Lebedev. 5193 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 5194 --- ---------- --------- --------- --------- 5195 Xe 1.40 123 6.0 590 5196 Grid pruning is: on 5197 Number of quadrature shells: 123 5198 Spatial weights used: Erf1 5199 5200 Convergence Information 5201 ----------------------- 5202 Convergence aids based upon iterative change in 5203 total energy or number of iterations. 5204 Levelshifting, if invoked, occurs when the 5205 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 5206 DIIS, if invoked, will attempt to extrapolate 5207 using up to (NFOCK): 10 stored Fock matrices. 5208 5209 Damping( 0%) Levelshifting(0.5) DIIS 5210 --------------- ------------------- --------------- 5211 dE on: start ASAP start 5212 dE off: 2 iters 30 iters 30 iters 5213 5214 5215 Screening Tolerance Information 5216 ------------------------------- 5217 Density screening/tol_rho: 1.00D-10 5218 AO Gaussian exp screening on grid/accAOfunc: 14 5219 CD Gaussian exp screening on grid/accCDfunc: 20 5220 XC Gaussian exp screening on grid/accXCfunc: 20 5221 Schwarz screening/accCoul: 1.00D-08 5222 5223 ================================== 5224 === Current Density Functional === 5225 ================================== 5226 5227 1.00000000 Hartree-Fock Exchange 5228 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) 5229 5230 Range-Separation Parameters 5231 --------------------------- 5232 Alpha : 0.50 5233 Beta : 0.50 5234 Gamma : 0.30 5235 Short-Range HF : F 5236 5237 Superposition of Atomic Density Guess 5238 ------------------------------------- 5239 5240 Sum of atomic energies: -7231.25406038 5241 5242 Non-variational initial energy 5243 ------------------------------ 5244 5245 Total energy = -7231.254059 5246 1-e energy = -9930.471514 5247 2-e energy = 2699.217456 5248 HOMO = -0.458186 5249 LUMO = 0.296206 5250 5251 Time after variat. SCF: 13.1 5252 Time prior to 1st pass: 13.1 5253 5254 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 5255 Record size in doubles = 12289 No. of grid_pts per rec = 3070 5256 Max. records in memory = 8 Max. recs in file = 253312716 5257 5258 5259 Memory utilization after 1st SCF pass: 5260 Heap Space remaining (MW): 13.01 13008256 5261 Stack Space remaining (MW): 13.11 13106904 5262 5263 convergence iter energy DeltaE RMS-Dens Diis-err time 5264 ---------------- ----- ----------------- --------- --------- --------- ------ 5265 d= 0,ls=0.0,diis 1 -7227.1992564000 -7.23D+03 7.63D-03 3.51D+00 13.3 5266 d= 0,ls=0.0,diis 2 -7227.2020642706 -2.81D-03 8.40D-04 3.15D-04 13.5 5267 d= 0,ls=0.0,diis 3 -7227.2020722640 -7.99D-06 9.23D-05 3.18D-06 13.8 5268 d= 0,ls=0.0,diis 4 -7227.2020726181 -3.54D-07 2.21D-05 2.14D-07 14.0 5269 d= 0,ls=0.0,diis 5 -7227.2020726369 -1.88D-08 2.73D-06 1.45D-09 14.3 5270 5271 5272 Total DFT energy = -7227.202072636923 5273 One electron energy = -9930.192512839658 5274 Coulomb energy = 2877.752227684530 5275 Exchange-Corr. energy = -174.761787481795 5276 Nuclear repulsion energy = 0.000000000000 5277 5278 Numeric. integr. density = 54.000000037474 5279 5280 Total iterative time = 1.2s 5281 5282 5283 5284 DFT Final Molecular Orbital Analysis 5285 ------------------------------------ 5286 5287 Vector 17 Occ=2.000000D+00 E=-5.604141D+00 5288 MO Center= -7.0D-09, 1.2D-13, 1.6D-15, r^2= 1.9D-01 5289 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5290 ----- ------------ --------------- ----- ------------ --------------- 5291 14 1.188447 1 Xe py 11 0.730767 1 Xe py 5292 8 -0.214359 1 Xe py 5293 5294 Vector 18 Occ=2.000000D+00 E=-5.604141D+00 5295 MO Center= 1.3D-08, 5.6D-15, -1.7D-13, r^2= 1.9D-01 5296 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5297 ----- ------------ --------------- ----- ------------ --------------- 5298 13 1.188659 1 Xe px 10 0.730898 1 Xe px 5299 7 -0.214397 1 Xe px 5300 5301 Vector 19 Occ=2.000000D+00 E=-2.593554D+00 5302 MO Center= 1.1D-14, 1.2D-14, -4.9D-14, r^2= 2.5D-01 5303 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5304 ----- ------------ --------------- ----- ------------ --------------- 5305 31 0.932364 1 Xe dyy 33 -0.933596 1 Xe dzz 5306 25 -0.372740 1 Xe dyy 27 0.373233 1 Xe dzz 5307 5308 Vector 20 Occ=2.000000D+00 E=-2.593554D+00 5309 MO Center= 3.5D-18, 2.2D-14, 1.1D-13, r^2= 2.5D-01 5310 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5311 ----- ------------ --------------- ----- ------------ --------------- 5312 32 1.865962 1 Xe dyz 26 -0.745973 1 Xe dyz 5313 5314 Vector 21 Occ=2.000000D+00 E=-2.593554D+00 5315 MO Center= 6.4D-09, -7.8D-15, -6.5D-15, r^2= 2.5D-01 5316 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5317 ----- ------------ --------------- ----- ------------ --------------- 5318 30 1.866077 1 Xe dxz 24 -0.746019 1 Xe dxz 5319 5320 Vector 22 Occ=2.000000D+00 E=-2.593554D+00 5321 MO Center= 6.4D-09, 7.0D-14, -1.2D-13, r^2= 2.5D-01 5322 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5323 ----- ------------ --------------- ----- ------------ --------------- 5324 29 1.866077 1 Xe dxy 23 -0.746019 1 Xe dxy 5325 5326 Vector 23 Occ=2.000000D+00 E=-2.593554D+00 5327 MO Center= 8.5D-09, -4.5D-14, 4.6D-14, r^2= 2.5D-01 5328 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5329 ----- ------------ --------------- ----- ------------ --------------- 5330 28 1.077381 1 Xe dxx 31 -0.539757 1 Xe dyy 5331 33 -0.537624 1 Xe dzz 22 -0.430715 1 Xe dxx 5332 25 0.215784 1 Xe dyy 27 0.214931 1 Xe dzz 5333 5334 Vector 24 Occ=2.000000D+00 E=-8.731017D-01 5335 MO Center= 8.2D-08, -3.7D-13, -5.1D-14, r^2= 1.2D+00 5336 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5337 ----- ------------ --------------- ----- ------------ --------------- 5338 5 0.676399 1 Xe s 4 0.561013 1 Xe s 5339 6 -0.518099 1 Xe s 3 -0.278298 1 Xe s 5340 5341 Vector 25 Occ=2.000000D+00 E=-4.291524D-01 5342 MO Center= -2.7D-07, 2.0D-13, -1.4D-13, r^2= 1.8D+00 5343 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5344 ----- ------------ --------------- ----- ------------ --------------- 5345 16 0.933486 1 Xe px 13 0.557772 1 Xe px 5346 10 0.251802 1 Xe px 19 0.246559 1 Xe px 5347 5348 Vector 26 Occ=2.000000D+00 E=-4.291524D-01 5349 MO Center= -2.8D-08, -5.5D-14, 3.2D-13, r^2= 1.8D+00 5350 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5351 ----- ------------ --------------- ----- ------------ --------------- 5352 18 0.933416 1 Xe pz 15 0.557730 1 Xe pz 5353 12 0.251783 1 Xe pz 21 0.246541 1 Xe pz 5354 5355 Vector 27 Occ=2.000000D+00 E=-4.291524D-01 5356 MO Center= -2.8D-08, -6.3D-14, 1.8D-14, r^2= 1.8D+00 5357 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5358 ----- ------------ --------------- ----- ------------ --------------- 5359 17 0.933416 1 Xe py 14 0.557730 1 Xe py 5360 11 0.251783 1 Xe py 20 0.246541 1 Xe py 5361 5362 Vector 28 Occ=0.000000D+00 E= 2.823288D-01 5363 MO Center= 1.4D-05, -7.6D-11, -8.7D-12, r^2= 4.2D+00 5364 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5365 ----- ------------ --------------- ----- ------------ --------------- 5366 6 5.106254 1 Xe s 5 1.715541 1 Xe s 5367 34 -1.308428 1 Xe dxx 37 -1.308428 1 Xe dyy 5368 39 -1.308428 1 Xe dzz 4 0.782879 1 Xe s 5369 28 0.705125 1 Xe dxx 31 0.705125 1 Xe dyy 5370 33 0.705125 1 Xe dzz 3 -0.391710 1 Xe s 5371 5372 Vector 29 Occ=0.000000D+00 E= 3.202308D-01 5373 MO Center= -1.4D-05, -1.6D-10, -5.4D-11, r^2= 5.0D+00 5374 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5375 ----- ------------ --------------- ----- ------------ --------------- 5376 19 -1.337486 1 Xe px 16 1.223280 1 Xe px 5377 13 0.494880 1 Xe px 10 0.211751 1 Xe px 5378 5379 Vector 30 Occ=0.000000D+00 E= 3.202308D-01 5380 MO Center= -1.0D-08, -4.0D-14, 6.3D-11, r^2= 5.0D+00 5381 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5382 ----- ------------ --------------- ----- ------------ --------------- 5383 21 -1.337486 1 Xe pz 18 1.223280 1 Xe pz 5384 15 0.494880 1 Xe pz 12 0.211751 1 Xe pz 5385 5386 Vector 31 Occ=0.000000D+00 E= 3.202308D-01 5387 MO Center= -1.0D-08, 2.4D-10, 4.4D-14, r^2= 5.0D+00 5388 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5389 ----- ------------ --------------- ----- ------------ --------------- 5390 20 -1.337486 1 Xe py 17 1.223280 1 Xe py 5391 14 0.494880 1 Xe py 11 0.211751 1 Xe py 5392 5393 Vector 32 Occ=0.000000D+00 E= 4.525937D-01 5394 MO Center= 2.7D-18, 1.2D-13, -3.3D-13, r^2= 1.9D+00 5395 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5396 ----- ------------ --------------- ----- ------------ --------------- 5397 38 1.817746 1 Xe dyz 32 0.621910 1 Xe dyz 5398 26 -0.221270 1 Xe dyz 5399 5400 Vector 33 Occ=0.000000D+00 E= 4.525937D-01 5401 MO Center= 1.0D-13, -2.4D-12, 3.1D-12, r^2= 1.9D+00 5402 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5403 ----- ------------ --------------- ----- ------------ --------------- 5404 37 0.908124 1 Xe dyy 39 -0.909620 1 Xe dzz 5405 31 0.310699 1 Xe dyy 33 -0.311211 1 Xe dzz 5406 5407 Vector 34 Occ=0.000000D+00 E= 4.525937D-01 5408 MO Center= 3.8D-08, -4.6D-14, -4.2D-12, r^2= 1.9D+00 5409 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5410 ----- ------------ --------------- ----- ------------ --------------- 5411 36 1.817722 1 Xe dxz 30 0.621902 1 Xe dxz 5412 24 -0.221267 1 Xe dxz 5413 5414 Vector 35 Occ=0.000000D+00 E= 4.525937D-01 5415 MO Center= 3.8D-08, -7.9D-13, 2.7D-13, r^2= 1.9D+00 5416 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5417 ----- ------------ --------------- ----- ------------ --------------- 5418 35 1.817722 1 Xe dxy 29 0.621902 1 Xe dxy 5419 23 -0.221267 1 Xe dxy 5420 5421 Vector 36 Occ=0.000000D+00 E= 4.525937D-01 5422 MO Center= 5.1D-08, 3.5D-12, 1.1D-12, r^2= 1.9D+00 5423 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5424 ----- ------------ --------------- ----- ------------ --------------- 5425 34 1.049475 1 Xe dxx 37 -0.526033 1 Xe dyy 5426 39 -0.523442 1 Xe dzz 28 0.359060 1 Xe dxx 5427 31 -0.179973 1 Xe dyy 33 -0.179087 1 Xe dzz 5428 5429 Vector 37 Occ=0.000000D+00 E= 1.335586D+00 5430 MO Center= -7.0D-08, 4.3D-13, 4.2D-14, r^2= 2.7D+00 5431 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5432 ----- ------------ --------------- ----- ------------ --------------- 5433 6 5.731074 1 Xe s 34 -2.743366 1 Xe dxx 5434 37 -2.743366 1 Xe dyy 39 -2.743366 1 Xe dzz 5435 28 1.603546 1 Xe dxx 31 1.603546 1 Xe dyy 5436 33 1.603546 1 Xe dzz 5 -1.491410 1 Xe s 5437 4 1.444553 1 Xe s 2 -0.150145 1 Xe s 5438 5439 5440 Task times cpu: 1.4s wall: 1.4s 5441 5442 5443 NWChem Input Module 5444 ------------------- 5445 5446 5447 5448 NWChem DFT Module 5449 ----------------- 5450 5451 5452 5453 5454 Summary of "ao basis" -> "ao basis" (cartesian) 5455 ------------------------------------------------------------------------------ 5456 Tag Description Shells Functions and Types 5457 ---------------- ------------------------------ ------ --------------------- 5458 Xe user specified 14 39 6s5p3d 5459 5460 5461 Caching 1-el integrals 5462 5463 General Information 5464 ------------------- 5465 SCF calculation type: DFT 5466 Wavefunction type: closed shell. 5467 No. of atoms : 1 5468 No. of electrons : 54 5469 Alpha electrons : 27 5470 Beta electrons : 27 5471 Charge : 0 5472 Spin multiplicity: 1 5473 Use of symmetry is: off; symmetry adaption is: off 5474 Maximum number of iterations: 30 5475 AO basis - number of functions: 39 5476 number of shells: 14 5477 Convergence on energy requested: 1.00D-06 5478 Convergence on density requested: 1.00D-05 5479 Convergence on gradient requested: 5.00D-04 5480 5481 XC Information 5482 -------------- 5483 Slater Exchange Functional 1.000 local 5484 VWN V Correlation Functional 1.000 local 5485 5486 Grid Information 5487 ---------------- 5488 Grid used for XC integration: medium 5489 Radial quadrature: Mura-Knowles 5490 Angular quadrature: Lebedev. 5491 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 5492 --- ---------- --------- --------- --------- 5493 Xe 1.40 123 6.0 590 5494 Grid pruning is: on 5495 Number of quadrature shells: 123 5496 Spatial weights used: Erf1 5497 5498 Convergence Information 5499 ----------------------- 5500 Convergence aids based upon iterative change in 5501 total energy or number of iterations. 5502 Levelshifting, if invoked, occurs when the 5503 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 5504 DIIS, if invoked, will attempt to extrapolate 5505 using up to (NFOCK): 10 stored Fock matrices. 5506 5507 Damping( 0%) Levelshifting(0.5) DIIS 5508 --------------- ------------------- --------------- 5509 dE on: start ASAP start 5510 dE off: 2 iters 30 iters 30 iters 5511 5512 5513 Screening Tolerance Information 5514 ------------------------------- 5515 Density screening/tol_rho: 1.00D-10 5516 AO Gaussian exp screening on grid/accAOfunc: 14 5517 CD Gaussian exp screening on grid/accCDfunc: 20 5518 XC Gaussian exp screening on grid/accXCfunc: 20 5519 Schwarz screening/accCoul: 1.00D-08 5520 5521 ================================== 5522 === Current Density Functional === 5523 ================================== 5524 5525 1.00000000 FT97 B Exchange (M Filatov, W Thiel, Mol.Phys. 91, 847 (1997) doi:10.1080/002689797170950) 5526 5527 Superposition of Atomic Density Guess 5528 ------------------------------------- 5529 5530 Sum of atomic energies: -7231.25406038 5531 5532 Non-variational initial energy 5533 ------------------------------ 5534 5535 Total energy = -7231.254059 5536 1-e energy = -9930.471514 5537 2-e energy = 2699.217456 5538 HOMO = -0.458186 5539 LUMO = 0.296206 5540 5541 Time after variat. SCF: 14.7 5542 Time prior to 1st pass: 14.7 5543 5544 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 5545 Record size in doubles = 12289 No. of grid_pts per rec = 3070 5546 Max. records in memory = 8 Max. recs in file = 253312716 5547 5548 5549 Memory utilization after 1st SCF pass: 5550 Heap Space remaining (MW): 13.00 13002926 5551 Stack Space remaining (MW): 13.11 13106904 5552 5553 convergence iter energy DeltaE RMS-Dens Diis-err time 5554 ---------------- ----- ----------------- --------- --------- --------- ------ 5555 d= 0,ls=0.0,diis 1 -7231.2863449852 -7.23D+03 1.33D-02 2.17D+00 15.0 5556 d= 0,ls=0.0,diis 2 -7231.2915810083 -5.24D-03 1.09D-03 1.07D-03 15.3 5557 d= 0,ls=0.0,diis 3 -7231.2915956557 -1.46D-05 3.47D-04 2.10D-05 15.6 5558 d= 0,ls=0.0,diis 4 -7231.2915970576 -1.40D-06 1.31D-04 4.98D-06 15.9 5559 d= 0,ls=0.0,diis 5 -7231.2915978428 -7.85D-07 8.64D-06 1.85D-08 16.2 5560 5561 5562 Total DFT energy = -7231.291597842815 5563 One electron energy = -9930.146314973845 5564 Coulomb energy = 2877.703860456081 5565 Exchange-Corr. energy = -178.849143325050 5566 Nuclear repulsion energy = 0.000000000000 5567 5568 Numeric. integr. density = 54.000000039954 5569 5570 Total iterative time = 1.5s 5571 5572 5573 5574 DFT Final Molecular Orbital Analysis 5575 ------------------------------------ 5576 5577 Vector 17 Occ=2.000000D+00 E=-5.038348D+00 5578 MO Center= 3.4D-16, -5.0D-16, 3.2D-17, r^2= 1.9D-01 5579 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5580 ----- ------------ --------------- ----- ------------ --------------- 5581 14 0.939914 1 Xe py 15 -0.726643 1 Xe pz 5582 11 0.578991 1 Xe py 12 -0.447615 1 Xe pz 5583 8 -0.169883 1 Xe py 5584 5585 Vector 18 Occ=2.000000D+00 E=-5.038348D+00 5586 MO Center= -2.5D-16, -2.6D-16, -1.9D-16, r^2= 1.9D-01 5587 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5588 ----- ------------ --------------- ----- ------------ --------------- 5589 13 1.187246 1 Xe px 10 0.731348 1 Xe px 5590 7 -0.214587 1 Xe px 5591 5592 Vector 19 Occ=2.000000D+00 E=-2.244692D+00 5593 MO Center= -1.4D-16, 1.7D-16, -6.0D-17, r^2= 2.5D-01 5594 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5595 ----- ------------ --------------- ----- ------------ --------------- 5596 29 1.826271 1 Xe dxy 23 -0.732817 1 Xe dxy 5597 28 0.202374 1 Xe dxx 5598 5599 Vector 20 Occ=2.000000D+00 E=-2.244692D+00 5600 MO Center= -3.7D-16, -9.5D-17, -1.6D-16, r^2= 2.5D-01 5601 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5602 ----- ------------ --------------- ----- ------------ --------------- 5603 32 1.282568 1 Xe dyz 33 0.763036 1 Xe dzz 5604 26 -0.514649 1 Xe dyz 28 -0.517044 1 Xe dxx 5605 27 -0.306179 1 Xe dzz 31 -0.245992 1 Xe dyy 5606 22 0.207471 1 Xe dxx 5607 5608 Vector 21 Occ=2.000000D+00 E=-2.244692D+00 5609 MO Center= -2.5D-16, 7.5D-17, 1.2D-17, r^2= 2.5D-01 5610 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5611 ----- ------------ --------------- ----- ------------ --------------- 5612 32 1.321459 1 Xe dyz 33 -0.728538 1 Xe dzz 5613 26 -0.530254 1 Xe dyz 28 0.398946 1 Xe dxx 5614 31 0.329593 1 Xe dyy 30 0.306616 1 Xe dxz 5615 27 0.292336 1 Xe dzz 29 -0.209331 1 Xe dxy 5616 22 -0.160082 1 Xe dxx 5617 5618 Vector 22 Occ=2.000000D+00 E=-2.244692D+00 5619 MO Center= 9.9D-17, 9.1D-18, 4.1D-16, r^2= 2.5D-01 5620 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5621 ----- ------------ --------------- ----- ------------ --------------- 5622 30 1.610917 1 Xe dxz 24 -0.646403 1 Xe dxz 5623 31 -0.522292 1 Xe dyy 28 0.363855 1 Xe dxx 5624 25 0.209577 1 Xe dyy 32 -0.159688 1 Xe dyz 5625 33 0.158437 1 Xe dzz 5626 5627 Vector 23 Occ=2.000000D+00 E=-2.244692D+00 5628 MO Center= 2.8D-16, -1.1D-16, -1.8D-16, r^2= 2.5D-01 5629 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5630 ----- ------------ --------------- ----- ------------ --------------- 5631 30 0.882415 1 Xe dxz 31 0.843179 1 Xe dyy 5632 28 -0.748707 1 Xe dxx 24 -0.354081 1 Xe dxz 5633 25 -0.338337 1 Xe dyy 22 0.300429 1 Xe dxx 5634 29 0.297716 1 Xe dxy 32 -0.230290 1 Xe dyz 5635 5636 Vector 24 Occ=2.000000D+00 E=-6.228171D-01 5637 MO Center= -8.6D-16, -2.6D-16, 1.0D-15, r^2= 1.2D+00 5638 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5639 ----- ------------ --------------- ----- ------------ --------------- 5640 5 0.692259 1 Xe s 4 0.622402 1 Xe s 5641 6 -0.443200 1 Xe s 3 -0.285826 1 Xe s 5642 5643 Vector 25 Occ=2.000000D+00 E=-2.645155D-01 5644 MO Center= 5.5D-15, 3.0D-15, -4.7D-15, r^2= 1.8D+00 5645 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5646 ----- ------------ --------------- ----- ------------ --------------- 5647 16 0.792940 1 Xe px 13 0.474983 1 Xe px 5648 17 -0.408729 1 Xe py 18 -0.248681 1 Xe pz 5649 14 -0.244835 1 Xe py 19 0.218004 1 Xe px 5650 10 0.214998 1 Xe px 5651 5652 Vector 26 Occ=2.000000D+00 E=-2.645155D-01 5653 MO Center= 2.9D-15, -1.9D-14, -1.2D-15, r^2= 1.8D+00 5654 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5655 ----- ------------ --------------- ----- ------------ --------------- 5656 17 0.826648 1 Xe py 14 0.495175 1 Xe py 5657 16 0.416342 1 Xe px 13 0.249395 1 Xe px 5658 20 0.227271 1 Xe py 11 0.224137 1 Xe py 5659 5660 Vector 27 Occ=2.000000D+00 E=-2.645155D-01 5661 MO Center= 5.5D-15, -6.9D-15, -3.4D-14, r^2= 1.8D+00 5662 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5663 ----- ------------ --------------- ----- ------------ --------------- 5664 18 0.891541 1 Xe pz 15 0.534047 1 Xe pz 5665 21 0.245112 1 Xe pz 12 0.241732 1 Xe pz 5666 16 0.235712 1 Xe px 5667 5668 Vector 28 Occ=0.000000D+00 E= 1.800650D-01 5669 MO Center= 5.7D-14, -2.0D-14, 3.7D-13, r^2= 4.2D+00 5670 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5671 ----- ------------ --------------- ----- ------------ --------------- 5672 6 4.940586 1 Xe s 5 1.742813 1 Xe s 5673 34 -1.226126 1 Xe dxx 37 -1.226126 1 Xe dyy 5674 39 -1.226126 1 Xe dzz 4 0.741909 1 Xe s 5675 28 0.663301 1 Xe dxx 31 0.663301 1 Xe dyy 5676 33 0.663301 1 Xe dzz 3 -0.389282 1 Xe s 5677 5678 Vector 29 Occ=0.000000D+00 E= 2.141941D-01 5679 MO Center= -1.2D-15, -1.4D-14, -1.3D-15, r^2= 5.0D+00 5680 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5681 ----- ------------ --------------- ----- ------------ --------------- 5682 20 -1.322136 1 Xe py 17 1.216146 1 Xe py 5683 14 0.493412 1 Xe py 11 0.211765 1 Xe py 5684 19 -0.178172 1 Xe px 16 0.163889 1 Xe px 5685 5686 Vector 30 Occ=0.000000D+00 E= 2.141941D-01 5687 MO Center= -1.6D-13, 3.8D-14, -5.2D-14, r^2= 5.0D+00 5688 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5689 ----- ------------ --------------- ----- ------------ --------------- 5690 19 -1.244753 1 Xe px 16 1.144967 1 Xe px 5691 13 0.464533 1 Xe px 21 -0.445733 1 Xe pz 5692 18 0.410001 1 Xe pz 10 0.199371 1 Xe px 5693 20 0.191686 1 Xe py 17 -0.176320 1 Xe py 5694 15 0.166345 1 Xe pz 5695 5696 Vector 31 Occ=0.000000D+00 E= 2.141941D-01 5697 MO Center= 1.0D-13, 6.4D-15, -2.6D-13, r^2= 5.0D+00 5698 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5699 ----- ------------ --------------- ----- ------------ --------------- 5700 21 -1.257422 1 Xe pz 18 1.156620 1 Xe pz 5701 15 0.469261 1 Xe pz 19 0.451305 1 Xe px 5702 16 -0.415126 1 Xe px 12 0.201400 1 Xe pz 5703 13 -0.168424 1 Xe px 5704 5705 Vector 32 Occ=0.000000D+00 E= 3.068811D-01 5706 MO Center= 4.4D-15, 9.1D-15, -6.3D-15, r^2= 1.9D+00 5707 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5708 ----- ------------ --------------- ----- ------------ --------------- 5709 35 1.560374 1 Xe dxy 38 -0.568942 1 Xe dyz 5710 29 0.534415 1 Xe dxy 37 0.417034 1 Xe dyy 5711 39 -0.285727 1 Xe dzz 32 -0.194858 1 Xe dyz 5712 23 -0.190787 1 Xe dxy 5713 5714 Vector 33 Occ=0.000000D+00 E= 3.068811D-01 5715 MO Center= -2.3D-15, 6.0D-15, 4.8D-17, r^2= 1.9D+00 5716 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5717 ----- ------------ --------------- ----- ------------ --------------- 5718 38 1.601509 1 Xe dyz 36 -0.612757 1 Xe dxz 5719 32 0.548503 1 Xe dyz 35 0.517877 1 Xe dxy 5720 30 -0.209864 1 Xe dxz 26 -0.195817 1 Xe dyz 5721 29 0.177369 1 Xe dxy 39 -0.170790 1 Xe dzz 5722 5723 Vector 34 Occ=0.000000D+00 E= 3.068811D-01 5724 MO Center= -2.3D-16, -8.3D-16, -5.7D-15, r^2= 1.9D+00 5725 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5726 ----- ------------ --------------- ----- ------------ --------------- 5727 34 1.004647 1 Xe dxx 39 -0.711409 1 Xe dzz 5728 28 0.344083 1 Xe dxx 38 -0.308761 1 Xe dyz 5729 37 -0.293238 1 Xe dyy 33 -0.243651 1 Xe dzz 5730 5731 Vector 35 Occ=0.000000D+00 E= 3.068811D-01 5732 MO Center= -1.7D-14, -2.5D-15, -1.3D-14, r^2= 1.9D+00 5733 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5734 ----- ------------ --------------- ----- ------------ --------------- 5735 37 0.906123 1 Xe dyy 35 -0.769314 1 Xe dxy 5736 39 -0.670743 1 Xe dzz 31 0.310339 1 Xe dyy 5737 29 -0.263483 1 Xe dxy 36 -0.244079 1 Xe dxz 5738 34 -0.235380 1 Xe dxx 33 -0.229724 1 Xe dzz 5739 5740 Vector 36 Occ=0.000000D+00 E= 3.068811D-01 5741 MO Center= 2.8D-15, 2.0D-15, 1.4D-14, r^2= 1.9D+00 5742 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5743 ----- ------------ --------------- ----- ------------ --------------- 5744 36 1.692711 1 Xe dxz 30 0.579739 1 Xe dxz 5745 38 0.565928 1 Xe dyz 24 -0.206968 1 Xe dxz 5746 32 0.193826 1 Xe dyz 39 -0.185956 1 Xe dzz 5747 5748 Vector 37 Occ=0.000000D+00 E= 1.156171D+00 5749 MO Center= -9.3D-17, -7.8D-17, -1.0D-15, r^2= 2.8D+00 5750 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5751 ----- ------------ --------------- ----- ------------ --------------- 5752 6 5.830568 1 Xe s 34 -2.748192 1 Xe dxx 5753 37 -2.748192 1 Xe dyy 39 -2.748192 1 Xe dzz 5754 28 1.507359 1 Xe dxx 31 1.507359 1 Xe dyy 5755 33 1.507359 1 Xe dzz 5 -1.349925 1 Xe s 5756 4 1.256209 1 Xe s 2 -0.153981 1 Xe s 5757 5758 5759 Task times cpu: 1.9s wall: 1.9s 5760 5761 5762 NWChem Input Module 5763 ------------------- 5764 5765 5766 5767 NWChem DFT Module 5768 ----------------- 5769 5770 5771 5772 5773 Summary of "ao basis" -> "ao basis" (cartesian) 5774 ------------------------------------------------------------------------------ 5775 Tag Description Shells Functions and Types 5776 ---------------- ------------------------------ ------ --------------------- 5777 Xe user specified 14 39 6s5p3d 5778 5779 5780 Caching 1-el integrals 5781 5782 General Information 5783 ------------------- 5784 SCF calculation type: DFT 5785 Wavefunction type: closed shell. 5786 No. of atoms : 1 5787 No. of electrons : 54 5788 Alpha electrons : 27 5789 Beta electrons : 27 5790 Charge : 0 5791 Spin multiplicity: 1 5792 Use of symmetry is: off; symmetry adaption is: off 5793 Maximum number of iterations: 30 5794 AO basis - number of functions: 39 5795 number of shells: 14 5796 Convergence on energy requested: 1.00D-06 5797 Convergence on density requested: 1.00D-05 5798 Convergence on gradient requested: 5.00D-04 5799 5800 XC Information 5801 -------------- 5802 Slater Exchange Functional 1.000 local 5803 VWN V Correlation Functional 1.000 local 5804 5805 Grid Information 5806 ---------------- 5807 Grid used for XC integration: medium 5808 Radial quadrature: Mura-Knowles 5809 Angular quadrature: Lebedev. 5810 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 5811 --- ---------- --------- --------- --------- 5812 Xe 1.40 123 6.0 590 5813 Grid pruning is: on 5814 Number of quadrature shells: 123 5815 Spatial weights used: Erf1 5816 5817 Convergence Information 5818 ----------------------- 5819 Convergence aids based upon iterative change in 5820 total energy or number of iterations. 5821 Levelshifting, if invoked, occurs when the 5822 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 5823 DIIS, if invoked, will attempt to extrapolate 5824 using up to (NFOCK): 10 stored Fock matrices. 5825 5826 Damping( 0%) Levelshifting(0.5) DIIS 5827 --------------- ------------------- --------------- 5828 dE on: start ASAP start 5829 dE off: 2 iters 30 iters 30 iters 5830 5831 5832 Screening Tolerance Information 5833 ------------------------------- 5834 Density screening/tol_rho: 1.00D-10 5835 AO Gaussian exp screening on grid/accAOfunc: 14 5836 CD Gaussian exp screening on grid/accCDfunc: 20 5837 XC Gaussian exp screening on grid/accXCfunc: 20 5838 Schwarz screening/accCoul: 1.00D-08 5839 5840 ================================== 5841 === Current Density Functional === 5842 ================================== 5843 5844 1.00000000 GILL Exchange (PMW Gill, Mol.Phys. 89, 433 (1996) doi:10.1080/002689796173813) 5845 5846 Superposition of Atomic Density Guess 5847 ------------------------------------- 5848 5849 Sum of atomic energies: -7231.25406038 5850 5851 Non-variational initial energy 5852 ------------------------------ 5853 5854 Total energy = -7231.254059 5855 1-e energy = -9930.471514 5856 2-e energy = 2699.217456 5857 HOMO = -0.458186 5858 LUMO = 0.296206 5859 5860 Time after variat. SCF: 16.7 5861 Time prior to 1st pass: 16.7 5862 5863 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 5864 Record size in doubles = 12289 No. of grid_pts per rec = 3070 5865 Max. records in memory = 8 Max. recs in file = 253312716 5866 5867 5868 Memory utilization after 1st SCF pass: 5869 Heap Space remaining (MW): 13.00 13002926 5870 Stack Space remaining (MW): 13.11 13106904 5871 5872 convergence iter energy DeltaE RMS-Dens Diis-err time 5873 ---------------- ----- ----------------- --------- --------- --------- ------ 5874 d= 0,ls=0.0,diis 1 -7231.8734217307 -7.23D+03 1.45D-02 4.13D+00 17.0 5875 d= 0,ls=0.0,diis 2 -7231.8801143801 -6.69D-03 2.01D-03 1.44D-03 17.3 5876 d= 0,ls=0.0,diis 3 -7231.8802115803 -9.72D-05 1.02D-03 2.23D-04 17.6 5877 d= 0,ls=0.0,diis 4 -7231.8802476523 -3.61D-05 1.83D-04 1.25D-05 17.9 5878 d= 0,ls=0.0,diis 5 -7231.8802493775 -1.73D-06 6.26D-06 8.05D-09 18.2 5879 d= 0,ls=0.0,diis 6 -7231.8802493794 -1.91D-09 1.59D-07 7.07D-12 18.5 5880 5881 5882 Total DFT energy = -7231.880249379376 5883 One electron energy = -9930.652419056310 5884 Coulomb energy = 2878.217398801899 5885 Exchange-Corr. energy = -179.445229124964 5886 Nuclear repulsion energy = 0.000000000000 5887 5888 Numeric. integr. density = 54.000000038192 5889 5890 Total iterative time = 1.8s 5891 5892 5893 5894 DFT Final Molecular Orbital Analysis 5895 ------------------------------------ 5896 5897 Vector 17 Occ=2.000000D+00 E=-5.042032D+00 5898 MO Center= -3.0D-17, 1.8D-16, -2.5D-16, r^2= 1.9D-01 5899 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5900 ----- ------------ --------------- ----- ------------ --------------- 5901 14 0.912386 1 Xe py 13 0.760397 1 Xe px 5902 11 0.562101 1 Xe py 10 0.468463 1 Xe px 5903 8 -0.164930 1 Xe py 5904 5905 Vector 18 Occ=2.000000D+00 E=-5.042032D+00 5906 MO Center= 2.8D-16, -2.4D-16, 5.4D-16, r^2= 1.9D-01 5907 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5908 ----- ------------ --------------- ----- ------------ --------------- 5909 15 1.000051 1 Xe pz 12 0.616109 1 Xe pz 5910 13 -0.471702 1 Xe px 14 0.435352 1 Xe py 5911 10 -0.290605 1 Xe px 11 0.268211 1 Xe py 5912 9 -0.180777 1 Xe pz 5913 5914 Vector 19 Occ=2.000000D+00 E=-2.252704D+00 5915 MO Center= -4.2D-16, 7.0D-17, 5.7D-16, r^2= 2.5D-01 5916 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5917 ----- ------------ --------------- ----- ------------ --------------- 5918 30 1.507602 1 Xe dxz 24 -0.604587 1 Xe dxz 5919 33 -0.581047 1 Xe dzz 31 0.418145 1 Xe dyy 5920 29 0.348298 1 Xe dxy 27 0.233014 1 Xe dzz 5921 25 -0.167687 1 Xe dyy 28 0.162902 1 Xe dxx 5922 5923 Vector 20 Occ=2.000000D+00 E=-2.252704D+00 5924 MO Center= 5.8D-17, -1.8D-16, 1.7D-17, r^2= 2.5D-01 5925 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5926 ----- ------------ --------------- ----- ------------ --------------- 5927 29 1.734231 1 Xe dxy 23 -0.695471 1 Xe dxy 5928 32 -0.547599 1 Xe dyz 30 -0.363048 1 Xe dxz 5929 26 0.219601 1 Xe dyz 5930 5931 Vector 21 Occ=2.000000D+00 E=-2.252704D+00 5932 MO Center= -2.2D-16, 1.3D-16, -2.0D-16, r^2= 2.5D-01 5933 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5934 ----- ------------ --------------- ----- ------------ --------------- 5935 30 1.002654 1 Xe dxz 33 0.885494 1 Xe dzz 5936 31 -0.487391 1 Xe dyy 24 -0.402090 1 Xe dxz 5937 28 -0.398103 1 Xe dxx 27 -0.355106 1 Xe dzz 5938 32 0.253342 1 Xe dyz 29 0.227539 1 Xe dxy 5939 25 0.195456 1 Xe dyy 22 0.159650 1 Xe dxx 5940 5941 Vector 22 Occ=2.000000D+00 E=-2.252704D+00 5942 MO Center= 1.6D-16, 4.9D-16, 2.9D-16, r^2= 2.5D-01 5943 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5944 ----- ------------ --------------- ----- ------------ --------------- 5945 32 1.689982 1 Xe dyz 26 -0.677726 1 Xe dyz 5946 29 0.548536 1 Xe dxy 31 0.298312 1 Xe dyy 5947 30 -0.224706 1 Xe dxz 23 -0.219977 1 Xe dxy 5948 28 -0.191432 1 Xe dxx 5949 5950 Vector 23 Occ=2.000000D+00 E=-2.252704D+00 5951 MO Center= 1.7D-16, -3.2D-16, 1.3D-16, r^2= 2.5D-01 5952 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5953 ----- ------------ --------------- ----- ------------ --------------- 5954 28 0.965508 1 Xe dxx 31 -0.803600 1 Xe dyy 5955 32 0.502082 1 Xe dyz 22 -0.387193 1 Xe dxx 5956 25 0.322264 1 Xe dyy 26 -0.201347 1 Xe dyz 5957 33 -0.161908 1 Xe dzz 5958 5959 Vector 24 Occ=2.000000D+00 E=-6.286372D-01 5960 MO Center= -1.1D-15, -4.6D-15, 1.8D-15, r^2= 1.2D+00 5961 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5962 ----- ------------ --------------- ----- ------------ --------------- 5963 5 0.691601 1 Xe s 4 0.635706 1 Xe s 5964 6 -0.451519 1 Xe s 3 -0.287416 1 Xe s 5965 5966 Vector 25 Occ=2.000000D+00 E=-2.689975D-01 5967 MO Center= -2.5D-15, -3.6D-15, -3.0D-15, r^2= 1.8D+00 5968 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5969 ----- ------------ --------------- ----- ------------ --------------- 5970 18 0.907972 1 Xe pz 15 0.543068 1 Xe pz 5971 12 0.245826 1 Xe pz 21 0.242654 1 Xe pz 5972 17 0.205483 1 Xe py 5973 5974 Vector 26 Occ=2.000000D+00 E=-2.689975D-01 5975 MO Center= 2.3D-15, 5.9D-15, 4.0D-15, r^2= 1.8D+00 5976 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5977 ----- ------------ --------------- ----- ------------ --------------- 5978 17 0.826075 1 Xe py 14 0.494084 1 Xe py 5979 16 0.392896 1 Xe px 13 0.234995 1 Xe px 5980 11 0.223653 1 Xe py 20 0.220767 1 Xe py 5981 18 -0.175017 1 Xe pz 5982 5983 Vector 27 Occ=2.000000D+00 E=-2.689975D-01 5984 MO Center= -6.1D-15, -3.8D-15, 2.8D-15, r^2= 1.8D+00 5985 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5986 ----- ------------ --------------- ----- ------------ --------------- 5987 16 0.843961 1 Xe px 13 0.504782 1 Xe px 5988 17 -0.377855 1 Xe py 10 0.228495 1 Xe px 5989 14 -0.225999 1 Xe py 19 0.225547 1 Xe px 5990 5991 Vector 28 Occ=0.000000D+00 E= 1.749008D-01 5992 MO Center= 5.0D-14, -1.2D-14, -2.4D-14, r^2= 4.2D+00 5993 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5994 ----- ------------ --------------- ----- ------------ --------------- 5995 6 4.899516 1 Xe s 5 1.754444 1 Xe s 5996 34 -1.206214 1 Xe dxx 37 -1.206214 1 Xe dyy 5997 39 -1.206214 1 Xe dzz 4 0.724881 1 Xe s 5998 28 0.648653 1 Xe dxx 31 0.648653 1 Xe dyy 5999 33 0.648653 1 Xe dzz 3 -0.389472 1 Xe s 6000 6001 Vector 29 Occ=0.000000D+00 E= 2.173438D-01 6002 MO Center= -8.0D-15, -1.0D-14, 2.8D-14, r^2= 5.0D+00 6003 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6004 ----- ------------ --------------- ----- ------------ --------------- 6005 21 -1.196103 1 Xe pz 18 1.095781 1 Xe pz 6006 20 0.571279 1 Xe py 17 -0.523363 1 Xe py 6007 15 0.443991 1 Xe pz 14 -0.212058 1 Xe py 6008 12 0.190548 1 Xe pz 19 0.175175 1 Xe px 6009 16 -0.160482 1 Xe px 6010 6011 Vector 30 Occ=0.000000D+00 E= 2.173438D-01 6012 MO Center= -5.3D-14, 1.2D-14, 2.2D-15, r^2= 5.0D+00 6013 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6014 ----- ------------ --------------- ----- ------------ --------------- 6015 19 -1.291546 1 Xe px 16 1.183218 1 Xe px 6016 13 0.479419 1 Xe px 20 0.344996 1 Xe py 6017 17 -0.316060 1 Xe py 10 0.205752 1 Xe px 6018 6019 Vector 31 Occ=0.000000D+00 E= 2.173438D-01 6020 MO Center= -6.4D-15, -4.2D-14, -6.1D-15, r^2= 5.0D+00 6021 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6022 ----- ------------ --------------- ----- ------------ --------------- 6023 20 -1.158588 1 Xe py 17 1.061412 1 Xe py 6024 21 -0.597035 1 Xe pz 18 0.546959 1 Xe pz 6025 14 0.430066 1 Xe py 19 -0.298212 1 Xe px 6026 16 0.273200 1 Xe px 15 0.221618 1 Xe pz 6027 11 0.184571 1 Xe py 6028 6029 Vector 32 Occ=0.000000D+00 E= 3.037784D-01 6030 MO Center= -8.5D-15, 4.5D-15, -2.5D-15, r^2= 1.9D+00 6031 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6032 ----- ------------ --------------- ----- ------------ --------------- 6033 35 1.588101 1 Xe dxy 29 0.543699 1 Xe dxy 6034 39 0.504240 1 Xe dzz 37 -0.304227 1 Xe dyy 6035 34 -0.200012 1 Xe dxx 23 -0.194001 1 Xe dxy 6036 33 0.172630 1 Xe dzz 6037 6038 Vector 33 Occ=0.000000D+00 E= 3.037784D-01 6039 MO Center= 3.9D-15, 3.1D-15, -9.1D-16, r^2= 1.9D+00 6040 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6041 ----- ------------ --------------- ----- ------------ --------------- 6042 36 -0.778362 1 Xe dxz 35 0.736852 1 Xe dxy 6043 39 -0.740011 1 Xe dzz 38 -0.688616 1 Xe dyz 6044 34 0.467903 1 Xe dxx 37 0.272107 1 Xe dyy 6045 30 -0.266478 1 Xe dxz 29 0.252267 1 Xe dxy 6046 33 -0.253349 1 Xe dzz 32 -0.235753 1 Xe dyz 6047 6048 Vector 34 Occ=0.000000D+00 E= 3.037784D-01 6049 MO Center= 4.7D-15, -3.6D-15, -1.3D-14, r^2= 1.9D+00 6050 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6051 ----- ------------ --------------- ----- ------------ --------------- 6052 36 1.599174 1 Xe dxz 30 0.547490 1 Xe dxz 6053 34 0.409308 1 Xe dxx 38 -0.362386 1 Xe dyz 6054 39 -0.339856 1 Xe dzz 35 0.199442 1 Xe dxy 6055 24 -0.195353 1 Xe dxz 6056 6057 Vector 35 Occ=0.000000D+00 E= 3.037784D-01 6058 MO Center= -3.4D-15, 4.9D-15, 4.4D-15, r^2= 1.9D+00 6059 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6060 ----- ------------ --------------- ----- ------------ --------------- 6061 38 1.449148 1 Xe dyz 34 0.615260 1 Xe dxx 6062 32 0.496127 1 Xe dyz 37 -0.364822 1 Xe dyy 6063 39 -0.250438 1 Xe dzz 28 0.210639 1 Xe dxx 6064 35 0.183436 1 Xe dxy 26 -0.177026 1 Xe dyz 6065 6066 Vector 36 Occ=0.000000D+00 E= 3.037784D-01 6067 MO Center= 2.9D-14, 4.8D-14, 2.1D-15, r^2= 1.9D+00 6068 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6069 ----- ------------ --------------- ----- ------------ --------------- 6070 37 0.892679 1 Xe dyy 38 0.773711 1 Xe dyz 6071 34 -0.544403 1 Xe dxx 35 0.407105 1 Xe dxy 6072 39 -0.348276 1 Xe dzz 36 0.332743 1 Xe dxz 6073 31 0.305616 1 Xe dyy 32 0.264886 1 Xe dyz 6074 28 -0.186381 1 Xe dxx 6075 6076 Vector 37 Occ=0.000000D+00 E= 1.152517D+00 6077 MO Center= 1.1D-16, 9.3D-16, 2.6D-15, r^2= 2.8D+00 6078 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6079 ----- ------------ --------------- ----- ------------ --------------- 6080 6 5.858113 1 Xe s 34 -2.753548 1 Xe dxx 6081 37 -2.753548 1 Xe dyy 39 -2.753548 1 Xe dzz 6082 28 1.501883 1 Xe dxx 31 1.501883 1 Xe dyy 6083 33 1.501883 1 Xe dzz 5 -1.328819 1 Xe s 6084 4 1.244562 1 Xe s 2 -0.154174 1 Xe s 6085 6086 6087 Task times cpu: 2.2s wall: 2.3s 6088 6089 6090 NWChem Input Module 6091 ------------------- 6092 6093 6094 6095 NWChem DFT Module 6096 ----------------- 6097 6098 6099 6100 6101 Summary of "ao basis" -> "ao basis" (cartesian) 6102 ------------------------------------------------------------------------------ 6103 Tag Description Shells Functions and Types 6104 ---------------- ------------------------------ ------ --------------------- 6105 Xe user specified 14 39 6s5p3d 6106 6107 6108 Caching 1-el integrals 6109 6110 General Information 6111 ------------------- 6112 SCF calculation type: DFT 6113 Wavefunction type: closed shell. 6114 No. of atoms : 1 6115 No. of electrons : 54 6116 Alpha electrons : 27 6117 Beta electrons : 27 6118 Charge : 0 6119 Spin multiplicity: 1 6120 Use of symmetry is: off; symmetry adaption is: off 6121 Maximum number of iterations: 30 6122 AO basis - number of functions: 39 6123 number of shells: 14 6124 Convergence on energy requested: 1.00D-06 6125 Convergence on density requested: 1.00D-05 6126 Convergence on gradient requested: 5.00D-04 6127 6128 XC Information 6129 -------------- 6130 Slater Exchange Functional 1.000 local 6131 VWN V Correlation Functional 1.000 local 6132 6133 Grid Information 6134 ---------------- 6135 Grid used for XC integration: medium 6136 Radial quadrature: Mura-Knowles 6137 Angular quadrature: Lebedev. 6138 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 6139 --- ---------- --------- --------- --------- 6140 Xe 1.40 123 6.0 590 6141 Grid pruning is: on 6142 Number of quadrature shells: 123 6143 Spatial weights used: Erf1 6144 6145 Convergence Information 6146 ----------------------- 6147 Convergence aids based upon iterative change in 6148 total energy or number of iterations. 6149 Levelshifting, if invoked, occurs when the 6150 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 6151 DIIS, if invoked, will attempt to extrapolate 6152 using up to (NFOCK): 10 stored Fock matrices. 6153 6154 Damping( 0%) Levelshifting(0.5) DIIS 6155 --------------- ------------------- --------------- 6156 dE on: start ASAP start 6157 dE off: 2 iters 30 iters 30 iters 6158 6159 6160 Screening Tolerance Information 6161 ------------------------------- 6162 Density screening/tol_rho: 1.00D-10 6163 AO Gaussian exp screening on grid/accAOfunc: 14 6164 CD Gaussian exp screening on grid/accCDfunc: 20 6165 XC Gaussian exp screening on grid/accXCfunc: 20 6166 Schwarz screening/accCoul: 1.00D-08 6167 6168 ================================== 6169 === Current Density Functional === 6170 ================================== 6171 6172 1.00000000 PBE Exchange (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) 6173 6174 Superposition of Atomic Density Guess 6175 ------------------------------------- 6176 6177 Sum of atomic energies: -7231.25406038 6178 6179 Non-variational initial energy 6180 ------------------------------ 6181 6182 Total energy = -7231.254059 6183 1-e energy = -9930.471514 6184 2-e energy = 2699.217456 6185 HOMO = -0.458186 6186 LUMO = 0.296206 6187 6188 Time after variat. SCF: 18.9 6189 Time prior to 1st pass: 18.9 6190 6191 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 6192 Record size in doubles = 12289 No. of grid_pts per rec = 3070 6193 Max. records in memory = 8 Max. recs in file = 253312716 6194 6195 6196 Memory utilization after 1st SCF pass: 6197 Heap Space remaining (MW): 13.00 13002926 6198 Stack Space remaining (MW): 13.11 13106904 6199 6200 convergence iter energy DeltaE RMS-Dens Diis-err time 6201 ---------------- ----- ----------------- --------- --------- --------- ------ 6202 d= 0,ls=0.0,diis 1 -7230.4783570294 -7.23D+03 1.37D-02 3.87D+00 19.2 6203 d= 0,ls=0.0,diis 2 -7230.4850217836 -6.66D-03 1.87D-03 1.77D-03 19.5 6204 d= 0,ls=0.0,diis 3 -7230.4850354020 -1.36D-05 9.46D-04 1.69D-04 19.8 6205 d= 0,ls=0.0,diis 4 -7230.4850572327 -2.18D-05 2.52D-04 1.84D-05 20.1 6206 d= 0,ls=0.0,diis 5 -7230.4850604331 -3.20D-06 8.15D-06 1.53D-08 20.4 6207 d= 0,ls=0.0,diis 6 -7230.4850604366 -3.54D-09 1.71D-08 8.85D-14 20.7 6208 6209 6210 Total DFT energy = -7230.485060436615 6211 One electron energy = -9929.906175413269 6212 Coulomb energy = 2877.450851988895 6213 Exchange-Corr. energy = -178.029737012241 6214 Nuclear repulsion energy = 0.000000000000 6215 6216 Numeric. integr. density = 54.000000041371 6217 6218 Total iterative time = 1.8s 6219 6220 6221 6222 DFT Final Molecular Orbital Analysis 6223 ------------------------------------ 6224 6225 Vector 17 Occ=2.000000D+00 E=-5.044283D+00 6226 MO Center= -4.7D-16, -6.4D-16, 1.0D-15, r^2= 1.9D-01 6227 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6228 ----- ------------ --------------- ----- ------------ --------------- 6229 14 0.955901 1 Xe py 15 -0.662745 1 Xe pz 6230 11 0.588904 1 Xe py 12 -0.408299 1 Xe pz 6231 13 -0.243171 1 Xe px 8 -0.172823 1 Xe py 6232 6233 Vector 18 Occ=2.000000D+00 E=-5.044283D+00 6234 MO Center= 4.1D-16, 6.1D-17, -2.3D-16, r^2= 1.9D-01 6235 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6236 ----- ------------ --------------- ----- ------------ --------------- 6237 13 1.162618 1 Xe px 10 0.716257 1 Xe px 6238 14 0.220714 1 Xe py 7 -0.210197 1 Xe px 6239 6240 Vector 19 Occ=2.000000D+00 E=-2.252919D+00 6241 MO Center= -4.4D-17, 4.9D-16, 5.6D-17, r^2= 2.5D-01 6242 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6243 ----- ------------ --------------- ----- ------------ --------------- 6244 31 1.057031 1 Xe dyy 33 -0.562933 1 Xe dzz 6245 28 -0.494098 1 Xe dxx 25 -0.424021 1 Xe dyy 6246 30 -0.317576 1 Xe dxz 27 0.225817 1 Xe dzz 6247 22 0.198204 1 Xe dxx 6248 6249 Vector 20 Occ=2.000000D+00 E=-2.252919D+00 6250 MO Center= -9.0D-17, 1.2D-17, 7.2D-17, r^2= 2.5D-01 6251 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6252 ----- ------------ --------------- ----- ------------ --------------- 6253 28 0.920220 1 Xe dxx 33 -0.849893 1 Xe dzz 6254 29 0.562764 1 Xe dxy 22 -0.369140 1 Xe dxx 6255 27 0.340929 1 Xe dzz 23 -0.225749 1 Xe dxy 6256 6257 Vector 21 Occ=2.000000D+00 E=-2.252919D+00 6258 MO Center= 1.3D-16, 6.9D-17, 4.0D-17, r^2= 2.5D-01 6259 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6260 ----- ------------ --------------- ----- ------------ --------------- 6261 29 1.503448 1 Xe dxy 30 1.021812 1 Xe dxz 6262 23 -0.603099 1 Xe dxy 24 -0.409894 1 Xe dxz 6263 28 -0.230574 1 Xe dxx 33 0.170779 1 Xe dzz 6264 6265 Vector 22 Occ=2.000000D+00 E=-2.252919D+00 6266 MO Center= 2.1D-16, -1.3D-16, 1.1D-16, r^2= 2.5D-01 6267 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6268 ----- ------------ --------------- ----- ------------ --------------- 6269 30 1.522639 1 Xe dxz 29 -0.943930 1 Xe dxy 6270 24 -0.610797 1 Xe dxz 23 0.378652 1 Xe dxy 6271 33 -0.298839 1 Xe dzz 31 0.172163 1 Xe dyy 6272 6273 Vector 23 Occ=2.000000D+00 E=-2.252919D+00 6274 MO Center= 1.7D-17, -3.9D-16, -3.8D-16, r^2= 2.5D-01 6275 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6276 ----- ------------ --------------- ----- ------------ --------------- 6277 32 1.859976 1 Xe dyz 26 -0.746118 1 Xe dyz 6278 6279 Vector 24 Occ=2.000000D+00 E=-6.278907D-01 6280 MO Center= -8.1D-16, 2.8D-16, 2.0D-15, r^2= 1.2D+00 6281 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6282 ----- ------------ --------------- ----- ------------ --------------- 6283 5 0.696212 1 Xe s 4 0.623102 1 Xe s 6284 6 -0.461081 1 Xe s 3 -0.287277 1 Xe s 6285 6286 Vector 25 Occ=2.000000D+00 E=-2.687240D-01 6287 MO Center= 6.9D-17, 1.9D-15, 2.2D-15, r^2= 1.8D+00 6288 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6289 ----- ------------ --------------- ----- ------------ --------------- 6290 18 0.685074 1 Xe pz 16 -0.561029 1 Xe px 6291 15 0.411086 1 Xe pz 13 -0.336651 1 Xe px 6292 17 -0.256947 1 Xe py 21 0.192480 1 Xe pz 6293 12 0.186139 1 Xe pz 19 -0.157628 1 Xe px 6294 14 -0.154184 1 Xe py 10 -0.152435 1 Xe px 6295 6296 Vector 26 Occ=2.000000D+00 E=-2.687240D-01 6297 MO Center= -9.4D-16, 1.2D-16, 1.5D-16, r^2= 1.8D+00 6298 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6299 ----- ------------ --------------- ----- ------------ --------------- 6300 17 0.771655 1 Xe py 14 0.463040 1 Xe py 6301 18 0.459764 1 Xe pz 15 0.275886 1 Xe pz 6302 20 0.216806 1 Xe py 11 0.209663 1 Xe py 6303 16 0.208006 1 Xe px 6304 6305 Vector 27 Occ=2.000000D+00 E=-2.687240D-01 6306 MO Center= -7.0D-15, 3.2D-15, -8.7D-15, r^2= 1.8D+00 6307 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6308 ----- ------------ --------------- ----- ------------ --------------- 6309 16 0.701485 1 Xe px 17 -0.434313 1 Xe py 6310 13 0.420933 1 Xe px 18 0.411573 1 Xe pz 6311 14 -0.260614 1 Xe py 15 0.246969 1 Xe pz 6312 19 0.197091 1 Xe px 10 0.190598 1 Xe px 6313 6314 Vector 28 Occ=0.000000D+00 E= 1.667720D-01 6315 MO Center= 2.1D-14, -2.2D-14, 4.2D-14, r^2= 4.2D+00 6316 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6317 ----- ------------ --------------- ----- ------------ --------------- 6318 6 4.965934 1 Xe s 5 1.733984 1 Xe s 6319 34 -1.238324 1 Xe dxx 37 -1.238324 1 Xe dyy 6320 39 -1.238324 1 Xe dzz 4 0.754530 1 Xe s 6321 28 0.673554 1 Xe dxx 31 0.673554 1 Xe dyy 6322 33 0.673554 1 Xe dzz 3 -0.389489 1 Xe s 6323 6324 Vector 29 Occ=0.000000D+00 E= 2.017071D-01 6325 MO Center= -5.3D-16, 4.2D-15, 4.3D-15, r^2= 5.0D+00 6326 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6327 ----- ------------ --------------- ----- ------------ --------------- 6328 20 -1.097231 1 Xe py 17 1.012440 1 Xe py 6329 21 -0.560485 1 Xe pz 18 0.517172 1 Xe pz 6330 19 0.514289 1 Xe px 16 -0.474546 1 Xe px 6331 14 0.411365 1 Xe py 15 0.210132 1 Xe pz 6332 13 -0.192813 1 Xe px 11 0.176622 1 Xe py 6333 6334 Vector 30 Occ=0.000000D+00 E= 2.017071D-01 6335 MO Center= 8.1D-15, 2.3D-14, -3.6D-14, r^2= 5.0D+00 6336 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6337 ----- ------------ --------------- ----- ------------ --------------- 6338 21 -1.147966 1 Xe pz 18 1.059254 1 Xe pz 6339 20 0.662232 1 Xe py 17 -0.611057 1 Xe py 6340 15 0.430386 1 Xe pz 14 -0.248279 1 Xe py 6341 12 0.184789 1 Xe pz 19 0.161785 1 Xe px 6342 6343 Vector 31 Occ=0.000000D+00 E= 2.017071D-01 6344 MO Center= -2.0D-14, -1.0D-14, -5.0D-15, r^2= 5.0D+00 6345 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6346 ----- ------------ --------------- ----- ------------ --------------- 6347 19 -1.221427 1 Xe px 16 1.127038 1 Xe px 6348 13 0.457927 1 Xe px 21 -0.388050 1 Xe pz 6349 20 -0.374279 1 Xe py 18 0.358062 1 Xe pz 6350 17 0.345356 1 Xe py 10 0.196614 1 Xe px 6351 6352 Vector 32 Occ=0.000000D+00 E= 3.057689D-01 6353 MO Center= -1.3D-15, -3.1D-16, 7.8D-17, r^2= 1.9D+00 6354 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6355 ----- ------------ --------------- ----- ------------ --------------- 6356 35 1.213989 1 Xe dxy 37 0.731648 1 Xe dyy 6357 34 -0.594092 1 Xe dxx 29 0.415682 1 Xe dxy 6358 31 0.250523 1 Xe dyy 28 -0.203423 1 Xe dxx 6359 6360 Vector 33 Occ=0.000000D+00 E= 3.057689D-01 6361 MO Center= 1.8D-15, 8.6D-16, -4.7D-15, r^2= 1.9D+00 6362 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6363 ----- ------------ --------------- ----- ------------ --------------- 6364 34 0.862425 1 Xe dxx 39 -0.775186 1 Xe dzz 6365 35 0.770906 1 Xe dxy 28 0.295303 1 Xe dxx 6366 33 -0.265431 1 Xe dzz 29 0.263966 1 Xe dxy 6367 6368 Vector 34 Occ=0.000000D+00 E= 3.057689D-01 6369 MO Center= 3.7D-15, -1.6D-15, 4.8D-15, r^2= 1.9D+00 6370 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6371 ----- ------------ --------------- ----- ------------ --------------- 6372 36 1.731284 1 Xe dxz 30 0.592809 1 Xe dxz 6373 38 -0.528048 1 Xe dyz 24 -0.211574 1 Xe dxz 6374 32 -0.180809 1 Xe dyz 6375 6376 Vector 35 Occ=0.000000D+00 E= 3.057689D-01 6377 MO Center= -9.4D-17, -7.7D-16, 7.5D-16, r^2= 1.9D+00 6378 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6379 ----- ------------ --------------- ----- ------------ --------------- 6380 38 1.730723 1 Xe dyz 32 0.592617 1 Xe dyz 6381 36 0.535680 1 Xe dxz 26 -0.211505 1 Xe dyz 6382 30 0.183422 1 Xe dxz 6383 6384 Vector 36 Occ=0.000000D+00 E= 3.057689D-01 6385 MO Center= 1.4D-16, 3.3D-15, -2.1D-15, r^2= 1.9D+00 6386 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6387 ----- ------------ --------------- ----- ------------ --------------- 6388 35 1.095857 1 Xe dxy 37 -0.744379 1 Xe dyy 6389 39 0.693313 1 Xe dzz 29 0.375232 1 Xe dxy 6390 31 -0.254883 1 Xe dyy 33 0.237397 1 Xe dzz 6391 6392 Vector 37 Occ=0.000000D+00 E= 1.148363D+00 6393 MO Center= -2.9D-15, -6.1D-16, 1.3D-15, r^2= 2.8D+00 6394 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6395 ----- ------------ --------------- ----- ------------ --------------- 6396 6 5.809503 1 Xe s 34 -2.743538 1 Xe dxx 6397 37 -2.743538 1 Xe dyy 39 -2.743538 1 Xe dzz 6398 28 1.505557 1 Xe dxx 31 1.505557 1 Xe dyy 6399 33 1.505557 1 Xe dzz 5 -1.354944 1 Xe s 6400 4 1.256778 1 Xe s 2 -0.153602 1 Xe s 6401 6402 6403 Task times cpu: 2.2s wall: 2.2s 6404 6405 6406 NWChem Input Module 6407 ------------------- 6408 6409 6410 6411 NWChem DFT Module 6412 ----------------- 6413 6414 6415 6416 6417 Summary of "ao basis" -> "ao basis" (cartesian) 6418 ------------------------------------------------------------------------------ 6419 Tag Description Shells Functions and Types 6420 ---------------- ------------------------------ ------ --------------------- 6421 Xe user specified 14 39 6s5p3d 6422 6423 6424 Caching 1-el integrals 6425 6426 General Information 6427 ------------------- 6428 SCF calculation type: DFT 6429 Wavefunction type: closed shell. 6430 No. of atoms : 1 6431 No. of electrons : 54 6432 Alpha electrons : 27 6433 Beta electrons : 27 6434 Charge : 0 6435 Spin multiplicity: 1 6436 Use of symmetry is: off; symmetry adaption is: off 6437 Maximum number of iterations: 30 6438 AO basis - number of functions: 39 6439 number of shells: 14 6440 Convergence on energy requested: 1.00D-06 6441 Convergence on density requested: 1.00D-05 6442 Convergence on gradient requested: 5.00D-04 6443 6444 XC Information 6445 -------------- 6446 Slater Exchange Functional 1.000 local 6447 VWN V Correlation Functional 1.000 local 6448 6449 Grid Information 6450 ---------------- 6451 Grid used for XC integration: medium 6452 Radial quadrature: Mura-Knowles 6453 Angular quadrature: Lebedev. 6454 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 6455 --- ---------- --------- --------- --------- 6456 Xe 1.40 123 6.0 590 6457 Grid pruning is: on 6458 Number of quadrature shells: 123 6459 Spatial weights used: Erf1 6460 6461 Convergence Information 6462 ----------------------- 6463 Convergence aids based upon iterative change in 6464 total energy or number of iterations. 6465 Levelshifting, if invoked, occurs when the 6466 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 6467 DIIS, if invoked, will attempt to extrapolate 6468 using up to (NFOCK): 10 stored Fock matrices. 6469 6470 Damping( 0%) Levelshifting(0.5) DIIS 6471 --------------- ------------------- --------------- 6472 dE on: start ASAP start 6473 dE off: 2 iters 30 iters 30 iters 6474 6475 6476 Screening Tolerance Information 6477 ------------------------------- 6478 Density screening/tol_rho: 1.00D-10 6479 AO Gaussian exp screening on grid/accAOfunc: 14 6480 CD Gaussian exp screening on grid/accCDfunc: 20 6481 XC Gaussian exp screening on grid/accXCfunc: 20 6482 Schwarz screening/accCoul: 1.00D-08 6483 6484 ================================== 6485 === Current Density Functional === 6486 ================================== 6487 6488 1.00000000 SOGGA Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 128, 184109 (2008) doi:10.1063/1.2912068) 6489 6490 Superposition of Atomic Density Guess 6491 ------------------------------------- 6492 6493 Sum of atomic energies: -7231.25406038 6494 6495 Non-variational initial energy 6496 ------------------------------ 6497 6498 Total energy = -7231.254059 6499 1-e energy = -9930.471514 6500 2-e energy = 2699.217456 6501 HOMO = -0.458186 6502 LUMO = 0.296206 6503 6504 Time after variat. SCF: 21.1 6505 Time prior to 1st pass: 21.1 6506 6507 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 6508 Record size in doubles = 12289 No. of grid_pts per rec = 3070 6509 Max. records in memory = 8 Max. recs in file = 253312716 6510 6511 6512 Memory utilization after 1st SCF pass: 6513 Heap Space remaining (MW): 13.00 13002926 6514 Stack Space remaining (MW): 13.11 13106904 6515 6516 convergence iter energy DeltaE RMS-Dens Diis-err time 6517 ---------------- ----- ----------------- --------- --------- --------- ------ 6518 d= 0,ls=0.0,diis 1 -7227.2673889619 -7.23D+03 1.47D-02 7.04D+00 21.4 6519 d= 0,ls=0.0,diis 2 -7227.2758662058 -8.48D-03 1.79D-03 2.65D-03 21.8 6520 d= 0,ls=0.0,diis 3 -7227.2758820759 -1.59D-05 7.93D-04 1.11D-04 22.1 6521 d= 0,ls=0.0,diis 4 -7227.2758931070 -1.10D-05 2.60D-04 1.96D-05 22.4 6522 d= 0,ls=0.0,diis 5 -7227.2758964142 -3.31D-06 1.17D-05 3.26D-08 22.7 6523 d= 0,ls=0.0,diis 6 -7227.2758964216 -7.37D-09 2.73D-08 1.20D-13 23.0 6524 6525 6526 Total DFT energy = -7227.275896421590 6527 One electron energy = -9929.805641502619 6528 Coulomb energy = 2877.337452086245 6529 Exchange-Corr. energy = -174.807707005217 6530 Nuclear repulsion energy = 0.000000000000 6531 6532 Numeric. integr. density = 54.000000040720 6533 6534 Total iterative time = 1.9s 6535 6536 6537 6538 DFT Final Molecular Orbital Analysis 6539 ------------------------------------ 6540 6541 Vector 17 Occ=2.000000D+00 E=-5.032427D+00 6542 MO Center= 1.9D-16, -1.7D-16, -5.1D-16, r^2= 1.9D-01 6543 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6544 ----- ------------ --------------- ----- ------------ --------------- 6545 14 1.160131 1 Xe py 11 0.715276 1 Xe py 6546 15 0.254948 1 Xe pz 8 -0.210033 1 Xe py 6547 12 0.157188 1 Xe pz 6548 6549 Vector 18 Occ=2.000000D+00 E=-5.032427D+00 6550 MO Center= -1.6D-15, -1.5D-16, -2.2D-16, r^2= 1.9D-01 6551 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6552 ----- ------------ --------------- ----- ------------ --------------- 6553 13 1.187814 1 Xe px 10 0.732344 1 Xe px 6554 7 -0.215045 1 Xe px 6555 6556 Vector 19 Occ=2.000000D+00 E=-2.245689D+00 6557 MO Center= -1.0D-18, -1.9D-18, 4.4D-16, r^2= 2.5D-01 6558 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6559 ----- ------------ --------------- ----- ------------ --------------- 6560 31 0.931454 1 Xe dyy 33 -0.928954 1 Xe dzz 6561 25 -0.373887 1 Xe dyy 27 0.372883 1 Xe dzz 6562 6563 Vector 20 Occ=2.000000D+00 E=-2.245689D+00 6564 MO Center= 4.1D-19, 8.4D-18, 2.1D-16, r^2= 2.5D-01 6565 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6566 ----- ------------ --------------- ----- ------------ --------------- 6567 32 1.860411 1 Xe dyz 26 -0.746771 1 Xe dyz 6568 6569 Vector 21 Occ=2.000000D+00 E=-2.245689D+00 6570 MO Center= 2.5D-16, 7.7D-17, -7.8D-18, r^2= 2.5D-01 6571 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6572 ----- ------------ --------------- ----- ------------ --------------- 6573 29 1.857263 1 Xe dxy 23 -0.745507 1 Xe dxy 6574 30 -0.174827 1 Xe dxz 6575 6576 Vector 22 Occ=2.000000D+00 E=-2.245689D+00 6577 MO Center= 2.7D-17, 3.0D-18, 3.0D-17, r^2= 2.5D-01 6578 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6579 ----- ------------ --------------- ----- ------------ --------------- 6580 30 1.857264 1 Xe dxz 24 -0.745508 1 Xe dxz 6581 29 0.174823 1 Xe dxy 6582 6583 Vector 23 Occ=2.000000D+00 E=-2.245689D+00 6584 MO Center= 5.9D-16, -1.0D-16, -1.1D-16, r^2= 2.5D-01 6585 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6586 ----- ------------ --------------- ----- ------------ --------------- 6587 28 1.077029 1 Xe dxx 33 -0.540701 1 Xe dzz 6588 31 -0.536329 1 Xe dyy 22 -0.432321 1 Xe dxx 6589 27 0.217038 1 Xe dzz 25 0.215283 1 Xe dyy 6590 6591 Vector 24 Occ=2.000000D+00 E=-6.255549D-01 6592 MO Center= -2.7D-14, -2.3D-15, 7.6D-16, r^2= 1.2D+00 6593 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6594 ----- ------------ --------------- ----- ------------ --------------- 6595 5 0.695644 1 Xe s 4 0.624662 1 Xe s 6596 6 -0.458912 1 Xe s 3 -0.288721 1 Xe s 6597 6598 Vector 25 Occ=2.000000D+00 E=-2.663491D-01 6599 MO Center= 4.7D-16, 5.1D-15, -1.3D-15, r^2= 1.8D+00 6600 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6601 ----- ------------ --------------- ----- ------------ --------------- 6602 17 0.797099 1 Xe py 14 0.478533 1 Xe py 6603 18 0.467136 1 Xe pz 15 0.280442 1 Xe pz 6604 20 0.221733 1 Xe py 11 0.216869 1 Xe py 6605 6606 Vector 26 Occ=2.000000D+00 E=-2.663491D-01 6607 MO Center= 1.1D-15, -1.6D-15, 3.1D-15, r^2= 1.8D+00 6608 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6609 ----- ------------ --------------- ----- ------------ --------------- 6610 18 0.797099 1 Xe pz 15 0.478533 1 Xe pz 6611 17 -0.467136 1 Xe py 14 -0.280442 1 Xe py 6612 21 0.221733 1 Xe pz 12 0.216869 1 Xe pz 6613 6614 Vector 27 Occ=2.000000D+00 E=-2.663491D-01 6615 MO Center= -1.9D-13, 1.7D-15, 1.9D-16, r^2= 1.8D+00 6616 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6617 ----- ------------ --------------- ----- ------------ --------------- 6618 16 0.923895 1 Xe px 13 0.554655 1 Xe px 6619 19 0.257004 1 Xe px 10 0.251367 1 Xe px 6620 6621 Vector 28 Occ=0.000000D+00 E= 1.720503D-01 6622 MO Center= -3.5D-11, -2.1D-14, -4.8D-14, r^2= 4.2D+00 6623 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6624 ----- ------------ --------------- ----- ------------ --------------- 6625 6 4.946426 1 Xe s 5 1.740295 1 Xe s 6626 34 -1.228882 1 Xe dxx 37 -1.228882 1 Xe dyy 6627 39 -1.228882 1 Xe dzz 4 0.745725 1 Xe s 6628 28 0.665977 1 Xe dxx 31 0.665977 1 Xe dyy 6629 33 0.665977 1 Xe dzz 3 -0.390358 1 Xe s 6630 6631 Vector 29 Occ=0.000000D+00 E= 2.071870D-01 6632 MO Center= -1.3D-14, 1.6D-14, 4.0D-14, r^2= 5.0D+00 6633 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6634 ----- ------------ --------------- ----- ------------ --------------- 6635 21 -1.008929 1 Xe pz 18 0.929618 1 Xe pz 6636 20 -0.875026 1 Xe py 17 0.806241 1 Xe py 6637 15 0.377849 1 Xe pz 14 0.327701 1 Xe py 6638 12 0.162366 1 Xe pz 6639 6640 Vector 30 Occ=0.000000D+00 E= 2.071870D-01 6641 MO Center= -1.3D-14, -1.2D-14, 3.4D-16, r^2= 5.0D+00 6642 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6643 ----- ------------ --------------- ----- ------------ --------------- 6644 20 -1.008929 1 Xe py 17 0.929618 1 Xe py 6645 21 0.875026 1 Xe pz 18 -0.806241 1 Xe pz 6646 14 0.377849 1 Xe py 15 -0.327701 1 Xe pz 6647 11 0.162366 1 Xe py 6648 6649 Vector 31 Occ=0.000000D+00 E= 2.071870D-01 6650 MO Center= 3.4D-11, -5.1D-16, -3.8D-16, r^2= 5.0D+00 6651 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6652 ----- ------------ --------------- ----- ------------ --------------- 6653 19 -1.335518 1 Xe px 16 1.230534 1 Xe px 6654 13 0.500158 1 Xe px 10 0.214923 1 Xe px 6655 6656 Vector 32 Occ=0.000000D+00 E= 3.076369D-01 6657 MO Center= -1.3D-18, 1.1D-14, -4.2D-15, r^2= 1.9D+00 6658 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6659 ----- ------------ --------------- ----- ------------ --------------- 6660 37 0.905307 1 Xe dyy 39 -0.904766 1 Xe dzz 6661 31 0.310532 1 Xe dyy 33 -0.310346 1 Xe dzz 6662 38 0.166578 1 Xe dyz 6663 6664 Vector 33 Occ=0.000000D+00 E= 3.076369D-01 6665 MO Center= 2.9D-18, 4.2D-15, 6.7D-15, r^2= 1.9D+00 6666 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6667 ----- ------------ --------------- ----- ------------ --------------- 6668 38 1.810073 1 Xe dyz 32 0.620878 1 Xe dyz 6669 26 -0.221765 1 Xe dyz 6670 6671 Vector 34 Occ=0.000000D+00 E= 3.076369D-01 6672 MO Center= 1.0D-14, -5.6D-16, 6.6D-16, r^2= 1.9D+00 6673 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6674 ----- ------------ --------------- ----- ------------ --------------- 6675 36 1.382207 1 Xe dxz 35 -1.180432 1 Xe dxy 6676 30 0.474114 1 Xe dxz 29 -0.404903 1 Xe dxy 6677 24 -0.169344 1 Xe dxz 6678 6679 Vector 35 Occ=0.000000D+00 E= 3.076369D-01 6680 MO Center= 1.3D-14, -1.1D-15, -9.6D-16, r^2= 1.9D+00 6681 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6682 ----- ------------ --------------- ----- ------------ --------------- 6683 35 1.382118 1 Xe dxy 36 1.180516 1 Xe dxz 6684 29 0.474084 1 Xe dxy 30 0.404932 1 Xe dxz 6685 23 -0.169333 1 Xe dxy 6686 6687 Vector 36 Occ=0.000000D+00 E= 3.076369D-01 6688 MO Center= 1.7D-14, 3.9D-15, 1.9D-15, r^2= 1.9D+00 6689 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6690 ----- ------------ --------------- ----- ------------ --------------- 6691 34 1.049392 1 Xe dxx 37 -0.524217 1 Xe dyy 6692 39 -0.525175 1 Xe dzz 28 0.359954 1 Xe dxx 6693 31 -0.179813 1 Xe dyy 33 -0.180142 1 Xe dzz 6694 6695 Vector 37 Occ=0.000000D+00 E= 1.150627D+00 6696 MO Center= 6.3D-13, 3.6D-16, 8.6D-16, r^2= 2.8D+00 6697 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6698 ----- ------------ --------------- ----- ------------ --------------- 6699 6 5.825708 1 Xe s 34 -2.747734 1 Xe dxx 6700 37 -2.747734 1 Xe dyy 39 -2.747734 1 Xe dzz 6701 28 1.508775 1 Xe dxx 31 1.508775 1 Xe dyy 6702 33 1.508775 1 Xe dzz 5 -1.350551 1 Xe s 6703 4 1.260453 1 Xe s 2 -0.153746 1 Xe s 6704 6705 6706 Task times cpu: 2.3s wall: 2.3s 6707 6708 6709 NWChem Input Module 6710 ------------------- 6711 6712 6713 6714 NWChem DFT Module 6715 ----------------- 6716 6717 6718 6719 6720 Summary of "ao basis" -> "ao basis" (cartesian) 6721 ------------------------------------------------------------------------------ 6722 Tag Description Shells Functions and Types 6723 ---------------- ------------------------------ ------ --------------------- 6724 Xe user specified 14 39 6s5p3d 6725 6726 6727 Caching 1-el integrals 6728 6729 General Information 6730 ------------------- 6731 SCF calculation type: DFT 6732 Wavefunction type: closed shell. 6733 No. of atoms : 1 6734 No. of electrons : 54 6735 Alpha electrons : 27 6736 Beta electrons : 27 6737 Charge : 0 6738 Spin multiplicity: 1 6739 Use of symmetry is: off; symmetry adaption is: off 6740 Maximum number of iterations: 30 6741 AO basis - number of functions: 39 6742 number of shells: 14 6743 Convergence on energy requested: 1.00D-06 6744 Convergence on density requested: 1.00D-05 6745 Convergence on gradient requested: 5.00D-04 6746 6747 XC Information 6748 -------------- 6749 Slater Exchange Functional 1.000 local 6750 VWN V Correlation Functional 1.000 local 6751 6752 Grid Information 6753 ---------------- 6754 Grid used for XC integration: medium 6755 Radial quadrature: Mura-Knowles 6756 Angular quadrature: Lebedev. 6757 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 6758 --- ---------- --------- --------- --------- 6759 Xe 1.40 123 6.0 590 6760 Grid pruning is: on 6761 Number of quadrature shells: 123 6762 Spatial weights used: Erf1 6763 6764 Convergence Information 6765 ----------------------- 6766 Convergence aids based upon iterative change in 6767 total energy or number of iterations. 6768 Levelshifting, if invoked, occurs when the 6769 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 6770 DIIS, if invoked, will attempt to extrapolate 6771 using up to (NFOCK): 10 stored Fock matrices. 6772 6773 Damping( 0%) Levelshifting(0.5) DIIS 6774 --------------- ------------------- --------------- 6775 dE on: start ASAP start 6776 dE off: 2 iters 30 iters 30 iters 6777 6778 6779 Screening Tolerance Information 6780 ------------------------------- 6781 Density screening/tol_rho: 1.00D-10 6782 AO Gaussian exp screening on grid/accAOfunc: 14 6783 CD Gaussian exp screening on grid/accCDfunc: 20 6784 XC Gaussian exp screening on grid/accXCfunc: 20 6785 Schwarz screening/accCoul: 1.00D-08 6786 6787 ================================== 6788 === Current Density Functional === 6789 ================================== 6790 6791 1.00000000 SOGGA11 Exchange (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) 6792 6793 Superposition of Atomic Density Guess 6794 ------------------------------------- 6795 6796 Sum of atomic energies: -7231.25406038 6797 6798 Non-variational initial energy 6799 ------------------------------ 6800 6801 Total energy = -7231.254059 6802 1-e energy = -9930.471514 6803 2-e energy = 2699.217456 6804 HOMO = -0.458186 6805 LUMO = 0.296206 6806 6807 Time after variat. SCF: 23.4 6808 Time prior to 1st pass: 23.4 6809 6810 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 6811 Record size in doubles = 12289 No. of grid_pts per rec = 3070 6812 Max. records in memory = 8 Max. recs in file = 253312716 6813 6814 6815 Memory utilization after 1st SCF pass: 6816 Heap Space remaining (MW): 13.00 13002926 6817 Stack Space remaining (MW): 13.11 13106904 6818 6819 convergence iter energy DeltaE RMS-Dens Diis-err time 6820 ---------------- ----- ----------------- --------- --------- --------- ------ 6821 d= 0,ls=0.0,diis 1 -7227.7894961624 -7.23D+03 1.62D-02 7.37D+00 23.7 6822 d= 0,ls=0.0,diis 2 -7227.8005158784 -1.10D-02 4.60D-03 3.75D-03 24.0 6823 d= 0,ls=0.0,diis 3 -7227.8005500414 -3.42D-05 2.03D-03 6.99D-04 24.3 6824 d= 0,ls=0.0,diis 4 -7227.8006534146 -1.03D-04 4.36D-04 4.27D-05 24.6 6825 d= 0,ls=0.0,diis 5 -7227.8006611972 -7.78D-06 1.40D-05 3.55D-08 24.9 6826 d= 0,ls=0.0,diis 6 -7227.8006612064 -9.18D-09 1.27D-06 1.30D-10 25.3 6827 6828 6829 Total DFT energy = -7227.800661206380 6830 One electron energy = -9929.367135226576 6831 Coulomb energy = 2876.886595210641 6832 Exchange-Corr. energy = -175.320121190446 6833 Nuclear repulsion energy = 0.000000000000 6834 6835 Numeric. integr. density = 54.000000043875 6836 6837 Total iterative time = 1.9s 6838 6839 6840 6841 DFT Final Molecular Orbital Analysis 6842 ------------------------------------ 6843 6844 Vector 17 Occ=2.000000D+00 E=-5.042419D+00 6845 MO Center= -2.9D-16, -4.6D-16, 2.2D-16, r^2= 1.9D-01 6846 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6847 ----- ------------ --------------- ----- ------------ --------------- 6848 13 1.044159 1 Xe px 10 0.643963 1 Xe px 6849 15 -0.548400 1 Xe pz 12 -0.338214 1 Xe pz 6850 7 -0.189061 1 Xe px 6851 6852 Vector 18 Occ=2.000000D+00 E=-5.042419D+00 6853 MO Center= 1.3D-16, 1.5D-16, -7.4D-17, r^2= 1.9D-01 6854 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6855 ----- ------------ --------------- ----- ------------ --------------- 6856 14 0.989491 1 Xe py 11 0.610248 1 Xe py 6857 15 -0.519085 1 Xe pz 13 -0.401038 1 Xe px 6858 12 -0.320135 1 Xe pz 10 -0.247331 1 Xe px 6859 8 -0.179162 1 Xe py 6860 6861 Vector 19 Occ=2.000000D+00 E=-2.257558D+00 6862 MO Center= 9.3D-17, -2.1D-16, 4.8D-17, r^2= 2.5D-01 6863 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6864 ----- ------------ --------------- ----- ------------ --------------- 6865 29 1.725345 1 Xe dxy 32 0.705997 1 Xe dyz 6866 23 -0.692938 1 Xe dxy 26 -0.283545 1 Xe dyz 6867 6868 Vector 20 Occ=2.000000D+00 E=-2.257558D+00 6869 MO Center= -6.7D-17, -7.2D-17, 2.7D-16, r^2= 2.5D-01 6870 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6871 ----- ------------ --------------- ----- ------------ --------------- 6872 32 1.653797 1 Xe dyz 29 -0.691871 1 Xe dxy 6873 26 -0.664203 1 Xe dyz 30 -0.493267 1 Xe dxz 6874 23 0.277871 1 Xe dxy 24 0.198107 1 Xe dxz 6875 6876 Vector 21 Occ=2.000000D+00 E=-2.257558D+00 6877 MO Center= 6.3D-16, 1.6D-16, -1.4D-16, r^2= 2.5D-01 6878 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6879 ----- ------------ --------------- ----- ------------ --------------- 6880 30 1.777834 1 Xe dxz 24 -0.714019 1 Xe dxz 6881 32 0.488640 1 Xe dyz 26 -0.196249 1 Xe dyz 6882 6883 Vector 22 Occ=2.000000D+00 E=-2.257558D+00 6884 MO Center= 2.1D-16, 2.1D-16, -5.9D-16, r^2= 2.5D-01 6885 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6886 ----- ------------ --------------- ----- ------------ --------------- 6887 33 1.030568 1 Xe dzz 28 -0.748928 1 Xe dxx 6888 27 -0.413900 1 Xe dzz 22 0.300787 1 Xe dxx 6889 31 -0.281640 1 Xe dyy 30 0.260771 1 Xe dxz 6890 6891 Vector 23 Occ=2.000000D+00 E=-2.257558D+00 6892 MO Center= -1.4D-16, 6.4D-16, -1.3D-16, r^2= 2.5D-01 6893 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6894 ----- ------------ --------------- ----- ------------ --------------- 6895 31 1.039219 1 Xe dyy 28 -0.761212 1 Xe dxx 6896 25 -0.417374 1 Xe dyy 22 0.305720 1 Xe dxx 6897 33 -0.278007 1 Xe dzz 6898 6899 Vector 24 Occ=2.000000D+00 E=-6.392588D-01 6900 MO Center= 3.2D-16, 6.2D-16, 1.5D-15, r^2= 1.2D+00 6901 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6902 ----- ------------ --------------- ----- ------------ --------------- 6903 5 0.708324 1 Xe s 4 0.631851 1 Xe s 6904 6 -0.494000 1 Xe s 3 -0.291858 1 Xe s 6905 6906 Vector 25 Occ=2.000000D+00 E=-2.757085D-01 6907 MO Center= -1.8D-15, 2.7D-16, -3.0D-15, r^2= 1.8D+00 6908 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6909 ----- ------------ --------------- ----- ------------ --------------- 6910 18 0.874879 1 Xe pz 15 0.527671 1 Xe pz 6911 21 0.255112 1 Xe pz 12 0.239377 1 Xe pz 6912 17 0.190008 1 Xe py 16 0.188316 1 Xe px 6913 6914 Vector 26 Occ=2.000000D+00 E=-2.757085D-01 6915 MO Center= -1.7D-16, -5.9D-16, 2.2D-16, r^2= 1.8D+00 6916 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6917 ----- ------------ --------------- ----- ------------ --------------- 6918 17 0.857957 1 Xe py 14 0.517465 1 Xe py 6919 16 -0.292710 1 Xe px 20 0.250177 1 Xe py 6920 11 0.234747 1 Xe py 13 -0.176544 1 Xe px 6921 6922 Vector 27 Occ=2.000000D+00 E=-2.757085D-01 6923 MO Center= 2.4D-15, -5.0D-16, -2.0D-15, r^2= 1.8D+00 6924 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6925 ----- ------------ --------------- ----- ------------ --------------- 6926 16 0.846071 1 Xe px 13 0.510296 1 Xe px 6927 17 0.254530 1 Xe py 19 0.246712 1 Xe px 6928 18 -0.237395 1 Xe pz 10 0.231495 1 Xe px 6929 14 0.153516 1 Xe py 6930 6931 Vector 28 Occ=0.000000D+00 E= 1.266695D-01 6932 MO Center= -3.5D-15, 1.9D-14, 8.5D-14, r^2= 4.3D+00 6933 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6934 ----- ------------ --------------- ----- ------------ --------------- 6935 6 5.252859 1 Xe s 5 1.608193 1 Xe s 6936 34 -1.381227 1 Xe dxx 37 -1.381227 1 Xe dyy 6937 39 -1.381227 1 Xe dzz 4 0.964778 1 Xe s 6938 28 0.824636 1 Xe dxx 31 0.824636 1 Xe dyy 6939 33 0.824636 1 Xe dzz 3 -0.391014 1 Xe s 6940 6941 Vector 29 Occ=0.000000D+00 E= 1.729002D-01 6942 MO Center= 1.4D-15, -1.7D-14, -8.4D-14, r^2= 4.9D+00 6943 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6944 ----- ------------ --------------- ----- ------------ --------------- 6945 21 -1.295036 1 Xe pz 18 1.201484 1 Xe pz 6946 15 0.490230 1 Xe pz 20 -0.318213 1 Xe py 6947 17 0.295226 1 Xe py 12 0.210893 1 Xe pz 6948 6949 Vector 30 Occ=0.000000D+00 E= 1.729002D-01 6950 MO Center= 5.4D-15, 2.5D-17, -3.7D-15, r^2= 4.9D+00 6951 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6952 ----- ------------ --------------- ----- ------------ --------------- 6953 19 -1.333188 1 Xe px 16 1.236881 1 Xe px 6954 13 0.504672 1 Xe px 10 0.217106 1 Xe px 6955 6956 Vector 31 Occ=0.000000D+00 E= 1.729002D-01 6957 MO Center= 3.7D-15, -8.1D-15, -9.8D-15, r^2= 4.9D+00 6958 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6959 ----- ------------ --------------- ----- ------------ --------------- 6960 20 -1.294779 1 Xe py 17 1.201246 1 Xe py 6961 14 0.490133 1 Xe py 21 0.317889 1 Xe pz 6962 18 -0.294926 1 Xe pz 11 0.210851 1 Xe py 6963 6964 Vector 32 Occ=0.000000D+00 E= 3.048365D-01 6965 MO Center= -2.1D-16, 5.4D-16, 5.9D-17, r^2= 1.9D+00 6966 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6967 ----- ------------ --------------- ----- ------------ --------------- 6968 37 -0.849209 1 Xe dyy 34 0.804933 1 Xe dxx 6969 35 -0.504418 1 Xe dxy 38 0.491664 1 Xe dyz 6970 31 -0.291970 1 Xe dyy 28 0.276747 1 Xe dxx 6971 36 0.256518 1 Xe dxz 29 -0.173426 1 Xe dxy 6972 32 0.169041 1 Xe dyz 6973 6974 Vector 33 Occ=0.000000D+00 E= 3.048365D-01 6975 MO Center= -4.4D-15, 2.7D-15, -5.8D-17, r^2= 1.9D+00 6976 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6977 ----- ------------ --------------- ----- ------------ --------------- 6978 36 0.940001 1 Xe dxz 39 0.735970 1 Xe dzz 6979 38 0.636481 1 Xe dyz 35 0.586575 1 Xe dxy 6980 34 -0.475576 1 Xe dxx 30 0.323186 1 Xe dxz 6981 37 -0.260394 1 Xe dyy 33 0.253037 1 Xe dzz 6982 32 0.218831 1 Xe dyz 29 0.201673 1 Xe dxy 6983 6984 Vector 34 Occ=0.000000D+00 E= 3.048365D-01 6985 MO Center= -3.5D-15, 6.0D-15, 1.8D-14, r^2= 1.9D+00 6986 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6987 ----- ------------ --------------- ----- ------------ --------------- 6988 36 1.057043 1 Xe dxz 38 0.750001 1 Xe dyz 6989 39 -0.712676 1 Xe dzz 37 0.511895 1 Xe dyy 6990 30 0.363426 1 Xe dxz 32 0.257861 1 Xe dyz 6991 33 -0.245028 1 Xe dzz 34 0.200781 1 Xe dxx 6992 31 0.175997 1 Xe dyy 6993 6994 Vector 35 Occ=0.000000D+00 E= 3.048365D-01 6995 MO Center= -1.3D-15, -2.7D-16, -2.0D-16, r^2= 1.9D+00 6996 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6997 ----- ------------ --------------- ----- ------------ --------------- 6998 35 1.400143 1 Xe dxy 36 -0.813649 1 Xe dxz 6999 38 0.667681 1 Xe dyz 29 0.481389 1 Xe dxy 7000 30 -0.279744 1 Xe dxz 34 0.275678 1 Xe dxx 7001 32 0.229558 1 Xe dyz 39 -0.182053 1 Xe dzz 7002 23 -0.172072 1 Xe dxy 7003 7004 Vector 36 Occ=0.000000D+00 E= 3.048365D-01 7005 MO Center= 1.0D-15, -1.2D-15, -7.7D-16, r^2= 1.9D+00 7006 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7007 ----- ------------ --------------- ----- ------------ --------------- 7008 38 1.284094 1 Xe dyz 35 -0.861074 1 Xe dxy 7009 36 -0.758464 1 Xe dxz 32 0.441489 1 Xe dyz 7010 34 -0.333085 1 Xe dxx 29 -0.296049 1 Xe dxy 7011 30 -0.260770 1 Xe dxz 37 0.203919 1 Xe dyy 7012 26 -0.157810 1 Xe dyz 7013 7014 Vector 37 Occ=0.000000D+00 E= 1.069221D+00 7015 MO Center= -9.7D-16, -6.9D-16, -7.8D-16, r^2= 2.7D+00 7016 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7017 ----- ------------ --------------- ----- ------------ --------------- 7018 6 5.625048 1 Xe s 34 -2.714094 1 Xe dxx 7019 37 -2.714094 1 Xe dyy 39 -2.714094 1 Xe dzz 7020 28 1.568100 1 Xe dxx 31 1.568100 1 Xe dyy 7021 33 1.568100 1 Xe dzz 5 -1.490420 1 Xe s 7022 4 1.397776 1 Xe s 2 -0.150176 1 Xe s 7023 7024 7025 Task times cpu: 2.3s wall: 2.3s 7026 7027 7028 NWChem Input Module 7029 ------------------- 7030 7031 7032 7033 NWChem DFT Module 7034 ----------------- 7035 7036 7037 7038 7039 Summary of "ao basis" -> "ao basis" (cartesian) 7040 ------------------------------------------------------------------------------ 7041 Tag Description Shells Functions and Types 7042 ---------------- ------------------------------ ------ --------------------- 7043 Xe user specified 14 39 6s5p3d 7044 7045 7046 Caching 1-el integrals 7047 7048 General Information 7049 ------------------- 7050 SCF calculation type: DFT 7051 Wavefunction type: closed shell. 7052 No. of atoms : 1 7053 No. of electrons : 54 7054 Alpha electrons : 27 7055 Beta electrons : 27 7056 Charge : 0 7057 Spin multiplicity: 1 7058 Use of symmetry is: off; symmetry adaption is: off 7059 Maximum number of iterations: 30 7060 AO basis - number of functions: 39 7061 number of shells: 14 7062 Convergence on energy requested: 1.00D-06 7063 Convergence on density requested: 1.00D-05 7064 Convergence on gradient requested: 5.00D-04 7065 7066 XC Information 7067 -------------- 7068 Slater Exchange Functional 1.000 local 7069 VWN V Correlation Functional 1.000 local 7070 7071 Grid Information 7072 ---------------- 7073 Grid used for XC integration: medium 7074 Radial quadrature: Mura-Knowles 7075 Angular quadrature: Lebedev. 7076 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 7077 --- ---------- --------- --------- --------- 7078 Xe 1.40 123 6.0 590 7079 Grid pruning is: on 7080 Number of quadrature shells: 123 7081 Spatial weights used: Erf1 7082 7083 Convergence Information 7084 ----------------------- 7085 Convergence aids based upon iterative change in 7086 total energy or number of iterations. 7087 Levelshifting, if invoked, occurs when the 7088 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 7089 DIIS, if invoked, will attempt to extrapolate 7090 using up to (NFOCK): 10 stored Fock matrices. 7091 7092 Damping( 0%) Levelshifting(0.5) DIIS 7093 --------------- ------------------- --------------- 7094 dE on: start ASAP start 7095 dE off: 2 iters 30 iters 30 iters 7096 7097 7098 Screening Tolerance Information 7099 ------------------------------- 7100 Density screening/tol_rho: 1.00D-10 7101 AO Gaussian exp screening on grid/accAOfunc: 14 7102 CD Gaussian exp screening on grid/accCDfunc: 20 7103 XC Gaussian exp screening on grid/accXCfunc: 20 7104 Schwarz screening/accCoul: 1.00D-08 7105 7106 ================================== 7107 === Current Density Functional === 7108 ================================== 7109 7110 0.40150000 Hartree-Fock Exchange 7111 1.00000000 SOGGA11-X Exchange (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) 7112 7113 Superposition of Atomic Density Guess 7114 ------------------------------------- 7115 7116 Sum of atomic energies: -7231.25406038 7117 7118 Non-variational initial energy 7119 ------------------------------ 7120 7121 Total energy = -7231.254059 7122 1-e energy = -9930.471514 7123 2-e energy = 2699.217456 7124 HOMO = -0.458186 7125 LUMO = 0.296206 7126 7127 Time after variat. SCF: 25.7 7128 Time prior to 1st pass: 25.7 7129 7130 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 7131 Record size in doubles = 12289 No. of grid_pts per rec = 3070 7132 Max. records in memory = 8 Max. recs in file = 253312716 7133 7134 7135 Memory utilization after 1st SCF pass: 7136 Heap Space remaining (MW): 13.00 13002926 7137 Stack Space remaining (MW): 13.11 13106904 7138 7139 convergence iter energy DeltaE RMS-Dens Diis-err time 7140 ---------------- ----- ----------------- --------- --------- --------- ------ 7141 d= 0,ls=0.0,diis 1 -7228.1550902234 -7.23D+03 9.40D-03 3.56D+00 26.0 7142 d= 0,ls=0.0,diis 2 -7228.1591896816 -4.10D-03 1.48D-03 7.85D-04 26.4 7143 d= 0,ls=0.0,diis 3 -7228.1592251967 -3.55D-05 4.78D-04 6.35D-05 26.7 7144 d= 0,ls=0.0,diis 4 -7228.1592334475 -8.25D-06 8.49D-05 2.51D-06 27.1 7145 d= 0,ls=0.0,diis 5 -7228.1592337855 -3.38D-07 3.65D-06 1.75D-09 27.4 7146 7147 7148 Total DFT energy = -7228.159233785524 7149 One electron energy = -9929.848142669622 7150 Coulomb energy = 2877.397357542690 7151 Exchange-Corr. energy = -175.708448658592 7152 Nuclear repulsion energy = 0.000000000000 7153 7154 Numeric. integr. density = 54.000000041246 7155 7156 Total iterative time = 1.8s 7157 7158 7159 7160 DFT Final Molecular Orbital Analysis 7161 ------------------------------------ 7162 7163 Vector 17 Occ=2.000000D+00 E=-5.431838D+00 7164 MO Center= 1.1D-12, -4.1D-15, 3.3D-17, r^2= 1.9D-01 7165 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7166 ----- ------------ --------------- ----- ------------ --------------- 7167 14 1.188580 1 Xe py 11 0.731109 1 Xe py 7168 8 -0.214459 1 Xe py 7169 7170 Vector 18 Occ=2.000000D+00 E=-5.431838D+00 7171 MO Center= 1.1D-12, 2.9D-15, -3.6D-16, r^2= 1.9D-01 7172 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7173 ----- ------------ --------------- ----- ------------ --------------- 7174 15 1.188580 1 Xe pz 12 0.731109 1 Xe pz 7175 9 -0.214459 1 Xe pz 7176 7177 Vector 19 Occ=2.000000D+00 E=-2.468588D+00 7178 MO Center= -1.4D-12, -1.0D-15, 2.0D-17, r^2= 2.5D-01 7179 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7180 ----- ------------ --------------- ----- ------------ --------------- 7181 28 1.077516 1 Xe dxx 31 -0.541577 1 Xe dyy 7182 33 -0.535939 1 Xe dzz 22 -0.431053 1 Xe dxx 7183 25 0.216654 1 Xe dyy 27 0.214399 1 Xe dzz 7184 7185 Vector 20 Occ=2.000000D+00 E=-2.468588D+00 7186 MO Center= -1.0D-12, -3.1D-15, -8.9D-18, r^2= 2.5D-01 7187 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7188 ----- ------------ --------------- ----- ------------ --------------- 7189 29 1.866315 1 Xe dxy 23 -0.746607 1 Xe dxy 7190 7191 Vector 21 Occ=2.000000D+00 E=-2.468588D+00 7192 MO Center= -1.0D-12, -8.9D-18, -2.5D-17, r^2= 2.5D-01 7193 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7194 ----- ------------ --------------- ----- ------------ --------------- 7195 30 1.866315 1 Xe dxz 24 -0.746607 1 Xe dxz 7196 7197 Vector 22 Occ=2.000000D+00 E=-2.468588D+00 7198 MO Center= -1.2D-17, -3.1D-15, -2.5D-16, r^2= 2.5D-01 7199 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7200 ----- ------------ --------------- ----- ------------ --------------- 7201 31 0.931407 1 Xe dyy 33 -0.934662 1 Xe dzz 7202 25 -0.372603 1 Xe dyy 27 0.373905 1 Xe dzz 7203 7204 Vector 23 Occ=2.000000D+00 E=-2.468588D+00 7205 MO Center= 3.2D-20, -4.3D-15, -2.0D-16, r^2= 2.5D-01 7206 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7207 ----- ------------ --------------- ----- ------------ --------------- 7208 32 1.866077 1 Xe dyz 26 -0.746512 1 Xe dyz 7209 7210 Vector 24 Occ=2.000000D+00 E=-7.603402D-01 7211 MO Center= 7.4D-12, 6.6D-14, -7.2D-16, r^2= 1.2D+00 7212 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7213 ----- ------------ --------------- ----- ------------ --------------- 7214 5 0.697157 1 Xe s 4 0.571069 1 Xe s 7215 6 -0.511859 1 Xe s 3 -0.282538 1 Xe s 7216 7217 Vector 25 Occ=2.000000D+00 E=-3.472615D-01 7218 MO Center= 8.8D-13, 2.9D-13, 1.2D-15, r^2= 1.8D+00 7219 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7220 ----- ------------ --------------- ----- ------------ --------------- 7221 17 0.922350 1 Xe py 14 0.553097 1 Xe py 7222 20 0.258668 1 Xe py 11 0.249902 1 Xe py 7223 7224 Vector 26 Occ=2.000000D+00 E=-3.472615D-01 7225 MO Center= 9.3D-13, 1.3D-15, 1.3D-15, r^2= 1.8D+00 7226 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7227 ----- ------------ --------------- ----- ------------ --------------- 7228 18 0.922350 1 Xe pz 15 0.553097 1 Xe pz 7229 21 0.258668 1 Xe pz 12 0.249902 1 Xe pz 7230 7231 Vector 27 Occ=2.000000D+00 E=-3.472615D-01 7232 MO Center= -1.1D-12, -2.1D-14, 8.8D-15, r^2= 1.8D+00 7233 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7234 ----- ------------ --------------- ----- ------------ --------------- 7235 16 0.922360 1 Xe px 13 0.553104 1 Xe px 7236 19 0.258671 1 Xe px 10 0.249905 1 Xe px 7237 7238 Vector 28 Occ=0.000000D+00 E= 1.959390D-01 7239 MO Center= -1.5D-09, 4.8D-11, -6.8D-14, r^2= 4.3D+00 7240 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7241 ----- ------------ --------------- ----- ------------ --------------- 7242 6 5.120247 1 Xe s 5 1.703653 1 Xe s 7243 34 -1.313467 1 Xe dxx 37 -1.313467 1 Xe dyy 7244 39 -1.313467 1 Xe dzz 4 0.789742 1 Xe s 7245 28 0.712757 1 Xe dxx 31 0.712757 1 Xe dyy 7246 33 0.712757 1 Xe dzz 3 -0.389389 1 Xe s 7247 7248 Vector 29 Occ=0.000000D+00 E= 2.468236D-01 7249 MO Center= -2.9D-12, -4.7D-11, 2.5D-15, r^2= 5.0D+00 7250 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7251 ----- ------------ --------------- ----- ------------ --------------- 7252 20 -1.335196 1 Xe py 17 1.231689 1 Xe py 7253 14 0.499967 1 Xe py 11 0.214169 1 Xe py 7254 7255 Vector 30 Occ=0.000000D+00 E= 2.468236D-01 7256 MO Center= -2.9D-12, -2.0D-14, -3.2D-14, r^2= 5.0D+00 7257 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7258 ----- ------------ --------------- ----- ------------ --------------- 7259 21 -1.335196 1 Xe pz 18 1.231689 1 Xe pz 7260 15 0.499967 1 Xe pz 12 0.214169 1 Xe pz 7261 7262 Vector 31 Occ=0.000000D+00 E= 2.468236D-01 7263 MO Center= 1.5D-09, -3.0D-14, 8.9D-14, r^2= 5.0D+00 7264 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7265 ----- ------------ --------------- ----- ------------ --------------- 7266 19 -1.335196 1 Xe px 16 1.231689 1 Xe px 7267 13 0.499967 1 Xe px 10 0.214169 1 Xe px 7268 7269 Vector 32 Occ=0.000000D+00 E= 3.769252D-01 7270 MO Center= 2.5D-12, 1.4D-14, -2.2D-15, r^2= 1.9D+00 7271 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7272 ----- ------------ --------------- ----- ------------ --------------- 7273 34 1.049443 1 Xe dxx 37 -0.532484 1 Xe dyy 7274 39 -0.516959 1 Xe dzz 28 0.358608 1 Xe dxx 7275 31 -0.181956 1 Xe dyy 33 -0.176651 1 Xe dzz 7276 7277 Vector 33 Occ=0.000000D+00 E= 3.769252D-01 7278 MO Center= 1.9D-12, 1.3D-14, 5.6D-16, r^2= 1.9D+00 7279 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7280 ----- ------------ --------------- ----- ------------ --------------- 7281 35 1.816625 1 Xe dxy 29 0.620763 1 Xe dxy 7282 23 -0.220956 1 Xe dxy 7283 7284 Vector 34 Occ=0.000000D+00 E= 3.769252D-01 7285 MO Center= 1.9D-12, 9.0D-17, -7.0D-16, r^2= 1.9D+00 7286 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7287 ----- ------------ --------------- ----- ------------ --------------- 7288 36 1.816625 1 Xe dxz 30 0.620764 1 Xe dxz 7289 24 -0.220956 1 Xe dxz 7290 7291 Vector 35 Occ=0.000000D+00 E= 3.769252D-01 7292 MO Center= 8.4D-17, 2.2D-14, 4.4D-15, r^2= 1.9D+00 7293 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7294 ----- ------------ --------------- ----- ------------ --------------- 7295 38 1.111768 1 Xe dyz 39 -0.722600 1 Xe dzz 7296 37 0.715473 1 Xe dyy 32 0.379905 1 Xe dyz 7297 33 -0.246922 1 Xe dzz 31 0.244486 1 Xe dyy 7298 7299 Vector 36 Occ=0.000000D+00 E= 3.769252D-01 7300 MO Center= 7.9D-17, 2.6D-14, -4.5D-15, r^2= 1.9D+00 7301 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7302 ----- ------------ --------------- ----- ------------ --------------- 7303 38 1.438127 1 Xe dyz 39 0.558582 1 Xe dzz 7304 37 -0.553146 1 Xe dyy 32 0.491426 1 Xe dyz 7305 33 0.190874 1 Xe dzz 31 -0.189017 1 Xe dyy 7306 26 -0.174919 1 Xe dyz 7307 7308 Vector 37 Occ=0.000000D+00 E= 1.242301D+00 7309 MO Center= 2.9D-11, -1.0D-12, 4.2D-16, r^2= 2.7D+00 7310 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7311 ----- ------------ --------------- ----- ------------ --------------- 7312 6 5.700497 1 Xe s 34 -2.728234 1 Xe dxx 7313 37 -2.728234 1 Xe dyy 39 -2.728234 1 Xe dzz 7314 28 1.555950 1 Xe dxx 31 1.555950 1 Xe dyy 7315 33 1.555950 1 Xe dzz 5 -1.454449 1 Xe s 7316 4 1.362596 1 Xe s 2 -0.150772 1 Xe s 7317 7318 7319 Task times cpu: 2.2s wall: 2.2s 7320 7321 7322 NWChem Input Module 7323 ------------------- 7324 7325 7326 7327 NWChem DFT Module 7328 ----------------- 7329 7330 7331 7332 7333 Summary of "ao basis" -> "ao basis" (cartesian) 7334 ------------------------------------------------------------------------------ 7335 Tag Description Shells Functions and Types 7336 ---------------- ------------------------------ ------ --------------------- 7337 Xe user specified 14 39 6s5p3d 7338 7339 7340 Caching 1-el integrals 7341 7342 General Information 7343 ------------------- 7344 SCF calculation type: DFT 7345 Wavefunction type: closed shell. 7346 No. of atoms : 1 7347 No. of electrons : 54 7348 Alpha electrons : 27 7349 Beta electrons : 27 7350 Charge : 0 7351 Spin multiplicity: 1 7352 Use of symmetry is: off; symmetry adaption is: off 7353 Maximum number of iterations: 30 7354 AO basis - number of functions: 39 7355 number of shells: 14 7356 Convergence on energy requested: 1.00D-06 7357 Convergence on density requested: 1.00D-05 7358 Convergence on gradient requested: 5.00D-04 7359 7360 XC Information 7361 -------------- 7362 Slater Exchange Functional 1.000 local 7363 VWN V Correlation Functional 1.000 local 7364 7365 Grid Information 7366 ---------------- 7367 Grid used for XC integration: medium 7368 Radial quadrature: Mura-Knowles 7369 Angular quadrature: Lebedev. 7370 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 7371 --- ---------- --------- --------- --------- 7372 Xe 1.40 123 6.0 590 7373 Grid pruning is: on 7374 Number of quadrature shells: 123 7375 Spatial weights used: Erf1 7376 7377 Convergence Information 7378 ----------------------- 7379 Convergence aids based upon iterative change in 7380 total energy or number of iterations. 7381 Levelshifting, if invoked, occurs when the 7382 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 7383 DIIS, if invoked, will attempt to extrapolate 7384 using up to (NFOCK): 10 stored Fock matrices. 7385 7386 Damping( 0%) Levelshifting(0.5) DIIS 7387 --------------- ------------------- --------------- 7388 dE on: start ASAP start 7389 dE off: 2 iters 30 iters 30 iters 7390 7391 7392 Screening Tolerance Information 7393 ------------------------------- 7394 Density screening/tol_rho: 1.00D-10 7395 AO Gaussian exp screening on grid/accAOfunc: 14 7396 CD Gaussian exp screening on grid/accCDfunc: 20 7397 XC Gaussian exp screening on grid/accXCfunc: 20 7398 Schwarz screening/accCoul: 1.00D-08 7399 7400 ================================== 7401 === Current Density Functional === 7402 ================================== 7403 7404 1.00000000 revPBE Exchange (Y Zhang, W Yang, Phys.Rev.Lett. 80, 890 (1998) doi:10.1103/PhysRevLett.80.890) 7405 7406 Superposition of Atomic Density Guess 7407 ------------------------------------- 7408 7409 Sum of atomic energies: -7231.25406038 7410 7411 Non-variational initial energy 7412 ------------------------------ 7413 7414 Total energy = -7231.254059 7415 1-e energy = -9930.471514 7416 2-e energy = 2699.217456 7417 HOMO = -0.458186 7418 LUMO = 0.296206 7419 7420 Time after variat. SCF: 27.8 7421 Time prior to 1st pass: 27.8 7422 7423 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 7424 Record size in doubles = 12289 No. of grid_pts per rec = 3070 7425 Max. records in memory = 8 Max. recs in file = 253312716 7426 7427 7428 Memory utilization after 1st SCF pass: 7429 Heap Space remaining (MW): 13.00 13002926 7430 Stack Space remaining (MW): 13.11 13106904 7431 7432 convergence iter energy DeltaE RMS-Dens Diis-err time 7433 ---------------- ----- ----------------- --------- --------- --------- ------ 7434 d= 0,ls=0.0,diis 1 -7230.7060030002 -7.23D+03 1.35D-02 3.48D+00 28.2 7435 d= 0,ls=0.0,diis 2 -7230.7121296813 -6.13D-03 1.63D-03 1.56D-03 28.5 7436 d= 0,ls=0.0,diis 3 -7230.7121412035 -1.15D-05 8.09D-04 1.18D-04 28.8 7437 d= 0,ls=0.0,diis 4 -7230.7121555162 -1.43D-05 2.34D-04 1.60D-05 29.1 7438 d= 0,ls=0.0,diis 5 -7230.7121582592 -2.74D-06 7.87D-06 1.45D-08 29.4 7439 d= 0,ls=0.0,diis 6 -7230.7121582625 -3.31D-09 1.56D-08 6.34D-14 29.7 7440 7441 7442 Total DFT energy = -7230.712158262504 7443 One electron energy = -9929.978100761160 7444 Coulomb energy = 2877.526265890171 7445 Exchange-Corr. energy = -178.260323391514 7446 Nuclear repulsion energy = 0.000000000000 7447 7448 Numeric. integr. density = 54.000000040971 7449 7450 Total iterative time = 1.8s 7451 7452 7453 7454 DFT Final Molecular Orbital Analysis 7455 ------------------------------------ 7456 7457 Vector 17 Occ=2.000000D+00 E=-5.043689D+00 7458 MO Center= 3.8D-17, -8.2D-16, 7.1D-16, r^2= 1.9D-01 7459 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7460 ----- ------------ --------------- ----- ------------ --------------- 7461 15 1.030050 1 Xe pz 12 0.634487 1 Xe pz 7462 14 -0.591270 1 Xe py 11 -0.364209 1 Xe py 7463 9 -0.186192 1 Xe pz 7464 7465 Vector 18 Occ=2.000000D+00 E=-5.043689D+00 7466 MO Center= 4.9D-16, 1.5D-16, -3.8D-16, r^2= 1.9D-01 7467 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7468 ----- ------------ --------------- ----- ------------ --------------- 7469 13 1.090432 1 Xe px 10 0.671682 1 Xe px 7470 14 -0.388789 1 Xe py 15 -0.268815 1 Xe pz 7471 11 -0.239485 1 Xe py 7 -0.197106 1 Xe px 7472 12 -0.165584 1 Xe pz 7473 7474 Vector 19 Occ=2.000000D+00 E=-2.251213D+00 7475 MO Center= -6.0D-17, 2.8D-16, 1.2D-16, r^2= 2.5D-01 7476 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7477 ----- ------------ --------------- ----- ------------ --------------- 7478 31 1.029705 1 Xe dyy 33 -0.783744 1 Xe dzz 7479 25 -0.413001 1 Xe dyy 27 0.314349 1 Xe dzz 7480 28 -0.245960 1 Xe dxx 7481 7482 Vector 20 Occ=2.000000D+00 E=-2.251213D+00 7483 MO Center= -3.2D-16, -6.8D-17, -1.7D-16, r^2= 2.5D-01 7484 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7485 ----- ------------ --------------- ----- ------------ --------------- 7486 28 1.041799 1 Xe dxx 33 -0.734721 1 Xe dzz 7487 22 -0.417852 1 Xe dxx 31 -0.307079 1 Xe dyy 7488 27 0.294687 1 Xe dzz 29 -0.156448 1 Xe dxy 7489 7490 Vector 21 Occ=2.000000D+00 E=-2.251213D+00 7491 MO Center= 4.2D-16, -2.5D-16, 3.4D-17, r^2= 2.5D-01 7492 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7493 ----- ------------ --------------- ----- ------------ --------------- 7494 29 1.802625 1 Xe dxy 23 -0.723009 1 Xe dxy 7495 30 -0.444617 1 Xe dxz 24 0.178330 1 Xe dxz 7496 7497 Vector 22 Occ=2.000000D+00 E=-2.251213D+00 7498 MO Center= 1.0D-17, 1.1D-16, -6.4D-16, r^2= 2.5D-01 7499 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7500 ----- ------------ --------------- ----- ------------ --------------- 7501 32 -1.364504 1 Xe dyz 30 1.250123 1 Xe dxz 7502 26 0.547284 1 Xe dyz 24 -0.501407 1 Xe dxz 7503 29 0.235148 1 Xe dxy 7504 7505 Vector 23 Occ=2.000000D+00 E=-2.251213D+00 7506 MO Center= 7.1D-17, -2.4D-16, 6.5D-16, r^2= 2.5D-01 7507 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7508 ----- ------------ --------------- ----- ------------ --------------- 7509 30 1.307030 1 Xe dxz 32 1.264669 1 Xe dyz 7510 24 -0.524232 1 Xe dxz 26 -0.507242 1 Xe dyz 7511 29 0.382177 1 Xe dxy 23 -0.153286 1 Xe dxy 7512 7513 Vector 24 Occ=2.000000D+00 E=-6.258889D-01 7514 MO Center= 3.0D-16, -9.4D-17, -9.1D-16, r^2= 1.2D+00 7515 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7516 ----- ------------ --------------- ----- ------------ --------------- 7517 5 0.695095 1 Xe s 4 0.621195 1 Xe s 7518 6 -0.452687 1 Xe s 3 -0.286722 1 Xe s 7519 7520 Vector 25 Occ=2.000000D+00 E=-2.672778D-01 7521 MO Center= 3.7D-14, -3.4D-14, 8.1D-16, r^2= 1.8D+00 7522 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7523 ----- ------------ --------------- ----- ------------ --------------- 7524 16 0.643906 1 Xe px 17 -0.613158 1 Xe py 7525 13 0.386098 1 Xe px 14 -0.367661 1 Xe py 7526 18 -0.248313 1 Xe pz 19 0.179811 1 Xe px 7527 10 0.174777 1 Xe px 20 -0.171225 1 Xe py 7528 11 -0.166431 1 Xe py 7529 7530 Vector 26 Occ=2.000000D+00 E=-2.672778D-01 7531 MO Center= 1.0D-15, 3.0D-15, -1.1D-16, r^2= 1.8D+00 7532 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7533 ----- ------------ --------------- ----- ------------ --------------- 7534 18 0.656794 1 Xe pz 17 -0.577126 1 Xe py 7535 15 0.393826 1 Xe pz 14 -0.346055 1 Xe py 7536 16 -0.296283 1 Xe px 21 0.183410 1 Xe pz 7537 12 0.178276 1 Xe pz 13 -0.177657 1 Xe px 7538 20 -0.161163 1 Xe py 11 -0.156651 1 Xe py 7539 7540 Vector 27 Occ=2.000000D+00 E=-2.672778D-01 7541 MO Center= -5.3D-15, 1.7D-15, 1.2D-16, r^2= 1.8D+00 7542 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7543 ----- ------------ --------------- ----- ------------ --------------- 7544 18 0.599331 1 Xe pz 16 0.591471 1 Xe px 7545 17 0.378418 1 Xe py 15 0.359370 1 Xe pz 7546 13 0.354657 1 Xe px 14 0.226906 1 Xe py 7547 21 0.167364 1 Xe pz 19 0.165169 1 Xe px 7548 12 0.162678 1 Xe pz 10 0.160545 1 Xe px 7549 7550 Vector 28 Occ=0.000000D+00 E= 1.720231D-01 7551 MO Center= -1.5D-14, -1.4D-13, 5.7D-14, r^2= 4.2D+00 7552 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7553 ----- ------------ --------------- ----- ------------ --------------- 7554 6 4.962589 1 Xe s 5 1.735201 1 Xe s 7555 34 -1.236734 1 Xe dxx 37 -1.236734 1 Xe dyy 7556 39 -1.236734 1 Xe dzz 4 0.752874 1 Xe s 7557 28 0.672219 1 Xe dxx 31 0.672219 1 Xe dyy 7558 33 0.672219 1 Xe dzz 3 -0.389450 1 Xe s 7559 7560 Vector 29 Occ=0.000000D+00 E= 2.048858D-01 7561 MO Center= 2.9D-14, 5.0D-15, -6.1D-14, r^2= 5.0D+00 7562 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7563 ----- ------------ --------------- ----- ------------ --------------- 7564 21 -1.198623 1 Xe pz 18 1.105017 1 Xe pz 7565 19 0.482495 1 Xe px 15 0.448706 1 Xe pz 7566 16 -0.444814 1 Xe px 20 0.337197 1 Xe py 7567 17 -0.310864 1 Xe py 12 0.192600 1 Xe pz 7568 13 -0.180622 1 Xe px 7569 7570 Vector 30 Occ=0.000000D+00 E= 2.048858D-01 7571 MO Center= 4.8D-14, 8.1D-14, 3.9D-14, r^2= 5.0D+00 7572 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7573 ----- ------------ --------------- ----- ------------ --------------- 7574 20 -1.111178 1 Xe py 17 1.024401 1 Xe py 7575 19 -0.523881 1 Xe px 21 -0.523481 1 Xe pz 7576 16 0.482969 1 Xe px 18 0.482600 1 Xe pz 7577 14 0.415971 1 Xe py 13 0.196115 1 Xe px 7578 15 0.195966 1 Xe pz 11 0.178549 1 Xe py 7579 7580 Vector 31 Occ=0.000000D+00 E= 2.048858D-01 7581 MO Center= -1.2D-13, 7.6D-14, 1.4D-14, r^2= 5.0D+00 7582 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7583 ----- ------------ --------------- ----- ------------ --------------- 7584 19 -1.129579 1 Xe px 16 1.041364 1 Xe px 7585 20 0.659380 1 Xe py 17 -0.607885 1 Xe py 7586 13 0.422859 1 Xe px 21 -0.269204 1 Xe pz 7587 18 0.248181 1 Xe pz 14 -0.246840 1 Xe py 7588 10 0.181506 1 Xe px 7589 7590 Vector 32 Occ=0.000000D+00 E= 3.058874D-01 7591 MO Center= 1.1D-14, -6.0D-16, 6.2D-16, r^2= 1.9D+00 7592 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7593 ----- ------------ --------------- ----- ------------ --------------- 7594 36 1.797557 1 Xe dxz 30 0.615236 1 Xe dxz 7595 24 -0.219539 1 Xe dxz 7596 7597 Vector 33 Occ=0.000000D+00 E= 3.058874D-01 7598 MO Center= 1.9D-14, 5.2D-15, -6.5D-14, r^2= 1.9D+00 7599 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7600 ----- ------------ --------------- ----- ------------ --------------- 7601 39 0.922641 1 Xe dzz 35 0.670092 1 Xe dxy 7602 34 -0.584413 1 Xe dxx 38 -0.486126 1 Xe dyz 7603 37 -0.338228 1 Xe dyy 33 0.315785 1 Xe dzz 7604 29 0.229347 1 Xe dxy 28 -0.200023 1 Xe dxx 7605 32 -0.166383 1 Xe dyz 7606 7607 Vector 34 Occ=0.000000D+00 E= 3.058874D-01 7608 MO Center= 8.4D-15, 1.0D-14, -8.0D-16, r^2= 1.9D+00 7609 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7610 ----- ------------ --------------- ----- ------------ --------------- 7611 37 0.965959 1 Xe dyy 34 -0.778096 1 Xe dxx 7612 38 -0.356139 1 Xe dyz 31 0.330611 1 Xe dyy 7613 28 -0.266313 1 Xe dxx 39 -0.187864 1 Xe dzz 7614 7615 Vector 35 Occ=0.000000D+00 E= 3.058874D-01 7616 MO Center= -2.9D-15, -1.2D-14, 2.1D-14, r^2= 1.9D+00 7617 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7618 ----- ------------ --------------- ----- ------------ --------------- 7619 35 1.395040 1 Xe dxy 38 -0.801870 1 Xe dyz 7620 29 0.477470 1 Xe dxy 39 -0.456064 1 Xe dzz 7621 34 0.322716 1 Xe dxx 32 -0.274450 1 Xe dyz 7622 36 -0.234956 1 Xe dxz 23 -0.170379 1 Xe dxy 7623 33 -0.156094 1 Xe dzz 7624 7625 Vector 36 Occ=0.000000D+00 E= 3.058874D-01 7626 MO Center= -5.0D-15, 6.7D-15, -4.4D-15, r^2= 1.9D+00 7627 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7628 ----- ------------ --------------- ----- ------------ --------------- 7629 38 1.512747 1 Xe dyz 35 0.932716 1 Xe dxy 7630 32 0.517756 1 Xe dyz 29 0.319234 1 Xe dxy 7631 34 -0.192460 1 Xe dxx 37 0.187297 1 Xe dyy 7632 26 -0.184754 1 Xe dyz 7633 7634 Vector 37 Occ=0.000000D+00 E= 1.150899D+00 7635 MO Center= -3.5D-15, 3.0D-15, -1.4D-15, r^2= 2.8D+00 7636 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7637 ----- ------------ --------------- ----- ------------ --------------- 7638 6 5.813424 1 Xe s 34 -2.744531 1 Xe dxx 7639 37 -2.744531 1 Xe dyy 39 -2.744531 1 Xe dzz 7640 28 1.507117 1 Xe dxx 31 1.507117 1 Xe dyy 7641 33 1.507117 1 Xe dzz 5 -1.356134 1 Xe s 7642 4 1.258465 1 Xe s 2 -0.153697 1 Xe s 7643 7644 7645 Task times cpu: 2.2s wall: 2.2s 7646 7647 7648 NWChem Input Module 7649 ------------------- 7650 7651 7652 7653 NWChem DFT Module 7654 ----------------- 7655 7656 7657 7658 7659 Summary of "ao basis" -> "ao basis" (cartesian) 7660 ------------------------------------------------------------------------------ 7661 Tag Description Shells Functions and Types 7662 ---------------- ------------------------------ ------ --------------------- 7663 Xe user specified 14 39 6s5p3d 7664 7665 7666 Caching 1-el integrals 7667 7668 General Information 7669 ------------------- 7670 SCF calculation type: DFT 7671 Wavefunction type: closed shell. 7672 No. of atoms : 1 7673 No. of electrons : 54 7674 Alpha electrons : 27 7675 Beta electrons : 27 7676 Charge : 0 7677 Spin multiplicity: 1 7678 Use of symmetry is: off; symmetry adaption is: off 7679 Maximum number of iterations: 30 7680 AO basis - number of functions: 39 7681 number of shells: 14 7682 Convergence on energy requested: 1.00D-06 7683 Convergence on density requested: 1.00D-05 7684 Convergence on gradient requested: 5.00D-04 7685 7686 XC Information 7687 -------------- 7688 Slater Exchange Functional 1.000 local 7689 VWN V Correlation Functional 1.000 local 7690 7691 Grid Information 7692 ---------------- 7693 Grid used for XC integration: medium 7694 Radial quadrature: Mura-Knowles 7695 Angular quadrature: Lebedev. 7696 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 7697 --- ---------- --------- --------- --------- 7698 Xe 1.40 123 6.0 590 7699 Grid pruning is: on 7700 Number of quadrature shells: 123 7701 Spatial weights used: Erf1 7702 7703 Convergence Information 7704 ----------------------- 7705 Convergence aids based upon iterative change in 7706 total energy or number of iterations. 7707 Levelshifting, if invoked, occurs when the 7708 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 7709 DIIS, if invoked, will attempt to extrapolate 7710 using up to (NFOCK): 10 stored Fock matrices. 7711 7712 Damping( 0%) Levelshifting(0.5) DIIS 7713 --------------- ------------------- --------------- 7714 dE on: start ASAP start 7715 dE off: 2 iters 30 iters 30 iters 7716 7717 7718 Screening Tolerance Information 7719 ------------------------------- 7720 Density screening/tol_rho: 1.00D-10 7721 AO Gaussian exp screening on grid/accAOfunc: 14 7722 CD Gaussian exp screening on grid/accCDfunc: 20 7723 XC Gaussian exp screening on grid/accXCfunc: 20 7724 Schwarz screening/accCoul: 1.00D-08 7725 7726 ================================== 7727 === Current Density Functional === 7728 ================================== 7729 7730 1.00000000 RPBE Exchange (B Hammer, LB Hanssen, JK Norskov, Phys.Rev.B 59, 7413 (1999) doi:10.1103/PhysRevB.59.7413) 7731 7732 Superposition of Atomic Density Guess 7733 ------------------------------------- 7734 7735 Sum of atomic energies: -7231.25406038 7736 7737 Non-variational initial energy 7738 ------------------------------ 7739 7740 Total energy = -7231.254059 7741 1-e energy = -9930.471514 7742 2-e energy = 2699.217456 7743 HOMO = -0.458186 7744 LUMO = 0.296206 7745 7746 Time after variat. SCF: 30.1 7747 Time prior to 1st pass: 30.1 7748 7749 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 7750 Record size in doubles = 12289 No. of grid_pts per rec = 3070 7751 Max. records in memory = 8 Max. recs in file = 253312716 7752 7753 7754 Memory utilization after 1st SCF pass: 7755 Heap Space remaining (MW): 13.00 13002926 7756 Stack Space remaining (MW): 13.11 13106904 7757 7758 convergence iter energy DeltaE RMS-Dens Diis-err time 7759 ---------------- ----- ----------------- --------- --------- --------- ------ 7760 d= 0,ls=0.0,diis 1 -7230.7941675356 -7.23D+03 1.34D-02 3.33D+00 30.4 7761 d= 0,ls=0.0,diis 2 -7230.8001809434 -6.01D-03 2.01D-03 1.66D-03 30.7 7762 d= 0,ls=0.0,diis 3 -7230.8001956206 -1.47D-05 1.03D-03 2.10D-04 31.0 7763 d= 0,ls=0.0,diis 4 -7230.8002246212 -2.90D-05 2.45D-04 1.73D-05 31.3 7764 d= 0,ls=0.0,diis 5 -7230.8002276457 -3.02D-06 7.24D-06 1.20D-08 31.6 7765 d= 0,ls=0.0,diis 6 -7230.8002276485 -2.80D-09 2.24D-08 1.07D-13 31.9 7766 7767 7768 Total DFT energy = -7230.800227648512 7769 One electron energy = -9929.920812470587 7770 Coulomb energy = 2877.468147908507 7771 Exchange-Corr. energy = -178.347563086432 7772 Nuclear repulsion energy = 0.000000000000 7773 7774 Numeric. integr. density = 54.000000041322 7775 7776 Total iterative time = 1.8s 7777 7778 7779 7780 DFT Final Molecular Orbital Analysis 7781 ------------------------------------ 7782 7783 Vector 17 Occ=2.000000D+00 E=-5.045069D+00 7784 MO Center= 9.1D-16, 2.4D-16, 1.4D-16, r^2= 1.9D-01 7785 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7786 ----- ------------ --------------- ----- ------------ --------------- 7787 14 0.961607 1 Xe py 13 -0.697305 1 Xe px 7788 11 0.592289 1 Xe py 10 -0.429496 1 Xe px 7789 8 -0.173805 1 Xe py 7790 7791 Vector 18 Occ=2.000000D+00 E=-5.045069D+00 7792 MO Center= -2.2D-17, -3.3D-16, 1.3D-15, r^2= 1.9D-01 7793 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7794 ----- ------------ --------------- ----- ------------ --------------- 7795 15 1.174370 1 Xe pz 12 0.723337 1 Xe pz 7796 9 -0.212261 1 Xe pz 7797 7798 Vector 19 Occ=2.000000D+00 E=-2.252111D+00 7799 MO Center= -8.6D-17, -3.1D-16, -4.9D-17, r^2= 2.5D-01 7800 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7801 ----- ------------ --------------- ----- ------------ --------------- 7802 29 1.579730 1 Xe dxy 23 -0.633569 1 Xe dxy 7803 31 -0.563490 1 Xe dyy 33 0.338869 1 Xe dzz 7804 25 0.225994 1 Xe dyy 28 0.224621 1 Xe dxx 7805 7806 Vector 20 Occ=2.000000D+00 E=-2.252111D+00 7807 MO Center= 3.5D-16, 6.3D-16, -5.6D-16, r^2= 2.5D-01 7808 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7809 ----- ------------ --------------- ----- ------------ --------------- 7810 33 0.939624 1 Xe dzz 29 -0.810762 1 Xe dxy 7811 31 -0.664752 1 Xe dyy 27 -0.376848 1 Xe dzz 7812 23 0.325166 1 Xe dxy 28 -0.274872 1 Xe dxx 7813 25 0.266607 1 Xe dyy 30 0.151909 1 Xe dxz 7814 7815 Vector 21 Occ=2.000000D+00 E=-2.252111D+00 7816 MO Center= -4.7D-17, -6.1D-16, 2.6D-17, r^2= 2.5D-01 7817 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7818 ----- ------------ --------------- ----- ------------ --------------- 7819 28 1.014088 1 Xe dxx 31 -0.620509 1 Xe dyy 7820 29 -0.572483 1 Xe dxy 22 -0.406712 1 Xe dxx 7821 33 -0.393579 1 Xe dzz 25 0.248863 1 Xe dyy 7822 23 0.229601 1 Xe dxy 27 0.157850 1 Xe dzz 7823 7824 Vector 22 Occ=2.000000D+00 E=-2.252111D+00 7825 MO Center= 3.5D-16, -1.3D-17, 2.6D-16, r^2= 2.5D-01 7826 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7827 ----- ------------ --------------- ----- ------------ --------------- 7828 30 1.853029 1 Xe dxz 24 -0.743179 1 Xe dxz 7829 7830 Vector 23 Occ=2.000000D+00 E=-2.252111D+00 7831 MO Center= -4.3D-17, 5.7D-16, -4.7D-16, r^2= 2.5D-01 7832 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7833 ----- ------------ --------------- ----- ------------ --------------- 7834 32 1.861126 1 Xe dyz 26 -0.746427 1 Xe dyz 7835 7836 Vector 24 Occ=2.000000D+00 E=-6.259506D-01 7837 MO Center= -8.9D-16, -1.2D-15, -3.3D-16, r^2= 1.2D+00 7838 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7839 ----- ------------ --------------- ----- ------------ --------------- 7840 5 0.696174 1 Xe s 4 0.619036 1 Xe s 7841 6 -0.451098 1 Xe s 3 -0.286605 1 Xe s 7842 7843 Vector 25 Occ=2.000000D+00 E=-2.674405D-01 7844 MO Center= 3.6D-16, -1.4D-15, -2.1D-16, r^2= 1.8D+00 7845 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7846 ----- ------------ --------------- ----- ------------ --------------- 7847 16 0.859275 1 Xe px 13 0.515339 1 Xe px 7848 17 -0.321247 1 Xe py 19 0.241243 1 Xe px 7849 10 0.233267 1 Xe px 14 -0.192664 1 Xe py 7850 7851 Vector 26 Occ=2.000000D+00 E=-2.674405D-01 7852 MO Center= 1.6D-15, 3.7D-15, -7.1D-15, r^2= 1.8D+00 7853 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7854 ----- ------------ --------------- ----- ------------ --------------- 7855 17 0.859564 1 Xe py 14 0.515512 1 Xe py 7856 16 0.328129 1 Xe px 20 0.241324 1 Xe py 7857 11 0.233345 1 Xe py 13 0.196791 1 Xe px 7858 7859 Vector 27 Occ=2.000000D+00 E=-2.674405D-01 7860 MO Center= 1.4D-14, 7.7D-15, 2.3D-14, r^2= 1.8D+00 7861 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7862 ----- ------------ --------------- ----- ------------ --------------- 7863 18 0.915264 1 Xe pz 15 0.548917 1 Xe pz 7864 21 0.256961 1 Xe pz 12 0.248466 1 Xe pz 7865 7866 Vector 28 Occ=0.000000D+00 E= 1.711009D-01 7867 MO Center= 1.9D-14, -1.0D-13, -2.7D-14, r^2= 4.2D+00 7868 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7869 ----- ------------ --------------- ----- ------------ --------------- 7870 6 4.982083 1 Xe s 5 1.727886 1 Xe s 7871 34 -1.246236 1 Xe dxx 37 -1.246236 1 Xe dyy 7872 39 -1.246236 1 Xe dzz 4 0.764162 1 Xe s 7873 28 0.680964 1 Xe dxx 31 0.680964 1 Xe dyy 7874 33 0.680964 1 Xe dzz 3 -0.389362 1 Xe s 7875 7876 Vector 29 Occ=0.000000D+00 E= 2.017084D-01 7877 MO Center= 4.8D-15, 1.0D-13, -9.7D-15, r^2= 5.0D+00 7878 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7879 ----- ------------ --------------- ----- ------------ --------------- 7880 20 -1.329701 1 Xe py 17 1.226810 1 Xe py 7881 14 0.498245 1 Xe py 11 0.213854 1 Xe py 7882 7883 Vector 30 Occ=0.000000D+00 E= 2.017084D-01 7884 MO Center= 2.7D-15, 2.5D-15, 3.4D-14, r^2= 5.0D+00 7885 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7886 ----- ------------ --------------- ----- ------------ --------------- 7887 21 -1.316911 1 Xe pz 18 1.215011 1 Xe pz 7888 15 0.493453 1 Xe pz 12 0.211797 1 Xe pz 7889 19 -0.196414 1 Xe px 16 0.181216 1 Xe px 7890 7891 Vector 31 Occ=0.000000D+00 E= 2.017084D-01 7892 MO Center= -3.3D-14, -3.3D-15, 1.8D-14, r^2= 5.0D+00 7893 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7894 ----- ------------ --------------- ----- ------------ --------------- 7895 19 -1.319537 1 Xe px 16 1.217433 1 Xe px 7896 13 0.494436 1 Xe px 10 0.212219 1 Xe px 7897 21 0.191636 1 Xe pz 18 -0.176808 1 Xe pz 7898 7899 Vector 32 Occ=0.000000D+00 E= 3.058106D-01 7900 MO Center= 2.3D-15, -2.6D-15, -2.1D-14, r^2= 1.9D+00 7901 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7902 ----- ------------ --------------- ----- ------------ --------------- 7903 39 0.877588 1 Xe dzz 35 0.805366 1 Xe dxy 7904 37 -0.481090 1 Xe dyy 38 -0.458964 1 Xe dyz 7905 34 -0.396498 1 Xe dxx 36 0.356781 1 Xe dxz 7906 33 0.300275 1 Xe dzz 29 0.275563 1 Xe dxy 7907 31 -0.164609 1 Xe dyy 32 -0.157039 1 Xe dyz 7908 7909 Vector 33 Occ=0.000000D+00 E= 3.058106D-01 7910 MO Center= 6.9D-16, -1.9D-15, -5.4D-17, r^2= 1.9D+00 7911 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7912 ----- ------------ --------------- ----- ------------ --------------- 7913 37 0.913963 1 Xe dyy 34 -0.682923 1 Xe dxx 7914 35 0.616151 1 Xe dxy 38 -0.448204 1 Xe dyz 7915 31 0.312721 1 Xe dyy 28 -0.233668 1 Xe dxx 7916 39 -0.231040 1 Xe dzz 29 0.210822 1 Xe dxy 7917 32 -0.153357 1 Xe dyz 7918 7919 Vector 34 Occ=0.000000D+00 E= 3.058106D-01 7920 MO Center= -3.6D-15, -7.5D-16, -6.5D-15, r^2= 1.9D+00 7921 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7922 ----- ------------ --------------- ----- ------------ --------------- 7923 35 1.261072 1 Xe dxy 34 0.676046 1 Xe dxx 7924 39 -0.515376 1 Xe dzz 29 0.431487 1 Xe dxy 7925 38 -0.381138 1 Xe dyz 36 0.267754 1 Xe dxz 7926 28 0.231315 1 Xe dxx 33 -0.176341 1 Xe dzz 7927 37 -0.160670 1 Xe dyy 23 -0.153956 1 Xe dxy 7928 7929 Vector 35 Occ=0.000000D+00 E= 3.058106D-01 7930 MO Center= -7.0D-15, -1.1D-14, 9.8D-15, r^2= 1.9D+00 7931 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7932 ----- ------------ --------------- ----- ------------ --------------- 7933 38 1.401873 1 Xe dyz 36 1.094757 1 Xe dxz 7934 32 0.479664 1 Xe dyz 30 0.374581 1 Xe dxz 7935 35 0.322363 1 Xe dxy 26 -0.171146 1 Xe dyz 7936 7937 Vector 36 Occ=0.000000D+00 E= 3.058106D-01 7938 MO Center= -5.6D-15, 8.1D-15, -1.3D-14, r^2= 1.9D+00 7939 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7940 ----- ------------ --------------- ----- ------------ --------------- 7941 36 1.375949 1 Xe dxz 38 -0.884389 1 Xe dyz 7942 35 -0.762702 1 Xe dxy 30 0.470793 1 Xe dxz 7943 32 -0.302602 1 Xe dyz 29 -0.260966 1 Xe dxy 7944 24 -0.167981 1 Xe dxz 7945 7946 Vector 37 Occ=0.000000D+00 E= 1.148686D+00 7947 MO Center= 1.4D-15, 1.5D-16, -4.4D-16, r^2= 2.8D+00 7948 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7949 ----- ------------ --------------- ----- ------------ --------------- 7950 6 5.799850 1 Xe s 34 -2.741666 1 Xe dxx 7951 37 -2.741666 1 Xe dyy 39 -2.741666 1 Xe dzz 7952 28 1.508118 1 Xe dxx 31 1.508118 1 Xe dyy 7953 33 1.508118 1 Xe dzz 5 -1.363727 1 Xe s 7954 4 1.261675 1 Xe s 2 -0.153591 1 Xe s 7955 7956 7957 Task times cpu: 2.2s wall: 2.2s 7958 7959 7960 NWChem Input Module 7961 ------------------- 7962 7963 7964 7965 NWChem DFT Module 7966 ----------------- 7967 7968 7969 7970 7971 Summary of "ao basis" -> "ao basis" (cartesian) 7972 ------------------------------------------------------------------------------ 7973 Tag Description Shells Functions and Types 7974 ---------------- ------------------------------ ------ --------------------- 7975 Xe user specified 14 39 6s5p3d 7976 7977 7978 Caching 1-el integrals 7979 7980 General Information 7981 ------------------- 7982 SCF calculation type: DFT 7983 Wavefunction type: closed shell. 7984 No. of atoms : 1 7985 No. of electrons : 54 7986 Alpha electrons : 27 7987 Beta electrons : 27 7988 Charge : 0 7989 Spin multiplicity: 1 7990 Use of symmetry is: off; symmetry adaption is: off 7991 Maximum number of iterations: 30 7992 AO basis - number of functions: 39 7993 number of shells: 14 7994 Convergence on energy requested: 1.00D-06 7995 Convergence on density requested: 1.00D-05 7996 Convergence on gradient requested: 5.00D-04 7997 7998 XC Information 7999 -------------- 8000 Slater Exchange Functional 1.000 local 8001 VWN V Correlation Functional 1.000 local 8002 8003 Grid Information 8004 ---------------- 8005 Grid used for XC integration: medium 8006 Radial quadrature: Mura-Knowles 8007 Angular quadrature: Lebedev. 8008 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 8009 --- ---------- --------- --------- --------- 8010 Xe 1.40 123 6.0 590 8011 Grid pruning is: on 8012 Number of quadrature shells: 123 8013 Spatial weights used: Erf1 8014 8015 Convergence Information 8016 ----------------------- 8017 Convergence aids based upon iterative change in 8018 total energy or number of iterations. 8019 Levelshifting, if invoked, occurs when the 8020 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 8021 DIIS, if invoked, will attempt to extrapolate 8022 using up to (NFOCK): 10 stored Fock matrices. 8023 8024 Damping( 0%) Levelshifting(0.5) DIIS 8025 --------------- ------------------- --------------- 8026 dE on: start ASAP start 8027 dE off: 2 iters 30 iters 30 iters 8028 8029 8030 Screening Tolerance Information 8031 ------------------------------- 8032 Density screening/tol_rho: 1.00D-10 8033 AO Gaussian exp screening on grid/accAOfunc: 14 8034 CD Gaussian exp screening on grid/accCDfunc: 20 8035 XC Gaussian exp screening on grid/accXCfunc: 20 8036 Schwarz screening/accCoul: 1.00D-08 8037 8038 ================================== 8039 === Current Density Functional === 8040 ================================== 8041 8042 1.00000000 PKZB Exchange (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) 8043 8044 Superposition of Atomic Density Guess 8045 ------------------------------------- 8046 8047 Sum of atomic energies: -7231.25406038 8048 8049 Non-variational initial energy 8050 ------------------------------ 8051 8052 Total energy = -7231.254059 8053 1-e energy = -9930.471514 8054 2-e energy = 2699.217456 8055 HOMO = -0.458186 8056 LUMO = 0.296206 8057 8058 Time after variat. SCF: 32.3 8059 Time prior to 1st pass: 32.3 8060 8061 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 8062 Record size in doubles = 12289 No. of grid_pts per rec = 3070 8063 Max. records in memory = 8 Max. recs in file = 253312716 8064 8065 8066 Memory utilization after 1st SCF pass: 8067 Heap Space remaining (MW): 13.00 13002926 8068 Stack Space remaining (MW): 13.11 13106904 8069 8070 convergence iter energy DeltaE RMS-Dens Diis-err time 8071 ---------------- ----- ----------------- --------- --------- --------- ------ 8072 d= 0,ls=0.0,diis 1 -7228.4856657744 -7.23D+03 1.22D-02 3.77D+00 32.6 8073 d= 0,ls=0.0,diis 2 -7228.4909696172 -5.30D-03 1.57D-03 1.72D-03 33.0 8074 d= 0,ls=0.0,diis 3 -7228.4909837178 -1.41D-05 6.19D-04 7.40D-05 33.3 8075 d= 0,ls=0.0,diis 4 -7228.4909909229 -7.21D-06 1.92D-04 1.09D-05 33.6 8076 d= 0,ls=0.0,diis 5 -7228.4909927084 -1.79D-06 9.15D-06 2.04D-08 33.9 8077 d= 0,ls=0.0,diis 6 -7228.4909927129 -4.53D-09 1.88D-08 9.47D-14 34.3 8078 8079 8080 Total DFT energy = -7228.490992712922 8081 One electron energy = -9929.951207068867 8082 Coulomb energy = 2877.496439353510 8083 Exchange-Corr. energy = -176.036224997565 8084 Nuclear repulsion energy = 0.000000000000 8085 8086 Numeric. integr. density = 54.000000039528 8087 8088 Total iterative time = 2.0s 8089 8090 8091 8092 DFT Final Molecular Orbital Analysis 8093 ------------------------------------ 8094 8095 Vector 17 Occ=2.000000D+00 E=-5.046454D+00 8096 MO Center= 5.9D-16, -3.9D-16, 2.1D-16, r^2= 1.9D-01 8097 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8098 ----- ------------ --------------- ----- ------------ --------------- 8099 15 0.972134 1 Xe pz 13 0.678776 1 Xe px 8100 12 0.598770 1 Xe pz 10 0.418081 1 Xe px 8101 9 -0.175748 1 Xe pz 8102 8103 Vector 18 Occ=2.000000D+00 E=-5.046454D+00 8104 MO Center= -3.0D-16, -3.1D-16, 5.3D-17, r^2= 1.9D-01 8105 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8106 ----- ------------ --------------- ----- ------------ --------------- 8107 13 0.969264 1 Xe px 15 -0.661096 1 Xe pz 8108 10 0.597002 1 Xe px 12 -0.407191 1 Xe pz 8109 14 0.189095 1 Xe py 7 -0.175229 1 Xe px 8110 8111 Vector 19 Occ=2.000000D+00 E=-2.247394D+00 8112 MO Center= 3.7D-17, -9.0D-17, 3.6D-16, r^2= 2.5D-01 8113 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8114 ----- ------------ --------------- ----- ------------ --------------- 8115 33 1.072101 1 Xe dzz 31 -0.617811 1 Xe dyy 8116 28 -0.454290 1 Xe dxx 27 -0.430088 1 Xe dzz 8117 25 0.247843 1 Xe dyy 22 0.182245 1 Xe dxx 8118 8119 Vector 20 Occ=2.000000D+00 E=-2.247394D+00 8120 MO Center= -3.5D-17, 5.7D-17, 2.6D-17, r^2= 2.5D-01 8121 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8122 ----- ------------ --------------- ----- ------------ --------------- 8123 28 0.961566 1 Xe dxx 31 -0.872635 1 Xe dyy 8124 22 -0.385745 1 Xe dxx 25 0.350069 1 Xe dyy 8125 30 -0.245852 1 Xe dxz 8126 8127 Vector 21 Occ=2.000000D+00 E=-2.247394D+00 8128 MO Center= 7.1D-16, 5.2D-16, -4.3D-16, r^2= 2.5D-01 8129 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8130 ----- ------------ --------------- ----- ------------ --------------- 8131 30 1.424696 1 Xe dxz 29 -1.173046 1 Xe dxy 8132 24 -0.571536 1 Xe dxz 23 0.470584 1 Xe dxy 8133 32 -0.236538 1 Xe dyz 8134 8135 Vector 22 Occ=2.000000D+00 E=-2.247394D+00 8136 MO Center= 8.2D-16, 5.6D-16, 6.6D-16, r^2= 2.5D-01 8137 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8138 ----- ------------ --------------- ----- ------------ --------------- 8139 29 1.430162 1 Xe dxy 30 1.169355 1 Xe dxz 8140 23 -0.573729 1 Xe dxy 24 -0.469103 1 Xe dxz 8141 8142 Vector 23 Occ=2.000000D+00 E=-2.247394D+00 8143 MO Center= 8.9D-18, 5.8D-17, 7.5D-17, r^2= 2.5D-01 8144 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8145 ----- ------------ --------------- ----- ------------ --------------- 8146 32 1.843756 1 Xe dyz 26 -0.739648 1 Xe dyz 8147 29 -0.201484 1 Xe dxy 30 0.151480 1 Xe dxz 8148 8149 Vector 24 Occ=2.000000D+00 E=-6.262880D-01 8150 MO Center= -1.5D-15, 7.0D-16, -1.1D-15, r^2= 1.2D+00 8151 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8152 ----- ------------ --------------- ----- ------------ --------------- 8153 5 0.692553 1 Xe s 4 0.599371 1 Xe s 8154 6 -0.455745 1 Xe s 3 -0.284678 1 Xe s 8155 8156 Vector 25 Occ=2.000000D+00 E=-2.667516D-01 8157 MO Center= 5.0D-16, -1.2D-15, 1.8D-15, r^2= 1.8D+00 8158 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8159 ----- ------------ --------------- ----- ------------ --------------- 8160 17 0.622413 1 Xe py 18 -0.621036 1 Xe pz 8161 14 0.372768 1 Xe py 15 -0.371943 1 Xe pz 8162 16 -0.294872 1 Xe px 13 -0.176601 1 Xe px 8163 20 0.169948 1 Xe py 21 -0.169572 1 Xe pz 8164 11 0.168711 1 Xe py 12 -0.168337 1 Xe pz 8165 8166 Vector 26 Occ=2.000000D+00 E=-2.667516D-01 8167 MO Center= 8.8D-16, 5.2D-15, -3.0D-15, r^2= 1.8D+00 8168 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8169 ----- ------------ --------------- ----- ------------ --------------- 8170 17 0.679771 1 Xe py 18 0.496526 1 Xe pz 8171 14 0.407120 1 Xe py 16 0.389111 1 Xe px 8172 15 0.297373 1 Xe pz 13 0.233042 1 Xe px 8173 20 0.185609 1 Xe py 11 0.184258 1 Xe py 8174 8175 Vector 27 Occ=2.000000D+00 E=-2.667516D-01 8176 MO Center= -4.3D-15, 5.9D-15, -2.6D-15, r^2= 1.8D+00 8177 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8178 ----- ------------ --------------- ----- ------------ --------------- 8179 16 0.788464 1 Xe px 18 -0.477295 1 Xe pz 8180 13 0.472218 1 Xe px 15 -0.285856 1 Xe pz 8181 19 0.215287 1 Xe px 10 0.213721 1 Xe px 8182 8183 Vector 28 Occ=0.000000D+00 E= 1.936790D-01 8184 MO Center= 1.3D-15, -9.9D-14, -2.5D-14, r^2= 4.2D+00 8185 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8186 ----- ------------ --------------- ----- ------------ --------------- 8187 6 4.933742 1 Xe s 5 1.741019 1 Xe s 8188 34 -1.224412 1 Xe dxx 37 -1.224412 1 Xe dyy 8189 39 -1.224412 1 Xe dzz 4 0.758224 1 Xe s 8190 28 0.669721 1 Xe dxx 31 0.669721 1 Xe dyy 8191 33 0.669721 1 Xe dzz 3 -0.391783 1 Xe s 8192 8193 Vector 29 Occ=0.000000D+00 E= 2.218659D-01 8194 MO Center= 2.2D-14, 2.2D-15, 3.7D-14, r^2= 5.0D+00 8195 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8196 ----- ------------ --------------- ----- ------------ --------------- 8197 21 -1.200392 1 Xe pz 18 1.103075 1 Xe pz 8198 19 -0.559293 1 Xe px 16 0.513950 1 Xe px 8199 15 0.447382 1 Xe pz 13 0.208447 1 Xe px 8200 12 0.191967 1 Xe pz 20 -0.178299 1 Xe py 8201 17 0.163844 1 Xe py 8202 8203 Vector 30 Occ=0.000000D+00 E= 2.218659D-01 8204 MO Center= -4.1D-14, 8.7D-14, 4.9D-15, r^2= 5.0D+00 8205 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8206 ----- ------------ --------------- ----- ------------ --------------- 8207 20 -1.225302 1 Xe py 17 1.125965 1 Xe py 8208 19 0.529159 1 Xe px 16 -0.486259 1 Xe px 8209 14 0.456666 1 Xe py 13 -0.197216 1 Xe px 8210 11 0.195951 1 Xe py 8211 8212 Vector 31 Occ=0.000000D+00 E= 2.218659D-01 8213 MO Center= 2.1D-14, 1.7D-14, -1.6D-14, r^2= 5.0D+00 8214 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8215 ----- ------------ --------------- ----- ------------ --------------- 8216 19 -1.092118 1 Xe px 16 1.003579 1 Xe px 8217 21 0.583466 1 Xe pz 18 -0.536163 1 Xe pz 8218 20 -0.502380 1 Xe py 17 0.461651 1 Xe py 8219 13 0.407029 1 Xe px 15 -0.217456 1 Xe pz 8220 14 0.187235 1 Xe py 10 0.174652 1 Xe px 8221 8222 Vector 32 Occ=0.000000D+00 E= 3.130429D-01 8223 MO Center= 2.2D-15, -1.9D-15, -2.3D-15, r^2= 1.9D+00 8224 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8225 ----- ------------ --------------- ----- ------------ --------------- 8226 39 1.018877 1 Xe dzz 37 -0.707568 1 Xe dyy 8227 33 0.349228 1 Xe dzz 34 -0.311308 1 Xe dxx 8228 31 -0.242525 1 Xe dyy 35 0.172252 1 Xe dxy 8229 8230 Vector 33 Occ=0.000000D+00 E= 3.130429D-01 8231 MO Center= 5.7D-15, -1.4D-16, 9.7D-16, r^2= 1.9D+00 8232 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8233 ----- ------------ --------------- ----- ------------ --------------- 8234 34 0.973086 1 Xe dxx 37 -0.724730 1 Xe dyy 8235 35 0.462323 1 Xe dxy 28 0.333533 1 Xe dxx 8236 31 -0.248407 1 Xe dyy 39 -0.248356 1 Xe dzz 8237 29 0.158465 1 Xe dxy 38 0.150388 1 Xe dyz 8238 8239 Vector 34 Occ=0.000000D+00 E= 3.130429D-01 8240 MO Center= 7.4D-16, -1.5D-14, -2.2D-15, r^2= 1.9D+00 8241 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8242 ----- ------------ --------------- ----- ------------ --------------- 8243 35 1.723031 1 Xe dxy 29 0.590582 1 Xe dxy 8244 36 0.289192 1 Xe dxz 37 0.255695 1 Xe dyy 8245 34 -0.218601 1 Xe dxx 23 -0.210795 1 Xe dxy 8246 38 -0.150282 1 Xe dyz 8247 8248 Vector 35 Occ=0.000000D+00 E= 3.130429D-01 8249 MO Center= -2.5D-15, -6.4D-15, 2.2D-15, r^2= 1.9D+00 8250 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8251 ----- ------------ --------------- ----- ------------ --------------- 8252 38 1.725151 1 Xe dyz 32 0.591309 1 Xe dyz 8253 36 0.548191 1 Xe dxz 26 -0.211054 1 Xe dyz 8254 30 0.187897 1 Xe dxz 8255 8256 Vector 36 Occ=0.000000D+00 E= 3.130429D-01 8257 MO Center= -1.0D-14, 2.8D-15, 2.7D-15, r^2= 1.9D+00 8258 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8259 ----- ------------ --------------- ----- ------------ --------------- 8260 36 1.708346 1 Xe dxz 30 0.585549 1 Xe dxz 8261 38 -0.530156 1 Xe dyz 35 -0.302869 1 Xe dxy 8262 24 -0.208998 1 Xe dxz 32 -0.181715 1 Xe dyz 8263 8264 Vector 37 Occ=0.000000D+00 E= 1.179475D+00 8265 MO Center= 2.5D-15, 1.2D-15, 4.8D-15, r^2= 2.8D+00 8266 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8267 ----- ------------ --------------- ----- ------------ --------------- 8268 6 5.835899 1 Xe s 34 -2.747983 1 Xe dxx 8269 37 -2.747983 1 Xe dyy 39 -2.747983 1 Xe dzz 8270 28 1.501147 1 Xe dxx 31 1.501147 1 Xe dyy 8271 33 1.501147 1 Xe dzz 5 -1.343198 1 Xe s 8272 4 1.242949 1 Xe s 2 -0.154113 1 Xe s 8273 8274 8275 Task times cpu: 2.4s wall: 2.4s 8276 8277 8278 NWChem Input Module 8279 ------------------- 8280 8281 8282 8283 NWChem DFT Module 8284 ----------------- 8285 8286 8287 8288 8289 Summary of "ao basis" -> "ao basis" (cartesian) 8290 ------------------------------------------------------------------------------ 8291 Tag Description Shells Functions and Types 8292 ---------------- ------------------------------ ------ --------------------- 8293 Xe user specified 14 39 6s5p3d 8294 8295 8296 Caching 1-el integrals 8297 8298 General Information 8299 ------------------- 8300 SCF calculation type: DFT 8301 Wavefunction type: closed shell. 8302 No. of atoms : 1 8303 No. of electrons : 54 8304 Alpha electrons : 27 8305 Beta electrons : 27 8306 Charge : 0 8307 Spin multiplicity: 1 8308 Use of symmetry is: off; symmetry adaption is: off 8309 Maximum number of iterations: 30 8310 AO basis - number of functions: 39 8311 number of shells: 14 8312 Convergence on energy requested: 1.00D-06 8313 Convergence on density requested: 1.00D-05 8314 Convergence on gradient requested: 5.00D-04 8315 8316 XC Information 8317 -------------- 8318 Slater Exchange Functional 1.000 local 8319 VWN V Correlation Functional 1.000 local 8320 8321 Grid Information 8322 ---------------- 8323 Grid used for XC integration: medium 8324 Radial quadrature: Mura-Knowles 8325 Angular quadrature: Lebedev. 8326 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 8327 --- ---------- --------- --------- --------- 8328 Xe 1.40 123 6.0 590 8329 Grid pruning is: on 8330 Number of quadrature shells: 123 8331 Spatial weights used: Erf1 8332 8333 Convergence Information 8334 ----------------------- 8335 Convergence aids based upon iterative change in 8336 total energy or number of iterations. 8337 Levelshifting, if invoked, occurs when the 8338 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 8339 DIIS, if invoked, will attempt to extrapolate 8340 using up to (NFOCK): 10 stored Fock matrices. 8341 8342 Damping( 0%) Levelshifting(0.5) DIIS 8343 --------------- ------------------- --------------- 8344 dE on: start ASAP start 8345 dE off: 2 iters 30 iters 30 iters 8346 8347 8348 Screening Tolerance Information 8349 ------------------------------- 8350 Density screening/tol_rho: 1.00D-10 8351 AO Gaussian exp screening on grid/accAOfunc: 14 8352 CD Gaussian exp screening on grid/accCDfunc: 20 8353 XC Gaussian exp screening on grid/accXCfunc: 20 8354 Schwarz screening/accCoul: 1.00D-08 8355 8356 ================================== 8357 === Current Density Functional === 8358 ================================== 8359 8360 1.00000000 TPSS Exchange (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) 8361 8362 Superposition of Atomic Density Guess 8363 ------------------------------------- 8364 8365 Sum of atomic energies: -7231.25406038 8366 8367 Non-variational initial energy 8368 ------------------------------ 8369 8370 Total energy = -7231.254059 8371 1-e energy = -9930.471514 8372 2-e energy = 2699.217456 8373 HOMO = -0.458186 8374 LUMO = 0.296206 8375 8376 Time after variat. SCF: 34.7 8377 Time prior to 1st pass: 34.7 8378 8379 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 8380 Record size in doubles = 12289 No. of grid_pts per rec = 3070 8381 Max. records in memory = 8 Max. recs in file = 253312716 8382 8383 8384 Memory utilization after 1st SCF pass: 8385 Heap Space remaining (MW): 13.00 13002926 8386 Stack Space remaining (MW): 13.11 13106904 8387 8388 convergence iter energy DeltaE RMS-Dens Diis-err time 8389 ---------------- ----- ----------------- --------- --------- --------- ------ 8390 d= 0,ls=0.0,diis 1 -7230.6699952723 -7.23D+03 1.16D-02 1.26D+00 35.0 8391 d= 0,ls=0.0,diis 2 -7230.6741763565 -4.18D-03 2.51D-03 1.64D-03 35.3 8392 d= 0,ls=0.0,diis 3 -7230.6742111118 -3.48D-05 1.13D-03 3.13D-04 35.7 8393 d= 0,ls=0.0,diis 4 -7230.6742529515 -4.18D-05 2.10D-04 1.27D-05 36.0 8394 d= 0,ls=0.0,diis 5 -7230.6742552053 -2.25D-06 7.84D-06 1.46D-08 36.3 8395 d= 0,ls=0.0,diis 6 -7230.6742552087 -3.35D-09 1.20D-08 3.03D-14 36.7 8396 8397 8398 Total DFT energy = -7230.674255208678 8399 One electron energy = -9929.726871157985 8400 Coulomb energy = 2877.276660919842 8401 Exchange-Corr. energy = -178.224044970535 8402 Nuclear repulsion energy = 0.000000000000 8403 8404 Numeric. integr. density = 54.000000040575 8405 8406 Total iterative time = 2.0s 8407 8408 8409 8410 DFT Final Molecular Orbital Analysis 8411 ------------------------------------ 8412 8413 Vector 17 Occ=2.000000D+00 E=-5.072958D+00 8414 MO Center= -6.6D-17, -5.4D-16, -2.4D-16, r^2= 1.9D-01 8415 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8416 ----- ------------ --------------- ----- ------------ --------------- 8417 13 0.841395 1 Xe px 14 -0.837928 1 Xe py 8418 10 0.518173 1 Xe px 11 -0.516038 1 Xe py 8419 7 -0.152027 1 Xe px 8 0.151400 1 Xe py 8420 8421 Vector 18 Occ=2.000000D+00 E=-5.072958D+00 8422 MO Center= -7.6D-16, 9.2D-17, 2.2D-16, r^2= 1.9D-01 8423 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8424 ----- ------------ --------------- ----- ------------ --------------- 8425 13 0.838403 1 Xe px 14 0.841852 1 Xe py 8426 10 0.516330 1 Xe px 11 0.518454 1 Xe py 8427 7 -0.151486 1 Xe px 8 -0.152109 1 Xe py 8428 8429 Vector 19 Occ=2.000000D+00 E=-2.257453D+00 8430 MO Center= -7.4D-17, 7.5D-17, 2.2D-17, r^2= 2.5D-01 8431 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8432 ----- ------------ --------------- ----- ------------ --------------- 8433 30 1.317594 1 Xe dxz 32 -1.319980 1 Xe dyz 8434 24 -0.529048 1 Xe dxz 26 0.530007 1 Xe dyz 8435 8436 Vector 20 Occ=2.000000D+00 E=-2.257453D+00 8437 MO Center= -3.7D-16, 3.6D-16, 4.3D-16, r^2= 2.5D-01 8438 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8439 ----- ------------ --------------- ----- ------------ --------------- 8440 33 0.938919 1 Xe dzz 29 0.913068 1 Xe dxy 8441 28 -0.468644 1 Xe dxx 31 -0.470275 1 Xe dyy 8442 27 -0.377001 1 Xe dzz 23 -0.366621 1 Xe dxy 8443 22 0.188173 1 Xe dxx 25 0.188828 1 Xe dyy 8444 8445 Vector 21 Occ=2.000000D+00 E=-2.257453D+00 8446 MO Center= 2.4D-16, 2.4D-16, 2.7D-17, r^2= 2.5D-01 8447 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8448 ----- ------------ --------------- ----- ------------ --------------- 8449 30 1.320012 1 Xe dxz 32 1.317629 1 Xe dyz 8450 24 -0.530020 1 Xe dxz 26 -0.529063 1 Xe dyz 8451 8452 Vector 22 Occ=2.000000D+00 E=-2.257453D+00 8453 MO Center= 3.6D-16, 2.6D-16, -4.5D-20, r^2= 2.5D-01 8454 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8455 ----- ------------ --------------- ----- ------------ --------------- 8456 28 0.932272 1 Xe dxx 31 -0.932816 1 Xe dyy 8457 22 -0.374332 1 Xe dxx 25 0.374550 1 Xe dyy 8458 8459 Vector 23 Occ=2.000000D+00 E=-2.257453D+00 8460 MO Center= 1.1D-15, 9.4D-16, 2.9D-16, r^2= 2.5D-01 8461 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8462 ----- ------------ --------------- ----- ------------ --------------- 8463 29 1.626287 1 Xe dxy 23 -0.652997 1 Xe dxy 8464 33 -0.527176 1 Xe dzz 28 0.265998 1 Xe dxx 8465 31 0.261178 1 Xe dyy 27 0.211675 1 Xe dzz 8466 8467 Vector 24 Occ=2.000000D+00 E=-6.362976D-01 8468 MO Center= -3.3D-14, -3.5D-14, 1.8D-15, r^2= 1.2D+00 8469 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8470 ----- ------------ --------------- ----- ------------ --------------- 8471 5 0.691048 1 Xe s 4 0.607140 1 Xe s 8472 6 -0.452105 1 Xe s 3 -0.284107 1 Xe s 8473 8474 Vector 25 Occ=2.000000D+00 E=-2.734755D-01 8475 MO Center= -3.0D-16, 6.0D-15, -4.3D-15, r^2= 1.8D+00 8476 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8477 ----- ------------ --------------- ----- ------------ --------------- 8478 18 0.924315 1 Xe pz 15 0.554581 1 Xe pz 8479 21 0.256549 1 Xe pz 12 0.251024 1 Xe pz 8480 8481 Vector 26 Occ=2.000000D+00 E=-2.734755D-01 8482 MO Center= -4.4D-16, 3.2D-15, 1.3D-15, r^2= 1.8D+00 8483 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8484 ----- ------------ --------------- ----- ------------ --------------- 8485 16 0.653733 1 Xe px 17 -0.653446 1 Xe py 8486 13 0.392234 1 Xe px 14 -0.392062 1 Xe py 8487 19 0.181447 1 Xe px 20 -0.181368 1 Xe py 8488 10 0.177540 1 Xe px 11 -0.177462 1 Xe py 8489 8490 Vector 27 Occ=2.000000D+00 E=-2.734755D-01 8491 MO Center= -2.5D-13, -2.5D-13, -1.8D-15, r^2= 1.8D+00 8492 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8493 ----- ------------ --------------- ----- ------------ --------------- 8494 16 0.653446 1 Xe px 17 0.653734 1 Xe py 8495 13 0.392062 1 Xe px 14 0.392234 1 Xe py 8496 19 0.181368 1 Xe px 20 0.181447 1 Xe py 8497 10 0.177462 1 Xe px 11 0.177540 1 Xe py 8498 8499 Vector 28 Occ=0.000000D+00 E= 1.791690D-01 8500 MO Center= -4.8D-11, -4.8D-11, -1.6D-14, r^2= 4.2D+00 8501 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8502 ----- ------------ --------------- ----- ------------ --------------- 8503 6 4.970363 1 Xe s 5 1.737558 1 Xe s 8504 34 -1.240834 1 Xe dxx 37 -1.240834 1 Xe dyy 8505 39 -1.240834 1 Xe dzz 4 0.750613 1 Xe s 8506 28 0.671438 1 Xe dxx 31 0.671438 1 Xe dyy 8507 33 0.671438 1 Xe dzz 3 -0.389650 1 Xe s 8508 8509 Vector 29 Occ=0.000000D+00 E= 2.131531D-01 8510 MO Center= -2.5D-14, -2.5D-14, 1.2D-14, r^2= 5.0D+00 8511 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8512 ----- ------------ --------------- ----- ------------ --------------- 8513 21 -1.335606 1 Xe pz 18 1.230221 1 Xe pz 8514 15 0.499604 1 Xe pz 12 0.214387 1 Xe pz 8515 8516 Vector 30 Occ=0.000000D+00 E= 2.131531D-01 8517 MO Center= -6.5D-14, 1.2D-14, 1.1D-15, r^2= 5.0D+00 8518 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8519 ----- ------------ --------------- ----- ------------ --------------- 8520 19 -0.944433 1 Xe px 20 0.944399 1 Xe py 8521 16 0.869913 1 Xe px 17 -0.869882 1 Xe py 8522 13 0.353280 1 Xe px 14 -0.353267 1 Xe py 8523 10 0.151597 1 Xe px 11 -0.151592 1 Xe py 8524 8525 Vector 31 Occ=0.000000D+00 E= 2.131531D-01 8526 MO Center= 4.8D-11, 4.8D-11, -2.0D-14, r^2= 5.0D+00 8527 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8528 ----- ------------ --------------- ----- ------------ --------------- 8529 19 -0.944399 1 Xe px 20 -0.944433 1 Xe py 8530 16 0.869882 1 Xe px 17 0.869913 1 Xe py 8531 13 0.353267 1 Xe px 14 0.353280 1 Xe py 8532 10 0.151592 1 Xe px 11 0.151597 1 Xe py 8533 8534 Vector 32 Occ=0.000000D+00 E= 3.099083D-01 8535 MO Center= -2.7D-16, 9.7D-17, -2.2D-15, r^2= 1.9D+00 8536 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8537 ----- ------------ --------------- ----- ------------ --------------- 8538 36 1.163340 1 Xe dxz 38 -1.160353 1 Xe dyz 8539 30 0.399764 1 Xe dxz 32 -0.398737 1 Xe dyz 8540 39 -0.391501 1 Xe dzz 35 -0.380038 1 Xe dxy 8541 37 0.198388 1 Xe dyy 34 0.193113 1 Xe dxx 8542 8543 Vector 33 Occ=0.000000D+00 E= 3.099083D-01 8544 MO Center= 3.8D-15, -2.8D-15, 8.2D-15, r^2= 1.9D+00 8545 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8546 ----- ------------ --------------- ----- ------------ --------------- 8547 39 0.828088 1 Xe dzz 35 0.801630 1 Xe dxy 8548 36 0.551236 1 Xe dxz 38 -0.548057 1 Xe dyz 8549 34 -0.416658 1 Xe dxx 37 -0.411430 1 Xe dyy 8550 33 0.284560 1 Xe dzz 29 0.275468 1 Xe dxy 8551 30 0.189424 1 Xe dxz 32 -0.188331 1 Xe dyz 8552 8553 Vector 34 Occ=0.000000D+00 E= 3.099083D-01 8554 MO Center= 2.4D-14, 2.2D-14, 2.0D-14, r^2= 1.9D+00 8555 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8556 ----- ------------ --------------- ----- ------------ --------------- 8557 36 1.281764 1 Xe dxz 38 1.285296 1 Xe dyz 8558 30 0.440458 1 Xe dxz 32 0.441672 1 Xe dyz 8559 24 -0.157362 1 Xe dxz 26 -0.157796 1 Xe dyz 8560 8561 Vector 35 Occ=0.000000D+00 E= 3.099083D-01 8562 MO Center= 1.6D-14, 3.3D-14, 8.6D-16, r^2= 1.9D+00 8563 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8564 ----- ------------ --------------- ----- ------------ --------------- 8565 34 0.906009 1 Xe dxx 37 -0.909151 1 Xe dyy 8566 28 0.311336 1 Xe dxx 31 -0.312416 1 Xe dyy 8567 8568 Vector 36 Occ=0.000000D+00 E= 3.099083D-01 8569 MO Center= 1.8D-14, 1.9D-14, -1.9D-15, r^2= 1.9D+00 8570 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8571 ----- ------------ --------------- ----- ------------ --------------- 8572 35 1.586504 1 Xe dxy 29 0.545177 1 Xe dxy 8573 39 -0.512190 1 Xe dzz 34 0.259385 1 Xe dxx 8574 37 0.252805 1 Xe dyy 23 -0.194775 1 Xe dxy 8575 33 -0.176006 1 Xe dzz 8576 8577 Vector 37 Occ=0.000000D+00 E= 1.173051D+00 8578 MO Center= 8.0D-13, 8.0D-13, 9.9D-16, r^2= 2.8D+00 8579 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8580 ----- ------------ --------------- ----- ------------ --------------- 8581 6 5.810762 1 Xe s 34 -2.745464 1 Xe dxx 8582 37 -2.745464 1 Xe dyy 39 -2.745464 1 Xe dzz 8583 28 1.517108 1 Xe dxx 31 1.517108 1 Xe dyy 8584 33 1.517108 1 Xe dzz 5 -1.370075 1 Xe s 8585 4 1.275546 1 Xe s 2 -0.153582 1 Xe s 8586 8587 8588 Task times cpu: 2.4s wall: 2.4s 8589 8590 8591 NWChem Input Module 8592 ------------------- 8593 8594 8595 8596 NWChem DFT Module 8597 ----------------- 8598 8599 8600 8601 8602 Summary of "ao basis" -> "ao basis" (cartesian) 8603 ------------------------------------------------------------------------------ 8604 Tag Description Shells Functions and Types 8605 ---------------- ------------------------------ ------ --------------------- 8606 Xe user specified 14 39 6s5p3d 8607 8608 8609 Caching 1-el integrals 8610 8611 General Information 8612 ------------------- 8613 SCF calculation type: DFT 8614 Wavefunction type: closed shell. 8615 No. of atoms : 1 8616 No. of electrons : 54 8617 Alpha electrons : 27 8618 Beta electrons : 27 8619 Charge : 0 8620 Spin multiplicity: 1 8621 Use of symmetry is: off; symmetry adaption is: off 8622 Maximum number of iterations: 30 8623 AO basis - number of functions: 39 8624 number of shells: 14 8625 Convergence on energy requested: 1.00D-06 8626 Convergence on density requested: 1.00D-05 8627 Convergence on gradient requested: 5.00D-04 8628 8629 XC Information 8630 -------------- 8631 Slater Exchange Functional 1.000 local 8632 VWN V Correlation Functional 1.000 local 8633 8634 Grid Information 8635 ---------------- 8636 Grid used for XC integration: medium 8637 Radial quadrature: Mura-Knowles 8638 Angular quadrature: Lebedev. 8639 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 8640 --- ---------- --------- --------- --------- 8641 Xe 1.40 123 6.0 590 8642 Grid pruning is: on 8643 Number of quadrature shells: 123 8644 Spatial weights used: Erf1 8645 8646 Convergence Information 8647 ----------------------- 8648 Convergence aids based upon iterative change in 8649 total energy or number of iterations. 8650 Levelshifting, if invoked, occurs when the 8651 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 8652 DIIS, if invoked, will attempt to extrapolate 8653 using up to (NFOCK): 10 stored Fock matrices. 8654 8655 Damping( 0%) Levelshifting(0.5) DIIS 8656 --------------- ------------------- --------------- 8657 dE on: start ASAP start 8658 dE off: 2 iters 30 iters 30 iters 8659 8660 8661 Screening Tolerance Information 8662 ------------------------------- 8663 Density screening/tol_rho: 1.00D-10 8664 AO Gaussian exp screening on grid/accAOfunc: 14 8665 CD Gaussian exp screening on grid/accCDfunc: 20 8666 XC Gaussian exp screening on grid/accXCfunc: 20 8667 Schwarz screening/accCoul: 1.00D-08 8668 8669 ================================== 8670 === Current Density Functional === 8671 ================================== 8672 8673 1.00000000 M05 Exchange (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) 8674 8675 Superposition of Atomic Density Guess 8676 ------------------------------------- 8677 8678 Sum of atomic energies: -7231.25406038 8679 8680 Non-variational initial energy 8681 ------------------------------ 8682 8683 Total energy = -7231.254059 8684 1-e energy = -9930.471514 8685 2-e energy = 2699.217456 8686 HOMO = -0.458186 8687 LUMO = 0.296206 8688 8689 Time after variat. SCF: 37.1 8690 Time prior to 1st pass: 37.1 8691 8692 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 8693 Record size in doubles = 12289 No. of grid_pts per rec = 3070 8694 Max. records in memory = 8 Max. recs in file = 253312716 8695 8696 8697 Memory utilization after 1st SCF pass: 8698 Heap Space remaining (MW): 13.00 13002926 8699 Stack Space remaining (MW): 13.11 13106904 8700 8701 convergence iter energy DeltaE RMS-Dens Diis-err time 8702 ---------------- ----- ----------------- --------- --------- --------- ------ 8703 d= 0,ls=0.0,diis 1 -7230.1054723733 -7.23D+03 1.42D-02 1.69D+00 37.4 8704 d= 0,ls=0.0,diis 2 -7230.1086420025 -3.17D-03 5.15D-03 2.92D-03 37.7 8705 d= 0,ls=0.0,diis 3 -7230.1086893323 -4.73D-05 2.56D-03 1.84D-03 38.1 8706 d= 0,ls=0.0,diis 4 -7230.1090136721 -3.24D-04 8.10D-05 1.70D-06 38.4 8707 d= 0,ls=0.0,diis 5 -7230.1090139764 -3.04D-07 8.47D-07 4.20D-11 38.7 8708 8709 8710 Total DFT energy = -7230.109013976378 8711 One electron energy = -9929.637544286908 8712 Coulomb energy = 2877.190850319718 8713 Exchange-Corr. energy = -177.662320009187 8714 Nuclear repulsion energy = 0.000000000000 8715 8716 Numeric. integr. density = 54.000000043266 8717 8718 Total iterative time = 1.6s 8719 8720 8721 8722 DFT Final Molecular Orbital Analysis 8723 ------------------------------------ 8724 8725 Vector 17 Occ=2.000000D+00 E=-5.009547D+00 8726 MO Center= 3.9D-16, -2.6D-16, 1.3D-16, r^2= 1.9D-01 8727 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8728 ----- ------------ --------------- ----- ------------ --------------- 8729 14 1.046560 1 Xe py 11 0.642983 1 Xe py 8730 15 -0.477609 1 Xe pz 13 0.306487 1 Xe px 8731 12 -0.293432 1 Xe pz 8 -0.188491 1 Xe py 8732 10 0.188298 1 Xe px 8733 8734 Vector 18 Occ=2.000000D+00 E=-5.009547D+00 8735 MO Center= 1.6D-16, -4.8D-16, -8.9D-17, r^2= 1.9D-01 8736 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8737 ----- ------------ --------------- ----- ------------ --------------- 8738 13 1.150284 1 Xe px 10 0.706708 1 Xe px 8739 14 -0.272069 1 Xe py 7 -0.207172 1 Xe px 8740 11 -0.167153 1 Xe py 8741 8742 Vector 19 Occ=2.000000D+00 E=-2.233436D+00 8743 MO Center= -7.6D-17, -1.5D-16, -1.1D-16, r^2= 2.5D-01 8744 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8745 ----- ------------ --------------- ----- ------------ --------------- 8746 33 1.071689 1 Xe dzz 28 -0.632507 1 Xe dxx 8747 31 -0.439182 1 Xe dyy 27 -0.428797 1 Xe dzz 8748 22 0.253075 1 Xe dxx 25 0.175723 1 Xe dyy 8749 8750 Vector 20 Occ=2.000000D+00 E=-2.233436D+00 8751 MO Center= -1.7D-16, 9.4D-16, -5.8D-17, r^2= 2.5D-01 8752 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8753 ----- ------------ --------------- ----- ------------ --------------- 8754 31 0.974912 1 Xe dyy 28 -0.859630 1 Xe dxx 8755 25 -0.390075 1 Xe dyy 22 0.343950 1 Xe dxx 8756 29 -0.199989 1 Xe dxy 32 -0.178821 1 Xe dyz 8757 8758 Vector 21 Occ=2.000000D+00 E=-2.233436D+00 8759 MO Center= 2.8D-16, 4.4D-16, -1.2D-16, r^2= 2.5D-01 8760 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8761 ----- ------------ --------------- ----- ------------ --------------- 8762 29 1.807142 1 Xe dxy 23 -0.723062 1 Xe dxy 8763 30 -0.383708 1 Xe dxz 32 -0.175216 1 Xe dyz 8764 24 0.153527 1 Xe dxz 8765 8766 Vector 22 Occ=2.000000D+00 E=-2.233436D+00 8767 MO Center= -1.0D-16, -7.5D-18, 2.6D-17, r^2= 2.5D-01 8768 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8769 ----- ------------ --------------- ----- ------------ --------------- 8770 30 1.757740 1 Xe dxz 24 -0.703295 1 Xe dxz 8771 32 0.471309 1 Xe dyz 29 0.418739 1 Xe dxy 8772 26 -0.188577 1 Xe dyz 23 -0.167543 1 Xe dxy 8773 8774 Vector 23 Occ=2.000000D+00 E=-2.233436D+00 8775 MO Center= -4.4D-17, 4.5D-17, -5.5D-16, r^2= 2.5D-01 8776 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8777 ----- ------------ --------------- ----- ------------ --------------- 8778 32 1.789571 1 Xe dyz 26 -0.716032 1 Xe dyz 8779 30 -0.490400 1 Xe dxz 24 0.196216 1 Xe dxz 8780 8781 Vector 24 Occ=2.000000D+00 E=-6.118706D-01 8782 MO Center= -9.7D-16, 9.8D-16, -2.5D-15, r^2= 1.2D+00 8783 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8784 ----- ------------ --------------- ----- ------------ --------------- 8785 5 0.702483 1 Xe s 4 0.574903 1 Xe s 8786 6 -0.393016 1 Xe s 3 -0.282741 1 Xe s 8787 8788 Vector 25 Occ=2.000000D+00 E=-2.628950D-01 8789 MO Center= -2.9D-15, -8.0D-15, -5.1D-15, r^2= 1.8D+00 8790 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8791 ----- ------------ --------------- ----- ------------ --------------- 8792 17 0.882495 1 Xe py 14 0.527860 1 Xe py 8793 20 0.255052 1 Xe py 11 0.238260 1 Xe py 8794 16 -0.195051 1 Xe px 18 -0.152616 1 Xe pz 8795 8796 Vector 26 Occ=2.000000D+00 E=-2.628950D-01 8797 MO Center= -1.3D-15, 5.6D-15, -7.5D-15, r^2= 1.8D+00 8798 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8799 ----- ------------ --------------- ----- ------------ --------------- 8800 16 0.672590 1 Xe px 18 0.571414 1 Xe pz 8801 13 0.402306 1 Xe px 15 0.341788 1 Xe pz 8802 17 0.247476 1 Xe py 19 0.194387 1 Xe px 8803 10 0.181588 1 Xe px 21 0.165145 1 Xe pz 8804 12 0.154272 1 Xe pz 8805 8806 Vector 27 Occ=2.000000D+00 E=-2.628950D-01 8807 MO Center= -2.6D-14, 3.3D-14, 3.8D-14, r^2= 1.8D+00 8808 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8809 ----- ------------ --------------- ----- ------------ --------------- 8810 18 0.700235 1 Xe pz 16 -0.591365 1 Xe px 8811 15 0.418843 1 Xe pz 13 -0.353722 1 Xe px 8812 21 0.202376 1 Xe pz 12 0.189052 1 Xe pz 8813 19 -0.170912 1 Xe px 10 -0.159659 1 Xe px 8814 8815 Vector 28 Occ=0.000000D+00 E= 1.699083D-01 8816 MO Center= -9.3D-14, -1.7D-13, 2.6D-14, r^2= 4.3D+00 8817 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8818 ----- ------------ --------------- ----- ------------ --------------- 8819 6 5.086945 1 Xe s 5 1.715251 1 Xe s 8820 34 -1.294259 1 Xe dxx 37 -1.294259 1 Xe dyy 8821 39 -1.294259 1 Xe dzz 4 0.749834 1 Xe s 8822 28 0.690090 1 Xe dxx 31 0.690090 1 Xe dyy 8823 33 0.690090 1 Xe dzz 3 -0.385933 1 Xe s 8824 8825 Vector 29 Occ=0.000000D+00 E= 1.866951D-01 8826 MO Center= -8.9D-15, 2.7D-14, 4.0D-14, r^2= 4.9D+00 8827 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8828 ----- ------------ --------------- ----- ------------ --------------- 8829 21 -1.213367 1 Xe pz 18 1.124227 1 Xe pz 8830 20 -0.551982 1 Xe py 17 0.511431 1 Xe py 8831 15 0.455723 1 Xe pz 14 0.207316 1 Xe py 8832 12 0.195105 1 Xe pz 8833 8834 Vector 30 Occ=0.000000D+00 E= 1.866951D-01 8835 MO Center= 1.5D-14, -4.8D-15, 8.9D-15, r^2= 4.9D+00 8836 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8837 ----- ------------ --------------- ----- ------------ --------------- 8838 19 -1.204428 1 Xe px 16 1.115945 1 Xe px 8839 20 0.501486 1 Xe py 17 -0.464645 1 Xe py 8840 13 0.452365 1 Xe px 21 -0.278106 1 Xe pz 8841 18 0.257675 1 Xe pz 10 0.193668 1 Xe px 8842 14 -0.188351 1 Xe py 8843 8844 Vector 31 Occ=0.000000D+00 E= 1.866951D-01 8845 MO Center= 8.2D-14, 1.6D-13, -6.5D-14, r^2= 4.9D+00 8846 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8847 ----- ------------ --------------- ----- ------------ --------------- 8848 20 -1.106032 1 Xe py 17 1.024777 1 Xe py 8849 19 -0.571224 1 Xe px 16 0.529259 1 Xe px 8850 21 0.479454 1 Xe pz 18 -0.444230 1 Xe pz 8851 14 0.415409 1 Xe py 13 0.214543 1 Xe px 8852 15 -0.180076 1 Xe pz 11 0.177846 1 Xe py 8853 8854 Vector 32 Occ=0.000000D+00 E= 2.913543D-01 8855 MO Center= -1.9D-15, -3.4D-15, 9.4D-15, r^2= 1.9D+00 8856 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8857 ----- ------------ --------------- ----- ------------ --------------- 8858 39 0.901251 1 Xe dzz 37 -0.680427 1 Xe dyy 8859 38 0.558829 1 Xe dyz 35 -0.553939 1 Xe dxy 8860 33 0.306153 1 Xe dzz 31 -0.231140 1 Xe dyy 8861 34 -0.220824 1 Xe dxx 36 0.193022 1 Xe dxz 8862 32 0.189833 1 Xe dyz 29 -0.188172 1 Xe dxy 8863 8864 Vector 33 Occ=0.000000D+00 E= 2.913543D-01 8865 MO Center= -2.0D-15, 4.9D-15, -3.8D-15, r^2= 1.9D+00 8866 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8867 ----- ------------ --------------- ----- ------------ --------------- 8868 34 0.873413 1 Xe dxx 35 -0.831444 1 Xe dxy 8869 38 0.555248 1 Xe dyz 39 -0.494104 1 Xe dzz 8870 37 -0.379309 1 Xe dyy 28 0.296697 1 Xe dxx 8871 29 -0.282440 1 Xe dxy 32 0.188617 1 Xe dyz 8872 33 -0.167846 1 Xe dzz 8873 8874 Vector 34 Occ=0.000000D+00 E= 2.913543D-01 8875 MO Center= -6.1D-15, -1.9D-15, 1.5D-15, r^2= 1.9D+00 8876 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8877 ----- ------------ --------------- ----- ------------ --------------- 8878 35 1.435181 1 Xe dxy 37 -0.585015 1 Xe dyy 8879 29 0.487528 1 Xe dxy 34 0.463305 1 Xe dxx 8880 36 -0.308425 1 Xe dxz 31 -0.198728 1 Xe dyy 8881 23 -0.173490 1 Xe dxy 28 0.157384 1 Xe dxx 8882 8883 Vector 35 Occ=0.000000D+00 E= 2.913543D-01 8884 MO Center= 3.3D-15, 2.6D-15, -1.5D-15, r^2= 1.9D+00 8885 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8886 ----- ------------ --------------- ----- ------------ --------------- 8887 38 1.198570 1 Xe dyz 36 1.187997 1 Xe dxz 8888 35 0.492646 1 Xe dxy 32 0.407152 1 Xe dyz 8889 30 0.403560 1 Xe dxz 37 0.262948 1 Xe dyy 8890 39 -0.171337 1 Xe dzz 29 0.167351 1 Xe dxy 8891 8892 Vector 36 Occ=0.000000D+00 E= 2.913543D-01 8893 MO Center= 4.0D-14, -4.6D-14, -3.6D-14, r^2= 1.9D+00 8894 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8895 ----- ------------ --------------- ----- ------------ --------------- 8896 36 1.325749 1 Xe dxz 38 -1.114058 1 Xe dyz 8897 30 0.450354 1 Xe dxz 32 -0.378443 1 Xe dyz 8898 37 -0.288484 1 Xe dyy 34 0.258466 1 Xe dxx 8899 24 -0.160262 1 Xe dxz 8900 8901 Vector 37 Occ=0.000000D+00 E= 1.135021D+00 8902 MO Center= 1.6D-15, 4.4D-15, -2.2D-15, r^2= 2.7D+00 8903 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8904 ----- ------------ --------------- ----- ------------ --------------- 8905 6 5.723717 1 Xe s 34 -2.728334 1 Xe dxx 8906 37 -2.728334 1 Xe dyy 39 -2.728334 1 Xe dzz 8907 28 1.536010 1 Xe dxx 31 1.536010 1 Xe dyy 8908 33 1.536010 1 Xe dzz 5 -1.436532 1 Xe s 8909 4 1.317199 1 Xe s 2 -0.152331 1 Xe s 8910 8911 8912 Task times cpu: 2.1s wall: 2.1s 8913 8914 8915 NWChem Input Module 8916 ------------------- 8917 8918 8919 8920 NWChem DFT Module 8921 ----------------- 8922 8923 8924 8925 8926 Summary of "ao basis" -> "ao basis" (cartesian) 8927 ------------------------------------------------------------------------------ 8928 Tag Description Shells Functions and Types 8929 ---------------- ------------------------------ ------ --------------------- 8930 Xe user specified 14 39 6s5p3d 8931 8932 8933 Caching 1-el integrals 8934 8935 General Information 8936 ------------------- 8937 SCF calculation type: DFT 8938 Wavefunction type: closed shell. 8939 No. of atoms : 1 8940 No. of electrons : 54 8941 Alpha electrons : 27 8942 Beta electrons : 27 8943 Charge : 0 8944 Spin multiplicity: 1 8945 Use of symmetry is: off; symmetry adaption is: off 8946 Maximum number of iterations: 30 8947 AO basis - number of functions: 39 8948 number of shells: 14 8949 Convergence on energy requested: 1.00D-06 8950 Convergence on density requested: 1.00D-05 8951 Convergence on gradient requested: 5.00D-04 8952 8953 XC Information 8954 -------------- 8955 Slater Exchange Functional 1.000 local 8956 VWN V Correlation Functional 1.000 local 8957 8958 Grid Information 8959 ---------------- 8960 Grid used for XC integration: medium 8961 Radial quadrature: Mura-Knowles 8962 Angular quadrature: Lebedev. 8963 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 8964 --- ---------- --------- --------- --------- 8965 Xe 1.40 123 6.0 590 8966 Grid pruning is: on 8967 Number of quadrature shells: 123 8968 Spatial weights used: Erf1 8969 8970 Convergence Information 8971 ----------------------- 8972 Convergence aids based upon iterative change in 8973 total energy or number of iterations. 8974 Levelshifting, if invoked, occurs when the 8975 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 8976 DIIS, if invoked, will attempt to extrapolate 8977 using up to (NFOCK): 10 stored Fock matrices. 8978 8979 Damping( 0%) Levelshifting(0.5) DIIS 8980 --------------- ------------------- --------------- 8981 dE on: start ASAP start 8982 dE off: 2 iters 30 iters 30 iters 8983 8984 8985 Screening Tolerance Information 8986 ------------------------------- 8987 Density screening/tol_rho: 1.00D-10 8988 AO Gaussian exp screening on grid/accAOfunc: 14 8989 CD Gaussian exp screening on grid/accCDfunc: 20 8990 XC Gaussian exp screening on grid/accXCfunc: 20 8991 Schwarz screening/accCoul: 1.00D-08 8992 8993 ================================== 8994 === Current Density Functional === 8995 ================================== 8996 8997 1.00000000 M05-2X Exchange (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) 8998 8999 Superposition of Atomic Density Guess 9000 ------------------------------------- 9001 9002 Sum of atomic energies: -7231.25406038 9003 9004 Non-variational initial energy 9005 ------------------------------ 9006 9007 Total energy = -7231.254059 9008 1-e energy = -9930.471514 9009 2-e energy = 2699.217456 9010 HOMO = -0.458186 9011 LUMO = 0.296206 9012 9013 Time after variat. SCF: 39.1 9014 Time prior to 1st pass: 39.1 9015 9016 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 9017 Record size in doubles = 12289 No. of grid_pts per rec = 3070 9018 Max. records in memory = 8 Max. recs in file = 253312716 9019 9020 9021 Memory utilization after 1st SCF pass: 9022 Heap Space remaining (MW): 13.00 13002926 9023 Stack Space remaining (MW): 13.11 13106904 9024 9025 convergence iter energy DeltaE RMS-Dens Diis-err time 9026 ---------------- ----- ----------------- --------- --------- --------- ------ 9027 d= 0,ls=0.0,diis 1 -7228.7340149404 -7.23D+03 4.12D-02 5.41D+01 39.5 9028 d= 0,ls=0.0,diis 2 -7228.7806140509 -4.66D-02 7.01D-03 2.70D-02 39.8 9029 d= 0,ls=0.0,diis 3 -7228.7807638125 -1.50D-04 3.56D-03 2.17D-03 40.1 9030 d= 0,ls=0.0,diis 4 -7228.7810021084 -2.38D-04 1.05D-03 2.73D-04 40.4 9031 d= 0,ls=0.0,diis 5 -7228.7810479250 -4.58D-05 5.59D-05 5.29D-07 40.8 9032 d= 0,ls=0.0,diis 6 -7228.7810480533 -1.28D-07 9.43D-07 1.39D-10 41.1 9033 9034 9035 Total DFT energy = -7228.781048053315 9036 One electron energy = -9928.076704794328 9037 Coulomb energy = 2875.510808545161 9038 Exchange-Corr. energy = -176.215151804148 9039 Nuclear repulsion energy = 0.000000000000 9040 9041 Numeric. integr. density = 54.000000040053 9042 9043 Total iterative time = 2.0s 9044 9045 9046 9047 DFT Final Molecular Orbital Analysis 9048 ------------------------------------ 9049 9050 Vector 17 Occ=2.000000D+00 E=-4.803426D+00 9051 MO Center= -5.0D-16, 5.9D-17, 2.2D-16, r^2= 1.9D-01 9052 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9053 ----- ------------ --------------- ----- ------------ --------------- 9054 13 1.073207 1 Xe px 10 0.663879 1 Xe px 9055 15 0.409270 1 Xe pz 14 -0.294784 1 Xe py 9056 12 0.253172 1 Xe pz 7 -0.195382 1 Xe px 9057 11 -0.182352 1 Xe py 9058 9059 Vector 18 Occ=2.000000D+00 E=-4.803426D+00 9060 MO Center= 8.1D-17, 8.4D-17, 2.4D-16, r^2= 1.9D-01 9061 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9062 ----- ------------ --------------- ----- ------------ --------------- 9063 14 0.844094 1 Xe py 15 -0.674229 1 Xe pz 9064 11 0.522152 1 Xe py 13 0.488971 1 Xe px 9065 12 -0.417074 1 Xe pz 10 0.302475 1 Xe px 9066 8 -0.153671 1 Xe py 9067 9068 Vector 19 Occ=2.000000D+00 E=-2.175885D+00 9069 MO Center= 2.1D-16, -3.4D-16, -8.4D-17, r^2= 2.5D-01 9070 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9071 ----- ------------ --------------- ----- ------------ --------------- 9072 28 0.937816 1 Xe dxx 31 -0.887275 1 Xe dyy 9073 22 -0.373829 1 Xe dxx 25 0.353683 1 Xe dyy 9074 29 0.263251 1 Xe dxy 32 -0.227819 1 Xe dyz 9075 30 -0.158305 1 Xe dxz 9076 9077 Vector 20 Occ=2.000000D+00 E=-2.175885D+00 9078 MO Center= 1.7D-16, -1.6D-16, 1.9D-17, r^2= 2.5D-01 9079 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9080 ----- ------------ --------------- ----- ------------ --------------- 9081 29 1.822207 1 Xe dxy 23 -0.726363 1 Xe dxy 9082 32 0.322404 1 Xe dyz 9083 9084 Vector 21 Occ=2.000000D+00 E=-2.175885D+00 9085 MO Center= 8.5D-17, -3.7D-16, 2.5D-16, r^2= 2.5D-01 9086 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9087 ----- ------------ --------------- ----- ------------ --------------- 9088 33 1.065517 1 Xe dzz 31 -0.560555 1 Xe dyy 9089 28 -0.504962 1 Xe dxx 27 -0.424733 1 Xe dzz 9090 25 0.223447 1 Xe dyy 32 -0.207250 1 Xe dyz 9091 22 0.201287 1 Xe dxx 30 -0.172752 1 Xe dxz 9092 9093 Vector 22 Occ=2.000000D+00 E=-2.175885D+00 9094 MO Center= 1.1D-18, -9.2D-17, -1.2D-16, r^2= 2.5D-01 9095 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9096 ----- ------------ --------------- ----- ------------ --------------- 9097 32 1.690437 1 Xe dyz 26 -0.673837 1 Xe dyz 9098 30 0.619229 1 Xe dxz 29 -0.299332 1 Xe dxy 9099 24 -0.246835 1 Xe dxz 31 -0.225634 1 Xe dyy 9100 9101 Vector 23 Occ=2.000000D+00 E=-2.175885D+00 9102 MO Center= 3.8D-16, -1.4D-16, 2.1D-16, r^2= 2.5D-01 9103 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9104 ----- ------------ --------------- ----- ------------ --------------- 9105 30 1.743977 1 Xe dxz 24 -0.695179 1 Xe dxz 9106 32 -0.654605 1 Xe dyz 26 0.260937 1 Xe dyz 9107 9108 Vector 24 Occ=2.000000D+00 E=-5.952976D-01 9109 MO Center= -6.6D-16, -5.9D-16, 3.3D-16, r^2= 1.2D+00 9110 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9111 ----- ------------ --------------- ----- ------------ --------------- 9112 4 0.666211 1 Xe s 5 0.655881 1 Xe s 9113 6 -0.326662 1 Xe s 3 -0.298430 1 Xe s 9114 9115 Vector 25 Occ=2.000000D+00 E=-2.623328D-01 9116 MO Center= 3.3D-15, 5.8D-15, -2.5D-15, r^2= 1.8D+00 9117 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9118 ----- ------------ --------------- ----- ------------ --------------- 9119 17 0.663486 1 Xe py 18 0.608449 1 Xe pz 9120 14 0.399913 1 Xe py 15 0.366739 1 Xe pz 9121 16 0.216251 1 Xe px 11 0.182189 1 Xe py 9122 20 0.182656 1 Xe py 12 0.167077 1 Xe pz 9123 21 0.167504 1 Xe pz 9124 9125 Vector 26 Occ=2.000000D+00 E=-2.623328D-01 9126 MO Center= -9.7D-16, 6.9D-16, 6.7D-16, r^2= 1.8D+00 9127 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9128 ----- ------------ --------------- ----- ------------ --------------- 9129 16 0.896343 1 Xe px 13 0.540266 1 Xe px 9130 10 0.246131 1 Xe px 19 0.246760 1 Xe px 9131 17 -0.216817 1 Xe py 9132 9133 Vector 27 Occ=2.000000D+00 E=-2.623328D-01 9134 MO Center= 2.5D-16, -8.8D-16, -2.3D-16, r^2= 1.8D+00 9135 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9136 ----- ------------ --------------- ----- ------------ --------------- 9137 18 0.692986 1 Xe pz 17 -0.608248 1 Xe py 9138 15 0.417694 1 Xe pz 14 -0.366618 1 Xe py 9139 12 0.190290 1 Xe pz 21 0.190777 1 Xe pz 9140 11 -0.167021 1 Xe py 20 -0.167449 1 Xe py 9141 9142 Vector 28 Occ=0.000000D+00 E= 1.617033D-01 9143 MO Center= 7.0D-13, -4.8D-13, -6.0D-13, r^2= 4.3D+00 9144 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9145 ----- ------------ --------------- ----- ------------ --------------- 9146 6 5.196195 1 Xe s 5 1.661403 1 Xe s 9147 34 -1.350504 1 Xe dxx 37 -1.350504 1 Xe dyy 9148 39 -1.350504 1 Xe dzz 4 0.858692 1 Xe s 9149 28 0.758776 1 Xe dxx 31 0.758776 1 Xe dyy 9150 33 0.758776 1 Xe dzz 3 -0.395528 1 Xe s 9151 9152 Vector 29 Occ=0.000000D+00 E= 1.819902D-01 9153 MO Center= -4.7D-13, 6.5D-13, 6.0D-13, r^2= 5.0D+00 9154 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9155 ----- ------------ --------------- ----- ------------ --------------- 9156 20 -0.871143 1 Xe py 17 0.801456 1 Xe py 9157 21 -0.794249 1 Xe pz 18 0.730714 1 Xe pz 9158 19 0.628465 1 Xe px 16 -0.578192 1 Xe px 9159 14 0.326592 1 Xe py 15 0.297764 1 Xe pz 9160 13 -0.235612 1 Xe px 9161 9162 Vector 30 Occ=0.000000D+00 E= 1.819902D-01 9163 MO Center= -3.1D-14, -1.2D-13, 1.2D-13, r^2= 5.0D+00 9164 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9165 ----- ------------ --------------- ----- ------------ --------------- 9166 20 -0.979841 1 Xe py 17 0.901459 1 Xe py 9167 21 0.870712 1 Xe pz 18 -0.801061 1 Xe pz 9168 14 0.367343 1 Xe py 15 -0.326431 1 Xe pz 9169 19 -0.257801 1 Xe px 16 0.237178 1 Xe px 9170 11 0.158639 1 Xe py 9171 9172 Vector 31 Occ=0.000000D+00 E= 1.819902D-01 9173 MO Center= -1.9D-13, -4.8D-14, -1.1D-13, r^2= 5.0D+00 9174 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9175 ----- ------------ --------------- ----- ------------ --------------- 9176 19 -1.150330 1 Xe px 16 1.058311 1 Xe px 9177 21 -0.629061 1 Xe pz 18 0.578740 1 Xe pz 9178 13 0.431260 1 Xe px 20 -0.256343 1 Xe py 9179 15 0.235835 1 Xe pz 17 0.235837 1 Xe py 9180 10 0.186241 1 Xe px 9181 9182 Vector 32 Occ=0.000000D+00 E= 2.744540D-01 9183 MO Center= -4.4D-16, 8.6D-16, -7.8D-18, r^2= 1.9D+00 9184 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9185 ----- ------------ --------------- ----- ------------ --------------- 9186 38 1.669714 1 Xe dyz 32 0.569437 1 Xe dyz 9187 35 0.535105 1 Xe dxy 36 0.474609 1 Xe dxz 9188 26 -0.202231 1 Xe dyz 29 0.182491 1 Xe dxy 9189 30 0.161860 1 Xe dxz 9190 9191 Vector 33 Occ=0.000000D+00 E= 2.744540D-01 9192 MO Center= -1.0D-14, 1.3D-15, -9.3D-15, r^2= 1.9D+00 9193 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9194 ----- ------------ --------------- ----- ------------ --------------- 9195 34 0.941264 1 Xe dxx 39 -0.871025 1 Xe dzz 9196 28 0.321007 1 Xe dxx 33 -0.297053 1 Xe dzz 9197 9198 Vector 34 Occ=0.000000D+00 E= 2.744540D-01 9199 MO Center= -1.2D-15, -9.5D-15, 2.3D-15, r^2= 1.9D+00 9200 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9201 ----- ------------ --------------- ----- ------------ --------------- 9202 37 1.036071 1 Xe dyy 39 -0.580250 1 Xe dzz 9203 34 -0.455821 1 Xe dxx 31 0.353340 1 Xe dyy 9204 35 0.256460 1 Xe dxy 33 -0.197888 1 Xe dzz 9205 28 -0.155453 1 Xe dxx 9206 9207 Vector 35 Occ=0.000000D+00 E= 2.744540D-01 9208 MO Center= -5.2D-15, 3.5D-15, 1.2D-15, r^2= 1.9D+00 9209 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9210 ----- ------------ --------------- ----- ------------ --------------- 9211 35 1.717122 1 Xe dxy 29 0.585605 1 Xe dxy 9212 38 -0.495302 1 Xe dyz 36 -0.211452 1 Xe dxz 9213 23 -0.207973 1 Xe dxy 32 -0.168917 1 Xe dyz 9214 9215 Vector 36 Occ=0.000000D+00 E= 2.744540D-01 9216 MO Center= 2.1D-15, -6.4D-16, -5.8D-16, r^2= 1.9D+00 9217 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9218 ----- ------------ --------------- ----- ------------ --------------- 9219 36 1.741713 1 Xe dxz 30 0.593991 1 Xe dxz 9220 38 -0.513996 1 Xe dyz 24 -0.210951 1 Xe dxz 9221 32 -0.175293 1 Xe dyz 9222 9223 Vector 37 Occ=0.000000D+00 E= 1.096969D+00 9224 MO Center= 2.0D-15, -1.9D-15, -1.8D-15, r^2= 2.6D+00 9225 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9226 ----- ------------ --------------- ----- ------------ --------------- 9227 6 5.622684 1 Xe s 34 -2.691561 1 Xe dxx 9228 37 -2.691561 1 Xe dyy 39 -2.691561 1 Xe dzz 9229 28 1.471999 1 Xe dxx 31 1.471999 1 Xe dyy 9230 33 1.471999 1 Xe dzz 5 -1.432716 1 Xe s 9231 4 1.192846 1 Xe s 2 -0.158421 1 Xe s 9232 9233 9234 Task times cpu: 2.4s wall: 2.4s 9235 9236 9237 NWChem Input Module 9238 ------------------- 9239 9240 9241 9242 NWChem DFT Module 9243 ----------------- 9244 9245 9246 9247 9248 Summary of "ao basis" -> "ao basis" (cartesian) 9249 ------------------------------------------------------------------------------ 9250 Tag Description Shells Functions and Types 9251 ---------------- ------------------------------ ------ --------------------- 9252 Xe user specified 14 39 6s5p3d 9253 9254 9255 Caching 1-el integrals 9256 9257 General Information 9258 ------------------- 9259 SCF calculation type: DFT 9260 Wavefunction type: closed shell. 9261 No. of atoms : 1 9262 No. of electrons : 54 9263 Alpha electrons : 27 9264 Beta electrons : 27 9265 Charge : 0 9266 Spin multiplicity: 1 9267 Use of symmetry is: off; symmetry adaption is: off 9268 Maximum number of iterations: 30 9269 AO basis - number of functions: 39 9270 number of shells: 14 9271 Convergence on energy requested: 1.00D-06 9272 Convergence on density requested: 1.00D-05 9273 Convergence on gradient requested: 5.00D-04 9274 9275 XC Information 9276 -------------- 9277 Slater Exchange Functional 1.000 local 9278 VWN V Correlation Functional 1.000 local 9279 9280 Grid Information 9281 ---------------- 9282 Grid used for XC integration: medium 9283 Radial quadrature: Mura-Knowles 9284 Angular quadrature: Lebedev. 9285 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 9286 --- ---------- --------- --------- --------- 9287 Xe 1.40 123 6.0 590 9288 Grid pruning is: on 9289 Number of quadrature shells: 123 9290 Spatial weights used: Erf1 9291 9292 Convergence Information 9293 ----------------------- 9294 Convergence aids based upon iterative change in 9295 total energy or number of iterations. 9296 Levelshifting, if invoked, occurs when the 9297 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 9298 DIIS, if invoked, will attempt to extrapolate 9299 using up to (NFOCK): 10 stored Fock matrices. 9300 9301 Damping( 0%) Levelshifting(0.5) DIIS 9302 --------------- ------------------- --------------- 9303 dE on: start ASAP start 9304 dE off: 2 iters 30 iters 30 iters 9305 9306 9307 Screening Tolerance Information 9308 ------------------------------- 9309 Density screening/tol_rho: 1.00D-10 9310 AO Gaussian exp screening on grid/accAOfunc: 14 9311 CD Gaussian exp screening on grid/accCDfunc: 20 9312 XC Gaussian exp screening on grid/accXCfunc: 20 9313 Schwarz screening/accCoul: 1.00D-08 9314 9315 ================================== 9316 === Current Density Functional === 9317 ================================== 9318 9319 1.00000000 M06 Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 9320 9321 Superposition of Atomic Density Guess 9322 ------------------------------------- 9323 9324 Sum of atomic energies: -7231.25406038 9325 9326 Non-variational initial energy 9327 ------------------------------ 9328 9329 Total energy = -7231.254059 9330 1-e energy = -9930.471514 9331 2-e energy = 2699.217456 9332 HOMO = -0.458186 9333 LUMO = 0.296206 9334 9335 Time after variat. SCF: 41.5 9336 Time prior to 1st pass: 41.5 9337 9338 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 9339 Record size in doubles = 12289 No. of grid_pts per rec = 3070 9340 Max. records in memory = 8 Max. recs in file = 253312716 9341 9342 9343 Memory utilization after 1st SCF pass: 9344 Heap Space remaining (MW): 13.00 13002926 9345 Stack Space remaining (MW): 13.11 13106904 9346 9347 convergence iter energy DeltaE RMS-Dens Diis-err time 9348 ---------------- ----- ----------------- --------- --------- --------- ------ 9349 d= 0,ls=0.0,diis 1 -7181.6878942332 -7.18D+03 7.29D-02 3.35D+01 41.8 9350 d= 0,ls=0.0,diis 2 -7181.7229612477 -3.51D-02 5.02D-02 4.16D-01 42.2 9351 d= 0,ls=0.0,diis 3 -7181.7342518385 -1.13D-02 2.53D-02 2.21D-01 42.5 9352 d= 0,ls=0.0,diis 4 -7181.7678789994 -3.36D-02 1.30D-03 5.92D-04 42.8 9353 d= 0,ls=0.0,diis 5 -7181.7679754007 -9.64D-05 1.75D-04 1.66D-06 43.2 9354 d= 0,ls=0.0,diis 6 -7181.7679755646 -1.64D-07 2.31D-05 5.41D-08 43.5 9355 d= 0,ls=0.0,diis 7 -7181.7679755780 -1.34D-08 6.67D-08 3.25D-12 43.8 9356 9357 9358 Total DFT energy = -7181.767975577972 9359 One electron energy = -9917.039159612912 9360 Coulomb energy = 2864.187123286023 9361 Exchange-Corr. energy = -128.915939251083 9362 Nuclear repulsion energy = 0.000000000000 9363 9364 Numeric. integr. density = 54.000000069030 9365 9366 Total iterative time = 2.3s 9367 9368 9369 9370 DFT Final Molecular Orbital Analysis 9371 ------------------------------------ 9372 9373 Vector 17 Occ=2.000000D+00 E=-4.770800D+00 9374 MO Center= -4.0D-16, -2.6D-16, -5.8D-16, r^2= 2.0D-01 9375 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9376 ----- ------------ --------------- ----- ------------ --------------- 9377 15 0.804523 1 Xe pz 13 -0.723141 1 Xe px 9378 12 0.502566 1 Xe pz 14 -0.461646 1 Xe py 9379 10 -0.451728 1 Xe px 11 -0.288379 1 Xe py 9380 9381 Vector 18 Occ=2.000000D+00 E=-4.770800D+00 9382 MO Center= 2.1D-16, 1.2D-15, -5.0D-17, r^2= 2.0D-01 9383 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9384 ----- ------------ --------------- ----- ------------ --------------- 9385 14 1.041854 1 Xe py 11 0.650820 1 Xe py 9386 13 -0.532599 1 Xe px 10 -0.332701 1 Xe px 9387 8 -0.192988 1 Xe py 9388 9389 Vector 19 Occ=2.000000D+00 E=-2.007710D+00 9390 MO Center= 7.4D-17, 6.8D-17, 2.0D-16, r^2= 2.6D-01 9391 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9392 ----- ------------ --------------- ----- ------------ --------------- 9393 28 1.048395 1 Xe dxx 33 -0.613427 1 Xe dzz 9394 31 -0.434969 1 Xe dyy 22 -0.429221 1 Xe dxx 9395 30 0.284127 1 Xe dxz 27 0.251142 1 Xe dzz 9396 25 0.178080 1 Xe dyy 9397 9398 Vector 20 Occ=2.000000D+00 E=-2.007710D+00 9399 MO Center= 9.6D-16, -3.5D-16, 1.0D-15, r^2= 2.6D-01 9400 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9401 ----- ------------ --------------- ----- ------------ --------------- 9402 30 1.387970 1 Xe dxz 33 0.632217 1 Xe dzz 9403 31 -0.581670 1 Xe dyy 24 -0.568246 1 Xe dxz 9404 27 -0.258834 1 Xe dzz 25 0.238140 1 Xe dyy 9405 9406 Vector 21 Occ=2.000000D+00 E=-2.007710D+00 9407 MO Center= -8.6D-16, -7.4D-16, 6.7D-16, r^2= 2.6D-01 9408 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9409 ----- ------------ --------------- ----- ------------ --------------- 9410 30 0.960445 1 Xe dxz 29 0.850890 1 Xe dxy 9411 31 0.648738 1 Xe dyy 32 0.585045 1 Xe dyz 9412 33 -0.535681 1 Xe dzz 24 -0.393214 1 Xe dxz 9413 23 -0.348361 1 Xe dxy 25 -0.265598 1 Xe dyy 9414 26 -0.239522 1 Xe dyz 27 0.219312 1 Xe dzz 9415 9416 Vector 22 Occ=2.000000D+00 E=-2.007710D+00 9417 MO Center= -1.8D-16, 3.5D-16, 4.9D-16, r^2= 2.6D-01 9418 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9419 ----- ------------ --------------- ----- ------------ --------------- 9420 29 1.200128 1 Xe dxy 32 0.951674 1 Xe dyz 9421 30 -0.696777 1 Xe dxz 23 -0.491342 1 Xe dxy 9422 31 -0.441487 1 Xe dyy 26 -0.389623 1 Xe dyz 9423 24 0.285266 1 Xe dxz 33 0.279311 1 Xe dzz 9424 25 0.180748 1 Xe dyy 28 0.162176 1 Xe dxx 9425 9426 Vector 23 Occ=2.000000D+00 E=-2.007710D+00 9427 MO Center= 1.1D-16, -1.2D-16, -1.5D-16, r^2= 2.6D-01 9428 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9429 ----- ------------ --------------- ----- ------------ --------------- 9430 32 1.476109 1 Xe dyz 29 -1.107448 1 Xe dxy 9431 26 -0.604331 1 Xe dyz 23 0.453398 1 Xe dxy 9432 9433 Vector 24 Occ=2.000000D+00 E=-5.455785D-01 9434 MO Center= -1.1D-15, 4.4D-15, 9.6D-16, r^2= 1.3D+00 9435 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9436 ----- ------------ --------------- ----- ------------ --------------- 9437 5 0.682121 1 Xe s 6 -0.558696 1 Xe s 9438 4 0.478295 1 Xe s 3 -0.289810 1 Xe s 9439 9440 Vector 25 Occ=2.000000D+00 E=-1.973492D-01 9441 MO Center= -5.2D-15, 2.5D-15, -7.5D-15, r^2= 2.0D+00 9442 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9443 ----- ------------ --------------- ----- ------------ --------------- 9444 16 0.833779 1 Xe px 13 0.527639 1 Xe px 9445 19 0.327926 1 Xe px 10 0.243864 1 Xe px 9446 9447 Vector 26 Occ=2.000000D+00 E=-1.973492D-01 9448 MO Center= -1.2D-16, 4.3D-16, 4.2D-15, r^2= 2.0D+00 9449 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9450 ----- ------------ --------------- ----- ------------ --------------- 9451 18 0.845221 1 Xe pz 15 0.534880 1 Xe pz 9452 21 0.332426 1 Xe pz 12 0.247210 1 Xe pz 9453 9454 Vector 27 Occ=2.000000D+00 E=-1.973492D-01 9455 MO Center= 1.0D-15, -1.4D-14, -2.4D-14, r^2= 2.0D+00 9456 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9457 ----- ------------ --------------- ----- ------------ --------------- 9458 17 0.838197 1 Xe py 14 0.530435 1 Xe py 9459 20 0.329663 1 Xe py 11 0.245156 1 Xe py 9460 9461 Vector 28 Occ=0.000000D+00 E= 2.160153D-01 9462 MO Center= -8.0D-14, -5.4D-15, 8.8D-14, r^2= 4.2D+00 9463 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9464 ----- ------------ --------------- ----- ------------ --------------- 9465 6 4.956883 1 Xe s 5 1.806325 1 Xe s 9466 34 -1.234414 1 Xe dxx 37 -1.234414 1 Xe dyy 9467 39 -1.234414 1 Xe dzz 4 0.632669 1 Xe s 9468 28 0.599388 1 Xe dxx 31 0.599388 1 Xe dyy 9469 33 0.599388 1 Xe dzz 3 -0.403260 1 Xe s 9470 9471 Vector 29 Occ=0.000000D+00 E= 2.691526D-01 9472 MO Center= 8.2D-14, 1.4D-14, 5.2D-15, r^2= 4.8D+00 9473 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9474 ----- ------------ --------------- ----- ------------ --------------- 9475 19 -1.294641 1 Xe px 16 1.259276 1 Xe px 9476 13 0.533224 1 Xe px 20 -0.244364 1 Xe py 9477 17 0.237689 1 Xe py 10 0.233685 1 Xe px 9478 9479 Vector 30 Occ=0.000000D+00 E= 2.691526D-01 9480 MO Center= -2.4D-15, 3.2D-14, -7.2D-14, r^2= 4.8D+00 9481 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9482 ----- ------------ --------------- ----- ------------ --------------- 9483 21 -1.195795 1 Xe pz 18 1.163129 1 Xe pz 9484 20 0.551107 1 Xe py 17 -0.536052 1 Xe py 9485 15 0.492512 1 Xe pz 14 -0.226984 1 Xe py 9486 12 0.215843 1 Xe pz 9487 9488 Vector 31 Occ=0.000000D+00 E= 2.691526D-01 9489 MO Center= 3.2D-15, -2.9D-14, -1.5D-16, r^2= 4.8D+00 9490 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9491 ----- ------------ --------------- ----- ------------ --------------- 9492 20 -1.172296 1 Xe py 17 1.140272 1 Xe py 9493 21 -0.553069 1 Xe pz 18 0.537961 1 Xe pz 9494 14 0.482833 1 Xe py 19 0.239890 1 Xe px 9495 16 -0.233337 1 Xe px 15 0.227792 1 Xe pz 9496 11 0.211601 1 Xe py 9497 9498 Vector 32 Occ=0.000000D+00 E= 3.745227D-01 9499 MO Center= -1.3D-16, 5.8D-17, 7.8D-16, r^2= 1.8D+00 9500 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9501 ----- ------------ --------------- ----- ------------ --------------- 9502 36 1.484779 1 Xe dxz 38 0.915729 1 Xe dyz 9503 30 0.540370 1 Xe dxz 32 0.333270 1 Xe dyz 9504 35 0.285598 1 Xe dxy 39 0.229329 1 Xe dzz 9505 24 -0.197562 1 Xe dxz 34 -0.182303 1 Xe dxx 9506 9507 Vector 33 Occ=0.000000D+00 E= 3.745227D-01 9508 MO Center= -2.1D-15, 3.6D-15, -1.8D-15, r^2= 1.8D+00 9509 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9510 ----- ------------ --------------- ----- ------------ --------------- 9511 34 0.983689 1 Xe dxx 37 -0.662900 1 Xe dyy 9512 38 0.524950 1 Xe dyz 28 0.358003 1 Xe dxx 9513 39 -0.320789 1 Xe dzz 31 -0.241256 1 Xe dyy 9514 32 0.191050 1 Xe dyz 9515 9516 Vector 34 Occ=0.000000D+00 E= 3.745227D-01 9517 MO Center= 1.5D-16, -1.5D-16, -5.3D-16, r^2= 1.8D+00 9518 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9519 ----- ------------ --------------- ----- ------------ --------------- 9520 39 0.969227 1 Xe dzz 37 -0.789564 1 Xe dyy 9521 33 0.352740 1 Xe dzz 36 -0.296331 1 Xe dxz 9522 31 -0.287353 1 Xe dyy 34 -0.179663 1 Xe dxx 9523 9524 Vector 35 Occ=0.000000D+00 E= 3.745227D-01 9525 MO Center= -1.1D-15, -5.2D-15, 1.2D-15, r^2= 1.8D+00 9526 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9527 ----- ------------ --------------- ----- ------------ --------------- 9528 35 1.757852 1 Xe dxy 29 0.639752 1 Xe dxy 9529 36 -0.428470 1 Xe dxz 23 -0.233897 1 Xe dxy 9530 38 0.161464 1 Xe dyz 30 -0.155937 1 Xe dxz 9531 9532 Vector 36 Occ=0.000000D+00 E= 3.745227D-01 9533 MO Center= 4.5D-15, -2.0D-15, 8.5D-15, r^2= 1.8D+00 9534 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9535 ----- ------------ --------------- ----- ------------ --------------- 9536 38 1.462500 1 Xe dyz 36 -0.908116 1 Xe dxz 9537 32 0.532262 1 Xe dyz 35 -0.350635 1 Xe dxy 9538 30 -0.330499 1 Xe dxz 34 -0.258626 1 Xe dxx 9539 26 -0.194598 1 Xe dyz 37 0.187586 1 Xe dyy 9540 9541 Vector 37 Occ=0.000000D+00 E= 1.255973D+00 9542 MO Center= 9.8D-17, -6.5D-16, -3.5D-18, r^2= 2.8D+00 9543 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9544 ----- ------------ --------------- ----- ------------ --------------- 9545 6 5.822514 1 Xe s 34 -2.762107 1 Xe dxx 9546 37 -2.762107 1 Xe dyy 39 -2.762107 1 Xe dzz 9547 28 1.597300 1 Xe dxx 31 1.597300 1 Xe dyy 9548 33 1.597300 1 Xe dzz 5 -1.449417 1 Xe s 9549 4 1.409258 1 Xe s 2 -0.153539 1 Xe s 9550 9551 9552 Task times cpu: 2.7s wall: 2.7s 9553 9554 9555 NWChem Input Module 9556 ------------------- 9557 9558 9559 9560 NWChem DFT Module 9561 ----------------- 9562 9563 9564 9565 9566 Summary of "ao basis" -> "ao basis" (cartesian) 9567 ------------------------------------------------------------------------------ 9568 Tag Description Shells Functions and Types 9569 ---------------- ------------------------------ ------ --------------------- 9570 Xe user specified 14 39 6s5p3d 9571 9572 9573 Caching 1-el integrals 9574 9575 General Information 9576 ------------------- 9577 SCF calculation type: DFT 9578 Wavefunction type: closed shell. 9579 No. of atoms : 1 9580 No. of electrons : 54 9581 Alpha electrons : 27 9582 Beta electrons : 27 9583 Charge : 0 9584 Spin multiplicity: 1 9585 Use of symmetry is: off; symmetry adaption is: off 9586 Maximum number of iterations: 30 9587 AO basis - number of functions: 39 9588 number of shells: 14 9589 Convergence on energy requested: 1.00D-06 9590 Convergence on density requested: 1.00D-05 9591 Convergence on gradient requested: 5.00D-04 9592 9593 XC Information 9594 -------------- 9595 Slater Exchange Functional 1.000 local 9596 VWN V Correlation Functional 1.000 local 9597 9598 Grid Information 9599 ---------------- 9600 Grid used for XC integration: medium 9601 Radial quadrature: Mura-Knowles 9602 Angular quadrature: Lebedev. 9603 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 9604 --- ---------- --------- --------- --------- 9605 Xe 1.40 123 6.0 590 9606 Grid pruning is: on 9607 Number of quadrature shells: 123 9608 Spatial weights used: Erf1 9609 9610 Convergence Information 9611 ----------------------- 9612 Convergence aids based upon iterative change in 9613 total energy or number of iterations. 9614 Levelshifting, if invoked, occurs when the 9615 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 9616 DIIS, if invoked, will attempt to extrapolate 9617 using up to (NFOCK): 10 stored Fock matrices. 9618 9619 Damping( 0%) Levelshifting(0.5) DIIS 9620 --------------- ------------------- --------------- 9621 dE on: start ASAP start 9622 dE off: 2 iters 30 iters 30 iters 9623 9624 9625 Screening Tolerance Information 9626 ------------------------------- 9627 Density screening/tol_rho: 1.00D-10 9628 AO Gaussian exp screening on grid/accAOfunc: 14 9629 CD Gaussian exp screening on grid/accCDfunc: 20 9630 XC Gaussian exp screening on grid/accXCfunc: 20 9631 Schwarz screening/accCoul: 1.00D-08 9632 9633 ================================== 9634 === Current Density Functional === 9635 ================================== 9636 9637 1.00000000 M06-L Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 9638 9639 Superposition of Atomic Density Guess 9640 ------------------------------------- 9641 9642 Sum of atomic energies: -7231.25406038 9643 9644 Non-variational initial energy 9645 ------------------------------ 9646 9647 Total energy = -7231.254059 9648 1-e energy = -9930.471514 9649 2-e energy = 2699.217456 9650 HOMO = -0.458186 9651 LUMO = 0.296206 9652 9653 Time after variat. SCF: 44.2 9654 Time prior to 1st pass: 44.2 9655 9656 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 9657 Record size in doubles = 12289 No. of grid_pts per rec = 3070 9658 Max. records in memory = 8 Max. recs in file = 253312716 9659 9660 9661 Memory utilization after 1st SCF pass: 9662 Heap Space remaining (MW): 13.00 13002926 9663 Stack Space remaining (MW): 13.11 13106904 9664 9665 convergence iter energy DeltaE RMS-Dens Diis-err time 9666 ---------------- ----- ----------------- --------- --------- --------- ------ 9667 d= 0,ls=0.0,diis 1 -7230.0443808076 -7.23D+03 1.16D-02 1.49D+00 44.6 9668 d= 0,ls=0.0,diis 2 -7230.0465363888 -2.16D-03 1.19D-03 4.17D-04 44.9 9669 d= 0,ls=0.0,diis 3 -7230.0465483125 -1.19D-05 3.54D-04 3.72D-05 45.2 9670 d= 0,ls=0.0,diis 4 -7230.0465519348 -3.62D-06 7.65D-05 2.27D-06 45.6 9671 d= 0,ls=0.0,diis 5 -7230.0465522665 -3.32D-07 1.87D-06 9.84D-10 45.9 9672 9673 9674 Total DFT energy = -7230.046552266489 9675 One electron energy = -9930.325037320494 9676 Coulomb energy = 2877.905492147427 9677 Exchange-Corr. energy = -177.627007093422 9678 Nuclear repulsion energy = 0.000000000000 9679 9680 Numeric. integr. density = 54.000000037777 9681 9682 Total iterative time = 1.7s 9683 9684 9685 9686 DFT Final Molecular Orbital Analysis 9687 ------------------------------------ 9688 9689 Vector 17 Occ=2.000000D+00 E=-5.202587D+00 9690 MO Center= -3.9D-16, 1.5D-16, 5.9D-16, r^2= 1.9D-01 9691 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9692 ----- ------------ --------------- ----- ------------ --------------- 9693 13 1.088627 1 Xe px 10 0.669855 1 Xe px 9694 15 -0.478246 1 Xe pz 12 -0.294275 1 Xe pz 9695 7 -0.196576 1 Xe px 9696 9697 Vector 18 Occ=2.000000D+00 E=-5.202587D+00 9698 MO Center= -1.4D-16, -7.6D-16, 4.3D-16, r^2= 1.9D-01 9699 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9700 ----- ------------ --------------- ----- ------------ --------------- 9701 14 1.169198 1 Xe py 11 0.719432 1 Xe py 9702 8 -0.211124 1 Xe py 15 0.202746 1 Xe pz 9703 9704 Vector 19 Occ=2.000000D+00 E=-2.303223D+00 9705 MO Center= -1.7D-17, 3.2D-16, 2.1D-17, r^2= 2.5D-01 9706 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9707 ----- ------------ --------------- ----- ------------ --------------- 9708 28 1.021438 1 Xe dxx 31 -0.799957 1 Xe dyy 9709 22 -0.410470 1 Xe dxx 25 0.321466 1 Xe dyy 9710 33 -0.221482 1 Xe dzz 9711 9712 Vector 20 Occ=2.000000D+00 E=-2.303223D+00 9713 MO Center= -2.8D-17, 3.0D-16, -6.7D-16, r^2= 2.5D-01 9714 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9715 ----- ------------ --------------- ----- ------------ --------------- 9716 33 1.051262 1 Xe dzz 31 -0.719423 1 Xe dyy 9717 27 -0.422455 1 Xe dzz 28 -0.331839 1 Xe dxx 9718 25 0.289104 1 Xe dyy 9719 9720 Vector 21 Occ=2.000000D+00 E=-2.303223D+00 9721 MO Center= 7.8D-17, -1.8D-16, 3.2D-18, r^2= 2.5D-01 9722 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9723 ----- ------------ --------------- ----- ------------ --------------- 9724 29 1.830399 1 Xe dxy 23 -0.735554 1 Xe dxy 9725 32 0.337917 1 Xe dyz 9726 9727 Vector 22 Occ=2.000000D+00 E=-2.303223D+00 9728 MO Center= 1.1D-16, 2.8D-16, -1.4D-16, r^2= 2.5D-01 9729 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9730 ----- ------------ --------------- ----- ------------ --------------- 9731 32 1.824377 1 Xe dyz 26 -0.733134 1 Xe dyz 9732 29 -0.346078 1 Xe dxy 9733 9734 Vector 23 Occ=2.000000D+00 E=-2.303223D+00 9735 MO Center= -1.9D-16, 2.5D-17, -3.5D-16, r^2= 2.5D-01 9736 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9737 ----- ------------ --------------- ----- ------------ --------------- 9738 30 1.856171 1 Xe dxz 24 -0.745911 1 Xe dxz 9739 32 -0.159443 1 Xe dyz 9740 9741 Vector 24 Occ=2.000000D+00 E=-6.472225D-01 9742 MO Center= 4.7D-15, -5.1D-15, -4.4D-15, r^2= 1.2D+00 9743 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9744 ----- ------------ --------------- ----- ------------ --------------- 9745 5 0.670392 1 Xe s 4 0.616614 1 Xe s 9746 6 -0.422425 1 Xe s 3 -0.277589 1 Xe s 9747 9748 Vector 25 Occ=2.000000D+00 E=-2.737686D-01 9749 MO Center= -8.5D-15, -1.1D-15, 3.3D-14, r^2= 1.8D+00 9750 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9751 ----- ------------ --------------- ----- ------------ --------------- 9752 18 0.846132 1 Xe pz 15 0.505178 1 Xe pz 9753 16 -0.390674 1 Xe px 13 -0.233249 1 Xe px 9754 12 0.228128 1 Xe pz 21 0.224607 1 Xe pz 9755 9756 Vector 26 Occ=2.000000D+00 E=-2.737686D-01 9757 MO Center= -6.8D-15, -3.0D-15, -7.1D-15, r^2= 1.8D+00 9758 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9759 ----- ------------ --------------- ----- ------------ --------------- 9760 16 0.669479 1 Xe px 17 -0.558333 1 Xe py 9761 13 0.399708 1 Xe px 14 -0.333349 1 Xe py 9762 18 0.331298 1 Xe pz 15 0.197800 1 Xe pz 9763 10 0.180500 1 Xe px 19 0.177714 1 Xe px 9764 11 -0.150534 1 Xe py 9765 9766 Vector 27 Occ=2.000000D+00 E=-2.737686D-01 9767 MO Center= 4.8D-15, -2.4D-15, -3.0D-15, r^2= 1.8D+00 9768 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9769 ----- ------------ --------------- ----- ------------ --------------- 9770 17 0.746211 1 Xe py 16 0.518525 1 Xe px 9771 14 0.445520 1 Xe py 13 0.309582 1 Xe px 9772 18 0.209757 1 Xe pz 11 0.201188 1 Xe py 9773 20 0.198082 1 Xe py 9774 9775 Vector 28 Occ=0.000000D+00 E= 2.106763D-01 9776 MO Center= -2.0D-13, 7.6D-13, 4.9D-14, r^2= 4.1D+00 9777 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9778 ----- ------------ --------------- ----- ------------ --------------- 9779 6 4.907370 1 Xe s 5 1.764002 1 Xe s 9780 34 -1.210894 1 Xe dxx 37 -1.210894 1 Xe dyy 9781 39 -1.210894 1 Xe dzz 4 0.713313 1 Xe s 9782 28 0.642482 1 Xe dxx 31 0.642482 1 Xe dyy 9783 33 0.642482 1 Xe dzz 3 -0.388125 1 Xe s 9784 9785 Vector 29 Occ=0.000000D+00 E= 2.478981D-01 9786 MO Center= 1.9D-13, -7.1D-13, -2.2D-13, r^2= 5.0D+00 9787 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9788 ----- ------------ --------------- ----- ------------ --------------- 9789 20 -1.229264 1 Xe py 17 1.125087 1 Xe py 9790 14 0.454878 1 Xe py 21 -0.399554 1 Xe pz 9791 18 0.365693 1 Xe pz 19 0.342991 1 Xe px 9792 16 -0.313923 1 Xe px 11 0.194676 1 Xe py 9793 9794 Vector 30 Occ=0.000000D+00 E= 2.478981D-01 9795 MO Center= 2.4D-14, -4.4D-14, 1.5D-13, r^2= 5.0D+00 9796 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9797 ----- ------------ --------------- ----- ------------ --------------- 9798 21 -1.265360 1 Xe pz 18 1.158124 1 Xe pz 9799 15 0.468235 1 Xe pz 20 0.334797 1 Xe py 9800 17 -0.306424 1 Xe py 19 -0.274137 1 Xe px 9801 16 0.250904 1 Xe px 12 0.200393 1 Xe pz 9802 9803 Vector 31 Occ=0.000000D+00 E= 2.478981D-01 9804 MO Center= 1.3D-14, -1.5D-14, -4.8D-14, r^2= 5.0D+00 9805 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9806 ----- ------------ --------------- ----- ------------ --------------- 9807 19 -1.263164 1 Xe px 16 1.156114 1 Xe px 9808 13 0.467422 1 Xe px 20 -0.406445 1 Xe py 9809 17 0.372000 1 Xe py 10 0.200045 1 Xe px 9810 21 0.166121 1 Xe pz 18 -0.152043 1 Xe pz 9811 14 0.150401 1 Xe py 9812 9813 Vector 32 Occ=0.000000D+00 E= 3.230881D-01 9814 MO Center= -3.5D-15, 4.6D-15, 4.1D-15, r^2= 1.9D+00 9815 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9816 ----- ------------ --------------- ----- ------------ --------------- 9817 38 1.365827 1 Xe dyz 35 -1.081321 1 Xe dxy 9818 32 0.468935 1 Xe dyz 29 -0.371254 1 Xe dxy 9819 36 0.329579 1 Xe dxz 39 -0.223152 1 Xe dzz 9820 26 -0.167539 1 Xe dyz 37 0.164803 1 Xe dyy 9821 9822 Vector 33 Occ=0.000000D+00 E= 3.230881D-01 9823 MO Center= 3.9D-16, -2.4D-15, -1.3D-14, r^2= 1.9D+00 9824 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9825 ----- ------------ --------------- ----- ------------ --------------- 9826 39 0.921447 1 Xe dzz 34 -0.716995 1 Xe dxx 9827 36 -0.557282 1 Xe dxz 38 0.325809 1 Xe dyz 9828 33 0.316364 1 Xe dzz 35 -0.278342 1 Xe dxy 9829 28 -0.246169 1 Xe dxx 37 -0.204452 1 Xe dyy 9830 30 -0.191334 1 Xe dxz 9831 9832 Vector 34 Occ=0.000000D+00 E= 3.230881D-01 9833 MO Center= 2.6D-15, 3.2D-15, 1.8D-15, r^2= 1.9D+00 9834 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9835 ----- ------------ --------------- ----- ------------ --------------- 9836 37 1.000054 1 Xe dyy 34 -0.631877 1 Xe dxx 9837 36 -0.448262 1 Xe dxz 39 -0.368177 1 Xe dzz 9838 31 0.343353 1 Xe dyy 28 -0.216945 1 Xe dxx 9839 35 0.170718 1 Xe dxy 30 -0.153904 1 Xe dxz 9840 9841 Vector 35 Occ=0.000000D+00 E= 3.230881D-01 9842 MO Center= 7.8D-16, 1.6D-15, 3.2D-16, r^2= 1.9D+00 9843 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9844 ----- ------------ --------------- ----- ------------ --------------- 9845 35 1.402059 1 Xe dxy 38 1.146632 1 Xe dyz 9846 29 0.481375 1 Xe dxy 32 0.393678 1 Xe dyz 9847 23 -0.171984 1 Xe dxy 9848 9849 Vector 36 Occ=0.000000D+00 E= 3.230881D-01 9850 MO Center= -2.0D-14, 1.3D-14, 5.9D-14, r^2= 1.9D+00 9851 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9852 ----- ------------ --------------- ----- ------------ --------------- 9853 36 1.635616 1 Xe dxz 30 0.561563 1 Xe dxz 9854 34 -0.426054 1 Xe dxx 39 0.258561 1 Xe dzz 9855 35 0.249878 1 Xe dxy 24 -0.200633 1 Xe dxz 9856 37 0.167493 1 Xe dyy 9857 9858 Vector 37 Occ=0.000000D+00 E= 1.231268D+00 9859 MO Center= 7.5D-16, -2.1D-15, 7.1D-17, r^2= 2.8D+00 9860 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9861 ----- ------------ --------------- ----- ------------ --------------- 9862 6 5.864014 1 Xe s 34 -2.758960 1 Xe dxx 9863 37 -2.758960 1 Xe dyy 39 -2.758960 1 Xe dzz 9864 28 1.530756 1 Xe dxx 31 1.530756 1 Xe dyy 9865 33 1.530756 1 Xe dzz 5 -1.365009 1 Xe s 9866 4 1.293020 1 Xe s 2 -0.153891 1 Xe s 9867 9868 9869 Task times cpu: 2.1s wall: 2.1s 9870 9871 9872 NWChem Input Module 9873 ------------------- 9874 9875 9876 9877 NWChem DFT Module 9878 ----------------- 9879 9880 9881 9882 9883 Summary of "ao basis" -> "ao basis" (cartesian) 9884 ------------------------------------------------------------------------------ 9885 Tag Description Shells Functions and Types 9886 ---------------- ------------------------------ ------ --------------------- 9887 Xe user specified 14 39 6s5p3d 9888 9889 9890 Caching 1-el integrals 9891 9892 General Information 9893 ------------------- 9894 SCF calculation type: DFT 9895 Wavefunction type: closed shell. 9896 No. of atoms : 1 9897 No. of electrons : 54 9898 Alpha electrons : 27 9899 Beta electrons : 27 9900 Charge : 0 9901 Spin multiplicity: 1 9902 Use of symmetry is: off; symmetry adaption is: off 9903 Maximum number of iterations: 30 9904 AO basis - number of functions: 39 9905 number of shells: 14 9906 Convergence on energy requested: 1.00D-06 9907 Convergence on density requested: 1.00D-05 9908 Convergence on gradient requested: 5.00D-04 9909 9910 XC Information 9911 -------------- 9912 Slater Exchange Functional 1.000 local 9913 VWN V Correlation Functional 1.000 local 9914 9915 Grid Information 9916 ---------------- 9917 Grid used for XC integration: medium 9918 Radial quadrature: Mura-Knowles 9919 Angular quadrature: Lebedev. 9920 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 9921 --- ---------- --------- --------- --------- 9922 Xe 1.40 123 6.0 590 9923 Grid pruning is: on 9924 Number of quadrature shells: 123 9925 Spatial weights used: Erf1 9926 9927 Convergence Information 9928 ----------------------- 9929 Convergence aids based upon iterative change in 9930 total energy or number of iterations. 9931 Levelshifting, if invoked, occurs when the 9932 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 9933 DIIS, if invoked, will attempt to extrapolate 9934 using up to (NFOCK): 10 stored Fock matrices. 9935 9936 Damping( 0%) Levelshifting(0.5) DIIS 9937 --------------- ------------------- --------------- 9938 dE on: start ASAP start 9939 dE off: 2 iters 30 iters 30 iters 9940 9941 9942 Screening Tolerance Information 9943 ------------------------------- 9944 Density screening/tol_rho: 1.00D-10 9945 AO Gaussian exp screening on grid/accAOfunc: 14 9946 CD Gaussian exp screening on grid/accCDfunc: 20 9947 XC Gaussian exp screening on grid/accXCfunc: 20 9948 Schwarz screening/accCoul: 1.00D-08 9949 9950 ================================== 9951 === Current Density Functional === 9952 ================================== 9953 9954 0.54000002 Hartree-Fock Exchange 9955 1.00000000 M06-2X Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 9956 9957 Superposition of Atomic Density Guess 9958 ------------------------------------- 9959 9960 Sum of atomic energies: -7231.25406038 9961 9962 Non-variational initial energy 9963 ------------------------------ 9964 9965 Total energy = -7231.254059 9966 1-e energy = -9930.471514 9967 2-e energy = 2699.217456 9968 HOMO = -0.458186 9969 LUMO = 0.296206 9970 9971 Time after variat. SCF: 46.3 9972 Time prior to 1st pass: 46.3 9973 9974 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 9975 Record size in doubles = 12289 No. of grid_pts per rec = 3070 9976 Max. records in memory = 8 Max. recs in file = 253312716 9977 9978 9979 Memory utilization after 1st SCF pass: 9980 Heap Space remaining (MW): 13.00 13002926 9981 Stack Space remaining (MW): 13.11 13106904 9982 9983 convergence iter energy DeltaE RMS-Dens Diis-err time 9984 ---------------- ----- ----------------- --------- --------- --------- ------ 9985 d= 0,ls=0.0,diis 1 -7230.7305535324 -7.23D+03 1.36D-02 9.65D+00 46.7 9986 d= 0,ls=0.0,diis 2 -7230.7380145583 -7.46D-03 1.08D-03 5.82D-04 47.1 9987 d= 0,ls=0.0,diis 3 -7230.7380236298 -9.07D-06 1.08D-04 3.25D-06 47.4 9988 d= 0,ls=0.0,diis 4 -7230.7380239561 -3.26D-07 3.58D-05 3.82D-07 47.8 9989 d= 0,ls=0.0,diis 5 -7230.7380239987 -4.26D-08 3.97D-06 2.85D-09 48.2 9990 9991 9992 Total DFT energy = -7230.738023998705 9993 One electron energy = -9930.160994706492 9994 Coulomb energy = 2877.701897985328 9995 Exchange-Corr. energy = -178.278927277541 9996 Nuclear repulsion energy = 0.000000000000 9997 9998 Numeric. integr. density = 54.000000037754 9999 10000 Total iterative time = 1.9s 10001 10002 10003 10004 DFT Final Molecular Orbital Analysis 10005 ------------------------------------ 10006 10007 Vector 17 Occ=2.000000D+00 E=-5.489410D+00 10008 MO Center= -5.5D-16, 4.6D-16, 1.6D-16, r^2= 1.9D-01 10009 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10010 ----- ------------ --------------- ----- ------------ --------------- 10011 13 1.054596 1 Xe px 10 0.648739 1 Xe px 10012 14 -0.544699 1 Xe py 11 -0.335074 1 Xe py 10013 7 -0.190290 1 Xe px 10014 10015 Vector 18 Occ=2.000000D+00 E=-5.489410D+00 10016 MO Center= 7.1D-16, -3.0D-16, 2.1D-16, r^2= 1.9D-01 10017 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10018 ----- ------------ --------------- ----- ------------ --------------- 10019 15 1.186956 1 Xe pz 12 0.730161 1 Xe pz 10020 9 -0.214172 1 Xe pz 10021 10022 Vector 19 Occ=2.000000D+00 E=-2.513737D+00 10023 MO Center= -5.8D-16, -2.3D-16, -2.3D-16, r^2= 2.5D-01 10024 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10025 ----- ------------ --------------- ----- ------------ --------------- 10026 33 1.065143 1 Xe dzz 28 -0.663038 1 Xe dxx 10027 27 -0.424747 1 Xe dzz 31 -0.402106 1 Xe dyy 10028 22 0.264400 1 Xe dxx 25 0.160348 1 Xe dyy 10029 10030 Vector 20 Occ=2.000000D+00 E=-2.513737D+00 10031 MO Center= -6.4D-16, -3.8D-17, -3.9D-17, r^2= 2.5D-01 10032 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10033 ----- ------------ --------------- ----- ------------ --------------- 10034 29 1.838391 1 Xe dxy 23 -0.733096 1 Xe dxy 10035 30 0.170387 1 Xe dxz 10036 10037 Vector 21 Occ=2.000000D+00 E=-2.513737D+00 10038 MO Center= -2.9D-17, -1.2D-16, 9.1D-17, r^2= 2.5D-01 10039 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10040 ----- ------------ --------------- ----- ------------ --------------- 10041 32 1.830430 1 Xe dyz 26 -0.729921 1 Xe dyz 10042 28 -0.193183 1 Xe dxx 31 0.165484 1 Xe dyy 10043 10044 Vector 22 Occ=2.000000D+00 E=-2.513737D+00 10045 MO Center= -3.9D-16, -2.7D-16, 1.6D-16, r^2= 2.5D-01 10046 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10047 ----- ------------ --------------- ----- ------------ --------------- 10048 31 0.977489 1 Xe dyy 28 -0.816049 1 Xe dxx 10049 25 -0.389794 1 Xe dyy 32 -0.341478 1 Xe dyz 10050 22 0.325416 1 Xe dxx 29 0.269630 1 Xe dxy 10051 33 -0.161441 1 Xe dzz 10052 10053 Vector 23 Occ=2.000000D+00 E=-2.513737D+00 10054 MO Center= -7.8D-16, 1.2D-17, 8.7D-17, r^2= 2.5D-01 10055 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10056 ----- ------------ --------------- ----- ------------ --------------- 10057 30 1.857663 1 Xe dxz 24 -0.740780 1 Xe dxz 10058 29 -0.172973 1 Xe dxy 10059 10060 Vector 24 Occ=2.000000D+00 E=-7.898369D-01 10061 MO Center= 2.4D-14, 4.2D-15, -3.8D-15, r^2= 1.2D+00 10062 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10063 ----- ------------ --------------- ----- ------------ --------------- 10064 5 0.679295 1 Xe s 4 0.592872 1 Xe s 10065 6 -0.451307 1 Xe s 3 -0.285052 1 Xe s 10066 10067 Vector 25 Occ=2.000000D+00 E=-3.675884D-01 10068 MO Center= -2.4D-14, 1.1D-15, -1.3D-14, r^2= 1.8D+00 10069 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10070 ----- ------------ --------------- ----- ------------ --------------- 10071 16 0.905302 1 Xe px 13 0.541342 1 Xe px 10072 10 0.244596 1 Xe px 19 0.240229 1 Xe px 10073 17 -0.185346 1 Xe py 10074 10075 Vector 26 Occ=2.000000D+00 E=-3.675884D-01 10076 MO Center= 8.5D-15, -6.7D-15, -2.4D-15, r^2= 1.8D+00 10077 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10078 ----- ------------ --------------- ----- ------------ --------------- 10079 17 0.912400 1 Xe py 14 0.545587 1 Xe py 10080 11 0.246514 1 Xe py 20 0.242113 1 Xe py 10081 16 0.175549 1 Xe px 10082 10083 Vector 27 Occ=2.000000D+00 E=-3.675884D-01 10084 MO Center= 4.7D-15, 1.9D-15, 8.9D-15, r^2= 1.8D+00 10085 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10086 ----- ------------ --------------- ----- ------------ --------------- 10087 18 0.920542 1 Xe pz 15 0.550455 1 Xe pz 10088 12 0.248714 1 Xe pz 21 0.244273 1 Xe pz 10089 10090 Vector 28 Occ=0.000000D+00 E= 2.318612D-01 10091 MO Center= 1.3D-13, 1.3D-13, -3.3D-13, r^2= 4.3D+00 10092 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10093 ----- ------------ --------------- ----- ------------ --------------- 10094 6 5.152738 1 Xe s 5 1.691350 1 Xe s 10095 34 -1.329572 1 Xe dxx 37 -1.329572 1 Xe dyy 10096 39 -1.329572 1 Xe dzz 4 0.809757 1 Xe s 10097 28 0.727407 1 Xe dxx 31 0.727407 1 Xe dyy 10098 33 0.727407 1 Xe dzz 3 -0.390995 1 Xe s 10099 10100 Vector 29 Occ=0.000000D+00 E= 2.660889D-01 10101 MO Center= -2.4D-13, -4.8D-14, 6.2D-14, r^2= 5.0D+00 10102 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10103 ----- ------------ --------------- ----- ------------ --------------- 10104 19 -1.251128 1 Xe px 16 1.145045 1 Xe px 10105 13 0.463565 1 Xe px 21 0.408342 1 Xe pz 10106 18 -0.373719 1 Xe pz 20 -0.237376 1 Xe py 10107 17 0.217249 1 Xe py 10 0.198541 1 Xe px 10108 15 -0.151298 1 Xe pz 10109 10110 Vector 30 Occ=0.000000D+00 E= 2.660889D-01 10111 MO Center= 1.6D-14, -1.8D-14, -1.4D-14, r^2= 5.0D+00 10112 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10113 ----- ------------ --------------- ----- ------------ --------------- 10114 20 -1.265629 1 Xe py 17 1.158316 1 Xe py 10115 14 0.468938 1 Xe py 21 -0.419451 1 Xe pz 10116 18 0.383886 1 Xe pz 11 0.200842 1 Xe py 10117 15 0.155414 1 Xe pz 10118 10119 Vector 31 Occ=0.000000D+00 E= 2.660889D-01 10120 MO Center= 9.7D-14, -8.0D-14, 2.7D-13, r^2= 5.0D+00 10121 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10122 ----- ------------ --------------- ----- ------------ --------------- 10123 21 -1.202385 1 Xe pz 18 1.100435 1 Xe pz 10124 19 -0.460906 1 Xe px 15 0.445505 1 Xe pz 10125 16 0.421826 1 Xe px 20 0.360898 1 Xe py 10126 17 -0.330298 1 Xe py 12 0.190806 1 Xe pz 10127 13 0.170774 1 Xe px 10128 10129 Vector 32 Occ=0.000000D+00 E= 3.898306D-01 10130 MO Center= 1.2D-14, 2.2D-14, 1.8D-14, r^2= 1.9D+00 10131 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10132 ----- ------------ --------------- ----- ------------ --------------- 10133 34 0.902207 1 Xe dxx 36 0.794737 1 Xe dxz 10134 39 -0.530070 1 Xe dzz 35 0.434530 1 Xe dxy 10135 37 -0.372137 1 Xe dyy 28 0.307590 1 Xe dxx 10136 30 0.270950 1 Xe dxz 33 -0.180717 1 Xe dzz 10137 10138 Vector 33 Occ=0.000000D+00 E= 3.898306D-01 10139 MO Center= -3.3D-15, -8.3D-15, 3.9D-15, r^2= 1.9D+00 10140 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10141 ----- ------------ --------------- ----- ------------ --------------- 10142 37 0.980929 1 Xe dyy 39 -0.763128 1 Xe dzz 10143 31 0.334429 1 Xe dyy 36 0.274601 1 Xe dxz 10144 33 -0.260174 1 Xe dzz 34 -0.217801 1 Xe dxx 10145 35 0.206712 1 Xe dxy 10146 10147 Vector 34 Occ=0.000000D+00 E= 3.898306D-01 10148 MO Center= -1.8D-14, 7.6D-15, 5.1D-15, r^2= 1.9D+00 10149 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10150 ----- ------------ --------------- ----- ------------ --------------- 10151 36 1.114385 1 Xe dxz 35 1.046411 1 Xe dxy 10152 39 0.480912 1 Xe dzz 34 -0.477587 1 Xe dxx 10153 30 0.379928 1 Xe dxz 29 0.356753 1 Xe dxy 10154 38 -0.220727 1 Xe dyz 33 0.163957 1 Xe dzz 10155 28 -0.162824 1 Xe dxx 10156 10157 Vector 35 Occ=0.000000D+00 E= 3.898306D-01 10158 MO Center= -6.9D-15, -5.7D-15, 4.2D-15, r^2= 1.9D+00 10159 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10160 ----- ------------ --------------- ----- ------------ --------------- 10161 35 1.405850 1 Xe dxy 36 -1.123517 1 Xe dxz 10162 29 0.479297 1 Xe dxy 30 -0.383041 1 Xe dxz 10163 23 -0.170133 1 Xe dxy 38 0.164226 1 Xe dyz 10164 10165 Vector 36 Occ=0.000000D+00 E= 3.898306D-01 10166 MO Center= -4.5D-16, -2.7D-15, 6.1D-16, r^2= 1.9D+00 10167 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10168 ----- ------------ --------------- ----- ------------ --------------- 10169 38 1.791505 1 Xe dyz 32 0.610778 1 Xe dyz 10170 36 0.305200 1 Xe dxz 26 -0.216804 1 Xe dyz 10171 10172 Vector 37 Occ=0.000000D+00 E= 1.248445D+00 10173 MO Center= -1.4D-15, -1.6D-16, -7.3D-16, r^2= 2.7D+00 10174 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10175 ----- ------------ --------------- ----- ------------ --------------- 10176 6 5.697048 1 Xe s 34 -2.733331 1 Xe dxx 10177 37 -2.733331 1 Xe dyy 39 -2.733331 1 Xe dzz 10178 28 1.593867 1 Xe dxx 31 1.593867 1 Xe dyy 10179 33 1.593867 1 Xe dzz 5 -1.500882 1 Xe s 10180 4 1.426585 1 Xe s 2 -0.151217 1 Xe s 10181 10182 10183 Task times cpu: 2.3s wall: 2.3s 10184 10185 10186 NWChem Input Module 10187 ------------------- 10188 10189 10190 10191 NWChem DFT Module 10192 ----------------- 10193 10194 10195 10196 10197 Summary of "ao basis" -> "ao basis" (cartesian) 10198 ------------------------------------------------------------------------------ 10199 Tag Description Shells Functions and Types 10200 ---------------- ------------------------------ ------ --------------------- 10201 Xe user specified 14 39 6s5p3d 10202 10203 10204 Caching 1-el integrals 10205 10206 General Information 10207 ------------------- 10208 SCF calculation type: DFT 10209 Wavefunction type: closed shell. 10210 No. of atoms : 1 10211 No. of electrons : 54 10212 Alpha electrons : 27 10213 Beta electrons : 27 10214 Charge : 0 10215 Spin multiplicity: 1 10216 Use of symmetry is: off; symmetry adaption is: off 10217 Maximum number of iterations: 30 10218 AO basis - number of functions: 39 10219 number of shells: 14 10220 Convergence on energy requested: 1.00D-06 10221 Convergence on density requested: 1.00D-05 10222 Convergence on gradient requested: 5.00D-04 10223 10224 XC Information 10225 -------------- 10226 Slater Exchange Functional 1.000 local 10227 VWN V Correlation Functional 1.000 local 10228 10229 Grid Information 10230 ---------------- 10231 Grid used for XC integration: medium 10232 Radial quadrature: Mura-Knowles 10233 Angular quadrature: Lebedev. 10234 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 10235 --- ---------- --------- --------- --------- 10236 Xe 1.40 123 6.0 590 10237 Grid pruning is: on 10238 Number of quadrature shells: 123 10239 Spatial weights used: Erf1 10240 10241 Convergence Information 10242 ----------------------- 10243 Convergence aids based upon iterative change in 10244 total energy or number of iterations. 10245 Levelshifting, if invoked, occurs when the 10246 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 10247 DIIS, if invoked, will attempt to extrapolate 10248 using up to (NFOCK): 10 stored Fock matrices. 10249 10250 Damping( 0%) Levelshifting(0.5) DIIS 10251 --------------- ------------------- --------------- 10252 dE on: start ASAP start 10253 dE off: 2 iters 30 iters 30 iters 10254 10255 10256 Screening Tolerance Information 10257 ------------------------------- 10258 Density screening/tol_rho: 1.00D-10 10259 AO Gaussian exp screening on grid/accAOfunc: 14 10260 CD Gaussian exp screening on grid/accCDfunc: 20 10261 XC Gaussian exp screening on grid/accXCfunc: 20 10262 Schwarz screening/accCoul: 1.00D-08 10263 10264 ================================== 10265 === Current Density Functional === 10266 ================================== 10267 10268 1.00000000 M06-HF Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 10269 10270 Superposition of Atomic Density Guess 10271 ------------------------------------- 10272 10273 Sum of atomic energies: -7231.25406038 10274 10275 Non-variational initial energy 10276 ------------------------------ 10277 10278 Total energy = -7231.254059 10279 1-e energy = -9930.471514 10280 2-e energy = 2699.217456 10281 HOMO = -0.458186 10282 LUMO = 0.296206 10283 10284 Time after variat. SCF: 48.6 10285 Time prior to 1st pass: 48.6 10286 10287 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 10288 Record size in doubles = 12289 No. of grid_pts per rec = 3070 10289 Max. records in memory = 8 Max. recs in file = 253312716 10290 10291 10292 Memory utilization after 1st SCF pass: 10293 Heap Space remaining (MW): 13.00 13002926 10294 Stack Space remaining (MW): 13.11 13106904 10295 10296 convergence iter energy DeltaE RMS-Dens Diis-err time 10297 ---------------- ----- ----------------- --------- --------- --------- ------ 10298 d= 0,ls=0.0,diis 1 -7052.1098873729 -7.05D+03 3.71D-01 5.06D+02 48.9 10299 d= 0,ls=0.0,diis 2 -7050.9302535300 1.18D+00 3.79D-01 3.17D+01 49.3 10300 d= 0,ls=0.0,diis 3 -7051.4246107000 -4.94D-01 2.28D-01 1.10D+01 49.6 10301 d= 0,ls=0.0,diis 4 -7053.1139505807 -1.69D+00 4.24D-02 1.54D+00 49.9 10302 d= 0,ls=0.0,diis 5 -7053.2770640795 -1.63D-01 1.27D-02 2.86D-02 50.3 10303 Resetting Diis 10304 d= 0,ls=0.0,diis 6 -7053.2773084226 -2.44D-04 6.32D-03 9.46D-03 50.6 10305 d= 0,ls=0.0,diis 7 -7053.2784882173 -1.18D-03 1.76D-03 1.62D-04 50.9 10306 d= 0,ls=0.0,diis 8 -7053.2784156051 7.26D-05 1.04D-03 7.53D-04 51.3 10307 d= 0,ls=0.0,diis 9 -7053.2785232693 -1.08D-04 1.58D-04 4.89D-06 51.6 10308 d= 0,ls=0.0,diis 10 -7053.2785244724 -1.20D-06 1.60D-05 4.06D-08 51.9 10309 d= 0,ls=0.0,diis 11 -7053.2785244790 -6.65D-09 1.07D-06 1.82D-10 52.3 10310 10311 10312 Total DFT energy = -7053.278524479028 10313 One electron energy = -9873.304123701018 10314 Coulomb energy = 2819.949188741406 10315 Exchange-Corr. energy = 0.076410480584 10316 Nuclear repulsion energy = 0.000000000000 10317 10318 Numeric. integr. density = 54.000000166669 10319 10320 Total iterative time = 3.7s 10321 10322 10323 10324 DFT Final Molecular Orbital Analysis 10325 ------------------------------------ 10326 10327 Vector 17 Occ=2.000000D+00 E=-3.753578D+00 10328 MO Center= 5.1D-16, -2.6D-16, -3.3D-16, r^2= 2.1D-01 10329 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10330 ----- ------------ --------------- ----- ------------ --------------- 10331 13 0.954885 1 Xe px 10 0.626363 1 Xe px 10332 15 0.555153 1 Xe pz 12 0.364156 1 Xe pz 10333 14 0.238131 1 Xe py 7 -0.191688 1 Xe px 10334 11 0.156204 1 Xe py 10335 10336 Vector 18 Occ=2.000000D+00 E=-3.753578D+00 10337 MO Center= 3.3D-17, -1.0D-15, 3.4D-16, r^2= 2.1D-01 10338 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10339 ----- ------------ --------------- ----- ------------ --------------- 10340 14 0.981542 1 Xe py 11 0.643848 1 Xe py 10341 13 -0.443382 1 Xe px 15 0.341606 1 Xe pz 10342 10 -0.290839 1 Xe px 12 0.224078 1 Xe pz 10343 8 -0.197039 1 Xe py 10344 10345 Vector 19 Occ=2.000000D+00 E=-1.333764D+00 10346 MO Center= -5.0D-17, 2.1D-15, 4.7D-16, r^2= 2.9D-01 10347 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10348 ----- ------------ --------------- ----- ------------ --------------- 10349 33 0.969687 1 Xe dzz 31 -0.801483 1 Xe dyy 10350 27 -0.418473 1 Xe dzz 25 0.345884 1 Xe dyy 10351 28 -0.168204 1 Xe dxx 10352 10353 Vector 20 Occ=2.000000D+00 E=-1.333764D+00 10354 MO Center= 9.1D-17, -1.9D-15, 4.0D-16, r^2= 2.9D-01 10355 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10356 ----- ------------ --------------- ----- ------------ --------------- 10357 28 1.021846 1 Xe dxx 31 -0.655143 1 Xe dyy 10358 22 -0.440982 1 Xe dxx 33 -0.366703 1 Xe dzz 10359 25 0.282730 1 Xe dyy 27 0.158252 1 Xe dzz 10360 10361 Vector 21 Occ=2.000000D+00 E=-1.333764D+00 10362 MO Center= -6.8D-16, -1.7D-16, -5.2D-17, r^2= 2.9D-01 10363 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10364 ----- ------------ --------------- ----- ------------ --------------- 10365 29 1.788354 1 Xe dxy 23 -0.771772 1 Xe dxy 10366 35 -0.192335 1 Xe dxy 10367 10368 Vector 22 Occ=2.000000D+00 E=-1.333764D+00 10369 MO Center= -6.5D-18, 6.7D-17, -5.9D-17, r^2= 2.9D-01 10370 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10371 ----- ------------ --------------- ----- ------------ --------------- 10372 32 1.791477 1 Xe dyz 26 -0.773120 1 Xe dyz 10373 38 -0.192671 1 Xe dyz 10374 10375 Vector 23 Occ=2.000000D+00 E=-1.333764D+00 10376 MO Center= -1.5D-17, -9.9D-18, 1.4D-16, r^2= 2.9D-01 10377 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10378 ----- ------------ --------------- ----- ------------ --------------- 10379 30 1.789502 1 Xe dxz 24 -0.772268 1 Xe dxz 10380 36 -0.192458 1 Xe dxz 10381 10382 Vector 24 Occ=2.000000D+00 E=-3.199692D-01 10383 MO Center= -1.8D-15, 6.1D-15, -4.7D-15, r^2= 1.3D+00 10384 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10385 ----- ------------ --------------- ----- ------------ --------------- 10386 5 0.686267 1 Xe s 6 -0.678809 1 Xe s 10387 3 -0.338728 1 Xe s 28 -0.232301 1 Xe dxx 10388 31 -0.232301 1 Xe dyy 33 -0.232301 1 Xe dzz 10389 4 0.219877 1 Xe s 10390 10391 Vector 25 Occ=2.000000D+00 E=-2.746243D-02 10392 MO Center= 2.1D-14, 1.2D-14, -8.4D-15, r^2= 2.5D+00 10393 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10394 ----- ------------ --------------- ----- ------------ --------------- 10395 16 0.590875 1 Xe px 19 0.464878 1 Xe px 10396 13 0.447717 1 Xe px 17 0.226713 1 Xe py 10397 10 0.221974 1 Xe px 18 0.182134 1 Xe pz 10398 20 0.178370 1 Xe py 14 0.171785 1 Xe py 10399 10400 Vector 26 Occ=2.000000D+00 E=-2.746243D-02 10401 MO Center= -6.0D-16, 5.6D-15, -8.3D-15, r^2= 2.5D+00 10402 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10403 ----- ------------ --------------- ----- ------------ --------------- 10404 17 0.582343 1 Xe py 20 0.458166 1 Xe py 10405 14 0.441252 1 Xe py 16 -0.269249 1 Xe px 10406 11 0.218769 1 Xe py 19 -0.211835 1 Xe px 10407 13 -0.204015 1 Xe px 10408 10409 Vector 27 Occ=2.000000D+00 E=-2.746243D-02 10410 MO Center= -6.2D-15, -5.7D-15, -6.9D-16, r^2= 2.5D+00 10411 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10412 ----- ------------ --------------- ----- ------------ --------------- 10413 18 0.615180 1 Xe pz 21 0.484000 1 Xe pz 10414 15 0.466133 1 Xe pz 12 0.231104 1 Xe pz 10415 17 -0.207805 1 Xe py 20 -0.163493 1 Xe py 10416 14 -0.157457 1 Xe py 10417 10418 Vector 28 Occ=0.000000D+00 E= 3.055679D-01 10419 MO Center= 1.2D-12, 1.5D-13, 1.3D-13, r^2= 4.2D+00 10420 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10421 ----- ------------ --------------- ----- ------------ --------------- 10422 6 5.111107 1 Xe s 5 1.859337 1 Xe s 10423 34 -1.310345 1 Xe dxx 37 -1.310345 1 Xe dyy 10424 39 -1.310345 1 Xe dzz 28 0.538661 1 Xe dxx 10425 31 0.538661 1 Xe dyy 33 0.538661 1 Xe dzz 10426 4 0.511218 1 Xe s 3 -0.447682 1 Xe s 10427 10428 Vector 29 Occ=0.000000D+00 E= 3.479294D-01 10429 MO Center= -1.3D-13, -4.7D-13, -4.5D-14, r^2= 4.3D+00 10430 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10431 ----- ------------ --------------- ----- ------------ --------------- 10432 17 1.328536 1 Xe py 20 -1.204041 1 Xe py 10433 14 0.632961 1 Xe py 16 0.375957 1 Xe px 10434 19 -0.340726 1 Xe px 11 0.296933 1 Xe py 10435 13 0.179119 1 Xe px 10436 10437 Vector 30 Occ=0.000000D+00 E= 3.479294D-01 10438 MO Center= -1.1D-12, 3.1D-13, -4.5D-14, r^2= 4.3D+00 10439 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10440 ----- ------------ --------------- ----- ------------ --------------- 10441 16 1.331793 1 Xe px 19 -1.206993 1 Xe px 10442 13 0.634513 1 Xe px 17 -0.382294 1 Xe py 10443 20 0.346470 1 Xe py 10 0.297661 1 Xe px 10444 14 -0.182138 1 Xe py 10445 10446 Vector 31 Occ=0.000000D+00 E= 3.479294D-01 10447 MO Center= 2.9D-15, 3.8D-15, -4.3D-14, r^2= 4.3D+00 10448 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10449 ----- ------------ --------------- ----- ------------ --------------- 10450 18 1.379576 1 Xe pz 21 -1.250298 1 Xe pz 10451 15 0.657279 1 Xe pz 12 0.308341 1 Xe pz 10452 10453 Vector 32 Occ=0.000000D+00 E= 4.983847D-01 10454 MO Center= -1.3D-14, -3.9D-15, 1.6D-14, r^2= 1.8D+00 10455 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10456 ----- ------------ --------------- ----- ------------ --------------- 10457 34 0.895550 1 Xe dxx 39 -0.843006 1 Xe dzz 10458 35 0.398595 1 Xe dxy 28 0.392276 1 Xe dxx 10459 33 -0.369261 1 Xe dzz 38 0.203535 1 Xe dyz 10460 36 -0.189384 1 Xe dxz 29 0.174596 1 Xe dxy 10461 22 -0.153080 1 Xe dxx 10462 10463 Vector 33 Occ=0.000000D+00 E= 4.983847D-01 10464 MO Center= -1.2D-15, -1.1D-14, -3.2D-15, r^2= 1.8D+00 10465 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10466 ----- ------------ --------------- ----- ------------ --------------- 10467 37 1.031640 1 Xe dyy 39 -0.550573 1 Xe dzz 10468 34 -0.481067 1 Xe dxx 31 0.451888 1 Xe dyy 10469 38 0.245483 1 Xe dyz 33 -0.241167 1 Xe dzz 10470 28 -0.210721 1 Xe dxx 25 -0.176342 1 Xe dyy 10471 10472 Vector 34 Occ=0.000000D+00 E= 4.983847D-01 10473 MO Center= 1.9D-15, -1.3D-15, 6.0D-15, r^2= 1.8D+00 10474 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10475 ----- ------------ --------------- ----- ------------ --------------- 10476 38 1.389333 1 Xe dyz 35 0.812291 1 Xe dxy 10477 36 -0.677475 1 Xe dxz 32 0.608567 1 Xe dyz 10478 29 0.355807 1 Xe dxy 30 -0.296753 1 Xe dxz 10479 39 0.267138 1 Xe dzz 26 -0.237484 1 Xe dyz 10480 34 -0.164821 1 Xe dxx 10481 10482 Vector 35 Occ=0.000000D+00 E= 4.983847D-01 10483 MO Center= -6.4D-16, -2.3D-17, 9.7D-17, r^2= 1.8D+00 10484 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10485 ----- ------------ --------------- ----- ------------ --------------- 10486 35 1.530290 1 Xe dxy 38 -0.914114 1 Xe dyz 10487 29 0.670310 1 Xe dxy 32 -0.400408 1 Xe dyz 10488 23 -0.261579 1 Xe dxy 34 -0.167537 1 Xe dxx 10489 26 0.156253 1 Xe dyz 10490 10491 Vector 36 Occ=0.000000D+00 E= 4.983847D-01 10492 MO Center= 1.7D-15, 3.4D-16, -5.6D-16, r^2= 1.8D+00 10493 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10494 ----- ------------ --------------- ----- ------------ --------------- 10495 36 1.662255 1 Xe dxz 30 0.728115 1 Xe dxz 10496 38 0.632053 1 Xe dyz 35 0.321420 1 Xe dxy 10497 24 -0.284136 1 Xe dxz 32 0.276857 1 Xe dyz 10498 10499 Vector 37 Occ=0.000000D+00 E= 1.253271D+00 10500 MO Center= -7.3D-15, -2.8D-15, 7.5D-16, r^2= 2.7D+00 10501 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10502 ----- ------------ --------------- ----- ------------ --------------- 10503 6 5.840021 1 Xe s 34 -2.844385 1 Xe dxx 10504 37 -2.844385 1 Xe dyy 39 -2.844385 1 Xe dzz 10505 4 2.199907 1 Xe s 28 2.048066 1 Xe dxx 10506 31 2.048066 1 Xe dyy 33 2.048066 1 Xe dzz 10507 5 -1.881341 1 Xe s 3 0.174342 1 Xe s 10508 10509 10510 Task times cpu: 4.1s wall: 4.1s 10511 10512 10513 NWChem Input Module 10514 ------------------- 10515 10516 10517 10518 NWChem DFT Module 10519 ----------------- 10520 10521 10522 10523 10524 Summary of "ao basis" -> "ao basis" (cartesian) 10525 ------------------------------------------------------------------------------ 10526 Tag Description Shells Functions and Types 10527 ---------------- ------------------------------ ------ --------------------- 10528 Xe user specified 14 39 6s5p3d 10529 10530 10531 Caching 1-el integrals 10532 10533 General Information 10534 ------------------- 10535 SCF calculation type: DFT 10536 Wavefunction type: closed shell. 10537 No. of atoms : 1 10538 No. of electrons : 54 10539 Alpha electrons : 27 10540 Beta electrons : 27 10541 Charge : 0 10542 Spin multiplicity: 1 10543 Use of symmetry is: off; symmetry adaption is: off 10544 Maximum number of iterations: 30 10545 AO basis - number of functions: 39 10546 number of shells: 14 10547 Convergence on energy requested: 1.00D-06 10548 Convergence on density requested: 1.00D-05 10549 Convergence on gradient requested: 5.00D-04 10550 10551 XC Information 10552 -------------- 10553 Slater Exchange Functional 1.000 local 10554 VWN V Correlation Functional 1.000 local 10555 10556 Grid Information 10557 ---------------- 10558 Grid used for XC integration: medium 10559 Radial quadrature: Mura-Knowles 10560 Angular quadrature: Lebedev. 10561 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 10562 --- ---------- --------- --------- --------- 10563 Xe 1.40 123 6.0 590 10564 Grid pruning is: on 10565 Number of quadrature shells: 123 10566 Spatial weights used: Erf1 10567 10568 Convergence Information 10569 ----------------------- 10570 Convergence aids based upon iterative change in 10571 total energy or number of iterations. 10572 Levelshifting, if invoked, occurs when the 10573 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 10574 DIIS, if invoked, will attempt to extrapolate 10575 using up to (NFOCK): 10 stored Fock matrices. 10576 10577 Damping( 0%) Levelshifting(0.5) DIIS 10578 --------------- ------------------- --------------- 10579 dE on: start ASAP start 10580 dE off: 2 iters 30 iters 30 iters 10581 10582 10583 Screening Tolerance Information 10584 ------------------------------- 10585 Density screening/tol_rho: 1.00D-10 10586 AO Gaussian exp screening on grid/accAOfunc: 14 10587 CD Gaussian exp screening on grid/accCDfunc: 20 10588 XC Gaussian exp screening on grid/accXCfunc: 20 10589 Schwarz screening/accCoul: 1.00D-08 10590 10591 ================================== 10592 === Current Density Functional === 10593 ================================== 10594 10595 0.52230000 Hartree-Fock Exchange 10596 1.00000000 M08-HX Exchange (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) 10597 10598 Superposition of Atomic Density Guess 10599 ------------------------------------- 10600 10601 Sum of atomic energies: -7231.25406038 10602 10603 Non-variational initial energy 10604 ------------------------------ 10605 10606 Total energy = -7231.254059 10607 1-e energy = -9930.471514 10608 2-e energy = 2699.217456 10609 HOMO = -0.458186 10610 LUMO = 0.296206 10611 10612 Time after variat. SCF: 52.7 10613 Time prior to 1st pass: 52.7 10614 10615 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 10616 Record size in doubles = 12289 No. of grid_pts per rec = 3070 10617 Max. records in memory = 8 Max. recs in file = 253312716 10618 10619 10620 Memory utilization after 1st SCF pass: 10621 Heap Space remaining (MW): 13.00 13002926 10622 Stack Space remaining (MW): 13.11 13106904 10623 10624 convergence iter energy DeltaE RMS-Dens Diis-err time 10625 ---------------- ----- ----------------- --------- --------- --------- ------ 10626 d= 0,ls=0.0,diis 1 -7232.6185151637 -7.23D+03 1.91D-02 1.48D+01 53.1 10627 d= 0,ls=0.0,diis 2 -7232.6340137101 -1.55D-02 2.57D-03 1.79D-03 53.4 10628 d= 0,ls=0.0,diis 3 -7232.6340589681 -4.53D-05 4.63D-04 6.35D-05 53.8 10629 d= 0,ls=0.0,diis 4 -7232.6340659230 -6.95D-06 1.34D-04 6.05D-06 54.2 10630 d= 0,ls=0.0,diis 5 -7232.6340666611 -7.38D-07 6.87D-06 3.71D-09 54.6 10631 10632 10633 Total DFT energy = -7232.634066661136 10634 One electron energy = -9929.430581753233 10635 Coulomb energy = 2876.938280123060 10636 Exchange-Corr. energy = -180.141765030963 10637 Nuclear repulsion energy = 0.000000000000 10638 10639 Numeric. integr. density = 54.000000040838 10640 10641 Total iterative time = 1.9s 10642 10643 10644 10645 DFT Final Molecular Orbital Analysis 10646 ------------------------------------ 10647 10648 Vector 17 Occ=2.000000D+00 E=-5.469729D+00 10649 MO Center= 4.6D-16, -2.6D-16, -2.9D-16, r^2= 1.9D-01 10650 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10651 ----- ------------ --------------- ----- ------------ --------------- 10652 15 1.182634 1 Xe pz 12 0.729274 1 Xe pz 10653 9 -0.214152 1 Xe pz 10654 10655 Vector 18 Occ=2.000000D+00 E=-5.469729D+00 10656 MO Center= -9.7D-17, -5.4D-16, 1.5D-16, r^2= 1.9D-01 10657 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10658 ----- ------------ --------------- ----- ------------ --------------- 10659 13 1.180157 1 Xe px 10 0.727747 1 Xe px 10660 7 -0.213704 1 Xe px 10661 10662 Vector 19 Occ=2.000000D+00 E=-2.518573D+00 10663 MO Center= -1.3D-16, 3.1D-17, 3.1D-16, r^2= 2.5D-01 10664 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10665 ----- ------------ --------------- ----- ------------ --------------- 10666 29 1.046498 1 Xe dxy 28 -0.817916 1 Xe dxx 10667 31 0.701248 1 Xe dyy 23 -0.417626 1 Xe dxy 10668 22 0.326406 1 Xe dxx 25 -0.279847 1 Xe dyy 10669 32 -0.177176 1 Xe dyz 10670 10671 Vector 20 Occ=2.000000D+00 E=-2.518573D+00 10672 MO Center= 3.8D-16, 2.4D-16, 5.0D-17, r^2= 2.5D-01 10673 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10674 ----- ------------ --------------- ----- ------------ --------------- 10675 33 1.033792 1 Xe dzz 28 -0.574503 1 Xe dxx 10676 29 -0.507413 1 Xe dxy 31 -0.459290 1 Xe dyy 10677 27 -0.412555 1 Xe dzz 22 0.229267 1 Xe dxx 10678 23 0.202493 1 Xe dxy 25 0.183289 1 Xe dyy 10679 10680 Vector 21 Occ=2.000000D+00 E=-2.518573D+00 10681 MO Center= -3.0D-16, -1.0D-17, 1.8D-16, r^2= 2.5D-01 10682 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10683 ----- ------------ --------------- ----- ------------ --------------- 10684 29 1.430862 1 Xe dxy 31 -0.670411 1 Xe dyy 10685 23 -0.571014 1 Xe dxy 28 0.392514 1 Xe dxx 10686 33 0.277898 1 Xe dzz 25 0.267541 1 Xe dyy 10687 30 -0.191407 1 Xe dxz 32 -0.184642 1 Xe dyz 10688 22 -0.156640 1 Xe dxx 10689 10690 Vector 22 Occ=2.000000D+00 E=-2.518573D+00 10691 MO Center= 3.1D-16, -1.1D-16, -3.8D-17, r^2= 2.5D-01 10692 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10693 ----- ------------ --------------- ----- ------------ --------------- 10694 30 1.725017 1 Xe dxz 24 -0.688402 1 Xe dxz 10695 32 -0.689738 1 Xe dyz 26 0.275254 1 Xe dyz 10696 10697 Vector 23 Occ=2.000000D+00 E=-2.518573D+00 10698 MO Center= -1.3D-16, -2.9D-16, -3.8D-17, r^2= 2.5D-01 10699 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10700 ----- ------------ --------------- ----- ------------ --------------- 10701 32 1.713616 1 Xe dyz 26 -0.683852 1 Xe dyz 10702 30 0.679811 1 Xe dxz 29 0.281672 1 Xe dxy 10703 24 -0.271292 1 Xe dxz 10704 10705 Vector 24 Occ=2.000000D+00 E=-7.996168D-01 10706 MO Center= 5.9D-15, -6.0D-15, -2.2D-15, r^2= 1.2D+00 10707 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10708 ----- ------------ --------------- ----- ------------ --------------- 10709 4 0.681790 1 Xe s 5 0.659137 1 Xe s 10710 6 -0.523689 1 Xe s 3 -0.293163 1 Xe s 10711 10712 Vector 25 Occ=2.000000D+00 E=-3.696679D-01 10713 MO Center= 2.3D-16, 2.4D-15, 4.4D-15, r^2= 1.8D+00 10714 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10715 ----- ------------ --------------- ----- ------------ --------------- 10716 18 0.808402 1 Xe pz 15 0.488138 1 Xe pz 10717 17 0.432518 1 Xe py 14 0.261168 1 Xe py 10718 21 0.225306 1 Xe pz 12 0.221484 1 Xe pz 10719 10720 Vector 26 Occ=2.000000D+00 E=-3.696679D-01 10721 MO Center= 1.5D-15, 1.9D-15, -5.6D-15, r^2= 1.8D+00 10722 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10723 ----- ------------ --------------- ----- ------------ --------------- 10724 17 0.815861 1 Xe py 14 0.492642 1 Xe py 10725 18 -0.430707 1 Xe pz 15 -0.260074 1 Xe pz 10726 20 0.227385 1 Xe py 11 0.223527 1 Xe py 10727 10728 Vector 27 Occ=2.000000D+00 E=-3.696679D-01 10729 MO Center= -4.5D-15, -7.0D-15, -8.3D-15, r^2= 1.8D+00 10730 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10731 ----- ------------ --------------- ----- ------------ --------------- 10732 16 0.915862 1 Xe px 13 0.553026 1 Xe px 10733 19 0.255256 1 Xe px 10 0.250925 1 Xe px 10734 10735 Vector 28 Occ=0.000000D+00 E= 2.187761D-01 10736 MO Center= 3.7D-14, 1.5D-13, -4.9D-15, r^2= 4.2D+00 10737 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10738 ----- ------------ --------------- ----- ------------ --------------- 10739 6 5.013443 1 Xe s 5 1.706970 1 Xe s 10740 34 -1.265801 1 Xe dxx 37 -1.265801 1 Xe dyy 10741 39 -1.265801 1 Xe dzz 4 0.833708 1 Xe s 10742 28 0.717571 1 Xe dxx 31 0.717571 1 Xe dyy 10743 33 0.717571 1 Xe dzz 3 -0.396921 1 Xe s 10744 10745 Vector 29 Occ=0.000000D+00 E= 2.608422D-01 10746 MO Center= 1.8D-14, -1.4D-14, -4.2D-14, r^2= 5.0D+00 10747 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10748 ----- ------------ --------------- ----- ------------ --------------- 10749 21 -1.212997 1 Xe pz 18 1.117955 1 Xe pz 10750 20 -0.497304 1 Xe py 15 0.456105 1 Xe pz 10751 17 0.458339 1 Xe py 19 0.254436 1 Xe px 10752 16 -0.234500 1 Xe px 12 0.196146 1 Xe pz 10753 14 0.186994 1 Xe py 10754 10755 Vector 30 Occ=0.000000D+00 E= 2.608422D-01 10756 MO Center= 4.6D-14, -5.4D-14, 2.5D-14, r^2= 5.0D+00 10757 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10758 ----- ------------ --------------- ----- ------------ --------------- 10759 20 0.882334 1 Xe py 19 -0.845192 1 Xe px 10760 17 -0.813200 1 Xe py 16 0.778969 1 Xe px 10761 21 -0.539025 1 Xe pz 18 0.496791 1 Xe pz 10762 14 -0.331770 1 Xe py 13 0.317805 1 Xe px 10763 15 0.202681 1 Xe pz 10764 10765 Vector 31 Occ=0.000000D+00 E= 2.608422D-01 10766 MO Center= -9.7D-14, -8.6D-14, 6.0D-15, r^2= 5.0D+00 10767 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10768 ----- ------------ --------------- ----- ------------ --------------- 10769 19 -1.002159 1 Xe px 16 0.923637 1 Xe px 10770 20 -0.870394 1 Xe py 17 0.802196 1 Xe py 10771 13 0.376827 1 Xe px 14 0.327281 1 Xe py 10772 10 0.162053 1 Xe px 10773 10774 Vector 32 Occ=0.000000D+00 E= 4.017978D-01 10775 MO Center= -8.5D-15, 1.9D-14, 1.8D-14, r^2= 1.9D+00 10776 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10777 ----- ------------ --------------- ----- ------------ --------------- 10778 35 1.313986 1 Xe dxy 36 1.207889 1 Xe dxz 10779 29 0.451177 1 Xe dxy 30 0.414747 1 Xe dxz 10780 38 0.290421 1 Xe dyz 23 -0.160389 1 Xe dxy 10781 10782 Vector 33 Occ=0.000000D+00 E= 4.017978D-01 10783 MO Center= 1.3D-15, -1.1D-15, 3.6D-15, r^2= 1.9D+00 10784 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10785 ----- ------------ --------------- ----- ------------ --------------- 10786 39 0.951645 1 Xe dzz 34 -0.745327 1 Xe dxx 10787 36 -0.441742 1 Xe dxz 33 0.326762 1 Xe dzz 10788 35 0.318049 1 Xe dxy 28 -0.255920 1 Xe dxx 10789 37 -0.206318 1 Xe dyy 30 -0.151679 1 Xe dxz 10790 10791 Vector 34 Occ=0.000000D+00 E= 4.017978D-01 10792 MO Center= -3.3D-16, -1.6D-15, 1.1D-15, r^2= 1.9D+00 10793 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10794 ----- ------------ --------------- ----- ------------ --------------- 10795 36 -1.236439 1 Xe dxz 35 1.133358 1 Xe dxy 10796 30 -0.424551 1 Xe dxz 29 0.389156 1 Xe dxy 10797 39 -0.368085 1 Xe dzz 37 0.315565 1 Xe dyy 10798 24 0.150923 1 Xe dxz 10799 10800 Vector 35 Occ=0.000000D+00 E= 4.017978D-01 10801 MO Center= -2.1D-15, 8.4D-16, 2.2D-15, r^2= 1.9D+00 10802 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10803 ----- ------------ --------------- ----- ------------ --------------- 10804 38 0.984971 1 Xe dyz 37 0.817251 1 Xe dyy 10805 34 -0.603977 1 Xe dxx 35 -0.421317 1 Xe dxy 10806 32 0.338205 1 Xe dyz 31 0.280616 1 Xe dyy 10807 39 -0.213274 1 Xe dzz 28 -0.207385 1 Xe dxx 10808 10809 Vector 36 Occ=0.000000D+00 E= 4.017978D-01 10810 MO Center= 1.4D-15, -1.6D-15, 1.7D-15, r^2= 1.9D+00 10811 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10812 ----- ------------ --------------- ----- ------------ --------------- 10813 38 1.494669 1 Xe dyz 37 -0.532454 1 Xe dyy 10814 32 0.513218 1 Xe dyz 34 0.411189 1 Xe dxx 10815 36 -0.348007 1 Xe dxz 26 -0.182443 1 Xe dyz 10816 31 -0.182826 1 Xe dyy 10817 10818 Vector 37 Occ=0.000000D+00 E= 1.256465D+00 10819 MO Center= -3.0D-16, -8.1D-16, 7.5D-17, r^2= 2.8D+00 10820 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10821 ----- ------------ --------------- ----- ------------ --------------- 10822 6 5.796883 1 Xe s 34 -2.749838 1 Xe dxx 10823 37 -2.749838 1 Xe dyy 39 -2.749838 1 Xe dzz 10824 28 1.550748 1 Xe dxx 31 1.550748 1 Xe dyy 10825 33 1.550748 1 Xe dzz 5 -1.398850 1 Xe s 10826 4 1.341726 1 Xe s 2 -0.152675 1 Xe s 10827 10828 10829 Task times cpu: 2.3s wall: 2.3s 10830 10831 10832 NWChem Input Module 10833 ------------------- 10834 10835 10836 10837 NWChem DFT Module 10838 ----------------- 10839 10840 10841 10842 10843 Summary of "ao basis" -> "ao basis" (cartesian) 10844 ------------------------------------------------------------------------------ 10845 Tag Description Shells Functions and Types 10846 ---------------- ------------------------------ ------ --------------------- 10847 Xe user specified 14 39 6s5p3d 10848 10849 10850 Caching 1-el integrals 10851 10852 General Information 10853 ------------------- 10854 SCF calculation type: DFT 10855 Wavefunction type: closed shell. 10856 No. of atoms : 1 10857 No. of electrons : 54 10858 Alpha electrons : 27 10859 Beta electrons : 27 10860 Charge : 0 10861 Spin multiplicity: 1 10862 Use of symmetry is: off; symmetry adaption is: off 10863 Maximum number of iterations: 30 10864 AO basis - number of functions: 39 10865 number of shells: 14 10866 Convergence on energy requested: 1.00D-06 10867 Convergence on density requested: 1.00D-05 10868 Convergence on gradient requested: 5.00D-04 10869 10870 XC Information 10871 -------------- 10872 Slater Exchange Functional 1.000 local 10873 VWN V Correlation Functional 1.000 local 10874 10875 Grid Information 10876 ---------------- 10877 Grid used for XC integration: medium 10878 Radial quadrature: Mura-Knowles 10879 Angular quadrature: Lebedev. 10880 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 10881 --- ---------- --------- --------- --------- 10882 Xe 1.40 123 6.0 590 10883 Grid pruning is: on 10884 Number of quadrature shells: 123 10885 Spatial weights used: Erf1 10886 10887 Convergence Information 10888 ----------------------- 10889 Convergence aids based upon iterative change in 10890 total energy or number of iterations. 10891 Levelshifting, if invoked, occurs when the 10892 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 10893 DIIS, if invoked, will attempt to extrapolate 10894 using up to (NFOCK): 10 stored Fock matrices. 10895 10896 Damping( 0%) Levelshifting(0.5) DIIS 10897 --------------- ------------------- --------------- 10898 dE on: start ASAP start 10899 dE off: 2 iters 30 iters 30 iters 10900 10901 10902 Screening Tolerance Information 10903 ------------------------------- 10904 Density screening/tol_rho: 1.00D-10 10905 AO Gaussian exp screening on grid/accAOfunc: 14 10906 CD Gaussian exp screening on grid/accCDfunc: 20 10907 XC Gaussian exp screening on grid/accXCfunc: 20 10908 Schwarz screening/accCoul: 1.00D-08 10909 10910 ================================== 10911 === Current Density Functional === 10912 ================================== 10913 10914 0.56790000 Hartree-Fock Exchange 10915 1.00000000 M08-SO Exchange (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) 10916 10917 Superposition of Atomic Density Guess 10918 ------------------------------------- 10919 10920 Sum of atomic energies: -7231.25406038 10921 10922 Non-variational initial energy 10923 ------------------------------ 10924 10925 Total energy = -7231.254059 10926 1-e energy = -9930.471514 10927 2-e energy = 2699.217456 10928 HOMO = -0.458186 10929 LUMO = 0.296206 10930 10931 Time after variat. SCF: 55.0 10932 Time prior to 1st pass: 55.0 10933 10934 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 10935 Record size in doubles = 12289 No. of grid_pts per rec = 3070 10936 Max. records in memory = 8 Max. recs in file = 253312716 10937 10938 10939 Memory utilization after 1st SCF pass: 10940 Heap Space remaining (MW): 13.00 13002926 10941 Stack Space remaining (MW): 13.11 13106904 10942 10943 convergence iter energy DeltaE RMS-Dens Diis-err time 10944 ---------------- ----- ----------------- --------- --------- --------- ------ 10945 d= 0,ls=0.0,diis 1 -7231.9745301355 -7.23D+03 2.42D-02 9.46D+00 55.4 10946 d= 0,ls=0.0,diis 2 -7231.9943944298 -1.99D-02 2.67D-03 2.10D-03 55.8 10947 d= 0,ls=0.0,diis 3 -7231.9944863982 -9.20D-05 3.10D-04 1.67D-05 56.1 10948 d= 0,ls=0.0,diis 4 -7231.9944886602 -2.26D-06 1.09D-04 3.71D-06 56.5 10949 d= 0,ls=0.0,diis 5 -7231.9944891358 -4.76D-07 1.52D-05 3.64D-08 56.9 10950 d= 0,ls=0.0,diis 6 -7231.9944891428 -7.03D-09 1.08D-06 1.73D-10 57.3 10951 10952 10953 Total DFT energy = -7231.994489142825 10954 One electron energy = -9929.667668867862 10955 Coulomb energy = 2877.190900587093 10956 Exchange-Corr. energy = -179.517720862056 10957 Nuclear repulsion energy = 0.000000000000 10958 10959 Numeric. integr. density = 54.000000043711 10960 10961 Total iterative time = 2.3s 10962 10963 10964 10965 DFT Final Molecular Orbital Analysis 10966 ------------------------------------ 10967 10968 Vector 17 Occ=2.000000D+00 E=-5.427481D+00 10969 MO Center= 2.8D-16, -1.8D-15, 4.7D-16, r^2= 1.9D-01 10970 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10971 ----- ------------ --------------- ----- ------------ --------------- 10972 14 1.046080 1 Xe py 11 0.645634 1 Xe py 10973 13 -0.552023 1 Xe px 10 -0.340705 1 Xe px 10974 8 -0.189595 1 Xe py 10975 10976 Vector 18 Occ=2.000000D+00 E=-5.427481D+00 10977 MO Center= 1.6D-16, -8.7D-17, 2.4D-17, r^2= 1.9D-01 10978 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10979 ----- ------------ --------------- ----- ------------ --------------- 10980 13 0.951789 1 Xe px 10 0.587438 1 Xe px 10981 14 0.531381 1 Xe py 15 0.463744 1 Xe pz 10982 11 0.327965 1 Xe py 12 0.286220 1 Xe pz 10983 7 -0.172505 1 Xe px 10984 10985 Vector 19 Occ=2.000000D+00 E=-2.505184D+00 10986 MO Center= 5.8D-16, 7.4D-16, -1.0D-17, r^2= 2.5D-01 10987 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10988 ----- ------------ --------------- ----- ------------ --------------- 10989 28 0.993863 1 Xe dxx 31 -0.724967 1 Xe dyy 10990 29 -0.528354 1 Xe dxy 22 -0.397036 1 Xe dxx 10991 25 0.289615 1 Xe dyy 33 -0.268896 1 Xe dzz 10992 23 0.211071 1 Xe dxy 10993 10994 Vector 20 Occ=2.000000D+00 E=-2.505184D+00 10995 MO Center= -6.9D-16, 2.5D-16, -1.9D-16, r^2= 2.5D-01 10996 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10997 ----- ------------ --------------- ----- ------------ --------------- 10998 29 1.566019 1 Xe dxy 30 -0.664794 1 Xe dxz 10999 23 -0.625605 1 Xe dxy 32 0.530021 1 Xe dyz 11000 28 0.290467 1 Xe dxx 24 0.265577 1 Xe dxz 11001 31 -0.258256 1 Xe dyy 26 -0.211737 1 Xe dyz 11002 11003 Vector 21 Occ=2.000000D+00 E=-2.505184D+00 11004 MO Center= 2.7D-16, 4.4D-17, 7.4D-16, r^2= 2.5D-01 11005 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11006 ----- ------------ --------------- ----- ------------ --------------- 11007 33 1.021488 1 Xe dzz 31 -0.746596 1 Xe dyy 11008 27 -0.408072 1 Xe dzz 25 0.298256 1 Xe dyy 11009 28 -0.274892 1 Xe dxx 30 0.257850 1 Xe dxz 11010 32 -0.230115 1 Xe dyz 11011 11012 Vector 22 Occ=2.000000D+00 E=-2.505184D+00 11013 MO Center= -4.4D-17, -1.3D-16, 3.8D-17, r^2= 2.5D-01 11014 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11015 ----- ------------ --------------- ----- ------------ --------------- 11016 32 1.719787 1 Xe dyz 26 -0.687033 1 Xe dyz 11017 29 -0.647786 1 Xe dxy 23 0.258782 1 Xe dxy 11018 30 -0.163636 1 Xe dxz 33 0.158253 1 Xe dzz 11019 11020 Vector 23 Occ=2.000000D+00 E=-2.505184D+00 11021 MO Center= 3.1D-16, 1.4D-16, 2.0D-16, r^2= 2.5D-01 11022 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11023 ----- ------------ --------------- ----- ------------ --------------- 11024 30 1.712475 1 Xe dxz 24 -0.684112 1 Xe dxz 11025 29 0.566619 1 Xe dxy 32 0.413062 1 Xe dyz 11026 23 -0.226357 1 Xe dxy 26 -0.165013 1 Xe dyz 11027 11028 Vector 24 Occ=2.000000D+00 E=-7.908959D-01 11029 MO Center= -4.8D-15, 1.7D-15, 7.1D-15, r^2= 1.2D+00 11030 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11031 ----- ------------ --------------- ----- ------------ --------------- 11032 4 0.716713 1 Xe s 5 0.679126 1 Xe s 11033 6 -0.574870 1 Xe s 3 -0.300694 1 Xe s 11034 11035 Vector 25 Occ=2.000000D+00 E=-3.573085D-01 11036 MO Center= 2.4D-15, 3.8D-15, -3.0D-15, r^2= 1.8D+00 11037 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11038 ----- ------------ --------------- ----- ------------ --------------- 11039 18 0.644237 1 Xe pz 17 -0.486413 1 Xe py 11040 16 -0.431500 1 Xe px 15 0.390768 1 Xe pz 11041 14 -0.295038 1 Xe py 13 -0.261731 1 Xe px 11042 21 0.187407 1 Xe pz 12 0.177623 1 Xe pz 11043 11044 Vector 26 Occ=2.000000D+00 E=-3.573085D-01 11045 MO Center= -1.2D-16, -4.1D-15, -1.2D-15, r^2= 1.8D+00 11046 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11047 ----- ------------ --------------- ----- ------------ --------------- 11048 17 0.769651 1 Xe py 14 0.466839 1 Xe py 11049 16 -0.361061 1 Xe px 18 0.339269 1 Xe pz 11050 20 0.223889 1 Xe py 13 -0.219005 1 Xe px 11051 11 0.212201 1 Xe py 15 0.205787 1 Xe pz 11052 11053 Vector 27 Occ=2.000000D+00 E=-3.573085D-01 11054 MO Center= -2.5D-15, 3.0D-17, 6.7D-16, r^2= 1.8D+00 11055 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11056 ----- ------------ --------------- ----- ------------ --------------- 11057 16 0.721992 1 Xe px 18 0.554695 1 Xe pz 11058 13 0.437931 1 Xe px 15 0.336455 1 Xe pz 11059 19 0.210026 1 Xe px 10 0.199061 1 Xe px 11060 21 0.161359 1 Xe pz 12 0.152936 1 Xe pz 11061 11062 Vector 28 Occ=0.000000D+00 E= 2.000818D-01 11063 MO Center= 2.3D-13, 1.1D-13, 2.8D-13, r^2= 4.1D+00 11064 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11065 ----- ------------ --------------- ----- ------------ --------------- 11066 6 4.892002 1 Xe s 5 1.742760 1 Xe s 11067 34 -1.204763 1 Xe dxx 37 -1.204763 1 Xe dyy 11068 39 -1.204763 1 Xe dzz 4 0.765151 1 Xe s 11069 28 0.666630 1 Xe dxx 31 0.666630 1 Xe dyy 11070 33 0.666630 1 Xe dzz 3 -0.395060 1 Xe s 11071 11072 Vector 29 Occ=0.000000D+00 E= 2.468626D-01 11073 MO Center= -9.3D-14, -1.7D-14, 4.0D-14, r^2= 4.9D+00 11074 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11075 ----- ------------ --------------- ----- ------------ --------------- 11076 19 -1.166437 1 Xe px 16 1.081789 1 Xe px 11077 21 0.595416 1 Xe pz 18 -0.552207 1 Xe pz 11078 13 0.443466 1 Xe px 20 -0.252317 1 Xe py 11079 17 0.234007 1 Xe py 15 -0.226371 1 Xe pz 11080 10 0.191168 1 Xe px 11081 11082 Vector 30 Occ=0.000000D+00 E= 2.468626D-01 11083 MO Center= -1.5D-13, -6.9D-14, -3.1D-13, r^2= 4.9D+00 11084 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11085 ----- ------------ --------------- ----- ------------ --------------- 11086 21 -1.185119 1 Xe pz 18 1.099115 1 Xe pz 11087 19 -0.544720 1 Xe px 16 0.505190 1 Xe px 11088 15 0.450569 1 Xe pz 20 -0.278449 1 Xe py 11089 17 0.258242 1 Xe py 13 0.207096 1 Xe px 11090 12 0.194230 1 Xe pz 11091 11092 Vector 31 Occ=0.000000D+00 E= 2.468626D-01 11093 MO Center= 3.5D-15, -1.1D-14, 8.5D-16, r^2= 4.9D+00 11094 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11095 ----- ------------ --------------- ----- ------------ --------------- 11096 20 -1.279673 1 Xe py 17 1.186808 1 Xe py 11097 14 0.486517 1 Xe py 19 0.348518 1 Xe px 11098 16 -0.323226 1 Xe px 11 0.209726 1 Xe py 11099 11100 Vector 32 Occ=0.000000D+00 E= 4.074066D-01 11101 MO Center= 9.4D-15, -8.1D-17, -4.7D-16, r^2= 1.9D+00 11102 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11103 ----- ------------ --------------- ----- ------------ --------------- 11104 34 0.935142 1 Xe dxx 39 -0.880039 1 Xe dzz 11105 28 0.321105 1 Xe dxx 33 -0.302184 1 Xe dzz 11106 11107 Vector 33 Occ=0.000000D+00 E= 4.074066D-01 11108 MO Center= -1.6D-15, 9.7D-16, -6.7D-15, r^2= 1.9D+00 11109 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11110 ----- ------------ --------------- ----- ------------ --------------- 11111 37 1.031391 1 Xe dyy 39 -0.562363 1 Xe dzz 11112 34 -0.469028 1 Xe dxx 31 0.354154 1 Xe dyy 11113 35 0.318426 1 Xe dxy 33 -0.193101 1 Xe dzz 11114 28 -0.161053 1 Xe dxx 11115 11116 Vector 34 Occ=0.000000D+00 E= 4.074066D-01 11117 MO Center= -2.2D-15, -3.9D-15, 2.0D-16, r^2= 1.9D+00 11118 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11119 ----- ------------ --------------- ----- ------------ --------------- 11120 35 1.722522 1 Xe dxy 29 0.591472 1 Xe dxy 11121 38 -0.488006 1 Xe dyz 23 -0.210544 1 Xe dxy 11122 37 -0.172918 1 Xe dyy 32 -0.167569 1 Xe dyz 11123 11124 Vector 35 Occ=0.000000D+00 E= 4.074066D-01 11125 MO Center= 2.0D-15, -7.3D-15, 1.3D-15, r^2= 1.9D+00 11126 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11127 ----- ------------ --------------- ----- ------------ --------------- 11128 38 1.543172 1 Xe dyz 36 -0.879220 1 Xe dxz 11129 32 0.529887 1 Xe dyz 35 0.369902 1 Xe dxy 11130 30 -0.301902 1 Xe dxz 26 -0.188622 1 Xe dyz 11131 11132 Vector 36 Occ=0.000000D+00 E= 4.074066D-01 11133 MO Center= 1.5D-15, 5.3D-16, -7.8D-16, r^2= 1.9D+00 11134 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11135 ----- ------------ --------------- ----- ------------ --------------- 11136 36 1.587647 1 Xe dxz 38 0.826768 1 Xe dyz 11137 30 0.545159 1 Xe dxz 35 0.314263 1 Xe dxy 11138 32 0.283892 1 Xe dyz 24 -0.194058 1 Xe dxz 11139 11140 Vector 37 Occ=0.000000D+00 E= 1.205309D+00 11141 MO Center= -1.8D-15, -4.3D-16, -1.6D-15, r^2= 2.8D+00 11142 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11143 ----- ------------ --------------- ----- ------------ --------------- 11144 6 5.894956 1 Xe s 34 -2.779655 1 Xe dxx 11145 37 -2.779655 1 Xe dyy 39 -2.779655 1 Xe dzz 11146 28 1.584115 1 Xe dxx 31 1.584115 1 Xe dyy 11147 33 1.584115 1 Xe dzz 4 1.404378 1 Xe s 11148 5 -1.365382 1 Xe s 2 -0.150541 1 Xe s 11149 11150 11151 Task times cpu: 2.7s wall: 2.7s 11152 11153 11154 NWChem Input Module 11155 ------------------- 11156 11157 11158 11159 NWChem DFT Module 11160 ----------------- 11161 11162 11163 11164 11165 Summary of "ao basis" -> "ao basis" (cartesian) 11166 ------------------------------------------------------------------------------ 11167 Tag Description Shells Functions and Types 11168 ---------------- ------------------------------ ------ --------------------- 11169 Xe user specified 14 39 6s5p3d 11170 11171 11172 Caching 1-el integrals 11173 11174 General Information 11175 ------------------- 11176 SCF calculation type: DFT 11177 Wavefunction type: closed shell. 11178 No. of atoms : 1 11179 No. of electrons : 54 11180 Alpha electrons : 27 11181 Beta electrons : 27 11182 Charge : 0 11183 Spin multiplicity: 1 11184 Use of symmetry is: off; symmetry adaption is: off 11185 Maximum number of iterations: 30 11186 AO basis - number of functions: 39 11187 number of shells: 14 11188 Convergence on energy requested: 1.00D-06 11189 Convergence on density requested: 1.00D-05 11190 Convergence on gradient requested: 5.00D-04 11191 11192 XC Information 11193 -------------- 11194 Slater Exchange Functional 1.000 local 11195 VWN V Correlation Functional 1.000 local 11196 11197 Grid Information 11198 ---------------- 11199 Grid used for XC integration: medium 11200 Radial quadrature: Mura-Knowles 11201 Angular quadrature: Lebedev. 11202 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 11203 --- ---------- --------- --------- --------- 11204 Xe 1.40 123 6.0 590 11205 Grid pruning is: on 11206 Number of quadrature shells: 123 11207 Spatial weights used: Erf1 11208 11209 Convergence Information 11210 ----------------------- 11211 Convergence aids based upon iterative change in 11212 total energy or number of iterations. 11213 Levelshifting, if invoked, occurs when the 11214 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 11215 DIIS, if invoked, will attempt to extrapolate 11216 using up to (NFOCK): 10 stored Fock matrices. 11217 11218 Damping( 0%) Levelshifting(0.5) DIIS 11219 --------------- ------------------- --------------- 11220 dE on: start ASAP start 11221 dE off: 2 iters 30 iters 30 iters 11222 11223 11224 Screening Tolerance Information 11225 ------------------------------- 11226 Density screening/tol_rho: 1.00D-10 11227 AO Gaussian exp screening on grid/accAOfunc: 14 11228 CD Gaussian exp screening on grid/accCDfunc: 20 11229 XC Gaussian exp screening on grid/accXCfunc: 20 11230 Schwarz screening/accCoul: 1.00D-08 11231 11232 ================================== 11233 === Current Density Functional === 11234 ================================== 11235 11236 1.00000000 M11-L Exchange (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) 11237 11238 Superposition of Atomic Density Guess 11239 ------------------------------------- 11240 11241 Sum of atomic energies: -7231.25406038 11242 11243 Non-variational initial energy 11244 ------------------------------ 11245 11246 Total energy = -7231.254059 11247 1-e energy = -9930.471514 11248 2-e energy = 2699.217456 11249 HOMO = -0.458186 11250 LUMO = 0.296206 11251 11252 Time after variat. SCF: 57.7 11253 Time prior to 1st pass: 57.7 11254 11255 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 11256 Record size in doubles = 12289 No. of grid_pts per rec = 3070 11257 Max. records in memory = 8 Max. recs in file = 253312716 11258 11259 11260 Memory utilization after 1st SCF pass: 11261 Heap Space remaining (MW): 13.00 13002926 11262 Stack Space remaining (MW): 13.11 13106904 11263 11264 convergence iter energy DeltaE RMS-Dens Diis-err time 11265 ---------------- ----- ----------------- --------- --------- --------- ------ 11266 d= 0,ls=0.0,diis 1 -7232.3201406421 -7.23D+03 4.15D-02 7.08D+01 58.0 11267 d= 0,ls=0.0,diis 2 -7232.3744798145 -5.43D-02 9.77D-03 8.93D-03 58.4 11268 d= 0,ls=0.0,diis 3 -7232.3746439166 -1.64D-04 4.83D-03 6.08D-03 58.7 11269 d= 0,ls=0.0,diis 4 -7232.3758980364 -1.25D-03 2.11D-04 3.31D-05 59.0 11270 d= 0,ls=0.0,diis 5 -7232.3759010397 -3.00D-06 2.82D-05 2.04D-07 59.4 11271 d= 0,ls=0.0,diis 6 -7232.3759010852 -4.55D-08 4.19D-07 5.44D-11 59.7 11272 11273 11274 Total DFT energy = -7232.375901085176 11275 One electron energy = -9931.161608436294 11276 Coulomb energy = 2878.996660639763 11277 Exchange-Corr. energy = -180.210953288645 11278 Nuclear repulsion energy = 0.000000000000 11279 11280 Numeric. integr. density = 54.000000051900 11281 11282 Total iterative time = 2.0s 11283 11284 11285 11286 DFT Final Molecular Orbital Analysis 11287 ------------------------------------ 11288 11289 Vector 17 Occ=2.000000D+00 E=-5.388861D+00 11290 MO Center= -1.2D-16, -8.8D-17, -8.2D-17, r^2= 1.9D-01 11291 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11292 ----- ------------ --------------- ----- ------------ --------------- 11293 13 1.116785 1 Xe px 10 0.677522 1 Xe px 11294 14 0.373198 1 Xe py 11 0.226408 1 Xe py 11295 15 0.220426 1 Xe pz 7 -0.197276 1 Xe px 11296 11297 Vector 18 Occ=2.000000D+00 E=-5.388861D+00 11298 MO Center= -4.0D-16, -1.7D-16, -2.8D-17, r^2= 1.9D-01 11299 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11300 ----- ------------ --------------- ----- ------------ --------------- 11301 15 1.150918 1 Xe pz 12 0.698229 1 Xe pz 11302 14 -0.308303 1 Xe py 9 -0.203305 1 Xe pz 11303 11 -0.187039 1 Xe py 11304 11305 Vector 19 Occ=2.000000D+00 E=-2.363504D+00 11306 MO Center= -2.6D-17, 1.6D-16, 1.7D-17, r^2= 2.5D-01 11307 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11308 ----- ------------ --------------- ----- ------------ --------------- 11309 29 1.840126 1 Xe dxy 23 -0.737822 1 Xe dxy 11310 30 0.254861 1 Xe dxz 11311 11312 Vector 20 Occ=2.000000D+00 E=-2.363504D+00 11313 MO Center= 4.0D-16, -4.4D-16, 6.7D-16, r^2= 2.5D-01 11314 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11315 ----- ------------ --------------- ----- ------------ --------------- 11316 33 1.055198 1 Xe dzz 28 -0.560484 1 Xe dxx 11317 31 -0.494714 1 Xe dyy 27 -0.423095 1 Xe dzz 11318 32 -0.339539 1 Xe dyz 22 0.224733 1 Xe dxx 11319 25 0.198362 1 Xe dyy 29 0.180150 1 Xe dxy 11320 11321 Vector 21 Occ=2.000000D+00 E=-2.363504D+00 11322 MO Center= -3.1D-18, -4.0D-17, 9.4D-17, r^2= 2.5D-01 11323 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11324 ----- ------------ --------------- ----- ------------ --------------- 11325 30 1.834536 1 Xe dxz 24 -0.735580 1 Xe dxz 11326 29 -0.260861 1 Xe dxy 32 0.194616 1 Xe dyz 11327 11328 Vector 22 Occ=2.000000D+00 E=-2.363504D+00 11329 MO Center= -1.8D-17, 3.8D-16, -5.9D-16, r^2= 2.5D-01 11330 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11331 ----- ------------ --------------- ----- ------------ --------------- 11332 32 1.787395 1 Xe dyz 26 -0.716679 1 Xe dyz 11333 31 -0.273489 1 Xe dyy 30 -0.239561 1 Xe dxz 11334 33 0.198244 1 Xe dzz 11335 11336 Vector 23 Occ=2.000000D+00 E=-2.363504D+00 11337 MO Center= 1.5D-16, -2.4D-16, -7.7D-17, r^2= 2.5D-01 11338 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11339 ----- ------------ --------------- ----- ------------ --------------- 11340 28 0.914451 1 Xe dxx 31 -0.915771 1 Xe dyy 11341 32 -0.369037 1 Xe dyz 22 -0.366661 1 Xe dxx 11342 25 0.367190 1 Xe dyy 11343 11344 Vector 24 Occ=2.000000D+00 E=-6.541110D-01 11345 MO Center= 1.0D-15, -8.8D-16, -1.1D-15, r^2= 1.2D+00 11346 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11347 ----- ------------ --------------- ----- ------------ --------------- 11348 5 0.769885 1 Xe s 6 -0.593489 1 Xe s 11349 4 0.402174 1 Xe s 3 -0.257628 1 Xe s 11350 11351 Vector 25 Occ=2.000000D+00 E=-2.832257D-01 11352 MO Center= -9.5D-16, 7.3D-16, -1.7D-15, r^2= 1.9D+00 11353 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11354 ----- ------------ --------------- ----- ------------ --------------- 11355 16 0.637261 1 Xe px 17 0.615196 1 Xe py 11356 13 0.377637 1 Xe px 14 0.364562 1 Xe py 11357 19 0.206967 1 Xe px 20 0.199801 1 Xe py 11358 10 0.167747 1 Xe px 11 0.161939 1 Xe py 11359 11360 Vector 26 Occ=2.000000D+00 E=-2.832257D-01 11361 MO Center= 7.8D-16, -1.1D-15, 1.3D-16, r^2= 1.9D+00 11362 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11363 ----- ------------ --------------- ----- ------------ --------------- 11364 17 -0.642194 1 Xe py 16 0.620548 1 Xe px 11365 14 -0.380560 1 Xe py 13 0.367733 1 Xe px 11366 20 -0.208569 1 Xe py 19 0.201539 1 Xe px 11367 11 -0.169045 1 Xe py 10 0.163347 1 Xe px 11368 11369 Vector 27 Occ=2.000000D+00 E=-2.832257D-01 11370 MO Center= 4.1D-16, -1.5D-15, 1.3D-15, r^2= 1.9D+00 11371 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11372 ----- ------------ --------------- ----- ------------ --------------- 11373 18 0.885752 1 Xe pz 15 0.524891 1 Xe pz 11374 21 0.287671 1 Xe pz 12 0.233157 1 Xe pz 11375 11376 Vector 28 Occ=0.000000D+00 E= 1.282570D-01 11377 MO Center= -3.3D-13, 5.9D-13, 4.4D-13, r^2= 4.3D+00 11378 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11379 ----- ------------ --------------- ----- ------------ --------------- 11380 6 5.094402 1 Xe s 5 1.722783 1 Xe s 11381 34 -1.298841 1 Xe dxx 37 -1.298841 1 Xe dyy 11382 39 -1.298841 1 Xe dzz 4 0.734334 1 Xe s 11383 28 0.685533 1 Xe dxx 31 0.685533 1 Xe dyy 11384 33 0.685533 1 Xe dzz 3 -0.377816 1 Xe s 11385 11386 Vector 29 Occ=0.000000D+00 E= 1.753335D-01 11387 MO Center= 2.2D-14, -6.3D-13, -1.1D-14, r^2= 4.9D+00 11388 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11389 ----- ------------ --------------- ----- ------------ --------------- 11390 20 -1.321039 1 Xe py 17 1.245712 1 Xe py 11391 14 0.501628 1 Xe py 11 0.211548 1 Xe py 11392 11393 Vector 30 Occ=0.000000D+00 E= 1.753335D-01 11394 MO Center= 3.9D-13, 3.0D-14, -2.8D-13, r^2= 4.9D+00 11395 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11396 ----- ------------ --------------- ----- ------------ --------------- 11397 19 -1.083536 1 Xe px 16 1.021752 1 Xe px 11398 21 0.763306 1 Xe pz 18 -0.719781 1 Xe pz 11399 13 0.411443 1 Xe px 15 -0.289845 1 Xe pz 11400 10 0.173515 1 Xe px 11401 11402 Vector 31 Occ=0.000000D+00 E= 1.753335D-01 11403 MO Center= -1.3D-13, -1.9D-14, -1.8D-13, r^2= 4.9D+00 11404 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11405 ----- ------------ --------------- ----- ------------ --------------- 11406 21 -1.087050 1 Xe pz 18 1.025065 1 Xe pz 11407 19 -0.756481 1 Xe px 16 0.713345 1 Xe px 11408 15 0.412777 1 Xe pz 13 0.287253 1 Xe px 11409 12 0.174078 1 Xe pz 11410 11411 Vector 32 Occ=0.000000D+00 E= 3.081526D-01 11412 MO Center= 1.1D-15, -4.1D-16, 8.2D-16, r^2= 1.9D+00 11413 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11414 ----- ------------ --------------- ----- ------------ --------------- 11415 36 1.683204 1 Xe dxz 30 0.565703 1 Xe dxz 11416 35 0.410526 1 Xe dxy 38 0.307193 1 Xe dyz 11417 39 0.261345 1 Xe dzz 24 -0.201144 1 Xe dxz 11418 37 -0.160766 1 Xe dyy 11419 11420 Vector 33 Occ=0.000000D+00 E= 3.081526D-01 11421 MO Center= 4.2D-14, 1.6D-14, 1.9D-14, r^2= 1.9D+00 11422 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11423 ----- ------------ --------------- ----- ------------ --------------- 11424 35 1.485453 1 Xe dxy 38 0.647164 1 Xe dyz 11425 29 0.499241 1 Xe dxy 39 -0.404346 1 Xe dzz 11426 37 0.368167 1 Xe dyy 36 -0.280191 1 Xe dxz 11427 32 0.217503 1 Xe dyz 23 -0.177513 1 Xe dxy 11428 11429 Vector 34 Occ=0.000000D+00 E= 3.081526D-01 11430 MO Center= 4.6D-16, -1.7D-15, 3.8D-15, r^2= 1.9D+00 11431 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11432 ----- ------------ --------------- ----- ------------ --------------- 11433 39 0.921419 1 Xe dzz 35 0.640588 1 Xe dxy 11434 36 -0.569296 1 Xe dxz 34 -0.530306 1 Xe dxx 11435 37 -0.391113 1 Xe dyy 33 0.309677 1 Xe dzz 11436 29 0.215293 1 Xe dxy 30 -0.191333 1 Xe dxz 11437 28 -0.178229 1 Xe dxx 11438 11439 Vector 35 Occ=0.000000D+00 E= 3.081526D-01 11440 MO Center= -2.8D-15, 1.0D-14, 1.0D-14, r^2= 1.9D+00 11441 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11442 ----- ------------ --------------- ----- ------------ --------------- 11443 38 1.528480 1 Xe dyz 35 -0.717017 1 Xe dxy 11444 32 0.513702 1 Xe dyz 34 -0.375546 1 Xe dxx 11445 29 -0.240980 1 Xe dxy 37 0.236653 1 Xe dyy 11446 26 -0.182655 1 Xe dyz 11447 11448 Vector 36 Occ=0.000000D+00 E= 3.081526D-01 11449 MO Center= 3.6D-15, 3.0D-15, -1.3D-15, r^2= 1.9D+00 11450 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11451 ----- ------------ --------------- ----- ------------ --------------- 11452 37 -0.855083 1 Xe dyy 34 0.817220 1 Xe dxx 11453 38 0.671879 1 Xe dyz 31 -0.287382 1 Xe dyy 11454 28 0.274657 1 Xe dxx 32 0.225810 1 Xe dyz 11455 36 -0.217359 1 Xe dxz 11456 11457 Vector 37 Occ=0.000000D+00 E= 1.152311D+00 11458 MO Center= -3.5D-15, 5.7D-15, 5.1D-15, r^2= 2.7D+00 11459 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11460 ----- ------------ --------------- ----- ------------ --------------- 11461 6 5.737590 1 Xe s 34 -2.749867 1 Xe dxx 11462 37 -2.749867 1 Xe dyy 39 -2.749867 1 Xe dzz 11463 28 1.620639 1 Xe dxx 31 1.620639 1 Xe dyy 11464 33 1.620639 1 Xe dzz 4 1.499990 1 Xe s 11465 5 -1.487327 1 Xe s 11466 11467 11468 Task times cpu: 2.4s wall: 2.5s 11469 11470 11471 NWChem Input Module 11472 ------------------- 11473 11474 11475 11476 NWChem DFT Module 11477 ----------------- 11478 11479 11480 11481 11482 Summary of "ao basis" -> "ao basis" (cartesian) 11483 ------------------------------------------------------------------------------ 11484 Tag Description Shells Functions and Types 11485 ---------------- ------------------------------ ------ --------------------- 11486 Xe user specified 14 39 6s5p3d 11487 11488 11489 int_init: cando_txs set to always be F 11490 Caching 1-el integrals 11491 11492 General Information 11493 ------------------- 11494 SCF calculation type: DFT 11495 Wavefunction type: closed shell. 11496 No. of atoms : 1 11497 No. of electrons : 54 11498 Alpha electrons : 27 11499 Beta electrons : 27 11500 Charge : 0 11501 Spin multiplicity: 1 11502 Use of symmetry is: off; symmetry adaption is: off 11503 Maximum number of iterations: 30 11504 This is a Direct SCF calculation. 11505 AO basis - number of functions: 39 11506 number of shells: 14 11507 Convergence on energy requested: 1.00D-06 11508 Convergence on density requested: 1.00D-05 11509 Convergence on gradient requested: 5.00D-04 11510 11511 XC Information 11512 -------------- 11513 Slater Exchange Functional 1.000 local 11514 VWN V Correlation Functional 1.000 local 11515 11516 Range-Separation Parameters 11517 --------------------------- 11518 Alpha : 0.43 11519 Beta : 0.57 11520 Gamma : 0.25 11521 Short-Range HF : F 11522 11523 Grid Information 11524 ---------------- 11525 Grid used for XC integration: medium 11526 Radial quadrature: Mura-Knowles 11527 Angular quadrature: Lebedev. 11528 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 11529 --- ---------- --------- --------- --------- 11530 Xe 1.40 123 6.0 590 11531 Grid pruning is: on 11532 Number of quadrature shells: 123 11533 Spatial weights used: Erf1 11534 11535 Convergence Information 11536 ----------------------- 11537 Convergence aids based upon iterative change in 11538 total energy or number of iterations. 11539 Levelshifting, if invoked, occurs when the 11540 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 11541 DIIS, if invoked, will attempt to extrapolate 11542 using up to (NFOCK): 10 stored Fock matrices. 11543 11544 Damping( 0%) Levelshifting(0.5) DIIS 11545 --------------- ------------------- --------------- 11546 dE on: start ASAP start 11547 dE off: 2 iters 30 iters 30 iters 11548 11549 11550 Screening Tolerance Information 11551 ------------------------------- 11552 Density screening/tol_rho: 1.00D-10 11553 AO Gaussian exp screening on grid/accAOfunc: 14 11554 CD Gaussian exp screening on grid/accCDfunc: 20 11555 XC Gaussian exp screening on grid/accXCfunc: 20 11556 Schwarz screening/accCoul: 1.00D-08 11557 11558 ================================== 11559 === Current Density Functional === 11560 ================================== 11561 11562 1.00000000 Hartree-Fock Exchange 11563 1.00000000 M11 Exchange (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) 11564 11565 Range-Separation Parameters 11566 --------------------------- 11567 Alpha : 0.43 11568 Beta : 0.57 11569 Gamma : 0.25 11570 Short-Range HF : F 11571 11572 Superposition of Atomic Density Guess 11573 ------------------------------------- 11574 11575 Sum of atomic energies: -7231.25406038 11576 11577 Non-variational initial energy 11578 ------------------------------ 11579 11580 Total energy = -7231.254059 11581 1-e energy = -9930.471514 11582 2-e energy = 2699.217456 11583 HOMO = -0.458186 11584 LUMO = 0.296206 11585 11586 Time after variat. SCF: 59.9 11587 Time prior to 1st pass: 59.9 11588 11589 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 11590 Record size in doubles = 12289 No. of grid_pts per rec = 3070 11591 Max. records in memory = 8 Max. recs in file = 253312716 11592 11593 11594 Memory utilization after 1st SCF pass: 11595 Heap Space remaining (MW): 13.01 13008256 11596 Stack Space remaining (MW): 13.11 13106904 11597 11598 convergence iter energy DeltaE RMS-Dens Diis-err time 11599 ---------------- ----- ----------------- --------- --------- --------- ------ 11600 d= 0,ls=0.0,diis 1 -7230.0068772751 -7.23D+03 1.70D-02 8.63D+00 60.2 11601 d= 0,ls=0.0,diis 2 -7230.0178757190 -1.10D-02 2.16D-03 2.36D-03 60.5 11602 d= 0,ls=0.0,diis 3 -7230.0179666103 -9.09D-05 5.30D-04 8.58D-05 60.7 11603 d= 0,ls=0.0,diis 4 -7230.0179762390 -9.63D-06 8.36D-05 3.41D-06 61.0 11604 d= 0,ls=0.0,diis 5 -7230.0179765997 -3.61D-07 1.03D-05 1.13D-08 61.3 11605 d= 0,ls=0.0,diis 6 -7230.0179766028 -3.13D-09 1.27D-06 5.52D-11 61.5 11606 11607 11608 Total DFT energy = -7230.017976602831 11609 One electron energy = -9928.948337330376 11610 Coulomb energy = 2876.453563331554 11611 Exchange-Corr. energy = -177.523202604009 11612 Nuclear repulsion energy = 0.000000000000 11613 11614 Numeric. integr. density = 54.000000042720 11615 11616 Total iterative time = 1.6s 11617 11618 11619 11620 DFT Final Molecular Orbital Analysis 11621 ------------------------------------ 11622 11623 Vector 17 Occ=2.000000D+00 E=-5.401251D+00 11624 MO Center= 2.2D-15, 3.4D-15, -3.8D-16, r^2= 1.9D-01 11625 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11626 ----- ------------ --------------- ----- ------------ --------------- 11627 13 0.839428 1 Xe px 14 -0.839200 1 Xe py 11628 10 0.516877 1 Xe px 11 -0.516736 1 Xe py 11629 7 -0.151769 1 Xe px 8 0.151728 1 Xe py 11630 11631 Vector 18 Occ=2.000000D+00 E=-5.401251D+00 11632 MO Center= -3.0D-15, -3.2D-15, 5.9D-18, r^2= 1.9D-01 11633 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11634 ----- ------------ --------------- ----- ------------ --------------- 11635 13 0.839201 1 Xe px 14 0.839428 1 Xe py 11636 10 0.516737 1 Xe px 11 0.516877 1 Xe py 11637 7 -0.151728 1 Xe px 8 -0.151769 1 Xe py 11638 11639 Vector 19 Occ=2.000000D+00 E=-2.512017D+00 11640 MO Center= 5.4D-17, -1.8D-16, 1.3D-16, r^2= 2.5D-01 11641 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11642 ----- ------------ --------------- ----- ------------ --------------- 11643 33 1.045942 1 Xe dzz 28 -0.523595 1 Xe dxx 11644 31 -0.522347 1 Xe dyy 29 0.448621 1 Xe dxy 11645 27 -0.416762 1 Xe dzz 22 0.208630 1 Xe dxx 11646 25 0.208133 1 Xe dyy 23 -0.178756 1 Xe dxy 11647 11648 Vector 20 Occ=2.000000D+00 E=-2.512017D+00 11649 MO Center= 1.2D-16, -1.2D-16, 1.5D-16, r^2= 2.5D-01 11650 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11651 ----- ------------ --------------- ----- ------------ --------------- 11652 30 1.317371 1 Xe dxz 32 -1.322036 1 Xe dyz 11653 24 -0.524915 1 Xe dxz 26 0.526774 1 Xe dyz 11654 11655 Vector 21 Occ=2.000000D+00 E=-2.512017D+00 11656 MO Center= -1.5D-15, -1.5D-15, 6.5D-17, r^2= 2.5D-01 11657 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11658 ----- ------------ --------------- ----- ------------ --------------- 11659 30 1.322036 1 Xe dxz 32 1.317371 1 Xe dyz 11660 24 -0.526774 1 Xe dxz 26 -0.524915 1 Xe dyz 11661 11662 Vector 22 Occ=2.000000D+00 E=-2.512017D+00 11663 MO Center= -1.0D-15, -1.1D-15, -2.4D-19, r^2= 2.5D-01 11664 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11665 ----- ------------ --------------- ----- ------------ --------------- 11666 28 0.933335 1 Xe dxx 31 -0.932995 1 Xe dyy 11667 22 -0.371893 1 Xe dxx 25 0.371758 1 Xe dyy 11668 11669 Vector 23 Occ=2.000000D+00 E=-2.512017D+00 11670 MO Center= -2.1D-15, -2.6D-15, -4.1D-17, r^2= 2.5D-01 11671 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11672 ----- ------------ --------------- ----- ------------ --------------- 11673 29 1.811609 1 Xe dxy 23 -0.721847 1 Xe dxy 11674 33 -0.259012 1 Xe dzz 11675 11676 Vector 24 Occ=2.000000D+00 E=-8.230268D-01 11677 MO Center= -1.3D-12, -1.3D-12, -5.7D-17, r^2= 1.2D+00 11678 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11679 ----- ------------ --------------- ----- ------------ --------------- 11680 5 0.656203 1 Xe s 4 0.632128 1 Xe s 11681 6 -0.548802 1 Xe s 3 -0.286787 1 Xe s 11682 11683 Vector 25 Occ=2.000000D+00 E=-4.017151D-01 11684 MO Center= 1.6D-14, 1.6D-14, -4.3D-15, r^2= 1.8D+00 11685 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11686 ----- ------------ --------------- ----- ------------ --------------- 11687 18 0.918138 1 Xe pz 15 0.553565 1 Xe pz 11688 21 0.263242 1 Xe pz 12 0.250763 1 Xe pz 11689 11690 Vector 26 Occ=2.000000D+00 E=-4.017151D-01 11691 MO Center= 2.1D-14, 1.2D-14, 5.3D-16, r^2= 1.8D+00 11692 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11693 ----- ------------ --------------- ----- ------------ --------------- 11694 16 0.649044 1 Xe px 17 -0.649400 1 Xe py 11695 13 0.391322 1 Xe px 14 -0.391537 1 Xe py 11696 19 0.186089 1 Xe px 20 -0.186191 1 Xe py 11697 10 0.177267 1 Xe px 11 -0.177364 1 Xe py 11698 11699 Vector 27 Occ=2.000000D+00 E=-4.017151D-01 11700 MO Center= -3.1D-12, -3.1D-12, 1.0D-15, r^2= 1.8D+00 11701 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11702 ----- ------------ --------------- ----- ------------ --------------- 11703 16 0.649400 1 Xe px 17 0.649044 1 Xe py 11704 13 0.391537 1 Xe px 14 0.391322 1 Xe py 11705 19 0.186191 1 Xe px 20 0.186089 1 Xe py 11706 10 0.177364 1 Xe px 11 0.177267 1 Xe py 11707 11708 Vector 28 Occ=0.000000D+00 E= 2.616545D-01 11709 MO Center= -9.3D-10, -9.3D-10, -1.3D-13, r^2= 4.2D+00 11710 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11711 ----- ------------ --------------- ----- ------------ --------------- 11712 6 5.020824 1 Xe s 5 1.729497 1 Xe s 11713 34 -1.268783 1 Xe dxx 37 -1.268783 1 Xe dyy 11714 39 -1.268783 1 Xe dzz 4 0.786134 1 Xe s 11715 28 0.692865 1 Xe dxx 31 0.692865 1 Xe dyy 11716 33 0.692865 1 Xe dzz 3 -0.396793 1 Xe s 11717 11718 Vector 29 Occ=0.000000D+00 E= 3.031398D-01 11719 MO Center= -2.4D-13, -2.4D-13, 1.3D-13, r^2= 5.0D+00 11720 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11721 ----- ------------ --------------- ----- ------------ --------------- 11722 21 -1.334304 1 Xe pz 18 1.234843 1 Xe pz 11723 15 0.503486 1 Xe pz 12 0.216252 1 Xe pz 11724 11725 Vector 30 Occ=0.000000D+00 E= 3.031398D-01 11726 MO Center= -3.0D-13, -1.9D-13, -1.1D-15, r^2= 5.0D+00 11727 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11728 ----- ------------ --------------- ----- ------------ --------------- 11729 19 -0.943447 1 Xe px 20 0.943543 1 Xe py 11730 16 0.873122 1 Xe px 17 -0.873210 1 Xe py 11731 13 0.356000 1 Xe px 14 -0.356037 1 Xe py 11732 10 0.152905 1 Xe px 11 -0.152921 1 Xe py 11733 11734 Vector 31 Occ=0.000000D+00 E= 3.031398D-01 11735 MO Center= 9.2D-10, 9.2D-10, -1.5D-14, r^2= 5.0D+00 11736 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11737 ----- ------------ --------------- ----- ------------ --------------- 11738 19 -0.943543 1 Xe px 20 -0.943447 1 Xe py 11739 16 0.873210 1 Xe px 17 0.873122 1 Xe py 11740 13 0.356037 1 Xe px 14 0.356000 1 Xe py 11741 10 0.152921 1 Xe px 11 0.152905 1 Xe py 11742 11743 Vector 32 Occ=0.000000D+00 E= 4.414470D-01 11744 MO Center= -2.0D-17, 2.6D-17, 9.8D-16, r^2= 1.9D+00 11745 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11746 ----- ------------ --------------- ----- ------------ --------------- 11747 36 1.287194 1 Xe dxz 38 -1.283490 1 Xe dyz 11748 30 0.439937 1 Xe dxz 32 -0.438671 1 Xe dyz 11749 24 -0.156134 1 Xe dxz 26 0.155685 1 Xe dyz 11750 11751 Vector 33 Occ=0.000000D+00 E= 4.414470D-01 11752 MO Center= 2.7D-14, 2.1D-15, -2.0D-16, r^2= 1.9D+00 11753 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11754 ----- ------------ --------------- ----- ------------ --------------- 11755 39 0.980224 1 Xe dzz 35 0.649220 1 Xe dxy 11756 34 -0.489871 1 Xe dxx 37 -0.490353 1 Xe dyy 11757 33 0.335021 1 Xe dzz 29 0.221890 1 Xe dxy 11758 28 -0.167428 1 Xe dxx 31 -0.167593 1 Xe dyy 11759 11760 Vector 34 Occ=0.000000D+00 E= 4.414470D-01 11761 MO Center= 2.2D-13, 2.2D-13, 1.6D-14, r^2= 1.9D+00 11762 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11763 ----- ------------ --------------- ----- ------------ --------------- 11764 36 1.283479 1 Xe dxz 38 1.287131 1 Xe dyz 11765 30 0.438667 1 Xe dxz 32 0.439915 1 Xe dyz 11766 24 -0.155684 1 Xe dxz 26 -0.156127 1 Xe dyz 11767 11768 Vector 35 Occ=0.000000D+00 E= 4.414470D-01 11769 MO Center= 2.9D-13, 3.0D-13, -5.9D-18, r^2= 1.9D+00 11770 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11771 ----- ------------ --------------- ----- ------------ --------------- 11772 35 1.697856 1 Xe dxy 29 0.580293 1 Xe dxy 11773 39 -0.374844 1 Xe dzz 23 -0.205947 1 Xe dxy 11774 34 0.187252 1 Xe dxx 37 0.187592 1 Xe dyy 11775 11776 Vector 36 Occ=0.000000D+00 E= 4.414470D-01 11777 MO Center= 2.3D-13, 2.2D-13, -2.7D-17, r^2= 1.9D+00 11778 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11779 ----- ------------ --------------- ----- ------------ --------------- 11780 34 0.909043 1 Xe dxx 37 -0.908713 1 Xe dyy 11781 28 0.310693 1 Xe dxx 31 -0.310580 1 Xe dyy 11782 11783 Vector 37 Occ=0.000000D+00 E= 1.292178D+00 11784 MO Center= 1.8D-11, 1.8D-11, -3.2D-16, r^2= 2.8D+00 11785 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11786 ----- ------------ --------------- ----- ------------ --------------- 11787 6 5.787537 1 Xe s 34 -2.751117 1 Xe dxx 11788 37 -2.751117 1 Xe dyy 39 -2.751117 1 Xe dzz 11789 28 1.571288 1 Xe dxx 31 1.571288 1 Xe dyy 11790 33 1.571288 1 Xe dzz 5 -1.427209 1 Xe s 11791 4 1.379803 1 Xe s 2 -0.151729 1 Xe s 11792 11793 11794 Task times cpu: 1.8s wall: 1.8s 11795 11796 11797 NWChem Input Module 11798 ------------------- 11799 11800 11801 11802 NWChem DFT Module 11803 ----------------- 11804 11805 11806 11807 11808 Summary of "ao basis" -> "ao basis" (cartesian) 11809 ------------------------------------------------------------------------------ 11810 Tag Description Shells Functions and Types 11811 ---------------- ------------------------------ ------ --------------------- 11812 Xe user specified 14 39 6s5p3d 11813 11814 11815 int_init: cando_txs set to always be F 11816 Caching 1-el integrals 11817 11818 General Information 11819 ------------------- 11820 SCF calculation type: DFT 11821 Wavefunction type: closed shell. 11822 No. of atoms : 1 11823 No. of electrons : 54 11824 Alpha electrons : 27 11825 Beta electrons : 27 11826 Charge : 0 11827 Spin multiplicity: 1 11828 Use of symmetry is: off; symmetry adaption is: off 11829 Maximum number of iterations: 30 11830 This is a Direct SCF calculation. 11831 AO basis - number of functions: 39 11832 number of shells: 14 11833 Convergence on energy requested: 1.00D-06 11834 Convergence on density requested: 1.00D-05 11835 Convergence on gradient requested: 5.00D-04 11836 11837 XC Information 11838 -------------- 11839 Slater Exchange Functional 1.000 local 11840 VWN V Correlation Functional 1.000 local 11841 11842 Range-Separation Parameters 11843 --------------------------- 11844 Alpha : 0.00 11845 Beta : 1.00 11846 Gamma : 0.30 11847 Short-Range HF : F 11848 11849 Grid Information 11850 ---------------- 11851 Grid used for XC integration: medium 11852 Radial quadrature: Mura-Knowles 11853 Angular quadrature: Lebedev. 11854 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 11855 --- ---------- --------- --------- --------- 11856 Xe 1.40 123 6.0 590 11857 Grid pruning is: on 11858 Number of quadrature shells: 123 11859 Spatial weights used: Erf1 11860 11861 Convergence Information 11862 ----------------------- 11863 Convergence aids based upon iterative change in 11864 total energy or number of iterations. 11865 Levelshifting, if invoked, occurs when the 11866 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 11867 DIIS, if invoked, will attempt to extrapolate 11868 using up to (NFOCK): 10 stored Fock matrices. 11869 11870 Damping( 0%) Levelshifting(0.5) DIIS 11871 --------------- ------------------- --------------- 11872 dE on: start ASAP start 11873 dE off: 2 iters 30 iters 30 iters 11874 11875 11876 Screening Tolerance Information 11877 ------------------------------- 11878 Density screening/tol_rho: 1.00D-10 11879 AO Gaussian exp screening on grid/accAOfunc: 14 11880 CD Gaussian exp screening on grid/accCDfunc: 20 11881 XC Gaussian exp screening on grid/accXCfunc: 20 11882 Schwarz screening/accCoul: 1.00D-08 11883 11884 ================================== 11885 === Current Density Functional === 11886 ================================== 11887 11888 1.00000000 Hartree-Fock Exchange 11889 1.00000000 WPBE Exchange (E Weintraub, TM Henderson, GE Scuseria, J.Chem.Theory.Comput. 5, 754 (2009) doi:10.1021/ct800530u) 11890 11891 Range-Separation Parameters 11892 --------------------------- 11893 Alpha : 0.00 11894 Beta : 1.00 11895 Gamma : 0.30 11896 Short-Range HF : F 11897 11898 Superposition of Atomic Density Guess 11899 ------------------------------------- 11900 11901 Sum of atomic energies: -7231.25406038 11902 11903 Non-variational initial energy 11904 ------------------------------ 11905 11906 Total energy = -7231.254059 11907 1-e energy = -9930.471514 11908 2-e energy = 2699.217456 11909 HOMO = -0.458186 11910 LUMO = 0.296206 11911 11912 Time after variat. SCF: 61.7 11913 Time prior to 1st pass: 61.7 11914 11915 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 11916 Record size in doubles = 12289 No. of grid_pts per rec = 3070 11917 Max. records in memory = 8 Max. recs in file = 253312716 11918 11919 11920 Memory utilization after 1st SCF pass: 11921 Heap Space remaining (MW): 13.01 13008256 11922 Stack Space remaining (MW): 13.11 13106904 11923 11924 convergence iter energy DeltaE RMS-Dens Diis-err time 11925 ---------------- ----- ----------------- --------- --------- --------- ------ 11926 d= 0,ls=0.0,diis 1 -7230.5376106317 -7.23D+03 1.21D-02 3.86D+00 62.0 11927 d= 0,ls=0.0,diis 2 -7230.5430784305 -5.47D-03 1.35D-03 1.41D-03 62.3 11928 d= 0,ls=0.0,diis 3 -7230.5430919609 -1.35D-05 1.52D-04 6.05D-06 62.6 11929 d= 0,ls=0.0,diis 4 -7230.5430925236 -5.63D-07 3.43D-05 5.18D-07 62.8 11930 d= 0,ls=0.0,diis 5 -7230.5430925704 -4.68D-08 3.73D-06 3.12D-09 63.1 11931 11932 11933 Total DFT energy = -7230.543092570433 11934 One electron energy = -9930.075469754611 11935 Coulomb energy = 2877.624244950349 11936 Exchange-Corr. energy = -178.091867766173 11937 Nuclear repulsion energy = 0.000000000000 11938 11939 Numeric. integr. density = 54.000000037379 11940 11941 Total iterative time = 1.4s 11942 11943 11944 11945 DFT Final Molecular Orbital Analysis 11946 ------------------------------------ 11947 11948 Vector 17 Occ=2.000000D+00 E=-5.212504D+00 11949 MO Center= -9.6D-16, 6.0D-16, 1.2D-15, r^2= 1.9D-01 11950 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11951 ----- ------------ --------------- ----- ------------ --------------- 11952 14 1.187855 1 Xe py 11 0.731854 1 Xe py 11953 8 -0.214778 1 Xe py 11954 11955 Vector 18 Occ=2.000000D+00 E=-5.212504D+00 11956 MO Center= 2.9D-15, -1.9D-16, -2.7D-15, r^2= 1.9D-01 11957 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11958 ----- ------------ --------------- ----- ------------ --------------- 11959 15 -0.842568 1 Xe pz 13 0.837633 1 Xe px 11960 12 -0.519118 1 Xe pz 10 0.516077 1 Xe px 11961 9 0.152346 1 Xe pz 7 -0.151454 1 Xe px 11962 11963 Vector 19 Occ=2.000000D+00 E=-2.411649D+00 11964 MO Center= 4.6D-16, -6.4D-16, 4.2D-16, r^2= 2.5D-01 11965 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11966 ----- ------------ --------------- ----- ------------ --------------- 11967 31 1.075910 1 Xe dyy 28 -0.537697 1 Xe dxx 11968 33 -0.538214 1 Xe dzz 25 -0.431577 1 Xe dyy 11969 22 0.215685 1 Xe dxx 27 0.215892 1 Xe dzz 11970 11971 Vector 20 Occ=2.000000D+00 E=-2.411649D+00 11972 MO Center= 2.7D-16, 1.8D-19, -2.4D-16, r^2= 2.5D-01 11973 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11974 ----- ------------ --------------- ----- ------------ --------------- 11975 28 0.932860 1 Xe dxx 33 -0.932562 1 Xe dzz 11976 22 -0.374195 1 Xe dxx 27 0.374076 1 Xe dzz 11977 11978 Vector 21 Occ=2.000000D+00 E=-2.411649D+00 11979 MO Center= 1.4D-16, 2.1D-16, 1.4D-16, r^2= 2.5D-01 11980 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11981 ----- ------------ --------------- ----- ------------ --------------- 11982 29 1.321371 1 Xe dxy 32 1.316730 1 Xe dyz 11983 23 -0.530038 1 Xe dxy 26 -0.528176 1 Xe dyz 11984 11985 Vector 22 Occ=2.000000D+00 E=-2.411649D+00 11986 MO Center= 2.0D-18, 8.7D-18, -2.7D-16, r^2= 2.5D-01 11987 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11988 ----- ------------ --------------- ----- ------------ --------------- 11989 30 1.863261 1 Xe dxz 24 -0.747404 1 Xe dxz 11990 11991 Vector 23 Occ=2.000000D+00 E=-2.411649D+00 11992 MO Center= 3.6D-16, -8.2D-17, -3.6D-16, r^2= 2.5D-01 11993 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11994 ----- ------------ --------------- ----- ------------ --------------- 11995 29 1.316539 1 Xe dxy 32 -1.321180 1 Xe dyz 11996 23 -0.528099 1 Xe dxy 26 0.529961 1 Xe dyz 11997 11998 Vector 24 Occ=2.000000D+00 E=-7.947217D-01 11999 MO Center= -3.5D-14, -7.2D-16, 3.6D-14, r^2= 1.2D+00 12000 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12001 ----- ------------ --------------- ----- ------------ --------------- 12002 5 0.662208 1 Xe s 4 0.607424 1 Xe s 12003 6 -0.523557 1 Xe s 3 -0.279760 1 Xe s 12004 12005 Vector 25 Occ=2.000000D+00 E=-3.968881D-01 12006 MO Center= 1.8D-13, -6.1D-18, -1.8D-13, r^2= 1.8D+00 12007 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12008 ----- ------------ --------------- ----- ------------ --------------- 12009 16 0.660653 1 Xe px 18 -0.659892 1 Xe pz 12010 13 0.395124 1 Xe px 15 -0.394669 1 Xe pz 12011 10 0.178871 1 Xe px 12 -0.178665 1 Xe pz 12012 19 0.174226 1 Xe px 21 -0.174026 1 Xe pz 12013 12014 Vector 26 Occ=2.000000D+00 E=-3.968881D-01 12015 MO Center= -1.0D-14, -5.7D-15, 1.0D-14, r^2= 1.8D+00 12016 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12017 ----- ------------ --------------- ----- ------------ --------------- 12018 17 0.933705 1 Xe py 14 0.558431 1 Xe py 12019 11 0.252799 1 Xe py 20 0.246235 1 Xe py 12020 12021 Vector 27 Occ=2.000000D+00 E=-3.968881D-01 12022 MO Center= -3.7D-15, 4.9D-16, 6.7D-15, r^2= 1.8D+00 12023 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12024 ----- ------------ --------------- ----- ------------ --------------- 12025 16 0.659848 1 Xe px 18 0.660611 1 Xe pz 12026 13 0.394642 1 Xe px 15 0.395099 1 Xe pz 12027 10 0.178653 1 Xe px 12 0.178859 1 Xe pz 12028 19 0.174014 1 Xe px 21 0.174215 1 Xe pz 12029 12030 Vector 28 Occ=0.000000D+00 E= 2.756202D-01 12031 MO Center= 1.8D-11, 1.6D-13, -1.9D-11, r^2= 4.2D+00 12032 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12033 ----- ------------ --------------- ----- ------------ --------------- 12034 6 5.037584 1 Xe s 5 1.719954 1 Xe s 12035 34 -1.277204 1 Xe dxx 37 -1.277204 1 Xe dyy 12036 39 -1.277204 1 Xe dzz 4 0.802152 1 Xe s 12037 28 0.704373 1 Xe dxx 31 0.704373 1 Xe dyy 12038 33 0.704373 1 Xe dzz 3 -0.393922 1 Xe s 12039 12040 Vector 29 Occ=0.000000D+00 E= 3.085852D-01 12041 MO Center= -1.8D-11, 5.2D-16, 1.8D-11, r^2= 5.0D+00 12042 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12043 ----- ------------ --------------- ----- ------------ --------------- 12044 19 -0.945933 1 Xe px 21 0.945638 1 Xe pz 12045 16 0.864970 1 Xe px 18 -0.864700 1 Xe pz 12046 13 0.350286 1 Xe px 15 -0.350177 1 Xe pz 12047 10 0.150307 1 Xe px 12 -0.150260 1 Xe pz 12048 12049 Vector 30 Occ=0.000000D+00 E= 3.085852D-01 12050 MO Center= 3.0D-13, -1.6D-13, -3.0D-13, r^2= 5.0D+00 12051 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12052 ----- ------------ --------------- ----- ------------ --------------- 12053 20 -1.337537 1 Xe py 17 1.223056 1 Xe py 12054 14 0.495300 1 Xe py 11 0.212532 1 Xe py 12055 12056 Vector 31 Occ=0.000000D+00 E= 3.085852D-01 12057 MO Center= 8.2D-13, -1.7D-15, 2.2D-13, r^2= 5.0D+00 12058 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12059 ----- ------------ --------------- ----- ------------ --------------- 12060 19 -0.945634 1 Xe px 21 -0.945929 1 Xe pz 12061 16 0.864697 1 Xe px 18 0.864966 1 Xe pz 12062 13 0.350175 1 Xe px 15 0.350284 1 Xe pz 12063 10 0.150259 1 Xe px 12 0.150306 1 Xe pz 12064 12065 Vector 32 Occ=0.000000D+00 E= 4.279346D-01 12066 MO Center= -9.8D-14, 7.2D-15, 9.3D-14, r^2= 1.9D+00 12067 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12068 ----- ------------ --------------- ----- ------------ --------------- 12069 37 1.049460 1 Xe dyy 34 -0.524532 1 Xe dxx 12070 39 -0.524929 1 Xe dzz 31 0.360095 1 Xe dyy 12071 28 -0.179979 1 Xe dxx 33 -0.180115 1 Xe dzz 12072 12073 Vector 33 Occ=0.000000D+00 E= 4.279346D-01 12074 MO Center= -2.9D-13, 2.5D-18, 2.9D-13, r^2= 1.9D+00 12075 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12076 ----- ------------ --------------- ----- ------------ --------------- 12077 34 0.908974 1 Xe dxx 39 -0.908745 1 Xe dzz 12078 28 0.311891 1 Xe dxx 33 -0.311812 1 Xe dzz 12079 12080 Vector 34 Occ=0.000000D+00 E= 4.279346D-01 12081 MO Center= -1.2D-15, -1.3D-15, -1.2D-15, r^2= 1.9D+00 12082 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12083 ----- ------------ --------------- ----- ------------ --------------- 12084 35 1.286688 1 Xe dxy 38 1.283954 1 Xe dyz 12085 29 0.441493 1 Xe dxy 32 0.440555 1 Xe dyz 12086 23 -0.157612 1 Xe dxy 26 -0.157277 1 Xe dyz 12087 12088 Vector 35 Occ=0.000000D+00 E= 4.279346D-01 12089 MO Center= -2.9D-13, 1.3D-14, 2.9D-13, r^2= 1.9D+00 12090 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12091 ----- ------------ --------------- ----- ------------ --------------- 12092 36 1.816830 1 Xe dxz 30 0.623397 1 Xe dxz 12093 24 -0.222551 1 Xe dxz 12094 12095 Vector 36 Occ=0.000000D+00 E= 4.279346D-01 12096 MO Center= -2.9D-13, -1.3D-14, 2.9D-13, r^2= 1.9D+00 12097 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12098 ----- ------------ --------------- ----- ------------ --------------- 12099 35 1.283331 1 Xe dxy 38 -1.286055 1 Xe dyz 12100 29 0.440341 1 Xe dxy 32 -0.441276 1 Xe dyz 12101 23 -0.157201 1 Xe dxy 26 0.157534 1 Xe dyz 12102 12103 Vector 37 Occ=0.000000D+00 E= 1.282179D+00 12104 MO Center= -1.2D-13, -8.7D-16, 1.3D-13, r^2= 2.7D+00 12105 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12106 ----- ------------ --------------- ----- ------------ --------------- 12107 6 5.759394 1 Xe s 34 -2.735491 1 Xe dxx 12108 37 -2.735491 1 Xe dyy 39 -2.735491 1 Xe dzz 12109 28 1.525292 1 Xe dxx 31 1.525292 1 Xe dyy 12110 33 1.525292 1 Xe dzz 5 -1.401776 1 Xe s 12111 4 1.296081 1 Xe s 2 -0.153288 1 Xe s 12112 12113 12114 Task times cpu: 1.6s wall: 1.6s 12115 12116 12117 NWChem Input Module 12118 ------------------- 12119 12120 12121 12122 NWChem DFT Module 12123 ----------------- 12124 12125 12126 12127 12128 Summary of "ao basis" -> "ao basis" (cartesian) 12129 ------------------------------------------------------------------------------ 12130 Tag Description Shells Functions and Types 12131 ---------------- ------------------------------ ------ --------------------- 12132 Xe user specified 14 39 6s5p3d 12133 12134 12135 Caching 1-el integrals 12136 12137 General Information 12138 ------------------- 12139 SCF calculation type: DFT 12140 Wavefunction type: closed shell. 12141 No. of atoms : 1 12142 No. of electrons : 54 12143 Alpha electrons : 27 12144 Beta electrons : 27 12145 Charge : 0 12146 Spin multiplicity: 1 12147 Use of symmetry is: off; symmetry adaption is: off 12148 Maximum number of iterations: 30 12149 AO basis - number of functions: 39 12150 number of shells: 14 12151 Convergence on energy requested: 1.00D-06 12152 Convergence on density requested: 1.00D-05 12153 Convergence on gradient requested: 5.00D-04 12154 12155 XC Information 12156 -------------- 12157 Slater Exchange Functional 1.000 local 12158 VWN V Correlation Functional 1.000 local 12159 12160 Grid Information 12161 ---------------- 12162 Grid used for XC integration: medium 12163 Radial quadrature: Mura-Knowles 12164 Angular quadrature: Lebedev. 12165 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 12166 --- ---------- --------- --------- --------- 12167 Xe 1.40 123 6.0 590 12168 Grid pruning is: on 12169 Number of quadrature shells: 123 12170 Spatial weights used: Erf1 12171 12172 Convergence Information 12173 ----------------------- 12174 Convergence aids based upon iterative change in 12175 total energy or number of iterations. 12176 Levelshifting, if invoked, occurs when the 12177 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 12178 DIIS, if invoked, will attempt to extrapolate 12179 using up to (NFOCK): 10 stored Fock matrices. 12180 12181 Damping( 0%) Levelshifting(0.5) DIIS 12182 --------------- ------------------- --------------- 12183 dE on: start ASAP start 12184 dE off: 2 iters 30 iters 30 iters 12185 12186 12187 Screening Tolerance Information 12188 ------------------------------- 12189 Density screening/tol_rho: 1.00D-10 12190 AO Gaussian exp screening on grid/accAOfunc: 14 12191 CD Gaussian exp screening on grid/accCDfunc: 20 12192 XC Gaussian exp screening on grid/accXCfunc: 20 12193 Schwarz screening/accCoul: 1.00D-08 12194 12195 ================================== 12196 === Current Density Functional === 12197 ================================== 12198 12199 1.00000000 VS98 Exchange (T van Voorhis, GE Scuseria, J.Chem.Phys. 109, 400 (1998) doi:10.1063/1.3005348) 12200 12201 Superposition of Atomic Density Guess 12202 ------------------------------------- 12203 12204 Sum of atomic energies: -7231.25406038 12205 12206 Non-variational initial energy 12207 ------------------------------ 12208 12209 Total energy = -7231.254059 12210 1-e energy = -9930.471514 12211 2-e energy = 2699.217456 12212 HOMO = -0.458186 12213 LUMO = 0.296206 12214 12215 Time after variat. SCF: 63.5 12216 Time prior to 1st pass: 63.5 12217 12218 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 12219 Record size in doubles = 12289 No. of grid_pts per rec = 3070 12220 Max. records in memory = 8 Max. recs in file = 253312716 12221 12222 12223 Memory utilization after 1st SCF pass: 12224 Heap Space remaining (MW): 13.00 13002926 12225 Stack Space remaining (MW): 13.11 13106904 12226 12227 convergence iter energy DeltaE RMS-Dens Diis-err time 12228 ---------------- ----- ----------------- --------- --------- --------- ------ 12229 d= 0,ls=0.0,diis 1 -7233.9328880607 -7.23D+03 2.24D-02 9.39D+00 63.9 12230 d= 0,ls=0.0,diis 2 -7233.9432999822 -1.04D-02 5.27D-03 4.09D-03 64.2 12231 d= 0,ls=0.0,diis 3 -7233.9435696789 -2.70D-04 2.21D-03 1.64D-03 64.5 12232 d= 0,ls=0.0,diis 4 -7233.9438088445 -2.39D-04 4.02D-05 4.65D-07 64.8 12233 d= 0,ls=0.0,diis 5 -7233.9438088681 -2.36D-08 6.74D-06 1.14D-08 65.2 12234 12235 12236 Total DFT energy = -7233.943808868093 12237 One electron energy = -9931.698357009667 12238 Coulomb energy = 2879.285989411715 12239 Exchange-Corr. energy = -181.531441270140 12240 Nuclear repulsion energy = 0.000000000000 12241 12242 Numeric. integr. density = 54.000000033887 12243 12244 Total iterative time = 1.6s 12245 12246 12247 12248 DFT Final Molecular Orbital Analysis 12249 ------------------------------------ 12250 12251 Vector 17 Occ=2.000000D+00 E=-5.133543D+00 12252 MO Center= -5.0D-17, -4.1D-16, 5.1D-16, r^2= 1.9D-01 12253 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12254 ----- ------------ --------------- ----- ------------ --------------- 12255 14 0.966068 1 Xe py 15 -0.656429 1 Xe pz 12256 11 0.595942 1 Xe py 12 -0.404934 1 Xe pz 12257 13 -0.213157 1 Xe px 8 -0.175057 1 Xe py 12258 12259 Vector 18 Occ=2.000000D+00 E=-5.133543D+00 12260 MO Center= 1.9D-16, -3.3D-16, 3.6D-16, r^2= 1.9D-01 12261 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12262 ----- ------------ --------------- ----- ------------ --------------- 12263 15 0.987965 1 Xe pz 14 0.626833 1 Xe py 12264 12 0.609449 1 Xe pz 11 0.386677 1 Xe py 12265 13 -0.201565 1 Xe px 9 -0.179024 1 Xe pz 12266 12267 Vector 19 Occ=2.000000D+00 E=-2.311832D+00 12268 MO Center= 1.1D-16, -6.5D-17, -2.2D-16, r^2= 2.5D-01 12269 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12270 ----- ------------ --------------- ----- ------------ --------------- 12271 33 1.028097 1 Xe dzz 28 -0.780115 1 Xe dxx 12272 27 -0.412039 1 Xe dzz 22 0.312654 1 Xe dxx 12273 31 -0.247982 1 Xe dyy 12274 12275 Vector 20 Occ=2.000000D+00 E=-2.311832D+00 12276 MO Center= 1.5D-16, -1.2D-16, 1.6D-17, r^2= 2.5D-01 12277 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12278 ----- ------------ --------------- ----- ------------ --------------- 12279 31 1.044367 1 Xe dyy 28 -0.741370 1 Xe dxx 12280 25 -0.418560 1 Xe dyy 33 -0.302997 1 Xe dzz 12281 22 0.297125 1 Xe dxx 12282 12283 Vector 21 Occ=2.000000D+00 E=-2.311832D+00 12284 MO Center= 1.8D-16, 9.5D-16, 4.2D-16, r^2= 2.5D-01 12285 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12286 ----- ------------ --------------- ----- ------------ --------------- 12287 32 1.758951 1 Xe dyz 26 -0.704950 1 Xe dyz 12288 29 0.590179 1 Xe dxy 23 -0.236531 1 Xe dxy 12289 12290 Vector 22 Occ=2.000000D+00 E=-2.311832D+00 12291 MO Center= -6.7D-17, -2.2D-16, 7.6D-18, r^2= 2.5D-01 12292 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12293 ----- ------------ --------------- ----- ------------ --------------- 12294 29 1.768141 1 Xe dxy 23 -0.708634 1 Xe dxy 12295 32 -0.591173 1 Xe dyz 26 0.236929 1 Xe dyz 12296 12297 Vector 23 Occ=2.000000D+00 E=-2.311832D+00 12298 MO Center= -1.6D-16, 2.3D-18, -1.9D-16, r^2= 2.5D-01 12299 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12300 ----- ------------ --------------- ----- ------------ --------------- 12301 30 1.864182 1 Xe dxz 24 -0.747125 1 Xe dxz 12302 12303 Vector 24 Occ=2.000000D+00 E=-6.537785D-01 12304 MO Center= -1.8D-16, -2.5D-15, 8.1D-16, r^2= 1.2D+00 12305 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12306 ----- ------------ --------------- ----- ------------ --------------- 12307 4 0.703957 1 Xe s 5 0.666849 1 Xe s 12308 6 -0.428117 1 Xe s 3 -0.289555 1 Xe s 12309 12310 Vector 25 Occ=2.000000D+00 E=-2.794619D-01 12311 MO Center= 9.3D-15, 1.9D-14, -2.4D-15, r^2= 1.7D+00 12312 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12313 ----- ------------ --------------- ----- ------------ --------------- 12314 17 0.732785 1 Xe py 18 0.446842 1 Xe pz 12315 14 0.437541 1 Xe py 16 0.394204 1 Xe px 12316 15 0.266806 1 Xe pz 13 0.235376 1 Xe px 12317 11 0.198273 1 Xe py 20 0.181931 1 Xe py 12318 12319 Vector 26 Occ=2.000000D+00 E=-2.794619D-01 12320 MO Center= 2.2D-15, 1.4D-15, 6.6D-15, r^2= 1.7D+00 12321 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12322 ----- ------------ --------------- ----- ------------ --------------- 12323 16 0.672954 1 Xe px 18 -0.661412 1 Xe pz 12324 13 0.401816 1 Xe px 15 -0.394924 1 Xe pz 12325 10 0.182085 1 Xe px 12 -0.178962 1 Xe pz 12326 19 0.167076 1 Xe px 21 -0.164211 1 Xe pz 12327 12328 Vector 27 Occ=2.000000D+00 E=-2.794619D-01 12329 MO Center= -2.0D-15, -2.2D-15, -5.4D-16, r^2= 1.7D+00 12330 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12331 ----- ------------ --------------- ----- ------------ --------------- 12332 17 0.594440 1 Xe py 16 -0.532706 1 Xe px 12333 18 -0.504881 1 Xe pz 14 0.354936 1 Xe py 12334 13 -0.318075 1 Xe px 15 -0.301461 1 Xe pz 12335 11 0.160841 1 Xe py 12336 12337 Vector 28 Occ=0.000000D+00 E= 2.126273D-01 12338 MO Center= 9.6D-14, 2.6D-13, 1.2D-13, r^2= 4.1D+00 12339 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12340 ----- ------------ --------------- ----- ------------ --------------- 12341 6 4.788407 1 Xe s 5 1.753788 1 Xe s 12342 34 -1.157241 1 Xe dxx 37 -1.157241 1 Xe dyy 12343 39 -1.157241 1 Xe dzz 4 0.769191 1 Xe s 12344 28 0.654795 1 Xe dxx 31 0.654795 1 Xe dyy 12345 33 0.654795 1 Xe dzz 3 -0.392830 1 Xe s 12346 12347 Vector 29 Occ=0.000000D+00 E= 2.467323D-01 12348 MO Center= -3.5D-14, 1.1D-14, -6.4D-14, r^2= 5.0D+00 12349 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12350 ----- ------------ --------------- ----- ------------ --------------- 12351 21 1.150706 1 Xe pz 18 -1.043469 1 Xe pz 12352 19 0.608220 1 Xe px 16 -0.551539 1 Xe px 12353 15 -0.421698 1 Xe pz 20 -0.317206 1 Xe py 12354 17 0.287645 1 Xe py 13 -0.222894 1 Xe px 12355 12 -0.181057 1 Xe pz 12356 12357 Vector 30 Occ=0.000000D+00 E= 2.467323D-01 12358 MO Center= -8.9D-14, -2.4D-13, -1.2D-14, r^2= 5.0D+00 12359 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12360 ----- ------------ --------------- ----- ------------ --------------- 12361 20 1.241257 1 Xe py 17 -1.125581 1 Xe py 12362 19 0.497694 1 Xe px 14 -0.454882 1 Xe py 12363 16 -0.451313 1 Xe px 11 -0.195305 1 Xe py 12364 13 -0.182390 1 Xe px 12365 12366 Vector 31 Occ=0.000000D+00 E= 2.467323D-01 12367 MO Center= 4.0D-14, -1.7D-14, -2.5D-14, r^2= 5.0D+00 12368 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12369 ----- ------------ --------------- ----- ------------ --------------- 12370 19 1.084917 1 Xe px 16 -0.983811 1 Xe px 12371 21 -0.681391 1 Xe pz 18 0.617891 1 Xe pz 12372 13 -0.397589 1 Xe px 20 -0.391583 1 Xe py 12373 17 0.355091 1 Xe py 15 0.249709 1 Xe pz 12374 10 -0.170705 1 Xe px 12375 12376 Vector 32 Occ=0.000000D+00 E= 3.199041D-01 12377 MO Center= -9.0D-15, -2.9D-14, -1.4D-14, r^2= 1.9D+00 12378 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12379 ----- ------------ --------------- ----- ------------ --------------- 12380 39 0.956650 1 Xe dzz 37 -0.812763 1 Xe dyy 12381 33 0.327383 1 Xe dzz 35 -0.285304 1 Xe dxy 12382 31 -0.278142 1 Xe dyy 38 -0.168408 1 Xe dyz 12383 12384 Vector 33 Occ=0.000000D+00 E= 3.199041D-01 12385 MO Center= 2.4D-15, -2.8D-16, 3.1D-15, r^2= 1.9D+00 12386 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12387 ----- ------------ --------------- ----- ------------ --------------- 12388 34 1.036236 1 Xe dxx 37 -0.650319 1 Xe dyy 12389 39 -0.385917 1 Xe dzz 28 0.354619 1 Xe dxx 12390 31 -0.222551 1 Xe dyy 12391 12392 Vector 34 Occ=0.000000D+00 E= 3.199041D-01 12393 MO Center= -4.2D-15, 4.2D-16, 4.4D-16, r^2= 1.9D+00 12394 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12395 ----- ------------ --------------- ----- ------------ --------------- 12396 36 1.432313 1 Xe dxz 38 -0.932970 1 Xe dyz 12397 35 -0.571508 1 Xe dxy 30 0.490163 1 Xe dxz 12398 32 -0.319279 1 Xe dyz 29 -0.195580 1 Xe dxy 12399 24 -0.174753 1 Xe dxz 12400 12401 Vector 35 Occ=0.000000D+00 E= 3.199041D-01 12402 MO Center= -1.3D-14, -6.1D-15, -1.4D-15, r^2= 1.9D+00 12403 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12404 ----- ------------ --------------- ----- ------------ --------------- 12405 35 1.659151 1 Xe dxy 36 0.699276 1 Xe dxz 12406 29 0.567791 1 Xe dxy 30 0.239305 1 Xe dxz 12407 23 -0.202429 1 Xe dxy 12408 12409 Vector 36 Occ=0.000000D+00 E= 3.199041D-01 12410 MO Center= 2.7D-15, 4.1D-15, -6.0D-15, r^2= 1.9D+00 12411 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12412 ----- ------------ --------------- ----- ------------ --------------- 12413 38 1.550796 1 Xe dyz 36 0.867061 1 Xe dxz 12414 32 0.530710 1 Xe dyz 35 -0.375865 1 Xe dxy 12415 30 0.296724 1 Xe dxz 26 -0.189209 1 Xe dyz 12416 12417 Vector 37 Occ=0.000000D+00 E= 1.225393D+00 12418 MO Center= -9.8D-16, -1.2D-15, -7.1D-16, r^2= 2.9D+00 12419 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12420 ----- ------------ --------------- ----- ------------ --------------- 12421 6 5.919357 1 Xe s 34 -2.750147 1 Xe dxx 12422 37 -2.750147 1 Xe dyy 39 -2.750147 1 Xe dzz 12423 28 1.416180 1 Xe dxx 31 1.416180 1 Xe dyy 12424 33 1.416180 1 Xe dzz 5 -1.217816 1 Xe s 12425 4 1.077413 1 Xe s 2 -0.157657 1 Xe s 12426 12427 12428 Task times cpu: 2.0s wall: 2.0s 12429 12430 12431 NWChem Input Module 12432 ------------------- 12433 12434 12435 12436 NWChem DFT Module 12437 ----------------- 12438 12439 12440 12441 12442 Summary of "ao basis" -> "ao basis" (cartesian) 12443 ------------------------------------------------------------------------------ 12444 Tag Description Shells Functions and Types 12445 ---------------- ------------------------------ ------ --------------------- 12446 Xe user specified 14 39 6s5p3d 12447 12448 12449 Caching 1-el integrals 12450 12451 General Information 12452 ------------------- 12453 SCF calculation type: DFT 12454 Wavefunction type: closed shell. 12455 No. of atoms : 1 12456 No. of electrons : 54 12457 Alpha electrons : 27 12458 Beta electrons : 27 12459 Charge : 0 12460 Spin multiplicity: 1 12461 Use of symmetry is: off; symmetry adaption is: off 12462 Maximum number of iterations: 30 12463 AO basis - number of functions: 39 12464 number of shells: 14 12465 Convergence on energy requested: 1.00D-06 12466 Convergence on density requested: 1.00D-05 12467 Convergence on gradient requested: 5.00D-04 12468 12469 XC Information 12470 -------------- 12471 Slater Exchange Functional 1.000 local 12472 VWN V Correlation Functional 1.000 local 12473 12474 Grid Information 12475 ---------------- 12476 Grid used for XC integration: medium 12477 Radial quadrature: Mura-Knowles 12478 Angular quadrature: Lebedev. 12479 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 12480 --- ---------- --------- --------- --------- 12481 Xe 1.40 123 6.0 590 12482 Grid pruning is: on 12483 Number of quadrature shells: 123 12484 Spatial weights used: Erf1 12485 12486 Convergence Information 12487 ----------------------- 12488 Convergence aids based upon iterative change in 12489 total energy or number of iterations. 12490 Levelshifting, if invoked, occurs when the 12491 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 12492 DIIS, if invoked, will attempt to extrapolate 12493 using up to (NFOCK): 10 stored Fock matrices. 12494 12495 Damping( 0%) Levelshifting(0.5) DIIS 12496 --------------- ------------------- --------------- 12497 dE on: start ASAP start 12498 dE off: 2 iters 30 iters 30 iters 12499 12500 12501 Screening Tolerance Information 12502 ------------------------------- 12503 Density screening/tol_rho: 1.00D-10 12504 AO Gaussian exp screening on grid/accAOfunc: 14 12505 CD Gaussian exp screening on grid/accCDfunc: 20 12506 XC Gaussian exp screening on grid/accXCfunc: 20 12507 Schwarz screening/accCoul: 1.00D-08 12508 12509 ================================== 12510 === Current Density Functional === 12511 ================================== 12512 12513 1.00000000 Hartree-Fock Exchange 12514 1.00000000 VWN1 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) 12515 12516 Superposition of Atomic Density Guess 12517 ------------------------------------- 12518 12519 Sum of atomic energies: -7231.25406038 12520 12521 Non-variational initial energy 12522 ------------------------------ 12523 12524 Total energy = -7231.254059 12525 1-e energy = -9930.471514 12526 2-e energy = 2699.217456 12527 HOMO = -0.458186 12528 LUMO = 0.296206 12529 12530 Time after variat. SCF: 65.6 12531 Time prior to 1st pass: 65.6 12532 12533 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 12534 Record size in doubles = 12289 No. of grid_pts per rec = 3070 12535 Max. records in memory = 8 Max. recs in file = 253312716 12536 12537 12538 Memory utilization after 1st SCF pass: 12539 Heap Space remaining (MW): 13.00 13002926 12540 Stack Space remaining (MW): 13.11 13106904 12541 12542 convergence iter energy DeltaE RMS-Dens Diis-err time 12543 ---------------- ----- ----------------- --------- --------- --------- ------ 12544 d= 0,ls=0.0,diis 1 -7236.4627224674 -7.24D+03 5.77D-03 1.01D-02 65.9 12545 d= 0,ls=0.0,diis 2 -7236.4638700226 -1.15D-03 8.72D-04 5.28D-04 66.3 12546 d= 0,ls=0.0,diis 3 -7236.4639063256 -3.63D-05 1.49D-04 2.80D-06 66.7 12547 d= 0,ls=0.0,diis 4 -7236.4639066945 -3.69D-07 1.10D-05 1.61D-08 67.1 12548 d= 0,ls=0.0,diis 5 -7236.4639066968 -2.34D-09 6.21D-07 1.10D-10 67.4 12549 12550 12551 Total DFT energy = -7236.463906696791 12552 One electron energy = -9932.496481942610 12553 Coulomb energy = 2880.160712586605 12554 Exchange-Corr. energy = -184.128137340786 12555 Nuclear repulsion energy = 0.000000000000 12556 12557 Numeric. integr. density = 54.000000032108 12558 12559 Total iterative time = 1.9s 12560 12561 12562 12563 DFT Final Molecular Orbital Analysis 12564 ------------------------------------ 12565 12566 Vector 17 Occ=2.000000D+00 E=-6.079209D+00 12567 MO Center= 1.5D-16, -1.5D-16, 6.6D-16, r^2= 1.9D-01 12568 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12569 ----- ------------ --------------- ----- ------------ --------------- 12570 13 0.927049 1 Xe px 15 0.675661 1 Xe pz 12571 10 0.567624 1 Xe px 12 0.413702 1 Xe pz 12572 14 -0.320451 1 Xe py 11 -0.196210 1 Xe py 12573 7 -0.166160 1 Xe px 12574 12575 Vector 18 Occ=2.000000D+00 E=-6.079209D+00 12576 MO Center= -5.7D-16, -2.5D-16, 2.5D-16, r^2= 1.9D-01 12577 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12578 ----- ------------ --------------- ----- ------------ --------------- 12579 15 -0.779183 1 Xe pz 13 0.743640 1 Xe px 12580 14 0.508429 1 Xe py 12 -0.477087 1 Xe pz 12581 10 0.455324 1 Xe px 11 0.311306 1 Xe py 12582 12583 Vector 19 Occ=2.000000D+00 E=-2.843629D+00 12584 MO Center= 7.0D-16, -1.6D-16, -8.1D-16, r^2= 2.5D-01 12585 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12586 ----- ------------ --------------- ----- ------------ --------------- 12587 29 1.115814 1 Xe dxy 30 -0.918288 1 Xe dxz 12588 31 -0.560966 1 Xe dyy 33 0.558069 1 Xe dzz 12589 23 -0.443697 1 Xe dxy 32 0.387326 1 Xe dyz 12590 24 0.365152 1 Xe dxz 25 0.223065 1 Xe dyy 12591 27 -0.221913 1 Xe dzz 26 -0.154018 1 Xe dyz 12592 12593 Vector 20 Occ=2.000000D+00 E=-2.843629D+00 12594 MO Center= 5.0D-16, 3.5D-17, 4.1D-16, r^2= 2.5D-01 12595 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12596 ----- ------------ --------------- ----- ------------ --------------- 12597 30 0.999746 1 Xe dxz 31 -0.847540 1 Xe dyy 12598 33 0.534819 1 Xe dzz 29 -0.495528 1 Xe dxy 12599 24 -0.397543 1 Xe dxz 25 0.337019 1 Xe dyy 12600 28 0.312721 1 Xe dxx 27 -0.212668 1 Xe dzz 12601 32 -0.203072 1 Xe dyz 23 0.197044 1 Xe dxy 12602 12603 Vector 21 Occ=2.000000D+00 E=-2.843629D+00 12604 MO Center= -5.6D-17, 3.0D-17, 2.7D-16, r^2= 2.5D-01 12605 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12606 ----- ------------ --------------- ----- ------------ --------------- 12607 29 1.123764 1 Xe dxy 30 0.780552 1 Xe dxz 12608 28 0.644395 1 Xe dxx 33 -0.604718 1 Xe dzz 12609 23 -0.446858 1 Xe dxy 24 -0.310382 1 Xe dxz 12610 22 -0.256240 1 Xe dxx 27 0.240463 1 Xe dzz 12611 32 0.231227 1 Xe dyz 12612 12613 Vector 22 Occ=2.000000D+00 E=-2.843629D+00 12614 MO Center= 2.5D-16, -2.9D-17, -1.2D-16, r^2= 2.5D-01 12615 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12616 ----- ------------ --------------- ----- ------------ --------------- 12617 30 0.957721 1 Xe dxz 28 -0.790283 1 Xe dxx 12618 29 0.791910 1 Xe dxy 33 0.440282 1 Xe dzz 12619 24 -0.380832 1 Xe dxz 31 0.350001 1 Xe dyy 12620 22 0.314251 1 Xe dxx 23 -0.314898 1 Xe dxy 12621 32 -0.253843 1 Xe dyz 27 -0.175076 1 Xe dzz 12622 12623 Vector 23 Occ=2.000000D+00 E=-2.843629D+00 12624 MO Center= -4.8D-17, -1.0D-16, 1.6D-18, r^2= 2.5D-01 12625 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12626 ----- ------------ --------------- ----- ------------ --------------- 12627 32 1.783653 1 Xe dyz 26 -0.709259 1 Xe dyz 12628 30 0.348344 1 Xe dxz 29 -0.331698 1 Xe dxy 12629 28 -0.161033 1 Xe dxx 12630 12631 Vector 24 Occ=2.000000D+00 E=-9.963876D-01 12632 MO Center= -1.7D-16, 4.5D-16, -1.9D-15, r^2= 1.2D+00 12633 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12634 ----- ------------ --------------- ----- ------------ --------------- 12635 5 0.696801 1 Xe s 4 0.522465 1 Xe s 12636 6 -0.473636 1 Xe s 3 -0.275084 1 Xe s 12637 12638 Vector 25 Occ=2.000000D+00 E=-5.048812D-01 12639 MO Center= -5.2D-16, 3.1D-16, 1.4D-15, r^2= 1.7D+00 12640 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12641 ----- ------------ --------------- ----- ------------ --------------- 12642 16 0.841051 1 Xe px 13 0.497045 1 Xe px 12643 18 -0.330323 1 Xe pz 17 0.293792 1 Xe py 12644 10 0.222964 1 Xe px 19 0.202005 1 Xe px 12645 15 -0.195214 1 Xe pz 14 0.173626 1 Xe py 12646 12647 Vector 26 Occ=2.000000D+00 E=-5.048812D-01 12648 MO Center= -8.4D-16, 1.2D-15, 6.8D-16, r^2= 1.7D+00 12649 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12650 ----- ------------ --------------- ----- ------------ --------------- 12651 17 0.800345 1 Xe py 14 0.472988 1 Xe py 12652 16 -0.403445 1 Xe px 18 -0.315394 1 Xe pz 12653 13 -0.238428 1 Xe px 11 0.212173 1 Xe py 12654 20 0.192229 1 Xe py 15 -0.186392 1 Xe pz 12655 12656 Vector 27 Occ=2.000000D+00 E=-5.048812D-01 12657 MO Center= 1.4D-15, 3.7D-15, -2.5D-15, r^2= 1.7D+00 12658 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12659 ----- ------------ --------------- ----- ------------ --------------- 12660 18 0.833191 1 Xe pz 15 0.492399 1 Xe pz 12661 17 0.419437 1 Xe py 14 0.247879 1 Xe py 12662 12 0.220880 1 Xe pz 21 0.200117 1 Xe pz 12663 16 0.180720 1 Xe px 12664 12665 Vector 28 Occ=0.000000D+00 E= 2.625561D-01 12666 MO Center= -1.1D-14, 4.3D-14, -1.7D-14, r^2= 4.3D+00 12667 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12668 ----- ------------ --------------- ----- ------------ --------------- 12669 6 5.155054 1 Xe s 5 1.709561 1 Xe s 12670 34 -1.329296 1 Xe dxx 37 -1.329296 1 Xe dyy 12671 39 -1.329296 1 Xe dzz 4 0.762148 1 Xe s 12672 28 0.704120 1 Xe dxx 31 0.704120 1 Xe dyy 12673 33 0.704120 1 Xe dzz 3 -0.386473 1 Xe s 12674 12675 Vector 29 Occ=0.000000D+00 E= 3.040506D-01 12676 MO Center= 1.2D-14, -2.1D-15, 6.1D-15, r^2= 5.0D+00 12677 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12678 ----- ------------ --------------- ----- ------------ --------------- 12679 19 1.301138 1 Xe px 16 -1.174616 1 Xe px 12680 13 -0.470730 1 Xe px 21 0.319011 1 Xe pz 12681 18 -0.287991 1 Xe pz 10 -0.200108 1 Xe px 12682 12683 Vector 30 Occ=0.000000D+00 E= 3.040506D-01 12684 MO Center= -4.2D-15, -1.9D-14, 2.3D-14, r^2= 5.0D+00 12685 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12686 ----- ------------ --------------- ----- ------------ --------------- 12687 21 1.002239 1 Xe pz 18 -0.904782 1 Xe pz 12688 20 -0.845267 1 Xe py 17 0.763073 1 Xe py 12689 15 -0.362594 1 Xe pz 14 0.305804 1 Xe py 12690 19 -0.280382 1 Xe px 16 0.253118 1 Xe px 12691 12 -0.154139 1 Xe pz 12692 12693 Vector 31 Occ=0.000000D+00 E= 3.040506D-01 12694 MO Center= 3.0D-15, -6.7D-15, -2.1D-14, r^2= 5.0D+00 12695 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12696 ----- ------------ --------------- ----- ------------ --------------- 12697 20 1.039352 1 Xe py 17 -0.938286 1 Xe py 12698 21 0.831458 1 Xe pz 18 -0.750607 1 Xe pz 12699 14 -0.376020 1 Xe py 15 -0.300808 1 Xe pz 12700 19 -0.161245 1 Xe px 11 -0.159847 1 Xe py 12701 12702 Vector 32 Occ=0.000000D+00 E= 4.332285D-01 12703 MO Center= -3.2D-15, 3.6D-16, 1.0D-15, r^2= 1.9D+00 12704 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12705 ----- ------------ --------------- ----- ------------ --------------- 12706 36 1.794330 1 Xe dxz 30 0.607481 1 Xe dxz 12707 38 -0.248897 1 Xe dyz 24 -0.214846 1 Xe dxz 12708 12709 Vector 33 Occ=0.000000D+00 E= 4.332285D-01 12710 MO Center= -2.6D-15, -2.5D-15, 5.0D-16, r^2= 1.9D+00 12711 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12712 ----- ------------ --------------- ----- ------------ --------------- 12713 35 1.361405 1 Xe dxy 37 0.573371 1 Xe dyy 12714 34 -0.534596 1 Xe dxx 29 0.460912 1 Xe dxy 12715 38 -0.451211 1 Xe dyz 31 0.194118 1 Xe dyy 12716 28 -0.180991 1 Xe dxx 23 -0.163009 1 Xe dxy 12717 32 -0.152760 1 Xe dyz 12718 12719 Vector 34 Occ=0.000000D+00 E= 4.332285D-01 12720 MO Center= 2.9D-16, -1.3D-14, 7.8D-16, r^2= 1.9D+00 12721 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12722 ----- ------------ --------------- ----- ------------ --------------- 12723 37 -0.828575 1 Xe dyy 35 0.792246 1 Xe dxy 12724 38 -0.785239 1 Xe dyz 34 0.419130 1 Xe dxx 12725 39 0.409445 1 Xe dzz 31 -0.280519 1 Xe dyy 12726 29 0.268220 1 Xe dxy 32 -0.265848 1 Xe dyz 12727 12728 Vector 35 Occ=0.000000D+00 E= 4.332285D-01 12729 MO Center= 6.6D-15, -1.6D-15, 1.1D-14, r^2= 1.9D+00 12730 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12731 ----- ------------ --------------- ----- ------------ --------------- 12732 39 0.939165 1 Xe dzz 34 -0.704070 1 Xe dxx 12733 38 0.649519 1 Xe dyz 33 0.317960 1 Xe dzz 12734 28 -0.238367 1 Xe dxx 37 -0.235094 1 Xe dyy 12735 32 0.219899 1 Xe dyz 12736 12737 Vector 36 Occ=0.000000D+00 E= 4.332285D-01 12738 MO Center= -1.8D-15, -2.8D-15, -1.8D-15, r^2= 1.9D+00 12739 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12740 ----- ------------ --------------- ----- ------------ --------------- 12741 38 1.414377 1 Xe dyz 35 0.903554 1 Xe dxy 12742 32 0.478846 1 Xe dyz 34 0.376267 1 Xe dxx 12743 29 0.305904 1 Xe dxy 36 0.241434 1 Xe dxz 12744 39 -0.221995 1 Xe dzz 26 -0.169352 1 Xe dyz 12745 37 -0.154272 1 Xe dyy 12746 12747 Vector 37 Occ=0.000000D+00 E= 1.353776D+00 12748 MO Center= 8.1D-17, -1.3D-16, -2.2D-17, r^2= 2.7D+00 12749 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12750 ----- ------------ --------------- ----- ------------ --------------- 12751 6 5.715139 1 Xe s 34 -2.750435 1 Xe dxx 12752 37 -2.750435 1 Xe dyy 39 -2.750435 1 Xe dzz 12753 28 1.664443 1 Xe dxx 31 1.664443 1 Xe dyy 12754 33 1.664443 1 Xe dzz 4 1.560346 1 Xe s 12755 5 -1.559727 1 Xe s 12756 12757 12758 Task times cpu: 2.3s wall: 2.3s 12759 12760 12761 NWChem Input Module 12762 ------------------- 12763 12764 12765 12766 NWChem DFT Module 12767 ----------------- 12768 12769 12770 12771 12772 Summary of "ao basis" -> "ao basis" (cartesian) 12773 ------------------------------------------------------------------------------ 12774 Tag Description Shells Functions and Types 12775 ---------------- ------------------------------ ------ --------------------- 12776 Xe user specified 14 39 6s5p3d 12777 12778 12779 Caching 1-el integrals 12780 12781 General Information 12782 ------------------- 12783 SCF calculation type: DFT 12784 Wavefunction type: closed shell. 12785 No. of atoms : 1 12786 No. of electrons : 54 12787 Alpha electrons : 27 12788 Beta electrons : 27 12789 Charge : 0 12790 Spin multiplicity: 1 12791 Use of symmetry is: off; symmetry adaption is: off 12792 Maximum number of iterations: 30 12793 AO basis - number of functions: 39 12794 number of shells: 14 12795 Convergence on energy requested: 1.00D-06 12796 Convergence on density requested: 1.00D-05 12797 Convergence on gradient requested: 5.00D-04 12798 12799 XC Information 12800 -------------- 12801 Slater Exchange Functional 1.000 local 12802 VWN V Correlation Functional 1.000 local 12803 12804 Grid Information 12805 ---------------- 12806 Grid used for XC integration: medium 12807 Radial quadrature: Mura-Knowles 12808 Angular quadrature: Lebedev. 12809 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 12810 --- ---------- --------- --------- --------- 12811 Xe 1.40 123 6.0 590 12812 Grid pruning is: on 12813 Number of quadrature shells: 123 12814 Spatial weights used: Erf1 12815 12816 Convergence Information 12817 ----------------------- 12818 Convergence aids based upon iterative change in 12819 total energy or number of iterations. 12820 Levelshifting, if invoked, occurs when the 12821 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 12822 DIIS, if invoked, will attempt to extrapolate 12823 using up to (NFOCK): 10 stored Fock matrices. 12824 12825 Damping( 0%) Levelshifting(0.5) DIIS 12826 --------------- ------------------- --------------- 12827 dE on: start ASAP start 12828 dE off: 2 iters 30 iters 30 iters 12829 12830 12831 Screening Tolerance Information 12832 ------------------------------- 12833 Density screening/tol_rho: 1.00D-10 12834 AO Gaussian exp screening on grid/accAOfunc: 14 12835 CD Gaussian exp screening on grid/accCDfunc: 20 12836 XC Gaussian exp screening on grid/accXCfunc: 20 12837 Schwarz screening/accCoul: 1.00D-08 12838 12839 ================================== 12840 === Current Density Functional === 12841 ================================== 12842 12843 1.00000000 Hartree-Fock Exchange 12844 1.00000000 VWN1RPA Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) 12845 12846 Superposition of Atomic Density Guess 12847 ------------------------------------- 12848 12849 Sum of atomic energies: -7231.25406038 12850 12851 Non-variational initial energy 12852 ------------------------------ 12853 12854 Total energy = -7231.254059 12855 1-e energy = -9930.471514 12856 2-e energy = 2699.217456 12857 HOMO = -0.458186 12858 LUMO = 0.296206 12859 12860 Time after variat. SCF: 67.8 12861 Time prior to 1st pass: 67.8 12862 12863 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 12864 Record size in doubles = 12289 No. of grid_pts per rec = 3070 12865 Max. records in memory = 8 Max. recs in file = 253312716 12866 12867 12868 Memory utilization after 1st SCF pass: 12869 Heap Space remaining (MW): 13.00 13002926 12870 Stack Space remaining (MW): 13.11 13106904 12871 12872 convergence iter energy DeltaE RMS-Dens Diis-err time 12873 ---------------- ----- ----------------- --------- --------- --------- ------ 12874 d= 0,ls=0.0,diis 1 -7237.6094654047 -7.24D+03 6.34D-03 1.15D-02 68.2 12875 d= 0,ls=0.0,diis 2 -7237.6108748825 -1.41D-03 9.45D-04 6.36D-04 68.6 12876 d= 0,ls=0.0,diis 3 -7237.6109184343 -4.36D-05 1.69D-04 3.95D-06 69.0 12877 d= 0,ls=0.0,diis 4 -7237.6109189431 -5.09D-07 1.18D-05 1.90D-08 69.3 12878 d= 0,ls=0.0,diis 5 -7237.6109189460 -2.91D-09 7.61D-07 1.61D-10 69.7 12879 12880 12881 Total DFT energy = -7237.610918946030 12882 One electron energy = -9932.666634710835 12883 Coulomb energy = 2880.335869645989 12884 Exchange-Corr. energy = -185.280153881185 12885 Nuclear repulsion energy = 0.000000000000 12886 12887 Numeric. integr. density = 54.000000031505 12888 12889 Total iterative time = 1.9s 12890 12891 12892 12893 DFT Final Molecular Orbital Analysis 12894 ------------------------------------ 12895 12896 Vector 17 Occ=2.000000D+00 E=-6.097567D+00 12897 MO Center= 1.7D-17, -1.8D-16, 2.1D-16, r^2= 1.9D-01 12898 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12899 ----- ------------ --------------- ----- ------------ --------------- 12900 14 1.140530 1 Xe py 11 0.698329 1 Xe py 12901 15 -0.337088 1 Xe pz 12 -0.206394 1 Xe pz 12902 8 -0.204420 1 Xe py 12903 12904 Vector 18 Occ=2.000000D+00 E=-6.097567D+00 12905 MO Center= -4.7D-16, -2.1D-16, 3.4D-16, r^2= 1.9D-01 12906 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12907 ----- ------------ --------------- ----- ------------ --------------- 12908 13 1.157863 1 Xe px 10 0.708941 1 Xe px 12909 15 0.278857 1 Xe pz 7 -0.207527 1 Xe px 12910 12 0.170740 1 Xe pz 12911 12912 Vector 19 Occ=2.000000D+00 E=-2.861878D+00 12913 MO Center= 2.5D-16, 1.2D-16, -1.5D-16, r^2= 2.5D-01 12914 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12915 ----- ------------ --------------- ----- ------------ --------------- 12916 33 1.038892 1 Xe dzz 31 -0.764679 1 Xe dyy 12917 27 -0.413104 1 Xe dzz 25 0.304066 1 Xe dyy 12918 28 -0.274214 1 Xe dxx 12919 12920 Vector 20 Occ=2.000000D+00 E=-2.861878D+00 12921 MO Center= -1.7D-17, 4.8D-17, 4.5D-17, r^2= 2.5D-01 12922 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12923 ----- ------------ --------------- ----- ------------ --------------- 12924 29 1.686490 1 Xe dxy 23 -0.670614 1 Xe dxy 12925 28 -0.433007 1 Xe dxx 31 0.270222 1 Xe dyy 12926 32 -0.210034 1 Xe dyz 22 0.172181 1 Xe dxx 12927 30 -0.168087 1 Xe dxz 33 0.162786 1 Xe dzz 12928 12929 Vector 21 Occ=2.000000D+00 E=-2.861878D+00 12930 MO Center= 6.3D-17, -1.7D-16, -1.1D-16, r^2= 2.5D-01 12931 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12932 ----- ------------ --------------- ----- ------------ --------------- 12933 28 0.942412 1 Xe dxx 29 0.703818 1 Xe dxy 12934 31 -0.707201 1 Xe dyy 22 -0.374740 1 Xe dxx 12935 23 -0.279866 1 Xe dxy 25 0.281211 1 Xe dyy 12936 32 -0.277115 1 Xe dyz 33 -0.235210 1 Xe dzz 12937 30 -0.176911 1 Xe dxz 12938 12939 Vector 22 Occ=2.000000D+00 E=-2.861878D+00 12940 MO Center= -9.2D-17, -3.2D-16, -2.7D-16, r^2= 2.5D-01 12941 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12942 ----- ------------ --------------- ----- ------------ --------------- 12943 32 1.822745 1 Xe dyz 26 -0.724795 1 Xe dyz 12944 29 0.326138 1 Xe dxy 30 0.167027 1 Xe dxz 12945 12946 Vector 23 Occ=2.000000D+00 E=-2.861878D+00 12947 MO Center= -5.6D-16, 3.8D-17, -2.8D-16, r^2= 2.5D-01 12948 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12949 ----- ------------ --------------- ----- ------------ --------------- 12950 30 1.844620 1 Xe dxz 24 -0.733493 1 Xe dxz 12951 32 -0.210025 1 Xe dyz 29 0.190459 1 Xe dxy 12952 12953 Vector 24 Occ=2.000000D+00 E=-1.014434D+00 12954 MO Center= 1.6D-15, 2.4D-15, 6.4D-16, r^2= 1.2D+00 12955 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12956 ----- ------------ --------------- ----- ------------ --------------- 12957 5 0.697804 1 Xe s 4 0.523103 1 Xe s 12958 6 -0.470548 1 Xe s 3 -0.275316 1 Xe s 12959 12960 Vector 25 Occ=2.000000D+00 E=-5.226354D-01 12961 MO Center= 1.8D-15, 2.2D-15, -2.1D-15, r^2= 1.7D+00 12962 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12963 ----- ------------ --------------- ----- ------------ --------------- 12964 18 0.913209 1 Xe pz 15 0.539308 1 Xe pz 12965 12 0.241900 1 Xe pz 17 0.228296 1 Xe py 12966 21 0.216827 1 Xe pz 12967 12968 Vector 26 Occ=2.000000D+00 E=-5.226354D-01 12969 MO Center= -3.0D-15, -3.5D-15, 1.2D-15, r^2= 1.7D+00 12970 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12971 ----- ------------ --------------- ----- ------------ --------------- 12972 17 0.867277 1 Xe py 14 0.512183 1 Xe py 12973 16 0.358440 1 Xe px 11 0.229733 1 Xe py 12974 13 0.211682 1 Xe px 20 0.205921 1 Xe py 12975 18 -0.160732 1 Xe pz 12976 12977 Vector 27 Occ=2.000000D+00 E=-5.226354D-01 12978 MO Center= 5.7D-17, 4.7D-15, 4.2D-16, r^2= 1.7D+00 12979 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12980 ----- ------------ --------------- ----- ------------ --------------- 12981 16 0.870396 1 Xe px 13 0.514025 1 Xe px 12982 17 -0.319679 1 Xe py 10 0.230559 1 Xe px 12983 18 0.216100 1 Xe pz 19 0.206662 1 Xe px 12984 14 -0.188791 1 Xe py 12985 12986 Vector 28 Occ=0.000000D+00 E= 2.466242D-01 12987 MO Center= 2.6D-14, 6.2D-14, 3.3D-14, r^2= 4.3D+00 12988 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12989 ----- ------------ --------------- ----- ------------ --------------- 12990 6 5.149691 1 Xe s 5 1.711054 1 Xe s 12991 34 -1.326524 1 Xe dxx 37 -1.326524 1 Xe dyy 12992 39 -1.326524 1 Xe dzz 4 0.759201 1 Xe s 12993 28 0.701951 1 Xe dxx 31 0.701951 1 Xe dyy 12994 33 0.701951 1 Xe dzz 3 -0.386341 1 Xe s 12995 12996 Vector 29 Occ=0.000000D+00 E= 2.886280D-01 12997 MO Center= -1.7D-14, -2.4D-14, -5.6D-14, r^2= 5.0D+00 12998 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12999 ----- ------------ --------------- ----- ------------ --------------- 13000 21 1.188259 1 Xe pz 18 -1.071070 1 Xe pz 13001 20 0.517608 1 Xe py 17 -0.466561 1 Xe py 13002 15 -0.428962 1 Xe pz 19 0.344488 1 Xe px 13003 16 -0.310514 1 Xe px 14 -0.186857 1 Xe py 13004 12 -0.182330 1 Xe pz 13005 13006 Vector 30 Occ=0.000000D+00 E= 2.886280D-01 13007 MO Center= 5.5D-16, -4.1D-14, 1.8D-14, r^2= 5.0D+00 13008 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13009 ----- ------------ --------------- ----- ------------ --------------- 13010 20 1.227969 1 Xe py 17 -1.106864 1 Xe py 13011 21 -0.538933 1 Xe pz 18 0.485782 1 Xe pz 13012 14 -0.443298 1 Xe py 15 0.194555 1 Xe pz 13013 11 -0.188423 1 Xe py 13014 13015 Vector 31 Occ=0.000000D+00 E= 2.886280D-01 13016 MO Center= -1.0D-14, -4.3D-15, 1.2D-15, r^2= 5.0D+00 13017 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13018 ----- ------------ --------------- ----- ------------ --------------- 13019 19 1.296027 1 Xe px 16 -1.168210 1 Xe px 13020 13 -0.467867 1 Xe px 21 -0.310067 1 Xe pz 13021 18 0.279487 1 Xe pz 10 -0.198866 1 Xe px 13022 20 -0.150743 1 Xe py 13023 13024 Vector 32 Occ=0.000000D+00 E= 4.156240D-01 13025 MO Center= -5.8D-17, -7.5D-16, 1.3D-15, r^2= 1.9D+00 13026 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13027 ----- ------------ --------------- ----- ------------ --------------- 13028 38 1.231538 1 Xe dyz 35 -0.886956 1 Xe dxy 13029 39 -0.549902 1 Xe dzz 32 0.416909 1 Xe dyz 13030 37 0.409450 1 Xe dyy 29 -0.300259 1 Xe dxy 13031 33 -0.186157 1 Xe dzz 13032 13033 Vector 33 Occ=0.000000D+00 E= 4.156240D-01 13034 MO Center= -7.0D-17, 5.2D-16, 2.9D-15, r^2= 1.9D+00 13035 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13036 ----- ------------ --------------- ----- ------------ --------------- 13037 35 1.013842 1 Xe dxy 39 -0.841371 1 Xe dzz 13038 34 0.431337 1 Xe dxx 37 0.410034 1 Xe dyy 13039 38 -0.389972 1 Xe dyz 29 0.343213 1 Xe dxy 13040 33 -0.284827 1 Xe dzz 13041 13042 Vector 34 Occ=0.000000D+00 E= 4.156240D-01 13043 MO Center= -3.5D-15, 2.7D-15, -1.1D-15, r^2= 1.9D+00 13044 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13045 ----- ------------ --------------- ----- ------------ --------------- 13046 35 1.193655 1 Xe dxy 38 1.142581 1 Xe dyz 13047 34 -0.425760 1 Xe dxx 29 0.404085 1 Xe dxy 13048 32 0.386794 1 Xe dyz 39 0.298495 1 Xe dzz 13049 13050 Vector 35 Occ=0.000000D+00 E= 4.156240D-01 13051 MO Center= 5.1D-15, 1.2D-15, 2.8D-16, r^2= 1.9D+00 13052 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13053 ----- ------------ --------------- ----- ------------ --------------- 13054 37 -0.862618 1 Xe dyy 34 0.844664 1 Xe dxx 13055 38 0.572244 1 Xe dyz 31 -0.292020 1 Xe dyy 13056 28 0.285942 1 Xe dxx 35 0.227100 1 Xe dxy 13057 32 0.193720 1 Xe dyz 13058 13059 Vector 36 Occ=0.000000D+00 E= 4.156240D-01 13060 MO Center= -9.1D-16, -2.0D-16, 2.0D-15, r^2= 1.9D+00 13061 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13062 ----- ------------ --------------- ----- ------------ --------------- 13063 36 1.808825 1 Xe dxz 30 0.612336 1 Xe dxz 13064 24 -0.216559 1 Xe dxz 13065 13066 Vector 37 Occ=0.000000D+00 E= 1.336834D+00 13067 MO Center= -4.0D-17, -2.2D-16, -2.0D-16, r^2= 2.7D+00 13068 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13069 ----- ------------ --------------- ----- ------------ --------------- 13070 6 5.719364 1 Xe s 34 -2.751282 1 Xe dxx 13071 37 -2.751282 1 Xe dyy 39 -2.751282 1 Xe dzz 13072 28 1.663701 1 Xe dxx 31 1.663701 1 Xe dyy 13073 33 1.663701 1 Xe dzz 4 1.558529 1 Xe s 13074 5 -1.557076 1 Xe s 13075 13076 13077 Task times cpu: 2.3s wall: 2.3s 13078 13079 13080 NWChem Input Module 13081 ------------------- 13082 13083 13084 13085 NWChem DFT Module 13086 ----------------- 13087 13088 13089 13090 13091 Summary of "ao basis" -> "ao basis" (cartesian) 13092 ------------------------------------------------------------------------------ 13093 Tag Description Shells Functions and Types 13094 ---------------- ------------------------------ ------ --------------------- 13095 Xe user specified 14 39 6s5p3d 13096 13097 13098 Caching 1-el integrals 13099 13100 General Information 13101 ------------------- 13102 SCF calculation type: DFT 13103 Wavefunction type: closed shell. 13104 No. of atoms : 1 13105 No. of electrons : 54 13106 Alpha electrons : 27 13107 Beta electrons : 27 13108 Charge : 0 13109 Spin multiplicity: 1 13110 Use of symmetry is: off; symmetry adaption is: off 13111 Maximum number of iterations: 30 13112 AO basis - number of functions: 39 13113 number of shells: 14 13114 Convergence on energy requested: 1.00D-06 13115 Convergence on density requested: 1.00D-05 13116 Convergence on gradient requested: 5.00D-04 13117 13118 XC Information 13119 -------------- 13120 Slater Exchange Functional 1.000 local 13121 VWN V Correlation Functional 1.000 local 13122 13123 Grid Information 13124 ---------------- 13125 Grid used for XC integration: medium 13126 Radial quadrature: Mura-Knowles 13127 Angular quadrature: Lebedev. 13128 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 13129 --- ---------- --------- --------- --------- 13130 Xe 1.40 123 6.0 590 13131 Grid pruning is: on 13132 Number of quadrature shells: 123 13133 Spatial weights used: Erf1 13134 13135 Convergence Information 13136 ----------------------- 13137 Convergence aids based upon iterative change in 13138 total energy or number of iterations. 13139 Levelshifting, if invoked, occurs when the 13140 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 13141 DIIS, if invoked, will attempt to extrapolate 13142 using up to (NFOCK): 10 stored Fock matrices. 13143 13144 Damping( 0%) Levelshifting(0.5) DIIS 13145 --------------- ------------------- --------------- 13146 dE on: start ASAP start 13147 dE off: 2 iters 30 iters 30 iters 13148 13149 13150 Screening Tolerance Information 13151 ------------------------------- 13152 Density screening/tol_rho: 1.00D-10 13153 AO Gaussian exp screening on grid/accAOfunc: 14 13154 CD Gaussian exp screening on grid/accCDfunc: 20 13155 XC Gaussian exp screening on grid/accXCfunc: 20 13156 Schwarz screening/accCoul: 1.00D-08 13157 13158 ================================== 13159 === Current Density Functional === 13160 ================================== 13161 13162 1.00000000 Hartree-Fock Exchange 13163 1.00000000 VWN2 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) 13164 13165 Superposition of Atomic Density Guess 13166 ------------------------------------- 13167 13168 Sum of atomic energies: -7231.25406038 13169 13170 Non-variational initial energy 13171 ------------------------------ 13172 13173 Total energy = -7231.254059 13174 1-e energy = -9930.471514 13175 2-e energy = 2699.217456 13176 HOMO = -0.458186 13177 LUMO = 0.296206 13178 13179 Time after variat. SCF: 70.1 13180 Time prior to 1st pass: 70.1 13181 13182 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 13183 Record size in doubles = 12289 No. of grid_pts per rec = 3070 13184 Max. records in memory = 8 Max. recs in file = 253312716 13185 13186 13187 Memory utilization after 1st SCF pass: 13188 Heap Space remaining (MW): 13.00 13002926 13189 Stack Space remaining (MW): 13.11 13106904 13190 13191 convergence iter energy DeltaE RMS-Dens Diis-err time 13192 ---------------- ----- ----------------- --------- --------- --------- ------ 13193 d= 0,ls=0.0,diis 1 -7236.4627224674 -7.24D+03 5.77D-03 1.01D-02 70.5 13194 d= 0,ls=0.0,diis 2 -7236.4638700226 -1.15D-03 8.72D-04 5.28D-04 70.9 13195 d= 0,ls=0.0,diis 3 -7236.4639063256 -3.63D-05 1.49D-04 2.80D-06 71.2 13196 d= 0,ls=0.0,diis 4 -7236.4639066944 -3.69D-07 1.10D-05 1.61D-08 71.6 13197 d= 0,ls=0.0,diis 5 -7236.4639066968 -2.34D-09 6.21D-07 1.10D-10 72.0 13198 13199 13200 Total DFT energy = -7236.463906696787 13201 One electron energy = -9932.496481942606 13202 Coulomb energy = 2880.160712586604 13203 Exchange-Corr. energy = -184.128137340786 13204 Nuclear repulsion energy = 0.000000000000 13205 13206 Numeric. integr. density = 54.000000032108 13207 13208 Total iterative time = 1.9s 13209 13210 13211 13212 DFT Final Molecular Orbital Analysis 13213 ------------------------------------ 13214 13215 Vector 17 Occ=2.000000D+00 E=-6.079209D+00 13216 MO Center= 1.4D-15, -9.8D-16, 5.8D-17, r^2= 1.9D-01 13217 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13218 ----- ------------ --------------- ----- ------------ --------------- 13219 13 1.069480 1 Xe px 10 0.654833 1 Xe px 13220 14 0.434701 1 Xe py 15 0.293043 1 Xe pz 13221 11 0.266164 1 Xe py 7 -0.191689 1 Xe px 13222 12 0.179428 1 Xe pz 13223 13224 Vector 18 Occ=2.000000D+00 E=-6.079209D+00 13225 MO Center= 2.7D-16, -6.9D-16, -2.7D-17, r^2= 1.9D-01 13226 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13227 ----- ------------ --------------- ----- ------------ --------------- 13228 15 1.151268 1 Xe pz 12 0.704912 1 Xe pz 13229 13 -0.303996 1 Xe px 9 -0.206348 1 Xe pz 13230 10 -0.186134 1 Xe px 13231 13232 Vector 19 Occ=2.000000D+00 E=-2.843629D+00 13233 MO Center= -1.5D-16, 2.7D-17, 4.7D-16, r^2= 2.5D-01 13234 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13235 ----- ------------ --------------- ----- ------------ --------------- 13236 33 0.983407 1 Xe dzz 28 -0.647230 1 Xe dxx 13237 29 -0.590164 1 Xe dxy 27 -0.391046 1 Xe dzz 13238 31 -0.336177 1 Xe dyy 32 -0.287650 1 Xe dyz 13239 22 0.257367 1 Xe dxx 30 -0.248037 1 Xe dxz 13240 23 0.234675 1 Xe dxy 13241 13242 Vector 20 Occ=2.000000D+00 E=-2.843629D+00 13243 MO Center= -6.5D-16, -3.7D-16, -1.7D-16, r^2= 2.5D-01 13244 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13245 ----- ------------ --------------- ----- ------------ --------------- 13246 31 0.985557 1 Xe dyy 28 -0.723792 1 Xe dxx 13247 29 -0.486729 1 Xe dxy 25 -0.391901 1 Xe dyy 13248 32 0.310778 1 Xe dyz 22 0.287811 1 Xe dxx 13249 33 -0.261766 1 Xe dzz 23 0.193545 1 Xe dxy 13250 30 -0.172202 1 Xe dxz 13251 13252 Vector 21 Occ=2.000000D+00 E=-2.843629D+00 13253 MO Center= -5.1D-16, 4.6D-16, 3.1D-16, r^2= 2.5D-01 13254 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13255 ----- ------------ --------------- ----- ------------ --------------- 13256 29 1.491610 1 Xe dxy 32 -0.693929 1 Xe dyz 13257 23 -0.593130 1 Xe dxy 30 0.445760 1 Xe dxz 13258 28 -0.440845 1 Xe dxx 26 0.275937 1 Xe dyz 13259 31 0.244951 1 Xe dyy 33 0.195894 1 Xe dzz 13260 24 -0.177254 1 Xe dxz 22 0.175299 1 Xe dxx 13261 13262 Vector 22 Occ=2.000000D+00 E=-2.843629D+00 13263 MO Center= 2.6D-17, 3.0D-16, 6.1D-17, r^2= 2.5D-01 13264 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13265 ----- ------------ --------------- ----- ------------ --------------- 13266 32 1.614268 1 Xe dyz 30 0.667115 1 Xe dxz 13267 26 -0.641904 1 Xe dyz 29 0.421999 1 Xe dxy 13268 33 0.294807 1 Xe dzz 24 -0.265274 1 Xe dxz 13269 23 -0.167805 1 Xe dxy 28 -0.162061 1 Xe dxx 13270 13271 Vector 23 Occ=2.000000D+00 E=-2.843629D+00 13272 MO Center= -4.2D-16, 2.5D-16, -1.9D-16, r^2= 2.5D-01 13273 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13274 ----- ------------ --------------- ----- ------------ --------------- 13275 30 1.660018 1 Xe dxz 29 -0.708800 1 Xe dxy 13276 24 -0.660096 1 Xe dxz 32 -0.473132 1 Xe dyz 13277 23 0.281850 1 Xe dxy 26 0.188138 1 Xe dyz 13278 13279 Vector 24 Occ=2.000000D+00 E=-9.963876D-01 13280 MO Center= 6.1D-15, -5.5D-15, -5.0D-15, r^2= 1.2D+00 13281 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13282 ----- ------------ --------------- ----- ------------ --------------- 13283 5 0.696801 1 Xe s 4 0.522465 1 Xe s 13284 6 -0.473636 1 Xe s 3 -0.275084 1 Xe s 13285 13286 Vector 25 Occ=2.000000D+00 E=-5.048812D-01 13287 MO Center= 1.2D-15, 4.0D-15, -3.7D-15, r^2= 1.7D+00 13288 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13289 ----- ------------ --------------- ----- ------------ --------------- 13290 17 0.891016 1 Xe py 14 0.526573 1 Xe py 13291 16 -0.317389 1 Xe px 11 0.236210 1 Xe py 13292 20 0.214006 1 Xe py 13 -0.187571 1 Xe px 13293 13294 Vector 26 Occ=2.000000D+00 E=-5.048812D-01 13295 MO Center= -2.1D-15, -3.7D-16, -1.8D-15, r^2= 1.7D+00 13296 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13297 ----- ------------ --------------- ----- ------------ --------------- 13298 16 0.893287 1 Xe px 13 0.527915 1 Xe px 13299 17 0.321810 1 Xe py 10 0.236812 1 Xe px 13300 19 0.214551 1 Xe px 14 0.190184 1 Xe py 13301 13302 Vector 27 Occ=2.000000D+00 E=-5.048812D-01 13303 MO Center= -2.3D-15, 4.1D-15, 3.8D-15, r^2= 1.7D+00 13304 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13305 ----- ------------ --------------- ----- ------------ --------------- 13306 18 0.945185 1 Xe pz 15 0.558586 1 Xe pz 13307 12 0.250570 1 Xe pz 21 0.227016 1 Xe pz 13308 13309 Vector 28 Occ=0.000000D+00 E= 2.625561D-01 13310 MO Center= 1.1D-13, -1.3D-13, -1.0D-13, r^2= 4.3D+00 13311 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13312 ----- ------------ --------------- ----- ------------ --------------- 13313 6 5.155054 1 Xe s 5 1.709561 1 Xe s 13314 34 -1.329296 1 Xe dxx 37 -1.329296 1 Xe dyy 13315 39 -1.329296 1 Xe dzz 4 0.762148 1 Xe s 13316 28 0.704120 1 Xe dxx 31 0.704120 1 Xe dyy 13317 33 0.704120 1 Xe dzz 3 -0.386473 1 Xe s 13318 13319 Vector 29 Occ=0.000000D+00 E= 3.040506D-01 13320 MO Center= -1.1D-13, 2.2D-14, -2.6D-14, r^2= 5.0D+00 13321 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13322 ----- ------------ --------------- ----- ------------ --------------- 13323 19 1.310562 1 Xe px 16 -1.183124 1 Xe px 13324 13 -0.474140 1 Xe px 21 0.209296 1 Xe pz 13325 10 -0.201557 1 Xe px 20 -0.190250 1 Xe py 13326 18 -0.188944 1 Xe pz 17 0.171750 1 Xe py 13327 13328 Vector 30 Occ=0.000000D+00 E= 3.040506D-01 13329 MO Center= -1.9D-15, 9.5D-16, -9.7D-16, r^2= 5.0D+00 13330 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13331 ----- ------------ --------------- ----- ------------ --------------- 13332 20 0.971844 1 Xe py 17 -0.877343 1 Xe py 13333 21 -0.879668 1 Xe pz 18 0.794129 1 Xe pz 13334 14 -0.351597 1 Xe py 15 0.318249 1 Xe pz 13335 19 0.281562 1 Xe px 16 -0.254183 1 Xe px 13336 13337 Vector 31 Occ=0.000000D+00 E= 3.040506D-01 13338 MO Center= -1.7D-15, 1.1D-13, 1.2D-13, r^2= 5.0D+00 13339 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13340 ----- ------------ --------------- ----- ------------ --------------- 13341 21 0.989926 1 Xe pz 20 0.903824 1 Xe py 13342 18 -0.893666 1 Xe pz 17 -0.815936 1 Xe py 13343 15 -0.358139 1 Xe pz 14 -0.326989 1 Xe py 13344 12 -0.152245 1 Xe pz 13345 13346 Vector 32 Occ=0.000000D+00 E= 4.332285D-01 13347 MO Center= 8.5D-15, -6.1D-15, 4.8D-15, r^2= 1.9D+00 13348 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13349 ----- ------------ --------------- ----- ------------ --------------- 13350 38 1.104995 1 Xe dyz 39 -0.707502 1 Xe dzz 13351 36 0.568001 1 Xe dxz 35 -0.473634 1 Xe dxy 13352 34 0.447068 1 Xe dxx 32 0.374103 1 Xe dyz 13353 37 0.260434 1 Xe dyy 33 -0.239529 1 Xe dzz 13354 30 0.192300 1 Xe dxz 29 -0.160352 1 Xe dxy 13355 13356 Vector 33 Occ=0.000000D+00 E= 4.332285D-01 13357 MO Center= -2.2D-15, 1.6D-15, 8.7D-15, r^2= 1.9D+00 13358 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13359 ----- ------------ --------------- ----- ------------ --------------- 13360 38 0.979491 1 Xe dyz 39 0.765591 1 Xe dzz 13361 36 0.625247 1 Xe dxz 37 -0.564354 1 Xe dyy 13362 32 0.331613 1 Xe dyz 33 0.259195 1 Xe dzz 13363 35 -0.252786 1 Xe dxy 30 0.211681 1 Xe dxz 13364 34 -0.201237 1 Xe dxx 31 -0.191065 1 Xe dyy 13365 13366 Vector 34 Occ=0.000000D+00 E= 4.332285D-01 13367 MO Center= -6.2D-15, 1.1D-15, 2.3D-16, r^2= 1.9D+00 13368 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13369 ----- ------------ --------------- ----- ------------ --------------- 13370 34 0.901914 1 Xe dxx 37 -0.798937 1 Xe dyy 13371 35 0.419619 1 Xe dxy 38 -0.406261 1 Xe dyz 13372 28 0.305349 1 Xe dxx 31 -0.270485 1 Xe dyy 13373 36 0.196578 1 Xe dxz 13374 13375 Vector 35 Occ=0.000000D+00 E= 4.332285D-01 13376 MO Center= 5.1D-16, 4.2D-16, 2.6D-16, r^2= 1.9D+00 13377 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13378 ----- ------------ --------------- ----- ------------ --------------- 13379 35 1.577329 1 Xe dxy 38 0.806086 1 Xe dyz 13380 29 0.534014 1 Xe dxy 36 -0.366586 1 Xe dxz 13381 32 0.272905 1 Xe dyz 23 -0.188863 1 Xe dxy 13382 13383 Vector 36 Occ=0.000000D+00 E= 4.332285D-01 13384 MO Center= 1.1D-15, -1.9D-15, -2.3D-17, r^2= 1.9D+00 13385 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13386 ----- ------------ --------------- ----- ------------ --------------- 13387 36 1.554957 1 Xe dxz 35 0.593467 1 Xe dxy 13388 38 -0.556093 1 Xe dyz 30 0.526440 1 Xe dxz 13389 37 0.257202 1 Xe dyy 34 -0.210279 1 Xe dxx 13390 29 0.200922 1 Xe dxy 32 -0.188269 1 Xe dyz 13391 24 -0.186185 1 Xe dxz 13392 13393 Vector 37 Occ=0.000000D+00 E= 1.353776D+00 13394 MO Center= 2.2D-16, 9.7D-17, -1.1D-16, r^2= 2.7D+00 13395 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13396 ----- ------------ --------------- ----- ------------ --------------- 13397 6 5.715139 1 Xe s 34 -2.750435 1 Xe dxx 13398 37 -2.750435 1 Xe dyy 39 -2.750435 1 Xe dzz 13399 28 1.664443 1 Xe dxx 31 1.664443 1 Xe dyy 13400 33 1.664443 1 Xe dzz 4 1.560346 1 Xe s 13401 5 -1.559727 1 Xe s 13402 13403 13404 Task times cpu: 2.3s wall: 2.3s 13405 13406 13407 NWChem Input Module 13408 ------------------- 13409 13410 13411 13412 NWChem DFT Module 13413 ----------------- 13414 13415 13416 13417 13418 Summary of "ao basis" -> "ao basis" (cartesian) 13419 ------------------------------------------------------------------------------ 13420 Tag Description Shells Functions and Types 13421 ---------------- ------------------------------ ------ --------------------- 13422 Xe user specified 14 39 6s5p3d 13423 13424 13425 Caching 1-el integrals 13426 13427 General Information 13428 ------------------- 13429 SCF calculation type: DFT 13430 Wavefunction type: closed shell. 13431 No. of atoms : 1 13432 No. of electrons : 54 13433 Alpha electrons : 27 13434 Beta electrons : 27 13435 Charge : 0 13436 Spin multiplicity: 1 13437 Use of symmetry is: off; symmetry adaption is: off 13438 Maximum number of iterations: 30 13439 AO basis - number of functions: 39 13440 number of shells: 14 13441 Convergence on energy requested: 1.00D-06 13442 Convergence on density requested: 1.00D-05 13443 Convergence on gradient requested: 5.00D-04 13444 13445 XC Information 13446 -------------- 13447 Slater Exchange Functional 1.000 local 13448 VWN V Correlation Functional 1.000 local 13449 13450 Grid Information 13451 ---------------- 13452 Grid used for XC integration: medium 13453 Radial quadrature: Mura-Knowles 13454 Angular quadrature: Lebedev. 13455 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 13456 --- ---------- --------- --------- --------- 13457 Xe 1.40 123 6.0 590 13458 Grid pruning is: on 13459 Number of quadrature shells: 123 13460 Spatial weights used: Erf1 13461 13462 Convergence Information 13463 ----------------------- 13464 Convergence aids based upon iterative change in 13465 total energy or number of iterations. 13466 Levelshifting, if invoked, occurs when the 13467 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 13468 DIIS, if invoked, will attempt to extrapolate 13469 using up to (NFOCK): 10 stored Fock matrices. 13470 13471 Damping( 0%) Levelshifting(0.5) DIIS 13472 --------------- ------------------- --------------- 13473 dE on: start ASAP start 13474 dE off: 2 iters 30 iters 30 iters 13475 13476 13477 Screening Tolerance Information 13478 ------------------------------- 13479 Density screening/tol_rho: 1.00D-10 13480 AO Gaussian exp screening on grid/accAOfunc: 14 13481 CD Gaussian exp screening on grid/accCDfunc: 20 13482 XC Gaussian exp screening on grid/accXCfunc: 20 13483 Schwarz screening/accCoul: 1.00D-08 13484 13485 ================================== 13486 === Current Density Functional === 13487 ================================== 13488 13489 1.00000000 Hartree-Fock Exchange 13490 1.00000000 VWN3 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) 13491 13492 Superposition of Atomic Density Guess 13493 ------------------------------------- 13494 13495 Sum of atomic energies: -7231.25406038 13496 13497 Non-variational initial energy 13498 ------------------------------ 13499 13500 Total energy = -7231.254059 13501 1-e energy = -9930.471514 13502 2-e energy = 2699.217456 13503 HOMO = -0.458186 13504 LUMO = 0.296206 13505 13506 Time after variat. SCF: 72.4 13507 Time prior to 1st pass: 72.4 13508 13509 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 13510 Record size in doubles = 12289 No. of grid_pts per rec = 3070 13511 Max. records in memory = 8 Max. recs in file = 253312716 13512 13513 13514 Memory utilization after 1st SCF pass: 13515 Heap Space remaining (MW): 13.00 13002926 13516 Stack Space remaining (MW): 13.11 13106904 13517 13518 convergence iter energy DeltaE RMS-Dens Diis-err time 13519 ---------------- ----- ----------------- --------- --------- --------- ------ 13520 d= 0,ls=0.0,diis 1 -7236.4627224674 -7.24D+03 5.77D-03 1.01D-02 72.8 13521 d= 0,ls=0.0,diis 2 -7236.4638700226 -1.15D-03 8.72D-04 5.28D-04 73.2 13522 d= 0,ls=0.0,diis 3 -7236.4639063257 -3.63D-05 1.49D-04 2.80D-06 73.5 13523 d= 0,ls=0.0,diis 4 -7236.4639066945 -3.69D-07 1.10D-05 1.61D-08 73.9 13524 d= 0,ls=0.0,diis 5 -7236.4639066968 -2.34D-09 6.21D-07 1.10D-10 74.3 13525 13526 13527 Total DFT energy = -7236.463906696805 13528 One electron energy = -9932.496481942637 13529 Coulomb energy = 2880.160712586619 13530 Exchange-Corr. energy = -184.128137340787 13531 Nuclear repulsion energy = 0.000000000000 13532 13533 Numeric. integr. density = 54.000000032108 13534 13535 Total iterative time = 1.9s 13536 13537 13538 13539 DFT Final Molecular Orbital Analysis 13540 ------------------------------------ 13541 13542 Vector 17 Occ=2.000000D+00 E=-6.079209D+00 13543 MO Center= -1.5D-16, -4.4D-16, -9.5D-16, r^2= 1.9D-01 13544 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13545 ----- ------------ --------------- ----- ------------ --------------- 13546 15 1.169366 1 Xe pz 12 0.715993 1 Xe pz 13547 9 -0.209592 1 Xe pz 13 0.183746 1 Xe px 13548 13549 Vector 18 Occ=2.000000D+00 E=-6.079209D+00 13550 MO Center= 5.4D-16, 3.8D-17, -3.9D-16, r^2= 1.9D-01 13551 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13552 ----- ------------ --------------- ----- ------------ --------------- 13553 13 1.176408 1 Xe px 10 0.720305 1 Xe px 13554 7 -0.210854 1 Xe px 15 -0.185983 1 Xe pz 13555 13556 Vector 19 Occ=2.000000D+00 E=-2.843629D+00 13557 MO Center= 2.5D-16, -2.6D-17, 1.0D-17, r^2= 2.5D-01 13558 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13559 ----- ------------ --------------- ----- ------------ --------------- 13560 28 1.060747 1 Xe dxx 31 -0.668119 1 Xe dyy 13561 22 -0.421799 1 Xe dxx 33 -0.392628 1 Xe dzz 13562 25 0.265673 1 Xe dyy 27 0.156126 1 Xe dzz 13563 13564 Vector 20 Occ=2.000000D+00 E=-2.843629D+00 13565 MO Center= 2.4D-17, 2.4D-16, -1.6D-16, r^2= 2.5D-01 13566 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13567 ----- ------------ --------------- ----- ------------ --------------- 13568 32 1.848434 1 Xe dyz 26 -0.735019 1 Xe dyz 13569 29 -0.186698 1 Xe dxy 13570 13571 Vector 21 Occ=2.000000D+00 E=-2.843629D+00 13572 MO Center= 1.2D-16, 3.3D-16, 3.1D-16, r^2= 2.5D-01 13573 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13574 ----- ------------ --------------- ----- ------------ --------------- 13575 29 1.167824 1 Xe dxy 33 -0.740841 1 Xe dzz 13576 31 0.649953 1 Xe dyy 23 -0.464378 1 Xe dxy 13577 30 0.407395 1 Xe dxz 27 0.294591 1 Xe dzz 13578 25 -0.258450 1 Xe dyy 24 -0.161998 1 Xe dxz 13579 13580 Vector 22 Occ=2.000000D+00 E=-2.843629D+00 13581 MO Center= -1.1D-16, -1.1D-16, 1.7D-16, r^2= 2.5D-01 13582 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13583 ----- ------------ --------------- ----- ------------ --------------- 13584 29 1.425142 1 Xe dxy 30 -0.615046 1 Xe dxz 13585 23 -0.566699 1 Xe dxy 33 0.545257 1 Xe dzz 13586 31 -0.461215 1 Xe dyy 24 0.244569 1 Xe dxz 13587 27 -0.216818 1 Xe dzz 32 0.217011 1 Xe dyz 13588 25 0.183399 1 Xe dyy 13589 13590 Vector 23 Occ=2.000000D+00 E=-2.843629D+00 13591 MO Center= 2.9D-16, 2.5D-17, 4.0D-17, r^2= 2.5D-01 13592 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13593 ----- ------------ --------------- ----- ------------ --------------- 13594 30 1.707425 1 Xe dxz 24 -0.678947 1 Xe dxz 13595 33 0.403997 1 Xe dzz 31 -0.274523 1 Xe dyy 13596 29 0.245050 1 Xe dxy 27 -0.160647 1 Xe dzz 13597 13598 Vector 24 Occ=2.000000D+00 E=-9.963876D-01 13599 MO Center= -5.5D-15, 2.2D-16, 1.9D-15, r^2= 1.2D+00 13600 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13601 ----- ------------ --------------- ----- ------------ --------------- 13602 5 0.696801 1 Xe s 4 0.522465 1 Xe s 13603 6 -0.473636 1 Xe s 3 -0.275084 1 Xe s 13604 13605 Vector 25 Occ=2.000000D+00 E=-5.048812D-01 13606 MO Center= -4.6D-15, -4.1D-15, 1.6D-14, r^2= 1.7D+00 13607 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13608 ----- ------------ --------------- ----- ------------ --------------- 13609 17 0.705818 1 Xe py 18 0.633211 1 Xe pz 13610 14 0.417125 1 Xe py 15 0.374215 1 Xe pz 13611 11 0.187114 1 Xe py 20 0.169525 1 Xe py 13612 12 0.167865 1 Xe pz 21 0.152086 1 Xe pz 13613 13614 Vector 26 Occ=2.000000D+00 E=-5.048812D-01 13615 MO Center= 6.1D-15, 2.1D-16, -8.9D-16, r^2= 1.7D+00 13616 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13617 ----- ------------ --------------- ----- ------------ --------------- 13618 16 0.902996 1 Xe px 13 0.533653 1 Xe px 13619 10 0.239386 1 Xe px 17 0.236503 1 Xe py 13620 19 0.216883 1 Xe px 18 -0.177366 1 Xe pz 13621 13622 Vector 27 Occ=2.000000D+00 E=-5.048812D-01 13623 MO Center= 1.2D-16, -4.4D-15, -1.0D-14, r^2= 1.7D+00 13624 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13625 ----- ------------ --------------- ----- ------------ --------------- 13626 18 0.685842 1 Xe pz 17 -0.590492 1 Xe py 13627 15 0.405319 1 Xe pz 14 -0.348969 1 Xe py 13628 16 0.289368 1 Xe px 12 0.181818 1 Xe pz 13629 13 0.171011 1 Xe px 21 0.164727 1 Xe pz 13630 11 -0.156540 1 Xe py 13631 13632 Vector 28 Occ=0.000000D+00 E= 2.625561D-01 13633 MO Center= -9.9D-14, 1.9D-14, 1.6D-14, r^2= 4.3D+00 13634 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13635 ----- ------------ --------------- ----- ------------ --------------- 13636 6 5.155054 1 Xe s 5 1.709561 1 Xe s 13637 34 -1.329296 1 Xe dxx 37 -1.329296 1 Xe dyy 13638 39 -1.329296 1 Xe dzz 4 0.762148 1 Xe s 13639 28 0.704120 1 Xe dxx 31 0.704120 1 Xe dyy 13640 33 0.704120 1 Xe dzz 3 -0.386473 1 Xe s 13641 13642 Vector 29 Occ=0.000000D+00 E= 3.040506D-01 13643 MO Center= 4.7D-15, -4.6D-15, 4.6D-14, r^2= 5.0D+00 13644 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13645 ----- ------------ --------------- ----- ------------ --------------- 13646 21 -0.944181 1 Xe pz 20 0.881108 1 Xe py 13647 18 0.852369 1 Xe pz 17 -0.795429 1 Xe py 13648 19 -0.360201 1 Xe px 15 0.341589 1 Xe pz 13649 16 0.325175 1 Xe px 14 -0.318770 1 Xe py 13650 13651 Vector 30 Occ=0.000000D+00 E= 3.040506D-01 13652 MO Center= 1.2D-14, -3.5D-14, -1.0D-14, r^2= 5.0D+00 13653 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13654 ----- ------------ --------------- ----- ------------ --------------- 13655 21 0.949388 1 Xe pz 20 0.908438 1 Xe py 13656 18 -0.857070 1 Xe pz 17 -0.820102 1 Xe py 13657 15 -0.343473 1 Xe pz 14 -0.328658 1 Xe py 13658 19 -0.266415 1 Xe px 16 0.240509 1 Xe px 13659 13660 Vector 31 Occ=0.000000D+00 E= 3.040506D-01 13661 MO Center= 8.0D-14, 2.9D-14, -5.7D-15, r^2= 5.0D+00 13662 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13663 ----- ------------ --------------- ----- ------------ --------------- 13664 19 1.263666 1 Xe px 16 -1.140788 1 Xe px 13665 13 -0.457174 1 Xe px 20 0.442678 1 Xe py 13666 17 -0.399632 1 Xe py 10 -0.194345 1 Xe px 13667 14 -0.160154 1 Xe py 13668 13669 Vector 32 Occ=0.000000D+00 E= 4.332285D-01 13670 MO Center= 5.6D-15, -2.1D-15, -5.7D-14, r^2= 1.9D+00 13671 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13672 ----- ------------ --------------- ----- ------------ --------------- 13673 39 0.995640 1 Xe dzz 34 -0.680982 1 Xe dxx 13674 33 0.337080 1 Xe dzz 35 -0.333477 1 Xe dxy 13675 37 -0.314658 1 Xe dyy 38 0.289977 1 Xe dyz 13676 28 -0.230551 1 Xe dxx 13677 13678 Vector 33 Occ=0.000000D+00 E= 4.332285D-01 13679 MO Center= 8.5D-16, 6.9D-16, 9.0D-16, r^2= 1.9D+00 13680 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13681 ----- ------------ --------------- ----- ------------ --------------- 13682 36 1.306129 1 Xe dxz 38 1.199404 1 Xe dyz 13683 30 0.442198 1 Xe dxz 32 0.406065 1 Xe dyz 13684 35 0.374317 1 Xe dxy 24 -0.156391 1 Xe dxz 13685 13686 Vector 34 Occ=0.000000D+00 E= 4.332285D-01 13687 MO Center= -1.7D-15, 2.8D-16, -1.1D-16, r^2= 1.9D+00 13688 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13689 ----- ------------ --------------- ----- ------------ --------------- 13690 37 0.933205 1 Xe dyy 34 -0.791425 1 Xe dxx 13691 35 0.471206 1 Xe dxy 31 0.315942 1 Xe dyy 13692 28 -0.267942 1 Xe dxx 29 0.159530 1 Xe dxy 13693 38 -0.159334 1 Xe dyz 13694 13695 Vector 35 Occ=0.000000D+00 E= 4.332285D-01 13696 MO Center= -9.0D-16, 1.4D-15, -2.5D-16, r^2= 1.9D+00 13697 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13698 ----- ------------ --------------- ----- ------------ --------------- 13699 35 1.369999 1 Xe dxy 38 -0.897580 1 Xe dyz 13700 29 0.463821 1 Xe dxy 36 0.425461 1 Xe dxz 13701 37 -0.358746 1 Xe dyy 32 -0.303881 1 Xe dyz 13702 39 0.296442 1 Xe dzz 23 -0.164038 1 Xe dxy 13703 13704 Vector 36 Occ=0.000000D+00 E= 4.332285D-01 13705 MO Center= 4.9D-16, -2.4D-16, 1.9D-15, r^2= 1.9D+00 13706 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13707 ----- ------------ --------------- ----- ------------ --------------- 13708 36 1.180675 1 Xe dxz 35 -0.976846 1 Xe dxy 13709 38 -0.975083 1 Xe dyz 30 0.399725 1 Xe dxz 13710 29 -0.330717 1 Xe dxy 32 -0.330120 1 Xe dyz 13711 13712 Vector 37 Occ=0.000000D+00 E= 1.353776D+00 13713 MO Center= -1.1D-16, -9.6D-17, 2.9D-16, r^2= 2.7D+00 13714 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13715 ----- ------------ --------------- ----- ------------ --------------- 13716 6 5.715139 1 Xe s 34 -2.750435 1 Xe dxx 13717 37 -2.750435 1 Xe dyy 39 -2.750435 1 Xe dzz 13718 28 1.664443 1 Xe dxx 31 1.664443 1 Xe dyy 13719 33 1.664443 1 Xe dzz 4 1.560346 1 Xe s 13720 5 -1.559727 1 Xe s 13721 13722 13723 Task times cpu: 2.3s wall: 2.3s 13724 13725 13726 NWChem Input Module 13727 ------------------- 13728 13729 13730 13731 NWChem DFT Module 13732 ----------------- 13733 13734 13735 13736 13737 Summary of "ao basis" -> "ao basis" (cartesian) 13738 ------------------------------------------------------------------------------ 13739 Tag Description Shells Functions and Types 13740 ---------------- ------------------------------ ------ --------------------- 13741 Xe user specified 14 39 6s5p3d 13742 13743 13744 Caching 1-el integrals 13745 13746 General Information 13747 ------------------- 13748 SCF calculation type: DFT 13749 Wavefunction type: closed shell. 13750 No. of atoms : 1 13751 No. of electrons : 54 13752 Alpha electrons : 27 13753 Beta electrons : 27 13754 Charge : 0 13755 Spin multiplicity: 1 13756 Use of symmetry is: off; symmetry adaption is: off 13757 Maximum number of iterations: 30 13758 AO basis - number of functions: 39 13759 number of shells: 14 13760 Convergence on energy requested: 1.00D-06 13761 Convergence on density requested: 1.00D-05 13762 Convergence on gradient requested: 5.00D-04 13763 13764 XC Information 13765 -------------- 13766 Slater Exchange Functional 1.000 local 13767 VWN V Correlation Functional 1.000 local 13768 13769 Grid Information 13770 ---------------- 13771 Grid used for XC integration: medium 13772 Radial quadrature: Mura-Knowles 13773 Angular quadrature: Lebedev. 13774 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 13775 --- ---------- --------- --------- --------- 13776 Xe 1.40 123 6.0 590 13777 Grid pruning is: on 13778 Number of quadrature shells: 123 13779 Spatial weights used: Erf1 13780 13781 Convergence Information 13782 ----------------------- 13783 Convergence aids based upon iterative change in 13784 total energy or number of iterations. 13785 Levelshifting, if invoked, occurs when the 13786 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 13787 DIIS, if invoked, will attempt to extrapolate 13788 using up to (NFOCK): 10 stored Fock matrices. 13789 13790 Damping( 0%) Levelshifting(0.5) DIIS 13791 --------------- ------------------- --------------- 13792 dE on: start ASAP start 13793 dE off: 2 iters 30 iters 30 iters 13794 13795 13796 Screening Tolerance Information 13797 ------------------------------- 13798 Density screening/tol_rho: 1.00D-10 13799 AO Gaussian exp screening on grid/accAOfunc: 14 13800 CD Gaussian exp screening on grid/accCDfunc: 20 13801 XC Gaussian exp screening on grid/accXCfunc: 20 13802 Schwarz screening/accCoul: 1.00D-08 13803 13804 ================================== 13805 === Current Density Functional === 13806 ================================== 13807 13808 1.00000000 Hartree-Fock Exchange 13809 1.00000000 VWN4 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) 13810 13811 Superposition of Atomic Density Guess 13812 ------------------------------------- 13813 13814 Sum of atomic energies: -7231.25406038 13815 13816 Non-variational initial energy 13817 ------------------------------ 13818 13819 Total energy = -7231.254059 13820 1-e energy = -9930.471514 13821 2-e energy = 2699.217456 13822 HOMO = -0.458186 13823 LUMO = 0.296206 13824 13825 Time after variat. SCF: 74.7 13826 Time prior to 1st pass: 74.7 13827 13828 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 13829 Record size in doubles = 12289 No. of grid_pts per rec = 3070 13830 Max. records in memory = 8 Max. recs in file = 253312716 13831 13832 13833 Memory utilization after 1st SCF pass: 13834 Heap Space remaining (MW): 13.00 13002926 13835 Stack Space remaining (MW): 13.11 13106904 13836 13837 convergence iter energy DeltaE RMS-Dens Diis-err time 13838 ---------------- ----- ----------------- --------- --------- --------- ------ 13839 d= 0,ls=0.0,diis 1 -7236.4627224674 -7.24D+03 5.77D-03 1.01D-02 75.1 13840 d= 0,ls=0.0,diis 2 -7236.4638700226 -1.15D-03 8.72D-04 5.28D-04 75.4 13841 d= 0,ls=0.0,diis 3 -7236.4639063257 -3.63D-05 1.49D-04 2.80D-06 75.8 13842 d= 0,ls=0.0,diis 4 -7236.4639066945 -3.69D-07 1.10D-05 1.61D-08 76.2 13843 d= 0,ls=0.0,diis 5 -7236.4639066968 -2.34D-09 6.21D-07 1.10D-10 76.6 13844 13845 13846 Total DFT energy = -7236.463906696795 13847 One electron energy = -9932.496481942620 13848 Coulomb energy = 2880.160712586613 13849 Exchange-Corr. energy = -184.128137340787 13850 Nuclear repulsion energy = 0.000000000000 13851 13852 Numeric. integr. density = 54.000000032108 13853 13854 Total iterative time = 1.9s 13855 13856 13857 13858 DFT Final Molecular Orbital Analysis 13859 ------------------------------------ 13860 13861 Vector 17 Occ=2.000000D+00 E=-6.079209D+00 13862 MO Center= -4.1D-16, -1.8D-16, -6.8D-17, r^2= 1.9D-01 13863 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13864 ----- ------------ --------------- ----- ------------ --------------- 13865 13 1.033967 1 Xe px 10 0.633089 1 Xe px 13866 15 0.514022 1 Xe pz 12 0.314731 1 Xe pz 13867 14 0.292097 1 Xe py 7 -0.185324 1 Xe px 13868 11 0.178848 1 Xe py 13869 13870 Vector 18 Occ=2.000000D+00 E=-6.079209D+00 13871 MO Center= -1.3D-16, -1.6D-16, -3.7D-16, r^2= 1.9D-01 13872 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13873 ----- ------------ --------------- ----- ------------ --------------- 13874 15 0.821294 1 Xe pz 14 0.632190 1 Xe py 13875 13 -0.586889 1 Xe px 12 0.502872 1 Xe pz 13876 11 0.387084 1 Xe py 10 -0.359347 1 Xe px 13877 13878 Vector 19 Occ=2.000000D+00 E=-2.843629D+00 13879 MO Center= 2.2D-16, -7.9D-17, -1.8D-16, r^2= 2.5D-01 13880 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13881 ----- ------------ --------------- ----- ------------ --------------- 13882 33 1.017025 1 Xe dzz 28 -0.806644 1 Xe dxx 13883 27 -0.404414 1 Xe dzz 22 0.320757 1 Xe dxx 13884 31 -0.210381 1 Xe dyy 29 0.163352 1 Xe dxy 13885 13886 Vector 20 Occ=2.000000D+00 E=-2.843629D+00 13887 MO Center= -1.8D-16, 5.2D-17, -4.0D-18, r^2= 2.5D-01 13888 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13889 ----- ------------ --------------- ----- ------------ --------------- 13890 29 1.814835 1 Xe dxy 23 -0.721658 1 Xe dxy 13891 31 0.239043 1 Xe dyy 33 -0.161120 1 Xe dzz 13892 13893 Vector 21 Occ=2.000000D+00 E=-2.843629D+00 13894 MO Center= 1.3D-18, 3.1D-16, -1.8D-16, r^2= 2.5D-01 13895 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13896 ----- ------------ --------------- ----- ------------ --------------- 13897 32 1.864883 1 Xe dyz 26 -0.741559 1 Xe dyz 13898 13899 Vector 22 Occ=2.000000D+00 E=-2.843629D+00 13900 MO Center= 1.5D-16, -1.6D-16, -8.2D-17, r^2= 2.5D-01 13901 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13902 ----- ------------ --------------- ----- ------------ --------------- 13903 31 1.028530 1 Xe dyy 28 -0.709364 1 Xe dxx 13904 25 -0.408989 1 Xe dyy 29 -0.379815 1 Xe dxy 13905 33 -0.319166 1 Xe dzz 22 0.282074 1 Xe dxx 13906 23 0.151031 1 Xe dxy 13907 13908 Vector 23 Occ=2.000000D+00 E=-2.843629D+00 13909 MO Center= 7.2D-17, -3.3D-18, 5.3D-17, r^2= 2.5D-01 13910 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13911 ----- ------------ --------------- ----- ------------ --------------- 13912 30 1.857454 1 Xe dxz 24 -0.738605 1 Xe dxz 13913 29 0.158311 1 Xe dxy 13914 13915 Vector 24 Occ=2.000000D+00 E=-9.963876D-01 13916 MO Center= 1.1D-15, 1.4D-16, 1.4D-15, r^2= 1.2D+00 13917 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13918 ----- ------------ --------------- ----- ------------ --------------- 13919 5 0.696801 1 Xe s 4 0.522465 1 Xe s 13920 6 -0.473636 1 Xe s 3 -0.275084 1 Xe s 13921 13922 Vector 25 Occ=2.000000D+00 E=-5.048812D-01 13923 MO Center= 1.8D-15, 4.7D-15, 3.8D-16, r^2= 1.7D+00 13924 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13925 ----- ------------ --------------- ----- ------------ --------------- 13926 17 0.865889 1 Xe py 14 0.511724 1 Xe py 13927 18 0.345852 1 Xe pz 11 0.229549 1 Xe py 13928 20 0.207971 1 Xe py 15 0.204392 1 Xe pz 13929 16 0.182801 1 Xe px 13930 13931 Vector 26 Occ=2.000000D+00 E=-5.048812D-01 13932 MO Center= -1.3D-15, 2.4D-15, 1.3D-15, r^2= 1.7D+00 13933 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13934 ----- ------------ --------------- ----- ------------ --------------- 13935 16 0.932144 1 Xe px 13 0.550879 1 Xe px 13936 10 0.247113 1 Xe px 19 0.223884 1 Xe px 13937 17 -0.161383 1 Xe py 13938 13939 Vector 27 Occ=2.000000D+00 E=-5.048812D-01 13940 MO Center= 5.5D-16, 1.4D-15, 7.1D-16, r^2= 1.7D+00 13941 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13942 ----- ------------ --------------- ----- ------------ --------------- 13943 18 0.880524 1 Xe pz 15 0.520373 1 Xe pz 13944 17 -0.356350 1 Xe py 12 0.233428 1 Xe pz 13945 14 -0.210596 1 Xe py 21 0.211486 1 Xe pz 13946 13947 Vector 28 Occ=0.000000D+00 E= 2.625561D-01 13948 MO Center= 4.0D-14, -1.1D-14, -1.8D-15, r^2= 4.3D+00 13949 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13950 ----- ------------ --------------- ----- ------------ --------------- 13951 6 5.155054 1 Xe s 5 1.709561 1 Xe s 13952 34 -1.329296 1 Xe dxx 37 -1.329296 1 Xe dyy 13953 39 -1.329296 1 Xe dzz 4 0.762148 1 Xe s 13954 28 0.704120 1 Xe dxx 31 0.704120 1 Xe dyy 13955 33 0.704120 1 Xe dzz 3 -0.386473 1 Xe s 13956 13957 Vector 29 Occ=0.000000D+00 E= 3.040506D-01 13958 MO Center= -2.3D-14, -3.1D-14, -5.5D-15, r^2= 5.0D+00 13959 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13960 ----- ------------ --------------- ----- ------------ --------------- 13961 20 1.301777 1 Xe py 17 -1.175193 1 Xe py 13962 14 -0.470962 1 Xe py 19 -0.277979 1 Xe px 13963 16 0.250949 1 Xe px 11 -0.200206 1 Xe py 13964 21 0.160240 1 Xe pz 13965 13966 Vector 30 Occ=0.000000D+00 E= 3.040506D-01 13967 MO Center= 6.0D-16, -1.3D-15, 1.6D-14, r^2= 5.0D+00 13968 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13969 ----- ------------ --------------- ----- ------------ --------------- 13970 21 1.324572 1 Xe pz 18 -1.195772 1 Xe pz 13971 15 -0.479208 1 Xe pz 12 -0.203712 1 Xe pz 13972 20 -0.183685 1 Xe py 17 0.165823 1 Xe py 13973 13974 Vector 31 Occ=0.000000D+00 E= 3.040506D-01 13975 MO Center= -5.2D-14, 7.0D-15, -5.7D-15, r^2= 5.0D+00 13976 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13977 ----- ------------ --------------- ----- ------------ --------------- 13978 19 1.308037 1 Xe px 16 -1.180844 1 Xe px 13979 13 -0.473226 1 Xe px 20 0.263077 1 Xe py 13980 17 -0.237495 1 Xe py 10 -0.201169 1 Xe px 13981 13982 Vector 32 Occ=0.000000D+00 E= 4.332285D-01 13983 MO Center= 3.6D-14, 2.1D-14, 7.7D-15, r^2= 1.9D+00 13984 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13985 ----- ------------ --------------- ----- ------------ --------------- 13986 34 0.989070 1 Xe dxx 37 -0.783262 1 Xe dyy 13987 28 0.334856 1 Xe dxx 31 -0.265178 1 Xe dyy 13988 39 -0.205808 1 Xe dzz 35 -0.160604 1 Xe dxy 13989 13990 Vector 33 Occ=0.000000D+00 E= 4.332285D-01 13991 MO Center= -7.0D-15, 1.3D-14, -2.0D-14, r^2= 1.9D+00 13992 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13993 ----- ------------ --------------- ----- ------------ --------------- 13994 39 1.027526 1 Xe dzz 37 -0.685356 1 Xe dyy 13995 33 0.347875 1 Xe dzz 34 -0.342170 1 Xe dxx 13996 31 -0.232032 1 Xe dyy 13997 13998 Vector 34 Occ=0.000000D+00 E= 4.332285D-01 13999 MO Center= 1.2D-16, -8.1D-15, 6.6D-15, r^2= 1.9D+00 14000 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14001 ----- ------------ --------------- ----- ------------ --------------- 14002 35 1.510917 1 Xe dxy 38 0.744045 1 Xe dyz 14003 36 -0.648110 1 Xe dxz 29 0.511530 1 Xe dxy 14004 32 0.251901 1 Xe dyz 30 -0.219422 1 Xe dxz 14005 23 -0.180911 1 Xe dxy 14006 14007 Vector 35 Occ=0.000000D+00 E= 4.332285D-01 14008 MO Center= -8.4D-16, 1.7D-15, 1.5D-15, r^2= 1.9D+00 14009 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14010 ----- ------------ --------------- ----- ------------ --------------- 14011 38 1.577673 1 Xe dyz 35 -0.875190 1 Xe dxy 14012 32 0.534131 1 Xe dyz 29 -0.296301 1 Xe dxy 14013 36 -0.220362 1 Xe dxz 26 -0.188905 1 Xe dyz 14014 14015 Vector 36 Occ=0.000000D+00 E= 4.332285D-01 14016 MO Center= 2.5D-15, -2.6D-16, -2.2D-15, r^2= 1.9D+00 14017 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14018 ----- ------------ --------------- ----- ------------ --------------- 14019 36 1.683995 1 Xe dxz 30 0.570127 1 Xe dxz 14020 38 0.493264 1 Xe dyz 35 0.467631 1 Xe dxy 14021 24 -0.201635 1 Xe dxz 32 0.166998 1 Xe dyz 14022 29 0.158319 1 Xe dxy 14023 14024 Vector 37 Occ=0.000000D+00 E= 1.353776D+00 14025 MO Center= 1.9D-17, 1.2D-17, 2.2D-16, r^2= 2.7D+00 14026 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14027 ----- ------------ --------------- ----- ------------ --------------- 14028 6 5.715139 1 Xe s 34 -2.750435 1 Xe dxx 14029 37 -2.750435 1 Xe dyy 39 -2.750435 1 Xe dzz 14030 28 1.664443 1 Xe dxx 31 1.664443 1 Xe dyy 14031 33 1.664443 1 Xe dzz 4 1.560346 1 Xe s 14032 5 -1.559727 1 Xe s 14033 14034 14035 Task times cpu: 2.3s wall: 2.3s 14036 14037 14038 NWChem Input Module 14039 ------------------- 14040 14041 14042 14043 NWChem DFT Module 14044 ----------------- 14045 14046 14047 14048 14049 Summary of "ao basis" -> "ao basis" (cartesian) 14050 ------------------------------------------------------------------------------ 14051 Tag Description Shells Functions and Types 14052 ---------------- ------------------------------ ------ --------------------- 14053 Xe user specified 14 39 6s5p3d 14054 14055 14056 Caching 1-el integrals 14057 14058 General Information 14059 ------------------- 14060 SCF calculation type: DFT 14061 Wavefunction type: closed shell. 14062 No. of atoms : 1 14063 No. of electrons : 54 14064 Alpha electrons : 27 14065 Beta electrons : 27 14066 Charge : 0 14067 Spin multiplicity: 1 14068 Use of symmetry is: off; symmetry adaption is: off 14069 Maximum number of iterations: 30 14070 AO basis - number of functions: 39 14071 number of shells: 14 14072 Convergence on energy requested: 1.00D-06 14073 Convergence on density requested: 1.00D-05 14074 Convergence on gradient requested: 5.00D-04 14075 14076 XC Information 14077 -------------- 14078 Slater Exchange Functional 1.000 local 14079 VWN V Correlation Functional 1.000 local 14080 14081 Grid Information 14082 ---------------- 14083 Grid used for XC integration: medium 14084 Radial quadrature: Mura-Knowles 14085 Angular quadrature: Lebedev. 14086 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 14087 --- ---------- --------- --------- --------- 14088 Xe 1.40 123 6.0 590 14089 Grid pruning is: on 14090 Number of quadrature shells: 123 14091 Spatial weights used: Erf1 14092 14093 Convergence Information 14094 ----------------------- 14095 Convergence aids based upon iterative change in 14096 total energy or number of iterations. 14097 Levelshifting, if invoked, occurs when the 14098 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 14099 DIIS, if invoked, will attempt to extrapolate 14100 using up to (NFOCK): 10 stored Fock matrices. 14101 14102 Damping( 0%) Levelshifting(0.5) DIIS 14103 --------------- ------------------- --------------- 14104 dE on: start ASAP start 14105 dE off: 2 iters 30 iters 30 iters 14106 14107 14108 Screening Tolerance Information 14109 ------------------------------- 14110 Density screening/tol_rho: 1.00D-10 14111 AO Gaussian exp screening on grid/accAOfunc: 14 14112 CD Gaussian exp screening on grid/accCDfunc: 20 14113 XC Gaussian exp screening on grid/accXCfunc: 20 14114 Schwarz screening/accCoul: 1.00D-08 14115 14116 ================================== 14117 === Current Density Functional === 14118 ================================== 14119 14120 1.00000000 Hartree-Fock Exchange 14121 1.00000000 VWN5 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) 14122 14123 Superposition of Atomic Density Guess 14124 ------------------------------------- 14125 14126 Sum of atomic energies: -7231.25406038 14127 14128 Non-variational initial energy 14129 ------------------------------ 14130 14131 Total energy = -7231.254059 14132 1-e energy = -9930.471514 14133 2-e energy = 2699.217456 14134 HOMO = -0.458186 14135 LUMO = 0.296206 14136 14137 Time after variat. SCF: 77.0 14138 Time prior to 1st pass: 77.0 14139 14140 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 14141 Record size in doubles = 12289 No. of grid_pts per rec = 3070 14142 Max. records in memory = 8 Max. recs in file = 253312716 14143 14144 14145 Memory utilization after 1st SCF pass: 14146 Heap Space remaining (MW): 13.00 13002926 14147 Stack Space remaining (MW): 13.11 13106904 14148 14149 convergence iter energy DeltaE RMS-Dens Diis-err time 14150 ---------------- ----- ----------------- --------- --------- --------- ------ 14151 d= 0,ls=0.0,diis 1 -7236.4627224674 -7.24D+03 5.77D-03 1.01D-02 77.4 14152 d= 0,ls=0.0,diis 2 -7236.4638700226 -1.15D-03 8.72D-04 5.28D-04 77.7 14153 d= 0,ls=0.0,diis 3 -7236.4639063257 -3.63D-05 1.49D-04 2.80D-06 78.1 14154 d= 0,ls=0.0,diis 4 -7236.4639066945 -3.69D-07 1.10D-05 1.61D-08 78.5 14155 d= 0,ls=0.0,diis 5 -7236.4639066968 -2.34D-09 6.21D-07 1.10D-10 78.8 14156 14157 14158 Total DFT energy = -7236.463906696797 14159 One electron energy = -9932.496481942633 14160 Coulomb energy = 2880.160712586623 14161 Exchange-Corr. energy = -184.128137340787 14162 Nuclear repulsion energy = 0.000000000000 14163 14164 Numeric. integr. density = 54.000000032108 14165 14166 Total iterative time = 1.9s 14167 14168 14169 14170 DFT Final Molecular Orbital Analysis 14171 ------------------------------------ 14172 14173 Vector 17 Occ=2.000000D+00 E=-6.079209D+00 14174 MO Center= -3.4D-17, 7.5D-16, 7.3D-17, r^2= 1.9D-01 14175 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14176 ----- ------------ --------------- ----- ------------ --------------- 14177 14 1.179679 1 Xe py 11 0.722307 1 Xe py 14178 8 -0.211440 1 Xe py 14179 14180 Vector 18 Occ=2.000000D+00 E=-6.079209D+00 14181 MO Center= 1.2D-17, -5.0D-16, 1.1D-16, r^2= 1.9D-01 14182 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14183 ----- ------------ --------------- ----- ------------ --------------- 14184 15 1.000315 1 Xe pz 13 -0.646312 1 Xe px 14185 12 0.612484 1 Xe pz 10 -0.395731 1 Xe px 14186 9 -0.179292 1 Xe pz 14187 14188 Vector 19 Occ=2.000000D+00 E=-2.843629D+00 14189 MO Center= 3.4D-16, 5.4D-16, -2.4D-16, r^2= 2.5D-01 14190 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14191 ----- ------------ --------------- ----- ------------ --------------- 14192 32 1.154940 1 Xe dyz 28 0.755933 1 Xe dxx 14193 29 0.590518 1 Xe dxy 31 -0.527358 1 Xe dyy 14194 26 -0.459255 1 Xe dyz 22 -0.300592 1 Xe dxx 14195 23 -0.234816 1 Xe dxy 33 -0.228575 1 Xe dzz 14196 25 0.209701 1 Xe dyy 14197 14198 Vector 20 Occ=2.000000D+00 E=-2.843629D+00 14199 MO Center= 2.6D-16, 1.2D-16, 8.2D-17, r^2= 2.5D-01 14200 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14201 ----- ------------ --------------- ----- ------------ --------------- 14202 29 1.396496 1 Xe dxy 30 -0.964317 1 Xe dxz 14203 23 -0.555308 1 Xe dxy 31 0.414950 1 Xe dyy 14204 24 0.383455 1 Xe dxz 28 -0.343388 1 Xe dxx 14205 25 -0.165002 1 Xe dyy 14206 14207 Vector 21 Occ=2.000000D+00 E=-2.843629D+00 14208 MO Center= 1.3D-16, -6.0D-17, -2.3D-16, r^2= 2.5D-01 14209 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14210 ----- ------------ --------------- ----- ------------ --------------- 14211 32 0.912658 1 Xe dyz 30 0.890465 1 Xe dxz 14212 31 0.776516 1 Xe dyy 33 -0.486303 1 Xe dzz 14213 26 -0.362913 1 Xe dyz 24 -0.354088 1 Xe dxz 14214 25 -0.308777 1 Xe dyy 28 -0.290213 1 Xe dxx 14215 27 0.193375 1 Xe dzz 14216 14217 Vector 22 Occ=2.000000D+00 E=-2.843629D+00 14218 MO Center= -5.6D-17, -1.3D-16, -1.2D-16, r^2= 2.5D-01 14219 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14220 ----- ------------ --------------- ----- ------------ --------------- 14221 30 1.269810 1 Xe dxz 29 1.070576 1 Xe dxy 14222 32 -0.832112 1 Xe dyz 24 -0.504932 1 Xe dxz 14223 23 -0.425708 1 Xe dxy 26 0.330884 1 Xe dyz 14224 14225 Vector 23 Occ=2.000000D+00 E=-2.843629D+00 14226 MO Center= 4.1D-16, -2.4D-16, 2.3D-16, r^2= 2.5D-01 14227 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14228 ----- ------------ --------------- ----- ------------ --------------- 14229 33 0.932464 1 Xe dzz 32 0.781861 1 Xe dyz 14230 28 -0.617623 1 Xe dxx 30 0.388483 1 Xe dxz 14231 27 -0.370789 1 Xe dzz 31 -0.314841 1 Xe dyy 14232 26 -0.310902 1 Xe dyz 22 0.245594 1 Xe dxx 14233 29 0.167951 1 Xe dxy 24 -0.154478 1 Xe dxz 14234 14235 Vector 24 Occ=2.000000D+00 E=-9.963876D-01 14236 MO Center= -1.4D-15, -5.2D-15, 1.9D-15, r^2= 1.2D+00 14237 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14238 ----- ------------ --------------- ----- ------------ --------------- 14239 5 0.696801 1 Xe s 4 0.522465 1 Xe s 14240 6 -0.473636 1 Xe s 3 -0.275084 1 Xe s 14241 14242 Vector 25 Occ=2.000000D+00 E=-5.048812D-01 14243 MO Center= -1.4D-16, -3.4D-15, -1.1D-15, r^2= 1.7D+00 14244 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14245 ----- ------------ --------------- ----- ------------ --------------- 14246 16 0.921913 1 Xe px 13 0.544833 1 Xe px 14247 10 0.244401 1 Xe px 18 0.228256 1 Xe pz 14248 19 0.221427 1 Xe px 14249 14250 Vector 26 Occ=2.000000D+00 E=-5.048812D-01 14251 MO Center= -1.6D-15, 3.3D-15, 5.0D-15, r^2= 1.7D+00 14252 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14253 ----- ------------ --------------- ----- ------------ --------------- 14254 17 0.945796 1 Xe py 14 0.558947 1 Xe py 14255 11 0.250732 1 Xe py 20 0.227163 1 Xe py 14256 14257 Vector 27 Occ=2.000000D+00 E=-5.048812D-01 14258 MO Center= 3.9D-15, -5.1D-15, -1.4D-14, r^2= 1.7D+00 14259 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14260 ----- ------------ --------------- ----- ------------ --------------- 14261 18 0.917859 1 Xe pz 15 0.542437 1 Xe pz 14262 12 0.243326 1 Xe pz 16 -0.229856 1 Xe px 14263 21 0.220453 1 Xe pz 14264 14265 Vector 28 Occ=0.000000D+00 E= 2.625561D-01 14266 MO Center= -6.0D-14, -8.3D-14, 3.8D-14, r^2= 4.3D+00 14267 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14268 ----- ------------ --------------- ----- ------------ --------------- 14269 6 5.155054 1 Xe s 5 1.709561 1 Xe s 14270 34 -1.329296 1 Xe dxx 37 -1.329296 1 Xe dyy 14271 39 -1.329296 1 Xe dzz 4 0.762148 1 Xe s 14272 28 0.704120 1 Xe dxx 31 0.704120 1 Xe dyy 14273 33 0.704120 1 Xe dzz 3 -0.386473 1 Xe s 14274 14275 Vector 29 Occ=0.000000D+00 E= 3.040506D-01 14276 MO Center= -1.1D-15, 6.2D-15, 2.3D-14, r^2= 5.0D+00 14277 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14278 ----- ------------ --------------- ----- ------------ --------------- 14279 21 1.136948 1 Xe pz 18 -1.026392 1 Xe pz 14280 20 0.708564 1 Xe py 17 -0.639663 1 Xe py 14281 15 -0.411329 1 Xe pz 14 -0.256347 1 Xe py 14282 12 -0.174856 1 Xe pz 14283 14284 Vector 30 Occ=0.000000D+00 E= 3.040506D-01 14285 MO Center= -1.3D-14, 8.1D-14, -4.2D-14, r^2= 5.0D+00 14286 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14287 ----- ------------ --------------- ----- ------------ --------------- 14288 20 1.126521 1 Xe py 17 -1.016979 1 Xe py 14289 21 -0.691513 1 Xe pz 18 0.624271 1 Xe pz 14290 14 -0.407557 1 Xe py 15 0.250178 1 Xe pz 14291 19 -0.224349 1 Xe px 16 0.202533 1 Xe px 14292 11 -0.173253 1 Xe py 14293 14294 Vector 31 Occ=0.000000D+00 E= 3.040506D-01 14295 MO Center= 7.4D-14, 1.2D-14, -3.6D-15, r^2= 5.0D+00 14296 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14297 ----- ------------ --------------- ----- ------------ --------------- 14298 19 1.320751 1 Xe px 16 -1.192321 1 Xe px 14299 13 -0.477826 1 Xe px 10 -0.203124 1 Xe px 14300 21 -0.163496 1 Xe pz 20 0.162668 1 Xe py 14301 14302 Vector 32 Occ=0.000000D+00 E= 4.332285D-01 14303 MO Center= 1.6D-15, -1.9D-15, -3.3D-15, r^2= 1.9D+00 14304 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14305 ----- ------------ --------------- ----- ------------ --------------- 14306 37 0.915215 1 Xe dyy 39 -0.865568 1 Xe dzz 14307 31 0.309852 1 Xe dyy 38 -0.303771 1 Xe dyz 14308 33 -0.293044 1 Xe dzz 36 0.181162 1 Xe dxz 14309 14310 Vector 33 Occ=0.000000D+00 E= 4.332285D-01 14311 MO Center= -4.2D-15, -2.8D-15, -2.8D-15, r^2= 1.9D+00 14312 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14313 ----- ------------ --------------- ----- ------------ --------------- 14314 34 1.029334 1 Xe dxx 39 -0.530666 1 Xe dzz 14315 37 -0.498667 1 Xe dyy 28 0.348487 1 Xe dxx 14316 38 -0.336469 1 Xe dyz 33 -0.179660 1 Xe dzz 14317 31 -0.168827 1 Xe dyy 14318 14319 Vector 34 Occ=0.000000D+00 E= 4.332285D-01 14320 MO Center= 2.3D-16, 1.3D-15, 2.7D-16, r^2= 1.9D+00 14321 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14322 ----- ------------ --------------- ----- ------------ --------------- 14323 35 1.694195 1 Xe dxy 38 -0.576937 1 Xe dyz 14324 29 0.573580 1 Xe dxy 36 0.218813 1 Xe dxz 14325 23 -0.202856 1 Xe dxy 32 -0.195325 1 Xe dyz 14326 14327 Vector 35 Occ=0.000000D+00 E= 4.332285D-01 14328 MO Center= 1.9D-15, -1.8D-15, 4.5D-17, r^2= 1.9D+00 14329 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14330 ----- ------------ --------------- ----- ------------ --------------- 14331 38 1.440644 1 Xe dyz 36 -0.803957 1 Xe dxz 14332 35 0.642591 1 Xe dxy 32 0.487739 1 Xe dyz 14333 30 -0.272185 1 Xe dxz 39 -0.237687 1 Xe dzz 14334 29 0.217553 1 Xe dxy 26 -0.172497 1 Xe dyz 14335 14336 Vector 36 Occ=0.000000D+00 E= 4.332285D-01 14337 MO Center= -1.4D-15, -7.4D-16, -6.8D-16, r^2= 1.9D+00 14338 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14339 ----- ------------ --------------- ----- ------------ --------------- 14340 36 1.605361 1 Xe dxz 38 0.831071 1 Xe dyz 14341 30 0.543505 1 Xe dxz 32 0.281364 1 Xe dyz 14342 24 -0.192220 1 Xe dxz 14343 14344 Vector 37 Occ=0.000000D+00 E= 1.353776D+00 14345 MO Center= 2.6D-16, -2.7D-16, -1.5D-17, r^2= 2.7D+00 14346 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14347 ----- ------------ --------------- ----- ------------ --------------- 14348 6 5.715139 1 Xe s 34 -2.750435 1 Xe dxx 14349 37 -2.750435 1 Xe dyy 39 -2.750435 1 Xe dzz 14350 28 1.664443 1 Xe dxx 31 1.664443 1 Xe dyy 14351 33 1.664443 1 Xe dzz 4 1.560346 1 Xe s 14352 5 -1.559727 1 Xe s 14353 14354 14355 Task times cpu: 2.3s wall: 2.3s 14356 14357 14358 NWChem Input Module 14359 ------------------- 14360 14361 14362 14363 NWChem DFT Module 14364 ----------------- 14365 14366 14367 14368 14369 Summary of "ao basis" -> "ao basis" (cartesian) 14370 ------------------------------------------------------------------------------ 14371 Tag Description Shells Functions and Types 14372 ---------------- ------------------------------ ------ --------------------- 14373 Xe user specified 14 39 6s5p3d 14374 14375 14376 Caching 1-el integrals 14377 14378 General Information 14379 ------------------- 14380 SCF calculation type: DFT 14381 Wavefunction type: closed shell. 14382 No. of atoms : 1 14383 No. of electrons : 54 14384 Alpha electrons : 27 14385 Beta electrons : 27 14386 Charge : 0 14387 Spin multiplicity: 1 14388 Use of symmetry is: off; symmetry adaption is: off 14389 Maximum number of iterations: 30 14390 AO basis - number of functions: 39 14391 number of shells: 14 14392 Convergence on energy requested: 1.00D-06 14393 Convergence on density requested: 1.00D-05 14394 Convergence on gradient requested: 5.00D-04 14395 14396 XC Information 14397 -------------- 14398 Slater Exchange Functional 1.000 local 14399 VWN V Correlation Functional 1.000 local 14400 14401 Grid Information 14402 ---------------- 14403 Grid used for XC integration: medium 14404 Radial quadrature: Mura-Knowles 14405 Angular quadrature: Lebedev. 14406 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 14407 --- ---------- --------- --------- --------- 14408 Xe 1.40 123 6.0 590 14409 Grid pruning is: on 14410 Number of quadrature shells: 123 14411 Spatial weights used: Erf1 14412 14413 Convergence Information 14414 ----------------------- 14415 Convergence aids based upon iterative change in 14416 total energy or number of iterations. 14417 Levelshifting, if invoked, occurs when the 14418 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 14419 DIIS, if invoked, will attempt to extrapolate 14420 using up to (NFOCK): 10 stored Fock matrices. 14421 14422 Damping( 0%) Levelshifting(0.5) DIIS 14423 --------------- ------------------- --------------- 14424 dE on: start ASAP start 14425 dE off: 2 iters 30 iters 30 iters 14426 14427 14428 Screening Tolerance Information 14429 ------------------------------- 14430 Density screening/tol_rho: 1.00D-10 14431 AO Gaussian exp screening on grid/accAOfunc: 14 14432 CD Gaussian exp screening on grid/accCDfunc: 20 14433 XC Gaussian exp screening on grid/accXCfunc: 20 14434 Schwarz screening/accCoul: 1.00D-08 14435 14436 ================================== 14437 === Current Density Functional === 14438 ================================== 14439 14440 1.00000000 Hartree-Fock Exchange 14441 1.00000000 PW91 LDA Correlation (JP Perdew, Y Wang, Phys.Rev.B 45, 13244 (1992) doi:10.1103/PhysRevB.45.13244) 14442 14443 Superposition of Atomic Density Guess 14444 ------------------------------------- 14445 14446 Sum of atomic energies: -7231.25406038 14447 14448 Non-variational initial energy 14449 ------------------------------ 14450 14451 Total energy = -7231.254059 14452 1-e energy = -9930.471514 14453 2-e energy = 2699.217456 14454 HOMO = -0.458186 14455 LUMO = 0.296206 14456 14457 Time after variat. SCF: 79.2 14458 Time prior to 1st pass: 79.2 14459 14460 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 14461 Record size in doubles = 12289 No. of grid_pts per rec = 3070 14462 Max. records in memory = 8 Max. recs in file = 253312716 14463 14464 14465 Memory utilization after 1st SCF pass: 14466 Heap Space remaining (MW): 13.00 13002926 14467 Stack Space remaining (MW): 13.11 13106904 14468 14469 convergence iter energy DeltaE RMS-Dens Diis-err time 14470 ---------------- ----- ----------------- --------- --------- --------- ------ 14471 d= 0,ls=0.0,diis 1 -7236.4407814583 -7.24D+03 5.72D-03 1.00D-02 79.6 14472 d= 0,ls=0.0,diis 2 -7236.4419047351 -1.12D-03 8.64D-04 5.17D-04 80.0 14473 d= 0,ls=0.0,diis 3 -7236.4419403505 -3.56D-05 1.47D-04 2.71D-06 80.4 14474 d= 0,ls=0.0,diis 4 -7236.4419407098 -3.59D-07 1.09D-05 1.61D-08 80.7 14475 d= 0,ls=0.0,diis 5 -7236.4419407121 -2.31D-09 6.20D-07 1.08D-10 81.1 14476 14477 14478 Total DFT energy = -7236.441940712069 14479 One electron energy = -9932.479403657318 14480 Coulomb energy = 2880.143145951855 14481 Exchange-Corr. energy = -184.105683006605 14482 Nuclear repulsion energy = 0.000000000000 14483 14484 Numeric. integr. density = 54.000000032164 14485 14486 Total iterative time = 1.9s 14487 14488 14489 14490 DFT Final Molecular Orbital Analysis 14491 ------------------------------------ 14492 14493 Vector 17 Occ=2.000000D+00 E=-6.079005D+00 14494 MO Center= 1.7D-16, 8.4D-16, 2.0D-17, r^2= 1.9D-01 14495 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14496 ----- ------------ --------------- ----- ------------ --------------- 14497 14 0.831835 1 Xe py 13 0.721427 1 Xe px 14498 11 0.509325 1 Xe py 15 -0.454112 1 Xe pz 14499 10 0.441723 1 Xe px 12 -0.278048 1 Xe pz 14500 14501 Vector 18 Occ=2.000000D+00 E=-6.079005D+00 14502 MO Center= -1.7D-16, -7.3D-16, 3.1D-16, r^2= 1.9D-01 14503 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14504 ----- ------------ --------------- ----- ------------ --------------- 14505 15 1.081720 1 Xe pz 12 0.662327 1 Xe pz 14506 14 0.482771 1 Xe py 11 0.295596 1 Xe py 14507 9 -0.193882 1 Xe pz 14508 14509 Vector 19 Occ=2.000000D+00 E=-2.843434D+00 14510 MO Center= 1.5D-17, 6.8D-17, -5.2D-16, r^2= 2.5D-01 14511 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14512 ----- ------------ --------------- ----- ------------ --------------- 14513 33 1.061091 1 Xe dzz 31 -0.545114 1 Xe dyy 14514 28 -0.515977 1 Xe dxx 27 -0.421935 1 Xe dzz 14515 29 0.317501 1 Xe dxy 25 0.216761 1 Xe dyy 14516 22 0.205175 1 Xe dxx 14517 14518 Vector 20 Occ=2.000000D+00 E=-2.843434D+00 14519 MO Center= -5.6D-17, -1.9D-16, -1.9D-16, r^2= 2.5D-01 14520 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14521 ----- ------------ --------------- ----- ------------ --------------- 14522 29 1.767131 1 Xe dxy 23 -0.702687 1 Xe dxy 14523 30 0.490217 1 Xe dxz 24 -0.194931 1 Xe dxz 14524 33 -0.188380 1 Xe dzz 14525 14526 Vector 21 Occ=2.000000D+00 E=-2.843434D+00 14527 MO Center= -4.4D-17, 2.6D-16, -4.0D-16, r^2= 2.5D-01 14528 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14529 ----- ------------ --------------- ----- ------------ --------------- 14530 32 1.837821 1 Xe dyz 26 -0.730797 1 Xe dyz 14531 30 -0.314177 1 Xe dxz 14532 14533 Vector 22 Occ=2.000000D+00 E=-2.843434D+00 14534 MO Center= 1.4D-16, 4.4D-17, 1.3D-16, r^2= 2.5D-01 14535 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14536 ----- ------------ --------------- ----- ------------ --------------- 14537 30 1.767303 1 Xe dxz 24 -0.702755 1 Xe dxz 14538 29 -0.513232 1 Xe dxy 32 0.283465 1 Xe dyz 14539 23 0.204083 1 Xe dxy 14540 14541 Vector 23 Occ=2.000000D+00 E=-2.843434D+00 14542 MO Center= -2.2D-16, -9.0D-16, 1.9D-17, r^2= 2.5D-01 14543 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14544 ----- ------------ --------------- ----- ------------ --------------- 14545 28 0.942314 1 Xe dxx 31 -0.914596 1 Xe dyy 14546 22 -0.374705 1 Xe dxx 25 0.363682 1 Xe dyy 14547 30 0.154098 1 Xe dxz 14548 14549 Vector 24 Occ=2.000000D+00 E=-9.962624D-01 14550 MO Center= -3.0D-15, -3.5D-15, 1.7D-16, r^2= 1.2D+00 14551 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14552 ----- ------------ --------------- ----- ------------ --------------- 14553 5 0.696636 1 Xe s 4 0.522423 1 Xe s 14554 6 -0.473919 1 Xe s 3 -0.275049 1 Xe s 14555 14556 Vector 25 Occ=2.000000D+00 E=-5.047998D-01 14557 MO Center= 1.6D-15, 2.5D-16, -4.4D-15, r^2= 1.7D+00 14558 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14559 ----- ------------ --------------- ----- ------------ --------------- 14560 18 0.716867 1 Xe pz 16 -0.623339 1 Xe px 14561 15 0.423682 1 Xe pz 13 -0.368405 1 Xe px 14562 12 0.190056 1 Xe pz 21 0.172363 1 Xe pz 14563 10 -0.165260 1 Xe px 14564 14565 Vector 26 Occ=2.000000D+00 E=-5.047998D-01 14566 MO Center= 4.0D-16, -2.8D-15, 1.2D-15, r^2= 1.7D+00 14567 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14568 ----- ------------ --------------- ----- ------------ --------------- 14569 16 0.716260 1 Xe px 18 0.622783 1 Xe pz 14570 13 0.423323 1 Xe px 15 0.368076 1 Xe pz 14571 10 0.189895 1 Xe px 19 0.172217 1 Xe px 14572 12 0.165113 1 Xe pz 14573 14574 Vector 27 Occ=2.000000D+00 E=-5.047998D-01 14575 MO Center= 1.2D-15, 5.1D-15, -5.3D-16, r^2= 1.7D+00 14576 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14577 ----- ------------ --------------- ----- ------------ --------------- 14578 17 0.949150 1 Xe py 14 0.560966 1 Xe py 14579 11 0.251639 1 Xe py 20 0.228213 1 Xe py 14580 14581 Vector 28 Occ=0.000000D+00 E= 2.624928D-01 14582 MO Center= -3.7D-14, -5.4D-14, 2.4D-15, r^2= 4.3D+00 14583 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14584 ----- ------------ --------------- ----- ------------ --------------- 14585 6 5.155289 1 Xe s 5 1.709554 1 Xe s 14586 34 -1.329426 1 Xe dxx 37 -1.329426 1 Xe dyy 14587 39 -1.329426 1 Xe dzz 4 0.762231 1 Xe s 14588 28 0.704179 1 Xe dxx 31 0.704179 1 Xe dyy 14589 33 0.704179 1 Xe dzz 3 -0.386488 1 Xe s 14590 14591 Vector 29 Occ=0.000000D+00 E= 3.040306D-01 14592 MO Center= -1.4D-14, 4.8D-14, 1.3D-14, r^2= 5.0D+00 14593 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14594 ----- ------------ --------------- ----- ------------ --------------- 14595 20 1.292839 1 Xe py 17 -1.167290 1 Xe py 14596 14 -0.467822 1 Xe py 21 0.331256 1 Xe pz 14597 18 -0.299088 1 Xe pz 11 -0.198873 1 Xe py 14598 14599 Vector 30 Occ=0.000000D+00 E= 3.040306D-01 14600 MO Center= 1.3D-14, 6.0D-15, -2.7D-14, r^2= 5.0D+00 14601 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14602 ----- ------------ --------------- ----- ------------ --------------- 14603 21 1.164518 1 Xe pz 18 -1.051431 1 Xe pz 14604 19 -0.562238 1 Xe px 16 0.507638 1 Xe px 14605 15 -0.421388 1 Xe pz 20 -0.353934 1 Xe py 14606 17 0.319563 1 Xe py 13 0.203449 1 Xe px 14607 12 -0.179134 1 Xe pz 14608 14609 Vector 31 Occ=0.000000D+00 E= 3.040306D-01 14610 MO Center= 2.6D-14, -4.8D-14, -2.1D-15, r^2= 5.0D+00 14611 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14612 ----- ------------ --------------- ----- ------------ --------------- 14613 19 1.210393 1 Xe px 16 -1.092851 1 Xe px 14614 21 0.575890 1 Xe pz 18 -0.519965 1 Xe pz 14615 13 -0.437988 1 Xe px 15 -0.208389 1 Xe pz 14616 10 -0.186191 1 Xe px 14617 14618 Vector 32 Occ=0.000000D+00 E= 4.332723D-01 14619 MO Center= -1.5D-15, -8.6D-16, 3.1D-15, r^2= 1.9D+00 14620 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14621 ----- ------------ --------------- ----- ------------ --------------- 14622 39 0.971892 1 Xe dzz 37 -0.794953 1 Xe dyy 14623 33 0.329045 1 Xe dzz 36 -0.278873 1 Xe dxz 14624 31 -0.269140 1 Xe dyy 34 -0.176939 1 Xe dxx 14625 14626 Vector 33 Occ=0.000000D+00 E= 4.332723D-01 14627 MO Center= -8.9D-15, 3.7D-14, -1.2D-14, r^2= 1.9D+00 14628 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14629 ----- ------------ --------------- ----- ------------ --------------- 14630 35 1.687850 1 Xe dxy 29 0.571440 1 Xe dxy 14631 36 -0.547441 1 Xe dxz 38 -0.222627 1 Xe dyz 14632 23 -0.202099 1 Xe dxy 30 -0.185342 1 Xe dxz 14633 34 -0.183492 1 Xe dxx 14634 14635 Vector 34 Occ=0.000000D+00 E= 4.332723D-01 14636 MO Center= 1.3D-14, 3.8D-15, 2.4D-14, r^2= 1.9D+00 14637 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14638 ----- ------------ --------------- ----- ------------ --------------- 14639 36 1.651370 1 Xe dxz 30 0.559089 1 Xe dxz 14640 35 0.511814 1 Xe dxy 38 -0.463372 1 Xe dyz 14641 24 -0.197731 1 Xe dxz 37 -0.182443 1 Xe dyy 14642 29 0.173280 1 Xe dxy 32 -0.156880 1 Xe dyz 14643 14644 Vector 35 Occ=0.000000D+00 E= 4.332723D-01 14645 MO Center= 4.3D-15, 8.7D-15, 4.9D-15, r^2= 1.9D+00 14646 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14647 ----- ------------ --------------- ----- ------------ --------------- 14648 38 1.713178 1 Xe dyz 32 0.580015 1 Xe dyz 14649 35 0.389494 1 Xe dxy 36 0.303695 1 Xe dxz 14650 26 -0.205132 1 Xe dyz 37 -0.179389 1 Xe dyy 14651 34 0.174872 1 Xe dxx 14652 14653 Vector 36 Occ=0.000000D+00 E= 4.332723D-01 14654 MO Center= 6.0D-15, -2.8D-16, -1.4D-15, r^2= 1.9D+00 14655 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14656 ----- ------------ --------------- ----- ------------ --------------- 14657 34 1.000085 1 Xe dxx 37 -0.622563 1 Xe dyy 14658 39 -0.377522 1 Xe dzz 28 0.338590 1 Xe dxx 14659 36 -0.328276 1 Xe dxz 38 -0.317218 1 Xe dyz 14660 31 -0.210776 1 Xe dyy 35 0.188503 1 Xe dxy 14661 14662 Vector 37 Occ=0.000000D+00 E= 1.353817D+00 14663 MO Center= -5.1D-17, -2.2D-16, 2.4D-17, r^2= 2.7D+00 14664 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14665 ----- ------------ --------------- ----- ------------ --------------- 14666 6 5.714951 1 Xe s 34 -2.750405 1 Xe dxx 14667 37 -2.750405 1 Xe dyy 39 -2.750405 1 Xe dzz 14668 28 1.664534 1 Xe dxx 31 1.664534 1 Xe dyy 14669 33 1.664534 1 Xe dzz 4 1.560524 1 Xe s 14670 5 -1.559918 1 Xe s 14671 14672 14673 Task times cpu: 2.3s wall: 2.3s 14674 14675 14676 NWChem Input Module 14677 ------------------- 14678 14679 14680 14681 NWChem DFT Module 14682 ----------------- 14683 14684 14685 14686 14687 Summary of "ao basis" -> "ao basis" (cartesian) 14688 ------------------------------------------------------------------------------ 14689 Tag Description Shells Functions and Types 14690 ---------------- ------------------------------ ------ --------------------- 14691 Xe user specified 14 39 6s5p3d 14692 14693 14694 Caching 1-el integrals 14695 14696 General Information 14697 ------------------- 14698 SCF calculation type: DFT 14699 Wavefunction type: closed shell. 14700 No. of atoms : 1 14701 No. of electrons : 54 14702 Alpha electrons : 27 14703 Beta electrons : 27 14704 Charge : 0 14705 Spin multiplicity: 1 14706 Use of symmetry is: off; symmetry adaption is: off 14707 Maximum number of iterations: 30 14708 AO basis - number of functions: 39 14709 number of shells: 14 14710 Convergence on energy requested: 1.00D-06 14711 Convergence on density requested: 1.00D-05 14712 Convergence on gradient requested: 5.00D-04 14713 14714 XC Information 14715 -------------- 14716 Slater Exchange Functional 1.000 local 14717 VWN V Correlation Functional 1.000 local 14718 14719 Grid Information 14720 ---------------- 14721 Grid used for XC integration: medium 14722 Radial quadrature: Mura-Knowles 14723 Angular quadrature: Lebedev. 14724 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 14725 --- ---------- --------- --------- --------- 14726 Xe 1.40 123 6.0 590 14727 Grid pruning is: on 14728 Number of quadrature shells: 123 14729 Spatial weights used: Erf1 14730 14731 Convergence Information 14732 ----------------------- 14733 Convergence aids based upon iterative change in 14734 total energy or number of iterations. 14735 Levelshifting, if invoked, occurs when the 14736 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 14737 DIIS, if invoked, will attempt to extrapolate 14738 using up to (NFOCK): 10 stored Fock matrices. 14739 14740 Damping( 0%) Levelshifting(0.5) DIIS 14741 --------------- ------------------- --------------- 14742 dE on: start ASAP start 14743 dE off: 2 iters 30 iters 30 iters 14744 14745 14746 Screening Tolerance Information 14747 ------------------------------- 14748 Density screening/tol_rho: 1.00D-10 14749 AO Gaussian exp screening on grid/accAOfunc: 14 14750 CD Gaussian exp screening on grid/accCDfunc: 20 14751 XC Gaussian exp screening on grid/accXCfunc: 20 14752 Schwarz screening/accCoul: 1.00D-08 14753 14754 ================================== 14755 === Current Density Functional === 14756 ================================== 14757 14758 1.00000000 Hartree-Fock Exchange 14759 1.00000000 B97 Correlation (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) 14760 14761 Superposition of Atomic Density Guess 14762 ------------------------------------- 14763 14764 Sum of atomic energies: -7231.25406038 14765 14766 Non-variational initial energy 14767 ------------------------------ 14768 14769 Total energy = -7231.254059 14770 1-e energy = -9930.471514 14771 2-e energy = 2699.217456 14772 HOMO = -0.458186 14773 LUMO = 0.296206 14774 14775 Time after variat. SCF: 81.5 14776 Time prior to 1st pass: 81.5 14777 14778 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 14779 Record size in doubles = 12289 No. of grid_pts per rec = 3070 14780 Max. records in memory = 8 Max. recs in file = 253312716 14781 14782 14783 Memory utilization after 1st SCF pass: 14784 Heap Space remaining (MW): 13.00 13002926 14785 Stack Space remaining (MW): 13.11 13106904 14786 14787 convergence iter energy DeltaE RMS-Dens Diis-err time 14788 ---------------- ----- ----------------- --------- --------- --------- ------ 14789 d= 0,ls=0.0,diis 1 -7235.2267659381 -7.24D+03 4.85D-03 7.78D-03 81.9 14790 d= 0,ls=0.0,diis 2 -7235.2276777692 -9.12D-04 7.31D-04 3.90D-04 82.3 14791 d= 0,ls=0.0,diis 3 -7235.2277036060 -2.58D-05 1.43D-04 2.52D-06 82.7 14792 d= 0,ls=0.0,diis 4 -7235.2277039989 -3.93D-07 1.58D-05 4.58D-08 83.1 14793 d= 0,ls=0.0,diis 5 -7235.2277040052 -6.29D-09 8.98D-07 1.85D-10 83.5 14794 14795 14796 Total DFT energy = -7235.227704005164 14797 One electron energy = -9932.246194707499 14798 Coulomb energy = 2879.900434869321 14799 Exchange-Corr. energy = -182.881944166986 14800 Nuclear repulsion energy = 0.000000000000 14801 14802 Numeric. integr. density = 54.000000032454 14803 14804 Total iterative time = 2.0s 14805 14806 14807 14808 DFT Final Molecular Orbital Analysis 14809 ------------------------------------ 14810 14811 Vector 17 Occ=2.000000D+00 E=-6.059492D+00 14812 MO Center= 2.1D-16, 1.1D-16, -8.3D-17, r^2= 1.9D-01 14813 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14814 ----- ------------ --------------- ----- ------------ --------------- 14815 14 1.115117 1 Xe py 11 0.683086 1 Xe py 14816 13 0.312832 1 Xe px 15 -0.276430 1 Xe pz 14817 8 -0.200010 1 Xe py 10 0.191631 1 Xe px 14818 12 -0.169333 1 Xe pz 14819 14820 Vector 18 Occ=2.000000D+00 E=-6.059492D+00 14821 MO Center= 3.5D-16, -3.2D-16, -8.7D-17, r^2= 1.9D-01 14822 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14823 ----- ------------ --------------- ----- ------------ --------------- 14824 13 1.148582 1 Xe px 10 0.703586 1 Xe px 14825 14 -0.309965 1 Xe py 7 -0.206012 1 Xe px 14826 11 -0.189875 1 Xe py 14827 14828 Vector 19 Occ=2.000000D+00 E=-2.828065D+00 14829 MO Center= -3.0D-16, -3.1D-17, 4.6D-17, r^2= 2.5D-01 14830 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14831 ----- ------------ --------------- ----- ------------ --------------- 14832 28 0.929908 1 Xe dxx 33 -0.789879 1 Xe dzz 14833 30 0.586938 1 Xe dxz 22 -0.369889 1 Xe dxx 14834 32 -0.342336 1 Xe dyz 27 0.314190 1 Xe dzz 14835 24 -0.233466 1 Xe dxz 14836 14837 Vector 20 Occ=2.000000D+00 E=-2.828065D+00 14838 MO Center= -7.2D-17, 3.4D-16, -3.5D-17, r^2= 2.5D-01 14839 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14840 ----- ------------ --------------- ----- ------------ --------------- 14841 31 0.969134 1 Xe dyy 29 -0.599890 1 Xe dxy 14842 33 -0.552850 1 Xe dzz 32 -0.533894 1 Xe dyz 14843 28 -0.416284 1 Xe dxx 25 -0.385492 1 Xe dyy 14844 23 0.238618 1 Xe dxy 27 0.219907 1 Xe dzz 14845 26 0.212367 1 Xe dyz 22 0.165585 1 Xe dxx 14846 14847 Vector 21 Occ=2.000000D+00 E=-2.828065D+00 14848 MO Center= -3.3D-16, 1.4D-16, -1.1D-16, r^2= 2.5D-01 14849 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14850 ----- ------------ --------------- ----- ------------ --------------- 14851 30 1.521258 1 Xe dxz 32 -0.772552 1 Xe dyz 14852 24 -0.605111 1 Xe dxz 33 0.417648 1 Xe dzz 14853 26 0.307298 1 Xe dyz 28 -0.295013 1 Xe dxx 14854 27 -0.166128 1 Xe dzz 29 0.158854 1 Xe dxy 14855 14856 Vector 22 Occ=2.000000D+00 E=-2.828065D+00 14857 MO Center= 7.5D-17, 1.0D-16, 2.6D-17, r^2= 2.5D-01 14858 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14859 ----- ------------ --------------- ----- ------------ --------------- 14860 29 1.457553 1 Xe dxy 32 -0.957668 1 Xe dyz 14861 30 -0.618900 1 Xe dxz 23 -0.579771 1 Xe dxy 14862 26 0.380931 1 Xe dyz 24 0.246180 1 Xe dxz 14863 14864 Vector 23 Occ=2.000000D+00 E=-2.828065D+00 14865 MO Center= -3.3D-18, 2.2D-16, 1.0D-16, r^2= 2.5D-01 14866 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14867 ----- ------------ --------------- ----- ------------ --------------- 14868 32 1.254233 1 Xe dyz 29 0.984184 1 Xe dxy 14869 30 0.662922 1 Xe dxz 26 -0.498896 1 Xe dyz 14870 31 0.409928 1 Xe dyy 23 -0.391479 1 Xe dxy 14871 24 -0.263690 1 Xe dxz 33 -0.236566 1 Xe dzz 14872 28 -0.173361 1 Xe dxx 25 -0.163057 1 Xe dyy 14873 14874 Vector 24 Occ=2.000000D+00 E=-9.872353D-01 14875 MO Center= 1.3D-15, -2.0D-15, -5.2D-16, r^2= 1.2D+00 14876 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14877 ----- ------------ --------------- ----- ------------ --------------- 14878 5 0.694572 1 Xe s 4 0.522623 1 Xe s 14879 6 -0.477902 1 Xe s 3 -0.274795 1 Xe s 14880 14881 Vector 25 Occ=2.000000D+00 E=-4.961573D-01 14882 MO Center= 6.4D-15, -3.2D-15, -9.8D-16, r^2= 1.7D+00 14883 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14884 ----- ------------ --------------- ----- ------------ --------------- 14885 16 0.900385 1 Xe px 13 0.532762 1 Xe px 14886 10 0.239148 1 Xe px 17 0.229534 1 Xe py 14887 19 0.217677 1 Xe px 18 -0.193151 1 Xe pz 14888 14889 Vector 26 Occ=2.000000D+00 E=-4.961573D-01 14890 MO Center= 7.1D-16, 3.9D-15, -3.4D-17, r^2= 1.7D+00 14891 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14892 ----- ------------ --------------- ----- ------------ --------------- 14893 17 0.809686 1 Xe py 14 0.479094 1 Xe py 14894 18 -0.399679 1 Xe pz 16 -0.292151 1 Xe px 14895 15 -0.236492 1 Xe pz 11 0.215057 1 Xe py 14896 20 0.195749 1 Xe py 13 -0.172867 1 Xe px 14897 14898 Vector 27 Occ=2.000000D+00 E=-4.961573D-01 14899 MO Center= -1.9D-16, 1.3D-15, 7.7D-16, r^2= 1.7D+00 14900 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14901 ----- ------------ --------------- ----- ------------ --------------- 14902 18 0.838830 1 Xe pz 15 0.496339 1 Xe pz 14903 17 0.438645 1 Xe py 14 0.259548 1 Xe py 14904 12 0.222798 1 Xe pz 21 0.202795 1 Xe pz 14905 14906 Vector 28 Occ=0.000000D+00 E= 2.691665D-01 14907 MO Center= 3.0D-14, -2.7D-14, 1.3D-15, r^2= 4.3D+00 14908 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14909 ----- ------------ --------------- ----- ------------ --------------- 14910 6 5.151246 1 Xe s 5 1.713091 1 Xe s 14911 34 -1.327475 1 Xe dxx 37 -1.327475 1 Xe dyy 14912 39 -1.327475 1 Xe dzz 4 0.756729 1 Xe s 14913 28 0.700416 1 Xe dxx 31 0.700416 1 Xe dyy 14914 33 0.700416 1 Xe dzz 3 -0.386639 1 Xe s 14915 14916 Vector 29 Occ=0.000000D+00 E= 3.154397D-01 14917 MO Center= -8.7D-15, -2.1D-14, -4.4D-15, r^2= 5.0D+00 14918 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14919 ----- ------------ --------------- ----- ------------ --------------- 14920 20 1.338508 1 Xe py 17 -1.209414 1 Xe py 14921 14 -0.485150 1 Xe py 11 -0.206374 1 Xe py 14922 14923 Vector 30 Occ=0.000000D+00 E= 3.154397D-01 14924 MO Center= -3.3D-14, 4.6D-15, 1.7D-14, r^2= 5.0D+00 14925 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14926 ----- ------------ --------------- ----- ------------ --------------- 14927 19 1.071959 1 Xe px 16 -0.968573 1 Xe px 14928 21 -0.801927 1 Xe pz 18 0.724584 1 Xe pz 14929 13 -0.388538 1 Xe px 15 0.290663 1 Xe pz 14930 10 -0.165277 1 Xe px 14931 14932 Vector 31 Occ=0.000000D+00 E= 3.154397D-01 14933 MO Center= -5.9D-15, -2.4D-15, -1.3D-14, r^2= 5.0D+00 14934 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14935 ----- ------------ --------------- ----- ------------ --------------- 14936 21 1.072480 1 Xe pz 18 -0.969044 1 Xe pz 14937 19 0.803877 1 Xe px 16 -0.726346 1 Xe px 14938 15 -0.388727 1 Xe pz 13 -0.291370 1 Xe px 14939 12 -0.165357 1 Xe pz 14940 14941 Vector 32 Occ=0.000000D+00 E= 4.418406D-01 14942 MO Center= 6.9D-15, 4.5D-14, -1.5D-16, r^2= 1.9D+00 14943 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14944 ----- ------------ --------------- ----- ------------ --------------- 14945 37 -0.907681 1 Xe dyy 34 0.872767 1 Xe dxx 14946 35 -0.358408 1 Xe dxy 31 -0.307815 1 Xe dyy 14947 28 0.295975 1 Xe dxx 14948 14949 Vector 33 Occ=0.000000D+00 E= 4.418406D-01 14950 MO Center= 6.3D-16, 1.8D-15, -1.2D-15, r^2= 1.9D+00 14951 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14952 ----- ------------ --------------- ----- ------------ --------------- 14953 39 1.038729 1 Xe dzz 34 -0.571035 1 Xe dxx 14954 37 -0.467694 1 Xe dyy 33 0.352256 1 Xe dzz 14955 28 -0.193650 1 Xe dxx 35 -0.190569 1 Xe dxy 14956 31 -0.158605 1 Xe dyy 14957 14958 Vector 34 Occ=0.000000D+00 E= 4.418406D-01 14959 MO Center= 2.0D-15, -9.0D-16, 5.1D-17, r^2= 1.9D+00 14960 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14961 ----- ------------ --------------- ----- ------------ --------------- 14962 35 1.550807 1 Xe dxy 36 0.855096 1 Xe dxz 14963 29 0.525913 1 Xe dxy 30 0.289982 1 Xe dxz 14964 37 -0.234690 1 Xe dyy 23 -0.186090 1 Xe dxy 14965 14966 Vector 35 Occ=0.000000D+00 E= 4.418406D-01 14967 MO Center= -1.1D-15, -3.9D-16, 1.5D-16, r^2= 1.9D+00 14968 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14969 ----- ------------ --------------- ----- ------------ --------------- 14970 36 1.590769 1 Xe dxz 35 -0.852816 1 Xe dxy 14971 30 0.539465 1 Xe dxz 29 -0.289209 1 Xe dxy 14972 24 -0.190886 1 Xe dxz 38 0.169691 1 Xe dyz 14973 14974 Vector 36 Occ=0.000000D+00 E= 4.418406D-01 14975 MO Center= 2.2D-16, -9.2D-16, 3.1D-15, r^2= 1.9D+00 14976 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14977 ----- ------------ --------------- ----- ------------ --------------- 14978 38 1.809459 1 Xe dyz 32 0.613627 1 Xe dyz 14979 26 -0.217127 1 Xe dyz 14980 14981 Vector 37 Occ=0.000000D+00 E= 1.365357D+00 14982 MO Center= 1.2D-16, -1.7D-16, -1.6D-16, r^2= 2.7D+00 14983 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14984 ----- ------------ --------------- ----- ------------ --------------- 14985 6 5.715170 1 Xe s 34 -2.749687 1 Xe dxx 14986 37 -2.749687 1 Xe dyy 39 -2.749687 1 Xe dzz 14987 28 1.660505 1 Xe dxx 31 1.660505 1 Xe dyy 14988 33 1.660505 1 Xe dzz 4 1.552585 1 Xe s 14989 5 -1.556239 1 Xe s 14990 14991 14992 Task times cpu: 2.4s wall: 2.4s 14993 14994 14995 NWChem Input Module 14996 ------------------- 14997 14998 14999 15000 NWChem DFT Module 15001 ----------------- 15002 15003 15004 15005 15006 Summary of "ao basis" -> "ao basis" (cartesian) 15007 ------------------------------------------------------------------------------ 15008 Tag Description Shells Functions and Types 15009 ---------------- ------------------------------ ------ --------------------- 15010 Xe user specified 14 39 6s5p3d 15011 15012 15013 Caching 1-el integrals 15014 15015 General Information 15016 ------------------- 15017 SCF calculation type: DFT 15018 Wavefunction type: closed shell. 15019 No. of atoms : 1 15020 No. of electrons : 54 15021 Alpha electrons : 27 15022 Beta electrons : 27 15023 Charge : 0 15024 Spin multiplicity: 1 15025 Use of symmetry is: off; symmetry adaption is: off 15026 Maximum number of iterations: 30 15027 AO basis - number of functions: 39 15028 number of shells: 14 15029 Convergence on energy requested: 1.00D-06 15030 Convergence on density requested: 1.00D-05 15031 Convergence on gradient requested: 5.00D-04 15032 15033 XC Information 15034 -------------- 15035 Slater Exchange Functional 1.000 local 15036 VWN V Correlation Functional 1.000 local 15037 15038 Grid Information 15039 ---------------- 15040 Grid used for XC integration: medium 15041 Radial quadrature: Mura-Knowles 15042 Angular quadrature: Lebedev. 15043 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 15044 --- ---------- --------- --------- --------- 15045 Xe 1.40 123 6.0 590 15046 Grid pruning is: on 15047 Number of quadrature shells: 123 15048 Spatial weights used: Erf1 15049 15050 Convergence Information 15051 ----------------------- 15052 Convergence aids based upon iterative change in 15053 total energy or number of iterations. 15054 Levelshifting, if invoked, occurs when the 15055 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 15056 DIIS, if invoked, will attempt to extrapolate 15057 using up to (NFOCK): 10 stored Fock matrices. 15058 15059 Damping( 0%) Levelshifting(0.5) DIIS 15060 --------------- ------------------- --------------- 15061 dE on: start ASAP start 15062 dE off: 2 iters 30 iters 30 iters 15063 15064 15065 Screening Tolerance Information 15066 ------------------------------- 15067 Density screening/tol_rho: 1.00D-10 15068 AO Gaussian exp screening on grid/accAOfunc: 14 15069 CD Gaussian exp screening on grid/accCDfunc: 20 15070 XC Gaussian exp screening on grid/accXCfunc: 20 15071 Schwarz screening/accCoul: 1.00D-08 15072 15073 ================================== 15074 === Current Density Functional === 15075 ================================== 15076 15077 1.00000000 Hartree-Fock Exchange 15078 1.00000000 B97-1 Correlation (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) 15079 15080 Superposition of Atomic Density Guess 15081 ------------------------------------- 15082 15083 Sum of atomic energies: -7231.25406038 15084 15085 Non-variational initial energy 15086 ------------------------------ 15087 15088 Total energy = -7231.254059 15089 1-e energy = -9930.471514 15090 2-e energy = 2699.217456 15091 HOMO = -0.458186 15092 LUMO = 0.296206 15093 15094 Time after variat. SCF: 83.9 15095 Time prior to 1st pass: 83.9 15096 15097 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 15098 Record size in doubles = 12289 No. of grid_pts per rec = 3070 15099 Max. records in memory = 8 Max. recs in file = 253312716 15100 15101 15102 Memory utilization after 1st SCF pass: 15103 Heap Space remaining (MW): 13.00 13002926 15104 Stack Space remaining (MW): 13.11 13106904 15105 15106 convergence iter energy DeltaE RMS-Dens Diis-err time 15107 ---------------- ----- ----------------- --------- --------- --------- ------ 15108 d= 0,ls=0.0,diis 1 -7235.1677768871 -7.24D+03 4.88D-03 9.06D-03 84.3 15109 d= 0,ls=0.0,diis 2 -7235.1687202281 -9.43D-04 7.40D-04 3.96D-04 84.7 15110 d= 0,ls=0.0,diis 3 -7235.1687462792 -2.61D-05 1.48D-04 2.76D-06 85.1 15111 d= 0,ls=0.0,diis 4 -7235.1687467054 -4.26D-07 1.75D-05 6.05D-08 85.5 15112 d= 0,ls=0.0,diis 5 -7235.1687467135 -8.08D-09 9.67D-07 2.14D-10 85.9 15113 15114 15115 Total DFT energy = -7235.168746713496 15116 One electron energy = -9932.258160498925 15117 Coulomb energy = 2879.912323121182 15118 Exchange-Corr. energy = -182.822909335753 15119 Nuclear repulsion energy = 0.000000000000 15120 15121 Numeric. integr. density = 54.000000032346 15122 15123 Total iterative time = 2.0s 15124 15125 15126 15127 DFT Final Molecular Orbital Analysis 15128 ------------------------------------ 15129 15130 Vector 17 Occ=2.000000D+00 E=-6.058026D+00 15131 MO Center= -8.5D-16, 1.3D-16, -2.9D-16, r^2= 1.9D-01 15132 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15133 ----- ------------ --------------- ----- ------------ --------------- 15134 13 1.164973 1 Xe px 10 0.713676 1 Xe px 15135 15 -0.245883 1 Xe pz 7 -0.208975 1 Xe px 15136 12 -0.150631 1 Xe pz 15137 15138 Vector 18 Occ=2.000000D+00 E=-6.058026D+00 15139 MO Center= -1.9D-16, 2.9D-17, 5.1D-16, r^2= 1.9D-01 15140 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15141 ----- ------------ --------------- ----- ------------ --------------- 15142 15 1.001126 1 Xe pz 12 0.613302 1 Xe pz 15143 14 0.609615 1 Xe py 11 0.373457 1 Xe py 15144 13 0.209171 1 Xe px 9 -0.179584 1 Xe pz 15145 15146 Vector 19 Occ=2.000000D+00 E=-2.827263D+00 15147 MO Center= 6.2D-16, 8.7D-17, -9.2D-16, r^2= 2.5D-01 15148 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15149 ----- ------------ --------------- ----- ------------ --------------- 15150 33 1.040730 1 Xe dzz 28 -0.752770 1 Xe dxx 15151 27 -0.413989 1 Xe dzz 22 0.299443 1 Xe dxx 15152 31 -0.287960 1 Xe dyy 15153 15154 Vector 20 Occ=2.000000D+00 E=-2.827263D+00 15155 MO Center= 4.9D-16, -9.4D-16, 2.4D-16, r^2= 2.5D-01 15156 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15157 ----- ------------ --------------- ----- ------------ --------------- 15158 31 1.029566 1 Xe dyy 28 -0.754679 1 Xe dxx 15159 25 -0.409548 1 Xe dyy 22 0.300202 1 Xe dxx 15160 29 0.278321 1 Xe dxy 33 -0.274887 1 Xe dzz 15161 15162 Vector 21 Occ=2.000000D+00 E=-2.827263D+00 15163 MO Center= 4.3D-16, 1.8D-16, 6.0D-17, r^2= 2.5D-01 15164 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15165 ----- ------------ --------------- ----- ------------ --------------- 15166 29 1.824961 1 Xe dxy 23 -0.725947 1 Xe dxy 15167 32 0.262116 1 Xe dyz 15168 15169 Vector 22 Occ=2.000000D+00 E=-2.827263D+00 15170 MO Center= -1.6D-17, -2.1D-16, -3.1D-16, r^2= 2.5D-01 15171 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15172 ----- ------------ --------------- ----- ------------ --------------- 15173 32 1.729059 1 Xe dyz 26 -0.687798 1 Xe dyz 15174 30 0.646612 1 Xe dxz 29 -0.269313 1 Xe dxy 15175 24 -0.257214 1 Xe dxz 15176 15177 Vector 23 Occ=2.000000D+00 E=-2.827263D+00 15178 MO Center= 1.6D-16, -5.9D-17, -2.8D-16, r^2= 2.5D-01 15179 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15180 ----- ------------ --------------- ----- ------------ --------------- 15181 30 1.745158 1 Xe dxz 24 -0.694202 1 Xe dxz 15182 32 -0.655730 1 Xe dyz 26 0.260841 1 Xe dyz 15183 15184 Vector 24 Occ=2.000000D+00 E=-9.872484D-01 15185 MO Center= -1.0D-16, -2.1D-15, 3.2D-15, r^2= 1.2D+00 15186 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15187 ----- ------------ --------------- ----- ------------ --------------- 15188 5 0.694443 1 Xe s 4 0.523235 1 Xe s 15189 6 -0.478195 1 Xe s 3 -0.274842 1 Xe s 15190 15191 Vector 25 Occ=2.000000D+00 E=-4.961052D-01 15192 MO Center= -7.6D-15, 5.0D-15, -7.6D-16, r^2= 1.7D+00 15193 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15194 ----- ------------ --------------- ----- ------------ --------------- 15195 16 0.842256 1 Xe px 13 0.498370 1 Xe px 15196 17 -0.430573 1 Xe py 14 -0.254773 1 Xe py 15197 10 0.223729 1 Xe px 19 0.203212 1 Xe px 15198 15199 Vector 26 Occ=2.000000D+00 E=-4.961052D-01 15200 MO Center= 1.1D-14, 2.8D-16, -6.3D-15, r^2= 1.7D+00 15201 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15202 ----- ------------ --------------- ----- ------------ --------------- 15203 18 0.673345 1 Xe pz 17 -0.567494 1 Xe py 15204 15 0.398424 1 Xe pz 16 -0.354818 1 Xe px 15205 14 -0.335791 1 Xe py 13 -0.209949 1 Xe px 15206 12 0.178861 1 Xe pz 21 0.162459 1 Xe pz 15207 11 -0.150744 1 Xe py 15208 15209 Vector 27 Occ=2.000000D+00 E=-4.961052D-01 15210 MO Center= 7.5D-16, -2.3D-15, -2.7D-15, r^2= 1.7D+00 15211 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15212 ----- ------------ --------------- ----- ------------ --------------- 15213 18 0.664375 1 Xe pz 17 0.627612 1 Xe py 15214 15 0.393116 1 Xe pz 14 0.371364 1 Xe py 15215 16 0.256998 1 Xe px 12 0.176478 1 Xe pz 15216 11 0.166713 1 Xe py 21 0.160294 1 Xe pz 15217 13 0.152068 1 Xe px 20 0.151425 1 Xe py 15218 15219 Vector 28 Occ=0.000000D+00 E= 2.692310D-01 15220 MO Center= 2.5D-15, -3.3D-14, 5.6D-14, r^2= 4.3D+00 15221 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15222 ----- ------------ --------------- ----- ------------ --------------- 15223 6 5.148128 1 Xe s 5 1.714411 1 Xe s 15224 34 -1.325914 1 Xe dxx 37 -1.325914 1 Xe dyy 15225 39 -1.325914 1 Xe dzz 4 0.754582 1 Xe s 15226 28 0.698833 1 Xe dxx 31 0.698833 1 Xe dyy 15227 33 0.698833 1 Xe dzz 3 -0.386632 1 Xe s 15228 15229 Vector 29 Occ=0.000000D+00 E= 3.165844D-01 15230 MO Center= -9.0D-16, 9.3D-16, -4.6D-14, r^2= 5.0D+00 15231 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15232 ----- ------------ --------------- ----- ------------ --------------- 15233 21 1.340381 1 Xe pz 18 -1.210779 1 Xe pz 15234 15 -0.485692 1 Xe pz 12 -0.206620 1 Xe pz 15235 15236 Vector 30 Occ=0.000000D+00 E= 3.165844D-01 15237 MO Center= 2.4D-15, 1.4D-16, -2.8D-16, r^2= 5.0D+00 15238 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15239 ----- ------------ --------------- ----- ------------ --------------- 15240 19 1.337018 1 Xe px 16 -1.207741 1 Xe px 15241 13 -0.484473 1 Xe px 10 -0.206101 1 Xe px 15242 15243 Vector 31 Occ=0.000000D+00 E= 3.165844D-01 15244 MO Center= 1.9D-16, 2.9D-14, 1.4D-15, r^2= 5.0D+00 15245 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15246 ----- ------------ --------------- ----- ------------ --------------- 15247 20 1.337106 1 Xe py 17 -1.207820 1 Xe py 15248 14 -0.484505 1 Xe py 11 -0.206115 1 Xe py 15249 15250 Vector 32 Occ=0.000000D+00 E= 4.419780D-01 15251 MO Center= -6.3D-15, -1.6D-15, -3.4D-15, r^2= 1.9D+00 15252 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15253 ----- ------------ --------------- ----- ------------ --------------- 15254 34 0.858488 1 Xe dxx 39 -0.805980 1 Xe dzz 15255 35 0.703519 1 Xe dxy 28 0.291196 1 Xe dxx 15256 33 -0.273385 1 Xe dzz 29 0.238631 1 Xe dxy 15257 36 -0.175248 1 Xe dxz 15258 15259 Vector 33 Occ=0.000000D+00 E= 4.419780D-01 15260 MO Center= -8.0D-16, 7.5D-16, -5.8D-16, r^2= 1.9D+00 15261 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15262 ----- ------------ --------------- ----- ------------ --------------- 15263 35 1.378926 1 Xe dxy 36 -0.949989 1 Xe dxz 15264 29 0.467727 1 Xe dxy 34 -0.355308 1 Xe dxx 15265 30 -0.322233 1 Xe dxz 39 0.323631 1 Xe dzz 15266 38 0.191184 1 Xe dyz 23 -0.165513 1 Xe dxy 15267 15268 Vector 34 Occ=0.000000D+00 E= 4.419780D-01 15269 MO Center= 5.5D-16, -6.3D-16, 1.3D-15, r^2= 1.9D+00 15270 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15271 ----- ------------ --------------- ----- ------------ --------------- 15272 36 1.025126 1 Xe dxz 35 0.709718 1 Xe dxy 15273 37 -0.660855 1 Xe dyy 38 -0.611026 1 Xe dyz 15274 39 0.459182 1 Xe dzz 30 0.347719 1 Xe dxz 15275 29 0.240734 1 Xe dxy 31 -0.224160 1 Xe dyy 15276 32 -0.207258 1 Xe dyz 34 0.201674 1 Xe dxx 15277 15278 Vector 35 Occ=0.000000D+00 E= 4.419780D-01 15279 MO Center= -2.1D-15, 4.6D-15, 2.0D-15, r^2= 1.9D+00 15280 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15281 ----- ------------ --------------- ----- ------------ --------------- 15282 36 0.853927 1 Xe dxz 37 0.812994 1 Xe dyy 15283 35 0.566715 1 Xe dxy 38 -0.515318 1 Xe dyz 15284 34 -0.444072 1 Xe dxx 39 -0.368922 1 Xe dzz 15285 30 0.289649 1 Xe dxz 31 0.275765 1 Xe dyy 15286 29 0.192228 1 Xe dxy 32 -0.174794 1 Xe dyz 15287 15288 Vector 36 Occ=0.000000D+00 E= 4.419780D-01 15289 MO Center= -6.3D-16, -6.4D-16, -3.4D-15, r^2= 1.9D+00 15290 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15291 ----- ------------ --------------- ----- ------------ --------------- 15292 38 1.621393 1 Xe dyz 36 0.768876 1 Xe dxz 15293 32 0.549971 1 Xe dyz 35 0.288436 1 Xe dxy 15294 30 0.260800 1 Xe dxz 26 -0.194617 1 Xe dyz 15295 15296 Vector 37 Occ=0.000000D+00 E= 1.366056D+00 15297 MO Center= 1.2D-16, -1.0D-16, 2.4D-16, r^2= 2.7D+00 15298 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15299 ----- ------------ --------------- ----- ------------ --------------- 15300 6 5.717070 1 Xe s 34 -2.749961 1 Xe dxx 15301 37 -2.749961 1 Xe dyy 39 -2.749961 1 Xe dzz 15302 28 1.659545 1 Xe dxx 31 1.659545 1 Xe dyy 15303 33 1.659545 1 Xe dzz 4 1.550589 1 Xe s 15304 5 -1.554402 1 Xe s 15305 15306 15307 Task times cpu: 2.4s wall: 2.4s 15308 15309 15310 NWChem Input Module 15311 ------------------- 15312 15313 15314 15315 NWChem DFT Module 15316 ----------------- 15317 15318 15319 15320 15321 Summary of "ao basis" -> "ao basis" (cartesian) 15322 ------------------------------------------------------------------------------ 15323 Tag Description Shells Functions and Types 15324 ---------------- ------------------------------ ------ --------------------- 15325 Xe user specified 14 39 6s5p3d 15326 15327 15328 Caching 1-el integrals 15329 15330 General Information 15331 ------------------- 15332 SCF calculation type: DFT 15333 Wavefunction type: closed shell. 15334 No. of atoms : 1 15335 No. of electrons : 54 15336 Alpha electrons : 27 15337 Beta electrons : 27 15338 Charge : 0 15339 Spin multiplicity: 1 15340 Use of symmetry is: off; symmetry adaption is: off 15341 Maximum number of iterations: 30 15342 AO basis - number of functions: 39 15343 number of shells: 14 15344 Convergence on energy requested: 1.00D-06 15345 Convergence on density requested: 1.00D-05 15346 Convergence on gradient requested: 5.00D-04 15347 15348 XC Information 15349 -------------- 15350 Slater Exchange Functional 1.000 local 15351 VWN V Correlation Functional 1.000 local 15352 15353 Grid Information 15354 ---------------- 15355 Grid used for XC integration: medium 15356 Radial quadrature: Mura-Knowles 15357 Angular quadrature: Lebedev. 15358 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 15359 --- ---------- --------- --------- --------- 15360 Xe 1.40 123 6.0 590 15361 Grid pruning is: on 15362 Number of quadrature shells: 123 15363 Spatial weights used: Erf1 15364 15365 Convergence Information 15366 ----------------------- 15367 Convergence aids based upon iterative change in 15368 total energy or number of iterations. 15369 Levelshifting, if invoked, occurs when the 15370 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 15371 DIIS, if invoked, will attempt to extrapolate 15372 using up to (NFOCK): 10 stored Fock matrices. 15373 15374 Damping( 0%) Levelshifting(0.5) DIIS 15375 --------------- ------------------- --------------- 15376 dE on: start ASAP start 15377 dE off: 2 iters 30 iters 30 iters 15378 15379 15380 Screening Tolerance Information 15381 ------------------------------- 15382 Density screening/tol_rho: 1.00D-10 15383 AO Gaussian exp screening on grid/accAOfunc: 14 15384 CD Gaussian exp screening on grid/accCDfunc: 20 15385 XC Gaussian exp screening on grid/accXCfunc: 20 15386 Schwarz screening/accCoul: 1.00D-08 15387 15388 ================================== 15389 === Current Density Functional === 15390 ================================== 15391 15392 1.00000000 Hartree-Fock Exchange 15393 1.00000000 LYP Correlation (C Lee, W Yang, RG Parr, Phys.Rev.B 37, 785 (1988) doi:10.1103/PhysRevB.37.785) 15394 15395 Superposition of Atomic Density Guess 15396 ------------------------------------- 15397 15398 Sum of atomic energies: -7231.25406038 15399 15400 Non-variational initial energy 15401 ------------------------------ 15402 15403 Total energy = -7231.254059 15404 1-e energy = -9930.471514 15405 2-e energy = 2699.217456 15406 HOMO = -0.458186 15407 LUMO = 0.296206 15408 15409 Time after variat. SCF: 86.3 15410 Time prior to 1st pass: 86.3 15411 15412 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 15413 Record size in doubles = 12289 No. of grid_pts per rec = 3070 15414 Max. records in memory = 8 Max. recs in file = 253312716 15415 15416 15417 Memory utilization after 1st SCF pass: 15418 Heap Space remaining (MW): 13.00 13002926 15419 Stack Space remaining (MW): 13.11 13106904 15420 15421 convergence iter energy DeltaE RMS-Dens Diis-err time 15422 ---------------- ----- ----------------- --------- --------- --------- ------ 15423 d= 0,ls=0.0,diis 1 -7234.0095276493 -7.23D+03 3.18D-03 3.42D-03 86.6 15424 d= 0,ls=0.0,diis 2 -7234.0099373431 -4.10D-04 5.29D-04 1.84D-04 87.0 15425 d= 0,ls=0.0,diis 3 -7234.0099510486 -1.37D-05 8.16D-05 7.99D-07 87.4 15426 d= 0,ls=0.0,diis 4 -7234.0099511359 -8.74D-08 1.04D-05 8.16D-09 87.8 15427 d= 0,ls=0.0,diis 5 -7234.0099511368 -8.83D-10 3.77D-07 1.06D-11 88.1 15428 15429 15430 Total DFT energy = -7234.009951136824 15431 One electron energy = -9931.776443354529 15432 Coulomb energy = 2879.417328091095 15433 Exchange-Corr. energy = -181.650835873390 15434 Nuclear repulsion energy = 0.000000000000 15435 15436 Numeric. integr. density = 54.000000034283 15437 15438 Total iterative time = 1.9s 15439 15440 15441 15442 DFT Final Molecular Orbital Analysis 15443 ------------------------------------ 15444 15445 Vector 17 Occ=2.000000D+00 E=-6.053427D+00 15446 MO Center= -4.6D-17, -3.7D-16, 4.7D-16, r^2= 1.9D-01 15447 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15448 ----- ------------ --------------- ----- ------------ --------------- 15449 15 0.824416 1 Xe pz 13 -0.680232 1 Xe px 15450 14 0.524558 1 Xe py 12 0.504976 1 Xe pz 15451 10 -0.416659 1 Xe px 11 0.321305 1 Xe py 15452 15453 Vector 18 Occ=2.000000D+00 E=-6.053427D+00 15454 MO Center= 6.1D-16, -3.3D-17, 1.6D-16, r^2= 1.9D-01 15455 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15456 ----- ------------ --------------- ----- ------------ --------------- 15457 13 0.976203 1 Xe px 10 0.597949 1 Xe px 15458 15 0.545207 1 Xe pz 14 0.409042 1 Xe py 15459 12 0.333953 1 Xe pz 11 0.250549 1 Xe py 15460 7 -0.175074 1 Xe px 15461 15462 Vector 19 Occ=2.000000D+00 E=-2.820028D+00 15463 MO Center= -8.2D-17, 1.4D-16, -3.0D-17, r^2= 2.5D-01 15464 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15465 ----- ------------ --------------- ----- ------------ --------------- 15466 29 1.714682 1 Xe dxy 32 0.694403 1 Xe dyz 15467 23 -0.682162 1 Xe dxy 26 -0.276259 1 Xe dyz 15468 15469 Vector 20 Occ=2.000000D+00 E=-2.820028D+00 15470 MO Center= -3.6D-16, -1.0D-16, -2.8D-16, r^2= 2.5D-01 15471 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15472 ----- ------------ --------------- ----- ------------ --------------- 15473 30 1.150103 1 Xe dxz 28 0.725135 1 Xe dxx 15474 32 -0.546531 1 Xe dyz 33 -0.534880 1 Xe dzz 15475 24 -0.457552 1 Xe dxz 29 0.413785 1 Xe dxy 15476 22 -0.288485 1 Xe dxx 26 0.217430 1 Xe dyz 15477 27 0.212795 1 Xe dzz 31 -0.190255 1 Xe dyy 15478 15479 Vector 21 Occ=2.000000D+00 E=-2.820028D+00 15480 MO Center= 1.1D-16, 2.3D-16, -1.1D-16, r^2= 2.5D-01 15481 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15482 ----- ------------ --------------- ----- ------------ --------------- 15483 32 1.636086 1 Xe dyz 26 -0.650894 1 Xe dyz 15484 29 -0.593653 1 Xe dxy 30 0.533400 1 Xe dxz 15485 23 0.236176 1 Xe dxy 24 -0.212206 1 Xe dxz 15486 33 -0.210116 1 Xe dzz 28 0.208398 1 Xe dxx 15487 15488 Vector 22 Occ=2.000000D+00 E=-2.820028D+00 15489 MO Center= -4.9D-16, 7.1D-17, -6.4D-17, r^2= 2.5D-01 15490 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15491 ----- ------------ --------------- ----- ------------ --------------- 15492 30 1.371250 1 Xe dxz 28 -0.684307 1 Xe dxx 15493 24 -0.545532 1 Xe dxz 33 0.547282 1 Xe dzz 15494 22 0.272242 1 Xe dxx 27 -0.217729 1 Xe dzz 15495 32 -0.165172 1 Xe dyz 15496 15497 Vector 23 Occ=2.000000D+00 E=-2.820028D+00 15498 MO Center= 1.1D-16, 1.9D-16, -1.1D-16, r^2= 2.5D-01 15499 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15500 ----- ------------ --------------- ----- ------------ --------------- 15501 31 1.052282 1 Xe dyy 33 -0.716740 1 Xe dzz 15502 25 -0.418635 1 Xe dyy 28 -0.335541 1 Xe dxx 15503 27 0.285145 1 Xe dzz 15504 15505 Vector 24 Occ=2.000000D+00 E=-9.788539D-01 15506 MO Center= -6.0D-16, 3.4D-17, 3.4D-16, r^2= 1.2D+00 15507 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15508 ----- ------------ --------------- ----- ------------ --------------- 15509 5 0.696100 1 Xe s 4 0.517053 1 Xe s 15510 6 -0.489028 1 Xe s 3 -0.274841 1 Xe s 15511 15512 Vector 25 Occ=2.000000D+00 E=-4.877369D-01 15513 MO Center= 1.1D-15, -2.5D-16, 3.6D-16, r^2= 1.7D+00 15514 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15515 ----- ------------ --------------- ----- ------------ --------------- 15516 16 0.626282 1 Xe px 17 0.553249 1 Xe py 15517 18 0.437547 1 Xe pz 13 0.371383 1 Xe px 15518 14 0.328075 1 Xe py 15 0.259464 1 Xe pz 15519 10 0.166736 1 Xe px 19 0.156570 1 Xe px 15520 15521 Vector 26 Occ=2.000000D+00 E=-4.877369D-01 15522 MO Center= -2.1D-15, -7.4D-16, -6.8D-16, r^2= 1.7D+00 15523 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15524 ----- ------------ --------------- ----- ------------ --------------- 15525 18 0.718172 1 Xe pz 17 -0.610398 1 Xe py 15526 15 0.425873 1 Xe pz 14 -0.361964 1 Xe py 15527 12 0.191200 1 Xe pz 21 0.179542 1 Xe pz 15528 11 -0.162507 1 Xe py 20 -0.152599 1 Xe py 15529 15530 Vector 27 Occ=2.000000D+00 E=-4.877369D-01 15531 MO Center= 2.3D-16, -3.5D-17, 1.8D-15, r^2= 1.7D+00 15532 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15533 ----- ------------ --------------- ----- ------------ --------------- 15534 16 0.704363 1 Xe px 17 -0.459446 1 Xe py 15535 18 -0.427250 1 Xe pz 13 0.417685 1 Xe px 15536 14 -0.272450 1 Xe py 15 -0.253358 1 Xe pz 15537 10 0.187523 1 Xe px 19 0.176090 1 Xe px 15538 15539 Vector 28 Occ=0.000000D+00 E= 2.711777D-01 15540 MO Center= 9.2D-14, 2.8D-14, -8.2D-14, r^2= 4.3D+00 15541 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15542 ----- ------------ --------------- ----- ------------ --------------- 15543 6 5.177156 1 Xe s 5 1.703418 1 Xe s 15544 34 -1.340537 1 Xe dxx 37 -1.340537 1 Xe dyy 15545 39 -1.340537 1 Xe dzz 4 0.772942 1 Xe s 15546 28 0.712423 1 Xe dxx 31 0.712423 1 Xe dyy 15547 33 0.712423 1 Xe dzz 3 -0.387013 1 Xe s 15548 15549 Vector 29 Occ=0.000000D+00 E= 3.125746D-01 15550 MO Center= -7.5D-14, -6.2D-14, 9.4D-14, r^2= 5.0D+00 15551 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15552 ----- ------------ --------------- ----- ------------ --------------- 15553 21 0.917583 1 Xe pz 18 -0.832855 1 Xe pz 15554 20 -0.716928 1 Xe py 19 -0.661893 1 Xe px 15555 17 0.650728 1 Xe py 16 0.600776 1 Xe px 15556 15 -0.334752 1 Xe pz 14 0.261549 1 Xe py 15557 13 0.241472 1 Xe px 15558 15559 Vector 30 Occ=0.000000D+00 E= 3.125746D-01 15560 MO Center= -5.3D-15, 6.3D-16, -5.0D-15, r^2= 5.0D+00 15561 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15562 ----- ------------ --------------- ----- ------------ --------------- 15563 19 0.956146 1 Xe px 21 0.898951 1 Xe pz 15564 16 -0.867858 1 Xe px 18 -0.815944 1 Xe pz 15565 13 -0.348821 1 Xe px 15 -0.327955 1 Xe pz 15566 20 0.267803 1 Xe py 17 -0.243075 1 Xe py 15567 15568 Vector 31 Occ=0.000000D+00 E= 3.125746D-01 15569 MO Center= -3.0D-14, 4.7D-14, 1.5D-14, r^2= 5.0D+00 15570 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15571 ----- ------------ --------------- ----- ------------ --------------- 15572 20 1.099247 1 Xe py 17 -0.997745 1 Xe py 15573 19 -0.664626 1 Xe px 16 0.603256 1 Xe px 15574 14 -0.401027 1 Xe py 21 0.379441 1 Xe pz 15575 18 -0.344404 1 Xe pz 13 0.242469 1 Xe px 15576 11 -0.170635 1 Xe py 15577 15578 Vector 32 Occ=0.000000D+00 E= 4.509098D-01 15579 MO Center= 1.2D-14, -1.7D-14, -1.5D-14, r^2= 1.9D+00 15580 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15581 ----- ------------ --------------- ----- ------------ --------------- 15582 35 1.141789 1 Xe dxy 37 -0.809367 1 Xe dyy 15583 39 0.437681 1 Xe dzz 29 0.387416 1 Xe dxy 15584 34 0.371685 1 Xe dxx 31 -0.274623 1 Xe dyy 15585 15586 Vector 33 Occ=0.000000D+00 E= 4.509098D-01 15587 MO Center= -1.2D-16, 1.6D-16, -1.5D-15, r^2= 1.9D+00 15588 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15589 ----- ------------ --------------- ----- ------------ --------------- 15590 39 -0.920163 1 Xe dzz 34 0.863021 1 Xe dxx 15591 33 -0.312217 1 Xe dzz 28 0.292828 1 Xe dxx 15592 35 0.254959 1 Xe dxy 38 0.222849 1 Xe dyz 15593 15594 Vector 34 Occ=0.000000D+00 E= 4.509098D-01 15595 MO Center= 4.1D-15, 1.1D-15, -1.0D-15, r^2= 1.9D+00 15596 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15597 ----- ------------ --------------- ----- ------------ --------------- 15598 35 1.308597 1 Xe dxy 37 0.656755 1 Xe dyy 15599 29 0.444015 1 Xe dxy 34 -0.429742 1 Xe dxx 15600 36 0.360886 1 Xe dxz 38 -0.355924 1 Xe dyz 15601 39 -0.227013 1 Xe dzz 31 0.222841 1 Xe dyy 15602 23 -0.157136 1 Xe dxy 15603 15604 Vector 35 Occ=0.000000D+00 E= 4.509098D-01 15605 MO Center= 5.2D-15, 1.1D-15, -5.7D-15, r^2= 1.9D+00 15606 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15607 ----- ------------ --------------- ----- ------------ --------------- 15608 36 1.778583 1 Xe dxz 30 0.603484 1 Xe dxz 15609 35 -0.331741 1 Xe dxy 24 -0.213572 1 Xe dxz 15610 15611 Vector 36 Occ=0.000000D+00 E= 4.509098D-01 15612 MO Center= 2.7D-16, 1.3D-15, 3.5D-16, r^2= 1.9D+00 15613 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15614 ----- ------------ --------------- ----- ------------ --------------- 15615 38 1.761854 1 Xe dyz 32 0.597808 1 Xe dyz 15616 35 0.336549 1 Xe dxy 26 -0.211563 1 Xe dyz 15617 34 -0.166304 1 Xe dxx 15618 15619 Vector 37 Occ=0.000000D+00 E= 1.367264D+00 15620 MO Center= -1.0D-15, -4.6D-16, 6.6D-16, r^2= 2.7D+00 15621 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15622 ----- ------------ --------------- ----- ------------ --------------- 15623 6 5.697777 1 Xe s 34 -2.747303 1 Xe dxx 15624 37 -2.747303 1 Xe dyy 39 -2.747303 1 Xe dzz 15625 28 1.668821 1 Xe dxx 31 1.668821 1 Xe dyy 15626 33 1.668821 1 Xe dzz 4 1.570523 1 Xe s 15627 5 -1.571016 1 Xe s 15628 15629 15630 Task times cpu: 2.3s wall: 2.3s 15631 15632 15633 NWChem Input Module 15634 ------------------- 15635 15636 15637 15638 NWChem DFT Module 15639 ----------------- 15640 15641 15642 15643 15644 Summary of "ao basis" -> "ao basis" (cartesian) 15645 ------------------------------------------------------------------------------ 15646 Tag Description Shells Functions and Types 15647 ---------------- ------------------------------ ------ --------------------- 15648 Xe user specified 14 39 6s5p3d 15649 15650 15651 Caching 1-el integrals 15652 15653 General Information 15654 ------------------- 15655 SCF calculation type: DFT 15656 Wavefunction type: closed shell. 15657 No. of atoms : 1 15658 No. of electrons : 54 15659 Alpha electrons : 27 15660 Beta electrons : 27 15661 Charge : 0 15662 Spin multiplicity: 1 15663 Use of symmetry is: off; symmetry adaption is: off 15664 Maximum number of iterations: 30 15665 AO basis - number of functions: 39 15666 number of shells: 14 15667 Convergence on energy requested: 1.00D-06 15668 Convergence on density requested: 1.00D-05 15669 Convergence on gradient requested: 5.00D-04 15670 15671 XC Information 15672 -------------- 15673 Slater Exchange Functional 1.000 local 15674 VWN V Correlation Functional 1.000 local 15675 15676 Grid Information 15677 ---------------- 15678 Grid used for XC integration: medium 15679 Radial quadrature: Mura-Knowles 15680 Angular quadrature: Lebedev. 15681 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 15682 --- ---------- --------- --------- --------- 15683 Xe 1.40 123 6.0 590 15684 Grid pruning is: on 15685 Number of quadrature shells: 123 15686 Spatial weights used: Erf1 15687 15688 Convergence Information 15689 ----------------------- 15690 Convergence aids based upon iterative change in 15691 total energy or number of iterations. 15692 Levelshifting, if invoked, occurs when the 15693 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 15694 DIIS, if invoked, will attempt to extrapolate 15695 using up to (NFOCK): 10 stored Fock matrices. 15696 15697 Damping( 0%) Levelshifting(0.5) DIIS 15698 --------------- ------------------- --------------- 15699 dE on: start ASAP start 15700 dE off: 2 iters 30 iters 30 iters 15701 15702 15703 Screening Tolerance Information 15704 ------------------------------- 15705 Density screening/tol_rho: 1.00D-10 15706 AO Gaussian exp screening on grid/accAOfunc: 14 15707 CD Gaussian exp screening on grid/accCDfunc: 20 15708 XC Gaussian exp screening on grid/accXCfunc: 20 15709 Schwarz screening/accCoul: 1.00D-08 15710 15711 ================================== 15712 === Current Density Functional === 15713 ================================== 15714 15715 1.00000000 Hartree-Fock Exchange 15716 1.00000000 Perdew81 Correlation (JP Perdew, A Zunger, Phys.Rev. B 23, 5048 (1981) doi:10.1103/PhysRevB.23.5048) 15717 15718 Superposition of Atomic Density Guess 15719 ------------------------------------- 15720 15721 Sum of atomic energies: -7231.25406038 15722 15723 Non-variational initial energy 15724 ------------------------------ 15725 15726 Total energy = -7231.254059 15727 1-e energy = -9930.471514 15728 2-e energy = 2699.217456 15729 HOMO = -0.458186 15730 LUMO = 0.296206 15731 15732 Time after variat. SCF: 88.5 15733 Time prior to 1st pass: 88.5 15734 15735 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 15736 Record size in doubles = 12289 No. of grid_pts per rec = 3070 15737 Max. records in memory = 8 Max. recs in file = 253312716 15738 15739 15740 Memory utilization after 1st SCF pass: 15741 Heap Space remaining (MW): 13.00 13002926 15742 Stack Space remaining (MW): 13.11 13106904 15743 15744 convergence iter energy DeltaE RMS-Dens Diis-err time 15745 ---------------- ----- ----------------- --------- --------- --------- ------ 15746 d= 0,ls=0.0,diis 1 -7236.4414779295 -7.24D+03 5.68D-03 1.00D-02 88.9 15747 d= 0,ls=0.0,diis 2 -7236.4425687699 -1.09D-03 8.55D-04 5.04D-04 89.3 15748 d= 0,ls=0.0,diis 3 -7236.4426035255 -3.48D-05 1.45D-04 2.61D-06 89.7 15749 d= 0,ls=0.0,diis 4 -7236.4426038769 -3.51D-07 1.06D-05 1.63D-08 90.0 15750 d= 0,ls=0.0,diis 5 -7236.4426038792 -2.36D-09 6.55D-07 1.11D-10 90.4 15751 15752 15753 Total DFT energy = -7236.442603879222 15754 One electron energy = -9932.457406296047 15755 Coulomb energy = 2880.120598141390 15756 Exchange-Corr. energy = -184.105795724565 15757 Nuclear repulsion energy = 0.000000000000 15758 15759 Numeric. integr. density = 54.000000032242 15760 15761 Total iterative time = 1.9s 15762 15763 15764 15765 DFT Final Molecular Orbital Analysis 15766 ------------------------------------ 15767 15768 Vector 17 Occ=2.000000D+00 E=-6.079084D+00 15769 MO Center= -7.2D-16, -2.4D-16, -2.2D-16, r^2= 1.9D-01 15770 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15771 ----- ------------ --------------- ----- ------------ --------------- 15772 15 1.186197 1 Xe pz 12 0.726289 1 Xe pz 15773 9 -0.212605 1 Xe pz 15774 15775 Vector 18 Occ=2.000000D+00 E=-6.079084D+00 15776 MO Center= 6.9D-16, 4.8D-16, -3.5D-16, r^2= 1.9D-01 15777 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15778 ----- ------------ --------------- ----- ------------ --------------- 15779 13 1.191063 1 Xe px 10 0.729269 1 Xe px 15780 7 -0.213477 1 Xe px 15781 15782 Vector 19 Occ=2.000000D+00 E=-2.843460D+00 15783 MO Center= -1.0D-19, 1.4D-16, -1.3D-16, r^2= 2.5D-01 15784 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15785 ----- ------------ --------------- ----- ------------ --------------- 15786 32 1.860497 1 Xe dyz 26 -0.739802 1 Xe dyz 15787 15788 Vector 20 Occ=2.000000D+00 E=-2.843460D+00 15789 MO Center= 9.0D-18, -3.9D-16, 2.7D-16, r^2= 2.5D-01 15790 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15791 ----- ------------ --------------- ----- ------------ --------------- 15792 33 -0.934407 1 Xe dzz 31 0.925944 1 Xe dyy 15793 27 0.371555 1 Xe dzz 25 -0.368189 1 Xe dyy 15794 32 -0.170425 1 Xe dyz 15795 15796 Vector 21 Occ=2.000000D+00 E=-2.843460D+00 15797 MO Center= 7.6D-16, -4.6D-16, 6.0D-17, r^2= 2.5D-01 15798 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15799 ----- ------------ --------------- ----- ------------ --------------- 15800 29 1.851074 1 Xe dxy 23 -0.736055 1 Xe dxy 15801 30 -0.252578 1 Xe dxz 15802 15803 Vector 22 Occ=2.000000D+00 E=-2.843460D+00 15804 MO Center= 6.6D-16, 2.0D-17, 1.7D-16, r^2= 2.5D-01 15805 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15806 ----- ------------ --------------- ----- ------------ --------------- 15807 30 1.851000 1 Xe dxz 24 -0.736026 1 Xe dxz 15808 29 0.252711 1 Xe dxy 15809 15810 Vector 23 Occ=2.000000D+00 E=-2.843460D+00 15811 MO Center= 4.0D-16, 6.9D-17, -1.9D-16, r^2= 2.5D-01 15812 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15813 ----- ------------ --------------- ----- ------------ --------------- 15814 28 1.078586 1 Xe dxx 31 -0.546771 1 Xe dyy 15815 33 -0.531815 1 Xe dzz 22 -0.428886 1 Xe dxx 15816 25 0.217416 1 Xe dyy 27 0.211469 1 Xe dzz 15817 15818 Vector 24 Occ=2.000000D+00 E=-9.963124D-01 15819 MO Center= -5.7D-15, 2.3D-15, 1.3D-15, r^2= 1.2D+00 15820 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15821 ----- ------------ --------------- ----- ------------ --------------- 15822 5 0.696181 1 Xe s 4 0.522499 1 Xe s 15823 6 -0.474064 1 Xe s 3 -0.274962 1 Xe s 15824 15825 Vector 25 Occ=2.000000D+00 E=-5.049661D-01 15826 MO Center= -1.9D-14, 4.2D-15, -2.8D-14, r^2= 1.7D+00 15827 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15828 ----- ------------ --------------- ----- ------------ --------------- 15829 18 0.796440 1 Xe pz 16 0.504105 1 Xe px 15830 15 0.470736 1 Xe pz 13 0.297952 1 Xe px 15831 12 0.211163 1 Xe pz 21 0.191775 1 Xe pz 15832 15833 Vector 26 Occ=2.000000D+00 E=-5.049661D-01 15834 MO Center= -5.9D-15, 1.6D-14, 3.3D-15, r^2= 1.7D+00 15835 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15836 ----- ------------ --------------- ----- ------------ --------------- 15837 17 0.878335 1 Xe py 14 0.519141 1 Xe py 15838 18 0.275924 1 Xe pz 11 0.232876 1 Xe py 15839 16 -0.233179 1 Xe px 20 0.211495 1 Xe py 15840 15 0.163085 1 Xe pz 15841 15842 Vector 27 Occ=2.000000D+00 E=-5.049661D-01 15843 MO Center= -4.4D-14, -1.9D-14, 2.4D-14, r^2= 1.7D+00 15844 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15845 ----- ------------ --------------- ----- ------------ --------------- 15846 16 0.770380 1 Xe px 13 0.455334 1 Xe px 15847 18 -0.437640 1 Xe pz 17 0.342001 1 Xe py 15848 15 -0.258668 1 Xe pz 10 0.204253 1 Xe px 15849 14 0.202140 1 Xe py 19 0.185500 1 Xe px 15850 15851 Vector 28 Occ=0.000000D+00 E= 2.622758D-01 15852 MO Center= -1.5D-11, 1.1D-13, -2.4D-14, r^2= 4.3D+00 15853 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15854 ----- ------------ --------------- ----- ------------ --------------- 15855 6 5.155158 1 Xe s 5 1.709747 1 Xe s 15856 34 -1.329391 1 Xe dxx 37 -1.329391 1 Xe dyy 15857 39 -1.329391 1 Xe dzz 4 0.762094 1 Xe s 15858 28 0.704056 1 Xe dxx 31 0.704056 1 Xe dyy 15859 33 0.704056 1 Xe dzz 3 -0.386514 1 Xe s 15860 15861 Vector 29 Occ=0.000000D+00 E= 3.039254D-01 15862 MO Center= -3.1D-15, -1.1D-13, 2.9D-14, r^2= 5.0D+00 15863 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15864 ----- ------------ --------------- ----- ------------ --------------- 15865 20 1.291671 1 Xe py 17 -1.166464 1 Xe py 15866 14 -0.467513 1 Xe py 21 -0.359087 1 Xe pz 15867 18 0.324279 1 Xe pz 11 -0.198741 1 Xe py 15868 15869 Vector 30 Occ=0.000000D+00 E= 3.039254D-01 15870 MO Center= -3.6D-15, 2.1D-16, -1.2D-14, r^2= 5.0D+00 15871 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15872 ----- ------------ --------------- ----- ------------ --------------- 15873 21 1.291671 1 Xe pz 18 -1.166464 1 Xe pz 15874 15 -0.467513 1 Xe pz 20 0.359087 1 Xe py 15875 17 -0.324279 1 Xe py 12 -0.198741 1 Xe pz 15876 15877 Vector 31 Occ=0.000000D+00 E= 3.039254D-01 15878 MO Center= 1.5D-11, 5.5D-16, 1.3D-15, r^2= 5.0D+00 15879 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15880 ----- ------------ --------------- ----- ------------ --------------- 15881 19 1.340655 1 Xe px 16 -1.210700 1 Xe px 15882 13 -0.485243 1 Xe px 10 -0.206278 1 Xe px 15883 15884 Vector 32 Occ=0.000000D+00 E= 4.329669D-01 15885 MO Center= -5.7D-17, -4.2D-15, 4.6D-15, r^2= 1.9D+00 15886 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15887 ----- ------------ --------------- ----- ------------ --------------- 15888 37 0.886694 1 Xe dyy 39 -0.887863 1 Xe dzz 15889 38 0.393723 1 Xe dyz 31 0.300189 1 Xe dyy 15890 33 -0.300584 1 Xe dzz 15891 15892 Vector 33 Occ=0.000000D+00 E= 4.329669D-01 15893 MO Center= 1.0D-17, 2.5D-15, 1.1D-15, r^2= 1.9D+00 15894 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15895 ----- ------------ --------------- ----- ------------ --------------- 15896 38 1.774605 1 Xe dyz 32 0.600789 1 Xe dyz 15897 26 -0.212476 1 Xe dyz 39 0.201106 1 Xe dzz 15898 37 -0.192639 1 Xe dyy 15899 15900 Vector 34 Occ=0.000000D+00 E= 4.329669D-01 15901 MO Center= 4.6D-15, -3.2D-15, 1.2D-15, r^2= 1.9D+00 15902 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15903 ----- ------------ --------------- ----- ------------ --------------- 15904 35 1.704396 1 Xe dxy 36 -0.628870 1 Xe dxz 15905 29 0.577020 1 Xe dxy 30 -0.212903 1 Xe dxz 15906 23 -0.204070 1 Xe dxy 15907 15908 Vector 35 Occ=0.000000D+00 E= 4.329669D-01 15909 MO Center= 3.9D-15, -7.4D-16, -1.8D-15, r^2= 1.9D+00 15910 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15911 ----- ------------ --------------- ----- ------------ --------------- 15912 36 1.681767 1 Xe dxz 35 0.630869 1 Xe dxy 15913 30 0.569359 1 Xe dxz 29 0.213580 1 Xe dxy 15914 24 -0.201360 1 Xe dxz 34 0.160974 1 Xe dxx 15915 15916 Vector 36 Occ=0.000000D+00 E= 4.329669D-01 15917 MO Center= 6.3D-15, -9.5D-16, 4.2D-17, r^2= 1.9D+00 15918 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15919 ----- ------------ --------------- ----- ------------ --------------- 15920 34 1.036420 1 Xe dxx 37 -0.519329 1 Xe dyy 15921 39 -0.517090 1 Xe dzz 28 0.350878 1 Xe dxx 15922 36 -0.283442 1 Xe dxz 31 -0.175818 1 Xe dyy 15923 33 -0.175060 1 Xe dzz 15924 15925 Vector 37 Occ=0.000000D+00 E= 1.353667D+00 15926 MO Center= 2.5D-13, -1.6D-16, 1.6D-16, r^2= 2.7D+00 15927 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15928 ----- ------------ --------------- ----- ------------ --------------- 15929 6 5.715053 1 Xe s 34 -2.750434 1 Xe dxx 15930 37 -2.750434 1 Xe dyy 39 -2.750434 1 Xe dzz 15931 28 1.664635 1 Xe dxx 31 1.664635 1 Xe dyy 15932 33 1.664635 1 Xe dzz 4 1.560654 1 Xe s 15933 5 -1.560064 1 Xe s 15934 15935 15936 Task times cpu: 2.3s wall: 2.3s 15937 15938 15939 NWChem Input Module 15940 ------------------- 15941 15942 15943 15944 NWChem DFT Module 15945 ----------------- 15946 15947 15948 15949 15950 Summary of "ao basis" -> "ao basis" (cartesian) 15951 ------------------------------------------------------------------------------ 15952 Tag Description Shells Functions and Types 15953 ---------------- ------------------------------ ------ --------------------- 15954 Xe user specified 14 39 6s5p3d 15955 15956 15957 Caching 1-el integrals 15958 15959 General Information 15960 ------------------- 15961 SCF calculation type: DFT 15962 Wavefunction type: closed shell. 15963 No. of atoms : 1 15964 No. of electrons : 54 15965 Alpha electrons : 27 15966 Beta electrons : 27 15967 Charge : 0 15968 Spin multiplicity: 1 15969 Use of symmetry is: off; symmetry adaption is: off 15970 Maximum number of iterations: 30 15971 AO basis - number of functions: 39 15972 number of shells: 14 15973 Convergence on energy requested: 1.00D-06 15974 Convergence on density requested: 1.00D-05 15975 Convergence on gradient requested: 5.00D-04 15976 15977 XC Information 15978 -------------- 15979 Slater Exchange Functional 1.000 local 15980 VWN V Correlation Functional 1.000 local 15981 15982 Grid Information 15983 ---------------- 15984 Grid used for XC integration: medium 15985 Radial quadrature: Mura-Knowles 15986 Angular quadrature: Lebedev. 15987 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 15988 --- ---------- --------- --------- --------- 15989 Xe 1.40 123 6.0 590 15990 Grid pruning is: on 15991 Number of quadrature shells: 123 15992 Spatial weights used: Erf1 15993 15994 Convergence Information 15995 ----------------------- 15996 Convergence aids based upon iterative change in 15997 total energy or number of iterations. 15998 Levelshifting, if invoked, occurs when the 15999 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 16000 DIIS, if invoked, will attempt to extrapolate 16001 using up to (NFOCK): 10 stored Fock matrices. 16002 16003 Damping( 0%) Levelshifting(0.5) DIIS 16004 --------------- ------------------- --------------- 16005 dE on: start ASAP start 16006 dE off: 2 iters 30 iters 30 iters 16007 16008 16009 Screening Tolerance Information 16010 ------------------------------- 16011 Density screening/tol_rho: 1.00D-10 16012 AO Gaussian exp screening on grid/accAOfunc: 14 16013 CD Gaussian exp screening on grid/accCDfunc: 20 16014 XC Gaussian exp screening on grid/accXCfunc: 20 16015 Schwarz screening/accCoul: 1.00D-08 16016 16017 ================================== 16018 === Current Density Functional === 16019 ================================== 16020 16021 1.00000000 Hartree-Fock Exchange 16022 1.00000000 Perdew86 Correlation (JP Perdew, Phys.Rev. B 33, 8822 (1986) doi:10.1103/PhysRevB.33.8822) 16023 16024 Superposition of Atomic Density Guess 16025 ------------------------------------- 16026 16027 Sum of atomic energies: -7231.25406038 16028 16029 Non-variational initial energy 16030 ------------------------------ 16031 16032 Total energy = -7231.254059 16033 1-e energy = -9930.471514 16034 2-e energy = 2699.217456 16035 HOMO = -0.458186 16036 LUMO = 0.296206 16037 16038 Time after variat. SCF: 90.8 16039 Time prior to 1st pass: 90.8 16040 16041 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 16042 Record size in doubles = 12289 No. of grid_pts per rec = 3070 16043 Max. records in memory = 8 Max. recs in file = 253312716 16044 16045 16046 Memory utilization after 1st SCF pass: 16047 Heap Space remaining (MW): 13.00 13002926 16048 Stack Space remaining (MW): 13.11 13106904 16049 16050 convergence iter energy DeltaE RMS-Dens Diis-err time 16051 ---------------- ----- ----------------- --------- --------- --------- ------ 16052 d= 0,ls=0.0,diis 1 -7234.5709002940 -7.23D+03 4.86D-03 1.60D-02 91.2 16053 d= 0,ls=0.0,diis 2 -7234.5717700270 -8.70D-04 7.72D-04 3.64D-04 91.6 16054 d= 0,ls=0.0,diis 3 -7234.5717948176 -2.48D-05 1.56D-04 3.67D-06 91.9 16055 d= 0,ls=0.0,diis 4 -7234.5717953617 -5.44D-07 1.89D-05 9.36D-08 92.3 16056 d= 0,ls=0.0,diis 5 -7234.5717953736 -1.19D-08 1.28D-06 2.50D-10 92.7 16057 16058 16059 Total DFT energy = -7234.571795373567 16060 One electron energy = -9932.195324979733 16061 Coulomb energy = 2879.850714451273 16062 Exchange-Corr. energy = -182.227184845106 16063 Nuclear repulsion energy = 0.000000000000 16064 16065 Numeric. integr. density = 54.000000032502 16066 16067 Total iterative time = 1.9s 16068 16069 16070 16071 DFT Final Molecular Orbital Analysis 16072 ------------------------------------ 16073 16074 Vector 17 Occ=2.000000D+00 E=-6.066688D+00 16075 MO Center= -4.6D-17, 4.5D-16, -3.0D-16, r^2= 1.9D-01 16076 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16077 ----- ------------ --------------- ----- ------------ --------------- 16078 14 1.005561 1 Xe py 13 -0.637784 1 Xe px 16079 11 0.615759 1 Xe py 10 -0.390550 1 Xe px 16080 8 -0.180269 1 Xe py 16081 16082 Vector 18 Occ=2.000000D+00 E=-6.066688D+00 16083 MO Center= -7.0D-16, -2.8D-17, 2.3D-16, r^2= 1.9D-01 16084 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16085 ----- ------------ --------------- ----- ------------ --------------- 16086 13 0.972863 1 Xe px 14 0.620653 1 Xe py 16087 10 0.595737 1 Xe px 11 0.380059 1 Xe py 16088 15 -0.293942 1 Xe pz 12 -0.179997 1 Xe pz 16089 7 -0.174407 1 Xe px 16090 16091 Vector 19 Occ=2.000000D+00 E=-2.830968D+00 16092 MO Center= 3.8D-17, -5.5D-16, 1.3D-16, r^2= 2.5D-01 16093 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16094 ----- ------------ --------------- ----- ------------ --------------- 16095 31 1.072081 1 Xe dyy 33 -0.616602 1 Xe dzz 16096 28 -0.455479 1 Xe dxx 25 -0.426450 1 Xe dyy 16097 27 0.245270 1 Xe dzz 22 0.181179 1 Xe dxx 16098 16099 Vector 20 Occ=2.000000D+00 E=-2.830968D+00 16100 MO Center= 3.3D-16, -1.3D-17, 4.3D-16, r^2= 2.5D-01 16101 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16102 ----- ------------ --------------- ----- ------------ --------------- 16103 28 0.971314 1 Xe dxx 33 -0.872250 1 Xe dzz 16104 22 -0.386367 1 Xe dxx 27 0.346962 1 Xe dzz 16105 16106 Vector 21 Occ=2.000000D+00 E=-2.830968D+00 16107 MO Center= 2.4D-17, 1.0D-16, 1.2D-16, r^2= 2.5D-01 16108 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16109 ----- ------------ --------------- ----- ------------ --------------- 16110 29 1.404379 1 Xe dxy 32 0.942218 1 Xe dyz 16111 30 0.748442 1 Xe dxz 23 -0.558630 1 Xe dxy 16112 26 -0.374793 1 Xe dyz 24 -0.297713 1 Xe dxz 16113 16114 Vector 22 Occ=2.000000D+00 E=-2.830968D+00 16115 MO Center= -3.2D-16, -1.9D-17, 8.5D-16, r^2= 2.5D-01 16116 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16117 ----- ------------ --------------- ----- ------------ --------------- 16118 30 1.660236 1 Xe dxz 32 -0.770078 1 Xe dyz 16119 24 -0.660405 1 Xe dxz 29 -0.371188 1 Xe dxy 16120 26 0.306320 1 Xe dyz 16121 16122 Vector 23 Occ=2.000000D+00 E=-2.830968D+00 16123 MO Center= 4.3D-17, -5.3D-16, -1.9D-17, r^2= 2.5D-01 16124 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16125 ----- ------------ --------------- ----- ------------ --------------- 16126 32 1.409845 1 Xe dyz 29 -1.158452 1 Xe dxy 16127 26 -0.560805 1 Xe dyz 23 0.460806 1 Xe dxy 16128 30 0.392959 1 Xe dxz 24 -0.156310 1 Xe dxz 16129 16130 Vector 24 Occ=2.000000D+00 E=-9.900167D-01 16131 MO Center= 1.2D-15, 3.8D-15, 5.4D-16, r^2= 1.2D+00 16132 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16133 ----- ------------ --------------- ----- ------------ --------------- 16134 5 0.693333 1 Xe s 4 0.519422 1 Xe s 16135 6 -0.474090 1 Xe s 3 -0.274500 1 Xe s 16136 16137 Vector 25 Occ=2.000000D+00 E=-4.995983D-01 16138 MO Center= 2.7D-15, -1.4D-15, 1.0D-14, r^2= 1.7D+00 16139 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16140 ----- ------------ --------------- ----- ------------ --------------- 16141 18 0.895552 1 Xe pz 15 0.529770 1 Xe pz 16142 17 -0.272288 1 Xe py 12 0.237706 1 Xe pz 16143 21 0.216704 1 Xe pz 14 -0.161074 1 Xe py 16144 16 0.155689 1 Xe px 16145 16146 Vector 26 Occ=2.000000D+00 E=-4.995983D-01 16147 MO Center= -1.2D-15, -5.6D-16, -2.8D-16, r^2= 1.7D+00 16148 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16149 ----- ------------ --------------- ----- ------------ --------------- 16150 17 0.761579 1 Xe py 16 0.549441 1 Xe px 16151 14 0.450517 1 Xe py 13 0.325025 1 Xe px 16152 11 0.202146 1 Xe py 20 0.184285 1 Xe py 16153 16154 Vector 27 Occ=2.000000D+00 E=-4.995983D-01 16155 MO Center= -1.8D-14, -1.4D-14, -4.9D-15, r^2= 1.7D+00 16156 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16157 ----- ------------ --------------- ----- ------------ --------------- 16158 16 0.757806 1 Xe px 17 -0.496236 1 Xe py 16159 13 0.448285 1 Xe px 14 -0.293552 1 Xe py 16160 18 -0.282620 1 Xe pz 10 0.201144 1 Xe px 16161 19 0.183372 1 Xe px 15 -0.167186 1 Xe pz 16162 16163 Vector 28 Occ=0.000000D+00 E= 2.694704D-01 16164 MO Center= 1.5D-14, 6.1D-14, 9.3D-15, r^2= 4.3D+00 16165 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16166 ----- ------------ --------------- ----- ------------ --------------- 16167 6 5.139186 1 Xe s 5 1.718522 1 Xe s 16168 34 -1.321576 1 Xe dxx 37 -1.321576 1 Xe dyy 16169 39 -1.321576 1 Xe dzz 4 0.748579 1 Xe s 16170 28 0.694345 1 Xe dxx 31 0.694345 1 Xe dyy 16171 33 0.694345 1 Xe dzz 3 -0.386885 1 Xe s 16172 16173 Vector 29 Occ=0.000000D+00 E= 3.144646D-01 16174 MO Center= 1.8D-16, -9.6D-16, -1.3D-14, r^2= 5.0D+00 16175 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16176 ----- ------------ --------------- ----- ------------ --------------- 16177 21 1.325932 1 Xe pz 18 -1.198195 1 Xe pz 16178 15 -0.480574 1 Xe pz 12 -0.204347 1 Xe pz 16179 20 0.197049 1 Xe py 17 -0.178065 1 Xe py 16180 16181 Vector 30 Occ=0.000000D+00 E= 3.144646D-01 16182 MO Center= 1.6D-15, -4.1D-14, 5.7D-15, r^2= 5.0D+00 16183 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16184 ----- ------------ --------------- ----- ------------ --------------- 16185 20 1.309532 1 Xe py 17 -1.183375 1 Xe py 16186 14 -0.474631 1 Xe py 19 -0.210695 1 Xe px 16187 11 -0.201820 1 Xe py 21 -0.194081 1 Xe pz 16188 16 0.190397 1 Xe px 18 0.175384 1 Xe pz 16189 16190 Vector 31 Occ=0.000000D+00 E= 3.144646D-01 16191 MO Center= 2.8D-15, 3.2D-15, 9.1D-16, r^2= 5.0D+00 16192 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16193 ----- ------------ --------------- ----- ------------ --------------- 16194 19 1.323832 1 Xe px 16 -1.196297 1 Xe px 16195 13 -0.479813 1 Xe px 20 0.207922 1 Xe py 16196 10 -0.204024 1 Xe px 17 -0.187892 1 Xe py 16197 16198 Vector 32 Occ=0.000000D+00 E= 4.369279D-01 16199 MO Center= -4.2D-16, 6.1D-16, 1.6D-15, r^2= 1.9D+00 16200 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16201 ----- ------------ --------------- ----- ------------ --------------- 16202 37 1.013326 1 Xe dyy 39 -0.740789 1 Xe dzz 16203 31 0.343645 1 Xe dyy 34 -0.272537 1 Xe dxx 16204 33 -0.251221 1 Xe dzz 16205 16206 Vector 33 Occ=0.000000D+00 E= 4.369279D-01 16207 MO Center= -1.8D-15, -3.9D-16, -1.0D-15, r^2= 1.9D+00 16208 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16209 ----- ------------ --------------- ----- ------------ --------------- 16210 35 1.317533 1 Xe dxy 34 -0.679596 1 Xe dxx 16211 39 0.519284 1 Xe dzz 29 0.446809 1 Xe dxy 16212 38 -0.232348 1 Xe dyz 28 -0.230469 1 Xe dxx 16213 33 0.176103 1 Xe dzz 37 0.160313 1 Xe dyy 16214 23 -0.158095 1 Xe dxy 16215 16216 Vector 34 Occ=0.000000D+00 E= 4.369279D-01 16217 MO Center= 1.6D-15, 1.4D-16, -2.2D-15, r^2= 1.9D+00 16218 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16219 ----- ------------ --------------- ----- ------------ --------------- 16220 36 1.059592 1 Xe dxz 38 0.949550 1 Xe dyz 16221 35 0.860037 1 Xe dxy 34 0.416817 1 Xe dxx 16222 30 0.359335 1 Xe dxz 32 0.322017 1 Xe dyz 16223 29 0.291661 1 Xe dxy 39 -0.277672 1 Xe dzz 16224 16225 Vector 35 Occ=0.000000D+00 E= 4.369279D-01 16226 MO Center= -5.8D-15, -8.0D-15, -4.8D-15, r^2= 1.9D+00 16227 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16228 ----- ------------ --------------- ----- ------------ --------------- 16229 38 -0.888315 1 Xe dyz 35 0.881997 1 Xe dxy 16230 36 -0.695158 1 Xe dxz 34 0.625774 1 Xe dxx 16231 39 -0.453771 1 Xe dzz 32 -0.301251 1 Xe dyz 16232 29 0.299108 1 Xe dxy 30 -0.235746 1 Xe dxz 16233 28 0.212216 1 Xe dxx 37 -0.172003 1 Xe dyy 16234 16235 Vector 36 Occ=0.000000D+00 E= 4.369279D-01 16236 MO Center= 1.3D-15, -2.1D-16, -2.2D-15, r^2= 1.9D+00 16237 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16238 ----- ------------ --------------- ----- ------------ --------------- 16239 36 1.302801 1 Xe dxz 38 -1.248805 1 Xe dyz 16240 30 0.441814 1 Xe dxz 32 -0.423502 1 Xe dyz 16241 35 -0.217927 1 Xe dxy 24 -0.156328 1 Xe dxz 16242 16243 Vector 37 Occ=0.000000D+00 E= 1.361491D+00 16244 MO Center= 1.4D-16, 2.6D-16, -9.9D-17, r^2= 2.7D+00 16245 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16246 ----- ------------ --------------- ----- ------------ --------------- 16247 6 5.728479 1 Xe s 34 -2.754230 1 Xe dxx 16248 37 -2.754230 1 Xe dyy 39 -2.754230 1 Xe dzz 16249 28 1.669241 1 Xe dxx 31 1.669241 1 Xe dyy 16250 33 1.669241 1 Xe dzz 4 1.566897 1 Xe s 16251 5 -1.559440 1 Xe s 16252 16253 16254 Task times cpu: 2.3s wall: 2.3s 16255 16256 16257 NWChem Input Module 16258 ------------------- 16259 16260 16261 16262 NWChem DFT Module 16263 ----------------- 16264 16265 16266 16267 16268 Summary of "ao basis" -> "ao basis" (cartesian) 16269 ------------------------------------------------------------------------------ 16270 Tag Description Shells Functions and Types 16271 ---------------- ------------------------------ ------ --------------------- 16272 Xe user specified 14 39 6s5p3d 16273 16274 16275 Caching 1-el integrals 16276 16277 General Information 16278 ------------------- 16279 SCF calculation type: DFT 16280 Wavefunction type: closed shell. 16281 No. of atoms : 1 16282 No. of electrons : 54 16283 Alpha electrons : 27 16284 Beta electrons : 27 16285 Charge : 0 16286 Spin multiplicity: 1 16287 Use of symmetry is: off; symmetry adaption is: off 16288 Maximum number of iterations: 30 16289 AO basis - number of functions: 39 16290 number of shells: 14 16291 Convergence on energy requested: 1.00D-06 16292 Convergence on density requested: 1.00D-05 16293 Convergence on gradient requested: 5.00D-04 16294 16295 XC Information 16296 -------------- 16297 Slater Exchange Functional 1.000 local 16298 VWN V Correlation Functional 1.000 local 16299 16300 Grid Information 16301 ---------------- 16302 Grid used for XC integration: medium 16303 Radial quadrature: Mura-Knowles 16304 Angular quadrature: Lebedev. 16305 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 16306 --- ---------- --------- --------- --------- 16307 Xe 1.40 123 6.0 590 16308 Grid pruning is: on 16309 Number of quadrature shells: 123 16310 Spatial weights used: Erf1 16311 16312 Convergence Information 16313 ----------------------- 16314 Convergence aids based upon iterative change in 16315 total energy or number of iterations. 16316 Levelshifting, if invoked, occurs when the 16317 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 16318 DIIS, if invoked, will attempt to extrapolate 16319 using up to (NFOCK): 10 stored Fock matrices. 16320 16321 Damping( 0%) Levelshifting(0.5) DIIS 16322 --------------- ------------------- --------------- 16323 dE on: start ASAP start 16324 dE off: 2 iters 30 iters 30 iters 16325 16326 16327 Screening Tolerance Information 16328 ------------------------------- 16329 Density screening/tol_rho: 1.00D-10 16330 AO Gaussian exp screening on grid/accAOfunc: 14 16331 CD Gaussian exp screening on grid/accCDfunc: 20 16332 XC Gaussian exp screening on grid/accXCfunc: 20 16333 Schwarz screening/accCoul: 1.00D-08 16334 16335 ================================== 16336 === Current Density Functional === 16337 ================================== 16338 16339 1.00000000 Hartree-Fock Exchange 16340 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) 16341 16342 Superposition of Atomic Density Guess 16343 ------------------------------------- 16344 16345 Sum of atomic energies: -7231.25406038 16346 16347 Non-variational initial energy 16348 ------------------------------ 16349 16350 Total energy = -7231.254059 16351 1-e energy = -9930.471514 16352 2-e energy = 2699.217456 16353 HOMO = -0.458186 16354 LUMO = 0.296206 16355 16356 Time after variat. SCF: 93.1 16357 Time prior to 1st pass: 93.1 16358 16359 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 16360 Record size in doubles = 12289 No. of grid_pts per rec = 3070 16361 Max. records in memory = 8 Max. recs in file = 253312716 16362 16363 16364 Memory utilization after 1st SCF pass: 16365 Heap Space remaining (MW): 13.00 13002926 16366 Stack Space remaining (MW): 13.11 13106904 16367 16368 convergence iter energy DeltaE RMS-Dens Diis-err time 16369 ---------------- ----- ----------------- --------- --------- --------- ------ 16370 d= 0,ls=0.0,diis 1 -7234.4101608808 -7.23D+03 5.74D-03 8.29D-03 93.5 16371 d= 0,ls=0.0,diis 2 -7234.4113304466 -1.17D-03 8.77D-04 4.88D-04 93.9 16372 d= 0,ls=0.0,diis 3 -7234.4113634165 -3.30D-05 2.05D-04 5.47D-06 94.3 16373 d= 0,ls=0.0,diis 4 -7234.4113643604 -9.44D-07 1.53D-05 5.63D-08 94.7 16374 d= 0,ls=0.0,diis 5 -7234.4113643695 -9.14D-09 1.68D-06 3.62D-10 95.1 16375 16376 16377 Total DFT energy = -7234.411364369531 16378 One electron energy = -9932.371242841113 16379 Coulomb energy = 2880.030922013014 16380 Exchange-Corr. energy = -182.071043541432 16381 Nuclear repulsion energy = 0.000000000000 16382 16383 Numeric. integr. density = 54.000000031707 16384 16385 Total iterative time = 2.0s 16386 16387 16388 16389 DFT Final Molecular Orbital Analysis 16390 ------------------------------------ 16391 16392 Vector 17 Occ=2.000000D+00 E=-6.063369D+00 16393 MO Center= -2.2D-14, -9.3D-17, -2.2D-14, r^2= 1.9D-01 16394 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16395 ----- ------------ --------------- ----- ------------ --------------- 16396 14 1.187786 1 Xe py 11 0.727340 1 Xe py 16397 8 -0.212938 1 Xe py 16398 16399 Vector 18 Occ=2.000000D+00 E=-6.063369D+00 16400 MO Center= 2.7D-14, -3.6D-16, 2.5D-14, r^2= 1.9D-01 16401 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16402 ----- ------------ --------------- ----- ------------ --------------- 16403 13 0.858038 1 Xe px 15 0.825894 1 Xe pz 16404 10 0.525419 1 Xe px 12 0.505735 1 Xe pz 16405 7 -0.153823 1 Xe px 16406 16407 Vector 19 Occ=2.000000D+00 E=-2.827441D+00 16408 MO Center= 2.1D-16, -2.6D-16, -2.0D-16, r^2= 2.5D-01 16409 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16410 ----- ------------ --------------- ----- ------------ --------------- 16411 29 0.776067 1 Xe dxy 30 -0.770843 1 Xe dxz 16412 31 -0.762227 1 Xe dyy 32 -0.741610 1 Xe dyz 16413 33 0.387634 1 Xe dzz 28 0.374593 1 Xe dxx 16414 23 -0.308683 1 Xe dxy 24 0.306606 1 Xe dxz 16415 25 0.303178 1 Xe dyy 26 0.294978 1 Xe dyz 16416 16417 Vector 20 Occ=2.000000D+00 E=-2.827441D+00 16418 MO Center= 2.9D-16, 3.9D-16, -2.8D-16, r^2= 2.5D-01 16419 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16420 ----- ------------ --------------- ----- ------------ --------------- 16421 29 1.103149 1 Xe dxy 32 -1.058491 1 Xe dyz 16422 30 0.541802 1 Xe dxz 31 0.534984 1 Xe dyy 16423 23 -0.438782 1 Xe dxy 26 0.421019 1 Xe dyz 16424 33 -0.272197 1 Xe dzz 28 -0.262788 1 Xe dxx 16425 24 -0.215504 1 Xe dxz 25 -0.212792 1 Xe dyy 16426 16427 Vector 21 Occ=2.000000D+00 E=-2.827441D+00 16428 MO Center= 2.1D-14, -2.2D-17, 2.1D-14, r^2= 2.5D-01 16429 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16430 ----- ------------ --------------- ----- ------------ --------------- 16431 28 0.935446 1 Xe dxx 33 -0.932194 1 Xe dzz 16432 22 -0.372077 1 Xe dxx 27 0.370784 1 Xe dzz 16433 16434 Vector 22 Occ=2.000000D+00 E=-2.827441D+00 16435 MO Center= 2.1D-14, 3.0D-16, 2.1D-14, r^2= 2.5D-01 16436 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16437 ----- ------------ --------------- ----- ------------ --------------- 16438 32 1.348584 1 Xe dyz 29 1.292247 1 Xe dxy 16439 26 -0.536404 1 Xe dyz 23 -0.513996 1 Xe dxy 16440 16441 Vector 23 Occ=2.000000D+00 E=-2.827441D+00 16442 MO Center= 2.8D-14, 2.3D-16, 2.8D-14, r^2= 2.5D-01 16443 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16444 ----- ------------ --------------- ----- ------------ --------------- 16445 30 1.612867 1 Xe dxz 24 -0.641524 1 Xe dxz 16446 31 -0.544052 1 Xe dyy 28 0.280215 1 Xe dxx 16447 33 0.263837 1 Xe dzz 25 0.216399 1 Xe dyy 16448 16449 Vector 24 Occ=2.000000D+00 E=-9.862384D-01 16450 MO Center= -1.1D-13, 6.0D-16, -1.1D-13, r^2= 1.2D+00 16451 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16452 ----- ------------ --------------- ----- ------------ --------------- 16453 5 0.693342 1 Xe s 4 0.518889 1 Xe s 16454 6 -0.463639 1 Xe s 3 -0.274505 1 Xe s 16455 16456 Vector 25 Occ=2.000000D+00 E=-4.962396D-01 16457 MO Center= -3.1D-13, 2.0D-16, -3.0D-13, r^2= 1.7D+00 16458 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16459 ----- ------------ --------------- ----- ------------ --------------- 16460 16 0.673627 1 Xe px 18 0.671913 1 Xe pz 16461 13 0.398045 1 Xe px 15 0.397032 1 Xe pz 16462 10 0.178571 1 Xe px 12 0.178116 1 Xe pz 16463 19 0.160565 1 Xe px 21 0.160156 1 Xe pz 16464 16465 Vector 26 Occ=2.000000D+00 E=-4.962396D-01 16466 MO Center= -5.6D-14, -2.1D-15, -5.6D-14, r^2= 1.7D+00 16467 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16468 ----- ------------ --------------- ----- ------------ --------------- 16469 17 0.951418 1 Xe py 14 0.562191 1 Xe py 16470 11 0.252210 1 Xe py 20 0.226779 1 Xe py 16471 16472 Vector 27 Occ=2.000000D+00 E=-4.962396D-01 16473 MO Center= -5.9D-14, 1.8D-15, -5.6D-14, r^2= 1.7D+00 16474 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16475 ----- ------------ --------------- ----- ------------ --------------- 16476 16 0.671896 1 Xe px 18 -0.673611 1 Xe pz 16477 13 0.397022 1 Xe px 15 -0.398035 1 Xe pz 16478 10 0.178112 1 Xe px 12 -0.178566 1 Xe pz 16479 19 0.160152 1 Xe px 21 -0.160561 1 Xe pz 16480 16481 Vector 28 Occ=0.000000D+00 E= 2.785620D-01 16482 MO Center= -1.5D-12, -1.4D-13, -2.9D-12, r^2= 4.3D+00 16483 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16484 ----- ------------ --------------- ----- ------------ --------------- 16485 6 5.133019 1 Xe s 5 1.720267 1 Xe s 16486 34 -1.318427 1 Xe dxx 37 -1.318427 1 Xe dyy 16487 39 -1.318427 1 Xe dzz 4 0.745386 1 Xe s 16488 28 0.691929 1 Xe dxx 31 0.691929 1 Xe dyy 16489 33 0.691929 1 Xe dzz 3 -0.386811 1 Xe s 16490 16491 Vector 29 Occ=0.000000D+00 E= 3.209017D-01 16492 MO Center= 2.4D-12, -3.6D-14, 2.5D-12, r^2= 5.0D+00 16493 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16494 ----- ------------ --------------- ----- ------------ --------------- 16495 21 0.967092 1 Xe pz 19 0.928856 1 Xe px 16496 18 -0.872166 1 Xe pz 16 -0.837684 1 Xe px 16497 15 -0.349463 1 Xe pz 13 -0.335646 1 Xe px 16498 16499 Vector 30 Occ=0.000000D+00 E= 3.209017D-01 16500 MO Center= -6.7D-13, 3.5D-13, 5.4D-13, r^2= 5.0D+00 16501 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16502 ----- ------------ --------------- ----- ------------ --------------- 16503 19 0.899069 1 Xe px 21 -0.870278 1 Xe pz 16504 16 -0.810820 1 Xe px 18 0.784856 1 Xe pz 16505 20 -0.482197 1 Xe py 17 0.434867 1 Xe py 16506 13 -0.324882 1 Xe px 15 0.314479 1 Xe pz 16507 14 0.174244 1 Xe py 16508 16509 Vector 31 Occ=0.000000D+00 E= 3.209017D-01 16510 MO Center= -9.1D-14, -1.7D-13, -1.5D-14, r^2= 5.0D+00 16511 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16512 ----- ------------ --------------- ----- ------------ --------------- 16513 20 1.251210 1 Xe py 17 -1.128397 1 Xe py 16514 14 -0.452130 1 Xe py 19 0.356547 1 Xe px 16515 21 -0.324919 1 Xe pz 16 -0.321550 1 Xe px 16516 18 0.293026 1 Xe pz 11 -0.192211 1 Xe py 16517 16518 Vector 32 Occ=0.000000D+00 E= 4.392708D-01 16519 MO Center= -1.4D-14, -1.3D-14, 1.4D-14, r^2= 1.9D+00 16520 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16521 ----- ------------ --------------- ----- ------------ --------------- 16522 35 0.868971 1 Xe dxy 38 -0.835430 1 Xe dyz 16523 37 -0.684403 1 Xe dyy 36 -0.667741 1 Xe dxz 16524 39 0.350801 1 Xe dzz 34 0.333602 1 Xe dxx 16525 29 0.294570 1 Xe dxy 32 -0.283200 1 Xe dyz 16526 31 -0.232004 1 Xe dyy 30 -0.226356 1 Xe dxz 16527 16528 Vector 33 Occ=0.000000D+00 E= 4.392708D-01 16529 MO Center= 6.4D-15, 6.5D-15, -6.2D-15, r^2= 1.9D+00 16530 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16531 ----- ------------ --------------- ----- ------------ --------------- 16532 35 0.977853 1 Xe dxy 38 -0.946144 1 Xe dyz 16533 37 0.605840 1 Xe dyy 36 0.593168 1 Xe dxz 16534 29 0.331480 1 Xe dxy 32 -0.320731 1 Xe dyz 16535 39 -0.307660 1 Xe dzz 34 -0.298180 1 Xe dxx 16536 31 0.205372 1 Xe dyy 30 0.201076 1 Xe dxz 16537 16538 Vector 34 Occ=0.000000D+00 E= 4.392708D-01 16539 MO Center= 1.3D-13, 2.2D-15, 1.3D-13, r^2= 1.9D+00 16540 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16541 ----- ------------ --------------- ----- ------------ --------------- 16542 36 1.582975 1 Xe dxz 30 0.536608 1 Xe dxz 16543 37 -0.515293 1 Xe dyy 39 0.278980 1 Xe dzz 16544 34 0.236313 1 Xe dxx 24 -0.189850 1 Xe dxz 16545 31 -0.174678 1 Xe dyy 16546 16547 Vector 35 Occ=0.000000D+00 E= 4.392708D-01 16548 MO Center= 1.2D-13, 4.0D-16, 1.1D-13, r^2= 1.9D+00 16549 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16550 ----- ------------ --------------- ----- ------------ --------------- 16551 34 0.919462 1 Xe dxx 39 -0.897676 1 Xe dzz 16552 28 0.311686 1 Xe dxx 33 -0.304300 1 Xe dzz 16553 16554 Vector 36 Occ=0.000000D+00 E= 4.392708D-01 16555 MO Center= 1.1D-13, -4.0D-16, 1.1D-13, r^2= 1.9D+00 16556 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16557 ----- ------------ --------------- ----- ------------ --------------- 16558 38 1.308041 1 Xe dyz 35 1.262138 1 Xe dxy 16559 32 0.443409 1 Xe dyz 29 0.427848 1 Xe dxy 16560 26 -0.156877 1 Xe dyz 23 -0.151372 1 Xe dxy 16561 16562 Vector 37 Occ=0.000000D+00 E= 1.366148D+00 16563 MO Center= 1.9D-14, 1.1D-15, 2.5D-14, r^2= 2.7D+00 16564 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16565 ----- ------------ --------------- ----- ------------ --------------- 16566 6 5.734945 1 Xe s 34 -2.755817 1 Xe dxx 16567 37 -2.755817 1 Xe dyy 39 -2.755817 1 Xe dzz 16568 28 1.670678 1 Xe dxx 31 1.670678 1 Xe dyy 16569 33 1.670678 1 Xe dzz 4 1.568163 1 Xe s 16570 5 -1.559051 1 Xe s 16571 16572 16573 Task times cpu: 2.4s wall: 2.4s 16574 16575 16576 NWChem Input Module 16577 ------------------- 16578 16579 16580 16581 NWChem DFT Module 16582 ----------------- 16583 16584 16585 16586 16587 Summary of "ao basis" -> "ao basis" (cartesian) 16588 ------------------------------------------------------------------------------ 16589 Tag Description Shells Functions and Types 16590 ---------------- ------------------------------ ------ --------------------- 16591 Xe user specified 14 39 6s5p3d 16592 16593 16594 Caching 1-el integrals 16595 16596 General Information 16597 ------------------- 16598 SCF calculation type: DFT 16599 Wavefunction type: closed shell. 16600 No. of atoms : 1 16601 No. of electrons : 54 16602 Alpha electrons : 27 16603 Beta electrons : 27 16604 Charge : 0 16605 Spin multiplicity: 1 16606 Use of symmetry is: off; symmetry adaption is: off 16607 Maximum number of iterations: 30 16608 AO basis - number of functions: 39 16609 number of shells: 14 16610 Convergence on energy requested: 1.00D-06 16611 Convergence on density requested: 1.00D-05 16612 Convergence on gradient requested: 5.00D-04 16613 16614 XC Information 16615 -------------- 16616 Slater Exchange Functional 1.000 local 16617 VWN V Correlation Functional 1.000 local 16618 16619 Grid Information 16620 ---------------- 16621 Grid used for XC integration: medium 16622 Radial quadrature: Mura-Knowles 16623 Angular quadrature: Lebedev. 16624 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 16625 --- ---------- --------- --------- --------- 16626 Xe 1.40 123 6.0 590 16627 Grid pruning is: on 16628 Number of quadrature shells: 123 16629 Spatial weights used: Erf1 16630 16631 Convergence Information 16632 ----------------------- 16633 Convergence aids based upon iterative change in 16634 total energy or number of iterations. 16635 Levelshifting, if invoked, occurs when the 16636 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 16637 DIIS, if invoked, will attempt to extrapolate 16638 using up to (NFOCK): 10 stored Fock matrices. 16639 16640 Damping( 0%) Levelshifting(0.5) DIIS 16641 --------------- ------------------- --------------- 16642 dE on: start ASAP start 16643 dE off: 2 iters 30 iters 30 iters 16644 16645 16646 Screening Tolerance Information 16647 ------------------------------- 16648 Density screening/tol_rho: 1.00D-10 16649 AO Gaussian exp screening on grid/accAOfunc: 14 16650 CD Gaussian exp screening on grid/accCDfunc: 20 16651 XC Gaussian exp screening on grid/accXCfunc: 20 16652 Schwarz screening/accCoul: 1.00D-08 16653 16654 ================================== 16655 === Current Density Functional === 16656 ================================== 16657 16658 1.00000000 Hartree-Fock Exchange 16659 1.00000000 OP Correlation (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 110, 10664 (1999) doi:10.1063/1.479012) 16660 16661 Superposition of Atomic Density Guess 16662 ------------------------------------- 16663 16664 Sum of atomic energies: -7231.25406038 16665 16666 Non-variational initial energy 16667 ------------------------------ 16668 16669 Total energy = -7231.254059 16670 1-e energy = -9930.471514 16671 2-e energy = 2699.217456 16672 HOMO = -0.458186 16673 LUMO = 0.296206 16674 16675 Time after variat. SCF: 95.5 16676 Time prior to 1st pass: 95.5 16677 16678 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 16679 Record size in doubles = 12289 No. of grid_pts per rec = 3070 16680 Max. records in memory = 8 Max. recs in file = 253312716 16681 16682 16683 Memory utilization after 1st SCF pass: 16684 Heap Space remaining (MW): 13.00 13002926 16685 Stack Space remaining (MW): 13.11 13106904 16686 16687 convergence iter energy DeltaE RMS-Dens Diis-err time 16688 ---------------- ----- ----------------- --------- --------- --------- ------ 16689 d= 0,ls=0.0,diis 1 -7233.9301203286 -7.23D+03 4.38D-03 4.59D-03 95.8 16690 d= 0,ls=0.0,diis 2 -7233.9308544074 -7.34D-04 6.62D-04 3.05D-04 96.2 16691 d= 0,ls=0.0,diis 3 -7233.9308752091 -2.08D-05 1.42D-04 2.41D-06 96.6 16692 d= 0,ls=0.0,diis 4 -7233.9308755696 -3.61D-07 1.32D-05 2.72D-08 97.0 16693 d= 0,ls=0.0,diis 5 -7233.9308755734 -3.77D-09 7.30D-07 1.28D-10 97.3 16694 16695 16696 Total DFT energy = -7233.930875573416 16697 One electron energy = -9932.046272667903 16698 Coulomb energy = 2879.694795135122 16699 Exchange-Corr. energy = -181.579398040634 16700 Nuclear repulsion energy = 0.000000000000 16701 16702 Numeric. integr. density = 54.000000032907 16703 16704 Total iterative time = 1.9s 16705 16706 16707 16708 DFT Final Molecular Orbital Analysis 16709 ------------------------------------ 16710 16711 Vector 17 Occ=2.000000D+00 E=-6.049294D+00 16712 MO Center= -7.2D-14, 1.3D-13, -7.6D-18, r^2= 1.9D-01 16713 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16714 ----- ------------ --------------- ----- ------------ --------------- 16715 13 0.926406 1 Xe px 14 0.747913 1 Xe py 16716 10 0.567450 1 Xe px 11 0.458118 1 Xe py 16717 7 -0.166146 1 Xe px 16718 16719 Vector 18 Occ=2.000000D+00 E=-6.049294D+00 16720 MO Center= 8.8D-14, -1.5D-13, -1.1D-16, r^2= 1.9D-01 16721 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16722 ----- ------------ --------------- ----- ------------ --------------- 16723 14 0.926408 1 Xe py 13 -0.747915 1 Xe px 16724 11 0.567450 1 Xe py 10 -0.458119 1 Xe px 16725 8 -0.166146 1 Xe py 16726 16727 Vector 19 Occ=2.000000D+00 E=-2.815760D+00 16728 MO Center= 1.6D-14, 1.2D-14, 7.4D-16, r^2= 2.5D-01 16729 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16730 ----- ------------ --------------- ----- ------------ --------------- 16731 33 0.975817 1 Xe dzz 29 -0.778959 1 Xe dxy 16732 28 -0.567161 1 Xe dxx 31 -0.408655 1 Xe dyy 16733 27 -0.388222 1 Xe dzz 23 0.309903 1 Xe dxy 16734 22 0.225641 1 Xe dxx 25 0.162581 1 Xe dyy 16735 16736 Vector 20 Occ=2.000000D+00 E=-2.815760D+00 16737 MO Center= 1.8D-14, 1.5D-14, 1.3D-16, r^2= 2.5D-01 16738 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16739 ----- ------------ --------------- ----- ------------ --------------- 16740 30 1.445961 1 Xe dxz 32 1.182266 1 Xe dyz 16741 24 -0.575265 1 Xe dxz 26 -0.470356 1 Xe dyz 16742 16743 Vector 21 Occ=2.000000D+00 E=-2.815760D+00 16744 MO Center= 9.0D-14, -1.1D-13, 8.4D-17, r^2= 2.5D-01 16745 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16746 ----- ------------ --------------- ----- ------------ --------------- 16747 32 1.445987 1 Xe dyz 30 -1.182285 1 Xe dxz 16748 26 -0.575275 1 Xe dyz 24 0.470363 1 Xe dxz 16749 16750 Vector 22 Occ=2.000000D+00 E=-2.815760D+00 16751 MO Center= 1.1D-13, -9.6D-14, -6.0D-17, r^2= 2.5D-01 16752 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16753 ----- ------------ --------------- ----- ------------ --------------- 16754 28 0.914981 1 Xe dxx 31 -0.916202 1 Xe dyy 16755 29 -0.368026 1 Xe dxy 22 -0.364018 1 Xe dxx 16756 25 0.364504 1 Xe dyy 16757 16758 Vector 23 Occ=2.000000D+00 E=-2.815760D+00 16759 MO Center= 1.3D-13, -1.4D-13, -1.1D-16, r^2= 2.5D-01 16760 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16761 ----- ------------ --------------- ----- ------------ --------------- 16762 29 1.657243 1 Xe dxy 23 -0.659322 1 Xe dxy 16763 33 0.458956 1 Xe dzz 31 -0.395555 1 Xe dyy 16764 27 -0.182592 1 Xe dzz 25 0.157369 1 Xe dyy 16765 16766 Vector 24 Occ=2.000000D+00 E=-9.770012D-01 16767 MO Center= -1.5D-13, 3.6D-14, -3.1D-15, r^2= 1.2D+00 16768 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16769 ----- ------------ --------------- ----- ------------ --------------- 16770 5 0.695178 1 Xe s 4 0.517870 1 Xe s 16771 6 -0.475974 1 Xe s 3 -0.274813 1 Xe s 16772 16773 Vector 25 Occ=2.000000D+00 E=-4.863334D-01 16774 MO Center= -1.9D-12, 1.9D-12, 2.2D-15, r^2= 1.7D+00 16775 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16776 ----- ------------ --------------- ----- ------------ --------------- 16777 16 0.671802 1 Xe px 17 -0.668306 1 Xe py 16778 13 0.397764 1 Xe px 14 -0.395693 1 Xe py 16779 10 0.178548 1 Xe px 11 -0.177619 1 Xe py 16780 19 0.163793 1 Xe px 20 -0.162941 1 Xe py 16781 16782 Vector 26 Occ=2.000000D+00 E=-4.863334D-01 16783 MO Center= -2.1D-13, 1.8D-13, -1.4D-15, r^2= 1.7D+00 16784 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16785 ----- ------------ --------------- ----- ------------ --------------- 16786 18 0.947600 1 Xe pz 15 0.561059 1 Xe pz 16787 12 0.251848 1 Xe pz 21 0.231036 1 Xe pz 16788 16789 Vector 27 Occ=2.000000D+00 E=-4.863334D-01 16790 MO Center= -8.2D-13, -4.3D-13, 9.1D-15, r^2= 1.7D+00 16791 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16792 ----- ------------ --------------- ----- ------------ --------------- 16793 17 0.671800 1 Xe py 16 0.668304 1 Xe px 16794 14 0.397762 1 Xe py 13 0.395692 1 Xe px 16795 11 0.178548 1 Xe py 10 0.177618 1 Xe px 16796 20 0.163793 1 Xe py 19 0.162940 1 Xe px 16797 16798 Vector 28 Occ=0.000000D+00 E= 2.807513D-01 16799 MO Center= -7.7D-11, -2.1D-10, -6.8D-14, r^2= 4.3D+00 16800 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16801 ----- ------------ --------------- ----- ------------ --------------- 16802 6 5.154719 1 Xe s 5 1.711946 1 Xe s 16803 34 -1.329252 1 Xe dxx 37 -1.329252 1 Xe dyy 16804 39 -1.329252 1 Xe dzz 4 0.758844 1 Xe s 16805 28 0.701952 1 Xe dxx 31 0.701952 1 Xe dyy 16806 33 0.701952 1 Xe dzz 3 -0.386908 1 Xe s 16807 16808 Vector 29 Occ=0.000000D+00 E= 3.222587D-01 16809 MO Center= -2.2D-13, 1.7D-13, 4.9D-14, r^2= 5.0D+00 16810 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16811 ----- ------------ --------------- ----- ------------ --------------- 16812 21 1.340253 1 Xe pz 18 -1.212368 1 Xe pz 16813 15 -0.486618 1 Xe pz 12 -0.207002 1 Xe pz 16814 16815 Vector 30 Occ=0.000000D+00 E= 3.222587D-01 16816 MO Center= -2.3D-12, 9.7D-13, 2.7D-16, r^2= 5.0D+00 16817 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16818 ----- ------------ --------------- ----- ------------ --------------- 16819 19 1.248505 1 Xe px 16 -1.129374 1 Xe px 16820 20 -0.487354 1 Xe py 13 -0.453306 1 Xe px 16821 17 0.440852 1 Xe py 10 -0.192831 1 Xe px 16822 14 0.176948 1 Xe py 16823 16824 Vector 31 Occ=0.000000D+00 E= 3.222587D-01 16825 MO Center= 8.0D-11, 2.0D-10, 3.0D-15, r^2= 5.0D+00 16826 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16827 ----- ------------ --------------- ----- ------------ --------------- 16828 20 1.248505 1 Xe py 17 -1.129374 1 Xe py 16829 19 0.487354 1 Xe px 14 -0.453306 1 Xe py 16830 16 -0.440852 1 Xe px 11 -0.192831 1 Xe py 16831 13 -0.176948 1 Xe px 16832 16833 Vector 32 Occ=0.000000D+00 E= 4.509082D-01 16834 MO Center= 7.4D-14, 5.9D-14, 6.8D-15, r^2= 1.9D+00 16835 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16836 ----- ------------ --------------- ----- ------------ --------------- 16837 39 0.816124 1 Xe dzz 36 -0.708537 1 Xe dxz 16838 35 -0.669489 1 Xe dxy 38 -0.584796 1 Xe dyz 16839 34 -0.467267 1 Xe dxx 37 -0.348857 1 Xe dyy 16840 33 0.276980 1 Xe dzz 30 -0.240466 1 Xe dxz 16841 29 -0.227214 1 Xe dxy 32 -0.198470 1 Xe dyz 16842 16843 Vector 33 Occ=0.000000D+00 E= 4.509082D-01 16844 MO Center= 9.3D-14, 7.6D-14, 1.2D-15, r^2= 1.9D+00 16845 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16846 ----- ------------ --------------- ----- ------------ --------------- 16847 36 1.206048 1 Xe dxz 38 1.002927 1 Xe dyz 16848 39 0.477403 1 Xe dzz 30 0.409314 1 Xe dxz 16849 35 -0.394478 1 Xe dxy 32 0.340377 1 Xe dyz 16850 34 -0.272815 1 Xe dxx 37 -0.204588 1 Xe dyy 16851 33 0.162023 1 Xe dzz 16852 16853 Vector 34 Occ=0.000000D+00 E= 4.509082D-01 16854 MO Center= 3.6D-13, -4.3D-13, 1.1D-15, r^2= 1.9D+00 16855 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16856 ----- ------------ --------------- ----- ------------ --------------- 16857 38 1.398715 1 Xe dyz 36 -1.160899 1 Xe dxz 16858 32 0.474702 1 Xe dyz 30 -0.393991 1 Xe dxz 16859 26 -0.168004 1 Xe dyz 16860 16861 Vector 35 Occ=0.000000D+00 E= 4.509082D-01 16862 MO Center= 4.4D-13, -3.6D-13, -1.3D-15, r^2= 1.9D+00 16863 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16864 ----- ------------ --------------- ----- ------------ --------------- 16865 37 -0.907238 1 Xe dyy 34 0.891666 1 Xe dxx 16866 31 -0.307902 1 Xe dyy 28 0.302617 1 Xe dxx 16867 35 -0.259453 1 Xe dxy 16868 16869 Vector 36 Occ=0.000000D+00 E= 4.509082D-01 16870 MO Center= 5.2D-13, -5.3D-13, 1.3D-15, r^2= 1.9D+00 16871 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16872 ----- ------------ --------------- ----- ------------ --------------- 16873 35 1.622732 1 Xe dxy 29 0.550729 1 Xe dxy 16874 39 0.455256 1 Xe dzz 37 -0.338744 1 Xe dyy 16875 23 -0.194911 1 Xe dxy 33 0.154507 1 Xe dzz 16876 16877 Vector 37 Occ=0.000000D+00 E= 1.372336D+00 16878 MO Center= 1.3D-12, 3.3D-12, 1.5D-16, r^2= 2.7D+00 16879 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16880 ----- ------------ --------------- ----- ------------ --------------- 16881 6 5.716712 1 Xe s 34 -2.751645 1 Xe dxx 16882 37 -2.751645 1 Xe dyy 39 -2.751645 1 Xe dzz 16883 28 1.669679 1 Xe dxx 31 1.669679 1 Xe dyy 16884 33 1.669679 1 Xe dzz 4 1.569082 1 Xe s 16885 5 -1.564780 1 Xe s 16886 16887 16888 Task times cpu: 2.3s wall: 2.3s 16889 16890 16891 NWChem Input Module 16892 ------------------- 16893 16894 16895 16896 NWChem DFT Module 16897 ----------------- 16898 16899 16900 16901 16902 Summary of "ao basis" -> "ao basis" (cartesian) 16903 ------------------------------------------------------------------------------ 16904 Tag Description Shells Functions and Types 16905 ---------------- ------------------------------ ------ --------------------- 16906 Xe user specified 14 39 6s5p3d 16907 16908 16909 Caching 1-el integrals 16910 16911 General Information 16912 ------------------- 16913 SCF calculation type: DFT 16914 Wavefunction type: closed shell. 16915 No. of atoms : 1 16916 No. of electrons : 54 16917 Alpha electrons : 27 16918 Beta electrons : 27 16919 Charge : 0 16920 Spin multiplicity: 1 16921 Use of symmetry is: off; symmetry adaption is: off 16922 Maximum number of iterations: 30 16923 AO basis - number of functions: 39 16924 number of shells: 14 16925 Convergence on energy requested: 1.00D-06 16926 Convergence on density requested: 1.00D-05 16927 Convergence on gradient requested: 5.00D-04 16928 16929 XC Information 16930 -------------- 16931 Slater Exchange Functional 1.000 local 16932 VWN V Correlation Functional 1.000 local 16933 16934 Grid Information 16935 ---------------- 16936 Grid used for XC integration: medium 16937 Radial quadrature: Mura-Knowles 16938 Angular quadrature: Lebedev. 16939 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 16940 --- ---------- --------- --------- --------- 16941 Xe 1.40 123 6.0 590 16942 Grid pruning is: on 16943 Number of quadrature shells: 123 16944 Spatial weights used: Erf1 16945 16946 Convergence Information 16947 ----------------------- 16948 Convergence aids based upon iterative change in 16949 total energy or number of iterations. 16950 Levelshifting, if invoked, occurs when the 16951 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 16952 DIIS, if invoked, will attempt to extrapolate 16953 using up to (NFOCK): 10 stored Fock matrices. 16954 16955 Damping( 0%) Levelshifting(0.5) DIIS 16956 --------------- ------------------- --------------- 16957 dE on: start ASAP start 16958 dE off: 2 iters 30 iters 30 iters 16959 16960 16961 Screening Tolerance Information 16962 ------------------------------- 16963 Density screening/tol_rho: 1.00D-10 16964 AO Gaussian exp screening on grid/accAOfunc: 14 16965 CD Gaussian exp screening on grid/accCDfunc: 20 16966 XC Gaussian exp screening on grid/accXCfunc: 20 16967 Schwarz screening/accCoul: 1.00D-08 16968 16969 ================================== 16970 === Current Density Functional === 16971 ================================== 16972 16973 1.00000000 Hartree-Fock Exchange 16974 1.00000000 OPT Correlation (NC Handy, AJ Cohen, Mol.Phys. 99, 607 (2001) doi:10.1080/00268970010023435) 16975 16976 Superposition of Atomic Density Guess 16977 ------------------------------------- 16978 16979 Sum of atomic energies: -7231.25406038 16980 16981 Non-variational initial energy 16982 ------------------------------ 16983 16984 Total energy = -7231.254059 16985 1-e energy = -9930.471514 16986 2-e energy = 2699.217456 16987 HOMO = -0.458186 16988 LUMO = 0.296206 16989 16990 Time after variat. SCF: 97.7 16991 Time prior to 1st pass: 97.7 16992 16993 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 16994 Record size in doubles = 12289 No. of grid_pts per rec = 3070 16995 Max. records in memory = 8 Max. recs in file = 253312716 16996 16997 16998 Memory utilization after 1st SCF pass: 16999 Heap Space remaining (MW): 13.00 13002926 17000 Stack Space remaining (MW): 13.11 13106904 17001 17002 convergence iter energy DeltaE RMS-Dens Diis-err time 17003 ---------------- ----- ----------------- --------- --------- --------- ------ 17004 d= 0,ls=0.0,diis 1 -7233.2298999551 -7.23D+03 3.12D-03 3.14D-03 98.2 17005 d= 0,ls=0.0,diis 2 -7233.2302389438 -3.39D-04 4.66D-04 1.45D-04 98.6 17006 d= 0,ls=0.0,diis 3 -7233.2302490041 -1.01D-05 9.95D-05 1.15D-06 99.0 17007 d= 0,ls=0.0,diis 4 -7233.2302491840 -1.80D-07 9.64D-06 1.86D-08 99.4 17008 17009 17010 Total DFT energy = -7233.230249183983 17011 One electron energy = -9931.662135831253 17012 Coulomb energy = 2879.300173106992 17013 Exchange-Corr. energy = -180.868286459722 17014 Nuclear repulsion energy = 0.000000000000 17015 17016 Numeric. integr. density = 54.000000034326 17017 17018 Total iterative time = 1.7s 17019 17020 17021 17022 DFT Final Molecular Orbital Analysis 17023 ------------------------------------ 17024 17025 Vector 17 Occ=2.000000D+00 E=-6.043483D+00 17026 MO Center= -5.5D-12, 4.2D-12, 5.5D-12, r^2= 1.9D-01 17027 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17028 ----- ------------ --------------- ----- ------------ --------------- 17029 14 1.190627 1 Xe py 11 0.729243 1 Xe py 17030 8 -0.213512 1 Xe py 17031 17032 Vector 18 Occ=2.000000D+00 E=-6.043483D+00 17033 MO Center= 4.2D-12, -5.2D-12, -4.2D-12, r^2= 1.9D-01 17034 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17035 ----- ------------ --------------- ----- ------------ --------------- 17036 13 0.842550 1 Xe px 15 -0.841250 1 Xe pz 17037 10 0.516051 1 Xe px 12 -0.515255 1 Xe pz 17038 7 -0.151092 1 Xe px 9 0.150859 1 Xe pz 17039 17040 Vector 19 Occ=2.000000D+00 E=-2.809806D+00 17041 MO Center= 1.9D-12, 2.7D-12, -1.9D-12, r^2= 2.5D-01 17042 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17043 ----- ------------ --------------- ----- ------------ --------------- 17044 30 1.560760 1 Xe dxz 24 -0.620893 1 Xe dxz 17045 31 -0.592365 1 Xe dyy 33 0.297347 1 Xe dzz 17046 28 0.295018 1 Xe dxx 25 0.235651 1 Xe dyy 17047 17048 Vector 20 Occ=2.000000D+00 E=-2.809806D+00 17049 MO Center= -3.5D-15, 6.7D-12, -2.8D-15, r^2= 2.5D-01 17050 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17051 ----- ------------ --------------- ----- ------------ --------------- 17052 29 1.319733 1 Xe dxy 32 1.321731 1 Xe dyz 17053 23 -0.525009 1 Xe dxy 26 -0.525804 1 Xe dyz 17054 17055 Vector 21 Occ=2.000000D+00 E=-2.809806D+00 17056 MO Center= 7.2D-12, 7.1D-16, -7.2D-12, r^2= 2.5D-01 17057 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17058 ----- ------------ --------------- ----- ------------ --------------- 17059 28 0.933897 1 Xe dxx 33 -0.933899 1 Xe dzz 17060 22 -0.371518 1 Xe dxx 27 0.371518 1 Xe dzz 17061 17062 Vector 22 Occ=2.000000D+00 E=-2.809806D+00 17063 MO Center= 7.2D-12, 6.7D-12, -7.2D-12, r^2= 2.5D-01 17064 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17065 ----- ------------ --------------- ----- ------------ --------------- 17066 29 1.321731 1 Xe dxy 32 -1.319733 1 Xe dyz 17067 23 -0.525804 1 Xe dxy 26 0.525009 1 Xe dyz 17068 17069 Vector 23 Occ=2.000000D+00 E=-2.809806D+00 17070 MO Center= 7.6D-12, 6.2D-12, -7.6D-12, r^2= 2.5D-01 17071 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17072 ----- ------------ --------------- ----- ------------ --------------- 17073 30 1.026005 1 Xe dxz 31 0.901106 1 Xe dyy 17074 28 -0.451321 1 Xe dxx 33 -0.449786 1 Xe dzz 17075 24 -0.408160 1 Xe dxz 25 -0.358473 1 Xe dyy 17076 22 0.179542 1 Xe dxx 27 0.178931 1 Xe dzz 17077 17078 Vector 24 Occ=2.000000D+00 E=-9.712994D-01 17079 MO Center= 3.0D-10, 2.7D-10, -3.0D-10, r^2= 1.2D+00 17080 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17081 ----- ------------ --------------- ----- ------------ --------------- 17082 5 0.690525 1 Xe s 4 0.519265 1 Xe s 17083 6 -0.484406 1 Xe s 3 -0.274113 1 Xe s 17084 17085 Vector 25 Occ=2.000000D+00 E=-4.814917D-01 17086 MO Center= -5.9D-10, 4.4D-12, 5.9D-10, r^2= 1.7D+00 17087 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17088 ----- ------------ --------------- ----- ------------ --------------- 17089 16 0.666905 1 Xe px 18 -0.666912 1 Xe pz 17090 13 0.395472 1 Xe px 15 -0.395477 1 Xe pz 17091 10 0.177541 1 Xe px 12 -0.177543 1 Xe pz 17092 19 0.166840 1 Xe px 21 -0.166842 1 Xe pz 17093 17094 Vector 26 Occ=2.000000D+00 E=-4.814917D-01 17095 MO Center= 2.8D-12, -5.4D-10, -2.8D-12, r^2= 1.7D+00 17096 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17097 ----- ------------ --------------- ----- ------------ --------------- 17098 17 0.943152 1 Xe py 14 0.559285 1 Xe py 17099 11 0.251083 1 Xe py 20 0.235949 1 Xe py 17100 17101 Vector 27 Occ=2.000000D+00 E=-4.814917D-01 17102 MO Center= -3.5D-12, 4.5D-12, 3.1D-12, r^2= 1.7D+00 17103 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17104 ----- ------------ --------------- ----- ------------ --------------- 17105 16 0.666912 1 Xe px 18 0.666905 1 Xe pz 17106 13 0.395477 1 Xe px 15 0.395472 1 Xe pz 17107 10 0.177543 1 Xe px 12 0.177541 1 Xe pz 17108 19 0.166842 1 Xe px 21 0.166840 1 Xe pz 17109 17110 Vector 28 Occ=0.000000D+00 E= 2.822473D-01 17111 MO Center= 1.4D-08, 1.2D-08, -1.4D-08, r^2= 4.3D+00 17112 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17113 ----- ------------ --------------- ----- ------------ --------------- 17114 6 5.151044 1 Xe s 5 1.714982 1 Xe s 17115 34 -1.327824 1 Xe dxx 37 -1.327824 1 Xe dyy 17116 39 -1.327824 1 Xe dzz 4 0.756469 1 Xe s 17117 28 0.699727 1 Xe dxx 31 0.699727 1 Xe dyy 17118 33 0.699727 1 Xe dzz 3 -0.387354 1 Xe s 17119 17120 Vector 29 Occ=0.000000D+00 E= 3.251021D-01 17121 MO Center= -1.3D-08, -4.0D-11, 1.4D-08, r^2= 5.0D+00 17122 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17123 ----- ------------ --------------- ----- ------------ --------------- 17124 21 -0.962339 1 Xe pz 19 0.931605 1 Xe px 17125 18 0.873561 1 Xe pz 16 -0.845662 1 Xe px 17126 15 0.351108 1 Xe pz 13 -0.339895 1 Xe px 17127 17128 Vector 30 Occ=0.000000D+00 E= 3.251021D-01 17129 MO Center= -4.2D-11, -1.2D-08, 4.2D-11, r^2= 5.0D+00 17130 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17131 ----- ------------ --------------- ----- ------------ --------------- 17132 20 1.339397 1 Xe py 17 -1.215834 1 Xe py 17133 14 -0.488677 1 Xe py 11 -0.207917 1 Xe py 17134 17135 Vector 31 Occ=0.000000D+00 E= 3.251021D-01 17136 MO Center= -2.1D-10, -3.9D-11, -1.3D-10, r^2= 5.0D+00 17137 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17138 ----- ------------ --------------- ----- ------------ --------------- 17139 19 0.962339 1 Xe px 21 0.931605 1 Xe pz 17140 16 -0.873561 1 Xe px 18 -0.845662 1 Xe pz 17141 13 -0.351108 1 Xe px 15 -0.339895 1 Xe pz 17142 17143 Vector 32 Occ=0.000000D+00 E= 4.549293D-01 17144 MO Center= 6.7D-12, 1.2D-11, -6.8D-12, r^2= 1.9D+00 17145 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17146 ----- ------------ --------------- ----- ------------ --------------- 17147 36 1.517240 1 Xe dxz 37 -0.578043 1 Xe dyy 17148 30 0.514956 1 Xe dxz 39 0.290106 1 Xe dzz 17149 34 0.287936 1 Xe dxx 31 -0.196189 1 Xe dyy 17150 24 -0.182240 1 Xe dxz 17151 17152 Vector 33 Occ=0.000000D+00 E= 4.549293D-01 17153 MO Center= -7.6D-15, 3.3D-11, -1.4D-14, r^2= 1.9D+00 17154 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17155 ----- ------------ --------------- ----- ------------ --------------- 17156 35 1.284532 1 Xe dxy 38 1.286235 1 Xe dyz 17157 29 0.435974 1 Xe dxy 32 0.436552 1 Xe dyz 17158 23 -0.154289 1 Xe dxy 26 -0.154494 1 Xe dyz 17159 17160 Vector 34 Occ=0.000000D+00 E= 4.549293D-01 17161 MO Center= 4.0D-11, -7.6D-15, -4.0D-11, r^2= 1.9D+00 17162 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17163 ----- ------------ --------------- ----- ------------ --------------- 17164 34 0.908911 1 Xe dxx 39 -0.908894 1 Xe dzz 17165 28 0.308487 1 Xe dxx 33 -0.308481 1 Xe dzz 17166 17167 Vector 35 Occ=0.000000D+00 E= 4.549293D-01 17168 MO Center= 3.7D-11, 3.3D-11, -3.7D-11, r^2= 1.9D+00 17169 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17170 ----- ------------ --------------- ----- ------------ --------------- 17171 35 1.286234 1 Xe dxy 38 -1.284530 1 Xe dyz 17172 29 0.436552 1 Xe dxy 32 -0.435973 1 Xe dyz 17173 23 -0.154493 1 Xe dxy 26 0.154289 1 Xe dyz 17174 17175 Vector 36 Occ=0.000000D+00 E= 4.549293D-01 17176 MO Center= 3.0D-11, 2.7D-11, -3.0D-11, r^2= 1.9D+00 17177 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17178 ----- ------------ --------------- ----- ------------ --------------- 17179 36 1.001197 1 Xe dxz 37 0.875979 1 Xe dyy 17180 34 -0.438687 1 Xe dxx 39 -0.437292 1 Xe dzz 17181 30 0.339809 1 Xe dxz 31 0.297310 1 Xe dyy 17182 17183 Vector 37 Occ=0.000000D+00 E= 1.376007D+00 17184 MO Center= -1.4D-10, -1.2D-10, 1.4D-10, r^2= 2.7D+00 17185 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17186 ----- ------------ --------------- ----- ------------ --------------- 17187 6 5.719932 1 Xe s 34 -2.752962 1 Xe dxx 17188 37 -2.752962 1 Xe dyy 39 -2.752962 1 Xe dzz 17189 28 1.672859 1 Xe dxx 31 1.672859 1 Xe dyy 17190 33 1.672859 1 Xe dzz 4 1.574613 1 Xe s 17191 5 -1.566408 1 Xe s 17192 17193 17194 Task times cpu: 2.1s wall: 2.1s 17195 17196 17197 NWChem Input Module 17198 ------------------- 17199 17200 17201 17202 NWChem DFT Module 17203 ----------------- 17204 17205 17206 17207 17208 Summary of "ao basis" -> "ao basis" (cartesian) 17209 ------------------------------------------------------------------------------ 17210 Tag Description Shells Functions and Types 17211 ---------------- ------------------------------ ------ --------------------- 17212 Xe user specified 14 39 6s5p3d 17213 17214 17215 Caching 1-el integrals 17216 17217 General Information 17218 ------------------- 17219 SCF calculation type: DFT 17220 Wavefunction type: closed shell. 17221 No. of atoms : 1 17222 No. of electrons : 54 17223 Alpha electrons : 27 17224 Beta electrons : 27 17225 Charge : 0 17226 Spin multiplicity: 1 17227 Use of symmetry is: off; symmetry adaption is: off 17228 Maximum number of iterations: 30 17229 AO basis - number of functions: 39 17230 number of shells: 14 17231 Convergence on energy requested: 1.00D-06 17232 Convergence on density requested: 1.00D-05 17233 Convergence on gradient requested: 5.00D-04 17234 17235 XC Information 17236 -------------- 17237 Slater Exchange Functional 1.000 local 17238 VWN V Correlation Functional 1.000 local 17239 17240 Grid Information 17241 ---------------- 17242 Grid used for XC integration: medium 17243 Radial quadrature: Mura-Knowles 17244 Angular quadrature: Lebedev. 17245 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 17246 --- ---------- --------- --------- --------- 17247 Xe 1.40 123 6.0 590 17248 Grid pruning is: on 17249 Number of quadrature shells: 123 17250 Spatial weights used: Erf1 17251 17252 Convergence Information 17253 ----------------------- 17254 Convergence aids based upon iterative change in 17255 total energy or number of iterations. 17256 Levelshifting, if invoked, occurs when the 17257 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 17258 DIIS, if invoked, will attempt to extrapolate 17259 using up to (NFOCK): 10 stored Fock matrices. 17260 17261 Damping( 0%) Levelshifting(0.5) DIIS 17262 --------------- ------------------- --------------- 17263 dE on: start ASAP start 17264 dE off: 2 iters 30 iters 30 iters 17265 17266 17267 Screening Tolerance Information 17268 ------------------------------- 17269 Density screening/tol_rho: 1.00D-10 17270 AO Gaussian exp screening on grid/accAOfunc: 14 17271 CD Gaussian exp screening on grid/accCDfunc: 20 17272 XC Gaussian exp screening on grid/accXCfunc: 20 17273 Schwarz screening/accCoul: 1.00D-08 17274 17275 ================================== 17276 === Current Density Functional === 17277 ================================== 17278 17279 1.00000000 Hartree-Fock Exchange 17280 1.00000000 FT97 Correlation (M Filatov, W Thiel, Int.J.Quant.Chem. 62, 603 (1997) doi:10.1002/(SICI)1097-461X(1997)62:6<603::AID-QUA4>3.0.CO;2-#) 17281 17282 Superposition of Atomic Density Guess 17283 ------------------------------------- 17284 17285 Sum of atomic energies: -7231.25406038 17286 17287 Non-variational initial energy 17288 ------------------------------ 17289 17290 Total energy = -7231.254059 17291 1-e energy = -9930.471514 17292 2-e energy = 2699.217456 17293 HOMO = -0.458186 17294 LUMO = 0.296206 17295 17296 Time after variat. SCF: 99.8 17297 Time prior to 1st pass: 99.8 17298 17299 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 17300 Record size in doubles = 12289 No. of grid_pts per rec = 3070 17301 Max. records in memory = 8 Max. recs in file = 253312716 17302 17303 17304 Memory utilization after 1st SCF pass: 17305 Heap Space remaining (MW): 13.00 13002926 17306 Stack Space remaining (MW): 13.11 13106904 17307 17308 convergence iter energy DeltaE RMS-Dens Diis-err time 17309 ---------------- ----- ----------------- --------- --------- --------- ------ 17310 d= 0,ls=0.0,diis 1 -7234.2184291851 -7.23D+03 5.21D-03 2.54D-02 100.2 17311 d= 0,ls=0.0,diis 2 -7234.2188686112 -4.39D-04 5.47D-04 1.88D-04 100.6 17312 d= 0,ls=0.0,diis 3 -7234.2188822856 -1.37D-05 1.00D-04 3.69D-06 101.0 17313 d= 0,ls=0.0,diis 4 -7234.2188825769 -2.91D-07 5.58D-06 6.19D-09 101.4 17314 17315 17316 Total DFT energy = -7234.218882576884 17317 One electron energy = -9931.854067940274 17318 Coulomb energy = 2879.501449997850 17319 Exchange-Corr. energy = -181.866264634460 17320 Nuclear repulsion energy = 0.000000000000 17321 17322 Numeric. integr. density = 54.000000034721 17323 17324 Total iterative time = 1.6s 17325 17326 17327 17328 DFT Final Molecular Orbital Analysis 17329 ------------------------------------ 17330 17331 Vector 17 Occ=2.000000D+00 E=-6.075337D+00 17332 MO Center= 3.7D-16, -2.3D-16, -3.4D-16, r^2= 1.9D-01 17333 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17334 ----- ------------ --------------- ----- ------------ --------------- 17335 13 1.185416 1 Xe px 10 0.725671 1 Xe px 17336 7 -0.212406 1 Xe px 17337 17338 Vector 18 Occ=2.000000D+00 E=-6.075337D+00 17339 MO Center= 4.2D-16, -1.8D-16, -6.7D-17, r^2= 1.9D-01 17340 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17341 ----- ------------ --------------- ----- ------------ --------------- 17342 14 1.185461 1 Xe py 11 0.725698 1 Xe py 17343 8 -0.212414 1 Xe py 17344 17345 Vector 19 Occ=2.000000D+00 E=-2.837313D+00 17346 MO Center= -1.9D-16, -2.5D-17, -3.0D-16, r^2= 2.5D-01 17347 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17348 ----- ------------ --------------- ----- ------------ --------------- 17349 33 0.976216 1 Xe dzz 28 -0.869998 1 Xe dxx 17350 27 -0.388235 1 Xe dzz 22 0.345993 1 Xe dxx 17351 30 -0.181730 1 Xe dxz 17352 17353 Vector 20 Occ=2.000000D+00 E=-2.837313D+00 17354 MO Center= 3.6D-16, 1.7D-16, -2.2D-17, r^2= 2.5D-01 17355 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17356 ----- ------------ --------------- ----- ------------ --------------- 17357 31 1.046224 1 Xe dyy 28 -0.611648 1 Xe dxx 17358 33 -0.434576 1 Xe dzz 25 -0.416077 1 Xe dyy 17359 32 -0.327068 1 Xe dyz 22 0.243249 1 Xe dxx 17360 30 -0.215978 1 Xe dxz 27 0.172828 1 Xe dzz 17361 17362 Vector 21 Occ=2.000000D+00 E=-2.837313D+00 17363 MO Center= -3.8D-18, -6.9D-17, 7.6D-18, r^2= 2.5D-01 17364 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17365 ----- ------------ --------------- ----- ------------ --------------- 17366 32 1.821085 1 Xe dyz 26 -0.724234 1 Xe dyz 17367 30 -0.256376 1 Xe dxz 31 0.175681 1 Xe dyy 17368 17369 Vector 22 Occ=2.000000D+00 E=-2.837313D+00 17370 MO Center= -3.3D-16, -1.7D-16, 7.1D-16, r^2= 2.5D-01 17371 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17372 ----- ------------ --------------- ----- ------------ --------------- 17373 30 1.819963 1 Xe dxz 24 -0.723788 1 Xe dxz 17374 32 0.223476 1 Xe dyz 29 -0.214457 1 Xe dxy 17375 28 -0.155304 1 Xe dxx 17376 17377 Vector 23 Occ=2.000000D+00 E=-2.837313D+00 17378 MO Center= -2.7D-16, 4.2D-16, 3.6D-17, r^2= 2.5D-01 17379 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17380 ----- ------------ --------------- ----- ------------ --------------- 17381 29 1.848726 1 Xe dxy 23 -0.735227 1 Xe dxy 17382 30 0.181841 1 Xe dxz 17383 17384 Vector 24 Occ=2.000000D+00 E=-9.831948D-01 17385 MO Center= -3.9D-16, -1.3D-15, 2.0D-15, r^2= 1.2D+00 17386 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17387 ----- ------------ --------------- ----- ------------ --------------- 17388 5 0.678843 1 Xe s 4 0.548884 1 Xe s 17389 6 -0.498849 1 Xe s 3 -0.275109 1 Xe s 17390 17391 Vector 25 Occ=2.000000D+00 E=-4.919963D-01 17392 MO Center= -1.3D-15, 4.7D-16, 9.7D-17, r^2= 1.7D+00 17393 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17394 ----- ------------ --------------- ----- ------------ --------------- 17395 16 0.844494 1 Xe px 13 0.500777 1 Xe px 17396 17 -0.372116 1 Xe py 10 0.224694 1 Xe px 17397 14 -0.220662 1 Xe py 19 0.212765 1 Xe px 17398 18 -0.188582 1 Xe pz 17399 17400 Vector 26 Occ=2.000000D+00 E=-4.919963D-01 17401 MO Center= -5.5D-16, -8.5D-16, -2.2D-16, r^2= 1.7D+00 17402 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17403 ----- ------------ --------------- ----- ------------ --------------- 17404 17 0.845777 1 Xe py 14 0.501538 1 Xe py 17405 16 0.311626 1 Xe px 18 -0.273414 1 Xe pz 17406 11 0.225035 1 Xe py 20 0.213088 1 Xe py 17407 13 0.184791 1 Xe px 15 -0.162132 1 Xe pz 17408 17409 Vector 27 Occ=2.000000D+00 E=-4.919963D-01 17410 MO Center= 4.4D-15, 2.1D-15, 1.2D-14, r^2= 1.7D+00 17411 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17412 ----- ------------ --------------- ----- ------------ --------------- 17413 18 0.881411 1 Xe pz 15 0.522669 1 Xe pz 17414 16 0.277350 1 Xe px 12 0.234517 1 Xe pz 17415 21 0.222066 1 Xe pz 17 0.182744 1 Xe py 17416 13 0.164466 1 Xe px 17417 17418 Vector 28 Occ=0.000000D+00 E= 2.777356D-01 17419 MO Center= -4.3D-15, -1.8D-14, 6.9D-15, r^2= 4.2D+00 17420 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17421 ----- ------------ --------------- ----- ------------ --------------- 17422 6 5.026726 1 Xe s 5 1.755720 1 Xe s 17423 34 -1.267668 1 Xe dxx 37 -1.267668 1 Xe dyy 17424 39 -1.267668 1 Xe dzz 4 0.704249 1 Xe s 17425 28 0.654057 1 Xe dxx 31 0.654057 1 Xe dyy 17426 33 0.654057 1 Xe dzz 3 -0.388695 1 Xe s 17427 17428 Vector 29 Occ=0.000000D+00 E= 3.226878D-01 17429 MO Center= 6.8D-15, 1.7D-15, 1.3D-15, r^2= 5.0D+00 17430 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17431 ----- ------------ --------------- ----- ------------ --------------- 17432 21 1.285130 1 Xe pz 18 -1.167702 1 Xe pz 17433 15 -0.469451 1 Xe pz 19 -0.369361 1 Xe px 17434 16 0.335611 1 Xe px 12 -0.199653 1 Xe pz 17435 17436 Vector 30 Occ=0.000000D+00 E= 3.226878D-01 17437 MO Center= -4.5D-15, 1.6D-15, -5.0D-16, r^2= 5.0D+00 17438 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17439 ----- ------------ --------------- ----- ------------ --------------- 17440 19 1.245405 1 Xe px 16 -1.131606 1 Xe px 17441 13 -0.454940 1 Xe px 21 0.376029 1 Xe pz 17442 18 -0.341669 1 Xe pz 20 0.317663 1 Xe py 17443 17 -0.288637 1 Xe py 10 -0.193481 1 Xe px 17444 17445 Vector 31 Occ=0.000000D+00 E= 3.226878D-01 17446 MO Center= -2.7D-15, 7.4D-15, -1.7D-16, r^2= 5.0D+00 17447 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17448 ----- ------------ --------------- ----- ------------ --------------- 17449 20 1.298875 1 Xe py 17 -1.180191 1 Xe py 17450 14 -0.474472 1 Xe py 19 -0.325392 1 Xe px 17451 16 0.295660 1 Xe px 11 -0.201788 1 Xe py 17452 17453 Vector 32 Occ=0.000000D+00 E= 4.426495D-01 17454 MO Center= -1.1D-15, 5.1D-15, -1.9D-14, r^2= 1.9D+00 17455 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17456 ----- ------------ --------------- ----- ------------ --------------- 17457 39 0.968137 1 Xe dzz 37 -0.834871 1 Xe dyy 17458 33 0.327700 1 Xe dzz 31 -0.282591 1 Xe dyy 17459 17460 Vector 33 Occ=0.000000D+00 E= 4.426495D-01 17461 MO Center= 3.2D-15, 5.1D-16, -5.8D-16, r^2= 1.9D+00 17462 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17463 ----- ------------ --------------- ----- ------------ --------------- 17464 34 1.040549 1 Xe dxx 37 -0.635460 1 Xe dyy 17465 39 -0.405090 1 Xe dzz 28 0.352210 1 Xe dxx 17466 31 -0.215094 1 Xe dyy 17467 17468 Vector 34 Occ=0.000000D+00 E= 4.426495D-01 17469 MO Center= 6.9D-16, 1.6D-15, -7.0D-16, r^2= 1.9D+00 17470 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17471 ----- ------------ --------------- ----- ------------ --------------- 17472 35 1.662706 1 Xe dxy 29 0.562801 1 Xe dxy 17473 38 -0.521515 1 Xe dyz 36 -0.514495 1 Xe dxz 17474 23 -0.199051 1 Xe dxy 32 -0.176525 1 Xe dyz 17475 30 -0.174149 1 Xe dxz 17476 17477 Vector 35 Occ=0.000000D+00 E= 4.426495D-01 17478 MO Center= -2.0D-16, 2.8D-16, -1.5D-16, r^2= 1.9D+00 17479 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17480 ----- ------------ --------------- ----- ------------ --------------- 17481 38 1.524719 1 Xe dyz 36 -0.973735 1 Xe dxz 17482 32 0.516094 1 Xe dyz 30 -0.329595 1 Xe dxz 17483 26 -0.182531 1 Xe dyz 35 0.177000 1 Xe dxy 17484 17485 Vector 36 Occ=0.000000D+00 E= 4.426495D-01 17486 MO Center= -1.4D-16, -1.7D-16, -1.5D-15, r^2= 1.9D+00 17487 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17488 ----- ------------ --------------- ----- ------------ --------------- 17489 36 1.446211 1 Xe dxz 38 0.841070 1 Xe dyz 17490 35 0.710947 1 Xe dxy 30 0.489521 1 Xe dxz 17491 32 0.284690 1 Xe dyz 29 0.240645 1 Xe dxy 17492 24 -0.173133 1 Xe dxz 17493 17494 Vector 37 Occ=0.000000D+00 E= 1.351457D+00 17495 MO Center= 2.2D-16, 9.7D-17, 4.3D-16, r^2= 2.8D+00 17496 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17497 ----- ------------ --------------- ----- ------------ --------------- 17498 6 5.835386 1 Xe s 34 -2.787610 1 Xe dxx 17499 37 -2.787610 1 Xe dyy 39 -2.787610 1 Xe dzz 17500 28 1.714288 1 Xe dxx 31 1.714288 1 Xe dyy 17501 33 1.714288 1 Xe dzz 4 1.641654 1 Xe s 17502 5 -1.548770 1 Xe s 17503 17504 17505 Task times cpu: 2.0s wall: 2.0s 17506 17507 17508 NWChem Input Module 17509 ------------------- 17510 17511 17512 17513 NWChem DFT Module 17514 ----------------- 17515 17516 17517 17518 17519 Summary of "ao basis" -> "ao basis" (cartesian) 17520 ------------------------------------------------------------------------------ 17521 Tag Description Shells Functions and Types 17522 ---------------- ------------------------------ ------ --------------------- 17523 Xe user specified 14 39 6s5p3d 17524 17525 17526 Caching 1-el integrals 17527 17528 General Information 17529 ------------------- 17530 SCF calculation type: DFT 17531 Wavefunction type: closed shell. 17532 No. of atoms : 1 17533 No. of electrons : 54 17534 Alpha electrons : 27 17535 Beta electrons : 27 17536 Charge : 0 17537 Spin multiplicity: 1 17538 Use of symmetry is: off; symmetry adaption is: off 17539 Maximum number of iterations: 30 17540 AO basis - number of functions: 39 17541 number of shells: 14 17542 Convergence on energy requested: 1.00D-06 17543 Convergence on density requested: 1.00D-05 17544 Convergence on gradient requested: 5.00D-04 17545 17546 XC Information 17547 -------------- 17548 Slater Exchange Functional 1.000 local 17549 VWN V Correlation Functional 1.000 local 17550 17551 Grid Information 17552 ---------------- 17553 Grid used for XC integration: medium 17554 Radial quadrature: Mura-Knowles 17555 Angular quadrature: Lebedev. 17556 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 17557 --- ---------- --------- --------- --------- 17558 Xe 1.40 123 6.0 590 17559 Grid pruning is: on 17560 Number of quadrature shells: 123 17561 Spatial weights used: Erf1 17562 17563 Convergence Information 17564 ----------------------- 17565 Convergence aids based upon iterative change in 17566 total energy or number of iterations. 17567 Levelshifting, if invoked, occurs when the 17568 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 17569 DIIS, if invoked, will attempt to extrapolate 17570 using up to (NFOCK): 10 stored Fock matrices. 17571 17572 Damping( 0%) Levelshifting(0.5) DIIS 17573 --------------- ------------------- --------------- 17574 dE on: start ASAP start 17575 dE off: 2 iters 30 iters 30 iters 17576 17577 17578 Screening Tolerance Information 17579 ------------------------------- 17580 Density screening/tol_rho: 1.00D-10 17581 AO Gaussian exp screening on grid/accAOfunc: 14 17582 CD Gaussian exp screening on grid/accCDfunc: 20 17583 XC Gaussian exp screening on grid/accXCfunc: 20 17584 Schwarz screening/accCoul: 1.00D-08 17585 17586 ================================== 17587 === Current Density Functional === 17588 ================================== 17589 17590 1.00000000 Hartree-Fock Exchange 17591 1.00000000 PBE Correlation (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) 17592 17593 Superposition of Atomic Density Guess 17594 ------------------------------------- 17595 17596 Sum of atomic energies: -7231.25406038 17597 17598 Non-variational initial energy 17599 ------------------------------ 17600 17601 Total energy = -7231.254059 17602 1-e energy = -9930.471514 17603 2-e energy = 2699.217456 17604 HOMO = -0.458186 17605 LUMO = 0.296206 17606 17607 Time after variat. SCF: 101.8 17608 Time prior to 1st pass: 101.8 17609 17610 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 17611 Record size in doubles = 12289 No. of grid_pts per rec = 3070 17612 Max. records in memory = 8 Max. recs in file = 253312716 17613 17614 17615 Memory utilization after 1st SCF pass: 17616 Heap Space remaining (MW): 13.00 13002926 17617 Stack Space remaining (MW): 13.11 13106904 17618 17619 convergence iter energy DeltaE RMS-Dens Diis-err time 17620 ---------------- ----- ----------------- --------- --------- --------- ------ 17621 d= 0,ls=0.0,diis 1 -7234.1796158940 -7.23D+03 5.79D-03 8.27D-03 102.2 17622 d= 0,ls=0.0,diis 2 -7234.1808056728 -1.19D-03 8.92D-04 4.89D-04 102.6 17623 d= 0,ls=0.0,diis 3 -7234.1808389440 -3.33D-05 2.09D-04 5.65D-06 103.0 17624 d= 0,ls=0.0,diis 4 -7234.1808399398 -9.96D-07 1.61D-05 6.37D-08 103.3 17625 d= 0,ls=0.0,diis 5 -7234.1808399501 -1.02D-08 1.76D-06 3.86D-10 103.7 17626 17627 17628 Total DFT energy = -7234.180839950061 17629 One electron energy = -9932.361438686683 17630 Coulomb energy = 2880.020638209810 17631 Exchange-Corr. energy = -181.840039473189 17632 Nuclear repulsion energy = 0.000000000000 17633 17634 Numeric. integr. density = 54.000000031640 17635 17636 Total iterative time = 1.9s 17637 17638 17639 17640 DFT Final Molecular Orbital Analysis 17641 ------------------------------------ 17642 17643 Vector 17 Occ=2.000000D+00 E=-6.062266D+00 17644 MO Center= -1.9D-15, -3.7D-12, -5.6D-14, r^2= 1.9D-01 17645 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17646 ----- ------------ --------------- ----- ------------ --------------- 17647 15 1.190833 1 Xe pz 12 0.729223 1 Xe pz 17648 9 -0.213496 1 Xe pz 17649 17650 Vector 18 Occ=2.000000D+00 E=-6.062266D+00 17651 MO Center= -2.6D-14, 4.3D-12, 5.9D-14, r^2= 1.9D-01 17652 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17653 ----- ------------ --------------- ----- ------------ --------------- 17654 14 1.190850 1 Xe py 11 0.729234 1 Xe py 17655 8 -0.213499 1 Xe py 17656 17657 Vector 19 Occ=2.000000D+00 E=-2.826375D+00 17658 MO Center= 1.2D-14, 2.0D-16, -1.4D-14, r^2= 2.5D-01 17659 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17660 ----- ------------ --------------- ----- ------------ --------------- 17661 28 0.935083 1 Xe dxx 33 -0.932412 1 Xe dzz 17662 22 -0.371951 1 Xe dxx 27 0.370889 1 Xe dzz 17663 17664 Vector 20 Occ=2.000000D+00 E=-2.826375D+00 17665 MO Center= 1.2D-14, 1.8D-16, -1.4D-14, r^2= 2.5D-01 17666 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17667 ----- ------------ --------------- ----- ------------ --------------- 17668 30 1.867500 1 Xe dxz 24 -0.742842 1 Xe dxz 17669 17670 Vector 21 Occ=2.000000D+00 E=-2.826375D+00 17671 MO Center= 1.1D-15, 3.4D-12, 3.4D-14, r^2= 2.5D-01 17672 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17673 ----- ------------ --------------- ----- ------------ --------------- 17674 29 1.867725 1 Xe dxy 23 -0.742931 1 Xe dxy 17675 17676 Vector 22 Occ=2.000000D+00 E=-2.826375D+00 17677 MO Center= -9.8D-15, 3.4D-12, 2.0D-14, r^2= 2.5D-01 17678 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17679 ----- ------------ --------------- ----- ------------ --------------- 17680 32 1.867469 1 Xe dyz 26 -0.742829 1 Xe dyz 17681 17682 Vector 23 Occ=2.000000D+00 E=-2.826375D+00 17683 MO Center= -9.3D-15, 4.6D-12, 4.1D-14, r^2= 2.5D-01 17684 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17685 ----- ------------ --------------- ----- ------------ --------------- 17686 31 1.078321 1 Xe dyy 33 -0.541328 1 Xe dzz 17687 28 -0.536992 1 Xe dxx 25 -0.428927 1 Xe dyy 17688 27 0.215326 1 Xe dzz 22 0.213601 1 Xe dxx 17689 17690 Vector 24 Occ=2.000000D+00 E=-9.859572D-01 17691 MO Center= -1.3D-14, -2.1D-11, -8.6D-14, r^2= 1.2D+00 17692 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17693 ----- ------------ --------------- ----- ------------ --------------- 17694 5 0.693270 1 Xe s 4 0.518237 1 Xe s 17695 6 -0.462065 1 Xe s 3 -0.274486 1 Xe s 17696 17697 Vector 25 Occ=2.000000D+00 E=-4.960770D-01 17698 MO Center= 6.3D-16, -4.4D-11, -4.4D-13, r^2= 1.7D+00 17699 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17700 ----- ------------ --------------- ----- ------------ --------------- 17701 17 0.951612 1 Xe py 14 0.562293 1 Xe py 17702 11 0.252262 1 Xe py 20 0.226532 1 Xe py 17703 17704 Vector 26 Occ=2.000000D+00 E=-4.960770D-01 17705 MO Center= -4.7D-15, -9.8D-12, 7.1D-14, r^2= 1.7D+00 17706 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17707 ----- ------------ --------------- ----- ------------ --------------- 17708 18 0.951611 1 Xe pz 15 0.562293 1 Xe pz 17709 12 0.252261 1 Xe pz 21 0.226532 1 Xe pz 17710 17711 Vector 27 Occ=2.000000D+00 E=-4.960770D-01 17712 MO Center= -1.6D-13, -9.8D-12, -5.0D-14, r^2= 1.7D+00 17713 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17714 ----- ------------ --------------- ----- ------------ --------------- 17715 16 0.951659 1 Xe px 13 0.562321 1 Xe px 17716 10 0.252274 1 Xe px 19 0.226544 1 Xe px 17717 17718 Vector 28 Occ=0.000000D+00 E= 2.795489D-01 17719 MO Center= -3.6D-11, -6.2D-10, -3.1D-12, r^2= 4.3D+00 17720 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17721 ----- ------------ --------------- ----- ------------ --------------- 17722 6 5.132992 1 Xe s 5 1.720356 1 Xe s 17723 34 -1.318408 1 Xe dxx 37 -1.318408 1 Xe dyy 17724 39 -1.318408 1 Xe dzz 4 0.745194 1 Xe s 17725 28 0.691817 1 Xe dxx 31 0.691817 1 Xe dyy 17726 33 0.691817 1 Xe dzz 3 -0.386840 1 Xe s 17727 17728 Vector 29 Occ=0.000000D+00 E= 3.216220D-01 17729 MO Center= 3.4D-10, 4.0D-10, 5.6D-12, r^2= 5.0D+00 17730 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17731 ----- ------------ --------------- ----- ------------ --------------- 17732 20 1.020635 1 Xe py 17 -0.920296 1 Xe py 17733 19 0.869733 1 Xe px 16 -0.784229 1 Xe px 17734 14 -0.368737 1 Xe py 13 -0.314219 1 Xe px 17735 11 -0.156762 1 Xe py 17736 17737 Vector 30 Occ=0.000000D+00 E= 3.216220D-01 17738 MO Center= 6.7D-15, -8.0D-12, -1.8D-12, r^2= 5.0D+00 17739 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17740 ----- ------------ --------------- ----- ------------ --------------- 17741 21 1.340943 1 Xe pz 18 -1.209114 1 Xe pz 17742 15 -0.484459 1 Xe pz 12 -0.205959 1 Xe pz 17743 17744 Vector 31 Occ=0.000000D+00 E= 3.216220D-01 17745 MO Center= -3.1D-10, 2.5D-10, -5.4D-13, r^2= 5.0D+00 17746 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17747 ----- ------------ --------------- ----- ------------ --------------- 17748 19 1.020680 1 Xe px 16 -0.920336 1 Xe px 17749 20 -0.869795 1 Xe py 17 0.784285 1 Xe py 17750 13 -0.368754 1 Xe px 14 0.314242 1 Xe py 17751 10 -0.156769 1 Xe px 17752 17753 Vector 32 Occ=0.000000D+00 E= 4.391858D-01 17754 MO Center= 9.3D-14, 1.2D-15, -8.0D-14, r^2= 1.9D+00 17755 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17756 ----- ------------ --------------- ----- ------------ --------------- 17757 34 0.909890 1 Xe dxx 39 -0.907205 1 Xe dzz 17758 28 0.308495 1 Xe dxx 33 -0.307584 1 Xe dzz 17759 17760 Vector 33 Occ=0.000000D+00 E= 4.391858D-01 17761 MO Center= 6.1D-14, 1.4D-15, -1.2D-13, r^2= 1.9D+00 17762 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17763 ----- ------------ --------------- ----- ------------ --------------- 17764 36 1.817099 1 Xe dxz 30 0.616081 1 Xe dxz 17765 24 -0.217981 1 Xe dxz 17766 17767 Vector 34 Occ=0.000000D+00 E= 4.391858D-01 17768 MO Center= -7.7D-15, 1.8D-11, 1.8D-13, r^2= 1.9D+00 17769 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17770 ----- ------------ --------------- ----- ------------ --------------- 17771 35 1.817662 1 Xe dxy 29 0.616271 1 Xe dxy 17772 23 -0.218049 1 Xe dxy 17773 17774 Vector 35 Occ=0.000000D+00 E= 4.391858D-01 17775 MO Center= -4.8D-14, 1.8D-11, 1.4D-13, r^2= 1.9D+00 17776 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17777 ----- ------------ --------------- ----- ------------ --------------- 17778 38 1.817428 1 Xe dyz 32 0.616192 1 Xe dyz 17779 26 -0.218021 1 Xe dyz 17780 17781 Vector 36 Occ=0.000000D+00 E= 4.391858D-01 17782 MO Center= -2.8D-14, 2.1D-11, 1.6D-13, r^2= 1.9D+00 17783 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17784 ----- ------------ --------------- ----- ------------ --------------- 17785 37 1.049350 1 Xe dyy 39 -0.526860 1 Xe dzz 17786 34 -0.522491 1 Xe dxx 31 0.355778 1 Xe dyy 17787 33 -0.178630 1 Xe dzz 28 -0.177148 1 Xe dxx 17788 17789 Vector 37 Occ=0.000000D+00 E= 1.366454D+00 17790 MO Center= 5.9D-13, 7.1D-12, 4.5D-14, r^2= 2.7D+00 17791 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17792 ----- ------------ --------------- ----- ------------ --------------- 17793 6 5.735317 1 Xe s 34 -2.755967 1 Xe dxx 17794 37 -2.755967 1 Xe dyy 39 -2.755967 1 Xe dzz 17795 28 1.671249 1 Xe dxx 31 1.671249 1 Xe dyy 17796 33 1.671249 1 Xe dzz 4 1.568998 1 Xe s 17797 5 -1.559702 1 Xe s 17798 17799 17800 Task times cpu: 2.3s wall: 2.3s 17801 17802 17803 NWChem Input Module 17804 ------------------- 17805 17806 17807 17808 NWChem DFT Module 17809 ----------------- 17810 17811 17812 17813 17814 Summary of "ao basis" -> "ao basis" (cartesian) 17815 ------------------------------------------------------------------------------ 17816 Tag Description Shells Functions and Types 17817 ---------------- ------------------------------ ------ --------------------- 17818 Xe user specified 14 39 6s5p3d 17819 17820 17821 Caching 1-el integrals 17822 17823 General Information 17824 ------------------- 17825 SCF calculation type: DFT 17826 Wavefunction type: closed shell. 17827 No. of atoms : 1 17828 No. of electrons : 54 17829 Alpha electrons : 27 17830 Beta electrons : 27 17831 Charge : 0 17832 Spin multiplicity: 1 17833 Use of symmetry is: off; symmetry adaption is: off 17834 Maximum number of iterations: 30 17835 AO basis - number of functions: 39 17836 number of shells: 14 17837 Convergence on energy requested: 1.00D-06 17838 Convergence on density requested: 1.00D-05 17839 Convergence on gradient requested: 5.00D-04 17840 17841 XC Information 17842 -------------- 17843 Slater Exchange Functional 1.000 local 17844 VWN V Correlation Functional 1.000 local 17845 17846 Grid Information 17847 ---------------- 17848 Grid used for XC integration: medium 17849 Radial quadrature: Mura-Knowles 17850 Angular quadrature: Lebedev. 17851 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 17852 --- ---------- --------- --------- --------- 17853 Xe 1.40 123 6.0 590 17854 Grid pruning is: on 17855 Number of quadrature shells: 123 17856 Spatial weights used: Erf1 17857 17858 Convergence Information 17859 ----------------------- 17860 Convergence aids based upon iterative change in 17861 total energy or number of iterations. 17862 Levelshifting, if invoked, occurs when the 17863 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 17864 DIIS, if invoked, will attempt to extrapolate 17865 using up to (NFOCK): 10 stored Fock matrices. 17866 17867 Damping( 0%) Levelshifting(0.5) DIIS 17868 --------------- ------------------- --------------- 17869 dE on: start ASAP start 17870 dE off: 2 iters 30 iters 30 iters 17871 17872 17873 Screening Tolerance Information 17874 ------------------------------- 17875 Density screening/tol_rho: 1.00D-10 17876 AO Gaussian exp screening on grid/accAOfunc: 14 17877 CD Gaussian exp screening on grid/accCDfunc: 20 17878 XC Gaussian exp screening on grid/accXCfunc: 20 17879 Schwarz screening/accCoul: 1.00D-08 17880 17881 ================================== 17882 === Current Density Functional === 17883 ================================== 17884 17885 1.00000000 Hartree-Fock Exchange 17886 1.00000000 PKZB Correlation (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) 17887 17888 Superposition of Atomic Density Guess 17889 ------------------------------------- 17890 17891 Sum of atomic energies: -7231.25406038 17892 17893 Non-variational initial energy 17894 ------------------------------ 17895 17896 Total energy = -7231.254059 17897 1-e energy = -9930.471514 17898 2-e energy = 2699.217456 17899 HOMO = -0.458186 17900 LUMO = 0.296206 17901 17902 Time after variat. SCF: 104.1 17903 Time prior to 1st pass: 104.1 17904 17905 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 17906 Record size in doubles = 12289 No. of grid_pts per rec = 3070 17907 Max. records in memory = 8 Max. recs in file = 253312716 17908 17909 17910 Memory utilization after 1st SCF pass: 17911 Heap Space remaining (MW): 13.00 13002926 17912 Stack Space remaining (MW): 13.11 13106904 17913 17914 convergence iter energy DeltaE RMS-Dens Diis-err time 17915 ---------------- ----- ----------------- --------- --------- --------- ------ 17916 d= 0,ls=0.0,diis 1 -7234.1973680032 -7.23D+03 5.54D-03 8.09D-03 104.5 17917 d= 0,ls=0.0,diis 2 -7234.1984939786 -1.13D-03 8.64D-04 4.66D-04 104.9 17918 d= 0,ls=0.0,diis 3 -7234.1985258122 -3.18D-05 2.00D-04 5.46D-06 105.3 17919 d= 0,ls=0.0,diis 4 -7234.1985267843 -9.72D-07 1.59D-05 6.60D-08 105.8 17920 d= 0,ls=0.0,diis 5 -7234.1985267950 -1.07D-08 1.78D-06 3.85D-10 106.2 17921 17922 17923 Total DFT energy = -7234.198526794986 17924 One electron energy = -9932.320921312188 17925 Coulomb energy = 2879.979085900421 17926 Exchange-Corr. energy = -181.856691383219 17927 Nuclear repulsion energy = 0.000000000000 17928 17929 Numeric. integr. density = 54.000000031769 17930 17931 Total iterative time = 2.1s 17932 17933 17934 17935 DFT Final Molecular Orbital Analysis 17936 ------------------------------------ 17937 17938 Vector 17 Occ=2.000000D+00 E=-6.063303D+00 17939 MO Center= -6.1D-15, -6.9D-16, -6.1D-17, r^2= 1.9D-01 17940 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17941 ----- ------------ --------------- ----- ------------ --------------- 17942 15 1.159540 1 Xe pz 12 0.710047 1 Xe pz 17943 14 -0.271618 1 Xe py 9 -0.207879 1 Xe pz 17944 11 -0.166326 1 Xe py 17945 17946 Vector 18 Occ=2.000000D+00 E=-6.063303D+00 17947 MO Center= 6.3D-15, 7.3D-17, -2.0D-16, r^2= 1.9D-01 17948 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17949 ----- ------------ --------------- ----- ------------ --------------- 17950 13 1.190898 1 Xe px 10 0.729249 1 Xe px 17951 7 -0.213501 1 Xe px 17952 17953 Vector 19 Occ=2.000000D+00 E=-2.827067D+00 17954 MO Center= 2.0D-18, -5.5D-16, 8.1D-16, r^2= 2.5D-01 17955 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17956 ----- ------------ --------------- ----- ------------ --------------- 17957 31 0.949358 1 Xe dyy 33 -0.916968 1 Xe dzz 17958 25 -0.377623 1 Xe dyy 27 0.364740 1 Xe dzz 17959 17960 Vector 20 Occ=2.000000D+00 E=-2.827067D+00 17961 MO Center= -2.6D-19, 2.2D-16, -3.2D-17, r^2= 2.5D-01 17962 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17963 ----- ------------ --------------- ----- ------------ --------------- 17964 32 1.867144 1 Xe dyz 26 -0.742689 1 Xe dyz 17965 17966 Vector 21 Occ=2.000000D+00 E=-2.827067D+00 17967 MO Center= 6.1D-15, 2.8D-17, -7.4D-18, r^2= 2.5D-01 17968 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17969 ----- ------------ --------------- ----- ------------ --------------- 17970 29 1.426294 1 Xe dxy 30 1.206217 1 Xe dxz 17971 23 -0.567333 1 Xe dxy 24 -0.479794 1 Xe dxz 17972 17973 Vector 22 Occ=2.000000D+00 E=-2.827067D+00 17974 MO Center= 5.9D-15, -8.4D-17, 1.3D-16, r^2= 2.5D-01 17975 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17976 ----- ------------ --------------- ----- ------------ --------------- 17977 30 1.426358 1 Xe dxz 29 -1.206075 1 Xe dxy 17978 24 -0.567359 1 Xe dxz 23 0.479737 1 Xe dxy 17979 17980 Vector 23 Occ=2.000000D+00 E=-2.827067D+00 17981 MO Center= 8.4D-15, -3.6D-17, 1.1D-16, r^2= 2.5D-01 17982 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17983 ----- ------------ --------------- ----- ------------ --------------- 17984 28 1.077959 1 Xe dxx 33 -0.566978 1 Xe dzz 17985 31 -0.510981 1 Xe dyy 22 -0.428777 1 Xe dxx 17986 27 0.225525 1 Xe dzz 25 0.203252 1 Xe dyy 17987 17988 Vector 24 Occ=2.000000D+00 E=-9.862828D-01 17989 MO Center= -5.3D-14, 1.5D-15, -1.1D-15, r^2= 1.2D+00 17990 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17991 ----- ------------ --------------- ----- ------------ --------------- 17992 5 0.692531 1 Xe s 4 0.517300 1 Xe s 17993 6 -0.465693 1 Xe s 3 -0.274255 1 Xe s 17994 17995 Vector 25 Occ=2.000000D+00 E=-4.962639D-01 17996 MO Center= -5.9D-13, 3.3D-14, 4.5D-15, r^2= 1.7D+00 17997 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17998 ----- ------------ --------------- ----- ------------ --------------- 17999 16 0.949795 1 Xe px 13 0.561286 1 Xe px 18000 10 0.251808 1 Xe px 19 0.226659 1 Xe px 18001 18002 Vector 26 Occ=2.000000D+00 E=-4.962639D-01 18003 MO Center= -1.5D-14, -3.4D-14, 9.4D-16, r^2= 1.7D+00 18004 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18005 ----- ------------ --------------- ----- ------------ --------------- 18006 17 0.949787 1 Xe py 14 0.561281 1 Xe py 18007 11 0.251806 1 Xe py 20 0.226657 1 Xe py 18008 18009 Vector 27 Occ=2.000000D+00 E=-4.962639D-01 18010 MO Center= -1.5D-14, 1.5D-16, -3.8D-15, r^2= 1.7D+00 18011 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18012 ----- ------------ --------------- ----- ------------ --------------- 18013 18 0.951181 1 Xe pz 15 0.562105 1 Xe pz 18014 12 0.252176 1 Xe pz 21 0.226990 1 Xe pz 18015 18016 Vector 28 Occ=0.000000D+00 E= 2.804025D-01 18017 MO Center= -1.4D-10, -3.6D-15, -4.1D-14, r^2= 4.3D+00 18018 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18019 ----- ------------ --------------- ----- ------------ --------------- 18020 6 5.134258 1 Xe s 5 1.719027 1 Xe s 18021 34 -1.319322 1 Xe dxx 37 -1.319322 1 Xe dyy 18022 39 -1.319322 1 Xe dzz 4 0.749612 1 Xe s 18023 28 0.694130 1 Xe dxx 31 0.694130 1 Xe dyy 18024 33 0.694130 1 Xe dzz 3 -0.387143 1 Xe s 18025 18026 Vector 29 Occ=0.000000D+00 E= 3.223239D-01 18027 MO Center= -3.1D-14, 1.6D-14, 4.0D-14, r^2= 5.0D+00 18028 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18029 ----- ------------ --------------- ----- ------------ --------------- 18030 20 1.318867 1 Xe py 17 -1.189599 1 Xe py 18031 14 -0.476682 1 Xe py 21 -0.242310 1 Xe pz 18032 18 0.218560 1 Xe pz 11 -0.202651 1 Xe py 18033 18034 Vector 30 Occ=0.000000D+00 E= 3.223239D-01 18035 MO Center= -4.1D-14, -1.9D-15, 1.1D-14, r^2= 5.0D+00 18036 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18037 ----- ------------ --------------- ----- ------------ --------------- 18038 21 1.318867 1 Xe pz 18 -1.189599 1 Xe pz 18039 15 -0.476682 1 Xe pz 20 0.242310 1 Xe py 18040 17 -0.218560 1 Xe py 12 -0.202651 1 Xe pz 18041 18042 Vector 31 Occ=0.000000D+00 E= 3.223239D-01 18043 MO Center= 1.3D-10, -2.7D-15, 3.1D-14, r^2= 5.0D+00 18044 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18045 ----- ------------ --------------- ----- ------------ --------------- 18046 19 1.340941 1 Xe px 16 -1.209510 1 Xe px 18047 13 -0.484661 1 Xe px 10 -0.206042 1 Xe px 18048 18049 Vector 32 Occ=0.000000D+00 E= 4.405326D-01 18050 MO Center= -2.1D-16, -6.4D-15, -4.2D-14, r^2= 1.9D+00 18051 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18052 ----- ------------ --------------- ----- ------------ --------------- 18053 38 1.665291 1 Xe dyz 32 0.564591 1 Xe dyz 18054 37 0.370467 1 Xe dyy 39 -0.357884 1 Xe dzz 18055 26 -0.199759 1 Xe dyz 18056 18057 Vector 33 Occ=0.000000D+00 E= 4.405326D-01 18058 MO Center= -7.1D-20, 5.5D-15, -1.2D-15, r^2= 1.9D+00 18059 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18060 ----- ------------ --------------- ----- ------------ --------------- 18061 37 0.834412 1 Xe dyy 39 -0.831025 1 Xe dzz 18062 38 -0.728500 1 Xe dyz 31 0.282894 1 Xe dyy 18063 33 -0.281746 1 Xe dzz 32 -0.246986 1 Xe dyz 18064 18065 Vector 34 Occ=0.000000D+00 E= 4.405326D-01 18066 MO Center= 5.6D-14, -2.9D-17, -1.9D-16, r^2= 1.9D+00 18067 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18068 ----- ------------ --------------- ----- ------------ --------------- 18069 36 1.769411 1 Xe dxz 30 0.599891 1 Xe dxz 18070 35 0.410802 1 Xe dxy 24 -0.212248 1 Xe dxz 18071 18072 Vector 35 Occ=0.000000D+00 E= 4.405326D-01 18073 MO Center= 4.5D-14, -4.1D-15, 5.1D-16, r^2= 1.9D+00 18074 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18075 ----- ------------ --------------- ----- ------------ --------------- 18076 35 1.770620 1 Xe dxy 29 0.600301 1 Xe dxy 18077 36 -0.411171 1 Xe dxz 23 -0.212393 1 Xe dxy 18078 18079 Vector 36 Occ=0.000000D+00 E= 4.405326D-01 18080 MO Center= 5.0D-14, -3.9D-15, 1.9D-15, r^2= 1.9D+00 18081 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18082 ----- ------------ --------------- ----- ------------ --------------- 18083 34 1.048662 1 Xe dxx 39 -0.531450 1 Xe dzz 18084 37 -0.517212 1 Xe dyy 28 0.355532 1 Xe dxx 18085 33 -0.180180 1 Xe dzz 31 -0.175353 1 Xe dyy 18086 18087 Vector 37 Occ=0.000000D+00 E= 1.369466D+00 18088 MO Center= 2.3D-12, 3.9D-16, 1.4D-16, r^2= 2.7D+00 18089 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18090 ----- ------------ --------------- ----- ------------ --------------- 18091 6 5.733617 1 Xe s 34 -2.755091 1 Xe dxx 18092 37 -2.755091 1 Xe dyy 39 -2.755091 1 Xe dzz 18093 28 1.668596 1 Xe dxx 31 1.668596 1 Xe dyy 18094 33 1.668596 1 Xe dzz 4 1.564260 1 Xe s 18095 5 -1.557941 1 Xe s 18096 18097 18098 Task times cpu: 2.5s wall: 2.5s 18099 18100 18101 NWChem Input Module 18102 ------------------- 18103 18104 18105 18106 NWChem DFT Module 18107 ----------------- 18108 18109 18110 18111 18112 Summary of "ao basis" -> "ao basis" (cartesian) 18113 ------------------------------------------------------------------------------ 18114 Tag Description Shells Functions and Types 18115 ---------------- ------------------------------ ------ --------------------- 18116 Xe user specified 14 39 6s5p3d 18117 18118 18119 Caching 1-el integrals 18120 18121 General Information 18122 ------------------- 18123 SCF calculation type: DFT 18124 Wavefunction type: closed shell. 18125 No. of atoms : 1 18126 No. of electrons : 54 18127 Alpha electrons : 27 18128 Beta electrons : 27 18129 Charge : 0 18130 Spin multiplicity: 1 18131 Use of symmetry is: off; symmetry adaption is: off 18132 Maximum number of iterations: 30 18133 AO basis - number of functions: 39 18134 number of shells: 14 18135 Convergence on energy requested: 1.00D-06 18136 Convergence on density requested: 1.00D-05 18137 Convergence on gradient requested: 5.00D-04 18138 18139 XC Information 18140 -------------- 18141 Slater Exchange Functional 1.000 local 18142 VWN V Correlation Functional 1.000 local 18143 18144 Grid Information 18145 ---------------- 18146 Grid used for XC integration: medium 18147 Radial quadrature: Mura-Knowles 18148 Angular quadrature: Lebedev. 18149 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 18150 --- ---------- --------- --------- --------- 18151 Xe 1.40 123 6.0 590 18152 Grid pruning is: on 18153 Number of quadrature shells: 123 18154 Spatial weights used: Erf1 18155 18156 Convergence Information 18157 ----------------------- 18158 Convergence aids based upon iterative change in 18159 total energy or number of iterations. 18160 Levelshifting, if invoked, occurs when the 18161 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 18162 DIIS, if invoked, will attempt to extrapolate 18163 using up to (NFOCK): 10 stored Fock matrices. 18164 18165 Damping( 0%) Levelshifting(0.5) DIIS 18166 --------------- ------------------- --------------- 18167 dE on: start ASAP start 18168 dE off: 2 iters 30 iters 30 iters 18169 18170 18171 Screening Tolerance Information 18172 ------------------------------- 18173 Density screening/tol_rho: 1.00D-10 18174 AO Gaussian exp screening on grid/accAOfunc: 14 18175 CD Gaussian exp screening on grid/accCDfunc: 20 18176 XC Gaussian exp screening on grid/accXCfunc: 20 18177 Schwarz screening/accCoul: 1.00D-08 18178 18179 ================================== 18180 === Current Density Functional === 18181 ================================== 18182 18183 1.00000000 Hartree-Fock Exchange 18184 1.00000000 SOGGA11 Correlation (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) 18185 18186 Superposition of Atomic Density Guess 18187 ------------------------------------- 18188 18189 Sum of atomic energies: -7231.25406038 18190 18191 Non-variational initial energy 18192 ------------------------------ 18193 18194 Total energy = -7231.254059 18195 1-e energy = -9930.471514 18196 2-e energy = 2699.217456 18197 HOMO = -0.458186 18198 LUMO = 0.296206 18199 18200 Time after variat. SCF: 106.6 18201 Time prior to 1st pass: 106.6 18202 18203 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 18204 Record size in doubles = 12289 No. of grid_pts per rec = 3070 18205 Max. records in memory = 8 Max. recs in file = 253312716 18206 18207 18208 Memory utilization after 1st SCF pass: 18209 Heap Space remaining (MW): 13.00 13002926 18210 Stack Space remaining (MW): 13.11 13106904 18211 18212 convergence iter energy DeltaE RMS-Dens Diis-err time 18213 ---------------- ----- ----------------- --------- --------- --------- ------ 18214 d= 0,ls=0.0,diis 1 -7237.5980926134 -7.24D+03 1.29D-02 7.26D-01 107.0 18215 d= 0,ls=0.0,diis 2 -7237.6034863453 -5.39D-03 1.83D-03 1.30D-03 107.3 18216 d= 0,ls=0.0,diis 3 -7237.6036079839 -1.22D-04 2.43D-04 2.92D-05 107.7 18217 d= 0,ls=0.0,diis 4 -7237.6036119637 -3.98D-06 4.14D-05 6.94D-07 108.1 18218 d= 0,ls=0.0,diis 5 -7237.6036120500 -8.63D-08 7.05D-06 7.04D-09 108.5 18219 18220 18221 Total DFT energy = -7237.603612050026 18222 One electron energy = -9931.969086668816 18223 Coulomb energy = 2879.646292197453 18224 Exchange-Corr. energy = -185.280817578662 18225 Nuclear repulsion energy = 0.000000000000 18226 18227 Numeric. integr. density = 54.000000032113 18228 18229 Total iterative time = 1.9s 18230 18231 18232 18233 DFT Final Molecular Orbital Analysis 18234 ------------------------------------ 18235 18236 Vector 17 Occ=2.000000D+00 E=-6.086320D+00 18237 MO Center= 6.3D-16, -9.0D-16, -4.5D-17, r^2= 1.9D-01 18238 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18239 ----- ------------ --------------- ----- ------------ --------------- 18240 13 0.977888 1 Xe px 15 0.673139 1 Xe pz 18241 10 0.596959 1 Xe px 12 0.410922 1 Xe pz 18242 7 -0.174406 1 Xe px 18243 18244 Vector 18 Occ=2.000000D+00 E=-6.086320D+00 18245 MO Center= -2.3D-16, 1.8D-16, -2.0D-16, r^2= 1.9D-01 18246 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18247 ----- ------------ --------------- ----- ------------ --------------- 18248 15 0.981308 1 Xe pz 13 -0.648482 1 Xe px 18249 12 0.599047 1 Xe pz 10 -0.395870 1 Xe px 18250 14 -0.205811 1 Xe py 9 -0.175016 1 Xe pz 18251 18252 Vector 19 Occ=2.000000D+00 E=-2.823365D+00 18253 MO Center= -7.1D-17, 6.1D-17, 7.2D-17, r^2= 2.5D-01 18254 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18255 ----- ------------ --------------- ----- ------------ --------------- 18256 28 1.015956 1 Xe dxx 31 -0.809849 1 Xe dyy 18257 22 -0.403606 1 Xe dxx 25 0.321726 1 Xe dyy 18258 33 -0.206108 1 Xe dzz 29 0.161227 1 Xe dxy 18259 18260 Vector 20 Occ=2.000000D+00 E=-2.823365D+00 18261 MO Center= 1.1D-17, 2.3D-17, -4.9D-17, r^2= 2.5D-01 18262 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18263 ----- ------------ --------------- ----- ------------ --------------- 18264 33 1.024277 1 Xe dzz 31 -0.670344 1 Xe dyy 18265 29 0.450751 1 Xe dxy 27 -0.406911 1 Xe dzz 18266 28 -0.353933 1 Xe dxx 25 0.266305 1 Xe dyy 18267 32 -0.212597 1 Xe dyz 23 -0.179069 1 Xe dxy 18268 18269 Vector 21 Occ=2.000000D+00 E=-2.823365D+00 18270 MO Center= -1.7D-16, 1.9D-16, -1.4D-17, r^2= 2.5D-01 18271 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18272 ----- ------------ --------------- ----- ------------ --------------- 18273 29 1.778830 1 Xe dxy 23 -0.706671 1 Xe dxy 18274 32 0.314836 1 Xe dyz 31 0.231895 1 Xe dyy 18275 33 -0.214750 1 Xe dzz 30 0.180638 1 Xe dxz 18276 18277 Vector 22 Occ=2.000000D+00 E=-2.823365D+00 18278 MO Center= -1.8D-16, 8.1D-17, -2.9D-16, r^2= 2.5D-01 18279 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18280 ----- ------------ --------------- ----- ------------ --------------- 18281 30 1.750154 1 Xe dxz 24 -0.695278 1 Xe dxz 18282 32 -0.648649 1 Xe dyz 26 0.257687 1 Xe dyz 18283 18284 Vector 23 Occ=2.000000D+00 E=-2.823365D+00 18285 MO Center= -1.8D-17, 4.1D-18, 2.2D-16, r^2= 2.5D-01 18286 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18287 ----- ------------ --------------- ----- ------------ --------------- 18288 32 1.710002 1 Xe dyz 26 -0.679328 1 Xe dyz 18289 30 0.630933 1 Xe dxz 29 -0.310356 1 Xe dxy 18290 24 -0.250649 1 Xe dxz 33 0.160906 1 Xe dzz 18291 18292 Vector 24 Occ=2.000000D+00 E=-9.754711D-01 18293 MO Center= 1.5D-15, -1.5D-16, 1.0D-15, r^2= 1.3D+00 18294 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18295 ----- ------------ --------------- ----- ------------ --------------- 18296 5 0.685684 1 Xe s 4 0.441881 1 Xe s 18297 6 -0.386125 1 Xe s 3 -0.262806 1 Xe s 18298 18299 Vector 25 Occ=2.000000D+00 E=-4.989147D-01 18300 MO Center= 4.0D-15, 1.7D-15, -2.1D-15, r^2= 1.7D+00 18301 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18302 ----- ------------ --------------- ----- ------------ --------------- 18303 16 0.782700 1 Xe px 13 0.459353 1 Xe px 18304 17 0.413649 1 Xe py 18 -0.345086 1 Xe pz 18305 14 0.242763 1 Xe py 10 0.205146 1 Xe px 18306 15 -0.202525 1 Xe pz 19 0.187962 1 Xe px 18307 18308 Vector 26 Occ=2.000000D+00 E=-4.989147D-01 18309 MO Center= -6.8D-15, 2.1D-15, -1.9D-15, r^2= 1.7D+00 18310 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18311 ----- ------------ --------------- ----- ------------ --------------- 18312 17 0.854063 1 Xe py 14 0.501235 1 Xe py 18313 16 -0.399299 1 Xe px 13 -0.234342 1 Xe px 18314 11 0.223850 1 Xe py 20 0.205099 1 Xe py 18315 18316 Vector 27 Occ=2.000000D+00 E=-4.989147D-01 18317 MO Center= 1.1D-15, 1.9D-16, 2.0D-15, r^2= 1.7D+00 18318 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18319 ----- ------------ --------------- ----- ------------ --------------- 18320 18 0.877371 1 Xe pz 15 0.514914 1 Xe pz 18321 16 0.361593 1 Xe px 12 0.229959 1 Xe pz 18322 13 0.212213 1 Xe px 21 0.210697 1 Xe pz 18323 18324 Vector 28 Occ=0.000000D+00 E= 2.939431D-01 18325 MO Center= 1.5D-14, 4.3D-14, 2.0D-14, r^2= 4.4D+00 18326 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18327 ----- ------------ --------------- ----- ------------ --------------- 18328 6 5.320897 1 Xe s 5 1.667117 1 Xe s 18329 34 -1.411290 1 Xe dxx 37 -1.411290 1 Xe dyy 18330 39 -1.411290 1 Xe dzz 4 0.810348 1 Xe s 18331 28 0.753110 1 Xe dxx 31 0.753110 1 Xe dyy 18332 33 0.753110 1 Xe dzz 3 -0.384489 1 Xe s 18333 18334 Vector 29 Occ=0.000000D+00 E= 3.356203D-01 18335 MO Center= 1.6D-14, -3.9D-14, -5.0D-15, r^2= 5.0D+00 18336 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18337 ----- ------------ --------------- ----- ------------ --------------- 18338 20 1.267559 1 Xe py 17 -1.144248 1 Xe py 18339 14 -0.455931 1 Xe py 19 -0.409328 1 Xe px 18340 16 0.369507 1 Xe px 11 -0.192969 1 Xe py 18341 21 0.152677 1 Xe pz 18342 18343 Vector 30 Occ=0.000000D+00 E= 3.356203D-01 18344 MO Center= -2.4D-14, -9.6D-15, -1.1D-14, r^2= 5.0D+00 18345 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18346 ----- ------------ --------------- ----- ------------ --------------- 18347 19 1.276134 1 Xe px 16 -1.151989 1 Xe px 18348 13 -0.459015 1 Xe px 20 0.401344 1 Xe py 18349 17 -0.362300 1 Xe py 10 -0.194275 1 Xe px 18350 18351 Vector 31 Occ=0.000000D+00 E= 3.356203D-01 18352 MO Center= 5.2D-15, 1.2D-15, -9.4D-15, r^2= 5.0D+00 18353 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18354 ----- ------------ --------------- ----- ------------ --------------- 18355 21 1.329017 1 Xe pz 18 -1.199727 1 Xe pz 18356 15 -0.478036 1 Xe pz 12 -0.202325 1 Xe pz 18357 20 -0.172576 1 Xe py 17 0.155787 1 Xe py 18358 18359 Vector 32 Occ=0.000000D+00 E= 4.195096D-01 18360 MO Center= -8.3D-15, 6.1D-15, -8.9D-15, r^2= 1.9D+00 18361 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18362 ----- ------------ --------------- ----- ------------ --------------- 18363 39 0.982190 1 Xe dzz 34 -0.570874 1 Xe dxx 18364 35 0.466111 1 Xe dxy 37 -0.411315 1 Xe dyy 18365 38 -0.389372 1 Xe dyz 33 0.329992 1 Xe dzz 18366 28 -0.191800 1 Xe dxx 29 0.156602 1 Xe dxy 18367 18368 Vector 33 Occ=0.000000D+00 E= 4.195096D-01 18369 MO Center= -3.0D-16, 5.1D-16, -2.0D-16, r^2= 1.9D+00 18370 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18371 ----- ------------ --------------- ----- ------------ --------------- 18372 37 0.912855 1 Xe dyy 34 -0.741951 1 Xe dxx 18373 38 -0.678860 1 Xe dyz 31 0.306697 1 Xe dyy 18374 28 -0.249278 1 Xe dxx 32 -0.228080 1 Xe dyz 18375 39 -0.170904 1 Xe dzz 18376 18377 Vector 34 Occ=0.000000D+00 E= 4.195096D-01 18378 MO Center= 9.2D-17, 1.3D-16, -7.4D-16, r^2= 1.9D+00 18379 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18380 ----- ------------ --------------- ----- ------------ --------------- 18381 38 1.622934 1 Xe dyz 32 0.545267 1 Xe dyz 18382 34 -0.448056 1 Xe dxx 37 0.286343 1 Xe dyy 18383 36 -0.229202 1 Xe dxz 26 -0.192506 1 Xe dyz 18384 39 0.161714 1 Xe dzz 28 -0.150536 1 Xe dxx 18385 18386 Vector 35 Occ=0.000000D+00 E= 4.195096D-01 18387 MO Center= 2.9D-15, 2.6D-15, 2.2D-15, r^2= 1.9D+00 18388 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18389 ----- ------------ --------------- ----- ------------ --------------- 18390 35 1.579515 1 Xe dxy 36 0.819172 1 Xe dxz 18391 29 0.530679 1 Xe dxy 30 0.275222 1 Xe dxz 18392 39 -0.189860 1 Xe dzz 23 -0.187356 1 Xe dxy 18393 38 0.170681 1 Xe dyz 18394 18395 Vector 36 Occ=0.000000D+00 E= 4.195096D-01 18396 MO Center= -6.1D-15, -7.6D-15, 1.3D-14, r^2= 1.9D+00 18397 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18398 ----- ------------ --------------- ----- ------------ --------------- 18399 36 1.596048 1 Xe dxz 35 -0.769302 1 Xe dxy 18400 30 0.536234 1 Xe dxz 29 -0.258467 1 Xe dxy 18401 39 0.213162 1 Xe dzz 24 -0.189317 1 Xe dxz 18402 38 0.170631 1 Xe dyz 18403 18404 Vector 37 Occ=0.000000D+00 E= 1.393145D+00 18405 MO Center= -3.5D-17, 9.0D-17, 2.3D-17, r^2= 2.6D+00 18406 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18407 ----- ------------ --------------- ----- ------------ --------------- 18408 6 5.571911 1 Xe s 34 -2.709955 1 Xe dxx 18409 37 -2.709955 1 Xe dyy 39 -2.709955 1 Xe dzz 18410 28 1.648873 1 Xe dxx 31 1.648873 1 Xe dyy 18411 33 1.648873 1 Xe dzz 5 -1.632715 1 Xe s 18412 4 1.535250 1 Xe s 18413 18414 18415 Task times cpu: 2.3s wall: 2.3s 18416 18417 18418 NWChem Input Module 18419 ------------------- 18420 18421 18422 18423 NWChem DFT Module 18424 ----------------- 18425 18426 18427 18428 18429 Summary of "ao basis" -> "ao basis" (cartesian) 18430 ------------------------------------------------------------------------------ 18431 Tag Description Shells Functions and Types 18432 ---------------- ------------------------------ ------ --------------------- 18433 Xe user specified 14 39 6s5p3d 18434 18435 18436 Caching 1-el integrals 18437 18438 General Information 18439 ------------------- 18440 SCF calculation type: DFT 18441 Wavefunction type: closed shell. 18442 No. of atoms : 1 18443 No. of electrons : 54 18444 Alpha electrons : 27 18445 Beta electrons : 27 18446 Charge : 0 18447 Spin multiplicity: 1 18448 Use of symmetry is: off; symmetry adaption is: off 18449 Maximum number of iterations: 30 18450 AO basis - number of functions: 39 18451 number of shells: 14 18452 Convergence on energy requested: 1.00D-06 18453 Convergence on density requested: 1.00D-05 18454 Convergence on gradient requested: 5.00D-04 18455 18456 XC Information 18457 -------------- 18458 Slater Exchange Functional 1.000 local 18459 VWN V Correlation Functional 1.000 local 18460 18461 Grid Information 18462 ---------------- 18463 Grid used for XC integration: medium 18464 Radial quadrature: Mura-Knowles 18465 Angular quadrature: Lebedev. 18466 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 18467 --- ---------- --------- --------- --------- 18468 Xe 1.40 123 6.0 590 18469 Grid pruning is: on 18470 Number of quadrature shells: 123 18471 Spatial weights used: Erf1 18472 18473 Convergence Information 18474 ----------------------- 18475 Convergence aids based upon iterative change in 18476 total energy or number of iterations. 18477 Levelshifting, if invoked, occurs when the 18478 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 18479 DIIS, if invoked, will attempt to extrapolate 18480 using up to (NFOCK): 10 stored Fock matrices. 18481 18482 Damping( 0%) Levelshifting(0.5) DIIS 18483 --------------- ------------------- --------------- 18484 dE on: start ASAP start 18485 dE off: 2 iters 30 iters 30 iters 18486 18487 18488 Screening Tolerance Information 18489 ------------------------------- 18490 Density screening/tol_rho: 1.00D-10 18491 AO Gaussian exp screening on grid/accAOfunc: 14 18492 CD Gaussian exp screening on grid/accCDfunc: 20 18493 XC Gaussian exp screening on grid/accXCfunc: 20 18494 Schwarz screening/accCoul: 1.00D-08 18495 18496 ================================== 18497 === Current Density Functional === 18498 ================================== 18499 18500 1.00000000 Hartree-Fock Exchange 18501 1.00000000 SOGGA11-X Correlation (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) 18502 18503 Superposition of Atomic Density Guess 18504 ------------------------------------- 18505 18506 Sum of atomic energies: -7231.25406038 18507 18508 Non-variational initial energy 18509 ------------------------------ 18510 18511 Total energy = -7231.254059 18512 1-e energy = -9930.471514 18513 2-e energy = 2699.217456 18514 HOMO = -0.458186 18515 LUMO = 0.296206 18516 18517 Time after variat. SCF: 108.9 18518 Time prior to 1st pass: 108.9 18519 18520 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 18521 Record size in doubles = 12289 No. of grid_pts per rec = 3070 18522 Max. records in memory = 8 Max. recs in file = 253312716 18523 18524 18525 Memory utilization after 1st SCF pass: 18526 Heap Space remaining (MW): 13.00 13002926 18527 Stack Space remaining (MW): 13.11 13106904 18528 18529 convergence iter energy DeltaE RMS-Dens Diis-err time 18530 ---------------- ----- ----------------- --------- --------- --------- ------ 18531 d= 0,ls=0.0,diis 1 -7236.9910877172 -7.24D+03 7.80D-03 3.81D-01 109.3 18532 d= 0,ls=0.0,diis 2 -7236.9929441813 -1.86D-03 1.39D-03 7.67D-04 109.7 18533 d= 0,ls=0.0,diis 3 -7236.9930017000 -5.75D-05 2.69D-04 1.44D-05 110.1 18534 d= 0,ls=0.0,diis 4 -7236.9930036105 -1.91D-06 5.21D-05 6.25D-07 110.5 18535 d= 0,ls=0.0,diis 5 -7236.9930036802 -6.98D-08 2.16D-06 5.44D-10 110.8 18536 18537 18538 Total DFT energy = -7236.993003680250 18539 One electron energy = -9932.711421966707 18540 Coulomb energy = 2880.390215537162 18541 Exchange-Corr. energy = -184.671797250704 18542 Nuclear repulsion energy = 0.000000000000 18543 18544 Numeric. integr. density = 54.000000030755 18545 18546 Total iterative time = 1.9s 18547 18548 18549 18550 DFT Final Molecular Orbital Analysis 18551 ------------------------------------ 18552 18553 Vector 17 Occ=2.000000D+00 E=-6.067850D+00 18554 MO Center= -4.0D-16, -5.2D-16, -8.0D-16, r^2= 1.9D-01 18555 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18556 ----- ------------ --------------- ----- ------------ --------------- 18557 15 0.807140 1 Xe pz 14 0.702548 1 Xe py 18558 13 -0.524146 1 Xe px 12 0.493943 1 Xe pz 18559 11 0.429937 1 Xe py 10 -0.320760 1 Xe px 18560 18561 Vector 18 Occ=2.000000D+00 E=-6.067850D+00 18562 MO Center= 3.8D-16, 3.2D-16, -7.8D-16, r^2= 1.9D-01 18563 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18564 ----- ------------ --------------- ----- ------------ --------------- 18565 13 0.964313 1 Xe px 14 0.699702 1 Xe py 18566 10 0.590128 1 Xe px 11 0.428195 1 Xe py 18567 7 -0.172696 1 Xe px 18568 18569 Vector 19 Occ=2.000000D+00 E=-2.826373D+00 18570 MO Center= 6.6D-18, -2.3D-16, 4.1D-16, r^2= 2.5D-01 18571 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18572 ----- ------------ --------------- ----- ------------ --------------- 18573 32 1.698882 1 Xe dyz 26 -0.675440 1 Xe dyz 18574 30 0.462239 1 Xe dxz 31 -0.349374 1 Xe dyy 18575 33 0.245264 1 Xe dzz 24 -0.183777 1 Xe dxz 18576 18577 Vector 20 Occ=2.000000D+00 E=-2.826373D+00 18578 MO Center= -2.0D-16, 8.0D-17, -4.5D-17, r^2= 2.5D-01 18579 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18580 ----- ------------ --------------- ----- ------------ --------------- 18581 31 0.970177 1 Xe dyy 28 -0.551702 1 Xe dxx 18582 29 -0.527983 1 Xe dxy 32 0.526509 1 Xe dyz 18583 33 -0.418475 1 Xe dzz 25 -0.385722 1 Xe dyy 18584 30 0.306059 1 Xe dxz 22 0.219345 1 Xe dxx 18585 23 0.209915 1 Xe dxy 26 -0.209329 1 Xe dyz 18586 18587 Vector 21 Occ=2.000000D+00 E=-2.826373D+00 18588 MO Center= 2.4D-16, -1.8D-16, 2.2D-16, r^2= 2.5D-01 18589 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18590 ----- ------------ --------------- ----- ------------ --------------- 18591 29 1.313543 1 Xe dxy 30 -1.154119 1 Xe dxz 18592 23 -0.522237 1 Xe dxy 24 0.458853 1 Xe dxz 18593 32 0.413940 1 Xe dyz 31 0.276428 1 Xe dyy 18594 28 -0.229263 1 Xe dxx 26 -0.164574 1 Xe dyz 18595 18596 Vector 22 Occ=2.000000D+00 E=-2.826373D+00 18597 MO Center= 4.8D-16, -1.1D-16, -1.6D-16, r^2= 2.5D-01 18598 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18599 ----- ------------ --------------- ----- ------------ --------------- 18600 30 1.339861 1 Xe dxz 29 1.164123 1 Xe dxy 18601 24 -0.532701 1 Xe dxz 23 -0.462831 1 Xe dxy 18602 32 -0.373078 1 Xe dyz 28 -0.258931 1 Xe dxx 18603 18604 Vector 23 Occ=2.000000D+00 E=-2.826373D+00 18605 MO Center= 2.6D-16, 3.4D-17, 4.8D-16, r^2= 2.5D-01 18606 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18607 ----- ------------ --------------- ----- ------------ --------------- 18608 33 0.952249 1 Xe dzz 28 -0.853750 1 Xe dxx 18609 27 -0.378594 1 Xe dzz 29 -0.355857 1 Xe dxy 18610 22 0.339433 1 Xe dxx 30 -0.237849 1 Xe dxz 18611 18612 Vector 24 Occ=2.000000D+00 E=-9.807836D-01 18613 MO Center= -7.1D-15, 2.7D-15, -1.8D-15, r^2= 1.2D+00 18614 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18615 ----- ------------ --------------- ----- ------------ --------------- 18616 5 0.688695 1 Xe s 4 0.522743 1 Xe s 18617 6 -0.442635 1 Xe s 3 -0.273320 1 Xe s 18618 18619 Vector 25 Occ=2.000000D+00 E=-4.922682D-01 18620 MO Center= -2.8D-15, 2.1D-17, -5.5D-15, r^2= 1.7D+00 18621 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18622 ----- ------------ --------------- ----- ------------ --------------- 18623 17 0.739727 1 Xe py 16 0.480834 1 Xe px 18624 14 0.436034 1 Xe py 18 0.364334 1 Xe pz 18625 13 0.283429 1 Xe px 15 0.214757 1 Xe pz 18626 11 0.195411 1 Xe py 20 0.173085 1 Xe py 18627 18628 Vector 26 Occ=2.000000D+00 E=-4.922682D-01 18629 MO Center= -3.8D-15, 8.1D-15, -2.5D-15, r^2= 1.7D+00 18630 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18631 ----- ------------ --------------- ----- ------------ --------------- 18632 18 0.858004 1 Xe pz 15 0.505753 1 Xe pz 18633 17 -0.418237 1 Xe py 14 -0.246531 1 Xe py 18634 12 0.226655 1 Xe pz 21 0.200760 1 Xe pz 18635 18636 Vector 27 Occ=2.000000D+00 E=-4.922682D-01 18637 MO Center= 9.4D-15, -6.8D-15, 2.4D-15, r^2= 1.7D+00 18638 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18639 ----- ------------ --------------- ----- ------------ --------------- 18640 16 0.824555 1 Xe px 13 0.486036 1 Xe px 18641 17 -0.434763 1 Xe py 14 -0.256272 1 Xe py 18642 10 0.217819 1 Xe px 18 -0.205494 1 Xe pz 18643 19 0.192933 1 Xe px 18644 18645 Vector 28 Occ=0.000000D+00 E= 2.999301D-01 18646 MO Center= -1.6D-13, 2.5D-14, -6.1D-14, r^2= 4.2D+00 18647 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18648 ----- ------------ --------------- ----- ------------ --------------- 18649 6 5.054660 1 Xe s 5 1.751696 1 Xe s 18650 34 -1.279494 1 Xe dxx 37 -1.279494 1 Xe dyy 18651 39 -1.279494 1 Xe dzz 4 0.694201 1 Xe s 18652 28 0.654163 1 Xe dxx 31 0.654163 1 Xe dyy 18653 33 0.654163 1 Xe dzz 3 -0.386209 1 Xe s 18654 18655 Vector 29 Occ=0.000000D+00 E= 3.298752D-01 18656 MO Center= -1.6D-14, -9.7D-15, -4.0D-14, r^2= 5.0D+00 18657 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18658 ----- ------------ --------------- ----- ------------ --------------- 18659 20 1.266122 1 Xe py 17 -1.139044 1 Xe py 18660 14 -0.455450 1 Xe py 21 -0.435445 1 Xe pz 18661 18 0.391740 1 Xe pz 11 -0.193417 1 Xe py 18662 15 0.156638 1 Xe pz 18663 18664 Vector 30 Occ=0.000000D+00 E= 3.298752D-01 18665 MO Center= 4.6D-15, -2.6D-14, 2.0D-14, r^2= 5.0D+00 18666 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18667 ----- ------------ --------------- ----- ------------ --------------- 18668 21 1.263528 1 Xe pz 18 -1.136711 1 Xe pz 18669 15 -0.454517 1 Xe pz 20 0.440837 1 Xe py 18670 17 -0.396591 1 Xe py 12 -0.193021 1 Xe pz 18671 14 -0.158578 1 Xe py 18672 18673 Vector 31 Occ=0.000000D+00 E= 3.298752D-01 18674 MO Center= 1.7D-13, -5.3D-15, 1.8D-14, r^2= 5.0D+00 18675 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18676 ----- ------------ --------------- ----- ------------ --------------- 18677 19 1.335570 1 Xe px 16 -1.201523 1 Xe px 18678 13 -0.480432 1 Xe px 10 -0.204027 1 Xe px 18679 18680 Vector 32 Occ=0.000000D+00 E= 4.404702D-01 18681 MO Center= 3.0D-15, 4.6D-15, -5.9D-16, r^2= 1.9D+00 18682 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18683 ----- ------------ --------------- ----- ------------ --------------- 18684 35 1.743438 1 Xe dxy 29 0.589830 1 Xe dxy 18685 36 -0.393010 1 Xe dxz 38 -0.289754 1 Xe dyz 18686 23 -0.208548 1 Xe dxy 18687 18688 Vector 33 Occ=0.000000D+00 E= 4.404702D-01 18689 MO Center= 2.3D-15, -8.6D-16, 3.5D-15, r^2= 1.9D+00 18690 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18691 ----- ------------ --------------- ----- ------------ --------------- 18692 36 1.576231 1 Xe dxz 30 0.533262 1 Xe dxz 18693 35 0.437582 1 Xe dxy 34 0.428728 1 Xe dxx 18694 37 -0.296529 1 Xe dyy 38 0.223799 1 Xe dyz 18695 24 -0.188547 1 Xe dxz 18696 18697 Vector 34 Occ=0.000000D+00 E= 4.404702D-01 18698 MO Center= 1.6D-15, 8.0D-17, -1.9D-15, r^2= 1.9D+00 18699 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18700 ----- ------------ --------------- ----- ------------ --------------- 18701 34 0.900879 1 Xe dxx 39 -0.789597 1 Xe dzz 18702 36 -0.597635 1 Xe dxz 28 0.304780 1 Xe dxx 18703 33 -0.267132 1 Xe dzz 30 -0.202189 1 Xe dxz 18704 38 -0.170016 1 Xe dyz 35 -0.153502 1 Xe dxy 18705 18706 Vector 35 Occ=0.000000D+00 E= 4.404702D-01 18707 MO Center= 5.1D-15, 3.4D-14, 6.2D-14, r^2= 1.9D+00 18708 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18709 ----- ------------ --------------- ----- ------------ --------------- 18710 38 1.741352 1 Xe dyz 32 0.589125 1 Xe dyz 18711 36 -0.230426 1 Xe dxz 37 0.226966 1 Xe dyy 18712 26 -0.208298 1 Xe dyz 35 0.200021 1 Xe dxy 18713 39 -0.191811 1 Xe dzz 18714 18715 Vector 36 Occ=0.000000D+00 E= 4.404702D-01 18716 MO Center= 1.6D-15, -2.5D-14, 8.5D-15, r^2= 1.9D+00 18717 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18718 ----- ------------ --------------- ----- ------------ --------------- 18719 37 0.969981 1 Xe dyy 39 -0.648948 1 Xe dzz 18720 36 0.505244 1 Xe dxz 38 -0.330512 1 Xe dyz 18721 31 0.328159 1 Xe dyy 34 -0.321033 1 Xe dxx 18722 33 -0.219549 1 Xe dzz 30 0.170931 1 Xe dxz 18723 18724 Vector 37 Occ=0.000000D+00 E= 1.384172D+00 18725 MO Center= -5.3D-16, 3.2D-16, 1.4D-16, r^2= 2.7D+00 18726 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18727 ----- ------------ --------------- ----- ------------ --------------- 18728 6 5.798216 1 Xe s 34 -2.771097 1 Xe dxx 18729 37 -2.771097 1 Xe dyy 39 -2.771097 1 Xe dzz 18730 28 1.676846 1 Xe dxx 31 1.676846 1 Xe dyy 18731 33 1.676846 1 Xe dzz 4 1.571596 1 Xe s 18732 5 -1.538465 1 Xe s 18733 18734 18735 Task times cpu: 2.3s wall: 2.3s 18736 18737 18738 NWChem Input Module 18739 ------------------- 18740 18741 18742 18743 NWChem DFT Module 18744 ----------------- 18745 18746 18747 18748 18749 Summary of "ao basis" -> "ao basis" (cartesian) 18750 ------------------------------------------------------------------------------ 18751 Tag Description Shells Functions and Types 18752 ---------------- ------------------------------ ------ --------------------- 18753 Xe user specified 14 39 6s5p3d 18754 18755 18756 Caching 1-el integrals 18757 18758 General Information 18759 ------------------- 18760 SCF calculation type: DFT 18761 Wavefunction type: closed shell. 18762 No. of atoms : 1 18763 No. of electrons : 54 18764 Alpha electrons : 27 18765 Beta electrons : 27 18766 Charge : 0 18767 Spin multiplicity: 1 18768 Use of symmetry is: off; symmetry adaption is: off 18769 Maximum number of iterations: 30 18770 AO basis - number of functions: 39 18771 number of shells: 14 18772 Convergence on energy requested: 1.00D-06 18773 Convergence on density requested: 1.00D-05 18774 Convergence on gradient requested: 5.00D-04 18775 18776 XC Information 18777 -------------- 18778 Slater Exchange Functional 1.000 local 18779 VWN V Correlation Functional 1.000 local 18780 18781 Grid Information 18782 ---------------- 18783 Grid used for XC integration: medium 18784 Radial quadrature: Mura-Knowles 18785 Angular quadrature: Lebedev. 18786 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 18787 --- ---------- --------- --------- --------- 18788 Xe 1.40 123 6.0 590 18789 Grid pruning is: on 18790 Number of quadrature shells: 123 18791 Spatial weights used: Erf1 18792 18793 Convergence Information 18794 ----------------------- 18795 Convergence aids based upon iterative change in 18796 total energy or number of iterations. 18797 Levelshifting, if invoked, occurs when the 18798 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 18799 DIIS, if invoked, will attempt to extrapolate 18800 using up to (NFOCK): 10 stored Fock matrices. 18801 18802 Damping( 0%) Levelshifting(0.5) DIIS 18803 --------------- ------------------- --------------- 18804 dE on: start ASAP start 18805 dE off: 2 iters 30 iters 30 iters 18806 18807 18808 Screening Tolerance Information 18809 ------------------------------- 18810 Density screening/tol_rho: 1.00D-10 18811 AO Gaussian exp screening on grid/accAOfunc: 14 18812 CD Gaussian exp screening on grid/accCDfunc: 20 18813 XC Gaussian exp screening on grid/accXCfunc: 20 18814 Schwarz screening/accCoul: 1.00D-08 18815 18816 ================================== 18817 === Current Density Functional === 18818 ================================== 18819 18820 1.00000000 Hartree-Fock Exchange 18821 1.00000000 TPSS Correlation (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) 18822 18823 Superposition of Atomic Density Guess 18824 ------------------------------------- 18825 18826 Sum of atomic energies: -7231.25406038 18827 18828 Non-variational initial energy 18829 ------------------------------ 18830 18831 Total energy = -7231.254059 18832 1-e energy = -9930.471514 18833 2-e energy = 2699.217456 18834 HOMO = -0.458186 18835 LUMO = 0.296206 18836 18837 Time after variat. SCF: 111.2 18838 Time prior to 1st pass: 111.2 18839 18840 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 18841 Record size in doubles = 12289 No. of grid_pts per rec = 3070 18842 Max. records in memory = 8 Max. recs in file = 253312716 18843 18844 18845 Memory utilization after 1st SCF pass: 18846 Heap Space remaining (MW): 13.00 13002926 18847 Stack Space remaining (MW): 13.11 13106904 18848 18849 convergence iter energy DeltaE RMS-Dens Diis-err time 18850 ---------------- ----- ----------------- --------- --------- --------- ------ 18851 d= 0,ls=0.0,diis 1 -7234.1816821218 -7.23D+03 5.56D-03 8.18D-03 111.7 18852 d= 0,ls=0.0,diis 2 -7234.1828133707 -1.13D-03 8.66D-04 4.70D-04 112.1 18853 d= 0,ls=0.0,diis 3 -7234.1828452978 -3.19D-05 1.98D-04 5.24D-06 112.5 18854 d= 0,ls=0.0,diis 4 -7234.1828462236 -9.26D-07 1.62D-05 6.59D-08 112.9 18855 d= 0,ls=0.0,diis 5 -7234.1828462341 -1.05D-08 1.72D-06 3.70D-10 113.3 18856 18857 18858 Total DFT energy = -7234.182846234112 18859 One electron energy = -9932.335133720073 18860 Coulomb energy = 2879.993619424405 18861 Exchange-Corr. energy = -181.841331938444 18862 Nuclear repulsion energy = 0.000000000000 18863 18864 Numeric. integr. density = 54.000000031776 18865 18866 Total iterative time = 2.1s 18867 18868 18869 18870 DFT Final Molecular Orbital Analysis 18871 ------------------------------------ 18872 18873 Vector 17 Occ=2.000000D+00 E=-6.062534D+00 18874 MO Center= -5.6D-12, 1.3D-13, 5.6D-12, r^2= 1.9D-01 18875 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18876 ----- ------------ --------------- ----- ------------ --------------- 18877 14 1.190927 1 Xe py 11 0.729269 1 Xe py 18878 8 -0.213507 1 Xe py 18879 18880 Vector 18 Occ=2.000000D+00 E=-6.062534D+00 18881 MO Center= 6.5D-12, -1.1D-13, -6.5D-12, r^2= 1.9D-01 18882 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18883 ----- ------------ --------------- ----- ------------ --------------- 18884 13 0.842172 1 Xe px 15 -0.842053 1 Xe pz 18885 10 0.515708 1 Xe px 12 -0.515635 1 Xe pz 18886 7 -0.150983 1 Xe px 9 0.150962 1 Xe pz 18887 18888 Vector 19 Occ=2.000000D+00 E=-2.826701D+00 18889 MO Center= 2.2D-14, 9.8D-14, -2.3D-14, r^2= 2.5D-01 18890 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18891 ----- ------------ --------------- ----- ------------ --------------- 18892 30 1.025490 1 Xe dxz 31 -0.901465 1 Xe dyy 18893 28 0.450528 1 Xe dxx 33 0.450937 1 Xe dzz 18894 24 -0.407905 1 Xe dxz 25 0.358572 1 Xe dyy 18895 22 -0.179205 1 Xe dxx 27 -0.179367 1 Xe dzz 18896 18897 Vector 20 Occ=2.000000D+00 E=-2.826701D+00 18898 MO Center= 1.9D-16, 1.1D-13, 1.8D-16, r^2= 2.5D-01 18899 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18900 ----- ------------ --------------- ----- ------------ --------------- 18901 29 1.320947 1 Xe dxy 32 1.320850 1 Xe dyz 18902 23 -0.525428 1 Xe dxy 26 -0.525389 1 Xe dyz 18903 18904 Vector 21 Occ=2.000000D+00 E=-2.826701D+00 18905 MO Center= 5.2D-12, -6.7D-17, -5.2D-12, r^2= 2.5D-01 18906 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18907 ----- ------------ --------------- ----- ------------ --------------- 18908 28 0.934034 1 Xe dxx 33 -0.934001 1 Xe dzz 18909 22 -0.371527 1 Xe dxx 27 0.371514 1 Xe dzz 18910 18911 Vector 22 Occ=2.000000D+00 E=-2.826701D+00 18912 MO Center= 5.2D-12, 1.1D-13, -5.2D-12, r^2= 2.5D-01 18913 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18914 ----- ------------ --------------- ----- ------------ --------------- 18915 29 1.320852 1 Xe dxy 32 -1.320949 1 Xe dyz 18916 23 -0.525390 1 Xe dxy 26 0.525429 1 Xe dyz 18917 18918 Vector 23 Occ=2.000000D+00 E=-2.826701D+00 18919 MO Center= 6.8D-12, 4.2D-14, -6.8D-12, r^2= 2.5D-01 18920 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18921 ----- ------------ --------------- ----- ------------ --------------- 18922 30 1.561385 1 Xe dxz 24 -0.621066 1 Xe dxz 18923 31 0.592068 1 Xe dyy 28 -0.296293 1 Xe dxx 18924 33 -0.295775 1 Xe dzz 25 -0.235504 1 Xe dyy 18925 18926 Vector 24 Occ=2.000000D+00 E=-9.856843D-01 18927 MO Center= -3.5D-11, -4.7D-13, 3.5D-11, r^2= 1.2D+00 18928 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18929 ----- ------------ --------------- ----- ------------ --------------- 18930 5 0.693144 1 Xe s 4 0.517511 1 Xe s 18931 6 -0.465493 1 Xe s 3 -0.274388 1 Xe s 18932 18933 Vector 25 Occ=2.000000D+00 E=-4.958027D-01 18934 MO Center= -5.7D-11, -2.6D-13, 5.7D-11, r^2= 1.7D+00 18935 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18936 ----- ------------ --------------- ----- ------------ --------------- 18937 16 0.672602 1 Xe px 18 -0.672629 1 Xe pz 18938 13 0.397477 1 Xe px 15 -0.397492 1 Xe pz 18939 10 0.178319 1 Xe px 12 -0.178326 1 Xe pz 18940 19 0.160530 1 Xe px 21 -0.160536 1 Xe pz 18941 18942 Vector 26 Occ=2.000000D+00 E=-4.958027D-01 18943 MO Center= -1.6D-11, -1.7D-12, 1.6D-11, r^2= 1.7D+00 18944 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18945 ----- ------------ --------------- ----- ------------ --------------- 18946 17 0.951222 1 Xe py 14 0.562128 1 Xe py 18947 11 0.252187 1 Xe py 20 0.227028 1 Xe py 18948 18949 Vector 27 Occ=2.000000D+00 E=-4.958027D-01 18950 MO Center= -1.7D-11, -2.6D-13, 1.7D-11, r^2= 1.7D+00 18951 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18952 ----- ------------ --------------- ----- ------------ --------------- 18953 16 0.672629 1 Xe px 18 0.672602 1 Xe pz 18954 13 0.397492 1 Xe px 15 0.397477 1 Xe pz 18955 10 0.178326 1 Xe px 12 0.178319 1 Xe pz 18956 19 0.160536 1 Xe px 21 0.160530 1 Xe pz 18957 18958 Vector 28 Occ=0.000000D+00 E= 2.798173D-01 18959 MO Center= -1.2D-09, -1.9D-11, 1.2D-09, r^2= 4.3D+00 18960 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18961 ----- ------------ --------------- ----- ------------ --------------- 18962 6 5.132091 1 Xe s 5 1.720085 1 Xe s 18963 34 -1.318144 1 Xe dxx 37 -1.318144 1 Xe dyy 18964 39 -1.318144 1 Xe dzz 4 0.747148 1 Xe s 18965 28 0.692600 1 Xe dxx 31 0.692600 1 Xe dyy 18966 33 0.692600 1 Xe dzz 3 -0.387041 1 Xe s 18967 18968 Vector 29 Occ=0.000000D+00 E= 3.218554D-01 18969 MO Center= -1.6D-11, -2.8D-13, 5.6D-12, r^2= 5.0D+00 18970 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18971 ----- ------------ --------------- ----- ------------ --------------- 18972 21 0.952346 1 Xe pz 19 0.944004 1 Xe px 18973 18 -0.859018 1 Xe pz 16 -0.851492 1 Xe px 18974 15 -0.344224 1 Xe pz 13 -0.341208 1 Xe px 18975 18976 Vector 30 Occ=0.000000D+00 E= 3.218554D-01 18977 MO Center= -1.1D-11, 1.8D-11, 1.1D-11, r^2= 5.0D+00 18978 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18979 ----- ------------ --------------- ----- ------------ --------------- 18980 20 1.340934 1 Xe py 17 -1.209524 1 Xe py 18981 14 -0.484678 1 Xe py 11 -0.206053 1 Xe py 18982 18983 Vector 31 Occ=0.000000D+00 E= 3.218554D-01 18984 MO Center= 1.2D-09, 2.0D-12, -1.2D-09, r^2= 5.0D+00 18985 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18986 ----- ------------ --------------- ----- ------------ --------------- 18987 19 0.952349 1 Xe px 21 -0.944002 1 Xe pz 18988 16 -0.859020 1 Xe px 18 0.851491 1 Xe pz 18989 13 -0.344225 1 Xe px 15 0.341208 1 Xe pz 18990 18991 Vector 32 Occ=0.000000D+00 E= 4.401688D-01 18992 MO Center= 5.6D-14, 4.5D-13, -3.2D-14, r^2= 1.9D+00 18993 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18994 ----- ------------ --------------- ----- ------------ --------------- 18995 36 0.995616 1 Xe dxz 37 -0.875330 1 Xe dyy 18996 34 0.437677 1 Xe dxx 39 0.437653 1 Xe dzz 18997 30 0.337522 1 Xe dxz 31 -0.296744 1 Xe dyy 18998 18999 Vector 33 Occ=0.000000D+00 E= 4.401688D-01 19000 MO Center= 4.6D-15, 5.6D-13, 4.3D-15, r^2= 1.9D+00 19001 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19002 ----- ------------ --------------- ----- ------------ --------------- 19003 35 1.282562 1 Xe dxy 38 1.282534 1 Xe dyz 19004 29 0.434798 1 Xe dxy 32 0.434789 1 Xe dyz 19005 23 -0.153836 1 Xe dxy 26 -0.153832 1 Xe dyz 19006 19007 Vector 34 Occ=0.000000D+00 E= 4.401688D-01 19008 MO Center= 2.9D-11, 4.7D-15, -2.9D-11, r^2= 1.9D+00 19009 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19010 ----- ------------ --------------- ----- ------------ --------------- 19011 34 0.908974 1 Xe dxx 39 -0.908840 1 Xe dzz 19012 28 0.308149 1 Xe dxx 33 -0.308104 1 Xe dzz 19013 19014 Vector 35 Occ=0.000000D+00 E= 4.401688D-01 19015 MO Center= 2.7D-11, 5.4D-13, -2.7D-11, r^2= 1.9D+00 19016 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19017 ----- ------------ --------------- ----- ------------ --------------- 19018 35 1.285371 1 Xe dxy 38 -1.285406 1 Xe dyz 19019 29 0.435751 1 Xe dxy 32 -0.435763 1 Xe dyz 19020 23 -0.154172 1 Xe dxy 26 0.154177 1 Xe dyz 19021 19022 Vector 36 Occ=0.000000D+00 E= 4.401688D-01 19023 MO Center= 2.8D-11, 1.9D-13, -2.8D-11, r^2= 1.9D+00 19024 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19025 ----- ------------ --------------- ----- ------------ --------------- 19026 36 1.519481 1 Xe dxz 37 0.576086 1 Xe dyy 19027 30 0.515116 1 Xe dxz 34 -0.287823 1 Xe dxx 19028 39 -0.288263 1 Xe dzz 31 0.195298 1 Xe dyy 19029 24 -0.182253 1 Xe dxz 19030 19031 Vector 37 Occ=0.000000D+00 E= 1.368095D+00 19032 MO Center= 1.3D-11, 2.7D-13, -1.3D-11, r^2= 2.7D+00 19033 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19034 ----- ------------ --------------- ----- ------------ --------------- 19035 6 5.735559 1 Xe s 34 -2.755771 1 Xe dxx 19036 37 -2.755771 1 Xe dyy 39 -2.755771 1 Xe dzz 19037 28 1.669691 1 Xe dxx 31 1.669691 1 Xe dyy 19038 33 1.669691 1 Xe dzz 4 1.566209 1 Xe s 19039 5 -1.557887 1 Xe s 19040 19041 19042 Task times cpu: 2.5s wall: 2.5s 19043 19044 19045 NWChem Input Module 19046 ------------------- 19047 19048 19049 19050 NWChem DFT Module 19051 ----------------- 19052 19053 19054 19055 19056 Summary of "ao basis" -> "ao basis" (cartesian) 19057 ------------------------------------------------------------------------------ 19058 Tag Description Shells Functions and Types 19059 ---------------- ------------------------------ ------ --------------------- 19060 Xe user specified 14 39 6s5p3d 19061 19062 19063 Caching 1-el integrals 19064 19065 General Information 19066 ------------------- 19067 SCF calculation type: DFT 19068 Wavefunction type: closed shell. 19069 No. of atoms : 1 19070 No. of electrons : 54 19071 Alpha electrons : 27 19072 Beta electrons : 27 19073 Charge : 0 19074 Spin multiplicity: 1 19075 Use of symmetry is: off; symmetry adaption is: off 19076 Maximum number of iterations: 30 19077 AO basis - number of functions: 39 19078 number of shells: 14 19079 Convergence on energy requested: 1.00D-06 19080 Convergence on density requested: 1.00D-05 19081 Convergence on gradient requested: 5.00D-04 19082 19083 XC Information 19084 -------------- 19085 Slater Exchange Functional 1.000 local 19086 VWN V Correlation Functional 1.000 local 19087 19088 Grid Information 19089 ---------------- 19090 Grid used for XC integration: medium 19091 Radial quadrature: Mura-Knowles 19092 Angular quadrature: Lebedev. 19093 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 19094 --- ---------- --------- --------- --------- 19095 Xe 1.40 123 6.0 590 19096 Grid pruning is: on 19097 Number of quadrature shells: 123 19098 Spatial weights used: Erf1 19099 19100 Convergence Information 19101 ----------------------- 19102 Convergence aids based upon iterative change in 19103 total energy or number of iterations. 19104 Levelshifting, if invoked, occurs when the 19105 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 19106 DIIS, if invoked, will attempt to extrapolate 19107 using up to (NFOCK): 10 stored Fock matrices. 19108 19109 Damping( 0%) Levelshifting(0.5) DIIS 19110 --------------- ------------------- --------------- 19111 dE on: start ASAP start 19112 dE off: 2 iters 30 iters 30 iters 19113 19114 19115 Screening Tolerance Information 19116 ------------------------------- 19117 Density screening/tol_rho: 1.00D-10 19118 AO Gaussian exp screening on grid/accAOfunc: 14 19119 CD Gaussian exp screening on grid/accCDfunc: 20 19120 XC Gaussian exp screening on grid/accXCfunc: 20 19121 Schwarz screening/accCoul: 1.00D-08 19122 19123 ================================== 19124 === Current Density Functional === 19125 ================================== 19126 19127 1.00000000 Hartree-Fock Exchange 19128 1.00000000 M05 Correlation (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) 19129 19130 Superposition of Atomic Density Guess 19131 ------------------------------------- 19132 19133 Sum of atomic energies: -7231.25406038 19134 19135 Non-variational initial energy 19136 ------------------------------ 19137 19138 Total energy = -7231.254059 19139 1-e energy = -9930.471514 19140 2-e energy = 2699.217456 19141 HOMO = -0.458186 19142 LUMO = 0.296206 19143 19144 Time after variat. SCF: 113.7 19145 Time prior to 1st pass: 113.7 19146 19147 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 19148 Record size in doubles = 12289 No. of grid_pts per rec = 3070 19149 Max. records in memory = 8 Max. recs in file = 253312716 19150 19151 19152 Memory utilization after 1st SCF pass: 19153 Heap Space remaining (MW): 13.00 13002926 19154 Stack Space remaining (MW): 13.11 13106904 19155 19156 convergence iter energy DeltaE RMS-Dens Diis-err time 19157 ---------------- ----- ----------------- --------- --------- --------- ------ 19158 d= 0,ls=0.0,diis 1 -7234.7276047068 -7.23D+03 4.42D-03 1.19D-02 114.1 19159 d= 0,ls=0.0,diis 2 -7234.7285065260 -9.02D-04 9.03D-04 4.27D-04 114.5 19160 d= 0,ls=0.0,diis 3 -7234.7285364476 -2.99D-05 1.71D-04 6.84D-06 114.9 19161 d= 0,ls=0.0,diis 4 -7234.7285376857 -1.24D-06 1.72D-05 1.04D-07 115.3 19162 d= 0,ls=0.0,diis 5 -7234.7285377026 -1.69D-08 1.71D-06 1.63D-10 115.7 19163 19164 19165 Total DFT energy = -7234.728537702621 19166 One electron energy = -9932.193144672006 19167 Coulomb energy = 2879.851785874838 19168 Exchange-Corr. energy = -182.387178905453 19169 Nuclear repulsion energy = 0.000000000000 19170 19171 Numeric. integr. density = 54.000000032942 19172 19173 Total iterative time = 1.9s 19174 19175 19176 19177 DFT Final Molecular Orbital Analysis 19178 ------------------------------------ 19179 19180 Vector 17 Occ=2.000000D+00 E=-6.078534D+00 19181 MO Center= 4.5D-17, 6.1D-17, 4.1D-16, r^2= 1.9D-01 19182 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19183 ----- ------------ --------------- ----- ------------ --------------- 19184 14 1.065212 1 Xe py 11 0.651917 1 Xe py 19185 13 0.474900 1 Xe px 10 0.290642 1 Xe px 19186 15 0.244801 1 Xe pz 8 -0.190825 1 Xe py 19187 19188 Vector 18 Occ=2.000000D+00 E=-6.078534D+00 19189 MO Center= 1.3D-16, -3.0D-16, -6.6D-17, r^2= 1.9D-01 19190 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19191 ----- ------------ --------------- ----- ------------ --------------- 19192 15 1.159163 1 Xe pz 12 0.709416 1 Xe pz 19193 13 -0.219126 1 Xe px 9 -0.207655 1 Xe pz 19194 14 -0.168700 1 Xe py 19195 19196 Vector 19 Occ=2.000000D+00 E=-2.837945D+00 19197 MO Center= -2.9D-17, -4.9D-16, 3.7D-18, r^2= 2.5D-01 19198 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19199 ----- ------------ --------------- ----- ------------ --------------- 19200 29 1.859587 1 Xe dxy 23 -0.739105 1 Xe dxy 19201 32 0.185727 1 Xe dyz 19202 19203 Vector 20 Occ=2.000000D+00 E=-2.837945D+00 19204 MO Center= 9.9D-17, 1.1D-16, -1.7D-16, r^2= 2.5D-01 19205 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19206 ----- ------------ --------------- ----- ------------ --------------- 19207 30 1.351167 1 Xe dxz 33 -0.636108 1 Xe dzz 19208 32 -0.620117 1 Xe dyz 24 -0.537030 1 Xe dxz 19209 31 0.443245 1 Xe dyy 27 0.252825 1 Xe dzz 19210 26 0.246469 1 Xe dyz 28 0.192863 1 Xe dxx 19211 25 -0.176170 1 Xe dyy 19212 19213 Vector 21 Occ=2.000000D+00 E=-2.837945D+00 19214 MO Center= 8.1D-17, 9.6D-17, -4.0D-16, r^2= 2.5D-01 19215 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19216 ----- ------------ --------------- ----- ------------ --------------- 19217 32 1.628469 1 Xe dyz 30 0.887326 1 Xe dxz 19218 26 -0.647245 1 Xe dyz 24 -0.352673 1 Xe dxz 19219 29 -0.151974 1 Xe dxy 19220 19221 Vector 22 Occ=2.000000D+00 E=-2.837945D+00 19222 MO Center= -3.5D-17, 1.1D-16, -2.0D-16, r^2= 2.5D-01 19223 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19224 ----- ------------ --------------- ----- ------------ --------------- 19225 30 0.933226 1 Xe dxz 33 0.846044 1 Xe dzz 19226 32 -0.649047 1 Xe dyz 31 -0.532517 1 Xe dyy 19227 24 -0.370917 1 Xe dxz 27 -0.336265 1 Xe dzz 19228 28 -0.313527 1 Xe dxx 26 0.257968 1 Xe dyz 19229 25 0.211652 1 Xe dyy 19230 19231 Vector 23 Occ=2.000000D+00 E=-2.837945D+00 19232 MO Center= 4.9D-16, 1.1D-16, -4.0D-17, r^2= 2.5D-01 19233 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19234 ----- ------------ --------------- ----- ------------ --------------- 19235 28 1.011902 1 Xe dxx 31 -0.826753 1 Xe dyy 19236 22 -0.402187 1 Xe dxx 25 0.328598 1 Xe dyy 19237 33 -0.185149 1 Xe dzz 19238 19239 Vector 24 Occ=2.000000D+00 E=-9.790251D-01 19240 MO Center= 1.6D-16, -2.2D-15, 2.3D-15, r^2= 1.2D+00 19241 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19242 ----- ------------ --------------- ----- ------------ --------------- 19243 5 0.685720 1 Xe s 4 0.511892 1 Xe s 19244 6 -0.480016 1 Xe s 3 -0.271927 1 Xe s 19245 19246 Vector 25 Occ=2.000000D+00 E=-4.899290D-01 19247 MO Center= 2.3D-15, 3.3D-15, 4.2D-16, r^2= 1.7D+00 19248 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19249 ----- ------------ --------------- ----- ------------ --------------- 19250 17 0.742176 1 Xe py 18 -0.533585 1 Xe pz 19251 14 0.438381 1 Xe py 15 -0.315172 1 Xe pz 19252 16 0.249425 1 Xe px 11 0.196513 1 Xe py 19253 20 0.181058 1 Xe py 19254 19255 Vector 26 Occ=2.000000D+00 E=-4.899290D-01 19256 MO Center= -4.2D-15, -6.8D-16, 1.8D-15, r^2= 1.7D+00 19257 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19258 ----- ------------ --------------- ----- ------------ --------------- 19259 16 0.912659 1 Xe px 13 0.539080 1 Xe px 19260 10 0.241653 1 Xe px 17 -0.233009 1 Xe py 19261 19 0.222648 1 Xe px 19262 19263 Vector 27 Occ=2.000000D+00 E=-4.899290D-01 19264 MO Center= -1.3D-15, -1.1D-15, 2.6D-15, r^2= 1.7D+00 19265 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19266 ----- ------------ --------------- ----- ------------ --------------- 19267 18 0.776226 1 Xe pz 17 0.540955 1 Xe py 19268 15 0.458493 1 Xe pz 14 0.319526 1 Xe py 19269 12 0.205528 1 Xe pz 21 0.189364 1 Xe pz 19270 19271 Vector 28 Occ=0.000000D+00 E= 2.840531D-01 19272 MO Center= 8.4D-15, -4.3D-14, 4.6D-14, r^2= 4.3D+00 19273 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19274 ----- ------------ --------------- ----- ------------ --------------- 19275 6 5.141372 1 Xe s 5 1.723032 1 Xe s 19276 34 -1.323159 1 Xe dxx 37 -1.323159 1 Xe dyy 19277 39 -1.323159 1 Xe dzz 4 0.743034 1 Xe s 19278 28 0.691107 1 Xe dxx 31 0.691107 1 Xe dyy 19279 33 0.691107 1 Xe dzz 3 -0.387277 1 Xe s 19280 19281 Vector 29 Occ=0.000000D+00 E= 3.339024D-01 19282 MO Center= -6.3D-14, 3.7D-14, 3.4D-14, r^2= 5.0D+00 19283 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19284 ----- ------------ --------------- ----- ------------ --------------- 19285 21 1.072563 1 Xe pz 18 -0.970291 1 Xe pz 19286 19 0.573090 1 Xe px 20 -0.563380 1 Xe py 19287 16 -0.518444 1 Xe px 17 0.509660 1 Xe py 19288 15 -0.388680 1 Xe pz 13 -0.207679 1 Xe px 19289 14 0.204160 1 Xe py 12 -0.165117 1 Xe pz 19290 19291 Vector 30 Occ=0.000000D+00 E= 3.339024D-01 19292 MO Center= 3.2D-15, 2.1D-14, 7.7D-15, r^2= 5.0D+00 19293 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19294 ----- ------------ --------------- ----- ------------ --------------- 19295 20 1.121322 1 Xe py 17 -1.014400 1 Xe py 19296 19 0.702256 1 Xe px 16 -0.635293 1 Xe px 19297 14 -0.406350 1 Xe py 13 -0.254487 1 Xe px 19298 21 0.213763 1 Xe pz 18 -0.193380 1 Xe pz 19299 11 -0.172623 1 Xe py 19300 19301 Vector 31 Occ=0.000000D+00 E= 3.339024D-01 19302 MO Center= 6.2D-15, 1.2D-15, -1.1D-14, r^2= 5.0D+00 19303 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19304 ----- ------------ --------------- ----- ------------ --------------- 19305 19 0.987231 1 Xe px 16 -0.893095 1 Xe px 19306 21 -0.774683 1 Xe pz 18 0.700815 1 Xe pz 19307 20 -0.470597 1 Xe py 17 0.425724 1 Xe py 19308 13 -0.357757 1 Xe px 15 0.280733 1 Xe pz 19309 14 0.170537 1 Xe py 10 -0.151980 1 Xe px 19310 19311 Vector 32 Occ=0.000000D+00 E= 4.517831D-01 19312 MO Center= 6.4D-15, -1.1D-14, 3.9D-15, r^2= 1.9D+00 19313 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19314 ----- ------------ --------------- ----- ------------ --------------- 19315 38 1.555495 1 Xe dyz 36 -0.852773 1 Xe dxz 19316 32 0.524892 1 Xe dyz 30 -0.287763 1 Xe dxz 19317 35 0.282915 1 Xe dxy 26 -0.185485 1 Xe dyz 19318 39 0.160228 1 Xe dzz 19319 19320 Vector 33 Occ=0.000000D+00 E= 4.517831D-01 19321 MO Center= 2.4D-14, -7.5D-15, -9.5D-14, r^2= 1.9D+00 19322 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19323 ----- ------------ --------------- ----- ------------ --------------- 19324 39 1.034730 1 Xe dzz 34 -0.524593 1 Xe dxx 19325 37 -0.510137 1 Xe dyy 33 0.349163 1 Xe dzz 19326 38 -0.216333 1 Xe dyz 36 0.206305 1 Xe dxz 19327 28 -0.177020 1 Xe dxx 31 -0.172142 1 Xe dyy 19328 19329 Vector 34 Occ=0.000000D+00 E= 4.517831D-01 19330 MO Center= 7.8D-15, -3.9D-15, -1.2D-15, r^2= 1.9D+00 19331 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19332 ----- ------------ --------------- ----- ------------ --------------- 19333 37 -0.821144 1 Xe dyy 34 0.783355 1 Xe dxx 19334 35 -0.779443 1 Xe dxy 36 -0.334400 1 Xe dxz 19335 31 -0.277090 1 Xe dyy 28 0.264338 1 Xe dxx 19336 29 -0.263018 1 Xe dxy 19337 19338 Vector 35 Occ=0.000000D+00 E= 4.517831D-01 19339 MO Center= 5.0D-15, 8.3D-15, 8.3D-16, r^2= 1.9D+00 19340 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19341 ----- ------------ --------------- ----- ------------ --------------- 19342 35 1.592671 1 Xe dxy 29 0.537436 1 Xe dxy 19343 34 0.436465 1 Xe dxx 37 -0.385188 1 Xe dyy 19344 36 0.249149 1 Xe dxz 23 -0.189918 1 Xe dxy 19345 38 -0.151225 1 Xe dyz 19346 19347 Vector 36 Occ=0.000000D+00 E= 4.517831D-01 19348 MO Center= 4.7D-15, 1.3D-16, 7.4D-15, r^2= 1.9D+00 19349 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19350 ----- ------------ --------------- ----- ------------ --------------- 19351 36 1.536511 1 Xe dxz 38 0.899347 1 Xe dyz 19352 30 0.518485 1 Xe dxz 32 0.303479 1 Xe dyz 19353 35 -0.278200 1 Xe dxy 24 -0.183221 1 Xe dxz 19354 19355 Vector 37 Occ=0.000000D+00 E= 1.403731D+00 19356 MO Center= -1.1D-16, 2.8D-16, -1.1D-16, r^2= 2.7D+00 19357 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19358 ----- ------------ --------------- ----- ------------ --------------- 19359 6 5.715287 1 Xe s 34 -2.746885 1 Xe dxx 19360 37 -2.746885 1 Xe dyy 39 -2.746885 1 Xe dzz 19361 28 1.648054 1 Xe dxx 31 1.648054 1 Xe dyy 19362 33 1.648054 1 Xe dzz 5 -1.548183 1 Xe s 19363 4 1.527693 1 Xe s 19364 19365 19366 Task times cpu: 2.3s wall: 2.3s 19367 19368 19369 NWChem Input Module 19370 ------------------- 19371 19372 19373 19374 NWChem DFT Module 19375 ----------------- 19376 19377 19378 19379 19380 Summary of "ao basis" -> "ao basis" (cartesian) 19381 ------------------------------------------------------------------------------ 19382 Tag Description Shells Functions and Types 19383 ---------------- ------------------------------ ------ --------------------- 19384 Xe user specified 14 39 6s5p3d 19385 19386 19387 Caching 1-el integrals 19388 19389 General Information 19390 ------------------- 19391 SCF calculation type: DFT 19392 Wavefunction type: closed shell. 19393 No. of atoms : 1 19394 No. of electrons : 54 19395 Alpha electrons : 27 19396 Beta electrons : 27 19397 Charge : 0 19398 Spin multiplicity: 1 19399 Use of symmetry is: off; symmetry adaption is: off 19400 Maximum number of iterations: 30 19401 AO basis - number of functions: 39 19402 number of shells: 14 19403 Convergence on energy requested: 1.00D-06 19404 Convergence on density requested: 1.00D-05 19405 Convergence on gradient requested: 5.00D-04 19406 19407 XC Information 19408 -------------- 19409 Slater Exchange Functional 1.000 local 19410 VWN V Correlation Functional 1.000 local 19411 19412 Grid Information 19413 ---------------- 19414 Grid used for XC integration: medium 19415 Radial quadrature: Mura-Knowles 19416 Angular quadrature: Lebedev. 19417 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 19418 --- ---------- --------- --------- --------- 19419 Xe 1.40 123 6.0 590 19420 Grid pruning is: on 19421 Number of quadrature shells: 123 19422 Spatial weights used: Erf1 19423 19424 Convergence Information 19425 ----------------------- 19426 Convergence aids based upon iterative change in 19427 total energy or number of iterations. 19428 Levelshifting, if invoked, occurs when the 19429 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 19430 DIIS, if invoked, will attempt to extrapolate 19431 using up to (NFOCK): 10 stored Fock matrices. 19432 19433 Damping( 0%) Levelshifting(0.5) DIIS 19434 --------------- ------------------- --------------- 19435 dE on: start ASAP start 19436 dE off: 2 iters 30 iters 30 iters 19437 19438 19439 Screening Tolerance Information 19440 ------------------------------- 19441 Density screening/tol_rho: 1.00D-10 19442 AO Gaussian exp screening on grid/accAOfunc: 14 19443 CD Gaussian exp screening on grid/accCDfunc: 20 19444 XC Gaussian exp screening on grid/accXCfunc: 20 19445 Schwarz screening/accCoul: 1.00D-08 19446 19447 ================================== 19448 === Current Density Functional === 19449 ================================== 19450 19451 1.00000000 Hartree-Fock Exchange 19452 1.00000000 M05-2X Correlation (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) 19453 19454 Superposition of Atomic Density Guess 19455 ------------------------------------- 19456 19457 Sum of atomic energies: -7231.25406038 19458 19459 Non-variational initial energy 19460 ------------------------------ 19461 19462 Total energy = -7231.254059 19463 1-e energy = -9930.471514 19464 2-e energy = 2699.217456 19465 HOMO = -0.458186 19466 LUMO = 0.296206 19467 19468 Time after variat. SCF: 116.1 19469 Time prior to 1st pass: 116.1 19470 19471 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 19472 Record size in doubles = 12289 No. of grid_pts per rec = 3070 19473 Max. records in memory = 8 Max. recs in file = 253312716 19474 19475 19476 Memory utilization after 1st SCF pass: 19477 Heap Space remaining (MW): 13.00 13002926 19478 Stack Space remaining (MW): 13.11 13106904 19479 19480 convergence iter energy DeltaE RMS-Dens Diis-err time 19481 ---------------- ----- ----------------- --------- --------- --------- ------ 19482 d= 0,ls=0.0,diis 1 -7235.2634144535 -7.24D+03 6.45D-03 1.46D-02 116.4 19483 d= 0,ls=0.0,diis 2 -7235.2649360479 -1.52D-03 7.42D-04 5.62D-04 116.8 19484 d= 0,ls=0.0,diis 3 -7235.2649739978 -3.79D-05 1.53D-04 4.30D-06 117.2 19485 d= 0,ls=0.0,diis 4 -7235.2649744076 -4.10D-07 1.48D-05 3.94D-08 117.6 19486 d= 0,ls=0.0,diis 5 -7235.2649744124 -4.81D-09 7.60D-07 2.13D-10 118.0 19487 19488 19489 Total DFT energy = -7235.264974412375 19490 One electron energy = -9932.612708528321 19491 Coulomb energy = 2880.277060143223 19492 Exchange-Corr. energy = -182.929326027277 19493 Nuclear repulsion energy = 0.000000000000 19494 19495 Numeric. integr. density = 54.000000031504 19496 19497 Total iterative time = 1.9s 19498 19499 19500 19501 DFT Final Molecular Orbital Analysis 19502 ------------------------------------ 19503 19504 Vector 17 Occ=2.000000D+00 E=-6.056877D+00 19505 MO Center= -4.4D-16, -1.3D-15, -5.0D-16, r^2= 1.9D-01 19506 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19507 ----- ------------ --------------- ----- ------------ --------------- 19508 14 0.944919 1 Xe py 11 0.578790 1 Xe py 19509 15 -0.554933 1 Xe pz 13 0.465041 1 Xe px 19510 12 -0.339912 1 Xe pz 10 0.284851 1 Xe px 19511 8 -0.169448 1 Xe py 19512 19513 Vector 18 Occ=2.000000D+00 E=-6.056877D+00 19514 MO Center= 1.6D-16, 7.7D-16, -1.2D-16, r^2= 1.9D-01 19515 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19516 ----- ------------ --------------- ----- ------------ --------------- 19517 15 0.847127 1 Xe pz 14 0.712801 1 Xe py 19518 12 0.518889 1 Xe pz 11 0.436610 1 Xe py 19519 13 -0.437467 1 Xe px 10 -0.267961 1 Xe px 19520 9 -0.151911 1 Xe pz 19521 19522 Vector 19 Occ=2.000000D+00 E=-2.827874D+00 19523 MO Center= 5.5D-16, 3.3D-16, 7.5D-17, r^2= 2.5D-01 19524 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19525 ----- ------------ --------------- ----- ------------ --------------- 19526 29 1.824179 1 Xe dxy 23 -0.725677 1 Xe dxy 19527 30 0.343087 1 Xe dxz 19528 19529 Vector 20 Occ=2.000000D+00 E=-2.827874D+00 19530 MO Center= -2.0D-17, -1.8D-17, 5.7D-17, r^2= 2.5D-01 19531 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19532 ----- ------------ --------------- ----- ------------ --------------- 19533 33 0.918991 1 Xe dzz 28 -0.808562 1 Xe dxx 19534 32 0.615771 1 Xe dyz 27 -0.365584 1 Xe dzz 19535 22 0.321654 1 Xe dxx 30 -0.257351 1 Xe dxz 19536 26 -0.244960 1 Xe dyz 19537 19538 Vector 21 Occ=2.000000D+00 E=-2.827874D+00 19539 MO Center= 7.9D-17, -4.8D-17, -5.5D-18, r^2= 2.5D-01 19540 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19541 ----- ------------ --------------- ----- ------------ --------------- 19542 32 1.658382 1 Xe dyz 26 -0.659721 1 Xe dyz 19543 30 -0.511656 1 Xe dxz 33 -0.394531 1 Xe dzz 19544 28 0.245223 1 Xe dxx 24 0.203542 1 Xe dxz 19545 27 0.156948 1 Xe dzz 19546 19547 Vector 22 Occ=2.000000D+00 E=-2.827874D+00 19548 MO Center= -4.0D-16, -1.0D-16, 4.3D-17, r^2= 2.5D-01 19549 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19550 ----- ------------ --------------- ----- ------------ --------------- 19551 30 1.740100 1 Xe dxz 24 -0.692229 1 Xe dxz 19552 32 0.551182 1 Xe dyz 29 -0.321043 1 Xe dxy 19553 26 -0.219266 1 Xe dyz 19554 19555 Vector 23 Occ=2.000000D+00 E=-2.827874D+00 19556 MO Center= -1.7D-16, 3.2D-16, 2.2D-16, r^2= 2.5D-01 19557 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19558 ----- ------------ --------------- ----- ------------ --------------- 19559 31 1.052721 1 Xe dyy 28 -0.650685 1 Xe dxx 19560 25 -0.418783 1 Xe dyy 33 -0.402036 1 Xe dzz 19561 22 0.258849 1 Xe dxx 32 -0.227167 1 Xe dyz 19562 29 0.188629 1 Xe dxy 27 0.159934 1 Xe dzz 19563 19564 Vector 24 Occ=2.000000D+00 E=-9.905489D-01 19565 MO Center= 5.0D-15, 6.5D-18, -2.0D-15, r^2= 1.2D+00 19566 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19567 ----- ------------ --------------- ----- ------------ --------------- 19568 5 0.697132 1 Xe s 4 0.527694 1 Xe s 19569 6 -0.511390 1 Xe s 3 -0.276132 1 Xe s 19570 19571 Vector 25 Occ=2.000000D+00 E=-4.971487D-01 19572 MO Center= 4.1D-15, 2.1D-15, -1.6D-15, r^2= 1.7D+00 19573 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19574 ----- ------------ --------------- ----- ------------ --------------- 19575 18 0.941584 1 Xe pz 15 0.556901 1 Xe pz 19576 12 0.249984 1 Xe pz 21 0.223564 1 Xe pz 19577 19578 Vector 26 Occ=2.000000D+00 E=-4.971487D-01 19579 MO Center= 2.4D-15, -4.6D-15, -1.5D-15, r^2= 1.7D+00 19580 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19581 ----- ------------ --------------- ----- ------------ --------------- 19582 17 0.949222 1 Xe py 14 0.561419 1 Xe py 19583 11 0.252012 1 Xe py 20 0.225378 1 Xe py 19584 19585 Vector 27 Occ=2.000000D+00 E=-4.971487D-01 19586 MO Center= -8.0D-15, 1.3D-15, 5.1D-15, r^2= 1.7D+00 19587 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19588 ----- ------------ --------------- ----- ------------ --------------- 19589 16 0.943697 1 Xe px 13 0.558151 1 Xe px 19590 10 0.250545 1 Xe px 19 0.224066 1 Xe px 19591 19592 Vector 28 Occ=0.000000D+00 E= 2.796772D-01 19593 MO Center= 5.4D-14, -5.1D-15, -4.5D-14, r^2= 4.2D+00 19594 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19595 ----- ------------ --------------- ----- ------------ --------------- 19596 6 5.022132 1 Xe s 5 1.747505 1 Xe s 19597 34 -1.265761 1 Xe dxx 37 -1.265761 1 Xe dyy 19598 39 -1.265761 1 Xe dzz 4 0.722663 1 Xe s 19599 28 0.663417 1 Xe dxx 31 0.663417 1 Xe dyy 19600 33 0.663417 1 Xe dzz 3 -0.388999 1 Xe s 19601 19602 Vector 29 Occ=0.000000D+00 E= 3.312786D-01 19603 MO Center= -5.3D-14, 1.2D-15, 3.9D-14, r^2= 5.0D+00 19604 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19605 ----- ------------ --------------- ----- ------------ --------------- 19606 19 1.064703 1 Xe px 16 -0.959704 1 Xe px 19607 21 -0.798157 1 Xe pz 18 0.719444 1 Xe pz 19608 13 -0.384865 1 Xe px 15 0.288514 1 Xe pz 19609 20 0.167055 1 Xe py 10 -0.163716 1 Xe px 19610 17 -0.150580 1 Xe py 19611 19612 Vector 30 Occ=0.000000D+00 E= 3.312786D-01 19613 MO Center= -6.7D-16, -1.4D-16, -7.0D-15, r^2= 5.0D+00 19614 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19615 ----- ------------ --------------- ----- ------------ --------------- 19616 20 1.088321 1 Xe py 17 -0.980993 1 Xe py 19617 19 -0.572175 1 Xe px 21 -0.535468 1 Xe pz 19618 16 0.515748 1 Xe px 18 0.482661 1 Xe pz 19619 14 -0.393402 1 Xe py 13 0.206828 1 Xe px 19620 15 0.193559 1 Xe pz 11 -0.167348 1 Xe py 19621 19622 Vector 31 Occ=0.000000D+00 E= 3.312786D-01 19623 MO Center= -1.4D-14, 1.1D-14, -1.1D-14, r^2= 5.0D+00 19624 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19625 ----- ------------ --------------- ----- ------------ --------------- 19626 21 0.935293 1 Xe pz 18 -0.843056 1 Xe pz 19627 20 0.765639 1 Xe py 17 -0.690133 1 Xe py 19628 19 0.581013 1 Xe px 16 -0.523715 1 Xe px 19629 15 -0.338086 1 Xe pz 14 -0.276760 1 Xe py 19630 13 -0.210022 1 Xe px 19631 19632 Vector 32 Occ=0.000000D+00 E= 4.457795D-01 19633 MO Center= -4.3D-15, 3.4D-17, 3.4D-15, r^2= 1.9D+00 19634 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19635 ----- ------------ --------------- ----- ------------ --------------- 19636 34 0.943262 1 Xe dxx 39 -0.824808 1 Xe dzz 19637 28 0.320285 1 Xe dxx 33 -0.280064 1 Xe dzz 19638 36 0.265355 1 Xe dxz 35 0.243733 1 Xe dxy 19639 19640 Vector 33 Occ=0.000000D+00 E= 4.457795D-01 19641 MO Center= 3.0D-15, -7.4D-15, 1.4D-14, r^2= 1.9D+00 19642 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19643 ----- ------------ --------------- ----- ------------ --------------- 19644 37 1.018698 1 Xe dyy 39 -0.615327 1 Xe dzz 19645 34 -0.403372 1 Xe dxx 31 0.345899 1 Xe dyy 19646 35 0.255686 1 Xe dxy 36 -0.234082 1 Xe dxz 19647 33 -0.208934 1 Xe dzz 38 0.161490 1 Xe dyz 19648 19649 Vector 34 Occ=0.000000D+00 E= 4.457795D-01 19650 MO Center= -7.8D-15, 1.3D-16, -2.8D-15, r^2= 1.9D+00 19651 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19652 ----- ------------ --------------- ----- ------------ --------------- 19653 36 1.636214 1 Xe dxz 35 -0.628505 1 Xe dxy 19654 30 0.555577 1 Xe dxz 38 0.371306 1 Xe dyz 19655 29 -0.213409 1 Xe dxy 24 -0.196633 1 Xe dxz 19656 37 0.165832 1 Xe dyy 19657 19658 Vector 35 Occ=0.000000D+00 E= 4.457795D-01 19659 MO Center= 1.9D-14, -5.2D-16, 7.5D-15, r^2= 1.9D+00 19660 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19661 ----- ------------ --------------- ----- ------------ --------------- 19662 35 1.664166 1 Xe dxy 36 0.637872 1 Xe dxz 19663 29 0.565068 1 Xe dxy 30 0.216590 1 Xe dxz 19664 39 0.202699 1 Xe dzz 23 -0.199992 1 Xe dxy 19665 19666 Vector 36 Occ=0.000000D+00 E= 4.457795D-01 19667 MO Center= -2.7D-16, 1.8D-15, 2.5D-15, r^2= 1.9D+00 19668 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19669 ----- ------------ --------------- ----- ------------ --------------- 19670 38 1.770317 1 Xe dyz 32 0.601112 1 Xe dyz 19671 36 -0.308427 1 Xe dxz 26 -0.212749 1 Xe dyz 19672 19673 Vector 37 Occ=0.000000D+00 E= 1.372820D+00 19674 MO Center= 6.4D-17, 6.9D-17, 2.3D-16, r^2= 2.8D+00 19675 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19676 ----- ------------ --------------- ----- ------------ --------------- 19677 6 5.812545 1 Xe s 34 -2.769861 1 Xe dxx 19678 37 -2.769861 1 Xe dyy 39 -2.769861 1 Xe dzz 19679 28 1.644884 1 Xe dxx 31 1.644884 1 Xe dyy 19680 33 1.644884 1 Xe dzz 4 1.515995 1 Xe s 19681 5 -1.491063 1 Xe s 19682 19683 19684 Task times cpu: 2.3s wall: 2.3s 19685 19686 19687 NWChem Input Module 19688 ------------------- 19689 19690 19691 19692 NWChem DFT Module 19693 ----------------- 19694 19695 19696 19697 19698 Summary of "ao basis" -> "ao basis" (cartesian) 19699 ------------------------------------------------------------------------------ 19700 Tag Description Shells Functions and Types 19701 ---------------- ------------------------------ ------ --------------------- 19702 Xe user specified 14 39 6s5p3d 19703 19704 19705 Caching 1-el integrals 19706 19707 General Information 19708 ------------------- 19709 SCF calculation type: DFT 19710 Wavefunction type: closed shell. 19711 No. of atoms : 1 19712 No. of electrons : 54 19713 Alpha electrons : 27 19714 Beta electrons : 27 19715 Charge : 0 19716 Spin multiplicity: 1 19717 Use of symmetry is: off; symmetry adaption is: off 19718 Maximum number of iterations: 30 19719 AO basis - number of functions: 39 19720 number of shells: 14 19721 Convergence on energy requested: 1.00D-06 19722 Convergence on density requested: 1.00D-05 19723 Convergence on gradient requested: 5.00D-04 19724 19725 XC Information 19726 -------------- 19727 Slater Exchange Functional 1.000 local 19728 VWN V Correlation Functional 1.000 local 19729 19730 Grid Information 19731 ---------------- 19732 Grid used for XC integration: medium 19733 Radial quadrature: Mura-Knowles 19734 Angular quadrature: Lebedev. 19735 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 19736 --- ---------- --------- --------- --------- 19737 Xe 1.40 123 6.0 590 19738 Grid pruning is: on 19739 Number of quadrature shells: 123 19740 Spatial weights used: Erf1 19741 19742 Convergence Information 19743 ----------------------- 19744 Convergence aids based upon iterative change in 19745 total energy or number of iterations. 19746 Levelshifting, if invoked, occurs when the 19747 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 19748 DIIS, if invoked, will attempt to extrapolate 19749 using up to (NFOCK): 10 stored Fock matrices. 19750 19751 Damping( 0%) Levelshifting(0.5) DIIS 19752 --------------- ------------------- --------------- 19753 dE on: start ASAP start 19754 dE off: 2 iters 30 iters 30 iters 19755 19756 19757 Screening Tolerance Information 19758 ------------------------------- 19759 Density screening/tol_rho: 1.00D-10 19760 AO Gaussian exp screening on grid/accAOfunc: 14 19761 CD Gaussian exp screening on grid/accCDfunc: 20 19762 XC Gaussian exp screening on grid/accXCfunc: 20 19763 Schwarz screening/accCoul: 1.00D-08 19764 19765 ================================== 19766 === Current Density Functional === 19767 ================================== 19768 19769 1.00000000 Hartree-Fock Exchange 19770 1.00000000 M06 Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 19771 19772 Superposition of Atomic Density Guess 19773 ------------------------------------- 19774 19775 Sum of atomic energies: -7231.25406038 19776 19777 Non-variational initial energy 19778 ------------------------------ 19779 19780 Total energy = -7231.254059 19781 1-e energy = -9930.471514 19782 2-e energy = 2699.217456 19783 HOMO = -0.458186 19784 LUMO = 0.296206 19785 19786 Time after variat. SCF: 118.4 19787 Time prior to 1st pass: 118.4 19788 19789 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 19790 Record size in doubles = 12289 No. of grid_pts per rec = 3070 19791 Max. records in memory = 8 Max. recs in file = 253312716 19792 19793 19794 Memory utilization after 1st SCF pass: 19795 Heap Space remaining (MW): 13.00 13002926 19796 Stack Space remaining (MW): 13.11 13106904 19797 19798 convergence iter energy DeltaE RMS-Dens Diis-err time 19799 ---------------- ----- ----------------- --------- --------- --------- ------ 19800 d= 0,ls=0.0,diis 1 -7235.0153221413 -7.24D+03 5.58D-03 2.43D-02 118.8 19801 d= 0,ls=0.0,diis 2 -7235.0163060510 -9.84D-04 1.23D-03 4.27D-04 119.2 19802 d= 0,ls=0.0,diis 3 -7235.0163352892 -2.92D-05 1.19D-04 7.03D-06 119.6 19803 d= 0,ls=0.0,diis 4 -7235.0163359630 -6.74D-07 1.45D-05 6.82D-08 120.0 19804 d= 0,ls=0.0,diis 5 -7235.0163359697 -6.65D-09 1.15D-06 2.83D-10 120.4 19805 19806 19807 Total DFT energy = -7235.016335969671 19808 One electron energy = -9932.120783664799 19809 Coulomb energy = 2879.779792498351 19810 Exchange-Corr. energy = -182.675344803223 19811 Nuclear repulsion energy = 0.000000000000 19812 19813 Numeric. integr. density = 54.000000034500 19814 19815 Total iterative time = 2.0s 19816 19817 19818 19819 DFT Final Molecular Orbital Analysis 19820 ------------------------------------ 19821 19822 Vector 17 Occ=2.000000D+00 E=-6.052919D+00 19823 MO Center= 1.8D-16, -1.8D-16, -5.6D-17, r^2= 1.9D-01 19824 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19825 ----- ------------ --------------- ----- ------------ --------------- 19826 15 0.997270 1 Xe pz 12 0.609988 1 Xe pz 19827 14 0.604361 1 Xe py 11 0.369662 1 Xe py 19828 13 -0.250515 1 Xe px 9 -0.178484 1 Xe pz 19829 10 -0.153230 1 Xe px 19830 19831 Vector 18 Occ=2.000000D+00 E=-6.052919D+00 19832 MO Center= -1.3D-16, -5.6D-16, -2.0D-16, r^2= 1.9D-01 19833 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19834 ----- ------------ --------------- ----- ------------ --------------- 19835 13 1.160257 1 Xe px 10 0.709680 1 Xe px 19836 14 0.231207 1 Xe py 7 -0.207655 1 Xe px 19837 15 0.151343 1 Xe pz 19838 19839 Vector 19 Occ=2.000000D+00 E=-2.825037D+00 19840 MO Center= 2.3D-16, -7.2D-18, -1.7D-16, r^2= 2.5D-01 19841 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19842 ----- ------------ --------------- ----- ------------ --------------- 19843 28 0.977417 1 Xe dxx 33 -0.885048 1 Xe dzz 19844 22 -0.388347 1 Xe dxx 27 0.351647 1 Xe dzz 19845 19846 Vector 20 Occ=2.000000D+00 E=-2.825037D+00 19847 MO Center= -1.7D-17, -1.8D-17, -1.4D-17, r^2= 2.5D-01 19848 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19849 ----- ------------ --------------- ----- ------------ --------------- 19850 31 1.035165 1 Xe dyy 33 -0.598691 1 Xe dzz 19851 30 -0.481350 1 Xe dxz 28 -0.436474 1 Xe dxx 19852 25 -0.411291 1 Xe dyy 27 0.237872 1 Xe dzz 19853 24 0.191250 1 Xe dxz 22 0.173420 1 Xe dxx 19854 19855 Vector 21 Occ=2.000000D+00 E=-2.825037D+00 19856 MO Center= 2.2D-17, 4.2D-16, -4.3D-16, r^2= 2.5D-01 19857 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19858 ----- ------------ --------------- ----- ------------ --------------- 19859 29 1.303000 1 Xe dxy 30 -1.229769 1 Xe dxz 19860 23 -0.517707 1 Xe dxy 24 0.488611 1 Xe dxz 19861 32 0.300733 1 Xe dyz 31 -0.254730 1 Xe dyy 19862 19863 Vector 22 Occ=2.000000D+00 E=-2.825037D+00 19864 MO Center= 1.8D-16, 3.0D-16, 3.0D-16, r^2= 2.5D-01 19865 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19866 ----- ------------ --------------- ----- ------------ --------------- 19867 29 1.322017 1 Xe dxy 30 1.297982 1 Xe dxz 19868 23 -0.525263 1 Xe dxy 24 -0.515714 1 Xe dxz 19869 19870 Vector 23 Occ=2.000000D+00 E=-2.825037D+00 19871 MO Center= 6.1D-17, 5.2D-16, 8.1D-17, r^2= 2.5D-01 19872 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19873 ----- ------------ --------------- ----- ------------ --------------- 19874 32 1.843719 1 Xe dyz 26 -0.732546 1 Xe dyz 19875 30 0.256407 1 Xe dxz 29 -0.169352 1 Xe dxy 19876 19877 Vector 24 Occ=2.000000D+00 E=-9.699452D-01 19878 MO Center= -2.4D-15, -3.0D-15, -2.4D-15, r^2= 1.2D+00 19879 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19880 ----- ------------ --------------- ----- ------------ --------------- 19881 5 0.711087 1 Xe s 6 -0.478612 1 Xe s 19882 4 0.469206 1 Xe s 3 -0.271065 1 Xe s 19883 19884 Vector 25 Occ=2.000000D+00 E=-4.890455D-01 19885 MO Center= -3.0D-15, 4.2D-15, 1.4D-15, r^2= 1.7D+00 19886 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19887 ----- ------------ --------------- ----- ------------ --------------- 19888 17 0.798622 1 Xe py 14 0.471240 1 Xe py 19889 18 0.409827 1 Xe pz 16 -0.287659 1 Xe px 19890 15 0.241825 1 Xe pz 11 0.211048 1 Xe py 19891 20 0.200405 1 Xe py 13 -0.169738 1 Xe px 19892 19893 Vector 26 Occ=2.000000D+00 E=-4.890455D-01 19894 MO Center= 3.5D-15, 5.4D-17, -5.4D-15, r^2= 1.7D+00 19895 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19896 ----- ------------ --------------- ----- ------------ --------------- 19897 16 0.700154 1 Xe px 17 0.468933 1 Xe py 19898 18 -0.422360 1 Xe pz 13 0.413138 1 Xe px 19899 14 0.276702 1 Xe py 15 -0.249221 1 Xe pz 19900 10 0.185027 1 Xe px 19 0.175696 1 Xe px 19901 19902 Vector 27 Occ=2.000000D+00 E=-4.890455D-01 19903 MO Center= 2.6D-15, -1.7D-16, 3.2D-15, r^2= 1.7D+00 19904 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19905 ----- ------------ --------------- ----- ------------ --------------- 19906 18 0.736312 1 Xe pz 16 0.561729 1 Xe px 19907 15 0.434474 1 Xe pz 13 0.331458 1 Xe px 19908 12 0.194582 1 Xe pz 21 0.184769 1 Xe pz 19909 17 -0.175520 1 Xe py 19910 19911 Vector 28 Occ=0.000000D+00 E= 2.447701D-01 19912 MO Center= -3.8D-14, -4.4D-14, -4.0D-14, r^2= 4.3D+00 19913 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19914 ----- ------------ --------------- ----- ------------ --------------- 19915 6 5.268519 1 Xe s 5 1.691800 1 Xe s 19916 34 -1.382902 1 Xe dxx 37 -1.382902 1 Xe dyy 19917 39 -1.382902 1 Xe dzz 4 0.756911 1 Xe s 19918 28 0.718812 1 Xe dxx 31 0.718812 1 Xe dyy 19919 33 0.718812 1 Xe dzz 3 -0.383004 1 Xe s 19920 19921 Vector 29 Occ=0.000000D+00 E= 2.929457D-01 19922 MO Center= 1.5D-14, -1.1D-14, 7.7D-15, r^2= 5.0D+00 19923 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19924 ----- ------------ --------------- ----- ------------ --------------- 19925 21 1.010020 1 Xe pz 18 -0.917213 1 Xe pz 19926 20 -0.730178 1 Xe py 17 0.663085 1 Xe py 19927 19 0.490300 1 Xe px 16 -0.445248 1 Xe px 19928 15 -0.367403 1 Xe pz 14 0.265608 1 Xe py 19929 13 -0.178351 1 Xe px 12 -0.155998 1 Xe pz 19930 19931 Vector 30 Occ=0.000000D+00 E= 2.929457D-01 19932 MO Center= 5.2D-14, 3.6D-14, -1.1D-15, r^2= 5.0D+00 19933 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19934 ----- ------------ --------------- ----- ------------ --------------- 19935 19 1.046392 1 Xe px 16 -0.950243 1 Xe px 19936 20 0.830769 1 Xe py 17 -0.754432 1 Xe py 19937 13 -0.380634 1 Xe px 14 -0.302199 1 Xe py 19938 10 -0.161615 1 Xe px 19939 19940 Vector 31 Occ=0.000000D+00 E= 2.929457D-01 19941 MO Center= -1.7D-14, -5.8D-16, 2.4D-14, r^2= 5.0D+00 19942 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19943 ----- ------------ --------------- ----- ------------ --------------- 19944 21 0.874627 1 Xe pz 18 -0.794261 1 Xe pz 19945 20 0.755220 1 Xe py 17 -0.685826 1 Xe py 19946 19 -0.677026 1 Xe px 16 0.614816 1 Xe px 19947 15 -0.318153 1 Xe pz 14 -0.274718 1 Xe py 19948 13 0.246274 1 Xe px 19949 19950 Vector 32 Occ=0.000000D+00 E= 4.327083D-01 19951 MO Center= -1.4D-15, 9.1D-16, 8.6D-17, r^2= 1.9D+00 19952 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19953 ----- ------------ --------------- ----- ------------ --------------- 19954 36 0.955974 1 Xe dxz 34 -0.773137 1 Xe dxx 19955 38 -0.622178 1 Xe dyz 37 0.505902 1 Xe dyy 19956 35 0.391700 1 Xe dxy 30 0.321524 1 Xe dxz 19957 39 0.267235 1 Xe dzz 28 -0.260031 1 Xe dxx 19958 32 -0.209258 1 Xe dyz 31 0.170151 1 Xe dyy 19959 19960 Vector 33 Occ=0.000000D+00 E= 4.327083D-01 19961 MO Center= 1.3D-15, 2.4D-15, -2.9D-15, r^2= 1.9D+00 19962 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19963 ----- ------------ --------------- ----- ------------ --------------- 19964 39 0.968387 1 Xe dzz 38 0.562621 1 Xe dyz 19965 37 -0.518933 1 Xe dyy 34 -0.449455 1 Xe dxx 19966 35 -0.356515 1 Xe dxy 33 0.325700 1 Xe dzz 19967 36 -0.206909 1 Xe dxz 32 0.189227 1 Xe dyz 19968 31 -0.174534 1 Xe dyy 28 -0.151166 1 Xe dxx 19969 19970 Vector 34 Occ=0.000000D+00 E= 4.327083D-01 19971 MO Center= -2.4D-15, 1.2D-15, -3.6D-16, r^2= 1.9D+00 19972 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19973 ----- ------------ --------------- ----- ------------ --------------- 19974 35 1.055157 1 Xe dxy 36 1.043394 1 Xe dxz 19975 38 0.518712 1 Xe dyz 37 -0.491846 1 Xe dyy 19976 34 0.410072 1 Xe dxx 29 0.354883 1 Xe dxy 19977 30 0.350927 1 Xe dxz 32 0.174459 1 Xe dyz 19978 31 -0.165423 1 Xe dyy 19979 19980 Vector 35 Occ=0.000000D+00 E= 4.327083D-01 19981 MO Center= 1.3D-15, 2.8D-15, 1.2D-15, r^2= 1.9D+00 19982 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19983 ----- ------------ --------------- ----- ------------ --------------- 19984 35 1.086192 1 Xe dxy 38 0.884770 1 Xe dyz 19985 36 -0.845607 1 Xe dxz 37 0.429655 1 Xe dyy 19986 29 0.365321 1 Xe dxy 34 -0.350025 1 Xe dxx 19987 32 0.297577 1 Xe dyz 30 -0.284405 1 Xe dxz 19988 19989 Vector 36 Occ=0.000000D+00 E= 4.327083D-01 19990 MO Center= -1.3D-14, 1.2D-14, 1.7D-14, r^2= 1.9D+00 19991 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19992 ----- ------------ --------------- ----- ------------ --------------- 19993 38 1.244620 1 Xe dyz 35 -0.854930 1 Xe dxy 19994 36 0.737690 1 Xe dxz 32 0.418605 1 Xe dyz 19995 37 0.387029 1 Xe dyy 29 -0.287540 1 Xe dxy 19996 39 -0.281636 1 Xe dzz 30 0.248109 1 Xe dxz 19997 19998 Vector 37 Occ=0.000000D+00 E= 1.339197D+00 19999 MO Center= -1.4D-16, -1.6D-16, -2.0D-16, r^2= 2.6D+00 20000 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20001 ----- ------------ --------------- ----- ------------ --------------- 20002 6 5.619346 1 Xe s 34 -2.731745 1 Xe dxx 20003 37 -2.731745 1 Xe dyy 39 -2.731745 1 Xe dzz 20004 28 1.687220 1 Xe dxx 31 1.687220 1 Xe dyy 20005 33 1.687220 1 Xe dzz 5 -1.626685 1 Xe s 20006 4 1.613157 1 Xe s 20007 20008 20009 Task times cpu: 2.4s wall: 2.5s 20010 20011 20012 NWChem Input Module 20013 ------------------- 20014 20015 20016 20017 NWChem DFT Module 20018 ----------------- 20019 20020 20021 20022 20023 Summary of "ao basis" -> "ao basis" (cartesian) 20024 ------------------------------------------------------------------------------ 20025 Tag Description Shells Functions and Types 20026 ---------------- ------------------------------ ------ --------------------- 20027 Xe user specified 14 39 6s5p3d 20028 20029 20030 Caching 1-el integrals 20031 20032 General Information 20033 ------------------- 20034 SCF calculation type: DFT 20035 Wavefunction type: closed shell. 20036 No. of atoms : 1 20037 No. of electrons : 54 20038 Alpha electrons : 27 20039 Beta electrons : 27 20040 Charge : 0 20041 Spin multiplicity: 1 20042 Use of symmetry is: off; symmetry adaption is: off 20043 Maximum number of iterations: 30 20044 AO basis - number of functions: 39 20045 number of shells: 14 20046 Convergence on energy requested: 1.00D-06 20047 Convergence on density requested: 1.00D-05 20048 Convergence on gradient requested: 5.00D-04 20049 20050 XC Information 20051 -------------- 20052 Slater Exchange Functional 1.000 local 20053 VWN V Correlation Functional 1.000 local 20054 20055 Grid Information 20056 ---------------- 20057 Grid used for XC integration: medium 20058 Radial quadrature: Mura-Knowles 20059 Angular quadrature: Lebedev. 20060 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 20061 --- ---------- --------- --------- --------- 20062 Xe 1.40 123 6.0 590 20063 Grid pruning is: on 20064 Number of quadrature shells: 123 20065 Spatial weights used: Erf1 20066 20067 Convergence Information 20068 ----------------------- 20069 Convergence aids based upon iterative change in 20070 total energy or number of iterations. 20071 Levelshifting, if invoked, occurs when the 20072 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 20073 DIIS, if invoked, will attempt to extrapolate 20074 using up to (NFOCK): 10 stored Fock matrices. 20075 20076 Damping( 0%) Levelshifting(0.5) DIIS 20077 --------------- ------------------- --------------- 20078 dE on: start ASAP start 20079 dE off: 2 iters 30 iters 30 iters 20080 20081 20082 Screening Tolerance Information 20083 ------------------------------- 20084 Density screening/tol_rho: 1.00D-10 20085 AO Gaussian exp screening on grid/accAOfunc: 14 20086 CD Gaussian exp screening on grid/accCDfunc: 20 20087 XC Gaussian exp screening on grid/accXCfunc: 20 20088 Schwarz screening/accCoul: 1.00D-08 20089 20090 ================================== 20091 === Current Density Functional === 20092 ================================== 20093 20094 1.00000000 Hartree-Fock Exchange 20095 1.00000000 M06-L Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 20096 20097 Superposition of Atomic Density Guess 20098 ------------------------------------- 20099 20100 Sum of atomic energies: -7231.25406038 20101 20102 Non-variational initial energy 20103 ------------------------------ 20104 20105 Total energy = -7231.254059 20106 1-e energy = -9930.471514 20107 2-e energy = 2699.217456 20108 HOMO = -0.458186 20109 LUMO = 0.296206 20110 20111 Time after variat. SCF: 120.8 20112 Time prior to 1st pass: 120.8 20113 20114 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 20115 Record size in doubles = 12289 No. of grid_pts per rec = 3070 20116 Max. records in memory = 8 Max. recs in file = 253312716 20117 20118 20119 Memory utilization after 1st SCF pass: 20120 Heap Space remaining (MW): 13.00 13002926 20121 Stack Space remaining (MW): 13.11 13106904 20122 20123 convergence iter energy DeltaE RMS-Dens Diis-err time 20124 ---------------- ----- ----------------- --------- --------- --------- ------ 20125 d= 0,ls=0.0,diis 1 -7234.9530912343 -7.23D+03 5.74D-03 4.11D-02 121.3 20126 d= 0,ls=0.0,diis 2 -7234.9537497928 -6.59D-04 1.09D-03 2.16D-04 121.7 20127 d= 0,ls=0.0,diis 3 -7234.9537678077 -1.80D-05 1.04D-04 6.67D-06 122.1 20128 d= 0,ls=0.0,diis 4 -7234.9537682979 -4.90D-07 2.04D-05 2.96D-08 122.5 20129 d= 0,ls=0.0,diis 5 -7234.9537683025 -4.63D-09 8.36D-07 1.85D-10 122.9 20130 20131 20132 Total DFT energy = -7234.953768302506 20133 One electron energy = -9931.848683114409 20134 Coulomb energy = 2879.499375271247 20135 Exchange-Corr. energy = -182.604460459344 20136 Nuclear repulsion energy = 0.000000000000 20137 20138 Numeric. integr. density = 54.000000035959 20139 20140 Total iterative time = 2.0s 20141 20142 20143 20144 DFT Final Molecular Orbital Analysis 20145 ------------------------------------ 20146 20147 Vector 17 Occ=2.000000D+00 E=-6.059226D+00 20148 MO Center= 1.8D-16, 5.3D-16, 4.8D-16, r^2= 1.9D-01 20149 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20150 ----- ------------ --------------- ----- ------------ --------------- 20151 15 1.068298 1 Xe pz 12 0.653318 1 Xe pz 20152 14 0.382525 1 Xe py 13 -0.364386 1 Xe px 20153 11 0.233933 1 Xe py 10 -0.222840 1 Xe px 20154 9 -0.191117 1 Xe pz 20155 20156 Vector 18 Occ=2.000000D+00 E=-6.059226D+00 20157 MO Center= 1.8D-16, -3.1D-16, -6.3D-17, r^2= 1.9D-01 20158 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20159 ----- ------------ --------------- ----- ------------ --------------- 20160 13 1.134486 1 Xe px 10 0.693795 1 Xe px 20161 15 0.334865 1 Xe pz 12 0.204787 1 Xe pz 20162 7 -0.202958 1 Xe px 20163 20164 Vector 19 Occ=2.000000D+00 E=-2.833544D+00 20165 MO Center= 1.8D-17, -6.5D-17, 4.8D-16, r^2= 2.5D-01 20166 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20167 ----- ------------ --------------- ----- ------------ --------------- 20168 33 0.979357 1 Xe dzz 31 -0.862404 1 Xe dyy 20169 27 -0.389042 1 Xe dzz 25 0.342584 1 Xe dyy 20170 32 0.180779 1 Xe dyz 29 -0.160171 1 Xe dxy 20171 20172 Vector 20 Occ=2.000000D+00 E=-2.833544D+00 20173 MO Center= -3.7D-16, -2.0D-16, -2.9D-17, r^2= 2.5D-01 20174 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20175 ----- ------------ --------------- ----- ------------ --------------- 20176 28 1.053523 1 Xe dxx 31 -0.646484 1 Xe dyy 20177 22 -0.418504 1 Xe dxx 33 -0.407039 1 Xe dzz 20178 25 0.256811 1 Xe dyy 29 0.223032 1 Xe dxy 20179 30 -0.192635 1 Xe dxz 27 0.161693 1 Xe dzz 20180 20181 Vector 21 Occ=2.000000D+00 E=-2.833544D+00 20182 MO Center= -1.9D-16, 9.4D-17, 1.4D-17, r^2= 2.5D-01 20183 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20184 ----- ------------ --------------- ----- ------------ --------------- 20185 29 1.823651 1 Xe dxy 23 -0.724432 1 Xe dxy 20186 30 -0.271730 1 Xe dxz 28 -0.157228 1 Xe dxx 20187 20188 Vector 22 Occ=2.000000D+00 E=-2.833544D+00 20189 MO Center= -3.6D-16, 3.8D-17, -2.7D-16, r^2= 2.5D-01 20190 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20191 ----- ------------ --------------- ----- ------------ --------------- 20192 30 1.796195 1 Xe dxz 24 -0.713525 1 Xe dxz 20193 32 -0.420153 1 Xe dyz 29 0.276065 1 Xe dxy 20194 26 0.166903 1 Xe dyz 20195 20196 Vector 23 Occ=2.000000D+00 E=-2.833544D+00 20197 MO Center= 2.1D-17, 5.2D-17, -2.4D-16, r^2= 2.5D-01 20198 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20199 ----- ------------ --------------- ----- ------------ --------------- 20200 32 1.806575 1 Xe dyz 26 -0.717649 1 Xe dyz 20201 30 0.392670 1 Xe dxz 24 -0.155985 1 Xe dxz 20202 20203 Vector 24 Occ=2.000000D+00 E=-9.742356D-01 20204 MO Center= 1.5D-15, -9.7D-16, -6.1D-15, r^2= 1.2D+00 20205 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20206 ----- ------------ --------------- ----- ------------ --------------- 20207 5 0.701843 1 Xe s 6 -0.547456 1 Xe s 20208 4 0.488694 1 Xe s 3 -0.272540 1 Xe s 20209 20210 Vector 25 Occ=2.000000D+00 E=-4.879186D-01 20211 MO Center= -8.4D-16, -2.4D-15, 1.6D-16, r^2= 1.8D+00 20212 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20213 ----- ------------ --------------- ----- ------------ --------------- 20214 17 0.777932 1 Xe py 16 0.486171 1 Xe px 20215 14 0.460777 1 Xe py 13 0.287964 1 Xe px 20216 11 0.206512 1 Xe py 20 0.200267 1 Xe py 20217 18 -0.196172 1 Xe pz 20218 20219 Vector 26 Occ=2.000000D+00 E=-4.879186D-01 20220 MO Center= -4.8D-15, 5.1D-15, 1.4D-15, r^2= 1.8D+00 20221 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20222 ----- ------------ --------------- ----- ------------ --------------- 20223 18 0.637293 1 Xe pz 16 -0.499988 1 Xe px 20224 17 0.473176 1 Xe py 15 0.377475 1 Xe pz 20225 13 -0.296148 1 Xe px 14 0.280267 1 Xe py 20226 12 0.169177 1 Xe pz 21 0.164062 1 Xe pz 20227 20228 Vector 27 Occ=2.000000D+00 E=-4.879186D-01 20229 MO Center= 4.0D-15, -2.1D-15, -2.9D-15, r^2= 1.8D+00 20230 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20231 ----- ------------ --------------- ----- ------------ --------------- 20232 18 0.659848 1 Xe pz 16 0.627435 1 Xe px 20233 15 0.390834 1 Xe pz 13 0.371636 1 Xe px 20234 17 -0.225723 1 Xe py 12 0.175165 1 Xe pz 20235 21 0.169868 1 Xe pz 10 0.166561 1 Xe px 20236 19 0.161524 1 Xe px 20237 20238 Vector 28 Occ=0.000000D+00 E= 2.584325D-01 20239 MO Center= 5.0D-14, -2.6D-14, -5.5D-14, r^2= 4.2D+00 20240 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20241 ----- ------------ --------------- ----- ------------ --------------- 20242 6 5.085048 1 Xe s 5 1.747407 1 Xe s 20243 34 -1.295345 1 Xe dxx 37 -1.295345 1 Xe dyy 20244 39 -1.295345 1 Xe dzz 4 0.704659 1 Xe s 20245 28 0.662755 1 Xe dxx 31 0.662755 1 Xe dyy 20246 33 0.662755 1 Xe dzz 3 -0.387742 1 Xe s 20247 20248 Vector 29 Occ=0.000000D+00 E= 3.217569D-01 20249 MO Center= -4.0D-14, 4.3D-15, -3.1D-14, r^2= 5.0D+00 20250 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20251 ----- ------------ --------------- ----- ------------ --------------- 20252 19 -1.281533 1 Xe px 16 1.167895 1 Xe px 20253 13 0.469258 1 Xe px 21 -0.306877 1 Xe pz 20254 18 0.279665 1 Xe pz 20 0.234154 1 Xe py 20255 17 -0.213391 1 Xe py 10 0.199390 1 Xe px 20256 20257 Vector 30 Occ=0.000000D+00 E= 3.217569D-01 20258 MO Center= -1.3D-14, -1.2D-14, 5.7D-14, r^2= 5.0D+00 20259 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20260 ----- ------------ --------------- ----- ------------ --------------- 20261 21 -1.260094 1 Xe pz 18 1.148357 1 Xe pz 20262 15 0.461408 1 Xe pz 19 0.353050 1 Xe px 20263 16 -0.321743 1 Xe px 20 0.280800 1 Xe py 20264 17 -0.255901 1 Xe py 12 0.196055 1 Xe pz 20265 20266 Vector 31 Occ=0.000000D+00 E= 3.217569D-01 20267 MO Center= 2.8D-15, 3.1D-14, 8.9D-15, r^2= 5.0D+00 20268 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20269 ----- ------------ --------------- ----- ------------ --------------- 20270 20 -1.287498 1 Xe py 17 1.173331 1 Xe py 20271 14 0.471442 1 Xe py 21 -0.330635 1 Xe pz 20272 18 0.301316 1 Xe pz 11 0.200319 1 Xe py 20273 19 -0.156070 1 Xe px 20274 20275 Vector 32 Occ=0.000000D+00 E= 4.497143D-01 20276 MO Center= -6.0D-15, 4.4D-15, 5.9D-15, r^2= 1.9D+00 20277 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20278 ----- ------------ --------------- ----- ------------ --------------- 20279 38 1.513548 1 Xe dyz 36 0.719623 1 Xe dxz 20280 32 0.510050 1 Xe dyz 34 -0.386771 1 Xe dxx 20281 30 0.242506 1 Xe dxz 39 0.226156 1 Xe dzz 20282 35 0.206922 1 Xe dxy 26 -0.180153 1 Xe dyz 20283 37 0.160615 1 Xe dyy 20284 20285 Vector 33 Occ=0.000000D+00 E= 4.497143D-01 20286 MO Center= -6.7D-15, -5.3D-15, 1.2D-14, r^2= 1.9D+00 20287 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20288 ----- ------------ --------------- ----- ------------ --------------- 20289 36 1.173650 1 Xe dxz 38 -0.921609 1 Xe dyz 20290 34 -0.522937 1 Xe dxx 39 0.429813 1 Xe dzz 20291 30 0.395508 1 Xe dxz 35 -0.379481 1 Xe dxy 20292 32 -0.310573 1 Xe dyz 28 -0.176224 1 Xe dxx 20293 20294 Vector 34 Occ=0.000000D+00 E= 4.497143D-01 20295 MO Center= 1.2D-14, 2.7D-15, 7.0D-15, r^2= 1.9D+00 20296 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20297 ----- ------------ --------------- ----- ------------ --------------- 20298 36 1.060846 1 Xe dxz 34 0.805452 1 Xe dxx 20299 37 -0.624782 1 Xe dyy 30 0.357494 1 Xe dxz 20300 28 0.271429 1 Xe dxx 31 -0.210545 1 Xe dyy 20301 39 -0.180670 1 Xe dzz 35 0.175508 1 Xe dxy 20302 20303 Vector 35 Occ=0.000000D+00 E= 4.497143D-01 20304 MO Center= 2.7D-17, -2.2D-15, 2.8D-15, r^2= 1.9D+00 20305 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20306 ----- ------------ --------------- ----- ------------ --------------- 20307 39 0.880170 1 Xe dzz 37 -0.745115 1 Xe dyy 20308 35 0.619218 1 Xe dxy 36 -0.473009 1 Xe dxz 20309 33 0.296608 1 Xe dzz 31 -0.251096 1 Xe dyy 20310 29 0.208670 1 Xe dxy 30 -0.159399 1 Xe dxz 20311 20312 Vector 36 Occ=0.000000D+00 E= 4.497143D-01 20313 MO Center= 2.3D-15, 4.2D-15, -3.5D-16, r^2= 1.9D+00 20314 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20315 ----- ------------ --------------- ----- ------------ --------------- 20316 35 1.644237 1 Xe dxy 29 0.554091 1 Xe dxy 20317 38 -0.397953 1 Xe dyz 37 0.348579 1 Xe dyy 20318 36 0.245209 1 Xe dxz 39 -0.241448 1 Xe dzz 20319 23 -0.195709 1 Xe dxy 20320 20321 Vector 37 Occ=0.000000D+00 E= 1.388637D+00 20322 MO Center= -2.3D-16, -4.9D-17, -2.9D-16, r^2= 2.7D+00 20323 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20324 ----- ------------ --------------- ----- ------------ --------------- 20325 6 5.746958 1 Xe s 34 -2.753413 1 Xe dxx 20326 37 -2.753413 1 Xe dyy 39 -2.753413 1 Xe dzz 20327 28 1.637004 1 Xe dxx 31 1.637004 1 Xe dyy 20328 33 1.637004 1 Xe dzz 4 1.509025 1 Xe s 20329 5 -1.514104 1 Xe s 20330 20331 20332 Task times cpu: 2.5s wall: 2.5s 20333 20334 20335 NWChem Input Module 20336 ------------------- 20337 20338 20339 20340 NWChem DFT Module 20341 ----------------- 20342 20343 20344 20345 20346 Summary of "ao basis" -> "ao basis" (cartesian) 20347 ------------------------------------------------------------------------------ 20348 Tag Description Shells Functions and Types 20349 ---------------- ------------------------------ ------ --------------------- 20350 Xe user specified 14 39 6s5p3d 20351 20352 20353 Caching 1-el integrals 20354 20355 General Information 20356 ------------------- 20357 SCF calculation type: DFT 20358 Wavefunction type: closed shell. 20359 No. of atoms : 1 20360 No. of electrons : 54 20361 Alpha electrons : 27 20362 Beta electrons : 27 20363 Charge : 0 20364 Spin multiplicity: 1 20365 Use of symmetry is: off; symmetry adaption is: off 20366 Maximum number of iterations: 30 20367 AO basis - number of functions: 39 20368 number of shells: 14 20369 Convergence on energy requested: 1.00D-06 20370 Convergence on density requested: 1.00D-05 20371 Convergence on gradient requested: 5.00D-04 20372 20373 XC Information 20374 -------------- 20375 Slater Exchange Functional 1.000 local 20376 VWN V Correlation Functional 1.000 local 20377 20378 Grid Information 20379 ---------------- 20380 Grid used for XC integration: medium 20381 Radial quadrature: Mura-Knowles 20382 Angular quadrature: Lebedev. 20383 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 20384 --- ---------- --------- --------- --------- 20385 Xe 1.40 123 6.0 590 20386 Grid pruning is: on 20387 Number of quadrature shells: 123 20388 Spatial weights used: Erf1 20389 20390 Convergence Information 20391 ----------------------- 20392 Convergence aids based upon iterative change in 20393 total energy or number of iterations. 20394 Levelshifting, if invoked, occurs when the 20395 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 20396 DIIS, if invoked, will attempt to extrapolate 20397 using up to (NFOCK): 10 stored Fock matrices. 20398 20399 Damping( 0%) Levelshifting(0.5) DIIS 20400 --------------- ------------------- --------------- 20401 dE on: start ASAP start 20402 dE off: 2 iters 30 iters 30 iters 20403 20404 20405 Screening Tolerance Information 20406 ------------------------------- 20407 Density screening/tol_rho: 1.00D-10 20408 AO Gaussian exp screening on grid/accAOfunc: 14 20409 CD Gaussian exp screening on grid/accCDfunc: 20 20410 XC Gaussian exp screening on grid/accXCfunc: 20 20411 Schwarz screening/accCoul: 1.00D-08 20412 20413 ================================== 20414 === Current Density Functional === 20415 ================================== 20416 20417 1.00000000 Hartree-Fock Exchange 20418 1.00000000 M06-2X Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 20419 20420 Superposition of Atomic Density Guess 20421 ------------------------------------- 20422 20423 Sum of atomic energies: -7231.25406038 20424 20425 Non-variational initial energy 20426 ------------------------------ 20427 20428 Total energy = -7231.254059 20429 1-e energy = -9930.471514 20430 2-e energy = 2699.217456 20431 HOMO = -0.458186 20432 LUMO = 0.296206 20433 20434 Time after variat. SCF: 123.3 20435 Time prior to 1st pass: 123.3 20436 20437 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 20438 Record size in doubles = 12289 No. of grid_pts per rec = 3070 20439 Max. records in memory = 8 Max. recs in file = 253312716 20440 20441 20442 Memory utilization after 1st SCF pass: 20443 Heap Space remaining (MW): 13.00 13002926 20444 Stack Space remaining (MW): 13.11 13106904 20445 20446 convergence iter energy DeltaE RMS-Dens Diis-err time 20447 ---------------- ----- ----------------- --------- --------- --------- ------ 20448 d= 0,ls=0.0,diis 1 -7234.9822461426 -7.23D+03 4.71D-03 1.02D-02 123.7 20449 d= 0,ls=0.0,diis 2 -7234.9831647985 -9.19D-04 8.37D-04 4.31D-04 124.1 20450 d= 0,ls=0.0,diis 3 -7234.9831934614 -2.87D-05 8.61D-05 1.52D-06 124.5 20451 d= 0,ls=0.0,diis 4 -7234.9831937042 -2.43D-07 1.15D-05 3.47D-08 124.9 20452 d= 0,ls=0.0,diis 5 -7234.9831937098 -5.58D-09 9.89D-07 1.69D-10 125.3 20453 20454 20455 Total DFT energy = -7234.983193709798 20456 One electron energy = -9932.351602601351 20457 Coulomb energy = 2880.012459810550 20458 Exchange-Corr. energy = -182.644050918997 20459 Nuclear repulsion energy = 0.000000000000 20460 20461 Numeric. integr. density = 54.000000032858 20462 20463 Total iterative time = 2.0s 20464 20465 20466 20467 DFT Final Molecular Orbital Analysis 20468 ------------------------------------ 20469 20470 Vector 17 Occ=2.000000D+00 E=-6.056861D+00 20471 MO Center= 4.7D-16, 2.1D-16, 1.6D-16, r^2= 1.9D-01 20472 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20473 ----- ------------ --------------- ----- ------------ --------------- 20474 14 1.131810 1 Xe py 11 0.692772 1 Xe py 20475 13 0.331844 1 Xe px 8 -0.202761 1 Xe py 20476 10 0.203120 1 Xe px 15 -0.168008 1 Xe pz 20477 20478 Vector 18 Occ=2.000000D+00 E=-6.056861D+00 20479 MO Center= 1.3D-16, -4.8D-16, 2.0D-16, r^2= 1.9D-01 20480 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20481 ----- ------------ --------------- ----- ------------ --------------- 20482 15 1.179452 1 Xe pz 12 0.721934 1 Xe pz 20483 9 -0.211296 1 Xe pz 14 0.160453 1 Xe py 20484 20485 Vector 19 Occ=2.000000D+00 E=-2.826213D+00 20486 MO Center= -2.6D-16, 1.5D-16, 3.4D-16, r^2= 2.5D-01 20487 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20488 ----- ------------ --------------- ----- ------------ --------------- 20489 33 1.044718 1 Xe dzz 31 -0.594917 1 Xe dyy 20490 28 -0.449801 1 Xe dxx 29 0.418837 1 Xe dxy 20491 27 -0.415333 1 Xe dzz 25 0.236513 1 Xe dyy 20492 22 0.178821 1 Xe dxx 23 -0.166511 1 Xe dxy 20493 20494 Vector 20 Occ=2.000000D+00 E=-2.826213D+00 20495 MO Center= -1.2D-16, 6.3D-17, -1.3D-16, r^2= 2.5D-01 20496 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20497 ----- ------------ --------------- ----- ------------ --------------- 20498 29 1.716113 1 Xe dxy 23 -0.682250 1 Xe dxy 20499 28 0.384487 1 Xe dxx 32 0.285361 1 Xe dyz 20500 33 -0.265547 1 Xe dzz 22 -0.152855 1 Xe dxx 20501 20502 Vector 21 Occ=2.000000D+00 E=-2.826213D+00 20503 MO Center= -9.5D-17, -8.8D-17, 1.1D-17, r^2= 2.5D-01 20504 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20505 ----- ------------ --------------- ----- ------------ --------------- 20506 28 0.863184 1 Xe dxx 31 -0.859430 1 Xe dyy 20507 30 -0.511003 1 Xe dxz 29 -0.482609 1 Xe dxy 20508 22 -0.343164 1 Xe dxx 25 0.341671 1 Xe dyy 20509 24 0.203152 1 Xe dxz 23 0.191864 1 Xe dxy 20510 32 -0.173794 1 Xe dyz 20511 20512 Vector 22 Occ=2.000000D+00 E=-2.826213D+00 20513 MO Center= 1.2D-17, -5.2D-17, 1.4D-16, r^2= 2.5D-01 20514 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20515 ----- ------------ --------------- ----- ------------ --------------- 20516 30 1.797035 1 Xe dxz 24 -0.714421 1 Xe dxz 20517 28 0.254916 1 Xe dxx 31 -0.238334 1 Xe dyy 20518 20519 Vector 23 Occ=2.000000D+00 E=-2.826213D+00 20520 MO Center= 9.2D-18, 4.6D-16, -8.4D-17, r^2= 2.5D-01 20521 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20522 ----- ------------ --------------- ----- ------------ --------------- 20523 32 1.832753 1 Xe dyz 26 -0.728621 1 Xe dyz 20524 29 -0.347463 1 Xe dxy 20525 20526 Vector 24 Occ=2.000000D+00 E=-9.784996D-01 20527 MO Center= 5.9D-15, 1.3D-15, -2.9D-15, r^2= 1.2D+00 20528 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20529 ----- ------------ --------------- ----- ------------ --------------- 20530 5 0.699549 1 Xe s 4 0.507187 1 Xe s 20531 6 -0.490830 1 Xe s 3 -0.273987 1 Xe s 20532 20533 Vector 25 Occ=2.000000D+00 E=-4.906554D-01 20534 MO Center= -1.2D-14, -1.1D-15, -8.9D-15, r^2= 1.7D+00 20535 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20536 ----- ------------ --------------- ----- ------------ --------------- 20537 17 0.835638 1 Xe py 14 0.493845 1 Xe py 20538 18 0.440504 1 Xe pz 15 0.260329 1 Xe pz 20539 11 0.221450 1 Xe py 20 0.203547 1 Xe py 20540 20541 Vector 26 Occ=2.000000D+00 E=-4.906554D-01 20542 MO Center= -3.3D-15, 2.4D-15, 7.2D-15, r^2= 1.7D+00 20543 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20544 ----- ------------ --------------- ----- ------------ --------------- 20545 18 0.755932 1 Xe pz 15 0.446740 1 Xe pz 20546 16 0.446166 1 Xe px 17 -0.357425 1 Xe py 20547 13 0.263675 1 Xe px 14 -0.211231 1 Xe py 20548 12 0.200327 1 Xe pz 21 0.184131 1 Xe pz 20549 20550 Vector 27 Occ=2.000000D+00 E=-4.906554D-01 20551 MO Center= 5.6D-15, -1.4D-15, -2.6D-15, r^2= 1.7D+00 20552 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20553 ----- ------------ --------------- ----- ------------ --------------- 20554 16 0.832629 1 Xe px 13 0.492066 1 Xe px 20555 18 -0.364380 1 Xe pz 17 0.268711 1 Xe py 20556 10 0.220653 1 Xe px 15 -0.215341 1 Xe pz 20557 19 0.202814 1 Xe px 14 0.158802 1 Xe py 20558 20559 Vector 28 Occ=0.000000D+00 E= 2.747510D-01 20560 MO Center= 9.6D-14, 4.2D-14, -3.8D-14, r^2= 4.2D+00 20561 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20562 ----- ------------ --------------- ----- ------------ --------------- 20563 6 5.069585 1 Xe s 5 1.749086 1 Xe s 20564 34 -1.286769 1 Xe dxx 37 -1.286769 1 Xe dyy 20565 39 -1.286769 1 Xe dzz 4 0.696858 1 Xe s 20566 28 0.657466 1 Xe dxx 31 0.657466 1 Xe dyy 20567 33 0.657466 1 Xe dzz 3 -0.386515 1 Xe s 20568 20569 Vector 29 Occ=0.000000D+00 E= 3.222631D-01 20570 MO Center= -2.5D-14, -8.2D-15, 2.7D-14, r^2= 5.0D+00 20571 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20572 ----- ------------ --------------- ----- ------------ --------------- 20573 21 1.319706 1 Xe pz 18 -1.193625 1 Xe pz 20574 15 -0.478514 1 Xe pz 12 -0.203379 1 Xe pz 20575 19 -0.188549 1 Xe px 16 0.170535 1 Xe px 20576 20577 Vector 30 Occ=0.000000D+00 E= 3.222631D-01 20578 MO Center= -5.7D-14, 2.8D-14, -2.3D-15, r^2= 5.0D+00 20579 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20580 ----- ------------ --------------- ----- ------------ --------------- 20581 19 1.179236 1 Xe px 16 -1.066574 1 Xe px 20582 20 -0.628693 1 Xe py 17 0.568630 1 Xe py 20583 13 -0.427580 1 Xe px 14 0.227959 1 Xe py 20584 10 -0.181731 1 Xe px 20585 20586 Vector 31 Occ=0.000000D+00 E= 3.222631D-01 20587 MO Center= -3.7D-14, -6.7D-14, -1.3D-14, r^2= 5.0D+00 20588 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20589 ----- ------------ --------------- ----- ------------ --------------- 20590 20 1.175551 1 Xe py 17 -1.063242 1 Xe py 20591 19 0.608449 1 Xe px 16 -0.550320 1 Xe px 20592 14 -0.426244 1 Xe py 13 -0.220618 1 Xe px 20593 21 0.210304 1 Xe pz 18 -0.190212 1 Xe pz 20594 11 -0.181164 1 Xe py 20595 20596 Vector 32 Occ=0.000000D+00 E= 4.411740D-01 20597 MO Center= 2.3D-15, 1.2D-15, 1.1D-15, r^2= 1.9D+00 20598 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20599 ----- ------------ --------------- ----- ------------ --------------- 20600 36 1.546754 1 Xe dxz 39 -0.537600 1 Xe dzz 20601 30 0.522906 1 Xe dxz 37 0.346795 1 Xe dyy 20602 34 0.190805 1 Xe dxx 24 -0.184877 1 Xe dxz 20603 33 -0.181745 1 Xe dzz 20604 20605 Vector 33 Occ=0.000000D+00 E= 4.411740D-01 20606 MO Center= 2.1D-14, -1.4D-15, 3.1D-14, r^2= 1.9D+00 20607 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20608 ----- ------------ --------------- ----- ------------ --------------- 20609 36 0.827843 1 Xe dxz 39 0.828820 1 Xe dzz 20610 34 -0.748527 1 Xe dxx 35 0.325898 1 Xe dxy 20611 30 0.279866 1 Xe dxz 33 0.280196 1 Xe dzz 20612 28 -0.253052 1 Xe dxx 20613 20614 Vector 34 Occ=0.000000D+00 E= 4.411740D-01 20615 MO Center= -5.3D-16, 1.6D-15, -1.3D-15, r^2= 1.9D+00 20616 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20617 ----- ------------ --------------- ----- ------------ --------------- 20618 37 0.977228 1 Xe dyy 34 -0.654345 1 Xe dxx 20619 36 -0.471893 1 Xe dxz 31 0.330368 1 Xe dyy 20620 35 0.325118 1 Xe dxy 39 -0.322883 1 Xe dzz 20621 28 -0.221212 1 Xe dxx 30 -0.159531 1 Xe dxz 20622 20623 Vector 35 Occ=0.000000D+00 E= 4.411740D-01 20624 MO Center= 5.0D-16, 1.4D-15, -5.3D-17, r^2= 1.9D+00 20625 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20626 ----- ------------ --------------- ----- ------------ --------------- 20627 35 1.515822 1 Xe dxy 38 -0.919540 1 Xe dyz 20628 29 0.512449 1 Xe dxy 32 -0.310866 1 Xe dyz 20629 34 0.227907 1 Xe dxx 23 -0.181180 1 Xe dxy 20630 20631 Vector 36 Occ=0.000000D+00 E= 4.411740D-01 20632 MO Center= 1.6D-15, 1.5D-15, 2.2D-15, r^2= 1.9D+00 20633 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20634 ----- ------------ --------------- ----- ------------ --------------- 20635 38 1.565726 1 Xe dyz 35 0.880173 1 Xe dxy 20636 32 0.529320 1 Xe dyz 29 0.297557 1 Xe dxy 20637 26 -0.187145 1 Xe dyz 34 0.157150 1 Xe dxx 20638 20639 Vector 37 Occ=0.000000D+00 E= 1.373036D+00 20640 MO Center= 1.6D-16, -1.7D-16, -2.0D-16, r^2= 2.7D+00 20641 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20642 ----- ------------ --------------- ----- ------------ --------------- 20643 6 5.776658 1 Xe s 34 -2.764869 1 Xe dxx 20644 37 -2.764869 1 Xe dyy 39 -2.764869 1 Xe dzz 20645 28 1.665112 1 Xe dxx 31 1.665112 1 Xe dyy 20646 33 1.665112 1 Xe dzz 4 1.555549 1 Xe s 20647 5 -1.531225 1 Xe s 20648 20649 20650 Task times cpu: 2.4s wall: 2.5s 20651 20652 20653 NWChem Input Module 20654 ------------------- 20655 20656 20657 20658 NWChem DFT Module 20659 ----------------- 20660 20661 20662 20663 20664 Summary of "ao basis" -> "ao basis" (cartesian) 20665 ------------------------------------------------------------------------------ 20666 Tag Description Shells Functions and Types 20667 ---------------- ------------------------------ ------ --------------------- 20668 Xe user specified 14 39 6s5p3d 20669 20670 20671 Caching 1-el integrals 20672 20673 General Information 20674 ------------------- 20675 SCF calculation type: DFT 20676 Wavefunction type: closed shell. 20677 No. of atoms : 1 20678 No. of electrons : 54 20679 Alpha electrons : 27 20680 Beta electrons : 27 20681 Charge : 0 20682 Spin multiplicity: 1 20683 Use of symmetry is: off; symmetry adaption is: off 20684 Maximum number of iterations: 30 20685 AO basis - number of functions: 39 20686 number of shells: 14 20687 Convergence on energy requested: 1.00D-06 20688 Convergence on density requested: 1.00D-05 20689 Convergence on gradient requested: 5.00D-04 20690 20691 XC Information 20692 -------------- 20693 Slater Exchange Functional 1.000 local 20694 VWN V Correlation Functional 1.000 local 20695 20696 Grid Information 20697 ---------------- 20698 Grid used for XC integration: medium 20699 Radial quadrature: Mura-Knowles 20700 Angular quadrature: Lebedev. 20701 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 20702 --- ---------- --------- --------- --------- 20703 Xe 1.40 123 6.0 590 20704 Grid pruning is: on 20705 Number of quadrature shells: 123 20706 Spatial weights used: Erf1 20707 20708 Convergence Information 20709 ----------------------- 20710 Convergence aids based upon iterative change in 20711 total energy or number of iterations. 20712 Levelshifting, if invoked, occurs when the 20713 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 20714 DIIS, if invoked, will attempt to extrapolate 20715 using up to (NFOCK): 10 stored Fock matrices. 20716 20717 Damping( 0%) Levelshifting(0.5) DIIS 20718 --------------- ------------------- --------------- 20719 dE on: start ASAP start 20720 dE off: 2 iters 30 iters 30 iters 20721 20722 20723 Screening Tolerance Information 20724 ------------------------------- 20725 Density screening/tol_rho: 1.00D-10 20726 AO Gaussian exp screening on grid/accAOfunc: 14 20727 CD Gaussian exp screening on grid/accCDfunc: 20 20728 XC Gaussian exp screening on grid/accXCfunc: 20 20729 Schwarz screening/accCoul: 1.00D-08 20730 20731 ================================== 20732 === Current Density Functional === 20733 ================================== 20734 20735 1.00000000 Hartree-Fock Exchange 20736 1.00000000 M06-HF Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 20737 20738 Superposition of Atomic Density Guess 20739 ------------------------------------- 20740 20741 Sum of atomic energies: -7231.25406038 20742 20743 Non-variational initial energy 20744 ------------------------------ 20745 20746 Total energy = -7231.254059 20747 1-e energy = -9930.471514 20748 2-e energy = 2699.217456 20749 HOMO = -0.458186 20750 LUMO = 0.296206 20751 20752 Time after variat. SCF: 125.7 20753 Time prior to 1st pass: 125.7 20754 20755 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 20756 Record size in doubles = 12289 No. of grid_pts per rec = 3070 20757 Max. records in memory = 8 Max. recs in file = 253312716 20758 20759 20760 Memory utilization after 1st SCF pass: 20761 Heap Space remaining (MW): 13.00 13002926 20762 Stack Space remaining (MW): 13.11 13106904 20763 20764 convergence iter energy DeltaE RMS-Dens Diis-err time 20765 ---------------- ----- ----------------- --------- --------- --------- ------ 20766 d= 0,ls=0.0,diis 1 -7235.4455944428 -7.24D+03 1.11D-02 2.31D-02 126.2 20767 d= 0,ls=0.0,diis 2 -7235.4491288568 -3.53D-03 1.77D-03 1.24D-03 126.6 20768 d= 0,ls=0.0,diis 3 -7235.4492301926 -1.01D-04 5.32D-04 2.19D-05 127.0 20769 d= 0,ls=0.0,diis 4 -7235.4492341958 -4.00D-06 5.07D-05 2.98D-07 127.4 20770 d= 0,ls=0.0,diis 5 -7235.4492342370 -4.11D-08 2.20D-06 1.29D-09 127.8 20771 20772 20773 Total DFT energy = -7235.449234236959 20774 One electron energy = -9933.286573914125 20775 Coulomb energy = 2880.969456593239 20776 Exchange-Corr. energy = -183.132116916072 20777 Nuclear repulsion energy = 0.000000000000 20778 20779 Numeric. integr. density = 54.000000027496 20780 20781 Total iterative time = 2.0s 20782 20783 20784 20785 DFT Final Molecular Orbital Analysis 20786 ------------------------------------ 20787 20788 Vector 17 Occ=2.000000D+00 E=-6.047923D+00 20789 MO Center= -6.9D-16, -2.1D-16, -2.7D-16, r^2= 1.9D-01 20790 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20791 ----- ------------ --------------- ----- ------------ --------------- 20792 13 1.152441 1 Xe px 10 0.706154 1 Xe px 20793 14 -0.222943 1 Xe py 7 -0.206757 1 Xe px 20794 15 -0.194771 1 Xe pz 20795 20796 Vector 18 Occ=2.000000D+00 E=-6.047923D+00 20797 MO Center= 2.6D-17, 1.7D-17, 6.8D-16, r^2= 1.9D-01 20798 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20799 ----- ------------ --------------- ----- ------------ --------------- 20800 15 1.163595 1 Xe pz 12 0.712988 1 Xe pz 20801 9 -0.208758 1 Xe pz 14 -0.190440 1 Xe py 20802 13 0.159815 1 Xe px 20803 20804 Vector 19 Occ=2.000000D+00 E=-2.817140D+00 20805 MO Center= 9.4D-17, 1.5D-16, -4.9D-16, r^2= 2.5D-01 20806 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20807 ----- ------------ --------------- ----- ------------ --------------- 20808 33 1.047215 1 Xe dzz 31 -0.609919 1 Xe dyy 20809 28 -0.437296 1 Xe dxx 27 -0.416758 1 Xe dzz 20810 29 -0.320225 1 Xe dxy 32 0.247264 1 Xe dyz 20811 25 0.242728 1 Xe dyy 22 0.174030 1 Xe dxx 20812 20813 Vector 20 Occ=2.000000D+00 E=-2.817140D+00 20814 MO Center= -1.8D-16, 8.0D-16, 5.6D-18, r^2= 2.5D-01 20815 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20816 ----- ------------ --------------- ----- ------------ --------------- 20817 29 1.797711 1 Xe dxy 23 -0.715431 1 Xe dxy 20818 31 -0.272383 1 Xe dyy 33 0.170451 1 Xe dzz 20819 20820 Vector 21 Occ=2.000000D+00 E=-2.817140D+00 20821 MO Center= 2.8D-16, -2.8D-16, 2.2D-16, r^2= 2.5D-01 20822 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20823 ----- ------------ --------------- ----- ------------ --------------- 20824 32 1.147985 1 Xe dyz 28 0.777429 1 Xe dxx 20825 31 -0.588321 1 Xe dyy 26 -0.456861 1 Xe dyz 20826 30 0.402737 1 Xe dxz 22 -0.309391 1 Xe dxx 20827 25 0.234132 1 Xe dyy 33 -0.189108 1 Xe dzz 20828 29 -0.180444 1 Xe dxy 24 -0.160276 1 Xe dxz 20829 20830 Vector 22 Occ=2.000000D+00 E=-2.817140D+00 20831 MO Center= -2.2D-16, -2.2D-16, -9.7D-17, r^2= 2.5D-01 20832 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20833 ----- ------------ --------------- ----- ------------ --------------- 20834 32 1.220349 1 Xe dyz 30 0.693587 1 Xe dxz 20835 31 0.603169 1 Xe dyy 28 -0.593134 1 Xe dxx 20836 26 -0.485659 1 Xe dyz 29 0.288838 1 Xe dxy 20837 24 -0.276025 1 Xe dxz 25 -0.240042 1 Xe dyy 20838 22 0.236048 1 Xe dxx 20839 20840 Vector 23 Occ=2.000000D+00 E=-2.817140D+00 20841 MO Center= 6.7D-17, -2.6D-17, 1.8D-16, r^2= 2.5D-01 20842 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20843 ----- ------------ --------------- ----- ------------ --------------- 20844 30 1.681624 1 Xe dxz 32 -0.776608 1 Xe dyz 20845 24 -0.669232 1 Xe dxz 26 0.309065 1 Xe dyz 20846 29 -0.186780 1 Xe dxy 20847 20848 Vector 24 Occ=2.000000D+00 E=-9.958901D-01 20849 MO Center= -6.4D-16, -1.2D-16, 3.6D-16, r^2= 1.2D+00 20850 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20851 ----- ------------ --------------- ----- ------------ --------------- 20852 5 0.683428 1 Xe s 4 0.565339 1 Xe s 20853 6 -0.440792 1 Xe s 3 -0.278226 1 Xe s 20854 20855 Vector 25 Occ=2.000000D+00 E=-5.012947D-01 20856 MO Center= -4.2D-15, -2.1D-14, -9.1D-16, r^2= 1.7D+00 20857 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20858 ----- ------------ --------------- ----- ------------ --------------- 20859 17 0.938687 1 Xe py 14 0.553495 1 Xe py 20860 11 0.248500 1 Xe py 16 0.221849 1 Xe px 20861 20 0.205354 1 Xe py 20862 20863 Vector 26 Occ=2.000000D+00 E=-5.012947D-01 20864 MO Center= 6.3D-16, 1.6D-15, -4.2D-16, r^2= 1.7D+00 20865 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20866 ----- ------------ --------------- ----- ------------ --------------- 20867 16 0.917639 1 Xe px 13 0.541085 1 Xe px 20868 10 0.242928 1 Xe px 17 -0.225531 1 Xe py 20869 19 0.200750 1 Xe px 18 0.197767 1 Xe pz 20870 20871 Vector 27 Occ=2.000000D+00 E=-5.012947D-01 20872 MO Center= 7.0D-16, 3.2D-16, -1.3D-15, r^2= 1.7D+00 20873 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20874 ----- ------------ --------------- ----- ------------ --------------- 20875 18 0.944054 1 Xe pz 15 0.556660 1 Xe pz 20876 12 0.249921 1 Xe pz 21 0.206528 1 Xe pz 20877 16 -0.201889 1 Xe px 20878 20879 Vector 28 Occ=0.000000D+00 E= 3.026488D-01 20880 MO Center= -1.4D-14, -3.9D-15, 4.5D-15, r^2= 4.2D+00 20881 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20882 ----- ------------ --------------- ----- ------------ --------------- 20883 6 4.960206 1 Xe s 5 1.770590 1 Xe s 20884 34 -1.234199 1 Xe dxx 37 -1.234199 1 Xe dyy 20885 39 -1.234199 1 Xe dzz 4 0.677757 1 Xe s 20886 28 0.631991 1 Xe dxx 31 0.631991 1 Xe dyy 20887 33 0.631991 1 Xe dzz 3 -0.387807 1 Xe s 20888 20889 Vector 29 Occ=0.000000D+00 E= 3.355978D-01 20890 MO Center= 1.7D-14, 2.5D-14, -8.7D-15, r^2= 5.1D+00 20891 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20892 ----- ------------ --------------- ----- ------------ --------------- 20893 20 1.339726 1 Xe py 17 -1.194850 1 Xe py 20894 14 -0.477567 1 Xe py 11 -0.203110 1 Xe py 20895 20896 Vector 30 Occ=0.000000D+00 E= 3.355978D-01 20897 MO Center= 3.9D-15, 2.3D-16, -1.0D-14, r^2= 5.1D+00 20898 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20899 ----- ------------ --------------- ----- ------------ --------------- 20900 21 1.340347 1 Xe pz 18 -1.195404 1 Xe pz 20901 15 -0.477788 1 Xe pz 12 -0.203204 1 Xe pz 20902 20903 Vector 31 Occ=0.000000D+00 E= 3.355978D-01 20904 MO Center= 6.8D-16, -1.6D-14, -1.0D-14, r^2= 5.1D+00 20905 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20906 ----- ------------ --------------- ----- ------------ --------------- 20907 19 1.337118 1 Xe px 16 -1.192525 1 Xe px 20908 13 -0.476637 1 Xe px 10 -0.202715 1 Xe px 20909 20910 Vector 32 Occ=0.000000D+00 E= 4.356046D-01 20911 MO Center= 6.0D-15, 1.1D-14, 2.3D-14, r^2= 1.9D+00 20912 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20913 ----- ------------ --------------- ----- ------------ --------------- 20914 39 -0.826658 1 Xe dzz 34 0.791938 1 Xe dxx 20915 35 0.726920 1 Xe dxy 36 0.307642 1 Xe dxz 20916 33 -0.281849 1 Xe dzz 28 0.270011 1 Xe dxx 20917 29 0.247843 1 Xe dxy 38 -0.240384 1 Xe dyz 20918 20919 Vector 33 Occ=0.000000D+00 E= 4.356046D-01 20920 MO Center= -8.8D-15, 4.7D-15, 3.9D-15, r^2= 1.9D+00 20921 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20922 ----- ------------ --------------- ----- ------------ --------------- 20923 35 1.357778 1 Xe dxy 36 0.704917 1 Xe dxz 20924 38 -0.518369 1 Xe dyz 29 0.462934 1 Xe dxy 20925 34 -0.447004 1 Xe dxx 39 0.378177 1 Xe dzz 20926 30 0.240341 1 Xe dxz 32 -0.176738 1 Xe dyz 20927 23 -0.163973 1 Xe dxy 28 -0.152406 1 Xe dxx 20928 20929 Vector 34 Occ=0.000000D+00 E= 4.356046D-01 20930 MO Center= 5.5D-16, 5.4D-16, 4.1D-16, r^2= 1.9D+00 20931 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20932 ----- ------------ --------------- ----- ------------ --------------- 20933 36 1.124183 1 Xe dxz 38 -1.055000 1 Xe dyz 20934 35 -0.930899 1 Xe dxy 30 0.383290 1 Xe dxz 20935 32 -0.359702 1 Xe dyz 29 -0.317390 1 Xe dxy 20936 20937 Vector 35 Occ=0.000000D+00 E= 4.356046D-01 20938 MO Center= -1.6D-15, -1.9D-15, 5.1D-17, r^2= 1.9D+00 20939 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20940 ----- ------------ --------------- ----- ------------ --------------- 20941 38 1.364232 1 Xe dyz 36 1.197041 1 Xe dxz 20942 32 0.465135 1 Xe dyz 30 0.408131 1 Xe dxz 20943 26 -0.164753 1 Xe dyz 20944 20945 Vector 36 Occ=0.000000D+00 E= 4.356046D-01 20946 MO Center= 2.0D-16, -4.0D-16, 1.3D-16, r^2= 1.9D+00 20947 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20948 ----- ------------ --------------- ----- ------------ --------------- 20949 37 1.037022 1 Xe dyy 39 -0.522809 1 Xe dzz 20950 34 -0.514214 1 Xe dxx 31 0.353572 1 Xe dyy 20951 35 -0.241380 1 Xe dxy 33 -0.178252 1 Xe dzz 20952 28 -0.175321 1 Xe dxx 20953 20954 Vector 37 Occ=0.000000D+00 E= 1.350675D+00 20955 MO Center= 1.5D-16, 3.5D-16, 9.6D-17, r^2= 2.8D+00 20956 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20957 ----- ------------ --------------- ----- ------------ --------------- 20958 6 5.890815 1 Xe s 34 -2.798972 1 Xe dxx 20959 37 -2.798972 1 Xe dyy 39 -2.798972 1 Xe dzz 20960 28 1.710424 1 Xe dxx 31 1.710424 1 Xe dyy 20961 33 1.710424 1 Xe dzz 4 1.626060 1 Xe s 20962 5 -1.522309 1 Xe s 20963 20964 20965 Task times cpu: 2.5s wall: 2.5s 20966 20967 20968 NWChem Input Module 20969 ------------------- 20970 20971 20972 20973 NWChem DFT Module 20974 ----------------- 20975 20976 20977 20978 20979 Summary of "ao basis" -> "ao basis" (cartesian) 20980 ------------------------------------------------------------------------------ 20981 Tag Description Shells Functions and Types 20982 ---------------- ------------------------------ ------ --------------------- 20983 Xe user specified 14 39 6s5p3d 20984 20985 20986 Caching 1-el integrals 20987 20988 General Information 20989 ------------------- 20990 SCF calculation type: DFT 20991 Wavefunction type: closed shell. 20992 No. of atoms : 1 20993 No. of electrons : 54 20994 Alpha electrons : 27 20995 Beta electrons : 27 20996 Charge : 0 20997 Spin multiplicity: 1 20998 Use of symmetry is: off; symmetry adaption is: off 20999 Maximum number of iterations: 30 21000 AO basis - number of functions: 39 21001 number of shells: 14 21002 Convergence on energy requested: 1.00D-06 21003 Convergence on density requested: 1.00D-05 21004 Convergence on gradient requested: 5.00D-04 21005 21006 XC Information 21007 -------------- 21008 Slater Exchange Functional 1.000 local 21009 VWN V Correlation Functional 1.000 local 21010 21011 Grid Information 21012 ---------------- 21013 Grid used for XC integration: medium 21014 Radial quadrature: Mura-Knowles 21015 Angular quadrature: Lebedev. 21016 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 21017 --- ---------- --------- --------- --------- 21018 Xe 1.40 123 6.0 590 21019 Grid pruning is: on 21020 Number of quadrature shells: 123 21021 Spatial weights used: Erf1 21022 21023 Convergence Information 21024 ----------------------- 21025 Convergence aids based upon iterative change in 21026 total energy or number of iterations. 21027 Levelshifting, if invoked, occurs when the 21028 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 21029 DIIS, if invoked, will attempt to extrapolate 21030 using up to (NFOCK): 10 stored Fock matrices. 21031 21032 Damping( 0%) Levelshifting(0.5) DIIS 21033 --------------- ------------------- --------------- 21034 dE on: start ASAP start 21035 dE off: 2 iters 30 iters 30 iters 21036 21037 21038 Screening Tolerance Information 21039 ------------------------------- 21040 Density screening/tol_rho: 1.00D-10 21041 AO Gaussian exp screening on grid/accAOfunc: 14 21042 CD Gaussian exp screening on grid/accCDfunc: 20 21043 XC Gaussian exp screening on grid/accXCfunc: 20 21044 Schwarz screening/accCoul: 1.00D-08 21045 21046 ================================== 21047 === Current Density Functional === 21048 ================================== 21049 21050 1.00000000 Hartree-Fock Exchange 21051 1.00000000 M08-HX Correlation (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) 21052 21053 Superposition of Atomic Density Guess 21054 ------------------------------------- 21055 21056 Sum of atomic energies: -7231.25406038 21057 21058 Non-variational initial energy 21059 ------------------------------ 21060 21061 Total energy = -7231.254059 21062 1-e energy = -9930.471514 21063 2-e energy = 2699.217456 21064 HOMO = -0.458186 21065 LUMO = 0.296206 21066 21067 Time after variat. SCF: 128.2 21068 Time prior to 1st pass: 128.2 21069 21070 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 21071 Record size in doubles = 12289 No. of grid_pts per rec = 3070 21072 Max. records in memory = 8 Max. recs in file = 253312716 21073 21074 21075 Memory utilization after 1st SCF pass: 21076 Heap Space remaining (MW): 13.00 13002926 21077 Stack Space remaining (MW): 13.11 13106904 21078 21079 convergence iter energy DeltaE RMS-Dens Diis-err time 21080 ---------------- ----- ----------------- --------- --------- --------- ------ 21081 d= 0,ls=0.0,diis 1 -7233.1467932530 -7.23D+03 1.35D-02 7.17D-02 128.6 21082 d= 0,ls=0.0,diis 2 -7233.1511902671 -4.40D-03 2.24D-03 1.30D-03 129.0 21083 d= 0,ls=0.0,diis 3 -7233.1512968521 -1.07D-04 2.56D-04 1.86D-05 129.4 21084 d= 0,ls=0.0,diis 4 -7233.1512990862 -2.23D-06 2.50D-05 3.46D-07 129.7 21085 d= 0,ls=0.0,diis 5 -7233.1512991244 -3.81D-08 4.76D-06 2.62D-09 130.1 21086 21087 21088 Total DFT energy = -7233.151299124387 21089 One electron energy = -9932.439621054746 21090 Coulomb energy = 2880.112486738109 21091 Exchange-Corr. energy = -180.824164807751 21092 Nuclear repulsion energy = 0.000000000000 21093 21094 Numeric. integr. density = 54.000000030097 21095 21096 Total iterative time = 1.9s 21097 21098 21099 21100 DFT Final Molecular Orbital Analysis 21101 ------------------------------------ 21102 21103 Vector 17 Occ=2.000000D+00 E=-6.068282D+00 21104 MO Center= 8.6D-18, -3.2D-16, -1.4D-16, r^2= 1.9D-01 21105 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21106 ----- ------------ --------------- ----- ------------ --------------- 21107 14 1.015622 1 Xe py 15 0.625158 1 Xe pz 21108 11 0.621051 1 Xe py 12 0.382283 1 Xe pz 21109 8 -0.181746 1 Xe py 21110 21111 Vector 18 Occ=2.000000D+00 E=-6.068282D+00 21112 MO Center= -9.1D-17, -5.2D-17, 4.3D-16, r^2= 1.9D-01 21113 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21114 ----- ------------ --------------- ----- ------------ --------------- 21115 13 1.185669 1 Xe px 10 0.725034 1 Xe px 21116 7 -0.212176 1 Xe px 21117 21118 Vector 19 Occ=2.000000D+00 E=-2.816465D+00 21119 MO Center= -5.8D-18, -1.8D-17, 1.2D-16, r^2= 2.5D-01 21120 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21121 ----- ------------ --------------- ----- ------------ --------------- 21122 33 1.062955 1 Xe dzz 28 -0.627172 1 Xe dxx 21123 31 -0.435784 1 Xe dyy 27 -0.422487 1 Xe dzz 21124 22 0.249278 1 Xe dxx 29 -0.233999 1 Xe dxy 21125 25 0.173208 1 Xe dyy 21126 21127 Vector 20 Occ=2.000000D+00 E=-2.816465D+00 21128 MO Center= -2.9D-16, -2.2D-17, -3.5D-17, r^2= 2.5D-01 21129 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21130 ----- ------------ --------------- ----- ------------ --------------- 21131 31 0.971882 1 Xe dyy 28 -0.873671 1 Xe dxx 21132 25 -0.386288 1 Xe dyy 22 0.347253 1 Xe dxx 21133 29 0.192789 1 Xe dxy 21134 21135 Vector 21 Occ=2.000000D+00 E=-2.816465D+00 21136 MO Center= -1.4D-17, 7.6D-17, 2.4D-17, r^2= 2.5D-01 21137 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21138 ----- ------------ --------------- ----- ------------ --------------- 21139 29 1.773801 1 Xe dxy 23 -0.705022 1 Xe dxy 21140 30 0.388750 1 Xe dxz 32 0.349202 1 Xe dyz 21141 24 -0.154514 1 Xe dxz 21142 21143 Vector 22 Occ=2.000000D+00 E=-2.816465D+00 21144 MO Center= -8.3D-17, 9.5D-17, -3.7D-16, r^2= 2.5D-01 21145 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21146 ----- ------------ --------------- ----- ------------ --------------- 21147 30 1.761924 1 Xe dxz 24 -0.700302 1 Xe dxz 21148 29 -0.440138 1 Xe dxy 32 0.401856 1 Xe dyz 21149 23 0.174939 1 Xe dxy 26 -0.159723 1 Xe dyz 21150 21151 Vector 23 Occ=2.000000D+00 E=-2.816465D+00 21152 MO Center= -7.7D-17, 3.4D-16, 1.8D-16, r^2= 2.5D-01 21153 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21154 ----- ------------ --------------- ----- ------------ --------------- 21155 32 1.785611 1 Xe dyz 26 -0.709716 1 Xe dyz 21156 30 -0.475221 1 Xe dxz 29 -0.247940 1 Xe dxy 21157 24 0.188883 1 Xe dxz 21158 21159 Vector 24 Occ=2.000000D+00 E=-9.767347D-01 21160 MO Center= -2.4D-16, -1.2D-15, 2.0D-17, r^2= 1.2D+00 21161 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21162 ----- ------------ --------------- ----- ------------ --------------- 21163 5 0.699757 1 Xe s 4 0.459489 1 Xe s 21164 6 -0.364397 1 Xe s 3 -0.268259 1 Xe s 21165 21166 Vector 25 Occ=2.000000D+00 E=-4.956697D-01 21167 MO Center= 3.9D-17, 1.3D-15, 3.1D-16, r^2= 1.7D+00 21168 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21169 ----- ------------ --------------- ----- ------------ --------------- 21170 17 0.953766 1 Xe py 14 0.559822 1 Xe py 21171 11 0.250442 1 Xe py 20 0.220241 1 Xe py 21172 21173 Vector 26 Occ=2.000000D+00 E=-4.956697D-01 21174 MO Center= 6.5D-16, 3.0D-16, -3.0D-15, r^2= 1.7D+00 21175 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21176 ----- ------------ --------------- ----- ------------ --------------- 21177 18 0.752764 1 Xe pz 16 -0.588419 1 Xe px 21178 15 0.441842 1 Xe pz 13 -0.345378 1 Xe px 21179 12 0.197662 1 Xe pz 21 0.173826 1 Xe pz 21180 10 -0.154508 1 Xe px 21181 21182 Vector 27 Occ=2.000000D+00 E=-4.956697D-01 21183 MO Center= -4.6D-16, 8.8D-16, 1.3D-15, r^2= 1.7D+00 21184 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21185 ----- ------------ --------------- ----- ------------ --------------- 21186 16 0.750629 1 Xe px 18 0.590439 1 Xe pz 21187 13 0.440589 1 Xe px 15 0.346564 1 Xe pz 21188 10 0.197101 1 Xe px 19 0.173333 1 Xe px 21189 12 0.155039 1 Xe pz 21190 21191 Vector 28 Occ=0.000000D+00 E= 2.872449D-01 21192 MO Center= 1.1D-14, 4.1D-14, 6.8D-14, r^2= 4.4D+00 21193 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21194 ----- ------------ --------------- ----- ------------ --------------- 21195 6 5.339171 1 Xe s 5 1.667387 1 Xe s 21196 34 -1.417005 1 Xe dxx 37 -1.417005 1 Xe dyy 21197 39 -1.417005 1 Xe dzz 4 0.781831 1 Xe s 21198 28 0.743101 1 Xe dxx 31 0.743101 1 Xe dyy 21199 33 0.743101 1 Xe dzz 3 -0.381261 1 Xe s 21200 21201 Vector 29 Occ=0.000000D+00 E= 3.114202D-01 21202 MO Center= 2.6D-15, 2.3D-15, -3.3D-15, r^2= 5.0D+00 21203 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21204 ----- ------------ --------------- ----- ------------ --------------- 21205 20 1.047930 1 Xe py 17 -0.941108 1 Xe py 21206 21 -0.722871 1 Xe pz 18 0.649184 1 Xe pz 21207 19 0.424423 1 Xe px 16 -0.381159 1 Xe px 21208 14 -0.374977 1 Xe py 15 0.258662 1 Xe pz 21209 11 -0.158960 1 Xe py 13 -0.151870 1 Xe px 21210 21211 Vector 30 Occ=0.000000D+00 E= 3.114202D-01 21212 MO Center= -2.0D-14, -3.9D-14, -6.6D-14, r^2= 5.0D+00 21213 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21214 ----- ------------ --------------- ----- ------------ --------------- 21215 21 1.129697 1 Xe pz 18 -1.014540 1 Xe pz 21216 20 0.649153 1 Xe py 17 -0.582982 1 Xe py 21217 15 -0.404236 1 Xe pz 19 0.321277 1 Xe px 21218 16 -0.288528 1 Xe px 14 -0.232284 1 Xe py 21219 12 -0.171363 1 Xe pz 21220 21221 Vector 31 Occ=0.000000D+00 E= 3.114202D-01 21222 MO Center= 8.9D-15, -4.4D-15, 5.0D-17, r^2= 5.0D+00 21223 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21224 ----- ------------ --------------- ----- ------------ --------------- 21225 19 1.231860 1 Xe px 16 -1.106290 1 Xe px 21226 20 -0.530356 1 Xe py 17 0.476293 1 Xe py 21227 13 -0.440792 1 Xe px 14 0.189775 1 Xe py 21228 10 -0.186860 1 Xe px 21229 21230 Vector 32 Occ=0.000000D+00 E= 4.233419D-01 21231 MO Center= -6.9D-16, 7.0D-16, 2.8D-16, r^2= 1.9D+00 21232 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21233 ----- ------------ --------------- ----- ------------ --------------- 21234 36 1.336834 1 Xe dxz 38 -1.198853 1 Xe dyz 21235 30 0.450861 1 Xe dxz 32 -0.404326 1 Xe dyz 21236 35 0.220355 1 Xe dxy 24 -0.159306 1 Xe dxz 21237 21238 Vector 33 Occ=0.000000D+00 E= 4.233419D-01 21239 MO Center= -4.3D-15, 1.2D-15, 6.8D-16, r^2= 1.9D+00 21240 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21241 ----- ------------ --------------- ----- ------------ --------------- 21242 39 0.986073 1 Xe dzz 34 -0.791690 1 Xe dxx 21243 33 0.332564 1 Xe dzz 28 -0.267006 1 Xe dxx 21244 37 -0.194383 1 Xe dyy 21245 21246 Vector 34 Occ=0.000000D+00 E= 4.233419D-01 21247 MO Center= -1.3D-16, 1.0D-15, -7.7D-17, r^2= 1.9D+00 21248 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21249 ----- ------------ --------------- ----- ------------ --------------- 21250 35 1.731077 1 Xe dxy 29 0.583824 1 Xe dxy 21251 37 -0.254828 1 Xe dyy 34 0.228406 1 Xe dxx 21252 38 0.227644 1 Xe dyz 23 -0.206287 1 Xe dxy 21253 21254 Vector 35 Occ=0.000000D+00 E= 4.233419D-01 21255 MO Center= 3.6D-15, -6.1D-16, 1.1D-15, r^2= 1.9D+00 21256 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21257 ----- ------------ --------------- ----- ------------ --------------- 21258 37 0.995226 1 Xe dyy 34 -0.642634 1 Xe dxx 21259 35 0.488630 1 Xe dxy 39 -0.352592 1 Xe dzz 21260 31 0.335651 1 Xe dyy 28 -0.216735 1 Xe dxx 21261 29 0.164796 1 Xe dxy 21262 21263 Vector 36 Occ=0.000000D+00 E= 4.233419D-01 21264 MO Center= -2.1D-15, -2.0D-15, 1.1D-15, r^2= 1.9D+00 21265 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21266 ----- ------------ --------------- ----- ------------ --------------- 21267 38 1.343827 1 Xe dyz 36 1.217420 1 Xe dxz 21268 32 0.453220 1 Xe dyz 30 0.410588 1 Xe dxz 21269 26 -0.160140 1 Xe dyz 21270 21271 Vector 37 Occ=0.000000D+00 E= 1.350771D+00 21272 MO Center= -1.3D-16, -4.0D-16, -3.2D-16, r^2= 2.6D+00 21273 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21274 ----- ------------ --------------- ----- ------------ --------------- 21275 6 5.584391 1 Xe s 34 -2.728108 1 Xe dxx 21276 37 -2.728108 1 Xe dyy 39 -2.728108 1 Xe dzz 21277 28 1.728359 1 Xe dxx 31 1.728359 1 Xe dyy 21278 33 1.728359 1 Xe dzz 5 -1.696694 1 Xe s 21279 4 1.684529 1 Xe s 21280 21281 21282 Task times cpu: 2.3s wall: 2.4s 21283 21284 21285 NWChem Input Module 21286 ------------------- 21287 21288 21289 21290 NWChem DFT Module 21291 ----------------- 21292 21293 21294 21295 21296 Summary of "ao basis" -> "ao basis" (cartesian) 21297 ------------------------------------------------------------------------------ 21298 Tag Description Shells Functions and Types 21299 ---------------- ------------------------------ ------ --------------------- 21300 Xe user specified 14 39 6s5p3d 21301 21302 21303 Caching 1-el integrals 21304 21305 General Information 21306 ------------------- 21307 SCF calculation type: DFT 21308 Wavefunction type: closed shell. 21309 No. of atoms : 1 21310 No. of electrons : 54 21311 Alpha electrons : 27 21312 Beta electrons : 27 21313 Charge : 0 21314 Spin multiplicity: 1 21315 Use of symmetry is: off; symmetry adaption is: off 21316 Maximum number of iterations: 30 21317 AO basis - number of functions: 39 21318 number of shells: 14 21319 Convergence on energy requested: 1.00D-06 21320 Convergence on density requested: 1.00D-05 21321 Convergence on gradient requested: 5.00D-04 21322 21323 XC Information 21324 -------------- 21325 Slater Exchange Functional 1.000 local 21326 VWN V Correlation Functional 1.000 local 21327 21328 Grid Information 21329 ---------------- 21330 Grid used for XC integration: medium 21331 Radial quadrature: Mura-Knowles 21332 Angular quadrature: Lebedev. 21333 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 21334 --- ---------- --------- --------- --------- 21335 Xe 1.40 123 6.0 590 21336 Grid pruning is: on 21337 Number of quadrature shells: 123 21338 Spatial weights used: Erf1 21339 21340 Convergence Information 21341 ----------------------- 21342 Convergence aids based upon iterative change in 21343 total energy or number of iterations. 21344 Levelshifting, if invoked, occurs when the 21345 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 21346 DIIS, if invoked, will attempt to extrapolate 21347 using up to (NFOCK): 10 stored Fock matrices. 21348 21349 Damping( 0%) Levelshifting(0.5) DIIS 21350 --------------- ------------------- --------------- 21351 dE on: start ASAP start 21352 dE off: 2 iters 30 iters 30 iters 21353 21354 21355 Screening Tolerance Information 21356 ------------------------------- 21357 Density screening/tol_rho: 1.00D-10 21358 AO Gaussian exp screening on grid/accAOfunc: 14 21359 CD Gaussian exp screening on grid/accCDfunc: 20 21360 XC Gaussian exp screening on grid/accXCfunc: 20 21361 Schwarz screening/accCoul: 1.00D-08 21362 21363 ================================== 21364 === Current Density Functional === 21365 ================================== 21366 21367 1.00000000 Hartree-Fock Exchange 21368 1.00000000 M08-SO Correlation (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) 21369 21370 Superposition of Atomic Density Guess 21371 ------------------------------------- 21372 21373 Sum of atomic energies: -7231.25406038 21374 21375 Non-variational initial energy 21376 ------------------------------ 21377 21378 Total energy = -7231.254059 21379 1-e energy = -9930.471514 21380 2-e energy = 2699.217456 21381 HOMO = -0.458186 21382 LUMO = 0.296206 21383 21384 Time after variat. SCF: 130.5 21385 Time prior to 1st pass: 130.5 21386 21387 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 21388 Record size in doubles = 12289 No. of grid_pts per rec = 3070 21389 Max. records in memory = 8 Max. recs in file = 253312716 21390 21391 21392 Memory utilization after 1st SCF pass: 21393 Heap Space remaining (MW): 13.00 13002926 21394 Stack Space remaining (MW): 13.11 13106904 21395 21396 convergence iter energy DeltaE RMS-Dens Diis-err time 21397 ---------------- ----- ----------------- --------- --------- --------- ------ 21398 d= 0,ls=0.0,diis 1 -7233.5514614962 -7.23D+03 1.29D-02 8.19D-02 130.9 21399 d= 0,ls=0.0,diis 2 -7233.5558754964 -4.41D-03 2.30D-03 1.43D-03 131.3 21400 d= 0,ls=0.0,diis 3 -7233.5560114728 -1.36D-04 3.28D-04 2.11D-05 131.7 21401 d= 0,ls=0.0,diis 4 -7233.5560146775 -3.20D-06 3.16D-05 5.37D-07 132.1 21402 d= 0,ls=0.0,diis 5 -7233.5560147369 -5.94D-08 4.74D-06 2.34D-09 132.5 21403 21404 21405 Total DFT energy = -7233.556014736942 21406 One electron energy = -9932.407414373396 21407 Coulomb energy = 2880.078825327225 21408 Exchange-Corr. energy = -181.227425690771 21409 Nuclear repulsion energy = 0.000000000000 21410 21411 Numeric. integr. density = 54.000000029705 21412 21413 Total iterative time = 1.9s 21414 21415 21416 21417 DFT Final Molecular Orbital Analysis 21418 ------------------------------------ 21419 21420 Vector 17 Occ=2.000000D+00 E=-6.082299D+00 21421 MO Center= 2.0D-16, 2.3D-16, 1.5D-16, r^2= 1.9D-01 21422 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21423 ----- ------------ --------------- ----- ------------ --------------- 21424 14 1.190797 1 Xe py 11 0.728244 1 Xe py 21425 8 -0.213119 1 Xe py 21426 21427 Vector 18 Occ=2.000000D+00 E=-6.082299D+00 21428 MO Center= 6.9D-16, -6.0D-16, 4.7D-16, r^2= 1.9D-01 21429 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21430 ----- ------------ --------------- ----- ------------ --------------- 21431 15 1.178821 1 Xe pz 12 0.720920 1 Xe pz 21432 9 -0.210976 1 Xe pz 13 -0.179558 1 Xe px 21433 21434 Vector 19 Occ=2.000000D+00 E=-2.824792D+00 21435 MO Center= -3.7D-17, -3.8D-16, -8.9D-16, r^2= 2.5D-01 21436 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21437 ----- ------------ --------------- ----- ------------ --------------- 21438 33 1.039115 1 Xe dzz 31 -0.740488 1 Xe dyy 21439 27 -0.413046 1 Xe dzz 28 -0.298627 1 Xe dxx 21440 25 0.294342 1 Xe dyy 29 -0.216026 1 Xe dxy 21441 21442 Vector 20 Occ=2.000000D+00 E=-2.824792D+00 21443 MO Center= -8.0D-17, -2.3D-17, -1.0D-16, r^2= 2.5D-01 21444 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21445 ----- ------------ --------------- ----- ------------ --------------- 21446 28 1.016787 1 Xe dxx 31 -0.781264 1 Xe dyy 21447 22 -0.404171 1 Xe dxx 25 0.310551 1 Xe dyy 21448 29 0.300089 1 Xe dxy 33 -0.235523 1 Xe dzz 21449 21450 Vector 21 Occ=2.000000D+00 E=-2.824792D+00 21451 MO Center= 4.0D-17, -3.5D-16, 5.1D-17, r^2= 2.5D-01 21452 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21453 ----- ------------ --------------- ----- ------------ --------------- 21454 29 1.828754 1 Xe dxy 23 -0.726926 1 Xe dxy 21455 28 -0.202256 1 Xe dxx 33 0.158240 1 Xe dzz 21456 21457 Vector 22 Occ=2.000000D+00 E=-2.824792D+00 21458 MO Center= 1.6D-16, 2.5D-16, 2.2D-16, r^2= 2.5D-01 21459 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21460 ----- ------------ --------------- ----- ------------ --------------- 21461 32 1.586549 1 Xe dyz 30 0.986547 1 Xe dxz 21462 26 -0.630650 1 Xe dyz 24 -0.392150 1 Xe dxz 21463 21464 Vector 23 Occ=2.000000D+00 E=-2.824792D+00 21465 MO Center= 8.9D-17, -5.6D-17, -4.5D-17, r^2= 2.5D-01 21466 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21467 ----- ------------ --------------- ----- ------------ --------------- 21468 30 1.582315 1 Xe dxz 32 -0.981971 1 Xe dyz 21469 24 -0.628966 1 Xe dxz 26 0.390331 1 Xe dyz 21470 21471 Vector 24 Occ=2.000000D+00 E=-9.869288D-01 21472 MO Center= -1.5D-15, 8.3D-16, 3.9D-16, r^2= 1.2D+00 21473 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21474 ----- ------------ --------------- ----- ------------ --------------- 21475 5 0.696801 1 Xe s 4 0.457211 1 Xe s 21476 6 -0.372960 1 Xe s 3 -0.267554 1 Xe s 21477 21478 Vector 25 Occ=2.000000D+00 E=-5.022393D-01 21479 MO Center= 5.9D-16, -5.4D-15, 5.0D-15, r^2= 1.7D+00 21480 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21481 ----- ------------ --------------- ----- ------------ --------------- 21482 16 0.743667 1 Xe px 17 -0.580406 1 Xe py 21483 13 0.436598 1 Xe px 14 -0.340750 1 Xe py 21484 10 0.195351 1 Xe px 19 0.170371 1 Xe px 21485 18 0.166913 1 Xe pz 11 -0.152465 1 Xe py 21486 21487 Vector 26 Occ=2.000000D+00 E=-5.022393D-01 21488 MO Center= 4.4D-16, 1.5D-15, -4.0D-16, r^2= 1.7D+00 21489 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21490 ----- ------------ --------------- ----- ------------ --------------- 21491 18 0.701093 1 Xe pz 16 -0.492159 1 Xe px 21492 17 -0.428977 1 Xe py 15 0.411603 1 Xe pz 21493 13 -0.288941 1 Xe px 14 -0.251847 1 Xe py 21494 12 0.184168 1 Xe pz 21 0.160618 1 Xe pz 21495 21496 Vector 27 Occ=2.000000D+00 E=-5.022393D-01 21497 MO Center= -2.6D-15, 2.1D-15, 7.1D-15, r^2= 1.7D+00 21498 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21499 ----- ------------ --------------- ----- ------------ --------------- 21500 17 0.629984 1 Xe py 18 0.631175 1 Xe pz 21501 14 0.369856 1 Xe py 15 0.370555 1 Xe pz 21502 16 0.350016 1 Xe px 13 0.205490 1 Xe px 21503 11 0.165488 1 Xe py 12 0.165801 1 Xe pz 21504 21505 Vector 28 Occ=0.000000D+00 E= 2.907827D-01 21506 MO Center= 1.9D-13, -3.3D-14, 7.3D-14, r^2= 4.4D+00 21507 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21508 ----- ------------ --------------- ----- ------------ --------------- 21509 6 5.322940 1 Xe s 5 1.673607 1 Xe s 21510 34 -1.409486 1 Xe dxx 37 -1.409486 1 Xe dyy 21511 39 -1.409486 1 Xe dzz 4 0.777472 1 Xe s 21512 28 0.737883 1 Xe dxx 31 0.737883 1 Xe dyy 21513 33 0.737883 1 Xe dzz 3 -0.381972 1 Xe s 21514 21515 Vector 29 Occ=0.000000D+00 E= 3.218506D-01 21516 MO Center= -1.2D-13, -4.7D-14, -1.3D-13, r^2= 5.0D+00 21517 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21518 ----- ------------ --------------- ----- ------------ --------------- 21519 19 0.948693 1 Xe px 21 0.906927 1 Xe pz 21520 16 -0.851110 1 Xe px 18 -0.813640 1 Xe pz 21521 13 -0.339046 1 Xe px 15 -0.324119 1 Xe pz 21522 20 0.280955 1 Xe py 17 -0.252056 1 Xe py 21523 21524 Vector 30 Occ=0.000000D+00 E= 3.218506D-01 21525 MO Center= -4.3D-14, -1.1D-14, 4.0D-14, r^2= 5.0D+00 21526 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21527 ----- ------------ --------------- ----- ------------ --------------- 21528 21 0.988288 1 Xe pz 18 -0.886633 1 Xe pz 21529 19 -0.886832 1 Xe px 16 0.795612 1 Xe px 21530 15 -0.353197 1 Xe pz 13 0.316938 1 Xe px 21531 20 -0.195667 1 Xe py 17 0.175541 1 Xe py 21532 21533 Vector 31 Occ=0.000000D+00 E= 3.218506D-01 21534 MO Center= -2.0D-14, 7.6D-14, -4.2D-16, r^2= 5.0D+00 21535 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21536 ----- ------------ --------------- ----- ------------ --------------- 21537 20 1.297786 1 Xe py 17 -1.164295 1 Xe py 21538 14 -0.463806 1 Xe py 19 -0.339088 1 Xe px 21539 16 0.304209 1 Xe px 11 -0.196614 1 Xe py 21540 21541 Vector 32 Occ=0.000000D+00 E= 4.277338D-01 21542 MO Center= 9.1D-16, 8.8D-16, 1.2D-15, r^2= 1.9D+00 21543 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21544 ----- ------------ --------------- ----- ------------ --------------- 21545 34 1.007403 1 Xe dxx 37 -0.510212 1 Xe dyy 21546 39 -0.497191 1 Xe dzz 38 0.390959 1 Xe dyz 21547 28 0.340269 1 Xe dxx 36 0.326652 1 Xe dxz 21548 31 -0.172333 1 Xe dyy 33 -0.167935 1 Xe dzz 21549 21550 Vector 33 Occ=0.000000D+00 E= 4.277338D-01 21551 MO Center= 3.9D-15, 2.2D-15, 8.8D-15, r^2= 1.9D+00 21552 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21553 ----- ------------ --------------- ----- ------------ --------------- 21554 36 1.344266 1 Xe dxz 38 0.746378 1 Xe dyz 21555 39 0.536635 1 Xe dzz 30 0.454050 1 Xe dxz 21556 37 -0.289875 1 Xe dyy 35 -0.273141 1 Xe dxy 21557 32 0.252103 1 Xe dyz 34 -0.246760 1 Xe dxx 21558 33 0.181258 1 Xe dzz 24 -0.160463 1 Xe dxz 21559 21560 Vector 34 Occ=0.000000D+00 E= 4.277338D-01 21561 MO Center= -1.4D-16, -1.2D-15, 4.7D-15, r^2= 1.9D+00 21562 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21563 ----- ------------ --------------- ----- ------------ --------------- 21564 38 0.873247 1 Xe dyz 37 0.796121 1 Xe dyy 21565 39 -0.646792 1 Xe dzz 35 0.469526 1 Xe dxy 21566 36 0.415476 1 Xe dxz 32 0.294955 1 Xe dyz 21567 31 0.268904 1 Xe dyy 33 -0.218466 1 Xe dzz 21568 29 0.158591 1 Xe dxy 21569 21570 Vector 35 Occ=0.000000D+00 E= 4.277338D-01 21571 MO Center= 2.2D-15, 3.0D-15, 2.7D-15, r^2= 1.9D+00 21572 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21573 ----- ------------ --------------- ----- ------------ --------------- 21574 35 1.657038 1 Xe dxy 29 0.559695 1 Xe dxy 21575 38 -0.509331 1 Xe dyz 36 0.422638 1 Xe dxz 21576 23 -0.197798 1 Xe dxy 37 -0.185611 1 Xe dyy 21577 32 -0.172036 1 Xe dyz 39 0.158679 1 Xe dzz 21578 21579 Vector 36 Occ=0.000000D+00 E= 4.277338D-01 21580 MO Center= -8.9D-15, 1.2D-14, -1.1D-14, r^2= 1.9D+00 21581 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21582 ----- ------------ --------------- ----- ------------ --------------- 21583 38 1.254042 1 Xe dyz 36 -1.019574 1 Xe dxz 21584 35 0.513291 1 Xe dxy 32 0.423575 1 Xe dyz 21585 39 0.350449 1 Xe dzz 30 -0.344380 1 Xe dxz 21586 37 -0.298171 1 Xe dyy 29 0.173374 1 Xe dxy 21587 21588 Vector 37 Occ=0.000000D+00 E= 1.382966D+00 21589 MO Center= 1.9D-15, -2.3D-16, 7.3D-16, r^2= 2.6D+00 21590 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21591 ----- ------------ --------------- ----- ------------ --------------- 21592 6 5.588527 1 Xe s 34 -2.724963 1 Xe dxx 21593 37 -2.724963 1 Xe dyy 39 -2.724963 1 Xe dzz 21594 28 1.705827 1 Xe dxx 31 1.705827 1 Xe dyy 21595 33 1.705827 1 Xe dzz 5 -1.674415 1 Xe s 21596 4 1.641519 1 Xe s 21597 21598 21599 Task times cpu: 2.3s wall: 2.4s 21600 21601 21602 NWChem Input Module 21603 ------------------- 21604 21605 21606 21607 NWChem DFT Module 21608 ----------------- 21609 21610 21611 21612 21613 Summary of "ao basis" -> "ao basis" (cartesian) 21614 ------------------------------------------------------------------------------ 21615 Tag Description Shells Functions and Types 21616 ---------------- ------------------------------ ------ --------------------- 21617 Xe user specified 14 39 6s5p3d 21618 21619 21620 Caching 1-el integrals 21621 21622 General Information 21623 ------------------- 21624 SCF calculation type: DFT 21625 Wavefunction type: closed shell. 21626 No. of atoms : 1 21627 No. of electrons : 54 21628 Alpha electrons : 27 21629 Beta electrons : 27 21630 Charge : 0 21631 Spin multiplicity: 1 21632 Use of symmetry is: off; symmetry adaption is: off 21633 Maximum number of iterations: 30 21634 AO basis - number of functions: 39 21635 number of shells: 14 21636 Convergence on energy requested: 1.00D-06 21637 Convergence on density requested: 1.00D-05 21638 Convergence on gradient requested: 5.00D-04 21639 21640 XC Information 21641 -------------- 21642 Slater Exchange Functional 1.000 local 21643 VWN V Correlation Functional 1.000 local 21644 21645 Grid Information 21646 ---------------- 21647 Grid used for XC integration: medium 21648 Radial quadrature: Mura-Knowles 21649 Angular quadrature: Lebedev. 21650 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 21651 --- ---------- --------- --------- --------- 21652 Xe 1.40 123 6.0 590 21653 Grid pruning is: on 21654 Number of quadrature shells: 123 21655 Spatial weights used: Erf1 21656 21657 Convergence Information 21658 ----------------------- 21659 Convergence aids based upon iterative change in 21660 total energy or number of iterations. 21661 Levelshifting, if invoked, occurs when the 21662 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 21663 DIIS, if invoked, will attempt to extrapolate 21664 using up to (NFOCK): 10 stored Fock matrices. 21665 21666 Damping( 0%) Levelshifting(0.5) DIIS 21667 --------------- ------------------- --------------- 21668 dE on: start ASAP start 21669 dE off: 2 iters 30 iters 30 iters 21670 21671 21672 Screening Tolerance Information 21673 ------------------------------- 21674 Density screening/tol_rho: 1.00D-10 21675 AO Gaussian exp screening on grid/accAOfunc: 14 21676 CD Gaussian exp screening on grid/accCDfunc: 20 21677 XC Gaussian exp screening on grid/accXCfunc: 20 21678 Schwarz screening/accCoul: 1.00D-08 21679 21680 ================================== 21681 === Current Density Functional === 21682 ================================== 21683 21684 1.00000000 Hartree-Fock Exchange 21685 1.00000000 M11 Correlation (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) 21686 21687 Superposition of Atomic Density Guess 21688 ------------------------------------- 21689 21690 Sum of atomic energies: -7231.25406038 21691 21692 Non-variational initial energy 21693 ------------------------------ 21694 21695 Total energy = -7231.254059 21696 1-e energy = -9930.471514 21697 2-e energy = 2699.217456 21698 HOMO = -0.458186 21699 LUMO = 0.296206 21700 21701 Time after variat. SCF: 132.9 21702 Time prior to 1st pass: 132.9 21703 21704 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 21705 Record size in doubles = 12289 No. of grid_pts per rec = 3070 21706 Max. records in memory = 8 Max. recs in file = 253312716 21707 21708 21709 Memory utilization after 1st SCF pass: 21710 Heap Space remaining (MW): 13.00 13002926 21711 Stack Space remaining (MW): 13.11 13106904 21712 21713 convergence iter energy DeltaE RMS-Dens Diis-err time 21714 ---------------- ----- ----------------- --------- --------- --------- ------ 21715 d= 0,ls=0.0,diis 1 -7234.5574798523 -7.23D+03 1.31D-02 2.35D-02 133.3 21716 d= 0,ls=0.0,diis 2 -7234.5610922691 -3.61D-03 1.85D-03 1.15D-03 133.7 21717 d= 0,ls=0.0,diis 3 -7234.5611864309 -9.42D-05 4.47D-04 1.86D-05 134.1 21718 d= 0,ls=0.0,diis 4 -7234.5611891918 -2.76D-06 4.02D-05 1.87D-07 134.4 21719 d= 0,ls=0.0,diis 5 -7234.5611892132 -2.13D-08 2.28D-06 5.26D-10 134.8 21720 21721 21722 Total DFT energy = -7234.561189213191 21723 One electron energy = -9933.061746928195 21724 Coulomb energy = 2880.736029447080 21725 Exchange-Corr. energy = -182.235471732076 21726 Nuclear repulsion energy = 0.000000000000 21727 21728 Numeric. integr. density = 54.000000027703 21729 21730 Total iterative time = 1.9s 21731 21732 21733 21734 DFT Final Molecular Orbital Analysis 21735 ------------------------------------ 21736 21737 Vector 17 Occ=2.000000D+00 E=-6.059062D+00 21738 MO Center= -1.2D-16, -2.1D-16, -5.8D-17, r^2= 1.9D-01 21739 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21740 ----- ------------ --------------- ----- ------------ --------------- 21741 13 1.041076 1 Xe px 10 0.638294 1 Xe px 21742 15 0.526591 1 Xe pz 12 0.322858 1 Xe pz 21743 14 0.229672 1 Xe py 7 -0.186967 1 Xe px 21744 21745 Vector 18 Occ=2.000000D+00 E=-6.059062D+00 21746 MO Center= -9.7D-17, -6.9D-16, 6.8D-16, r^2= 1.9D-01 21747 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21748 ----- ------------ --------------- ----- ------------ --------------- 21749 14 1.059899 1 Xe py 11 0.649834 1 Xe py 21750 15 -0.537631 1 Xe pz 12 -0.329627 1 Xe pz 21751 8 -0.190347 1 Xe py 21752 21753 Vector 19 Occ=2.000000D+00 E=-2.821784D+00 21754 MO Center= 3.4D-17, 9.4D-17, -9.2D-18, r^2= 2.5D-01 21755 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21756 ----- ------------ --------------- ----- ------------ --------------- 21757 33 1.054716 1 Xe dzz 31 -0.710105 1 Xe dyy 21758 27 -0.419953 1 Xe dzz 28 -0.344611 1 Xe dxx 21759 25 0.282740 1 Xe dyy 21760 21761 Vector 20 Occ=2.000000D+00 E=-2.821784D+00 21762 MO Center= -1.5D-16, 3.9D-16, 4.9D-17, r^2= 2.5D-01 21763 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21764 ----- ------------ --------------- ----- ------------ --------------- 21765 28 0.980980 1 Xe dxx 31 -0.788873 1 Xe dyy 21766 30 0.421144 1 Xe dxz 22 -0.390594 1 Xe dxx 21767 25 0.314103 1 Xe dyy 32 -0.231439 1 Xe dyz 21768 33 -0.192106 1 Xe dzz 24 -0.167686 1 Xe dxz 21769 21770 Vector 21 Occ=2.000000D+00 E=-2.821784D+00 21771 MO Center= 1.3D-17, -7.7D-17, 3.3D-19, r^2= 2.5D-01 21772 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21773 ----- ------------ --------------- ----- ------------ --------------- 21774 29 1.773592 1 Xe dxy 23 -0.706186 1 Xe dxy 21775 32 0.574320 1 Xe dyz 26 -0.228675 1 Xe dyz 21776 21777 Vector 22 Occ=2.000000D+00 E=-2.821784D+00 21778 MO Center= -1.2D-17, 1.4D-16, -4.3D-17, r^2= 2.5D-01 21779 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21780 ----- ------------ --------------- ----- ------------ --------------- 21781 32 1.723739 1 Xe dyz 26 -0.686336 1 Xe dyz 21782 29 -0.538062 1 Xe dxy 30 -0.337753 1 Xe dxz 21783 23 0.214239 1 Xe dxy 28 0.179617 1 Xe dxx 21784 21785 Vector 23 Occ=2.000000D+00 E=-2.821784D+00 21786 MO Center= 7.3D-16, 4.1D-16, 5.4D-16, r^2= 2.5D-01 21787 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21788 ----- ------------ --------------- ----- ------------ --------------- 21789 30 1.782161 1 Xe dxz 24 -0.709598 1 Xe dxz 21790 32 0.357107 1 Xe dyz 28 -0.216712 1 Xe dxx 21791 29 -0.195529 1 Xe dxy 21792 21793 Vector 24 Occ=2.000000D+00 E=-9.989471D-01 21794 MO Center= 2.7D-15, -4.8D-16, 1.8D-16, r^2= 1.2D+00 21795 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21796 ----- ------------ --------------- ----- ------------ --------------- 21797 5 0.674650 1 Xe s 4 0.592682 1 Xe s 21798 6 -0.419848 1 Xe s 3 -0.280197 1 Xe s 21799 21800 Vector 25 Occ=2.000000D+00 E=-5.002220D-01 21801 MO Center= 6.1D-15, 4.7D-15, -1.4D-15, r^2= 1.7D+00 21802 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21803 ----- ------------ --------------- ----- ------------ --------------- 21804 16 0.726744 1 Xe px 17 0.447627 1 Xe py 21805 18 -0.449595 1 Xe pz 13 0.429462 1 Xe px 21806 14 0.264521 1 Xe py 15 -0.265684 1 Xe pz 21807 10 0.193004 1 Xe px 19 0.159709 1 Xe px 21808 21809 Vector 26 Occ=2.000000D+00 E=-5.002220D-01 21810 MO Center= 5.1D-16, -1.9D-15, 2.1D-15, r^2= 1.7D+00 21811 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21812 ----- ------------ --------------- ----- ------------ --------------- 21813 16 0.624590 1 Xe px 18 0.626457 1 Xe pz 21814 17 -0.384840 1 Xe py 13 0.369095 1 Xe px 21815 15 0.370199 1 Xe pz 14 -0.227417 1 Xe py 21816 10 0.165875 1 Xe px 12 0.166370 1 Xe pz 21817 21818 Vector 27 Occ=2.000000D+00 E=-5.002220D-01 21819 MO Center= -1.2D-15, -8.0D-16, 7.5D-16, r^2= 1.7D+00 21820 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21821 ----- ------------ --------------- ----- ------------ --------------- 21822 17 0.763015 1 Xe py 18 0.579723 1 Xe pz 21823 14 0.450896 1 Xe py 15 0.342581 1 Xe pz 21824 11 0.202636 1 Xe py 20 0.167680 1 Xe py 21825 12 0.153959 1 Xe pz 21826 21827 Vector 28 Occ=0.000000D+00 E= 3.005777D-01 21828 MO Center= 4.6D-14, -1.4D-14, -2.0D-14, r^2= 4.3D+00 21829 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21830 ----- ------------ --------------- ----- ------------ --------------- 21831 6 5.134021 1 Xe s 5 1.693504 1 Xe s 21832 34 -1.320747 1 Xe dxx 37 -1.320747 1 Xe dyy 21833 39 -1.320747 1 Xe dzz 4 0.809369 1 Xe s 21834 28 0.725483 1 Xe dxx 31 0.725483 1 Xe dyy 21835 33 0.725483 1 Xe dzz 3 -0.388798 1 Xe s 21836 21837 Vector 29 Occ=0.000000D+00 E= 3.291571D-01 21838 MO Center= -8.1D-15, 1.4D-14, -2.8D-15, r^2= 5.1D+00 21839 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21840 ----- ------------ --------------- ----- ------------ --------------- 21841 20 1.311587 1 Xe py 17 -1.170430 1 Xe py 21842 14 -0.468502 1 Xe py 21 -0.283106 1 Xe pz 21843 18 0.252637 1 Xe pz 11 -0.199422 1 Xe py 21844 21845 Vector 30 Occ=0.000000D+00 E= 3.291571D-01 21846 MO Center= -1.3D-14, 7.8D-15, 3.4D-14, r^2= 5.1D+00 21847 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21848 ----- ------------ --------------- ----- ------------ --------------- 21849 21 1.279580 1 Xe pz 18 -1.141868 1 Xe pz 21850 15 -0.457069 1 Xe pz 19 -0.315561 1 Xe px 21851 16 0.281599 1 Xe px 20 0.260407 1 Xe py 21852 17 -0.232381 1 Xe py 12 -0.194556 1 Xe pz 21853 21854 Vector 31 Occ=0.000000D+00 E= 3.291571D-01 21855 MO Center= -4.4D-14, -1.3D-14, -6.2D-15, r^2= 5.1D+00 21856 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21857 ----- ------------ --------------- ----- ------------ --------------- 21858 19 1.304159 1 Xe px 16 -1.163801 1 Xe px 21859 13 -0.465849 1 Xe px 21 0.295367 1 Xe pz 21860 18 -0.263579 1 Xe pz 10 -0.198293 1 Xe px 21861 21862 Vector 32 Occ=0.000000D+00 E= 4.447549D-01 21863 MO Center= 5.6D-16, 5.6D-15, -6.4D-16, r^2= 1.9D+00 21864 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21865 ----- ------------ --------------- ----- ------------ --------------- 21866 35 1.738230 1 Xe dxy 29 0.594228 1 Xe dxy 21867 38 0.481664 1 Xe dyz 36 -0.218515 1 Xe dxz 21868 23 -0.210617 1 Xe dxy 32 0.164661 1 Xe dyz 21869 21870 Vector 33 Occ=0.000000D+00 E= 4.447549D-01 21871 MO Center= 1.1D-15, -9.0D-16, -2.6D-15, r^2= 1.9D+00 21872 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21873 ----- ------------ --------------- ----- ------------ --------------- 21874 39 0.858620 1 Xe dzz 38 0.805059 1 Xe dyz 21875 34 -0.732640 1 Xe dxx 33 0.293526 1 Xe dzz 21876 32 0.275216 1 Xe dyz 35 -0.275432 1 Xe dxy 21877 28 -0.250459 1 Xe dxx 21878 21879 Vector 34 Occ=0.000000D+00 E= 4.447549D-01 21880 MO Center= 8.0D-16, -2.4D-15, -7.1D-16, r^2= 1.9D+00 21881 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21882 ----- ------------ --------------- ----- ------------ --------------- 21883 38 1.444655 1 Xe dyz 39 -0.561518 1 Xe dzz 21884 32 0.493867 1 Xe dyz 37 0.420988 1 Xe dyy 21885 35 -0.395071 1 Xe dxy 33 -0.191959 1 Xe dzz 21886 36 -0.191210 1 Xe dxz 26 -0.175045 1 Xe dyz 21887 21888 Vector 35 Occ=0.000000D+00 E= 4.447549D-01 21889 MO Center= 4.0D-15, 2.5D-15, -2.6D-15, r^2= 1.9D+00 21890 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21891 ----- ------------ --------------- ----- ------------ --------------- 21892 37 0.925712 1 Xe dyy 34 -0.707524 1 Xe dxx 21893 36 0.502189 1 Xe dxz 38 -0.452258 1 Xe dyz 21894 31 0.316462 1 Xe dyy 28 -0.241873 1 Xe dxx 21895 39 -0.218189 1 Xe dzz 35 0.192936 1 Xe dxy 21896 30 0.171678 1 Xe dxz 32 -0.154608 1 Xe dyz 21897 21898 Vector 36 Occ=0.000000D+00 E= 4.447549D-01 21899 MO Center= 3.0D-15, -1.5D-15, -2.8D-16, r^2= 1.9D+00 21900 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21901 ----- ------------ --------------- ----- ------------ --------------- 21902 36 1.722556 1 Xe dxz 30 0.588870 1 Xe dxz 21903 38 0.364071 1 Xe dyz 37 -0.226333 1 Xe dyy 21904 24 -0.208718 1 Xe dxz 34 0.209581 1 Xe dxx 21905 21906 Vector 37 Occ=0.000000D+00 E= 1.335014D+00 21907 MO Center= -4.6D-17, 1.1D-16, 3.2D-16, r^2= 2.7D+00 21908 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21909 ----- ------------ --------------- ----- ------------ --------------- 21910 6 5.764098 1 Xe s 34 -2.768423 1 Xe dxx 21911 37 -2.768423 1 Xe dyy 39 -2.768423 1 Xe dzz 21912 28 1.702466 1 Xe dxx 31 1.702466 1 Xe dyy 21913 33 1.702466 1 Xe dzz 4 1.623002 1 Xe s 21914 5 -1.575527 1 Xe s 21915 21916 21917 Task times cpu: 2.3s wall: 2.4s 21918 21919 21920 NWChem Input Module 21921 ------------------- 21922 21923 21924 21925 NWChem DFT Module 21926 ----------------- 21927 21928 21929 21930 21931 Summary of "ao basis" -> "ao basis" (cartesian) 21932 ------------------------------------------------------------------------------ 21933 Tag Description Shells Functions and Types 21934 ---------------- ------------------------------ ------ --------------------- 21935 Xe user specified 14 39 6s5p3d 21936 21937 21938 Caching 1-el integrals 21939 21940 General Information 21941 ------------------- 21942 SCF calculation type: DFT 21943 Wavefunction type: closed shell. 21944 No. of atoms : 1 21945 No. of electrons : 54 21946 Alpha electrons : 27 21947 Beta electrons : 27 21948 Charge : 0 21949 Spin multiplicity: 1 21950 Use of symmetry is: off; symmetry adaption is: off 21951 Maximum number of iterations: 30 21952 AO basis - number of functions: 39 21953 number of shells: 14 21954 Convergence on energy requested: 1.00D-06 21955 Convergence on density requested: 1.00D-05 21956 Convergence on gradient requested: 5.00D-04 21957 21958 XC Information 21959 -------------- 21960 Slater Exchange Functional 1.000 local 21961 VWN V Correlation Functional 1.000 local 21962 21963 Grid Information 21964 ---------------- 21965 Grid used for XC integration: medium 21966 Radial quadrature: Mura-Knowles 21967 Angular quadrature: Lebedev. 21968 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 21969 --- ---------- --------- --------- --------- 21970 Xe 1.40 123 6.0 590 21971 Grid pruning is: on 21972 Number of quadrature shells: 123 21973 Spatial weights used: Erf1 21974 21975 Convergence Information 21976 ----------------------- 21977 Convergence aids based upon iterative change in 21978 total energy or number of iterations. 21979 Levelshifting, if invoked, occurs when the 21980 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 21981 DIIS, if invoked, will attempt to extrapolate 21982 using up to (NFOCK): 10 stored Fock matrices. 21983 21984 Damping( 0%) Levelshifting(0.5) DIIS 21985 --------------- ------------------- --------------- 21986 dE on: start ASAP start 21987 dE off: 2 iters 30 iters 30 iters 21988 21989 21990 Screening Tolerance Information 21991 ------------------------------- 21992 Density screening/tol_rho: 1.00D-10 21993 AO Gaussian exp screening on grid/accAOfunc: 14 21994 CD Gaussian exp screening on grid/accCDfunc: 20 21995 XC Gaussian exp screening on grid/accXCfunc: 20 21996 Schwarz screening/accCoul: 1.00D-08 21997 21998 ================================== 21999 === Current Density Functional === 22000 ================================== 22001 22002 1.00000000 Hartree-Fock Exchange 22003 1.00000000 M11-L Correlation (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) 22004 22005 Superposition of Atomic Density Guess 22006 ------------------------------------- 22007 22008 Sum of atomic energies: -7231.25406038 22009 22010 Non-variational initial energy 22011 ------------------------------ 22012 22013 Total energy = -7231.254059 22014 1-e energy = -9930.471514 22015 2-e energy = 2699.217456 22016 HOMO = -0.458186 22017 LUMO = 0.296206 22018 22019 Time after variat. SCF: 135.2 22020 Time prior to 1st pass: 135.2 22021 22022 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 22023 Record size in doubles = 12289 No. of grid_pts per rec = 3070 22024 Max. records in memory = 8 Max. recs in file = 253312716 22025 22026 22027 Memory utilization after 1st SCF pass: 22028 Heap Space remaining (MW): 13.00 13002926 22029 Stack Space remaining (MW): 13.11 13106904 22030 22031 convergence iter energy DeltaE RMS-Dens Diis-err time 22032 ---------------- ----- ----------------- --------- --------- --------- ------ 22033 d= 0,ls=0.0,diis 1 -7232.4511055991 -7.23D+03 1.78D-02 1.31D-01 135.6 22034 d= 0,ls=0.0,diis 2 -7232.4607408923 -9.64D-03 3.83D-03 3.15D-03 136.0 22035 d= 0,ls=0.0,diis 3 -7232.4611314714 -3.91D-04 5.06D-04 3.60D-05 136.4 22036 d= 0,ls=0.0,diis 4 -7232.4611380600 -6.59D-06 4.03D-05 5.72D-07 136.8 22037 d= 0,ls=0.0,diis 5 -7232.4611381053 -4.53D-08 1.98D-06 1.40D-09 137.2 22038 22039 22040 Total DFT energy = -7232.461138105334 22041 One electron energy = -9933.137845851665 22042 Coulomb energy = 2880.831274876303 22043 Exchange-Corr. energy = -180.154567129973 22044 Nuclear repulsion energy = 0.000000000000 22045 22046 Numeric. integr. density = 54.000000024448 22047 22048 Total iterative time = 1.9s 22049 22050 22051 22052 DFT Final Molecular Orbital Analysis 22053 ------------------------------------ 22054 22055 Vector 17 Occ=2.000000D+00 E=-6.095328D+00 22056 MO Center= -3.0D-16, 1.3D-16, -3.3D-16, r^2= 1.9D-01 22057 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22058 ----- ------------ --------------- ----- ------------ --------------- 22059 14 1.034433 1 Xe py 11 0.632925 1 Xe py 22060 13 -0.419505 1 Xe px 15 -0.418295 1 Xe pz 22061 10 -0.256677 1 Xe px 12 -0.255936 1 Xe pz 22062 8 -0.185291 1 Xe py 22063 22064 Vector 18 Occ=2.000000D+00 E=-6.095328D+00 22065 MO Center= 1.7D-16, -6.0D-16, 1.1D-15, r^2= 1.9D-01 22066 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22067 ----- ------------ --------------- ----- ------------ --------------- 22068 15 1.109180 1 Xe pz 12 0.678659 1 Xe pz 22069 14 0.334797 1 Xe py 13 -0.280424 1 Xe px 22070 11 0.204848 1 Xe py 9 -0.198680 1 Xe pz 22071 10 -0.171579 1 Xe px 22072 22073 Vector 19 Occ=2.000000D+00 E=-2.822155D+00 22074 MO Center= 2.2D-16, 6.8D-17, -7.1D-16, r^2= 2.5D-01 22075 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22076 ----- ------------ --------------- ----- ------------ --------------- 22077 28 0.962272 1 Xe dxx 33 -0.892107 1 Xe dzz 22078 22 -0.382831 1 Xe dxx 27 0.354916 1 Xe dzz 22079 32 0.175012 1 Xe dyz 22080 22081 Vector 20 Occ=2.000000D+00 E=-2.822155D+00 22082 MO Center= 1.1D-16, 3.9D-16, 2.9D-16, r^2= 2.5D-01 22083 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22084 ----- ------------ --------------- ----- ------------ --------------- 22085 31 1.074845 1 Xe dyy 33 -0.599572 1 Xe dzz 22086 28 -0.475272 1 Xe dxx 25 -0.427616 1 Xe dyy 22087 27 0.238534 1 Xe dzz 22 0.189082 1 Xe dxx 22088 22089 Vector 21 Occ=2.000000D+00 E=-2.822155D+00 22090 MO Center= 9.3D-17, -4.2D-17, 2.0D-16, r^2= 2.5D-01 22091 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22092 ----- ------------ --------------- ----- ------------ --------------- 22093 30 1.705381 1 Xe dxz 24 -0.678469 1 Xe dxz 22094 29 -0.615123 1 Xe dxy 32 0.446417 1 Xe dyz 22095 23 0.244721 1 Xe dxy 26 -0.177602 1 Xe dyz 22096 22097 Vector 22 Occ=2.000000D+00 E=-2.822155D+00 22098 MO Center= -5.1D-17, 3.3D-16, 7.6D-17, r^2= 2.5D-01 22099 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22100 ----- ------------ --------------- ----- ------------ --------------- 22101 32 1.804677 1 Xe dyz 26 -0.717973 1 Xe dyz 22102 30 -0.423186 1 Xe dxz 24 0.168360 1 Xe dxz 22103 22104 Vector 23 Occ=2.000000D+00 E=-2.822155D+00 22105 MO Center= 1.8D-16, 2.9D-16, 9.7D-17, r^2= 2.5D-01 22106 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22107 ----- ------------ --------------- ----- ------------ --------------- 22108 29 1.756678 1 Xe dxy 23 -0.698877 1 Xe dxy 22109 30 0.629832 1 Xe dxz 24 -0.250572 1 Xe dxz 22110 22111 Vector 24 Occ=2.000000D+00 E=-1.004199D+00 22112 MO Center= -2.8D-15, -1.5D-14, 2.6D-15, r^2= 1.2D+00 22113 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22114 ----- ------------ --------------- ----- ------------ --------------- 22115 5 0.692204 1 Xe s 4 0.461146 1 Xe s 22116 6 -0.309093 1 Xe s 3 -0.267792 1 Xe s 22117 22118 Vector 25 Occ=2.000000D+00 E=-5.141158D-01 22119 MO Center= 9.9D-15, 4.2D-15, -8.7D-15, r^2= 1.7D+00 22120 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22121 ----- ------------ --------------- ----- ------------ --------------- 22122 17 0.679050 1 Xe py 16 0.633497 1 Xe px 22123 14 0.397068 1 Xe py 13 0.370432 1 Xe px 22124 18 -0.300700 1 Xe pz 11 0.177695 1 Xe py 22125 15 -0.175832 1 Xe pz 10 0.165775 1 Xe px 22126 22127 Vector 26 Occ=2.000000D+00 E=-5.141158D-01 22128 MO Center= -7.5D-15, 5.3D-17, -4.7D-15, r^2= 1.7D+00 22129 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22130 ----- ------------ --------------- ----- ------------ --------------- 22131 16 0.742108 1 Xe px 17 -0.593921 1 Xe py 22132 13 0.433941 1 Xe px 14 -0.347290 1 Xe py 22133 18 0.222220 1 Xe pz 10 0.194197 1 Xe px 22134 11 -0.155419 1 Xe py 19 0.151381 1 Xe px 22135 22136 Vector 27 Occ=2.000000D+00 E=-5.141158D-01 22137 MO Center= -1.3D-15, 8.3D-15, 6.8D-15, r^2= 1.7D+00 22138 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22139 ----- ------------ --------------- ----- ------------ --------------- 22140 18 0.901691 1 Xe pz 15 0.527255 1 Xe pz 22141 17 0.372824 1 Xe py 12 0.235956 1 Xe pz 22142 14 0.218005 1 Xe py 21 0.183934 1 Xe pz 22143 22144 Vector 28 Occ=0.000000D+00 E= 3.249852D-01 22145 MO Center= -5.6D-14, -5.9D-13, 1.4D-13, r^2= 4.4D+00 22146 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22147 ----- ------------ --------------- ----- ------------ --------------- 22148 6 5.337609 1 Xe s 5 1.663799 1 Xe s 22149 34 -1.416392 1 Xe dxx 37 -1.416392 1 Xe dyy 22150 39 -1.416392 1 Xe dzz 4 0.790781 1 Xe s 22151 28 0.747458 1 Xe dxx 31 0.747458 1 Xe dyy 22152 33 0.747458 1 Xe dzz 3 -0.381546 1 Xe s 22153 22154 Vector 29 Occ=0.000000D+00 E= 3.476899D-01 22155 MO Center= 2.1D-13, 5.3D-13, -1.5D-13, r^2= 5.1D+00 22156 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22157 ----- ------------ --------------- ----- ------------ --------------- 22158 20 1.213871 1 Xe py 17 -1.073236 1 Xe py 22159 19 0.468962 1 Xe px 14 -0.425544 1 Xe py 22160 16 -0.414630 1 Xe px 21 -0.341447 1 Xe pz 22161 18 0.301887 1 Xe pz 11 -0.180320 1 Xe py 22162 13 -0.164403 1 Xe px 22163 22164 Vector 30 Occ=0.000000D+00 E= 3.476899D-01 22165 MO Center= 3.8D-15, 1.5D-15, 3.7D-15, r^2= 5.1D+00 22166 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22167 ----- ------------ --------------- ----- ------------ --------------- 22168 21 1.300234 1 Xe pz 18 -1.149593 1 Xe pz 22169 15 -0.455820 1 Xe pz 20 0.298523 1 Xe py 22170 17 -0.263937 1 Xe py 12 -0.193149 1 Xe pz 22171 19 0.173984 1 Xe px 16 -0.153827 1 Xe px 22172 22173 Vector 31 Occ=0.000000D+00 E= 3.476899D-01 22174 MO Center= -1.5D-13, 6.1D-14, 4.4D-15, r^2= 5.1D+00 22175 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22176 ----- ------------ --------------- ----- ------------ --------------- 22177 19 1.248919 1 Xe px 16 -1.104223 1 Xe px 22178 20 -0.497388 1 Xe py 13 -0.437831 1 Xe px 22179 17 0.439762 1 Xe py 10 -0.185526 1 Xe px 22180 14 0.174368 1 Xe py 22181 22182 Vector 32 Occ=0.000000D+00 E= 4.258831D-01 22183 MO Center= 5.9D-17, -8.8D-15, 2.3D-15, r^2= 1.9D+00 22184 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22185 ----- ------------ --------------- ----- ------------ --------------- 22186 38 1.761245 1 Xe dyz 32 0.598809 1 Xe dyz 22187 35 0.357380 1 Xe dxy 26 -0.211906 1 Xe dyz 22188 37 0.156482 1 Xe dyy 22189 22190 Vector 33 Occ=0.000000D+00 E= 4.258831D-01 22191 MO Center= -6.2D-16, 5.8D-15, 2.1D-15, r^2= 1.9D+00 22192 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22193 ----- ------------ --------------- ----- ------------ --------------- 22194 39 0.952501 1 Xe dzz 37 -0.843807 1 Xe dyy 22195 33 0.323843 1 Xe dzz 31 -0.286888 1 Xe dyy 22196 38 0.196727 1 Xe dyz 22197 22198 Vector 34 Occ=0.000000D+00 E= 4.258831D-01 22199 MO Center= -2.2D-16, 1.8D-15, 1.0D-15, r^2= 1.9D+00 22200 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22201 ----- ------------ --------------- ----- ------------ --------------- 22202 34 1.039240 1 Xe dxx 37 -0.603566 1 Xe dyy 22203 39 -0.435674 1 Xe dzz 28 0.353333 1 Xe dxx 22204 31 -0.205208 1 Xe dyy 38 0.178440 1 Xe dyz 22205 22206 Vector 35 Occ=0.000000D+00 E= 4.258831D-01 22207 MO Center= 2.2D-16, -2.8D-16, 2.6D-15, r^2= 1.9D+00 22208 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22209 ----- ------------ --------------- ----- ------------ --------------- 22210 36 1.806976 1 Xe dxz 30 0.614357 1 Xe dxz 22211 24 -0.217408 1 Xe dxz 35 -0.187118 1 Xe dxy 22212 22213 Vector 36 Occ=0.000000D+00 E= 4.258831D-01 22214 MO Center= -2.4D-15, 2.9D-15, 7.5D-16, r^2= 1.9D+00 22215 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22216 ----- ------------ --------------- ----- ------------ --------------- 22217 35 1.771257 1 Xe dxy 29 0.602213 1 Xe dxy 22218 38 -0.362395 1 Xe dyz 23 -0.213110 1 Xe dxy 22219 36 0.187700 1 Xe dxz 22220 22221 Vector 37 Occ=0.000000D+00 E= 1.389120D+00 22222 MO Center= -6.8D-17, -1.6D-17, -5.7D-16, r^2= 2.6D+00 22223 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22224 ----- ------------ --------------- ----- ------------ --------------- 22225 6 5.592368 1 Xe s 34 -2.728985 1 Xe dxx 22226 37 -2.728985 1 Xe dyy 39 -2.728985 1 Xe dzz 22227 28 1.730761 1 Xe dxx 31 1.730761 1 Xe dyy 22228 33 1.730761 1 Xe dzz 5 -1.702962 1 Xe s 22229 4 1.682616 1 Xe s 22230 22231 22232 Task times cpu: 2.3s wall: 2.4s 22233 22234 22235 NWChem Input Module 22236 ------------------- 22237 22238 22239 22240 NWChem DFT Module 22241 ----------------- 22242 22243 22244 22245 22246 Summary of "ao basis" -> "ao basis" (cartesian) 22247 ------------------------------------------------------------------------------ 22248 Tag Description Shells Functions and Types 22249 ---------------- ------------------------------ ------ --------------------- 22250 Xe user specified 14 39 6s5p3d 22251 22252 22253 Caching 1-el integrals 22254 22255 General Information 22256 ------------------- 22257 SCF calculation type: DFT 22258 Wavefunction type: closed shell. 22259 No. of atoms : 1 22260 No. of electrons : 54 22261 Alpha electrons : 27 22262 Beta electrons : 27 22263 Charge : 0 22264 Spin multiplicity: 1 22265 Use of symmetry is: off; symmetry adaption is: off 22266 Maximum number of iterations: 30 22267 AO basis - number of functions: 39 22268 number of shells: 14 22269 Convergence on energy requested: 1.00D-06 22270 Convergence on density requested: 1.00D-05 22271 Convergence on gradient requested: 5.00D-04 22272 22273 XC Information 22274 -------------- 22275 Slater Exchange Functional 1.000 local 22276 VWN V Correlation Functional 1.000 local 22277 22278 Grid Information 22279 ---------------- 22280 Grid used for XC integration: medium 22281 Radial quadrature: Mura-Knowles 22282 Angular quadrature: Lebedev. 22283 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 22284 --- ---------- --------- --------- --------- 22285 Xe 1.40 123 6.0 590 22286 Grid pruning is: on 22287 Number of quadrature shells: 123 22288 Spatial weights used: Erf1 22289 22290 Convergence Information 22291 ----------------------- 22292 Convergence aids based upon iterative change in 22293 total energy or number of iterations. 22294 Levelshifting, if invoked, occurs when the 22295 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 22296 DIIS, if invoked, will attempt to extrapolate 22297 using up to (NFOCK): 10 stored Fock matrices. 22298 22299 Damping( 0%) Levelshifting(0.5) DIIS 22300 --------------- ------------------- --------------- 22301 dE on: start ASAP start 22302 dE off: 2 iters 30 iters 30 iters 22303 22304 22305 Screening Tolerance Information 22306 ------------------------------- 22307 Density screening/tol_rho: 1.00D-10 22308 AO Gaussian exp screening on grid/accAOfunc: 14 22309 CD Gaussian exp screening on grid/accCDfunc: 20 22310 XC Gaussian exp screening on grid/accXCfunc: 20 22311 Schwarz screening/accCoul: 1.00D-08 22312 22313 ================================== 22314 === Current Density Functional === 22315 ================================== 22316 22317 1.00000000 Hartree-Fock Exchange 22318 1.00000000 B95 Correlation (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.4708298) 22319 22320 Superposition of Atomic Density Guess 22321 ------------------------------------- 22322 22323 Sum of atomic energies: -7231.25406038 22324 22325 Non-variational initial energy 22326 ------------------------------ 22327 22328 Total energy = -7231.254059 22329 1-e energy = -9930.471514 22330 2-e energy = 2699.217456 22331 HOMO = -0.458186 22332 LUMO = 0.296206 22333 22334 Time after variat. SCF: 137.6 22335 Time prior to 1st pass: 137.6 22336 22337 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 22338 Record size in doubles = 12289 No. of grid_pts per rec = 3070 22339 Max. records in memory = 8 Max. recs in file = 253312716 22340 22341 22342 Memory utilization after 1st SCF pass: 22343 Heap Space remaining (MW): 13.00 13002926 22344 Stack Space remaining (MW): 13.11 13106904 22345 22346 convergence iter energy DeltaE RMS-Dens Diis-err time 22347 ---------------- ----- ----------------- --------- --------- --------- ------ 22348 d= 0,ls=0.0,diis 1 -7234.8175615827 -7.23D+03 6.08D-03 9.88D-03 138.0 22349 d= 0,ls=0.0,diis 2 -7234.8189068976 -1.35D-03 9.72D-04 6.19D-04 138.4 22350 d= 0,ls=0.0,diis 3 -7234.8189481293 -4.12D-05 1.66D-04 4.39D-06 138.7 22351 d= 0,ls=0.0,diis 4 -7234.8189487247 -5.95D-07 1.37D-05 3.44D-08 139.1 22352 d= 0,ls=0.0,diis 5 -7234.8189487304 -5.68D-09 1.20D-06 2.49D-10 139.5 22353 22354 22355 Total DFT energy = -7234.818948730361 22356 One electron energy = -9932.609588805090 22357 Coulomb energy = 2880.277124128833 22358 Exchange-Corr. energy = -182.486484054105 22359 Nuclear repulsion energy = 0.000000000000 22360 22361 Numeric. integr. density = 54.000000031635 22362 22363 Total iterative time = 1.9s 22364 22365 22366 22367 DFT Final Molecular Orbital Analysis 22368 ------------------------------------ 22369 22370 Vector 17 Occ=2.000000D+00 E=-6.047610D+00 22371 MO Center= -5.0D-12, 6.1D-14, 7.5D-17, r^2= 1.9D-01 22372 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22373 ----- ------------ --------------- ----- ------------ --------------- 22374 14 1.191233 1 Xe py 11 0.729155 1 Xe py 22375 8 -0.213410 1 Xe py 22376 22377 Vector 18 Occ=2.000000D+00 E=-6.047610D+00 22378 MO Center= 5.9D-12, -6.5D-14, -2.7D-16, r^2= 1.9D-01 22379 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22380 ----- ------------ --------------- ----- ------------ --------------- 22381 13 1.191234 1 Xe px 10 0.729156 1 Xe px 22382 7 -0.213410 1 Xe px 22383 22384 Vector 19 Occ=2.000000D+00 E=-2.820514D+00 22385 MO Center= 3.2D-16, 1.4D-14, -1.8D-16, r^2= 2.5D-01 22386 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22387 ----- ------------ --------------- ----- ------------ --------------- 22388 33 -0.936852 1 Xe dzz 31 0.930560 1 Xe dyy 22389 27 0.372436 1 Xe dzz 25 -0.369935 1 Xe dyy 22390 22391 Vector 20 Occ=2.000000D+00 E=-2.820514D+00 22392 MO Center= 1.2D-16, 1.4D-14, 4.8D-17, r^2= 2.5D-01 22393 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22394 ----- ------------ --------------- ----- ------------ --------------- 22395 32 1.867443 1 Xe dyz 26 -0.742382 1 Xe dyz 22396 22397 Vector 21 Occ=2.000000D+00 E=-2.820514D+00 22398 MO Center= 4.6D-12, -4.0D-14, 4.6D-17, r^2= 2.5D-01 22399 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22400 ----- ------------ --------------- ----- ------------ --------------- 22401 30 1.868414 1 Xe dxz 24 -0.742768 1 Xe dxz 22402 22403 Vector 22 Occ=2.000000D+00 E=-2.820514D+00 22404 MO Center= 4.6D-12, -2.5D-14, -7.3D-17, r^2= 2.5D-01 22405 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22406 ----- ------------ --------------- ----- ------------ --------------- 22407 29 1.868206 1 Xe dxy 23 -0.742686 1 Xe dxy 22408 22409 Vector 23 Occ=2.000000D+00 E=-2.820514D+00 22410 MO Center= 6.1D-12, -4.8D-14, -1.5D-17, r^2= 2.5D-01 22411 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22412 ----- ------------ --------------- ----- ------------ --------------- 22413 28 1.078631 1 Xe dxx 31 -0.544648 1 Xe dyy 22414 33 -0.533983 1 Xe dzz 22 -0.428799 1 Xe dxx 22415 25 0.216519 1 Xe dyy 27 0.212279 1 Xe dzz 22416 22417 Vector 24 Occ=2.000000D+00 E=-9.767786D-01 22418 MO Center= -3.0D-11, 1.5D-13, 5.5D-16, r^2= 1.2D+00 22419 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22420 ----- ------------ --------------- ----- ------------ --------------- 22421 5 0.700039 1 Xe s 4 0.512351 1 Xe s 22422 6 -0.470538 1 Xe s 3 -0.274924 1 Xe s 22423 22424 Vector 25 Occ=2.000000D+00 E=-4.888463D-01 22425 MO Center= -5.7D-11, 5.1D-13, 6.0D-16, r^2= 1.7D+00 22426 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22427 ----- ------------ --------------- ----- ------------ --------------- 22428 16 0.951630 1 Xe px 13 0.561777 1 Xe px 22429 10 0.251909 1 Xe px 19 0.226511 1 Xe px 22430 22431 Vector 26 Occ=2.000000D+00 E=-4.888463D-01 22432 MO Center= -1.2D-11, -2.7D-13, 1.2D-15, r^2= 1.7D+00 22433 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22434 ----- ------------ --------------- ----- ------------ --------------- 22435 17 0.951630 1 Xe py 14 0.561777 1 Xe py 22436 11 0.251909 1 Xe py 20 0.226511 1 Xe py 22437 22438 Vector 27 Occ=2.000000D+00 E=-4.888463D-01 22439 MO Center= -1.2D-11, 6.6D-14, 1.9D-15, r^2= 1.7D+00 22440 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22441 ----- ------------ --------------- ----- ------------ --------------- 22442 18 0.951676 1 Xe pz 15 0.561804 1 Xe pz 22443 12 0.251921 1 Xe pz 21 0.226522 1 Xe pz 22444 22445 Vector 28 Occ=0.000000D+00 E= 2.783642D-01 22446 MO Center= 4.1D-10, -4.3D-11, -5.5D-14, r^2= 4.3D+00 22447 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22448 ----- ------------ --------------- ----- ------------ --------------- 22449 6 5.145029 1 Xe s 5 1.715687 1 Xe s 22450 34 -1.324016 1 Xe dxx 37 -1.324016 1 Xe dyy 22451 39 -1.324016 1 Xe dzz 4 0.749609 1 Xe s 22452 28 0.696258 1 Xe dxx 31 0.696258 1 Xe dyy 22453 33 0.696258 1 Xe dzz 3 -0.386428 1 Xe s 22454 22455 Vector 29 Occ=0.000000D+00 E= 3.190622D-01 22456 MO Center= -3.4D-10, 1.8D-11, 1.3D-14, r^2= 5.0D+00 22457 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22458 ----- ------------ --------------- ----- ------------ --------------- 22459 19 1.339099 1 Xe px 16 -1.207430 1 Xe px 22460 13 -0.483522 1 Xe px 10 -0.205488 1 Xe px 22461 22462 Vector 30 Occ=0.000000D+00 E= 3.190622D-01 22463 MO Center= -8.1D-12, 5.7D-14, 6.6D-14, r^2= 5.0D+00 22464 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22465 ----- ------------ --------------- ----- ------------ --------------- 22466 21 1.341022 1 Xe pz 18 -1.209165 1 Xe pz 22467 15 -0.484216 1 Xe pz 12 -0.205783 1 Xe pz 22468 22469 Vector 31 Occ=0.000000D+00 E= 3.190622D-01 22470 MO Center= -6.8D-12, 2.4D-11, 1.4D-14, r^2= 5.0D+00 22471 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22472 ----- ------------ --------------- ----- ------------ --------------- 22473 20 1.339099 1 Xe py 17 -1.207430 1 Xe py 22474 14 -0.483522 1 Xe py 11 -0.205488 1 Xe py 22475 22476 Vector 32 Occ=0.000000D+00 E= 4.433452D-01 22477 MO Center= 1.1D-15, 7.0D-14, -3.4D-14, r^2= 1.9D+00 22478 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22479 ----- ------------ --------------- ----- ------------ --------------- 22480 38 0.923658 1 Xe dyz 39 0.785304 1 Xe dzz 22481 37 -0.780277 1 Xe dyy 32 0.312446 1 Xe dyz 22482 33 0.265645 1 Xe dzz 31 -0.263944 1 Xe dyy 22483 22484 Vector 33 Occ=0.000000D+00 E= 4.433452D-01 22485 MO Center= 7.8D-16, 5.9D-14, -3.4D-15, r^2= 1.9D+00 22486 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22487 ----- ------------ --------------- ----- ------------ --------------- 22488 38 1.565605 1 Xe dyz 32 0.529597 1 Xe dyz 22489 39 -0.463314 1 Xe dzz 37 0.460327 1 Xe dyy 22490 26 -0.187256 1 Xe dyz 33 -0.156725 1 Xe dzz 22491 31 0.155715 1 Xe dyy 22492 22493 Vector 34 Occ=0.000000D+00 E= 4.433452D-01 22494 MO Center= 2.1D-11, -1.7D-13, -5.8D-15, r^2= 1.9D+00 22495 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22496 ----- ------------ --------------- ----- ------------ --------------- 22497 36 1.817762 1 Xe dxz 30 0.614895 1 Xe dxz 22498 24 -0.217416 1 Xe dxz 22499 22500 Vector 35 Occ=0.000000D+00 E= 4.433452D-01 22501 MO Center= 2.1D-11, -1.1D-13, 8.5D-17, r^2= 1.9D+00 22502 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22503 ----- ------------ --------------- ----- ------------ --------------- 22504 35 1.817552 1 Xe dxy 29 0.614824 1 Xe dxy 22505 23 -0.217391 1 Xe dxy 22506 22507 Vector 36 Occ=0.000000D+00 E= 4.433452D-01 22508 MO Center= 2.7D-11, -2.1D-13, 4.7D-16, r^2= 1.9D+00 22509 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22510 ----- ------------ --------------- ----- ------------ --------------- 22511 34 1.049387 1 Xe dxx 37 -0.529640 1 Xe dyy 22512 39 -0.519748 1 Xe dzz 28 0.354976 1 Xe dxx 22513 31 -0.179161 1 Xe dyy 33 -0.175815 1 Xe dzz 22514 22515 Vector 37 Occ=0.000000D+00 E= 1.360929D+00 22516 MO Center= -1.1D-11, 7.1D-13, 2.3D-16, r^2= 2.7D+00 22517 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22518 ----- ------------ --------------- ----- ------------ --------------- 22519 6 5.723789 1 Xe s 34 -2.753090 1 Xe dxx 22520 37 -2.753090 1 Xe dyy 39 -2.753090 1 Xe dzz 22521 28 1.668538 1 Xe dxx 31 1.668538 1 Xe dyy 22522 33 1.668538 1 Xe dzz 4 1.566565 1 Xe s 22523 5 -1.560376 1 Xe s 22524 22525 22526 Task times cpu: 2.3s wall: 2.3s 22527 22528 22529 NWChem Input Module 22530 ------------------- 22531 22532 22533 22534 NWChem DFT Module 22535 ----------------- 22536 22537 22538 22539 22540 Summary of "ao basis" -> "ao basis" (cartesian) 22541 ------------------------------------------------------------------------------ 22542 Tag Description Shells Functions and Types 22543 ---------------- ------------------------------ ------ --------------------- 22544 Xe user specified 14 39 6s5p3d 22545 22546 22547 Caching 1-el integrals 22548 22549 General Information 22550 ------------------- 22551 SCF calculation type: DFT 22552 Wavefunction type: closed shell. 22553 No. of atoms : 1 22554 No. of electrons : 54 22555 Alpha electrons : 27 22556 Beta electrons : 27 22557 Charge : 0 22558 Spin multiplicity: 1 22559 Use of symmetry is: off; symmetry adaption is: off 22560 Maximum number of iterations: 30 22561 AO basis - number of functions: 39 22562 number of shells: 14 22563 Convergence on energy requested: 1.00D-06 22564 Convergence on density requested: 1.00D-05 22565 Convergence on gradient requested: 5.00D-04 22566 22567 XC Information 22568 -------------- 22569 Slater Exchange Functional 1.000 local 22570 VWN V Correlation Functional 1.000 local 22571 22572 Grid Information 22573 ---------------- 22574 Grid used for XC integration: medium 22575 Radial quadrature: Mura-Knowles 22576 Angular quadrature: Lebedev. 22577 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 22578 --- ---------- --------- --------- --------- 22579 Xe 1.40 123 6.0 590 22580 Grid pruning is: on 22581 Number of quadrature shells: 123 22582 Spatial weights used: Erf1 22583 22584 Convergence Information 22585 ----------------------- 22586 Convergence aids based upon iterative change in 22587 total energy or number of iterations. 22588 Levelshifting, if invoked, occurs when the 22589 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 22590 DIIS, if invoked, will attempt to extrapolate 22591 using up to (NFOCK): 10 stored Fock matrices. 22592 22593 Damping( 0%) Levelshifting(0.5) DIIS 22594 --------------- ------------------- --------------- 22595 dE on: start ASAP start 22596 dE off: 2 iters 30 iters 30 iters 22597 22598 22599 Screening Tolerance Information 22600 ------------------------------- 22601 Density screening/tol_rho: 1.00D-10 22602 AO Gaussian exp screening on grid/accAOfunc: 14 22603 CD Gaussian exp screening on grid/accCDfunc: 20 22604 XC Gaussian exp screening on grid/accXCfunc: 20 22605 Schwarz screening/accCoul: 1.00D-08 22606 22607 ================================== 22608 === Current Density Functional === 22609 ================================== 22610 22611 1.00000000 Hartree-Fock Exchange 22612 1.00000000 PW6B95 Correlation (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) 22613 22614 Superposition of Atomic Density Guess 22615 ------------------------------------- 22616 22617 Sum of atomic energies: -7231.25406038 22618 22619 Non-variational initial energy 22620 ------------------------------ 22621 22622 Total energy = -7231.254059 22623 1-e energy = -9930.471514 22624 2-e energy = 2699.217456 22625 HOMO = -0.458186 22626 LUMO = 0.296206 22627 22628 Time after variat. SCF: 139.9 22629 Time prior to 1st pass: 139.9 22630 22631 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 22632 Record size in doubles = 12289 No. of grid_pts per rec = 3070 22633 Max. records in memory = 8 Max. recs in file = 253312716 22634 22635 22636 Memory utilization after 1st SCF pass: 22637 Heap Space remaining (MW): 13.00 13002926 22638 Stack Space remaining (MW): 13.11 13106904 22639 22640 convergence iter energy DeltaE RMS-Dens Diis-err time 22641 ---------------- ----- ----------------- --------- --------- --------- ------ 22642 d= 0,ls=0.0,diis 1 -7234.8667480439 -7.23D+03 6.06D-03 9.88D-03 140.3 22643 d= 0,ls=0.0,diis 2 -7234.8680902572 -1.34D-03 9.71D-04 6.19D-04 140.7 22644 d= 0,ls=0.0,diis 3 -7234.8681315685 -4.13D-05 1.63D-04 4.28D-06 141.1 22645 d= 0,ls=0.0,diis 4 -7234.8681321407 -5.72D-07 1.36D-05 3.29D-08 141.5 22646 d= 0,ls=0.0,diis 5 -7234.8681321461 -5.42D-09 1.15D-06 2.40D-10 141.8 22647 22648 22649 Total DFT energy = -7234.868132146141 22650 One electron energy = -9932.611326858185 22651 Coulomb energy = 2880.278917651988 22652 Exchange-Corr. energy = -182.535722939943 22653 Nuclear repulsion energy = 0.000000000000 22654 22655 Numeric. integr. density = 54.000000031655 22656 22657 Total iterative time = 1.9s 22658 22659 22660 22661 DFT Final Molecular Orbital Analysis 22662 ------------------------------------ 22663 22664 Vector 17 Occ=2.000000D+00 E=-6.047775D+00 22665 MO Center= -1.4D-15, -7.7D-16, -1.6D-16, r^2= 1.9D-01 22666 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22667 ----- ------------ --------------- ----- ------------ --------------- 22668 14 1.121779 1 Xe py 11 0.686641 1 Xe py 22669 13 -0.390495 1 Xe px 10 -0.239022 1 Xe px 22670 8 -0.200966 1 Xe py 22671 22672 Vector 18 Occ=2.000000D+00 E=-6.047775D+00 22673 MO Center= 2.6D-15, 4.5D-16, -2.5D-16, r^2= 1.9D-01 22674 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22675 ----- ------------ --------------- ----- ------------ --------------- 22676 13 1.125028 1 Xe px 10 0.688630 1 Xe px 22677 14 0.391743 1 Xe py 11 0.239786 1 Xe py 22678 7 -0.201548 1 Xe px 22679 22680 Vector 19 Occ=2.000000D+00 E=-2.820882D+00 22681 MO Center= -1.9D-16, 5.1D-16, -9.5D-17, r^2= 2.5D-01 22682 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22683 ----- ------------ --------------- ----- ------------ --------------- 22684 33 0.975017 1 Xe dzz 31 -0.783033 1 Xe dyy 22685 29 0.515271 1 Xe dxy 27 -0.387606 1 Xe dzz 22686 25 0.311285 1 Xe dyy 23 -0.204840 1 Xe dxy 22687 28 -0.191984 1 Xe dxx 22688 22689 Vector 20 Occ=2.000000D+00 E=-2.820882D+00 22690 MO Center= -6.1D-17, 1.7D-16, -3.5D-17, r^2= 2.5D-01 22691 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22692 ----- ------------ --------------- ----- ------------ --------------- 22693 32 1.745331 1 Xe dyz 26 -0.693835 1 Xe dyz 22694 30 -0.648380 1 Xe dxz 24 0.257755 1 Xe dxz 22695 22696 Vector 21 Occ=2.000000D+00 E=-2.820882D+00 22697 MO Center= 1.9D-15, 7.0D-16, 2.2D-16, r^2= 2.5D-01 22698 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22699 ----- ------------ --------------- ----- ------------ --------------- 22700 30 1.750018 1 Xe dxz 24 -0.695699 1 Xe dxz 22701 32 0.651209 1 Xe dyz 26 -0.258880 1 Xe dyz 22702 22703 Vector 22 Occ=2.000000D+00 E=-2.820882D+00 22704 MO Center= 1.7D-15, 5.9D-16, 5.1D-18, r^2= 2.5D-01 22705 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22706 ----- ------------ --------------- ----- ------------ --------------- 22707 29 1.336746 1 Xe dxy 28 -0.665757 1 Xe dxx 22708 31 0.637278 1 Xe dyy 23 -0.531407 1 Xe dxy 22709 22 0.264664 1 Xe dxx 25 -0.253342 1 Xe dyy 22710 22711 Vector 23 Occ=2.000000D+00 E=-2.820882D+00 22712 MO Center= 2.4D-15, 9.4D-16, 3.9D-17, r^2= 2.5D-01 22713 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22714 ----- ------------ --------------- ----- ------------ --------------- 22715 29 1.197193 1 Xe dxy 28 0.826743 1 Xe dxx 22716 23 -0.475930 1 Xe dxy 33 -0.454109 1 Xe dzz 22717 31 -0.372634 1 Xe dyy 22 -0.328662 1 Xe dxx 22718 27 0.180526 1 Xe dzz 22719 22720 Vector 24 Occ=2.000000D+00 E=-9.771263D-01 22721 MO Center= -1.8D-14, -7.3D-15, -2.2D-15, r^2= 1.2D+00 22722 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22723 ----- ------------ --------------- ----- ------------ --------------- 22724 5 0.700306 1 Xe s 4 0.512137 1 Xe s 22725 6 -0.471125 1 Xe s 3 -0.274936 1 Xe s 22726 22727 Vector 25 Occ=2.000000D+00 E=-4.892277D-01 22728 MO Center= -2.0D-14, 1.9D-14, -5.2D-14, r^2= 1.7D+00 22729 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22730 ----- ------------ --------------- ----- ------------ --------------- 22731 18 0.922334 1 Xe pz 15 0.544487 1 Xe pz 22732 12 0.244156 1 Xe pz 16 0.227578 1 Xe px 22733 21 0.219623 1 Xe pz 22734 22735 Vector 26 Occ=2.000000D+00 E=-4.892277D-01 22736 MO Center= -1.9D-13, -1.2D-14, 4.7D-14, r^2= 1.7D+00 22737 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22738 ----- ------------ --------------- ----- ------------ --------------- 22739 16 0.921525 1 Xe px 13 0.544009 1 Xe px 22740 10 0.243941 1 Xe px 18 -0.230733 1 Xe pz 22741 19 0.219430 1 Xe px 22742 22743 Vector 27 Occ=2.000000D+00 E=-4.892277D-01 22744 MO Center= 5.7D-15, -6.3D-14, -1.1D-14, r^2= 1.7D+00 22745 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22746 ----- ------------ --------------- ----- ------------ --------------- 22747 17 0.948353 1 Xe py 14 0.559846 1 Xe py 22748 11 0.251043 1 Xe py 20 0.225818 1 Xe py 22749 22750 Vector 28 Occ=0.000000D+00 E= 2.775298D-01 22751 MO Center= -4.8D-11, -1.7D-11, -4.1D-14, r^2= 4.3D+00 22752 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22753 ----- ------------ --------------- ----- ------------ --------------- 22754 6 5.145339 1 Xe s 5 1.715611 1 Xe s 22755 34 -1.324155 1 Xe dxx 37 -1.324155 1 Xe dyy 22756 39 -1.324155 1 Xe dzz 4 0.749596 1 Xe s 22757 28 0.696308 1 Xe dxx 31 0.696308 1 Xe dyy 22758 33 0.696308 1 Xe dzz 3 -0.386407 1 Xe s 22759 22760 Vector 29 Occ=0.000000D+00 E= 3.183047D-01 22761 MO Center= -1.2D-14, -8.5D-15, 3.6D-14, r^2= 5.0D+00 22762 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22763 ----- ------------ --------------- ----- ------------ --------------- 22764 21 1.341010 1 Xe pz 18 -1.209216 1 Xe pz 22765 15 -0.484245 1 Xe pz 12 -0.205796 1 Xe pz 22766 22767 Vector 30 Occ=0.000000D+00 E= 3.183047D-01 22768 MO Center= 1.1D-13, -3.1D-13, -2.4D-14, r^2= 5.0D+00 22769 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22770 ----- ------------ --------------- ----- ------------ --------------- 22771 20 1.256524 1 Xe py 17 -1.133033 1 Xe py 22772 19 -0.468462 1 Xe px 14 -0.453736 1 Xe py 22773 16 0.422421 1 Xe px 11 -0.192830 1 Xe py 22774 13 0.169164 1 Xe px 22775 22776 Vector 31 Occ=0.000000D+00 E= 3.183047D-01 22777 MO Center= 4.7D-11, 1.8D-11, -4.3D-15, r^2= 5.0D+00 22778 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22779 ----- ------------ --------------- ----- ------------ --------------- 22780 19 1.256524 1 Xe px 16 -1.133033 1 Xe px 22781 20 0.468462 1 Xe py 13 -0.453736 1 Xe px 22782 17 -0.422421 1 Xe py 10 -0.192830 1 Xe px 22783 14 -0.169164 1 Xe py 22784 22785 Vector 32 Occ=0.000000D+00 E= 4.428748D-01 22786 MO Center= -2.3D-15, 1.8D-15, 4.5D-14, r^2= 1.9D+00 22787 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22788 ----- ------------ --------------- ----- ------------ --------------- 22789 38 1.384534 1 Xe dyz 39 -0.553633 1 Xe dzz 22790 32 0.468333 1 Xe dyz 37 0.457177 1 Xe dyy 22791 36 -0.442747 1 Xe dxz 35 -0.376682 1 Xe dxy 22792 33 -0.187272 1 Xe dzz 26 -0.165594 1 Xe dyz 22793 31 0.154645 1 Xe dyy 22794 22795 Vector 33 Occ=0.000000D+00 E= 4.428748D-01 22796 MO Center= 3.6D-15, -1.2D-14, 1.7D-15, r^2= 1.9D+00 22797 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22798 ----- ------------ --------------- ----- ------------ --------------- 22799 38 1.023804 1 Xe dyz 39 0.755774 1 Xe dzz 22800 37 -0.637715 1 Xe dyy 36 -0.370264 1 Xe dxz 22801 35 0.368241 1 Xe dxy 32 0.346312 1 Xe dyz 22802 33 0.255648 1 Xe dzz 31 -0.215714 1 Xe dyy 22803 22804 Vector 34 Occ=0.000000D+00 E= 4.428748D-01 22805 MO Center= 9.5D-15, 2.0D-15, 6.8D-15, r^2= 1.9D+00 22806 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22807 ----- ------------ --------------- ----- ------------ --------------- 22808 36 1.712436 1 Xe dxz 30 0.579249 1 Xe dxz 22809 38 0.562305 1 Xe dyz 24 -0.204811 1 Xe dxz 22810 32 0.190206 1 Xe dyz 35 -0.182310 1 Xe dxy 22811 22812 Vector 35 Occ=0.000000D+00 E= 4.428748D-01 22813 MO Center= 1.0D-14, -1.4D-15, -2.9D-16, r^2= 1.9D+00 22814 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22815 ----- ------------ --------------- ----- ------------ --------------- 22816 35 1.382591 1 Xe dxy 34 -0.580352 1 Xe dxx 22817 37 0.574049 1 Xe dyy 29 0.467676 1 Xe dxy 22818 28 -0.196310 1 Xe dxx 36 0.197138 1 Xe dxz 22819 31 0.194178 1 Xe dyy 23 -0.165361 1 Xe dxy 22820 22821 Vector 36 Occ=0.000000D+00 E= 4.428748D-01 22822 MO Center= 1.3D-14, 1.1D-14, -1.7D-15, r^2= 1.9D+00 22823 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22824 ----- ------------ --------------- ----- ------------ --------------- 22825 35 1.040295 1 Xe dxy 34 0.858855 1 Xe dxx 22826 39 -0.472516 1 Xe dzz 37 -0.386338 1 Xe dyy 22827 29 0.351890 1 Xe dxy 28 0.290516 1 Xe dxx 22828 33 -0.159834 1 Xe dzz 22829 22830 Vector 37 Occ=0.000000D+00 E= 1.359999D+00 22831 MO Center= 7.7D-13, 2.8D-13, -2.3D-17, r^2= 2.7D+00 22832 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22833 ----- ------------ --------------- ----- ------------ --------------- 22834 6 5.723498 1 Xe s 34 -2.753053 1 Xe dxx 22835 37 -2.753053 1 Xe dyy 39 -2.753053 1 Xe dzz 22836 28 1.668613 1 Xe dxx 31 1.668613 1 Xe dyy 22837 33 1.668613 1 Xe dzz 4 1.566809 1 Xe s 22838 5 -1.560465 1 Xe s 22839 22840 22841 Task times cpu: 2.3s wall: 2.3s 22842 22843 22844 NWChem Input Module 22845 ------------------- 22846 22847 22848 22849 NWChem DFT Module 22850 ----------------- 22851 22852 22853 22854 22855 Summary of "ao basis" -> "ao basis" (cartesian) 22856 ------------------------------------------------------------------------------ 22857 Tag Description Shells Functions and Types 22858 ---------------- ------------------------------ ------ --------------------- 22859 Xe user specified 14 39 6s5p3d 22860 22861 22862 Caching 1-el integrals 22863 22864 General Information 22865 ------------------- 22866 SCF calculation type: DFT 22867 Wavefunction type: closed shell. 22868 No. of atoms : 1 22869 No. of electrons : 54 22870 Alpha electrons : 27 22871 Beta electrons : 27 22872 Charge : 0 22873 Spin multiplicity: 1 22874 Use of symmetry is: off; symmetry adaption is: off 22875 Maximum number of iterations: 30 22876 AO basis - number of functions: 39 22877 number of shells: 14 22878 Convergence on energy requested: 1.00D-06 22879 Convergence on density requested: 1.00D-05 22880 Convergence on gradient requested: 5.00D-04 22881 22882 XC Information 22883 -------------- 22884 Slater Exchange Functional 1.000 local 22885 VWN V Correlation Functional 1.000 local 22886 22887 Grid Information 22888 ---------------- 22889 Grid used for XC integration: medium 22890 Radial quadrature: Mura-Knowles 22891 Angular quadrature: Lebedev. 22892 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 22893 --- ---------- --------- --------- --------- 22894 Xe 1.40 123 6.0 590 22895 Grid pruning is: on 22896 Number of quadrature shells: 123 22897 Spatial weights used: Erf1 22898 22899 Convergence Information 22900 ----------------------- 22901 Convergence aids based upon iterative change in 22902 total energy or number of iterations. 22903 Levelshifting, if invoked, occurs when the 22904 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 22905 DIIS, if invoked, will attempt to extrapolate 22906 using up to (NFOCK): 10 stored Fock matrices. 22907 22908 Damping( 0%) Levelshifting(0.5) DIIS 22909 --------------- ------------------- --------------- 22910 dE on: start ASAP start 22911 dE off: 2 iters 30 iters 30 iters 22912 22913 22914 Screening Tolerance Information 22915 ------------------------------- 22916 Density screening/tol_rho: 1.00D-10 22917 AO Gaussian exp screening on grid/accAOfunc: 14 22918 CD Gaussian exp screening on grid/accCDfunc: 20 22919 XC Gaussian exp screening on grid/accXCfunc: 20 22920 Schwarz screening/accCoul: 1.00D-08 22921 22922 ================================== 22923 === Current Density Functional === 22924 ================================== 22925 22926 1.00000000 Hartree-Fock Exchange 22927 1.00000000 PWB6K Correlation (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) 22928 22929 Superposition of Atomic Density Guess 22930 ------------------------------------- 22931 22932 Sum of atomic energies: -7231.25406038 22933 22934 Non-variational initial energy 22935 ------------------------------ 22936 22937 Total energy = -7231.254059 22938 1-e energy = -9930.471514 22939 2-e energy = 2699.217456 22940 HOMO = -0.458186 22941 LUMO = 0.296206 22942 22943 Time after variat. SCF: 142.3 22944 Time prior to 1st pass: 142.3 22945 22946 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 22947 Record size in doubles = 12289 No. of grid_pts per rec = 3070 22948 Max. records in memory = 8 Max. recs in file = 253312716 22949 22950 22951 Memory utilization after 1st SCF pass: 22952 Heap Space remaining (MW): 13.00 13002926 22953 Stack Space remaining (MW): 13.11 13106904 22954 22955 convergence iter energy DeltaE RMS-Dens Diis-err time 22956 ---------------- ----- ----------------- --------- --------- --------- ------ 22957 d= 0,ls=0.0,diis 1 -7234.7470793337 -7.23D+03 6.04D-03 9.90D-03 142.6 22958 d= 0,ls=0.0,diis 2 -7234.7483990793 -1.32D-03 9.67D-04 6.07D-04 143.0 22959 d= 0,ls=0.0,diis 3 -7234.7484394570 -4.04D-05 1.67D-04 4.32D-06 143.4 22960 d= 0,ls=0.0,diis 4 -7234.7484400595 -6.03D-07 1.38D-05 3.65D-08 143.8 22961 d= 0,ls=0.0,diis 5 -7234.7484400655 -5.99D-09 1.24D-06 2.55D-10 144.2 22962 22963 22964 Total DFT energy = -7234.748440065532 22965 One electron energy = -9932.589022061264 22966 Coulomb energy = 2880.256017668898 22967 Exchange-Corr. energy = -182.415435673166 22968 Nuclear repulsion energy = 0.000000000000 22969 22970 Numeric. integr. density = 54.000000031680 22971 22972 Total iterative time = 1.9s 22973 22974 22975 22976 DFT Final Molecular Orbital Analysis 22977 ------------------------------------ 22978 22979 Vector 17 Occ=2.000000D+00 E=-6.047913D+00 22980 MO Center= -4.4D-12, 3.3D-14, 9.4D-14, r^2= 1.9D-01 22981 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22982 ----- ------------ --------------- ----- ------------ --------------- 22983 15 1.010246 1 Xe pz 14 0.631218 1 Xe py 22984 12 0.618370 1 Xe pz 11 0.386368 1 Xe py 22985 9 -0.180985 1 Xe pz 22986 22987 Vector 18 Occ=2.000000D+00 E=-6.047913D+00 22988 MO Center= 5.1D-12, -2.7D-14, -9.4D-14, r^2= 1.9D-01 22989 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22990 ----- ------------ --------------- ----- ------------ --------------- 22991 13 1.191216 1 Xe px 10 0.729142 1 Xe px 22992 7 -0.213406 1 Xe px 22993 22994 Vector 19 Occ=2.000000D+00 E=-2.820286D+00 22995 MO Center= 4.6D-16, 2.4D-14, 3.9D-14, r^2= 2.5D-01 22996 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22997 ----- ------------ --------------- ----- ------------ --------------- 22998 31 0.935861 1 Xe dyy 33 -0.931893 1 Xe dzz 22999 25 -0.372042 1 Xe dyy 27 0.370465 1 Xe dzz 23000 23001 Vector 20 Occ=2.000000D+00 E=-2.820286D+00 23002 MO Center= 7.9D-16, 2.3D-14, 3.9D-14, r^2= 2.5D-01 23003 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23004 ----- ------------ --------------- ----- ------------ --------------- 23005 32 1.867698 1 Xe dyz 26 -0.742484 1 Xe dyz 23006 23007 Vector 21 Occ=2.000000D+00 E=-2.820286D+00 23008 MO Center= 4.0D-12, -1.1D-15, -3.9D-14, r^2= 2.5D-01 23009 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23010 ----- ------------ --------------- ----- ------------ --------------- 23011 29 1.578832 1 Xe dxy 30 -0.998945 1 Xe dxz 23012 23 -0.627649 1 Xe dxy 24 0.397120 1 Xe dxz 23013 23014 Vector 22 Occ=2.000000D+00 E=-2.820286D+00 23015 MO Center= 4.0D-12, 2.4D-14, -3.8D-16, r^2= 2.5D-01 23016 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23017 ----- ------------ --------------- ----- ------------ --------------- 23018 30 1.578600 1 Xe dxz 29 0.999085 1 Xe dxy 23019 24 -0.627557 1 Xe dxz 23 -0.397176 1 Xe dxy 23020 23021 Vector 23 Occ=2.000000D+00 E=-2.820286D+00 23022 MO Center= 5.4D-12, 7.8D-15, -3.9D-14, r^2= 2.5D-01 23023 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23024 ----- ------------ --------------- ----- ------------ --------------- 23025 28 1.078564 1 Xe dxx 33 -0.542769 1 Xe dzz 23026 31 -0.535795 1 Xe dyy 22 -0.428772 1 Xe dxx 23027 27 0.215772 1 Xe dzz 25 0.213000 1 Xe dyy 23028 23029 Vector 24 Occ=2.000000D+00 E=-9.763099D-01 23030 MO Center= -2.5D-11, -1.5D-13, 2.2D-15, r^2= 1.2D+00 23031 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23032 ----- ------------ --------------- ----- ------------ --------------- 23033 5 0.699508 1 Xe s 4 0.512607 1 Xe s 23034 6 -0.470094 1 Xe s 3 -0.274874 1 Xe s 23035 23036 Vector 25 Occ=2.000000D+00 E=-4.882956D-01 23037 MO Center= -5.1D-11, -5.6D-14, 4.0D-13, r^2= 1.7D+00 23038 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23039 ----- ------------ --------------- ----- ------------ --------------- 23040 16 0.951483 1 Xe px 13 0.561725 1 Xe px 23041 10 0.251886 1 Xe px 19 0.226673 1 Xe px 23042 23043 Vector 26 Occ=2.000000D+00 E=-4.882956D-01 23044 MO Center= -1.0D-11, -3.1D-13, -4.0D-13, r^2= 1.7D+00 23045 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23046 ----- ------------ --------------- ----- ------------ --------------- 23047 18 0.800274 1 Xe pz 17 0.514691 1 Xe py 23048 15 0.472456 1 Xe pz 14 0.303857 1 Xe py 23049 12 0.211857 1 Xe pz 21 0.190651 1 Xe pz 23050 23051 Vector 27 Occ=2.000000D+00 E=-4.882956D-01 23052 MO Center= -1.0D-11, -5.3D-14, -6.1D-15, r^2= 1.7D+00 23053 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23054 ----- ------------ --------------- ----- ------------ --------------- 23055 17 0.800314 1 Xe py 18 -0.514667 1 Xe pz 23056 14 0.472480 1 Xe py 15 -0.303843 1 Xe pz 23057 11 0.211867 1 Xe py 20 0.190660 1 Xe py 23058 23059 Vector 28 Occ=0.000000D+00 E= 2.793293D-01 23060 MO Center= 3.1D-10, 1.8D-12, -2.7D-14, r^2= 4.3D+00 23061 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23062 ----- ------------ --------------- ----- ------------ --------------- 23063 6 5.146111 1 Xe s 5 1.715279 1 Xe s 23064 34 -1.324590 1 Xe dxx 37 -1.324590 1 Xe dyy 23065 39 -1.324590 1 Xe dzz 4 0.750510 1 Xe s 23066 28 0.696851 1 Xe dxx 31 0.696851 1 Xe dyy 23067 33 0.696851 1 Xe dzz 3 -0.386472 1 Xe s 23068 23069 Vector 29 Occ=0.000000D+00 E= 3.199506D-01 23070 MO Center= -2.4D-10, -2.6D-14, 2.3D-12, r^2= 5.0D+00 23071 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23072 ----- ------------ --------------- ----- ------------ --------------- 23073 19 1.340930 1 Xe px 16 -1.209221 1 Xe px 23074 13 -0.484259 1 Xe px 10 -0.205800 1 Xe px 23075 23076 Vector 30 Occ=0.000000D+00 E= 3.199506D-01 23077 MO Center= -7.2D-12, -1.5D-12, -2.3D-12, r^2= 5.0D+00 23078 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23079 ----- ------------ --------------- ----- ------------ --------------- 23080 21 1.129284 1 Xe pz 18 -1.018364 1 Xe pz 23081 20 0.723090 1 Xe py 17 -0.652067 1 Xe py 23082 15 -0.407826 1 Xe pz 14 -0.261134 1 Xe py 23083 12 -0.173318 1 Xe pz 23084 23085 Vector 31 Occ=0.000000D+00 E= 3.199506D-01 23086 MO Center= -7.2D-12, -1.1D-14, 1.6D-14, r^2= 5.0D+00 23087 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23088 ----- ------------ --------------- ----- ------------ --------------- 23089 20 1.129339 1 Xe py 17 -1.018414 1 Xe py 23090 21 -0.723056 1 Xe pz 18 0.652037 1 Xe pz 23091 14 -0.407846 1 Xe py 15 0.261122 1 Xe pz 23092 11 -0.173326 1 Xe py 23093 23094 Vector 32 Occ=0.000000D+00 E= 4.441683D-01 23095 MO Center= 1.7D-15, 1.2D-13, 1.5D-13, r^2= 1.9D+00 23096 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23097 ----- ------------ --------------- ----- ------------ --------------- 23098 38 0.939286 1 Xe dyz 37 0.777511 1 Xe dyy 23099 39 -0.778728 1 Xe dzz 32 0.317736 1 Xe dyz 23100 31 0.263012 1 Xe dyy 33 -0.263423 1 Xe dzz 23101 23102 Vector 33 Occ=0.000000D+00 E= 4.441683D-01 23103 MO Center= 4.1D-15, 1.2D-13, 1.8D-13, r^2= 1.9D+00 23104 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23105 ----- ------------ --------------- ----- ------------ --------------- 23106 38 1.556167 1 Xe dyz 32 0.526410 1 Xe dyz 23107 37 -0.474530 1 Xe dyy 39 0.464744 1 Xe dzz 23108 26 -0.186129 1 Xe dyz 31 -0.160521 1 Xe dyy 23109 33 0.157211 1 Xe dzz 23110 23111 Vector 34 Occ=0.000000D+00 E= 4.441683D-01 23112 MO Center= 1.8D-11, 5.8D-15, -1.9D-13, r^2= 1.9D+00 23113 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23114 ----- ------------ --------------- ----- ------------ --------------- 23115 35 1.538938 1 Xe dxy 36 -0.967238 1 Xe dxz 23116 29 0.520582 1 Xe dxy 30 -0.327191 1 Xe dxz 23117 23 -0.184068 1 Xe dxy 23118 23119 Vector 35 Occ=0.000000D+00 E= 4.441683D-01 23120 MO Center= 1.8D-11, 9.4D-14, -2.8D-14, r^2= 1.9D+00 23121 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23122 ----- ------------ --------------- ----- ------------ --------------- 23123 36 1.538774 1 Xe dxz 35 0.967381 1 Xe dxy 23124 30 0.520527 1 Xe dxz 29 0.327239 1 Xe dxy 23125 24 -0.184049 1 Xe dxz 23126 23127 Vector 36 Occ=0.000000D+00 E= 4.441683D-01 23128 MO Center= 2.4D-11, 4.4D-14, -1.6D-13, r^2= 1.9D+00 23129 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23130 ----- ------------ --------------- ----- ------------ --------------- 23131 34 1.049352 1 Xe dxx 39 -0.528012 1 Xe dzz 23132 37 -0.521340 1 Xe dyy 28 0.354968 1 Xe dxx 23133 33 -0.178613 1 Xe dzz 31 -0.176356 1 Xe dyy 23134 23135 Vector 37 Occ=0.000000D+00 E= 1.362573D+00 23136 MO Center= -8.6D-12, -5.0D-14, 4.8D-16, r^2= 2.7D+00 23137 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23138 ----- ------------ --------------- ----- ------------ --------------- 23139 6 5.722888 1 Xe s 34 -2.752800 1 Xe dxx 23140 37 -2.752800 1 Xe dyy 39 -2.752800 1 Xe dzz 23141 28 1.668231 1 Xe dxx 31 1.668231 1 Xe dyy 23142 33 1.668231 1 Xe dzz 4 1.565987 1 Xe s 23143 5 -1.560671 1 Xe s 23144 23145 23146 Task times cpu: 2.3s wall: 2.3s 23147 23148 23149 NWChem Input Module 23150 ------------------- 23151 23152 23153 23154 NWChem DFT Module 23155 ----------------- 23156 23157 23158 23159 23160 Summary of "ao basis" -> "ao basis" (cartesian) 23161 ------------------------------------------------------------------------------ 23162 Tag Description Shells Functions and Types 23163 ---------------- ------------------------------ ------ --------------------- 23164 Xe user specified 14 39 6s5p3d 23165 23166 23167 Caching 1-el integrals 23168 23169 General Information 23170 ------------------- 23171 SCF calculation type: DFT 23172 Wavefunction type: closed shell. 23173 No. of atoms : 1 23174 No. of electrons : 54 23175 Alpha electrons : 27 23176 Beta electrons : 27 23177 Charge : 0 23178 Spin multiplicity: 1 23179 Use of symmetry is: off; symmetry adaption is: off 23180 Maximum number of iterations: 30 23181 AO basis - number of functions: 39 23182 number of shells: 14 23183 Convergence on energy requested: 1.00D-06 23184 Convergence on density requested: 1.00D-05 23185 Convergence on gradient requested: 5.00D-04 23186 23187 XC Information 23188 -------------- 23189 Slater Exchange Functional 1.000 local 23190 VWN V Correlation Functional 1.000 local 23191 23192 Grid Information 23193 ---------------- 23194 Grid used for XC integration: medium 23195 Radial quadrature: Mura-Knowles 23196 Angular quadrature: Lebedev. 23197 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 23198 --- ---------- --------- --------- --------- 23199 Xe 1.40 123 6.0 590 23200 Grid pruning is: on 23201 Number of quadrature shells: 123 23202 Spatial weights used: Erf1 23203 23204 Convergence Information 23205 ----------------------- 23206 Convergence aids based upon iterative change in 23207 total energy or number of iterations. 23208 Levelshifting, if invoked, occurs when the 23209 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 23210 DIIS, if invoked, will attempt to extrapolate 23211 using up to (NFOCK): 10 stored Fock matrices. 23212 23213 Damping( 0%) Levelshifting(0.5) DIIS 23214 --------------- ------------------- --------------- 23215 dE on: start ASAP start 23216 dE off: 2 iters 30 iters 30 iters 23217 23218 23219 Screening Tolerance Information 23220 ------------------------------- 23221 Density screening/tol_rho: 1.00D-10 23222 AO Gaussian exp screening on grid/accAOfunc: 14 23223 CD Gaussian exp screening on grid/accCDfunc: 20 23224 XC Gaussian exp screening on grid/accXCfunc: 20 23225 Schwarz screening/accCoul: 1.00D-08 23226 23227 ================================== 23228 === Current Density Functional === 23229 ================================== 23230 23231 1.00000000 Hartree-Fock Exchange 23232 1.00000000 VS98 Correlation (T van Voorhis, GE Scuseria, J.Chem.Phys. 109, 400 (1998) doi:10.1063/1.3005348) 23233 23234 Superposition of Atomic Density Guess 23235 ------------------------------------- 23236 23237 Sum of atomic energies: -7231.25406038 23238 23239 Non-variational initial energy 23240 ------------------------------ 23241 23242 Total energy = -7231.254059 23243 1-e energy = -9930.471514 23244 2-e energy = 2699.217456 23245 HOMO = -0.458186 23246 LUMO = 0.296206 23247 23248 Time after variat. SCF: 144.6 23249 Time prior to 1st pass: 144.6 23250 23251 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 23252 Record size in doubles = 12289 No. of grid_pts per rec = 3070 23253 Max. records in memory = 8 Max. recs in file = 253312716 23254 23255 23256 Memory utilization after 1st SCF pass: 23257 Heap Space remaining (MW): 13.00 13002926 23258 Stack Space remaining (MW): 13.11 13106904 23259 23260 convergence iter energy DeltaE RMS-Dens Diis-err time 23261 ---------------- ----- ----------------- --------- --------- --------- ------ 23262 d= 0,ls=0.0,diis 1 -7234.3364023917 -7.23D+03 6.73D-03 1.21D-01 145.0 23263 d= 0,ls=0.0,diis 2 -7234.3374557967 -1.05D-03 1.13D-03 2.58D-04 145.4 23264 d= 0,ls=0.0,diis 3 -7234.3374704009 -1.46D-05 9.34D-05 4.69D-06 145.8 23265 d= 0,ls=0.0,diis 4 -7234.3374708574 -4.57D-07 2.36D-05 1.98D-07 146.2 23266 d= 0,ls=0.0,diis 5 -7234.3374708740 -1.66D-08 1.89D-06 7.64D-10 146.5 23267 23268 23269 Total DFT energy = -7234.337470874018 23270 One electron energy = -9931.405587257903 23271 Coulomb energy = 2879.050715770568 23272 Exchange-Corr. energy = -181.982599386684 23273 Nuclear repulsion energy = 0.000000000000 23274 23275 Numeric. integr. density = 54.000000036994 23276 23277 Total iterative time = 2.0s 23278 23279 23280 23281 DFT Final Molecular Orbital Analysis 23282 ------------------------------------ 23283 23284 Vector 17 Occ=2.000000D+00 E=-6.062100D+00 23285 MO Center= 6.5D-13, 2.0D-14, -2.9D-16, r^2= 1.9D-01 23286 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23287 ----- ------------ --------------- ----- ------------ --------------- 23288 14 1.192763 1 Xe py 11 0.728690 1 Xe py 23289 8 -0.213065 1 Xe py 23290 23291 Vector 18 Occ=2.000000D+00 E=-6.062100D+00 23292 MO Center= 6.5D-13, 1.4D-14, 4.3D-16, r^2= 1.9D-01 23293 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23294 ----- ------------ --------------- ----- ------------ --------------- 23295 15 1.193176 1 Xe pz 12 0.728942 1 Xe pz 23296 9 -0.213139 1 Xe pz 23297 23298 Vector 19 Occ=2.000000D+00 E=-2.820760D+00 23299 MO Center= -8.8D-13, -2.1D-14, 9.5D-17, r^2= 2.5D-01 23300 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23301 ----- ------------ --------------- ----- ------------ --------------- 23302 28 1.077883 1 Xe dxx 31 -0.568929 1 Xe dyy 23303 33 -0.508954 1 Xe dzz 22 -0.428013 1 Xe dxx 23304 25 0.225914 1 Xe dyy 27 0.202099 1 Xe dzz 23305 23306 Vector 20 Occ=2.000000D+00 E=-2.820760D+00 23307 MO Center= -6.6D-13, -1.4D-14, -7.1D-17, r^2= 2.5D-01 23308 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23309 ----- ------------ --------------- ----- ------------ --------------- 23310 29 1.867425 1 Xe dxy 23 -0.741530 1 Xe dxy 23311 23312 Vector 21 Occ=2.000000D+00 E=-2.820760D+00 23313 MO Center= -6.6D-13, -1.6D-14, 3.9D-17, r^2= 2.5D-01 23314 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23315 ----- ------------ --------------- ----- ------------ --------------- 23316 30 1.869074 1 Xe dxz 24 -0.742185 1 Xe dxz 23317 23318 Vector 22 Occ=2.000000D+00 E=-2.820760D+00 23319 MO Center= -5.0D-17, 2.1D-15, 4.2D-16, r^2= 2.5D-01 23320 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23321 ----- ------------ --------------- ----- ------------ --------------- 23322 32 1.869021 1 Xe dyz 26 -0.742164 1 Xe dyz 23323 23324 Vector 23 Occ=2.000000D+00 E=-2.820760D+00 23325 MO Center= -9.8D-16, 2.0D-15, -3.1D-16, r^2= 2.5D-01 23326 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23327 ----- ------------ --------------- ----- ------------ --------------- 23328 33 -0.951878 1 Xe dzz 31 0.916180 1 Xe dyy 23329 27 0.377978 1 Xe dzz 25 -0.363803 1 Xe dyy 23330 23331 Vector 24 Occ=2.000000D+00 E=-9.658484D-01 23332 MO Center= -4.9D-12, 1.4D-13, 1.3D-15, r^2= 1.2D+00 23333 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23334 ----- ------------ --------------- ----- ------------ --------------- 23335 5 0.711044 1 Xe s 6 -0.495435 1 Xe s 23336 4 0.441798 1 Xe s 3 -0.268123 1 Xe s 23337 23338 Vector 25 Occ=2.000000D+00 E=-4.858700D-01 23339 MO Center= 3.1D-13, 3.0D-14, 2.6D-15, r^2= 1.8D+00 23340 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23341 ----- ------------ --------------- ----- ------------ --------------- 23342 18 0.934959 1 Xe pz 15 0.552585 1 Xe pz 23343 12 0.247213 1 Xe pz 21 0.244925 1 Xe pz 23344 23345 Vector 26 Occ=2.000000D+00 E=-4.858700D-01 23346 MO Center= 3.1D-13, 1.5D-12, -1.1D-15, r^2= 1.8D+00 23347 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23348 ----- ------------ --------------- ----- ------------ --------------- 23349 17 0.934959 1 Xe py 14 0.552585 1 Xe py 23350 11 0.247213 1 Xe py 20 0.244925 1 Xe py 23351 23352 Vector 27 Occ=2.000000D+00 E=-4.858700D-01 23353 MO Center= 2.2D-11, 5.8D-14, -1.4D-15, r^2= 1.8D+00 23354 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23355 ----- ------------ --------------- ----- ------------ --------------- 23356 16 0.934959 1 Xe px 13 0.552585 1 Xe px 23357 10 0.247213 1 Xe px 19 0.244925 1 Xe px 23358 23359 Vector 28 Occ=0.000000D+00 E= 2.460307D-01 23360 MO Center= 3.0D-10, 2.8D-10, -5.8D-14, r^2= 4.4D+00 23361 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23362 ----- ------------ --------------- ----- ------------ --------------- 23363 6 5.320115 1 Xe s 5 1.676597 1 Xe s 23364 34 -1.409360 1 Xe dxx 37 -1.409360 1 Xe dyy 23365 39 -1.409360 1 Xe dzz 4 0.781183 1 Xe s 23366 28 0.738331 1 Xe dxx 31 0.738331 1 Xe dyy 23367 33 0.738331 1 Xe dzz 3 -0.383465 1 Xe s 23368 23369 Vector 29 Occ=0.000000D+00 E= 2.916668D-01 23370 MO Center= -1.6D-10, -3.5D-10, 6.0D-17, r^2= 5.0D+00 23371 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23372 ----- ------------ --------------- ----- ------------ --------------- 23373 20 -1.211125 1 Xe py 17 1.106402 1 Xe py 23374 19 -0.568181 1 Xe px 16 0.519052 1 Xe px 23375 14 0.443806 1 Xe py 13 0.208205 1 Xe px 23376 11 0.188252 1 Xe py 23377 23378 Vector 30 Occ=0.000000D+00 E= 2.916668D-01 23379 MO Center= -1.4D-10, 6.8D-11, 1.5D-15, r^2= 5.0D+00 23380 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23381 ----- ------------ --------------- ----- ------------ --------------- 23382 19 -1.211125 1 Xe px 16 1.106402 1 Xe px 23383 20 0.568181 1 Xe py 17 -0.519052 1 Xe py 23384 13 0.443806 1 Xe px 14 -0.208205 1 Xe py 23385 10 0.188252 1 Xe px 23386 23387 Vector 31 Occ=0.000000D+00 E= 2.916668D-01 23388 MO Center= 5.7D-16, 9.9D-15, 5.6D-14, r^2= 5.0D+00 23389 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23390 ----- ------------ --------------- ----- ------------ --------------- 23391 21 -1.337779 1 Xe pz 18 1.222105 1 Xe pz 23392 15 0.490218 1 Xe pz 12 0.207939 1 Xe pz 23393 23394 Vector 32 Occ=0.000000D+00 E= 4.397916D-01 23395 MO Center= -3.9D-13, -1.9D-14, 4.2D-16, r^2= 1.9D+00 23396 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23397 ----- ------------ --------------- ----- ------------ --------------- 23398 34 1.048557 1 Xe dxx 37 -0.547948 1 Xe dyy 23399 39 -0.500609 1 Xe dzz 28 0.352719 1 Xe dxx 23400 31 -0.184322 1 Xe dyy 33 -0.168398 1 Xe dzz 23401 23402 Vector 33 Occ=0.000000D+00 E= 4.397916D-01 23403 MO Center= -3.0D-13, -4.0D-14, -1.1D-16, r^2= 1.9D+00 23404 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23405 ----- ------------ --------------- ----- ------------ --------------- 23406 35 1.816446 1 Xe dxy 29 0.611026 1 Xe dxy 23407 23 -0.215672 1 Xe dxy 23408 23409 Vector 34 Occ=0.000000D+00 E= 4.397916D-01 23410 MO Center= -3.0D-13, -5.8D-15, 1.0D-15, r^2= 1.9D+00 23411 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23412 ----- ------------ --------------- ----- ------------ --------------- 23413 36 1.817500 1 Xe dxz 30 0.611381 1 Xe dxz 23414 24 -0.215797 1 Xe dxz 23415 23416 Vector 35 Occ=0.000000D+00 E= 4.397916D-01 23417 MO Center= 4.7D-16, -3.7D-14, -1.3D-15, r^2= 1.9D+00 23418 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23419 ----- ------------ --------------- ----- ------------ --------------- 23420 39 -0.922445 1 Xe dzz 37 0.894433 1 Xe dyy 23421 33 -0.310297 1 Xe dzz 31 0.300874 1 Xe dyy 23422 23423 Vector 36 Occ=0.000000D+00 E= 4.397916D-01 23424 MO Center= 6.6D-16, -3.4D-14, 3.5D-16, r^2= 1.9D+00 23425 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23426 ----- ------------ --------------- ----- ------------ --------------- 23427 38 1.817494 1 Xe dyz 32 0.611379 1 Xe dyz 23428 26 -0.215796 1 Xe dyz 23429 23430 Vector 37 Occ=0.000000D+00 E= 1.342364D+00 23431 MO Center= -9.3D-12, -4.4D-12, -2.5D-16, r^2= 2.6D+00 23432 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23433 ----- ------------ --------------- ----- ------------ --------------- 23434 6 5.590676 1 Xe s 34 -2.731526 1 Xe dxx 23435 37 -2.731526 1 Xe dyy 39 -2.731526 1 Xe dzz 23436 28 1.725136 1 Xe dxx 31 1.725136 1 Xe dyy 23437 33 1.725136 1 Xe dzz 4 1.686891 1 Xe s 23438 5 -1.676233 1 Xe s 23439 23440 23441 Task times cpu: 2.4s wall: 2.4s 23442 23443 23444 NWChem Input Module 23445 ------------------- 23446 23447 23448 23449 NWChem DFT Module 23450 ----------------- 23451 23452 23453 23454 23455 Summary of "ao basis" -> "ao basis" (cartesian) 23456 ------------------------------------------------------------------------------ 23457 Tag Description Shells Functions and Types 23458 ---------------- ------------------------------ ------ --------------------- 23459 Xe user specified 14 39 6s5p3d 23460 23461 23462 Caching 1-el integrals 23463 23464 General Information 23465 ------------------- 23466 SCF calculation type: DFT 23467 Wavefunction type: closed shell. 23468 No. of atoms : 1 23469 No. of electrons : 54 23470 Alpha electrons : 27 23471 Beta electrons : 27 23472 Charge : 0 23473 Spin multiplicity: 1 23474 Use of symmetry is: off; symmetry adaption is: off 23475 Maximum number of iterations: 30 23476 AO basis - number of functions: 39 23477 number of shells: 14 23478 Convergence on energy requested: 1.00D-06 23479 Convergence on density requested: 1.00D-05 23480 Convergence on gradient requested: 5.00D-04 23481 23482 XC Information 23483 -------------- 23484 Slater Exchange Functional 1.000 local 23485 VWN V Correlation Functional 1.000 local 23486 23487 Grid Information 23488 ---------------- 23489 Grid used for XC integration: medium 23490 Radial quadrature: Mura-Knowles 23491 Angular quadrature: Lebedev. 23492 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 23493 --- ---------- --------- --------- --------- 23494 Xe 1.40 123 6.0 590 23495 Grid pruning is: on 23496 Number of quadrature shells: 123 23497 Spatial weights used: Erf1 23498 23499 Convergence Information 23500 ----------------------- 23501 Convergence aids based upon iterative change in 23502 total energy or number of iterations. 23503 Levelshifting, if invoked, occurs when the 23504 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 23505 DIIS, if invoked, will attempt to extrapolate 23506 using up to (NFOCK): 10 stored Fock matrices. 23507 23508 Damping( 0%) Levelshifting(0.5) DIIS 23509 --------------- ------------------- --------------- 23510 dE on: start ASAP start 23511 dE off: 2 iters 30 iters 30 iters 23512 23513 23514 Screening Tolerance Information 23515 ------------------------------- 23516 Density screening/tol_rho: 1.00D-10 23517 AO Gaussian exp screening on grid/accAOfunc: 14 23518 CD Gaussian exp screening on grid/accCDfunc: 20 23519 XC Gaussian exp screening on grid/accXCfunc: 20 23520 Schwarz screening/accCoul: 1.00D-08 23521 23522 ================================== 23523 === Current Density Functional === 23524 ================================== 23525 23526 0.20000000 Hartree-Fock Exchange 23527 1.00000000 ACM (AD Becke, J.Chem.Phys. 98, 5648 (1993) doi:10.1063/1.464913) 23528 23529 Superposition of Atomic Density Guess 23530 ------------------------------------- 23531 23532 Sum of atomic energies: -7231.25406038 23533 23534 Non-variational initial energy 23535 ------------------------------ 23536 23537 Total energy = -7231.254059 23538 1-e energy = -9930.471514 23539 2-e energy = 2699.217456 23540 HOMO = -0.458186 23541 LUMO = 0.296206 23542 23543 Time after variat. SCF: 147.0 23544 Time prior to 1st pass: 147.0 23545 23546 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 23547 Record size in doubles = 12289 No. of grid_pts per rec = 3070 23548 Max. records in memory = 8 Max. recs in file = 253312716 23549 23550 23551 Memory utilization after 1st SCF pass: 23552 Heap Space remaining (MW): 13.00 13002926 23553 Stack Space remaining (MW): 13.11 13106904 23554 23555 convergence iter energy DeltaE RMS-Dens Diis-err time 23556 ---------------- ----- ----------------- --------- --------- --------- ------ 23557 d= 0,ls=0.0,diis 1 -7234.1513324708 -7.23D+03 1.33D-02 2.75D+00 147.4 23558 d= 0,ls=0.0,diis 2 -7234.1559771956 -4.64D-03 3.86D-03 2.23D-03 147.8 23559 d= 0,ls=0.0,diis 3 -7234.1562164099 -2.39D-04 1.43D-03 8.09D-04 148.2 23560 d= 0,ls=0.0,diis 4 -7234.1563279664 -1.12D-04 3.23D-05 2.88D-07 148.6 23561 d= 0,ls=0.0,diis 5 -7234.1563280194 -5.30D-08 2.10D-06 8.31D-10 149.0 23562 23563 23564 Total DFT energy = -7234.156328019415 23565 One electron energy = -9931.915861800557 23566 Coulomb energy = 2879.524887047629 23567 Exchange-Corr. energy = -181.765353266488 23568 Nuclear repulsion energy = 0.000000000000 23569 23570 Numeric. integr. density = 54.000000033470 23571 23572 Total iterative time = 2.0s 23573 23574 23575 23576 DFT Final Molecular Orbital Analysis 23577 ------------------------------------ 23578 23579 Vector 17 Occ=2.000000D+00 E=-5.284810D+00 23580 MO Center= -1.3D-16, -2.7D-16, -1.3D-16, r^2= 1.9D-01 23581 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23582 ----- ------------ --------------- ----- ------------ --------------- 23583 15 1.083704 1 Xe pz 12 0.666731 1 Xe pz 23584 14 0.488736 1 Xe py 11 0.300686 1 Xe py 23585 9 -0.195555 1 Xe pz 23586 23587 Vector 18 Occ=2.000000D+00 E=-5.284810D+00 23588 MO Center= -2.0D-16, -9.4D-16, -3.3D-16, r^2= 1.9D-01 23589 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23590 ----- ------------ --------------- ----- ------------ --------------- 23591 14 1.043616 1 Xe py 11 0.642067 1 Xe py 23592 15 -0.478475 1 Xe pz 13 -0.309762 1 Xe px 23593 12 -0.294374 1 Xe pz 10 -0.190576 1 Xe px 23594 8 -0.188321 1 Xe py 23595 23596 Vector 19 Occ=2.000000D+00 E=-2.403932D+00 23597 MO Center= -7.5D-16, -1.6D-16, 3.0D-16, r^2= 2.5D-01 23598 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23599 ----- ------------ --------------- ----- ------------ --------------- 23600 33 1.055480 1 Xe dzz 28 -0.702501 1 Xe dxx 23601 27 -0.422594 1 Xe dzz 31 -0.352979 1 Xe dyy 23602 22 0.281268 1 Xe dxx 23603 23604 Vector 20 Occ=2.000000D+00 E=-2.403932D+00 23605 MO Center= -2.9D-17, 3.3D-17, 4.4D-16, r^2= 2.5D-01 23606 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23607 ----- ------------ --------------- ----- ------------ --------------- 23608 32 1.172957 1 Xe dyz 31 0.752686 1 Xe dyy 23609 28 -0.619449 1 Xe dxx 26 -0.469629 1 Xe dyz 23610 29 0.386565 1 Xe dxy 25 -0.301361 1 Xe dyy 23611 22 0.248015 1 Xe dxx 23 -0.154773 1 Xe dxy 23612 30 0.151732 1 Xe dxz 23613 23614 Vector 21 Occ=2.000000D+00 E=-2.403932D+00 23615 MO Center= -3.5D-17, 7.1D-17, 6.1D-17, r^2= 2.5D-01 23616 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23617 ----- ------------ --------------- ----- ------------ --------------- 23618 29 1.821987 1 Xe dxy 23 -0.729489 1 Xe dxy 23619 32 -0.261464 1 Xe dyz 31 -0.178801 1 Xe dyy 23620 23621 Vector 22 Occ=2.000000D+00 E=-2.403932D+00 23622 MO Center= -5.8D-16, 2.9D-16, 2.4D-16, r^2= 2.5D-01 23623 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23624 ----- ------------ --------------- ----- ------------ --------------- 23625 30 1.455850 1 Xe dxz 32 -0.958794 1 Xe dyz 23626 24 -0.582894 1 Xe dxz 26 0.383883 1 Xe dyz 23627 31 0.348635 1 Xe dyy 28 -0.314232 1 Xe dxx 23628 23629 Vector 23 Occ=2.000000D+00 E=-2.403932D+00 23630 MO Center= 1.4D-15, 1.2D-15, 5.3D-16, r^2= 2.5D-01 23631 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23632 ----- ------------ --------------- ----- ------------ --------------- 23633 30 1.154771 1 Xe dxz 32 1.058685 1 Xe dyz 23634 31 -0.562835 1 Xe dyy 24 -0.462348 1 Xe dxz 23635 26 -0.423877 1 Xe dyz 28 0.421988 1 Xe dxx 23636 25 0.225349 1 Xe dyy 22 -0.168956 1 Xe dxx 23637 23638 Vector 24 Occ=2.000000D+00 E=-7.315773D-01 23639 MO Center= -2.5D-15, -8.5D-15, -1.1D-14, r^2= 1.2D+00 23640 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23641 ----- ------------ --------------- ----- ------------ --------------- 23642 5 0.696415 1 Xe s 4 0.610899 1 Xe s 23643 6 -0.438433 1 Xe s 3 -0.285648 1 Xe s 23644 23645 Vector 25 Occ=2.000000D+00 E=-3.442006D-01 23646 MO Center= -1.5D-14, 5.8D-15, -4.5D-15, r^2= 1.7D+00 23647 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23648 ----- ------------ --------------- ----- ------------ --------------- 23649 16 0.936523 1 Xe px 13 0.556432 1 Xe px 23650 10 0.251239 1 Xe px 19 0.230733 1 Xe px 23651 23652 Vector 26 Occ=2.000000D+00 E=-3.442006D-01 23653 MO Center= 3.5D-15, 9.1D-15, -1.2D-16, r^2= 1.7D+00 23654 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23655 ----- ------------ --------------- ----- ------------ --------------- 23656 17 0.891213 1 Xe py 14 0.529511 1 Xe py 23657 18 0.289471 1 Xe pz 11 0.239084 1 Xe py 23658 20 0.219569 1 Xe py 15 0.171989 1 Xe pz 23659 23660 Vector 27 Occ=2.000000D+00 E=-3.442006D-01 23661 MO Center= 1.6D-15, -6.0D-15, 6.1D-15, r^2= 1.7D+00 23662 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23663 ----- ------------ --------------- ----- ------------ --------------- 23664 18 0.897720 1 Xe pz 15 0.533378 1 Xe pz 23665 17 -0.296093 1 Xe py 12 0.240829 1 Xe pz 23666 21 0.221173 1 Xe pz 14 -0.175923 1 Xe py 23667 23668 Vector 28 Occ=0.000000D+00 E= 1.752241D-01 23669 MO Center= 3.2D-16, -1.1D-15, -2.7D-13, r^2= 4.2D+00 23670 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23671 ----- ------------ --------------- ----- ------------ --------------- 23672 6 4.923079 1 Xe s 5 1.753983 1 Xe s 23673 34 -1.216845 1 Xe dxx 37 -1.216845 1 Xe dyy 23674 39 -1.216845 1 Xe dzz 4 0.717090 1 Xe s 23675 28 0.648368 1 Xe dxx 31 0.648368 1 Xe dyy 23676 33 0.648368 1 Xe dzz 3 -0.388627 1 Xe s 23677 23678 Vector 29 Occ=0.000000D+00 E= 2.165390D-01 23679 MO Center= 2.2D-14, 8.8D-15, 2.1D-15, r^2= 5.0D+00 23680 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23681 ----- ------------ --------------- ----- ------------ --------------- 23682 19 1.336448 1 Xe px 16 -1.210635 1 Xe px 23683 13 -0.487665 1 Xe px 10 -0.208714 1 Xe px 23684 23685 Vector 30 Occ=0.000000D+00 E= 2.165390D-01 23686 MO Center= -7.0D-15, 1.2D-13, 2.2D-13, r^2= 5.0D+00 23687 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23688 ----- ------------ --------------- ----- ------------ --------------- 23689 21 1.197415 1 Xe pz 18 -1.084691 1 Xe pz 23690 20 0.593702 1 Xe py 17 -0.537811 1 Xe py 23691 15 -0.436933 1 Xe pz 14 -0.216640 1 Xe py 23692 12 -0.187001 1 Xe pz 23693 23694 Vector 31 Occ=0.000000D+00 E= 2.165390D-01 23695 MO Center= -2.1D-14, -1.2D-13, 4.1D-14, r^2= 5.0D+00 23696 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23697 ----- ------------ --------------- ----- ------------ --------------- 23698 20 1.199951 1 Xe py 17 -1.086987 1 Xe py 23699 21 -0.596060 1 Xe pz 18 0.539947 1 Xe pz 23700 14 -0.437858 1 Xe py 15 0.217500 1 Xe pz 23701 11 -0.187397 1 Xe py 23702 23703 Vector 32 Occ=0.000000D+00 E= 3.005216D-01 23704 MO Center= -4.6D-15, 4.9D-15, 2.1D-15, r^2= 1.9D+00 23705 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23706 ----- ------------ --------------- ----- ------------ --------------- 23707 36 1.164502 1 Xe dxz 37 0.741258 1 Xe dyy 23708 39 -0.564115 1 Xe dzz 30 0.397307 1 Xe dxz 23709 35 -0.363390 1 Xe dxy 31 0.252904 1 Xe dyy 23710 33 -0.192466 1 Xe dzz 34 -0.177143 1 Xe dxx 23711 23712 Vector 33 Occ=0.000000D+00 E= 3.005216D-01 23713 MO Center= 2.7D-14, 5.3D-15, 7.5D-15, r^2= 1.9D+00 23714 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23715 ----- ------------ --------------- ----- ------------ --------------- 23716 36 0.907856 1 Xe dxz 37 -0.713221 1 Xe dyy 23717 34 0.708367 1 Xe dxx 35 -0.670761 1 Xe dxy 23718 30 0.309744 1 Xe dxz 31 -0.243338 1 Xe dyy 23719 28 0.241682 1 Xe dxx 29 -0.228852 1 Xe dxy 23720 23721 Vector 34 Occ=0.000000D+00 E= 3.005216D-01 23722 MO Center= -9.3D-16, -6.0D-16, 7.7D-15, r^2= 1.9D+00 23723 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23724 ----- ------------ --------------- ----- ------------ --------------- 23725 39 0.878916 1 Xe dzz 34 -0.748758 1 Xe dxx 23726 36 0.673512 1 Xe dxz 35 -0.385974 1 Xe dxy 23727 33 0.299870 1 Xe dzz 28 -0.255463 1 Xe dxx 23728 30 0.229790 1 Xe dxz 23729 23730 Vector 35 Occ=0.000000D+00 E= 3.005216D-01 23731 MO Center= -4.6D-15, 2.7D-15, -1.7D-15, r^2= 1.9D+00 23732 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23733 ----- ------------ --------------- ----- ------------ --------------- 23734 35 1.383551 1 Xe dxy 38 -0.862803 1 Xe dyz 23735 36 0.769121 1 Xe dxz 29 0.472043 1 Xe dxy 23736 32 -0.294373 1 Xe dyz 30 0.262410 1 Xe dxz 23737 23 -0.168120 1 Xe dxy 23738 23739 Vector 36 Occ=0.000000D+00 E= 3.005216D-01 23740 MO Center= -2.2D-16, -1.8D-14, 1.3D-15, r^2= 1.9D+00 23741 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23742 ----- ------------ --------------- ----- ------------ --------------- 23743 38 1.590949 1 Xe dyz 35 0.811859 1 Xe dxy 23744 32 0.542804 1 Xe dyz 36 0.280792 1 Xe dxz 23745 29 0.276992 1 Xe dxy 26 -0.193321 1 Xe dyz 23746 23747 Vector 37 Occ=0.000000D+00 E= 1.168420D+00 23748 MO Center= -5.4D-16, -7.5D-16, 7.4D-16, r^2= 2.8D+00 23749 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23750 ----- ------------ --------------- ----- ------------ --------------- 23751 6 5.852979 1 Xe s 34 -2.758267 1 Xe dxx 23752 37 -2.758267 1 Xe dyy 39 -2.758267 1 Xe dzz 23753 28 1.534478 1 Xe dxx 31 1.534478 1 Xe dyy 23754 33 1.534478 1 Xe dzz 5 -1.365670 1 Xe s 23755 4 1.304738 1 Xe s 2 -0.152919 1 Xe s 23756 23757 23758 Task times cpu: 2.4s wall: 2.4s 23759 23760 23761 NWChem Input Module 23762 ------------------- 23763 23764 23765 23766 NWChem DFT Module 23767 ----------------- 23768 23769 23770 23771 23772 Summary of "ao basis" -> "ao basis" (cartesian) 23773 ------------------------------------------------------------------------------ 23774 Tag Description Shells Functions and Types 23775 ---------------- ------------------------------ ------ --------------------- 23776 Xe user specified 14 39 6s5p3d 23777 23778 23779 Caching 1-el integrals 23780 23781 General Information 23782 ------------------- 23783 SCF calculation type: DFT 23784 Wavefunction type: closed shell. 23785 No. of atoms : 1 23786 No. of electrons : 54 23787 Alpha electrons : 27 23788 Beta electrons : 27 23789 Charge : 0 23790 Spin multiplicity: 1 23791 Use of symmetry is: off; symmetry adaption is: off 23792 Maximum number of iterations: 30 23793 AO basis - number of functions: 39 23794 number of shells: 14 23795 Convergence on energy requested: 1.00D-06 23796 Convergence on density requested: 1.00D-05 23797 Convergence on gradient requested: 5.00D-04 23798 23799 XC Information 23800 -------------- 23801 Slater Exchange Functional 1.000 local 23802 VWN V Correlation Functional 1.000 local 23803 23804 Grid Information 23805 ---------------- 23806 Grid used for XC integration: medium 23807 Radial quadrature: Mura-Knowles 23808 Angular quadrature: Lebedev. 23809 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 23810 --- ---------- --------- --------- --------- 23811 Xe 1.40 123 6.0 590 23812 Grid pruning is: on 23813 Number of quadrature shells: 123 23814 Spatial weights used: Erf1 23815 23816 Convergence Information 23817 ----------------------- 23818 Convergence aids based upon iterative change in 23819 total energy or number of iterations. 23820 Levelshifting, if invoked, occurs when the 23821 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 23822 DIIS, if invoked, will attempt to extrapolate 23823 using up to (NFOCK): 10 stored Fock matrices. 23824 23825 Damping( 0%) Levelshifting(0.5) DIIS 23826 --------------- ------------------- --------------- 23827 dE on: start ASAP start 23828 dE off: 2 iters 30 iters 30 iters 23829 23830 23831 Screening Tolerance Information 23832 ------------------------------- 23833 Density screening/tol_rho: 1.00D-10 23834 AO Gaussian exp screening on grid/accAOfunc: 14 23835 CD Gaussian exp screening on grid/accCDfunc: 20 23836 XC Gaussian exp screening on grid/accXCfunc: 20 23837 Schwarz screening/accCoul: 1.00D-08 23838 23839 ================================== 23840 === Current Density Functional === 23841 ================================== 23842 23843 0.28000000 Hartree-Fock Exchange 23844 1.00000000 B1B95 (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) 23845 23846 Superposition of Atomic Density Guess 23847 ------------------------------------- 23848 23849 Sum of atomic energies: -7231.25406038 23850 23851 Non-variational initial energy 23852 ------------------------------ 23853 23854 Total energy = -7231.254059 23855 1-e energy = -9930.471514 23856 2-e energy = 2699.217456 23857 HOMO = -0.458186 23858 LUMO = 0.296206 23859 23860 Time after variat. SCF: 149.4 23861 Time prior to 1st pass: 149.4 23862 23863 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 23864 Record size in doubles = 12289 No. of grid_pts per rec = 3070 23865 Max. records in memory = 8 Max. recs in file = 253312716 23866 23867 23868 Memory utilization after 1st SCF pass: 23869 Heap Space remaining (MW): 13.00 13002926 23870 Stack Space remaining (MW): 13.11 13106904 23871 23872 convergence iter energy DeltaE RMS-Dens Diis-err time 23873 ---------------- ----- ----------------- --------- --------- --------- ------ 23874 d= 0,ls=0.0,diis 1 -7234.8266449382 -7.23D+03 1.20D-02 1.87D+00 149.8 23875 d= 0,ls=0.0,diis 2 -7234.8304342283 -3.79D-03 3.94D-03 2.39D-03 150.2 23876 d= 0,ls=0.0,diis 3 -7234.8307078767 -2.74D-04 1.40D-03 7.84D-04 150.5 23877 d= 0,ls=0.0,diis 4 -7234.8308125528 -1.05D-04 3.05D-05 2.97D-07 150.9 23878 d= 0,ls=0.0,diis 5 -7234.8308126005 -4.77D-08 1.68D-06 3.54D-10 151.3 23879 23880 23881 Total DFT energy = -7234.830812600528 23882 One electron energy = -9932.219300164859 23883 Coulomb energy = 2879.843311909333 23884 Exchange-Corr. energy = -182.454824345002 23885 Nuclear repulsion energy = 0.000000000000 23886 23887 Numeric. integr. density = 54.000000033179 23888 23889 Total iterative time = 1.9s 23890 23891 23892 23893 DFT Final Molecular Orbital Analysis 23894 ------------------------------------ 23895 23896 Vector 17 Occ=2.000000D+00 E=-5.345658D+00 23897 MO Center= -5.0D-16, 4.6D-16, -5.7D-17, r^2= 1.9D-01 23898 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23899 ----- ------------ --------------- ----- ------------ --------------- 23900 13 1.085292 1 Xe px 10 0.667021 1 Xe px 23901 14 -0.477286 1 Xe py 11 -0.293340 1 Xe py 23902 7 -0.195530 1 Xe px 23903 23904 Vector 18 Occ=2.000000D+00 E=-5.345658D+00 23905 MO Center= 2.3D-16, -5.6D-16, 2.1D-16, r^2= 1.9D-01 23906 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23907 ----- ------------ --------------- ----- ------------ --------------- 23908 15 1.123525 1 Xe pz 12 0.690519 1 Xe pz 23909 14 -0.309942 1 Xe py 13 -0.239030 1 Xe px 23910 9 -0.202418 1 Xe pz 11 -0.190491 1 Xe py 23911 23912 Vector 19 Occ=2.000000D+00 E=-2.437227D+00 23913 MO Center= 9.8D-17, -1.3D-17, -4.7D-16, r^2= 2.5D-01 23914 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23915 ----- ------------ --------------- ----- ------------ --------------- 23916 31 1.053841 1 Xe dyy 33 -0.644478 1 Xe dzz 23917 25 -0.421386 1 Xe dyy 28 -0.409363 1 Xe dxx 23918 30 0.299044 1 Xe dxz 27 0.257699 1 Xe dzz 23919 22 0.163687 1 Xe dxx 23920 23921 Vector 20 Occ=2.000000D+00 E=-2.437227D+00 23922 MO Center= -4.5D-16, -1.1D-16, 1.9D-16, r^2= 2.5D-01 23923 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23924 ----- ------------ --------------- ----- ------------ --------------- 23925 30 1.632876 1 Xe dxz 29 -0.850473 1 Xe dxy 23926 24 -0.652917 1 Xe dxz 23 0.340068 1 Xe dxy 23927 31 -0.179456 1 Xe dyy 23928 23929 Vector 21 Occ=2.000000D+00 E=-2.437227D+00 23930 MO Center= -6.6D-17, 3.1D-17, 1.6D-17, r^2= 2.5D-01 23931 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23932 ----- ------------ --------------- ----- ------------ --------------- 23933 29 1.621401 1 Xe dxy 30 0.834973 1 Xe dxz 23934 23 -0.648328 1 Xe dxy 32 0.382045 1 Xe dyz 23935 24 -0.333869 1 Xe dxz 26 -0.152763 1 Xe dyz 23936 23937 Vector 22 Occ=2.000000D+00 E=-2.437227D+00 23938 MO Center= 5.2D-18, 5.5D-16, -2.6D-16, r^2= 2.5D-01 23939 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23940 ----- ------------ --------------- ----- ------------ --------------- 23941 32 1.791251 1 Xe dyz 26 -0.716244 1 Xe dyz 23942 29 -0.352270 1 Xe dxy 30 -0.180504 1 Xe dxz 23943 28 0.177945 1 Xe dxx 33 -0.170185 1 Xe dzz 23944 23945 Vector 23 Occ=2.000000D+00 E=-2.437227D+00 23946 MO Center= -2.0D-16, -4.3D-16, -1.8D-15, r^2= 2.5D-01 23947 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23948 ----- ------------ --------------- ----- ------------ --------------- 23949 28 0.975612 1 Xe dxx 33 -0.840587 1 Xe dzz 23950 22 -0.390105 1 Xe dxx 32 -0.362822 1 Xe dyz 23951 27 0.336115 1 Xe dzz 23952 23953 Vector 24 Occ=2.000000D+00 E=-7.459871D-01 23954 MO Center= 1.4D-15, -7.9D-15, -4.5D-15, r^2= 1.2D+00 23955 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23956 ----- ------------ --------------- ----- ------------ --------------- 23957 5 0.702142 1 Xe s 4 0.594025 1 Xe s 23958 6 -0.446180 1 Xe s 3 -0.284523 1 Xe s 23959 23960 Vector 25 Occ=2.000000D+00 E=-3.506641D-01 23961 MO Center= -1.8D-15, 6.4D-15, 4.1D-15, r^2= 1.7D+00 23962 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23963 ----- ------------ --------------- ----- ------------ --------------- 23964 17 0.879158 1 Xe py 14 0.521426 1 Xe py 23965 18 0.346316 1 Xe pz 11 0.235128 1 Xe py 23966 20 0.215443 1 Xe py 15 0.205399 1 Xe pz 23967 23968 Vector 26 Occ=2.000000D+00 E=-3.506641D-01 23969 MO Center= 7.7D-15, -2.8D-15, -4.2D-15, r^2= 1.7D+00 23970 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23971 ----- ------------ --------------- ----- ------------ --------------- 23972 18 0.717672 1 Xe pz 16 0.566808 1 Xe px 23973 15 0.425649 1 Xe pz 13 0.336172 1 Xe px 23974 17 -0.244888 1 Xe py 12 0.191939 1 Xe pz 23975 21 0.175870 1 Xe pz 10 0.151591 1 Xe px 23976 23977 Vector 27 Occ=2.000000D+00 E=-3.506641D-01 23978 MO Center= 1.2D-14, -5.7D-15, 1.6D-14, r^2= 1.7D+00 23979 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23980 ----- ------------ --------------- ----- ------------ --------------- 23981 16 0.756031 1 Xe px 18 -0.511181 1 Xe pz 23982 13 0.448400 1 Xe px 15 -0.303180 1 Xe pz 23983 17 0.251804 1 Xe py 10 0.202198 1 Xe px 23984 19 0.185270 1 Xe px 23985 23986 Vector 28 Occ=0.000000D+00 E= 1.882446D-01 23987 MO Center= -4.2D-14, -1.2D-13, -1.3D-14, r^2= 4.2D+00 23988 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23989 ----- ------------ --------------- ----- ------------ --------------- 23990 6 4.955574 1 Xe s 5 1.747646 1 Xe s 23991 34 -1.232141 1 Xe dxx 37 -1.232141 1 Xe dyy 23992 39 -1.232141 1 Xe dzz 4 0.721407 1 Xe s 23993 28 0.655501 1 Xe dxx 31 0.655501 1 Xe dyy 23994 33 0.655501 1 Xe dzz 3 -0.387970 1 Xe s 23995 23996 Vector 29 Occ=0.000000D+00 E= 2.278427D-01 23997 MO Center= 2.2D-14, 6.6D-15, 4.4D-14, r^2= 5.0D+00 23998 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23999 ----- ------------ --------------- ----- ------------ --------------- 24000 21 1.062537 1 Xe pz 18 -0.961811 1 Xe pz 24001 19 0.802693 1 Xe px 16 -0.726600 1 Xe px 24002 15 -0.386927 1 Xe pz 13 -0.292304 1 Xe px 24003 12 -0.165401 1 Xe pz 20 0.150105 1 Xe py 24004 24005 Vector 30 Occ=0.000000D+00 E= 2.278427D-01 24006 MO Center= 5.0D-14, 4.0D-14, -5.4D-14, r^2= 5.0D+00 24007 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24008 ----- ------------ --------------- ----- ------------ --------------- 24009 19 0.916624 1 Xe px 16 -0.829730 1 Xe px 24010 21 -0.776381 1 Xe pz 18 0.702782 1 Xe pz 24011 20 0.594026 1 Xe py 17 -0.537714 1 Xe py 24012 13 -0.333792 1 Xe px 15 0.282722 1 Xe pz 24013 14 -0.216317 1 Xe py 24014 24015 Vector 31 Occ=0.000000D+00 E= 2.278427D-01 24016 MO Center= -5.4D-14, 8.0D-14, 3.7D-15, r^2= 5.0D+00 24017 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24018 ----- ------------ --------------- ----- ------------ --------------- 24019 20 1.191820 1 Xe py 17 -1.078839 1 Xe py 24020 19 -0.557958 1 Xe px 16 0.505065 1 Xe px 24021 14 -0.434006 1 Xe py 21 0.253141 1 Xe pz 24022 18 -0.229144 1 Xe pz 13 0.203183 1 Xe px 24023 11 -0.185526 1 Xe py 24024 24025 Vector 32 Occ=0.000000D+00 E= 3.192515D-01 24026 MO Center= 2.3D-16, -6.0D-15, -1.2D-15, r^2= 1.9D+00 24027 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24028 ----- ------------ --------------- ----- ------------ --------------- 24029 37 1.030244 1 Xe dyy 39 -0.687689 1 Xe dzz 24030 31 0.350463 1 Xe dyy 34 -0.342555 1 Xe dxx 24031 33 -0.233935 1 Xe dzz 24032 24033 Vector 33 Occ=0.000000D+00 E= 3.192515D-01 24034 MO Center= -7.6D-15, 3.1D-15, 1.4D-15, r^2= 1.9D+00 24035 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24036 ----- ------------ --------------- ----- ------------ --------------- 24037 36 0.891548 1 Xe dxz 34 -0.756091 1 Xe dxx 24038 35 -0.695654 1 Xe dxy 39 0.599780 1 Xe dzz 24039 38 0.337458 1 Xe dyz 30 0.303282 1 Xe dxz 24040 28 -0.257203 1 Xe dxx 29 -0.236644 1 Xe dxy 24041 33 0.204030 1 Xe dzz 37 0.156311 1 Xe dyy 24042 24043 Vector 34 Occ=0.000000D+00 E= 3.192515D-01 24044 MO Center= 5.8D-15, 2.6D-15, 2.2D-15, r^2= 1.9D+00 24045 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24046 ----- ------------ --------------- ----- ------------ --------------- 24047 35 1.641526 1 Xe dxy 36 0.623065 1 Xe dxz 24048 29 0.558406 1 Xe dxy 38 0.318148 1 Xe dyz 24049 30 0.211951 1 Xe dxz 23 -0.198601 1 Xe dxy 24050 34 -0.186487 1 Xe dxx 39 0.156469 1 Xe dzz 24051 24052 Vector 35 Occ=0.000000D+00 E= 3.192515D-01 24053 MO Center= 7.7D-15, -2.6D-16, 3.7D-16, r^2= 1.9D+00 24054 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24055 ----- ------------ --------------- ----- ------------ --------------- 24056 36 1.211276 1 Xe dxz 38 0.672285 1 Xe dyz 24057 34 0.612104 1 Xe dxx 39 -0.490850 1 Xe dzz 24058 30 0.412046 1 Xe dxz 35 -0.352967 1 Xe dxy 24059 32 0.228694 1 Xe dyz 28 0.208222 1 Xe dxx 24060 33 -0.166975 1 Xe dzz 24061 24062 Vector 36 Occ=0.000000D+00 E= 3.192515D-01 24063 MO Center= -5.3D-16, 1.2D-15, 8.2D-15, r^2= 1.9D+00 24064 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24065 ----- ------------ --------------- ----- ------------ --------------- 24066 38 1.623794 1 Xe dyz 36 -0.808649 1 Xe dxz 24067 32 0.552374 1 Xe dyz 30 -0.275082 1 Xe dxz 24068 26 -0.196456 1 Xe dyz 24069 24070 Vector 37 Occ=0.000000D+00 E= 1.185032D+00 24071 MO Center= -3.0D-16, -7.8D-17, 1.7D-16, r^2= 2.8D+00 24072 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24073 ----- ------------ --------------- ----- ------------ --------------- 24074 6 5.831798 1 Xe s 34 -2.755990 1 Xe dxx 24075 37 -2.755990 1 Xe dyy 39 -2.755990 1 Xe dzz 24076 28 1.547042 1 Xe dxx 31 1.547042 1 Xe dyy 24077 33 1.547042 1 Xe dzz 5 -1.387365 1 Xe s 24078 4 1.330971 1 Xe s 2 -0.152115 1 Xe s 24079 24080 24081 Task times cpu: 2.4s wall: 2.4s 24082 24083 24084 NWChem Input Module 24085 ------------------- 24086 24087 24088 24089 NWChem DFT Module 24090 ----------------- 24091 24092 24093 24094 24095 Summary of "ao basis" -> "ao basis" (cartesian) 24096 ------------------------------------------------------------------------------ 24097 Tag Description Shells Functions and Types 24098 ---------------- ------------------------------ ------ --------------------- 24099 Xe user specified 14 39 6s5p3d 24100 24101 24102 Caching 1-el integrals 24103 24104 General Information 24105 ------------------- 24106 SCF calculation type: DFT 24107 Wavefunction type: closed shell. 24108 No. of atoms : 1 24109 No. of electrons : 54 24110 Alpha electrons : 27 24111 Beta electrons : 27 24112 Charge : 0 24113 Spin multiplicity: 1 24114 Use of symmetry is: off; symmetry adaption is: off 24115 Maximum number of iterations: 30 24116 AO basis - number of functions: 39 24117 number of shells: 14 24118 Convergence on energy requested: 1.00D-06 24119 Convergence on density requested: 1.00D-05 24120 Convergence on gradient requested: 5.00D-04 24121 24122 XC Information 24123 -------------- 24124 Slater Exchange Functional 1.000 local 24125 VWN V Correlation Functional 1.000 local 24126 24127 Grid Information 24128 ---------------- 24129 Grid used for XC integration: medium 24130 Radial quadrature: Mura-Knowles 24131 Angular quadrature: Lebedev. 24132 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 24133 --- ---------- --------- --------- --------- 24134 Xe 1.40 123 6.0 590 24135 Grid pruning is: on 24136 Number of quadrature shells: 123 24137 Spatial weights used: Erf1 24138 24139 Convergence Information 24140 ----------------------- 24141 Convergence aids based upon iterative change in 24142 total energy or number of iterations. 24143 Levelshifting, if invoked, occurs when the 24144 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 24145 DIIS, if invoked, will attempt to extrapolate 24146 using up to (NFOCK): 10 stored Fock matrices. 24147 24148 Damping( 0%) Levelshifting(0.5) DIIS 24149 --------------- ------------------- --------------- 24150 dE on: start ASAP start 24151 dE off: 2 iters 30 iters 30 iters 24152 24153 24154 Screening Tolerance Information 24155 ------------------------------- 24156 Density screening/tol_rho: 1.00D-10 24157 AO Gaussian exp screening on grid/accAOfunc: 14 24158 CD Gaussian exp screening on grid/accCDfunc: 20 24159 XC Gaussian exp screening on grid/accXCfunc: 20 24160 Schwarz screening/accCoul: 1.00D-08 24161 24162 ================================== 24163 === Current Density Functional === 24164 ================================== 24165 24166 0.53000000 Hartree-Fock Exchange 24167 0.27000000 Moller-Plesset 2nd Order Correlation 24168 1.00000000 B2PLYP (S Grimme, J.Chem.Phys. 124, 034108 (2006) doi:10.1063/1.2148954) 24169 24170 Superposition of Atomic Density Guess 24171 ------------------------------------- 24172 24173 Sum of atomic energies: -7231.25406038 24174 24175 Non-variational initial energy 24176 ------------------------------ 24177 24178 Total energy = -7231.254059 24179 1-e energy = -9930.471514 24180 2-e energy = 2699.217456 24181 HOMO = -0.458186 24182 LUMO = 0.296206 24183 24184 Time after variat. SCF: 151.7 24185 Time prior to 1st pass: 151.7 24186 24187 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 24188 Record size in doubles = 12289 No. of grid_pts per rec = 3070 24189 Max. records in memory = 8 Max. recs in file = 253312716 24190 24191 24192 Memory utilization after 1st SCF pass: 24193 Heap Space remaining (MW): 13.00 13002926 24194 Stack Space remaining (MW): 13.11 13106904 24195 24196 convergence iter energy DeltaE RMS-Dens Diis-err time 24197 ---------------- ----- ----------------- --------- --------- --------- ------ 24198 d= 0,ls=0.0,diis 1 -7233.2744277910 -7.23D+03 6.40D-03 8.22D-01 152.1 24199 d= 0,ls=0.0,diis 2 -7233.2760277697 -1.60D-03 1.08D-03 2.58D-04 152.5 24200 d= 0,ls=0.0,diis 3 -7233.2760641456 -3.64D-05 3.40D-04 4.78D-05 152.9 24201 d= 0,ls=0.0,diis 4 -7233.2760696693 -5.52D-06 2.28D-05 1.08D-07 153.2 24202 d= 0,ls=0.0,diis 5 -7233.2760696908 -2.15D-08 2.45D-06 6.66D-10 153.6 24203 24204 24205 Total DFT energy = -7233.276069690771 24206 One electron energy = -9931.263516265957 24207 Coulomb energy = 2878.868287023754 24208 Exchange-Corr. energy = -180.880840448567 24209 Nuclear repulsion energy = 0.000000000000 24210 24211 Numeric. integr. density = 54.000000036116 24212 24213 Total iterative time = 1.9s 24214 24215 24216 24217 DFT Final Molecular Orbital Analysis 24218 ------------------------------------ 24219 24220 Vector 17 Occ=2.000000D+00 E=-5.585271D+00 24221 MO Center= -3.6D-16, -5.9D-16, -1.2D-16, r^2= 1.9D-01 24222 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24223 ----- ------------ --------------- ----- ------------ --------------- 24224 14 1.036492 1 Xe py 11 0.636561 1 Xe py 24225 13 0.571741 1 Xe px 10 0.351134 1 Xe px 24226 8 -0.186568 1 Xe py 24227 24228 Vector 18 Occ=2.000000D+00 E=-5.585271D+00 24229 MO Center= 1.2D-16, 8.3D-16, -6.0D-16, r^2= 1.9D-01 24230 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24231 ----- ------------ --------------- ----- ------------ --------------- 24232 13 1.040176 1 Xe px 10 0.638823 1 Xe px 24233 14 -0.576635 1 Xe py 11 -0.354140 1 Xe py 24234 7 -0.187231 1 Xe px 24235 24236 Vector 19 Occ=2.000000D+00 E=-2.559880D+00 24237 MO Center= -2.6D-16, -6.1D-16, 2.9D-17, r^2= 2.5D-01 24238 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24239 ----- ------------ --------------- ----- ------------ --------------- 24240 31 0.951998 1 Xe dyy 28 -0.839045 1 Xe dxx 24241 30 0.449319 1 Xe dxz 25 -0.380169 1 Xe dyy 24242 22 0.335063 1 Xe dxx 29 -0.185032 1 Xe dxy 24243 24 -0.179431 1 Xe dxz 24244 24245 Vector 20 Occ=2.000000D+00 E=-2.559880D+00 24246 MO Center= -4.8D-16, 3.7D-16, -3.9D-15, r^2= 2.5D-01 24247 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24248 ----- ------------ --------------- ----- ------------ --------------- 24249 33 1.063557 1 Xe dzz 28 -0.607736 1 Xe dxx 24250 31 -0.455821 1 Xe dyy 27 -0.424719 1 Xe dzz 24251 22 0.242692 1 Xe dxx 32 -0.205771 1 Xe dyz 24252 25 0.182027 1 Xe dyy 30 0.162557 1 Xe dxz 24253 24254 Vector 21 Occ=2.000000D+00 E=-2.559880D+00 24255 MO Center= -3.6D-16, -3.5D-16, -8.8D-17, r^2= 2.5D-01 24256 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24257 ----- ------------ --------------- ----- ------------ --------------- 24258 32 1.166453 1 Xe dyz 30 1.134891 1 Xe dxz 24259 29 0.901383 1 Xe dxy 26 -0.465810 1 Xe dyz 24260 24 -0.453206 1 Xe dxz 23 -0.359957 1 Xe dxy 24261 24262 Vector 22 Occ=2.000000D+00 E=-2.559880D+00 24263 MO Center= 2.7D-17, -3.3D-16, 6.9D-17, r^2= 2.5D-01 24264 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24265 ----- ------------ --------------- ----- ------------ --------------- 24266 29 1.619007 1 Xe dxy 32 -0.758243 1 Xe dyz 24267 23 -0.646532 1 Xe dxy 30 -0.471036 1 Xe dxz 24268 26 0.302796 1 Xe dyz 24 0.188103 1 Xe dxz 24269 24270 Vector 23 Occ=2.000000D+00 E=-2.559880D+00 24271 MO Center= -1.6D-16, 1.9D-17, -4.4D-16, r^2= 2.5D-01 24272 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24273 ----- ------------ --------------- ----- ------------ --------------- 24274 30 1.321914 1 Xe dxz 32 -1.226517 1 Xe dyz 24275 24 -0.527891 1 Xe dxz 26 0.489796 1 Xe dyz 24276 28 0.268488 1 Xe dxx 24277 24278 Vector 24 Occ=2.000000D+00 E=-8.202338D-01 24279 MO Center= 2.1D-15, -6.1D-16, -2.4D-15, r^2= 1.2D+00 24280 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24281 ----- ------------ --------------- ----- ------------ --------------- 24282 5 0.695235 1 Xe s 4 0.568419 1 Xe s 24283 6 -0.475758 1 Xe s 3 -0.280513 1 Xe s 24284 24285 Vector 25 Occ=2.000000D+00 E=-3.899691D-01 24286 MO Center= 2.4D-15, 3.3D-15, -2.5D-14, r^2= 1.8D+00 24287 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24288 ----- ------------ --------------- ----- ------------ --------------- 24289 18 0.927948 1 Xe pz 15 0.552460 1 Xe pz 24290 12 0.248961 1 Xe pz 21 0.239554 1 Xe pz 24291 24292 Vector 26 Occ=2.000000D+00 E=-3.899691D-01 24293 MO Center= -1.1D-15, -1.4D-15, -1.8D-15, r^2= 1.8D+00 24294 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24295 ----- ------------ --------------- ----- ------------ --------------- 24296 17 0.876021 1 Xe py 14 0.521545 1 Xe py 24297 16 0.308844 1 Xe px 11 0.235030 1 Xe py 24298 20 0.226149 1 Xe py 13 0.183872 1 Xe px 24299 24300 Vector 27 Occ=2.000000D+00 E=-3.899691D-01 24301 MO Center= -4.9D-15, 1.0D-15, 1.8D-15, r^2= 1.8D+00 24302 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24303 ----- ------------ --------------- ----- ------------ --------------- 24304 16 0.881492 1 Xe px 13 0.524802 1 Xe px 24305 17 -0.316801 1 Xe py 10 0.236497 1 Xe px 24306 19 0.227562 1 Xe px 14 -0.188610 1 Xe py 24307 24308 Vector 28 Occ=0.000000D+00 E= 2.195071D-01 24309 MO Center= 7.0D-14, -6.0D-14, 1.1D-14, r^2= 4.2D+00 24310 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24311 ----- ------------ --------------- ----- ------------ --------------- 24312 6 5.063928 1 Xe s 5 1.724184 1 Xe s 24313 34 -1.285382 1 Xe dxx 37 -1.285382 1 Xe dyy 24314 39 -1.285382 1 Xe dzz 4 0.755168 1 Xe s 24315 28 0.687284 1 Xe dxx 31 0.687284 1 Xe dyy 24316 33 0.687284 1 Xe dzz 3 -0.388207 1 Xe s 24317 24318 Vector 29 Occ=0.000000D+00 E= 2.593141D-01 24319 MO Center= -7.6D-15, 2.5D-14, 9.8D-15, r^2= 5.0D+00 24320 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24321 ----- ------------ --------------- ----- ------------ --------------- 24322 21 -1.073119 1 Xe pz 18 0.978351 1 Xe pz 24323 20 -0.794913 1 Xe py 17 0.724713 1 Xe py 24324 15 0.394700 1 Xe pz 14 0.292374 1 Xe py 24325 12 0.168601 1 Xe pz 24326 24327 Vector 30 Occ=0.000000D+00 E= 2.593141D-01 24328 MO Center= -7.0D-14, 7.1D-16, -7.5D-15, r^2= 5.0D+00 24329 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24330 ----- ------------ --------------- ----- ------------ --------------- 24331 19 -1.331044 1 Xe px 16 1.213497 1 Xe px 24332 13 0.489566 1 Xe px 10 0.209125 1 Xe px 24333 24334 Vector 31 Occ=0.000000D+00 E= 2.593141D-01 24335 MO Center= 2.0D-15, 2.3D-14, -1.6D-14, r^2= 5.0D+00 24336 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24337 ----- ------------ --------------- ----- ------------ --------------- 24338 20 -1.076062 1 Xe py 17 0.981033 1 Xe py 24339 21 0.788270 1 Xe pz 18 -0.718657 1 Xe pz 24340 14 0.395782 1 Xe py 15 -0.289931 1 Xe pz 24341 11 0.169064 1 Xe py 24342 24343 Vector 32 Occ=0.000000D+00 E= 3.771581D-01 24344 MO Center= 6.9D-15, 1.0D-14, 2.9D-14, r^2= 1.9D+00 24345 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24346 ----- ------------ --------------- ----- ------------ --------------- 24347 34 1.020003 1 Xe dxx 39 -0.721793 1 Xe dzz 24348 28 0.347478 1 Xe dxx 37 -0.298210 1 Xe dyy 24349 33 -0.245889 1 Xe dzz 24350 24351 Vector 33 Occ=0.000000D+00 E= 3.771581D-01 24352 MO Center= 4.8D-16, -1.9D-15, 3.7D-15, r^2= 1.9D+00 24353 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24354 ----- ------------ --------------- ----- ------------ --------------- 24355 37 1.005167 1 Xe dyy 39 -0.760878 1 Xe dzz 24356 31 0.342424 1 Xe dyy 33 -0.259204 1 Xe dzz 24357 34 -0.244289 1 Xe dxx 24358 24359 Vector 34 Occ=0.000000D+00 E= 3.771581D-01 24360 MO Center= 4.5D-16, 2.0D-15, -1.0D-15, r^2= 1.9D+00 24361 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24362 ----- ------------ --------------- ----- ------------ --------------- 24363 35 1.350643 1 Xe dxy 36 -1.020031 1 Xe dxz 24364 38 0.659680 1 Xe dyz 29 0.460116 1 Xe dxy 24365 30 -0.347488 1 Xe dxz 32 0.224729 1 Xe dyz 24366 23 -0.163459 1 Xe dxy 24367 24368 Vector 35 Occ=0.000000D+00 E= 3.771581D-01 24369 MO Center= -6.9D-16, -7.8D-16, 8.3D-16, r^2= 1.9D+00 24370 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24371 ----- ------------ --------------- ----- ------------ --------------- 24372 38 1.269766 1 Xe dyz 36 1.257849 1 Xe dxz 24373 32 0.432564 1 Xe dyz 30 0.428504 1 Xe dxz 24374 35 0.329182 1 Xe dxy 26 -0.153671 1 Xe dyz 24375 24 -0.152228 1 Xe dxz 24376 24377 Vector 36 Occ=0.000000D+00 E= 3.771581D-01 24378 MO Center= 1.5D-15, -5.1D-16, -7.3D-16, r^2= 1.9D+00 24379 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24380 ----- ------------ --------------- ----- ------------ --------------- 24381 35 1.169997 1 Xe dxy 38 -1.118461 1 Xe dyz 24382 36 0.824826 1 Xe dxz 29 0.398576 1 Xe dxy 24383 32 -0.381019 1 Xe dyz 30 0.280988 1 Xe dxz 24384 24385 Vector 37 Occ=0.000000D+00 E= 1.259546D+00 24386 MO Center= -3.5D-16, 8.9D-16, -1.1D-16, r^2= 2.7D+00 24387 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24388 ----- ------------ --------------- ----- ------------ --------------- 24389 6 5.762841 1 Xe s 34 -2.748842 1 Xe dxx 24390 37 -2.748842 1 Xe dyy 39 -2.748842 1 Xe dzz 24391 28 1.592814 1 Xe dxx 31 1.592814 1 Xe dyy 24392 33 1.592814 1 Xe dzz 5 -1.464938 1 Xe s 24393 4 1.422945 1 Xe s 2 -0.150223 1 Xe s 24394 24395 24396 Task times cpu: 2.3s wall: 2.3s 24397 24398 24399 NWChem Input Module 24400 ------------------- 24401 24402 24403 24404 NWChem DFT Module 24405 ----------------- 24406 24407 24408 24409 24410 Summary of "ao basis" -> "ao basis" (cartesian) 24411 ------------------------------------------------------------------------------ 24412 Tag Description Shells Functions and Types 24413 ---------------- ------------------------------ ------ --------------------- 24414 Xe user specified 14 39 6s5p3d 24415 24416 24417 Caching 1-el integrals 24418 24419 General Information 24420 ------------------- 24421 SCF calculation type: DFT 24422 Wavefunction type: closed shell. 24423 No. of atoms : 1 24424 No. of electrons : 54 24425 Alpha electrons : 27 24426 Beta electrons : 27 24427 Charge : 0 24428 Spin multiplicity: 1 24429 Use of symmetry is: off; symmetry adaption is: off 24430 Maximum number of iterations: 30 24431 AO basis - number of functions: 39 24432 number of shells: 14 24433 Convergence on energy requested: 1.00D-06 24434 Convergence on density requested: 1.00D-05 24435 Convergence on gradient requested: 5.00D-04 24436 24437 XC Information 24438 -------------- 24439 Slater Exchange Functional 1.000 local 24440 VWN V Correlation Functional 1.000 local 24441 24442 Grid Information 24443 ---------------- 24444 Grid used for XC integration: medium 24445 Radial quadrature: Mura-Knowles 24446 Angular quadrature: Lebedev. 24447 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 24448 --- ---------- --------- --------- --------- 24449 Xe 1.40 123 6.0 590 24450 Grid pruning is: on 24451 Number of quadrature shells: 123 24452 Spatial weights used: Erf1 24453 24454 Convergence Information 24455 ----------------------- 24456 Convergence aids based upon iterative change in 24457 total energy or number of iterations. 24458 Levelshifting, if invoked, occurs when the 24459 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 24460 DIIS, if invoked, will attempt to extrapolate 24461 using up to (NFOCK): 10 stored Fock matrices. 24462 24463 Damping( 0%) Levelshifting(0.5) DIIS 24464 --------------- ------------------- --------------- 24465 dE on: start ASAP start 24466 dE off: 2 iters 30 iters 30 iters 24467 24468 24469 Screening Tolerance Information 24470 ------------------------------- 24471 Density screening/tol_rho: 1.00D-10 24472 AO Gaussian exp screening on grid/accAOfunc: 14 24473 CD Gaussian exp screening on grid/accCDfunc: 20 24474 XC Gaussian exp screening on grid/accXCfunc: 20 24475 Schwarz screening/accCoul: 1.00D-08 24476 24477 ================================== 24478 === Current Density Functional === 24479 ================================== 24480 24481 0.20000000 Hartree-Fock Exchange 24482 1.00000000 B3LYP (PJ Stephens, FJ Devlin, CF Chabalowski, MJ Frisch, J.Phys.Chem. 98, 11623 (1994) doi:10.1021/j100096a001) 24483 24484 Superposition of Atomic Density Guess 24485 ------------------------------------- 24486 24487 Sum of atomic energies: -7231.25406038 24488 24489 Non-variational initial energy 24490 ------------------------------ 24491 24492 Total energy = -7231.254059 24493 1-e energy = -9930.471514 24494 2-e energy = 2699.217456 24495 HOMO = -0.458186 24496 LUMO = 0.296206 24497 24498 Time after variat. SCF: 154.0 24499 Time prior to 1st pass: 154.0 24500 24501 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 24502 Record size in doubles = 12289 No. of grid_pts per rec = 3070 24503 Max. records in memory = 8 Max. recs in file = 253312716 24504 24505 24506 Memory utilization after 1st SCF pass: 24507 Heap Space remaining (MW): 13.00 13002926 24508 Stack Space remaining (MW): 13.11 13106904 24509 24510 convergence iter energy DeltaE RMS-Dens Diis-err time 24511 ---------------- ----- ----------------- --------- --------- --------- ------ 24512 d= 0,ls=0.0,diis 1 -7234.0271245201 -7.23D+03 1.20D-02 2.80D+00 154.4 24513 d= 0,ls=0.0,diis 2 -7234.0318844658 -4.76D-03 3.13D-03 1.44D-03 154.8 24514 d= 0,ls=0.0,diis 3 -7234.0320236071 -1.39D-04 1.24D-03 5.52D-04 155.2 24515 d= 0,ls=0.0,diis 4 -7234.0321058840 -8.23D-05 2.00D-05 9.96D-08 155.6 24516 d= 0,ls=0.0,diis 5 -7234.0321058966 -1.26D-08 2.82D-06 1.49D-09 155.9 24517 24518 24519 Total DFT energy = -7234.032105896595 24520 One electron energy = -9931.442824428339 24521 Coulomb energy = 2879.037340766680 24522 Exchange-Corr. energy = -181.626622234935 24523 Nuclear repulsion energy = 0.000000000000 24524 24525 Numeric. integr. density = 54.000000035633 24526 24527 Total iterative time = 1.9s 24528 24529 24530 24531 DFT Final Molecular Orbital Analysis 24532 ------------------------------------ 24533 24534 Vector 17 Occ=2.000000D+00 E=-5.280385D+00 24535 MO Center= -2.2D-16, -3.7D-16, -4.8D-16, r^2= 1.9D-01 24536 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24537 ----- ------------ --------------- ----- ------------ --------------- 24538 14 0.993371 1 Xe py 11 0.611298 1 Xe py 24539 15 0.555922 1 Xe pz 12 0.342102 1 Xe pz 24540 13 0.342833 1 Xe px 10 0.210971 1 Xe px 24541 8 -0.179310 1 Xe py 24542 24543 Vector 18 Occ=2.000000D+00 E=-5.280385D+00 24544 MO Center= 5.8D-16, -8.6D-16, 1.2D-15, r^2= 1.9D-01 24545 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24546 ----- ------------ --------------- ----- ------------ --------------- 24547 15 1.046280 1 Xe pz 12 0.643857 1 Xe pz 24548 14 -0.559407 1 Xe py 11 -0.344246 1 Xe py 24549 9 -0.188860 1 Xe pz 24550 24551 Vector 19 Occ=2.000000D+00 E=-2.401442D+00 24552 MO Center= 1.7D-17, 7.1D-17, 1.6D-16, r^2= 2.5D-01 24553 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24554 ----- ------------ --------------- ----- ------------ --------------- 24555 33 1.037523 1 Xe dzz 28 -0.761952 1 Xe dxx 24556 27 -0.415474 1 Xe dzz 22 0.305122 1 Xe dxx 24557 31 -0.275572 1 Xe dyy 24558 24559 Vector 20 Occ=2.000000D+00 E=-2.401442D+00 24560 MO Center= -4.8D-19, 9.3D-17, 2.2D-17, r^2= 2.5D-01 24561 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24562 ----- ------------ --------------- ----- ------------ --------------- 24563 29 1.775709 1 Xe dxy 23 -0.711079 1 Xe dxy 24564 32 0.541569 1 Xe dyz 26 -0.216870 1 Xe dyz 24565 24566 Vector 21 Occ=2.000000D+00 E=-2.401442D+00 24567 MO Center= 5.0D-17, -4.0D-16, 7.2D-17, r^2= 2.5D-01 24568 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24569 ----- ------------ --------------- ----- ------------ --------------- 24570 32 -0.927028 1 Xe dyz 31 0.863748 1 Xe dyy 24571 28 -0.661216 1 Xe dxx 29 0.417718 1 Xe dxy 24572 26 0.371226 1 Xe dyz 25 -0.345886 1 Xe dyy 24573 22 0.264782 1 Xe dxx 33 -0.202532 1 Xe dzz 24574 23 -0.167274 1 Xe dxy 24575 24576 Vector 22 Occ=2.000000D+00 E=-2.401442D+00 24577 MO Center= 8.6D-17, -1.4D-16, 6.7D-17, r^2= 2.5D-01 24578 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24579 ----- ------------ --------------- ----- ------------ --------------- 24580 32 1.522940 1 Xe dyz 26 -0.609858 1 Xe dyz 24581 31 0.573181 1 Xe dyy 28 -0.377605 1 Xe dxx 24582 29 -0.367027 1 Xe dxy 25 -0.229529 1 Xe dyy 24583 33 -0.195576 1 Xe dzz 22 0.151211 1 Xe dxx 24584 24585 Vector 23 Occ=2.000000D+00 E=-2.401442D+00 24586 MO Center= -2.9D-16, -3.6D-17, 5.3D-16, r^2= 2.5D-01 24587 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24588 ----- ------------ --------------- ----- ------------ --------------- 24589 30 1.861958 1 Xe dxz 24 -0.745616 1 Xe dxz 24590 24591 Vector 24 Occ=2.000000D+00 E=-7.295370D-01 24592 MO Center= 4.9D-15, 1.3D-14, -1.5D-14, r^2= 1.2D+00 24593 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24594 ----- ------------ --------------- ----- ------------ --------------- 24595 5 0.699800 1 Xe s 4 0.609975 1 Xe s 24596 6 -0.457349 1 Xe s 3 -0.286194 1 Xe s 24597 24598 Vector 25 Occ=2.000000D+00 E=-3.413150D-01 24599 MO Center= -3.3D-15, 9.2D-15, -5.0D-16, r^2= 1.8D+00 24600 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24601 ----- ------------ --------------- ----- ------------ --------------- 24602 18 0.783651 1 Xe pz 15 0.466970 1 Xe pz 24603 16 -0.438057 1 Xe px 17 0.275429 1 Xe py 24604 13 -0.261034 1 Xe px 12 0.210976 1 Xe pz 24605 21 0.200638 1 Xe pz 14 0.164126 1 Xe py 24606 24607 Vector 26 Occ=2.000000D+00 E=-3.413150D-01 24608 MO Center= -5.2D-15, -8.6D-15, -2.2D-15, r^2= 1.8D+00 24609 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24610 ----- ------------ --------------- ----- ------------ --------------- 24611 17 0.788130 1 Xe py 16 0.510533 1 Xe px 24612 14 0.469639 1 Xe py 13 0.304222 1 Xe px 24613 11 0.212182 1 Xe py 20 0.201785 1 Xe py 24614 24615 Vector 27 Occ=2.000000D+00 E=-3.413150D-01 24616 MO Center= 5.4D-15, 4.6D-15, 9.8D-16, r^2= 1.8D+00 24617 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24618 ----- ------------ --------------- ----- ------------ --------------- 24619 16 0.655230 1 Xe px 18 0.517383 1 Xe pz 24620 17 -0.429945 1 Xe py 13 0.390445 1 Xe px 24621 15 0.308303 1 Xe pz 14 -0.256200 1 Xe py 24622 10 0.176402 1 Xe px 19 0.167759 1 Xe px 24623 24624 Vector 28 Occ=0.000000D+00 E= 1.667400D-01 24625 MO Center= -6.4D-15, 5.9D-14, -2.1D-13, r^2= 4.2D+00 24626 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24627 ----- ------------ --------------- ----- ------------ --------------- 24628 6 4.964945 1 Xe s 5 1.739656 1 Xe s 24629 34 -1.237182 1 Xe dxx 37 -1.237182 1 Xe dyy 24630 39 -1.237182 1 Xe dzz 4 0.738964 1 Xe s 24631 28 0.665699 1 Xe dxx 31 0.665699 1 Xe dyy 24632 33 0.665699 1 Xe dzz 3 -0.388574 1 Xe s 24633 24634 Vector 29 Occ=0.000000D+00 E= 2.064561D-01 24635 MO Center= -3.4D-14, 3.0D-14, 3.1D-14, r^2= 5.0D+00 24636 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24637 ----- ------------ --------------- ----- ------------ --------------- 24638 19 -0.852357 1 Xe px 20 0.813466 1 Xe py 24639 16 0.776194 1 Xe px 17 -0.740778 1 Xe py 24640 21 0.635305 1 Xe pz 18 -0.578536 1 Xe pz 24641 13 0.313464 1 Xe px 14 -0.299161 1 Xe py 24642 15 -0.233640 1 Xe pz 24643 24644 Vector 30 Occ=0.000000D+00 E= 2.064561D-01 24645 MO Center= 7.5D-14, -5.1D-14, 1.8D-13, r^2= 5.0D+00 24646 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24647 ----- ------------ --------------- ----- ------------ --------------- 24648 21 -1.173283 1 Xe pz 18 1.068443 1 Xe pz 24649 19 -0.542308 1 Xe px 16 0.493849 1 Xe px 24650 15 0.431488 1 Xe pz 20 0.348082 1 Xe py 24651 17 -0.316978 1 Xe py 13 0.199440 1 Xe px 24652 12 0.184803 1 Xe pz 24653 24654 Vector 31 Occ=0.000000D+00 E= 2.064561D-01 24655 MO Center= -4.0D-14, -4.8D-14, 9.4D-15, r^2= 5.0D+00 24656 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24657 ----- ------------ --------------- ----- ------------ --------------- 24658 20 -1.004472 1 Xe py 17 0.914717 1 Xe py 24659 19 -0.878203 1 Xe px 16 0.799731 1 Xe px 24660 14 0.369406 1 Xe py 13 0.322969 1 Xe px 24661 11 0.158214 1 Xe py 24662 24663 Vector 32 Occ=0.000000D+00 E= 3.064127D-01 24664 MO Center= 7.2D-16, -9.2D-16, -6.6D-16, r^2= 1.9D+00 24665 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24666 ----- ------------ --------------- ----- ------------ --------------- 24667 35 1.062581 1 Xe dxy 37 0.792718 1 Xe dyy 24668 39 -0.580001 1 Xe dzz 29 0.362831 1 Xe dxy 24669 36 0.323637 1 Xe dxz 31 0.270683 1 Xe dyy 24670 38 0.224350 1 Xe dyz 34 -0.212717 1 Xe dxx 24671 33 -0.198048 1 Xe dzz 24672 24673 Vector 33 Occ=0.000000D+00 E= 3.064127D-01 24674 MO Center= 6.4D-15, -7.1D-15, 8.6D-15, r^2= 1.9D+00 24675 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24676 ----- ------------ --------------- ----- ------------ --------------- 24677 38 -1.181123 1 Xe dyz 36 1.111123 1 Xe dxz 24678 35 -0.600912 1 Xe dxy 32 -0.403308 1 Xe dyz 24679 30 0.379406 1 Xe dxz 39 -0.323100 1 Xe dzz 24680 29 -0.205188 1 Xe dxy 34 0.170646 1 Xe dxx 24681 37 0.152454 1 Xe dyy 24682 24683 Vector 34 Occ=0.000000D+00 E= 3.064127D-01 24684 MO Center= -4.6D-16, -2.5D-15, -5.4D-16, r^2= 1.9D+00 24685 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24686 ----- ------------ --------------- ----- ------------ --------------- 24687 35 1.178052 1 Xe dxy 34 0.681349 1 Xe dxx 24688 37 -0.595894 1 Xe dyy 38 -0.513005 1 Xe dyz 24689 29 0.402260 1 Xe dxy 28 0.232655 1 Xe dxx 24690 31 -0.203475 1 Xe dyy 32 -0.175172 1 Xe dyz 24691 24692 Vector 35 Occ=0.000000D+00 E= 3.064127D-01 24693 MO Center= -2.4D-15, -3.6D-16, 3.2D-15, r^2= 1.9D+00 24694 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24695 ----- ------------ --------------- ----- ------------ --------------- 24696 38 0.779567 1 Xe dyz 34 0.750074 1 Xe dxx 24697 39 -0.753102 1 Xe dzz 35 -0.634933 1 Xe dxy 24698 32 0.266192 1 Xe dyz 28 0.256122 1 Xe dxx 24699 33 -0.257155 1 Xe dzz 29 -0.216805 1 Xe dxy 24700 36 -0.183910 1 Xe dxz 24701 24702 Vector 36 Occ=0.000000D+00 E= 3.064127D-01 24703 MO Center= -1.7D-15, 2.9D-16, -1.3D-15, r^2= 1.9D+00 24704 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24705 ----- ------------ --------------- ----- ------------ --------------- 24706 36 1.389634 1 Xe dxz 38 0.993966 1 Xe dyz 24707 30 0.474507 1 Xe dxz 32 0.339401 1 Xe dyz 24708 37 -0.307693 1 Xe dyy 39 0.293528 1 Xe dzz 24709 24 -0.169038 1 Xe dxz 35 0.152096 1 Xe dxy 24710 24711 Vector 37 Occ=0.000000D+00 E= 1.165718D+00 24712 MO Center= 5.2D-16, 1.1D-15, -4.3D-16, r^2= 2.8D+00 24713 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24714 ----- ------------ --------------- ----- ------------ --------------- 24715 6 5.820258 1 Xe s 34 -2.751177 1 Xe dxx 24716 37 -2.751177 1 Xe dyy 39 -2.751177 1 Xe dzz 24717 28 1.533633 1 Xe dxx 31 1.533633 1 Xe dyy 24718 33 1.533633 1 Xe dzz 5 -1.377453 1 Xe s 24719 4 1.308143 1 Xe s 2 -0.152529 1 Xe s 24720 24721 24722 Task times cpu: 2.3s wall: 2.3s 24723 24724 24725 NWChem Input Module 24726 ------------------- 24727 24728 24729 24730 NWChem DFT Module 24731 ----------------- 24732 24733 24734 24735 24736 Summary of "ao basis" -> "ao basis" (cartesian) 24737 ------------------------------------------------------------------------------ 24738 Tag Description Shells Functions and Types 24739 ---------------- ------------------------------ ------ --------------------- 24740 Xe user specified 14 39 6s5p3d 24741 24742 24743 Caching 1-el integrals 24744 24745 General Information 24746 ------------------- 24747 SCF calculation type: DFT 24748 Wavefunction type: closed shell. 24749 No. of atoms : 1 24750 No. of electrons : 54 24751 Alpha electrons : 27 24752 Beta electrons : 27 24753 Charge : 0 24754 Spin multiplicity: 1 24755 Use of symmetry is: off; symmetry adaption is: off 24756 Maximum number of iterations: 30 24757 AO basis - number of functions: 39 24758 number of shells: 14 24759 Convergence on energy requested: 1.00D-06 24760 Convergence on density requested: 1.00D-05 24761 Convergence on gradient requested: 5.00D-04 24762 24763 XC Information 24764 -------------- 24765 Slater Exchange Functional 1.000 local 24766 VWN V Correlation Functional 1.000 local 24767 24768 Grid Information 24769 ---------------- 24770 Grid used for XC integration: medium 24771 Radial quadrature: Mura-Knowles 24772 Angular quadrature: Lebedev. 24773 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 24774 --- ---------- --------- --------- --------- 24775 Xe 1.40 123 6.0 590 24776 Grid pruning is: on 24777 Number of quadrature shells: 123 24778 Spatial weights used: Erf1 24779 24780 Convergence Information 24781 ----------------------- 24782 Convergence aids based upon iterative change in 24783 total energy or number of iterations. 24784 Levelshifting, if invoked, occurs when the 24785 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 24786 DIIS, if invoked, will attempt to extrapolate 24787 using up to (NFOCK): 10 stored Fock matrices. 24788 24789 Damping( 0%) Levelshifting(0.5) DIIS 24790 --------------- ------------------- --------------- 24791 dE on: start ASAP start 24792 dE off: 2 iters 30 iters 30 iters 24793 24794 24795 Screening Tolerance Information 24796 ------------------------------- 24797 Density screening/tol_rho: 1.00D-10 24798 AO Gaussian exp screening on grid/accAOfunc: 14 24799 CD Gaussian exp screening on grid/accCDfunc: 20 24800 XC Gaussian exp screening on grid/accXCfunc: 20 24801 Schwarz screening/accCoul: 1.00D-08 24802 24803 ================================== 24804 === Current Density Functional === 24805 ================================== 24806 24807 0.20000000 Hartree-Fock Exchange 24808 1.00000000 B3P86 (unpublished analog of B3LYP) 24809 24810 Superposition of Atomic Density Guess 24811 ------------------------------------- 24812 24813 Sum of atomic energies: -7231.25406038 24814 24815 Non-variational initial energy 24816 ------------------------------ 24817 24818 Total energy = -7231.254059 24819 1-e energy = -9930.471514 24820 2-e energy = 2699.217456 24821 HOMO = -0.458186 24822 LUMO = 0.296206 24823 24824 Time after variat. SCF: 156.3 24825 Time prior to 1st pass: 156.3 24826 24827 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 24828 Record size in doubles = 12289 No. of grid_pts per rec = 3070 24829 Max. records in memory = 8 Max. recs in file = 253312716 24830 24831 24832 Memory utilization after 1st SCF pass: 24833 Heap Space remaining (MW): 13.00 13002926 24834 Stack Space remaining (MW): 13.11 13106904 24835 24836 convergence iter energy DeltaE RMS-Dens Diis-err time 24837 ---------------- ----- ----------------- --------- --------- --------- ------ 24838 d= 0,ls=0.0,diis 1 -7235.4279062172 -7.24D+03 1.32D-02 2.51D+00 156.7 24839 d= 0,ls=0.0,diis 2 -7235.4325954162 -4.69D-03 3.99D-03 2.34D-03 157.1 24840 d= 0,ls=0.0,diis 3 -7235.4328518351 -2.56D-04 1.47D-03 8.63D-04 157.5 24841 d= 0,ls=0.0,diis 4 -7235.4329708204 -1.19D-04 3.43D-05 3.46D-07 157.9 24842 d= 0,ls=0.0,diis 5 -7235.4329708828 -6.24D-08 2.05D-06 7.06D-10 158.2 24843 24844 24845 Total DFT energy = -7235.432970882803 24846 One electron energy = -9931.960491922135 24847 Coulomb energy = 2879.571479820426 24848 Exchange-Corr. energy = -183.043958781094 24849 Nuclear repulsion energy = 0.000000000000 24850 24851 Numeric. integr. density = 54.000000033465 24852 24853 Total iterative time = 1.9s 24854 24855 24856 24857 DFT Final Molecular Orbital Analysis 24858 ------------------------------------ 24859 24860 Vector 17 Occ=2.000000D+00 E=-5.305819D+00 24861 MO Center= -2.7D-16, -7.6D-16, 3.5D-16, r^2= 1.9D-01 24862 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24863 ----- ------------ --------------- ----- ------------ --------------- 24864 15 1.056083 1 Xe pz 12 0.649740 1 Xe pz 24865 14 -0.428253 1 Xe py 13 0.339293 1 Xe px 24866 11 -0.263477 1 Xe py 10 0.208745 1 Xe px 24867 9 -0.190569 1 Xe pz 24868 24869 Vector 18 Occ=2.000000D+00 E=-5.305819D+00 24870 MO Center= 1.0D-15, -6.7D-16, -2.9D-16, r^2= 1.9D-01 24871 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24872 ----- ------------ --------------- ----- ------------ --------------- 24873 13 1.099212 1 Xe px 10 0.676274 1 Xe px 24874 15 -0.421196 1 Xe pz 12 -0.259135 1 Xe pz 24875 7 -0.198352 1 Xe px 14 -0.167805 1 Xe py 24876 24877 Vector 19 Occ=2.000000D+00 E=-2.425040D+00 24878 MO Center= -2.7D-18, 2.0D-16, 3.8D-18, r^2= 2.5D-01 24879 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24880 ----- ------------ --------------- ----- ------------ --------------- 24881 31 1.043958 1 Xe dyy 33 -0.707075 1 Xe dzz 24882 25 -0.418002 1 Xe dyy 28 -0.336883 1 Xe dxx 24883 27 0.283114 1 Xe dzz 30 0.274404 1 Xe dxz 24884 24885 Vector 20 Occ=2.000000D+00 E=-2.425040D+00 24886 MO Center= -4.2D-17, 1.5D-16, 3.7D-17, r^2= 2.5D-01 24887 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24888 ----- ------------ --------------- ----- ------------ --------------- 24889 29 1.618418 1 Xe dxy 30 0.834110 1 Xe dxz 24890 23 -0.648016 1 Xe dxy 24 -0.333978 1 Xe dxz 24891 32 0.323288 1 Xe dyz 24892 24893 Vector 21 Occ=2.000000D+00 E=-2.425040D+00 24894 MO Center= 4.3D-16, 3.5D-16, -4.4D-16, r^2= 2.5D-01 24895 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24896 ----- ------------ --------------- ----- ------------ --------------- 24897 30 1.404415 1 Xe dxz 29 -0.927743 1 Xe dxy 24898 32 0.593108 1 Xe dyz 24 -0.562329 1 Xe dxz 24899 23 0.371469 1 Xe dxy 28 0.313426 1 Xe dxx 24900 26 -0.237481 1 Xe dyz 31 -0.190268 1 Xe dyy 24901 24902 Vector 22 Occ=2.000000D+00 E=-2.425040D+00 24903 MO Center= 4.3D-17, 1.0D-17, -1.4D-16, r^2= 2.5D-01 24904 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24905 ----- ------------ --------------- ----- ------------ --------------- 24906 28 0.962666 1 Xe dxx 33 -0.800590 1 Xe dzz 24907 30 -0.515131 1 Xe dxz 22 -0.385452 1 Xe dxx 24908 27 0.320557 1 Xe dzz 24 0.206259 1 Xe dxz 24909 32 -0.170893 1 Xe dyz 31 -0.162075 1 Xe dyy 24910 24911 Vector 23 Occ=2.000000D+00 E=-2.425040D+00 24912 MO Center= 3.1D-17, -1.2D-16, -4.1D-16, r^2= 2.5D-01 24913 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24914 ----- ------------ --------------- ----- ------------ --------------- 24915 32 1.731603 1 Xe dyz 26 -0.693335 1 Xe dyz 24916 30 -0.689419 1 Xe dxz 24 0.276044 1 Xe dxz 24917 24918 Vector 24 Occ=2.000000D+00 E=-7.525902D-01 24919 MO Center= -1.0D-14, -5.8D-15, 2.9D-16, r^2= 1.2D+00 24920 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24921 ----- ------------ --------------- ----- ------------ --------------- 24922 5 0.697896 1 Xe s 4 0.611963 1 Xe s 24923 6 -0.443933 1 Xe s 3 -0.285972 1 Xe s 24924 24925 Vector 25 Occ=2.000000D+00 E=-3.645468D-01 24926 MO Center= -2.6D-16, 7.9D-15, 1.2D-15, r^2= 1.7D+00 24927 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24928 ----- ------------ --------------- ----- ------------ --------------- 24929 17 0.870679 1 Xe py 14 0.517404 1 Xe py 24930 16 0.365273 1 Xe px 11 0.233630 1 Xe py 24931 13 0.217065 1 Xe px 20 0.214492 1 Xe py 24932 24933 Vector 26 Occ=2.000000D+00 E=-3.645468D-01 24934 MO Center= -1.8D-15, -1.2D-15, 7.0D-15, r^2= 1.7D+00 24935 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24936 ----- ------------ --------------- ----- ------------ --------------- 24937 18 0.929936 1 Xe pz 15 0.552618 1 Xe pz 24938 12 0.249530 1 Xe pz 21 0.229090 1 Xe pz 24939 24940 Vector 27 Occ=2.000000D+00 E=-3.645468D-01 24941 MO Center= -4.0D-16, -5.8D-15, 2.2D-15, r^2= 1.7D+00 24942 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24943 ----- ------------ --------------- ----- ------------ --------------- 24944 16 0.862720 1 Xe px 13 0.512675 1 Xe px 24945 17 -0.351524 1 Xe py 10 0.231494 1 Xe px 24946 19 0.212531 1 Xe px 14 -0.208894 1 Xe py 24947 18 0.163477 1 Xe pz 24948 24949 Vector 28 Occ=0.000000D+00 E= 1.521840D-01 24950 MO Center= -3.1D-13, -2.6D-13, -2.4D-13, r^2= 4.2D+00 24951 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24952 ----- ------------ --------------- ----- ------------ --------------- 24953 6 4.924185 1 Xe s 5 1.753483 1 Xe s 24954 34 -1.217290 1 Xe dxx 37 -1.217290 1 Xe dyy 24955 39 -1.217290 1 Xe dzz 4 0.717167 1 Xe s 24956 28 0.648650 1 Xe dxx 31 0.648650 1 Xe dyy 24957 33 0.648650 1 Xe dzz 3 -0.388488 1 Xe s 24958 24959 Vector 29 Occ=0.000000D+00 E= 1.959610D-01 24960 MO Center= 3.4D-15, -3.9D-14, 3.5D-14, r^2= 5.0D+00 24961 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24962 ----- ------------ --------------- ----- ------------ --------------- 24963 21 1.142089 1 Xe pz 18 -1.034561 1 Xe pz 24964 20 -0.696758 1 Xe py 17 0.631158 1 Xe py 24965 15 -0.416806 1 Xe pz 14 0.254282 1 Xe py 24966 12 -0.178398 1 Xe pz 24967 24968 Vector 30 Occ=0.000000D+00 E= 1.959610D-01 24969 MO Center= -8.8D-15, 3.7D-15, -4.0D-15, r^2= 5.0D+00 24970 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24971 ----- ------------ --------------- ----- ------------ --------------- 24972 19 0.979938 1 Xe px 16 -0.887677 1 Xe px 24973 20 -0.807099 1 Xe py 17 0.731110 1 Xe py 24974 21 -0.428581 1 Xe pz 18 0.388230 1 Xe pz 24975 13 -0.357629 1 Xe px 14 0.294551 1 Xe py 24976 15 0.156411 1 Xe pz 10 -0.153069 1 Xe px 24977 24978 Vector 31 Occ=0.000000D+00 E= 1.959610D-01 24979 MO Center= 3.1D-13, 3.2D-13, 1.8D-13, r^2= 5.0D+00 24980 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24981 ----- ------------ --------------- ----- ------------ --------------- 24982 19 0.910802 1 Xe px 16 -0.825049 1 Xe px 24983 20 0.811473 1 Xe py 17 -0.735073 1 Xe py 24984 21 0.554365 1 Xe pz 18 -0.502171 1 Xe pz 24985 13 -0.332398 1 Xe px 14 -0.296148 1 Xe py 24986 15 -0.202316 1 Xe pz 24987 24988 Vector 32 Occ=0.000000D+00 E= 2.812327D-01 24989 MO Center= 2.0D-14, -8.3D-15, 1.5D-14, r^2= 1.9D+00 24990 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24991 ----- ------------ --------------- ----- ------------ --------------- 24992 37 1.034369 1 Xe dyy 34 -0.659982 1 Xe dxx 24993 39 -0.374387 1 Xe dzz 31 0.353006 1 Xe dyy 24994 28 -0.225237 1 Xe dxx 24995 24996 Vector 33 Occ=0.000000D+00 E= 2.812327D-01 24997 MO Center= 2.6D-15, -2.5D-15, -4.1D-15, r^2= 1.9D+00 24998 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24999 ----- ------------ --------------- ----- ------------ --------------- 25000 39 0.975216 1 Xe dzz 34 -0.803509 1 Xe dxx 25001 33 0.332819 1 Xe dzz 28 -0.274219 1 Xe dxx 25002 35 0.218099 1 Xe dxy 37 -0.171707 1 Xe dyy 25003 25004 Vector 34 Occ=0.000000D+00 E= 2.812327D-01 25005 MO Center= -4.3D-15, -8.2D-15, -5.7D-16, r^2= 1.9D+00 25006 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25007 ----- ------------ --------------- ----- ------------ --------------- 25008 35 1.797789 1 Xe dxy 29 0.613544 1 Xe dxy 25009 23 -0.218532 1 Xe dxy 25010 25011 Vector 35 Occ=0.000000D+00 E= 2.812327D-01 25012 MO Center= -2.0D-16, -1.5D-16, -6.7D-16, r^2= 1.9D+00 25013 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25014 ----- ------------ --------------- ----- ------------ --------------- 25015 38 1.808561 1 Xe dyz 32 0.617220 1 Xe dyz 25016 26 -0.219842 1 Xe dyz 25017 25018 Vector 36 Occ=0.000000D+00 E= 2.812327D-01 25019 MO Center= -2.2D-15, 3.8D-17, 2.9D-15, r^2= 1.9D+00 25020 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25021 ----- ------------ --------------- ----- ------------ --------------- 25022 36 1.809427 1 Xe dxz 30 0.617516 1 Xe dxz 25023 24 -0.219947 1 Xe dxz 25024 25025 Vector 37 Occ=0.000000D+00 E= 1.147875D+00 25026 MO Center= 8.7D-16, 9.0D-16, 1.9D-15, r^2= 2.8D+00 25027 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25028 ----- ------------ --------------- ----- ------------ --------------- 25029 6 5.850745 1 Xe s 34 -2.757526 1 Xe dxx 25030 37 -2.757526 1 Xe dyy 39 -2.757526 1 Xe dzz 25031 28 1.532446 1 Xe dxx 31 1.532446 1 Xe dyy 25032 33 1.532446 1 Xe dzz 5 -1.363595 1 Xe s 25033 4 1.301886 1 Xe s 2 -0.152833 1 Xe s 25034 25035 25036 Task times cpu: 2.3s wall: 2.3s 25037 25038 25039 NWChem Input Module 25040 ------------------- 25041 25042 25043 25044 NWChem DFT Module 25045 ----------------- 25046 25047 25048 25049 25050 Summary of "ao basis" -> "ao basis" (cartesian) 25051 ------------------------------------------------------------------------------ 25052 Tag Description Shells Functions and Types 25053 ---------------- ------------------------------ ------ --------------------- 25054 Xe user specified 14 39 6s5p3d 25055 25056 25057 Caching 1-el integrals 25058 25059 General Information 25060 ------------------- 25061 SCF calculation type: DFT 25062 Wavefunction type: closed shell. 25063 No. of atoms : 1 25064 No. of electrons : 54 25065 Alpha electrons : 27 25066 Beta electrons : 27 25067 Charge : 0 25068 Spin multiplicity: 1 25069 Use of symmetry is: off; symmetry adaption is: off 25070 Maximum number of iterations: 30 25071 AO basis - number of functions: 39 25072 number of shells: 14 25073 Convergence on energy requested: 1.00D-06 25074 Convergence on density requested: 1.00D-05 25075 Convergence on gradient requested: 5.00D-04 25076 25077 XC Information 25078 -------------- 25079 Slater Exchange Functional 1.000 local 25080 VWN V Correlation Functional 1.000 local 25081 25082 Grid Information 25083 ---------------- 25084 Grid used for XC integration: medium 25085 Radial quadrature: Mura-Knowles 25086 Angular quadrature: Lebedev. 25087 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 25088 --- ---------- --------- --------- --------- 25089 Xe 1.40 123 6.0 590 25090 Grid pruning is: on 25091 Number of quadrature shells: 123 25092 Spatial weights used: Erf1 25093 25094 Convergence Information 25095 ----------------------- 25096 Convergence aids based upon iterative change in 25097 total energy or number of iterations. 25098 Levelshifting, if invoked, occurs when the 25099 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 25100 DIIS, if invoked, will attempt to extrapolate 25101 using up to (NFOCK): 10 stored Fock matrices. 25102 25103 Damping( 0%) Levelshifting(0.5) DIIS 25104 --------------- ------------------- --------------- 25105 dE on: start ASAP start 25106 dE off: 2 iters 30 iters 30 iters 25107 25108 25109 Screening Tolerance Information 25110 ------------------------------- 25111 Density screening/tol_rho: 1.00D-10 25112 AO Gaussian exp screening on grid/accAOfunc: 14 25113 CD Gaussian exp screening on grid/accCDfunc: 20 25114 XC Gaussian exp screening on grid/accXCfunc: 20 25115 Schwarz screening/accCoul: 1.00D-08 25116 25117 ================================== 25118 === Current Density Functional === 25119 ================================== 25120 25121 0.20000000 Hartree-Fock Exchange 25122 1.00000000 B3PW91 (unpublished analog of B3LYP) 25123 25124 Superposition of Atomic Density Guess 25125 ------------------------------------- 25126 25127 Sum of atomic energies: -7231.25406038 25128 25129 Non-variational initial energy 25130 ------------------------------ 25131 25132 Total energy = -7231.254059 25133 1-e energy = -9930.471514 25134 2-e energy = 2699.217456 25135 HOMO = -0.458186 25136 LUMO = 0.296206 25137 25138 Time after variat. SCF: 158.6 25139 Time prior to 1st pass: 158.6 25140 25141 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 25142 Record size in doubles = 12289 No. of grid_pts per rec = 3070 25143 Max. records in memory = 8 Max. recs in file = 253312716 25144 25145 25146 Memory utilization after 1st SCF pass: 25147 Heap Space remaining (MW): 13.00 13002926 25148 Stack Space remaining (MW): 13.11 13106904 25149 25150 convergence iter energy DeltaE RMS-Dens Diis-err time 25151 ---------------- ----- ----------------- --------- --------- --------- ------ 25152 d= 0,ls=0.0,diis 1 -7234.1295874878 -7.23D+03 1.32D-02 2.75D+00 159.0 25153 d= 0,ls=0.0,diis 2 -7234.1342121086 -4.62D-03 3.81D-03 2.19D-03 159.4 25154 d= 0,ls=0.0,diis 3 -7234.1344462213 -2.34D-04 1.42D-03 7.91D-04 159.8 25155 d= 0,ls=0.0,diis 4 -7234.1345554576 -1.09D-04 3.17D-05 2.77D-07 160.2 25156 d= 0,ls=0.0,diis 5 -7234.1345555086 -5.10D-08 2.11D-06 8.33D-10 160.6 25157 25158 25159 Total DFT energy = -7234.134555508601 25160 One electron energy = -9931.898245464397 25161 Coulomb energy = 2879.506766321359 25162 Exchange-Corr. energy = -181.743076365563 25163 Nuclear repulsion energy = 0.000000000000 25164 25165 Numeric. integr. density = 54.000000033530 25166 25167 Total iterative time = 2.0s 25168 25169 25170 25171 DFT Final Molecular Orbital Analysis 25172 ------------------------------------ 25173 25174 Vector 17 Occ=2.000000D+00 E=-5.284626D+00 25175 MO Center= 5.2D-17, -6.0D-16, 2.6D-16, r^2= 1.9D-01 25176 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25177 ----- ------------ --------------- ----- ------------ --------------- 25178 14 0.937829 1 Xe py 15 0.706369 1 Xe pz 25179 11 0.576982 1 Xe py 12 0.434581 1 Xe pz 25180 13 0.188537 1 Xe px 8 -0.169231 1 Xe py 25181 25182 Vector 18 Occ=2.000000D+00 E=-5.284626D+00 25183 MO Center= 5.4D-16, 1.7D-16, -3.1D-17, r^2= 1.9D-01 25184 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25185 ----- ------------ --------------- ----- ------------ --------------- 25186 13 1.173986 1 Xe px 10 0.722274 1 Xe px 25187 7 -0.211846 1 Xe px 25188 25189 Vector 19 Occ=2.000000D+00 E=-2.403749D+00 25190 MO Center= -7.2D-16, -9.2D-18, -6.2D-16, r^2= 2.5D-01 25191 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25192 ----- ------------ --------------- ----- ------------ --------------- 25193 28 0.952670 1 Xe dxx 33 -0.898264 1 Xe dzz 25194 22 -0.381430 1 Xe dxx 27 0.359646 1 Xe dzz 25195 29 0.157509 1 Xe dxy 32 0.156834 1 Xe dyz 25196 25197 Vector 20 Occ=2.000000D+00 E=-2.403749D+00 25198 MO Center= -3.8D-17, 1.3D-16, -8.3D-18, r^2= 2.5D-01 25199 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25200 ----- ------------ --------------- ----- ------------ --------------- 25201 32 1.307123 1 Xe dyz 29 1.204797 1 Xe dxy 25202 26 -0.523345 1 Xe dyz 23 -0.482376 1 Xe dxy 25203 31 -0.274909 1 Xe dyy 33 0.255867 1 Xe dzz 25204 30 0.203386 1 Xe dxz 25205 25206 Vector 21 Occ=2.000000D+00 E=-2.403749D+00 25207 MO Center= 2.4D-16, 1.1D-18, -1.7D-16, r^2= 2.5D-01 25208 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25209 ----- ------------ --------------- ----- ------------ --------------- 25210 29 1.389837 1 Xe dxy 32 -1.034687 1 Xe dyz 25211 23 -0.556462 1 Xe dxy 26 0.414268 1 Xe dyz 25212 31 0.400024 1 Xe dyy 33 -0.202426 1 Xe dzz 25213 28 -0.197598 1 Xe dxx 25 -0.160162 1 Xe dyy 25214 25215 Vector 22 Occ=2.000000D+00 E=-2.403749D+00 25216 MO Center= -5.4D-16, -3.0D-16, -4.9D-17, r^2= 2.5D-01 25217 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25218 ----- ------------ --------------- ----- ------------ --------------- 25219 31 0.960403 1 Xe dyy 32 0.816711 1 Xe dyz 25220 33 -0.497354 1 Xe dzz 28 -0.463049 1 Xe dxx 25221 25 -0.384526 1 Xe dyy 26 -0.326994 1 Xe dyz 25222 29 -0.221255 1 Xe dxy 27 0.199130 1 Xe dzz 25223 22 0.185395 1 Xe dxx 25224 25225 Vector 23 Occ=2.000000D+00 E=-2.403749D+00 25226 MO Center= 2.3D-16, -1.5D-17, -4.3D-17, r^2= 2.5D-01 25227 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25228 ----- ------------ --------------- ----- ------------ --------------- 25229 30 1.854962 1 Xe dxz 24 -0.742689 1 Xe dxz 25230 29 -0.165345 1 Xe dxy 25231 25232 Vector 24 Occ=2.000000D+00 E=-7.314680D-01 25233 MO Center= -2.0D-15, 2.8D-15, 2.7D-15, r^2= 1.2D+00 25234 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25235 ----- ------------ --------------- ----- ------------ --------------- 25236 5 0.696254 1 Xe s 4 0.610854 1 Xe s 25237 6 -0.438694 1 Xe s 3 -0.285613 1 Xe s 25238 25239 Vector 25 Occ=2.000000D+00 E=-3.441333D-01 25240 MO Center= 9.4D-15, -8.8D-15, -1.9D-15, r^2= 1.7D+00 25241 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25242 ----- ------------ --------------- ----- ------------ --------------- 25243 17 0.711341 1 Xe py 16 0.621721 1 Xe px 25244 14 0.422668 1 Xe py 13 0.369418 1 Xe px 25245 11 0.190843 1 Xe py 20 0.175447 1 Xe py 25246 10 0.166800 1 Xe px 19 0.153343 1 Xe px 25247 25248 Vector 26 Occ=2.000000D+00 E=-3.441333D-01 25249 MO Center= -9.1D-16, -1.5D-15, -6.8D-15, r^2= 1.7D+00 25250 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25251 ----- ------------ --------------- ----- ------------ --------------- 25252 18 0.943254 1 Xe pz 15 0.560468 1 Xe pz 25253 12 0.253063 1 Xe pz 21 0.232647 1 Xe pz 25254 25255 Vector 27 Occ=2.000000D+00 E=-3.441333D-01 25256 MO Center= 8.1D-15, -5.6D-15, 1.1D-14, r^2= 1.7D+00 25257 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25258 ----- ------------ --------------- ----- ------------ --------------- 25259 16 0.712375 1 Xe px 17 -0.619597 1 Xe py 25260 13 0.423283 1 Xe px 14 -0.368155 1 Xe py 25261 10 0.191121 1 Xe px 19 0.175702 1 Xe px 25262 11 -0.166230 1 Xe py 20 -0.152819 1 Xe py 25263 25264 Vector 28 Occ=0.000000D+00 E= 1.751546D-01 25265 MO Center= 5.3D-14, -1.7D-13, 3.9D-13, r^2= 4.2D+00 25266 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25267 ----- ------------ --------------- ----- ------------ --------------- 25268 6 4.923388 1 Xe s 5 1.753978 1 Xe s 25269 34 -1.217004 1 Xe dxx 37 -1.217004 1 Xe dyy 25270 39 -1.217004 1 Xe dzz 4 0.717157 1 Xe s 25271 28 0.648429 1 Xe dxx 31 0.648429 1 Xe dyy 25272 33 0.648429 1 Xe dzz 3 -0.388641 1 Xe s 25273 25274 Vector 29 Occ=0.000000D+00 E= 2.165086D-01 25275 MO Center= 1.5D-13, 1.4D-13, -2.9D-13, r^2= 5.0D+00 25276 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25277 ----- ------------ --------------- ----- ------------ --------------- 25278 21 1.118068 1 Xe pz 18 -1.012964 1 Xe pz 25279 19 -0.553183 1 Xe px 16 0.501181 1 Xe px 25280 20 -0.489056 1 Xe py 17 0.443083 1 Xe py 25281 15 -0.408063 1 Xe pz 13 0.201896 1 Xe px 25282 14 0.178492 1 Xe py 12 -0.174647 1 Xe pz 25283 25284 Vector 30 Occ=0.000000D+00 E= 2.165086D-01 25285 MO Center= -1.3D-13, 1.1D-13, -3.8D-15, r^2= 5.0D+00 25286 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25287 ----- ------------ --------------- ----- ------------ --------------- 25288 19 1.025714 1 Xe px 16 -0.929292 1 Xe px 25289 20 -0.851429 1 Xe py 17 0.771391 1 Xe py 25290 13 -0.374357 1 Xe px 14 0.310748 1 Xe py 25291 10 -0.160221 1 Xe px 25292 25293 Vector 31 Occ=0.000000D+00 E= 2.165086D-01 25294 MO Center= -5.0D-14, -8.3D-14, -1.0D-13, r^2= 5.0D+00 25295 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25296 ----- ------------ --------------- ----- ------------ --------------- 25297 20 0.911677 1 Xe py 17 -0.825975 1 Xe py 25298 21 0.725910 1 Xe pz 19 0.661183 1 Xe px 25299 18 -0.657671 1 Xe pz 16 -0.599028 1 Xe px 25300 14 -0.332737 1 Xe py 15 -0.264937 1 Xe pz 25301 13 -0.241313 1 Xe px 25302 25303 Vector 32 Occ=0.000000D+00 E= 3.005638D-01 25304 MO Center= -3.0D-14, 1.7D-15, -3.5D-14, r^2= 1.9D+00 25305 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25306 ----- ------------ --------------- ----- ------------ --------------- 25307 36 1.329314 1 Xe dxz 38 -0.823721 1 Xe dyz 25308 39 -0.504287 1 Xe dzz 30 0.453543 1 Xe dxz 25309 34 0.396328 1 Xe dxx 32 -0.281042 1 Xe dyz 25310 33 -0.172056 1 Xe dzz 24 -0.161531 1 Xe dxz 25311 25312 Vector 33 Occ=0.000000D+00 E= 3.005638D-01 25313 MO Center= -3.3D-14, 1.5D-15, 4.0D-14, r^2= 1.9D+00 25314 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25315 ----- ------------ --------------- ----- ------------ --------------- 25316 36 1.060904 1 Xe dxz 34 -0.794082 1 Xe dxx 25317 39 0.646980 1 Xe dzz 30 0.361966 1 Xe dxz 25318 28 -0.270930 1 Xe dxx 33 0.220741 1 Xe dzz 25319 38 0.192164 1 Xe dyz 25320 25321 Vector 34 Occ=0.000000D+00 E= 3.005638D-01 25322 MO Center= 2.0D-14, 8.6D-15, 5.9D-15, r^2= 1.9D+00 25323 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25324 ----- ------------ --------------- ----- ------------ --------------- 25325 37 0.978989 1 Xe dyy 34 -0.537295 1 Xe dxx 25326 36 -0.456038 1 Xe dxz 39 -0.441694 1 Xe dzz 25327 38 -0.435027 1 Xe dyz 31 0.334017 1 Xe dyy 25328 28 -0.183318 1 Xe dxx 30 -0.155594 1 Xe dxz 25329 33 -0.150700 1 Xe dzz 35 0.150534 1 Xe dxy 25330 25331 Vector 35 Occ=0.000000D+00 E= 3.005638D-01 25332 MO Center= 4.2D-15, -4.9D-15, -7.8D-16, r^2= 1.9D+00 25333 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25334 ----- ------------ --------------- ----- ------------ --------------- 25335 35 1.700375 1 Xe dxy 29 0.580144 1 Xe dxy 25336 38 -0.441764 1 Xe dyz 39 0.231658 1 Xe dzz 25337 23 -0.206620 1 Xe dxy 37 -0.190365 1 Xe dyy 25338 36 -0.186080 1 Xe dxz 32 -0.150724 1 Xe dyz 25339 25340 Vector 36 Occ=0.000000D+00 E= 3.005638D-01 25341 MO Center= 8.8D-16, 5.1D-15, -3.2D-15, r^2= 1.9D+00 25342 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25343 ----- ------------ --------------- ----- ------------ --------------- 25344 38 1.484732 1 Xe dyz 35 0.614391 1 Xe dxy 25345 32 0.506570 1 Xe dyz 39 -0.424002 1 Xe dzz 25346 36 0.411202 1 Xe dxz 37 0.271059 1 Xe dyy 25347 29 0.209622 1 Xe dxy 26 -0.180416 1 Xe dyz 25348 34 0.152943 1 Xe dxx 25349 25350 Vector 37 Occ=0.000000D+00 E= 1.168465D+00 25351 MO Center= -1.6D-17, 1.5D-15, -2.5D-15, r^2= 2.8D+00 25352 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25353 ----- ------------ --------------- ----- ------------ --------------- 25354 6 5.852743 1 Xe s 34 -2.758228 1 Xe dxx 25355 37 -2.758228 1 Xe dyy 39 -2.758228 1 Xe dzz 25356 28 1.534561 1 Xe dxx 31 1.534561 1 Xe dyy 25357 33 1.534561 1 Xe dzz 5 -1.365882 1 Xe s 25358 4 1.304904 1 Xe s 2 -0.152918 1 Xe s 25359 25360 25361 Task times cpu: 2.4s wall: 2.4s 25362 25363 25364 NWChem Input Module 25365 ------------------- 25366 25367 25368 25369 NWChem DFT Module 25370 ----------------- 25371 25372 25373 25374 25375 Summary of "ao basis" -> "ao basis" (cartesian) 25376 ------------------------------------------------------------------------------ 25377 Tag Description Shells Functions and Types 25378 ---------------- ------------------------------ ------ --------------------- 25379 Xe user specified 14 39 6s5p3d 25380 25381 25382 Caching 1-el integrals 25383 25384 General Information 25385 ------------------- 25386 SCF calculation type: DFT 25387 Wavefunction type: closed shell. 25388 No. of atoms : 1 25389 No. of electrons : 54 25390 Alpha electrons : 27 25391 Beta electrons : 27 25392 Charge : 0 25393 Spin multiplicity: 1 25394 Use of symmetry is: off; symmetry adaption is: off 25395 Maximum number of iterations: 30 25396 AO basis - number of functions: 39 25397 number of shells: 14 25398 Convergence on energy requested: 1.00D-06 25399 Convergence on density requested: 1.00D-05 25400 Convergence on gradient requested: 5.00D-04 25401 25402 XC Information 25403 -------------- 25404 Slater Exchange Functional 1.000 local 25405 VWN V Correlation Functional 1.000 local 25406 25407 Grid Information 25408 ---------------- 25409 Grid used for XC integration: medium 25410 Radial quadrature: Mura-Knowles 25411 Angular quadrature: Lebedev. 25412 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 25413 --- ---------- --------- --------- --------- 25414 Xe 1.40 123 6.0 590 25415 Grid pruning is: on 25416 Number of quadrature shells: 123 25417 Spatial weights used: Erf1 25418 25419 Convergence Information 25420 ----------------------- 25421 Convergence aids based upon iterative change in 25422 total energy or number of iterations. 25423 Levelshifting, if invoked, occurs when the 25424 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 25425 DIIS, if invoked, will attempt to extrapolate 25426 using up to (NFOCK): 10 stored Fock matrices. 25427 25428 Damping( 0%) Levelshifting(0.5) DIIS 25429 --------------- ------------------- --------------- 25430 dE on: start ASAP start 25431 dE off: 2 iters 30 iters 30 iters 25432 25433 25434 Screening Tolerance Information 25435 ------------------------------- 25436 Density screening/tol_rho: 1.00D-10 25437 AO Gaussian exp screening on grid/accAOfunc: 14 25438 CD Gaussian exp screening on grid/accCDfunc: 20 25439 XC Gaussian exp screening on grid/accXCfunc: 20 25440 Schwarz screening/accCoul: 1.00D-08 25441 25442 ================================== 25443 === Current Density Functional === 25444 ================================== 25445 25446 0.19430000 Hartree-Fock Exchange 25447 1.00000000 B97 (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) 25448 25449 Superposition of Atomic Density Guess 25450 ------------------------------------- 25451 25452 Sum of atomic energies: -7231.25406038 25453 25454 Non-variational initial energy 25455 ------------------------------ 25456 25457 Total energy = -7231.254059 25458 1-e energy = -9930.471514 25459 2-e energy = 2699.217456 25460 HOMO = -0.458186 25461 LUMO = 0.296206 25462 25463 Time after variat. SCF: 161.0 25464 Time prior to 1st pass: 161.0 25465 25466 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 25467 Record size in doubles = 12289 No. of grid_pts per rec = 3070 25468 Max. records in memory = 8 Max. recs in file = 253312716 25469 25470 25471 Memory utilization after 1st SCF pass: 25472 Heap Space remaining (MW): 13.00 13002926 25473 Stack Space remaining (MW): 13.11 13106904 25474 25475 convergence iter energy DeltaE RMS-Dens Diis-err time 25476 ---------------- ----- ----------------- --------- --------- --------- ------ 25477 d= 0,ls=0.0,diis 1 -7233.8600187974 -7.23D+03 1.32D-02 3.09D+00 161.4 25478 d= 0,ls=0.0,diis 2 -7233.8648041741 -4.79D-03 3.68D-03 1.99D-03 161.8 25479 d= 0,ls=0.0,diis 3 -7233.8650022694 -1.98D-04 1.41D-03 7.42D-04 162.2 25480 d= 0,ls=0.0,diis 4 -7233.8651073513 -1.05D-04 2.83D-05 1.91D-07 162.6 25481 d= 0,ls=0.0,diis 5 -7233.8651073873 -3.60D-08 2.50D-06 1.29D-09 163.0 25482 25483 25484 Total DFT energy = -7233.865107387310 25485 One electron energy = -9931.756317829373 25486 Coulomb energy = 2879.359391462118 25487 Exchange-Corr. energy = -181.468181020054 25488 Nuclear repulsion energy = 0.000000000000 25489 25490 Numeric. integr. density = 54.000000034120 25491 25492 Total iterative time = 2.0s 25493 25494 25495 25496 DFT Final Molecular Orbital Analysis 25497 ------------------------------------ 25498 25499 Vector 17 Occ=2.000000D+00 E=-5.272710D+00 25500 MO Center= 3.6D-16, -1.6D-15, 4.8D-16, r^2= 1.9D-01 25501 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25502 ----- ------------ --------------- ----- ------------ --------------- 25503 14 1.004993 1 Xe py 11 0.618447 1 Xe py 25504 15 -0.553356 1 Xe pz 12 -0.340520 1 Xe pz 25505 13 0.312637 1 Xe px 10 0.192389 1 Xe px 25506 8 -0.181438 1 Xe py 25507 25508 Vector 18 Occ=2.000000D+00 E=-5.272710D+00 25509 MO Center= 8.4D-16, 4.3D-17, -1.1D-15, r^2= 1.9D-01 25510 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25511 ----- ------------ --------------- ----- ------------ --------------- 25512 15 1.017664 1 Xe pz 12 0.626244 1 Xe pz 25513 14 0.601012 1 Xe py 11 0.369847 1 Xe py 25514 9 -0.183726 1 Xe pz 25515 25516 Vector 19 Occ=2.000000D+00 E=-2.397346D+00 25517 MO Center= 8.9D-17, -1.9D-17, 4.0D-17, r^2= 2.5D-01 25518 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25519 ----- ------------ --------------- ----- ------------ --------------- 25520 33 -0.973421 1 Xe dzz 28 0.886020 1 Xe dxx 25521 27 0.389692 1 Xe dzz 22 -0.354702 1 Xe dxx 25522 25523 Vector 20 Occ=2.000000D+00 E=-2.397346D+00 25524 MO Center= -1.2D-16, -8.6D-17, 1.3D-16, r^2= 2.5D-01 25525 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25526 ----- ------------ --------------- ----- ------------ --------------- 25527 31 1.026994 1 Xe dyy 28 -0.576365 1 Xe dxx 25528 29 -0.470668 1 Xe dxy 33 -0.450628 1 Xe dzz 25529 25 -0.411139 1 Xe dyy 22 0.230738 1 Xe dxx 25530 32 0.209657 1 Xe dyz 30 0.197925 1 Xe dxz 25531 23 0.188424 1 Xe dxy 27 0.180401 1 Xe dzz 25532 25533 Vector 21 Occ=2.000000D+00 E=-2.397346D+00 25534 MO Center= -2.3D-16, -5.2D-16, -1.2D-16, r^2= 2.5D-01 25535 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25536 ----- ------------ --------------- ----- ------------ --------------- 25537 29 1.672797 1 Xe dxy 32 0.704943 1 Xe dyz 25538 23 -0.669675 1 Xe dxy 30 0.285117 1 Xe dxz 25539 26 -0.282212 1 Xe dyz 31 0.186904 1 Xe dyy 25540 25541 Vector 22 Occ=2.000000D+00 E=-2.397346D+00 25542 MO Center= -3.9D-16, -3.7D-16, 2.9D-16, r^2= 2.5D-01 25543 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25544 ----- ------------ --------------- ----- ------------ --------------- 25545 32 1.259977 1 Xe dyz 30 1.136729 1 Xe dxz 25546 29 -0.637033 1 Xe dxy 26 -0.504409 1 Xe dyz 25547 24 -0.455069 1 Xe dxz 23 0.255025 1 Xe dxy 25548 31 -0.252450 1 Xe dyy 28 0.170718 1 Xe dxx 25549 25550 Vector 23 Occ=2.000000D+00 E=-2.397346D+00 25551 MO Center= -3.8D-16, 3.1D-16, -1.7D-16, r^2= 2.5D-01 25552 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25553 ----- ------------ --------------- ----- ------------ --------------- 25554 30 1.439180 1 Xe dxz 32 -1.164212 1 Xe dyz 25555 24 -0.576150 1 Xe dxz 26 0.466072 1 Xe dyz 25556 29 0.237469 1 Xe dxy 25557 25558 Vector 24 Occ=2.000000D+00 E=-7.255725D-01 25559 MO Center= 1.4D-14, 2.1D-14, -6.2D-15, r^2= 1.2D+00 25560 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25561 ----- ------------ --------------- ----- ------------ --------------- 25562 5 0.697686 1 Xe s 4 0.608444 1 Xe s 25563 6 -0.437251 1 Xe s 3 -0.285433 1 Xe s 25564 25565 Vector 25 Occ=2.000000D+00 E=-3.392170D-01 25566 MO Center= 9.2D-15, 3.6D-15, -5.1D-16, r^2= 1.7D+00 25567 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25568 ----- ------------ --------------- ----- ------------ --------------- 25569 16 0.670177 1 Xe px 17 -0.662366 1 Xe py 25570 13 0.398487 1 Xe px 14 -0.393842 1 Xe py 25571 10 0.179983 1 Xe px 11 -0.177885 1 Xe py 25572 19 0.167070 1 Xe px 20 -0.165123 1 Xe py 25573 25574 Vector 26 Occ=2.000000D+00 E=-3.392170D-01 25575 MO Center= 4.4D-16, 5.5D-15, 9.5D-15, r^2= 1.7D+00 25576 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25577 ----- ------------ --------------- ----- ------------ --------------- 25578 18 0.865552 1 Xe pz 15 0.514656 1 Xe pz 25579 16 -0.296922 1 Xe px 12 0.232453 1 Xe pz 25580 17 -0.230970 1 Xe py 21 0.215776 1 Xe pz 25581 13 -0.176550 1 Xe px 25582 25583 Vector 27 Occ=2.000000D+00 E=-3.392170D-01 25584 MO Center= -4.7D-15, -8.7D-15, -8.9D-15, r^2= 1.7D+00 25585 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25586 ----- ------------ --------------- ----- ------------ --------------- 25587 17 0.631360 1 Xe py 16 0.594467 1 Xe px 25588 14 0.375406 1 Xe py 18 0.372404 1 Xe pz 25589 13 0.353469 1 Xe px 15 0.221431 1 Xe pz 25590 11 0.169558 1 Xe py 10 0.159650 1 Xe px 25591 20 0.157393 1 Xe py 25592 25593 Vector 28 Occ=0.000000D+00 E= 1.752613D-01 25594 MO Center= 1.3D-13, 8.9D-14, -5.5D-13, r^2= 4.2D+00 25595 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25596 ----- ------------ --------------- ----- ------------ --------------- 25597 6 4.961516 1 Xe s 5 1.740537 1 Xe s 25598 34 -1.235493 1 Xe dxx 37 -1.235493 1 Xe dyy 25599 39 -1.235493 1 Xe dzz 4 0.737436 1 Xe s 25600 28 0.664506 1 Xe dxx 31 0.664506 1 Xe dyy 25601 33 0.664506 1 Xe dzz 3 -0.388444 1 Xe s 25602 25603 Vector 29 Occ=0.000000D+00 E= 2.138751D-01 25604 MO Center= -1.9D-13, 1.5D-13, 4.2D-13, r^2= 5.0D+00 25605 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25606 ----- ------------ --------------- ----- ------------ --------------- 25607 21 1.124582 1 Xe pz 18 -1.020348 1 Xe pz 25608 19 -0.592174 1 Xe px 16 0.537287 1 Xe px 25609 20 0.423024 1 Xe py 15 -0.411279 1 Xe pz 25610 17 -0.383815 1 Xe py 13 0.216568 1 Xe px 25611 12 -0.176083 1 Xe pz 14 -0.154707 1 Xe py 25612 25613 Vector 30 Occ=0.000000D+00 E= 2.138751D-01 25614 MO Center= -6.4D-14, -6.0D-14, -7.6D-15, r^2= 5.0D+00 25615 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25616 ----- ------------ --------------- ----- ------------ --------------- 25617 19 0.966527 1 Xe px 20 0.912510 1 Xe py 25618 16 -0.876942 1 Xe px 17 -0.827932 1 Xe py 25619 13 -0.353475 1 Xe px 14 -0.333721 1 Xe py 25620 21 0.165696 1 Xe pz 10 -0.151335 1 Xe px 25621 18 -0.150338 1 Xe pz 25622 25623 Vector 31 Occ=0.000000D+00 E= 2.138751D-01 25624 MO Center= 1.5D-13, -1.8D-13, 1.9D-13, r^2= 5.0D+00 25625 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25626 ----- ------------ --------------- ----- ------------ --------------- 25627 20 0.884692 1 Xe py 17 -0.802692 1 Xe py 25628 19 -0.713765 1 Xe px 21 -0.708635 1 Xe pz 25629 16 0.647608 1 Xe px 18 0.642954 1 Xe pz 25630 14 -0.323547 1 Xe py 13 0.261036 1 Xe px 25631 15 0.259160 1 Xe pz 25632 25633 Vector 32 Occ=0.000000D+00 E= 3.038895D-01 25634 MO Center= -2.8D-15, -1.1D-14, -3.1D-16, r^2= 1.9D+00 25635 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25636 ----- ------------ --------------- ----- ------------ --------------- 25637 38 1.635604 1 Xe dyz 32 0.557808 1 Xe dyz 25638 36 0.430863 1 Xe dxz 34 -0.348389 1 Xe dxx 25639 37 0.314038 1 Xe dyy 26 -0.198642 1 Xe dyz 25640 25641 Vector 33 Occ=0.000000D+00 E= 3.038895D-01 25642 MO Center= -2.3D-15, 3.4D-15, -4.7D-15, r^2= 1.9D+00 25643 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25644 ----- ------------ --------------- ----- ------------ --------------- 25645 34 0.973040 1 Xe dxx 38 0.557856 1 Xe dyz 25646 37 -0.539341 1 Xe dyy 39 -0.433698 1 Xe dzz 25647 28 0.331846 1 Xe dxx 36 0.325703 1 Xe dxz 25648 32 0.190252 1 Xe dyz 35 -0.188210 1 Xe dxy 25649 31 -0.183938 1 Xe dyy 25650 25651 Vector 34 Occ=0.000000D+00 E= 3.038895D-01 25652 MO Center= -5.6D-15, -8.3D-15, -7.7D-16, r^2= 1.9D+00 25653 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25654 ----- ------------ --------------- ----- ------------ --------------- 25655 35 1.635645 1 Xe dxy 29 0.557822 1 Xe dxy 25656 39 -0.426142 1 Xe dzz 37 0.293590 1 Xe dyy 25657 36 0.205964 1 Xe dxz 23 -0.198647 1 Xe dxy 25658 25659 Vector 35 Occ=0.000000D+00 E= 3.038895D-01 25660 MO Center= 5.2D-15, -8.8D-15, -8.2D-15, r^2= 1.9D+00 25661 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25662 ----- ------------ --------------- ----- ------------ --------------- 25663 39 0.794666 1 Xe dzz 35 0.769652 1 Xe dxy 25664 37 -0.767229 1 Xe dyy 36 -0.394855 1 Xe dxz 25665 38 0.337990 1 Xe dyz 33 0.271014 1 Xe dzz 25666 29 0.262483 1 Xe dxy 31 -0.261657 1 Xe dyy 25667 25668 Vector 36 Occ=0.000000D+00 E= 3.038895D-01 25669 MO Center= -4.1D-14, 7.1D-15, -3.6D-14, r^2= 1.9D+00 25670 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25671 ----- ------------ --------------- ----- ------------ --------------- 25672 36 1.677567 1 Xe dxz 30 0.572119 1 Xe dxz 25673 38 -0.433404 1 Xe dyz 39 0.314744 1 Xe dzz 25674 24 -0.203739 1 Xe dxz 37 -0.192574 1 Xe dyy 25675 25676 Vector 37 Occ=0.000000D+00 E= 1.170457D+00 25677 MO Center= 6.0D-16, 1.3D-15, 1.8D-15, r^2= 2.8D+00 25678 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25679 ----- ------------ --------------- ----- ------------ --------------- 25680 6 5.821413 1 Xe s 34 -2.749706 1 Xe dxx 25681 37 -2.749706 1 Xe dyy 39 -2.749706 1 Xe dzz 25682 28 1.526567 1 Xe dxx 31 1.526567 1 Xe dyy 25683 33 1.526567 1 Xe dzz 5 -1.373463 1 Xe s 25684 4 1.293078 1 Xe s 2 -0.153054 1 Xe s 25685 25686 25687 Task times cpu: 2.4s wall: 2.4s 25688 25689 25690 NWChem Input Module 25691 ------------------- 25692 25693 25694 25695 NWChem DFT Module 25696 ----------------- 25697 25698 25699 25700 25701 Summary of "ao basis" -> "ao basis" (cartesian) 25702 ------------------------------------------------------------------------------ 25703 Tag Description Shells Functions and Types 25704 ---------------- ------------------------------ ------ --------------------- 25705 Xe user specified 14 39 6s5p3d 25706 25707 25708 Caching 1-el integrals 25709 25710 General Information 25711 ------------------- 25712 SCF calculation type: DFT 25713 Wavefunction type: closed shell. 25714 No. of atoms : 1 25715 No. of electrons : 54 25716 Alpha electrons : 27 25717 Beta electrons : 27 25718 Charge : 0 25719 Spin multiplicity: 1 25720 Use of symmetry is: off; symmetry adaption is: off 25721 Maximum number of iterations: 30 25722 AO basis - number of functions: 39 25723 number of shells: 14 25724 Convergence on energy requested: 1.00D-06 25725 Convergence on density requested: 1.00D-05 25726 Convergence on gradient requested: 5.00D-04 25727 25728 XC Information 25729 -------------- 25730 Slater Exchange Functional 1.000 local 25731 VWN V Correlation Functional 1.000 local 25732 25733 Grid Information 25734 ---------------- 25735 Grid used for XC integration: medium 25736 Radial quadrature: Mura-Knowles 25737 Angular quadrature: Lebedev. 25738 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 25739 --- ---------- --------- --------- --------- 25740 Xe 1.40 123 6.0 590 25741 Grid pruning is: on 25742 Number of quadrature shells: 123 25743 Spatial weights used: Erf1 25744 25745 Convergence Information 25746 ----------------------- 25747 Convergence aids based upon iterative change in 25748 total energy or number of iterations. 25749 Levelshifting, if invoked, occurs when the 25750 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 25751 DIIS, if invoked, will attempt to extrapolate 25752 using up to (NFOCK): 10 stored Fock matrices. 25753 25754 Damping( 0%) Levelshifting(0.5) DIIS 25755 --------------- ------------------- --------------- 25756 dE on: start ASAP start 25757 dE off: 2 iters 30 iters 30 iters 25758 25759 25760 Screening Tolerance Information 25761 ------------------------------- 25762 Density screening/tol_rho: 1.00D-10 25763 AO Gaussian exp screening on grid/accAOfunc: 14 25764 CD Gaussian exp screening on grid/accCDfunc: 20 25765 XC Gaussian exp screening on grid/accXCfunc: 20 25766 Schwarz screening/accCoul: 1.00D-08 25767 25768 ================================== 25769 === Current Density Functional === 25770 ================================== 25771 25772 0.21000000 Hartree-Fock Exchange 25773 1.00000000 B97-1 (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) 25774 25775 Superposition of Atomic Density Guess 25776 ------------------------------------- 25777 25778 Sum of atomic energies: -7231.25406038 25779 25780 Non-variational initial energy 25781 ------------------------------ 25782 25783 Total energy = -7231.254059 25784 1-e energy = -9930.471514 25785 2-e energy = 2699.217456 25786 HOMO = -0.458186 25787 LUMO = 0.296206 25788 25789 Time after variat. SCF: 163.4 25790 Time prior to 1st pass: 163.4 25791 25792 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 25793 Record size in doubles = 12289 No. of grid_pts per rec = 3070 25794 Max. records in memory = 8 Max. recs in file = 253312716 25795 25796 25797 Memory utilization after 1st SCF pass: 25798 Heap Space remaining (MW): 13.00 13002926 25799 Stack Space remaining (MW): 13.11 13106904 25800 25801 convergence iter energy DeltaE RMS-Dens Diis-err time 25802 ---------------- ----- ----------------- --------- --------- --------- ------ 25803 d= 0,ls=0.0,diis 1 -7233.7355111863 -7.23D+03 1.25D-02 2.77D+00 163.8 25804 d= 0,ls=0.0,diis 2 -7233.7400400625 -4.53D-03 3.20D-03 1.58D-03 164.2 25805 d= 0,ls=0.0,diis 3 -7233.7401981683 -1.58D-04 1.21D-03 5.55D-04 164.6 25806 d= 0,ls=0.0,diis 4 -7233.7402763542 -7.82D-05 2.24D-05 1.22D-07 165.0 25807 d= 0,ls=0.0,diis 5 -7233.7402763746 -2.04D-08 2.40D-06 1.12D-09 165.4 25808 25809 25810 Total DFT energy = -7233.740276374641 25811 One electron energy = -9931.605415329763 25812 Coulomb energy = 2879.204776292812 25813 Exchange-Corr. energy = -181.339637337691 25814 Nuclear repulsion energy = 0.000000000000 25815 25816 Numeric. integr. density = 54.000000034470 25817 25818 Total iterative time = 2.0s 25819 25820 25821 25822 DFT Final Molecular Orbital Analysis 25823 ------------------------------------ 25824 25825 Vector 17 Occ=2.000000D+00 E=-5.284377D+00 25826 MO Center= -6.6D-16, -1.5D-16, -6.8D-17, r^2= 1.9D-01 25827 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25828 ----- ------------ --------------- ----- ------------ --------------- 25829 13 1.174035 1 Xe px 10 0.722504 1 Xe px 25830 7 -0.211975 1 Xe px 15 -0.155100 1 Xe pz 25831 25832 Vector 18 Occ=2.000000D+00 E=-5.284377D+00 25833 MO Center= 5.4D-17, -9.5D-16, 1.7D-16, r^2= 1.9D-01 25834 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25835 ----- ------------ --------------- ----- ------------ --------------- 25836 14 1.152768 1 Xe py 11 0.709416 1 Xe py 25837 15 -0.256385 1 Xe pz 8 -0.208135 1 Xe py 25838 12 -0.157780 1 Xe pz 25839 25840 Vector 19 Occ=2.000000D+00 E=-2.402601D+00 25841 MO Center= 8.1D-17, -3.3D-16, -1.3D-16, r^2= 2.5D-01 25842 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25843 ----- ------------ --------------- ----- ------------ --------------- 25844 28 1.047672 1 Xe dxx 31 -0.742152 1 Xe dyy 25845 22 -0.419453 1 Xe dxx 33 -0.305521 1 Xe dzz 25846 25 0.297133 1 Xe dyy 25847 25848 Vector 20 Occ=2.000000D+00 E=-2.402601D+00 25849 MO Center= 1.6D-16, 2.2D-16, -8.8D-18, r^2= 2.5D-01 25850 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25851 ----- ------------ --------------- ----- ------------ --------------- 25852 29 1.726538 1 Xe dxy 23 -0.691248 1 Xe dxy 25853 32 0.509344 1 Xe dyz 30 -0.390810 1 Xe dxz 25854 26 -0.203925 1 Xe dyz 33 -0.168242 1 Xe dzz 25855 24 0.156467 1 Xe dxz 25856 25857 Vector 21 Occ=2.000000D+00 E=-2.402601D+00 25858 MO Center= 1.6D-16, -2.5D-17, -3.9D-16, r^2= 2.5D-01 25859 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25860 ----- ------------ --------------- ----- ------------ --------------- 25861 33 1.010465 1 Xe dzz 31 -0.766207 1 Xe dyy 25862 27 -0.404557 1 Xe dzz 25 0.306764 1 Xe dyy 25863 32 0.273752 1 Xe dyz 29 0.257556 1 Xe dxy 25864 28 -0.244258 1 Xe dxx 25865 25866 Vector 22 Occ=2.000000D+00 E=-2.402601D+00 25867 MO Center= 7.6D-17, 3.1D-18, -1.5D-16, r^2= 2.5D-01 25868 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25869 ----- ------------ --------------- ----- ------------ --------------- 25870 32 1.766606 1 Xe dyz 26 -0.707290 1 Xe dyz 25871 29 -0.496077 1 Xe dxy 30 0.271400 1 Xe dxz 25872 23 0.198613 1 Xe dxy 25873 25874 Vector 23 Occ=2.000000D+00 E=-2.402601D+00 25875 MO Center= -7.5D-16, 3.3D-16, 1.3D-15, r^2= 2.5D-01 25876 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25877 ----- ------------ --------------- ----- ------------ --------------- 25878 30 1.802847 1 Xe dxz 24 -0.721800 1 Xe dxz 25879 29 0.436714 1 Xe dxy 23 -0.174846 1 Xe dxy 25880 32 -0.168640 1 Xe dyz 25881 25882 Vector 24 Occ=2.000000D+00 E=-7.299108D-01 25883 MO Center= 2.4D-16, 3.5D-15, 3.1D-15, r^2= 1.2D+00 25884 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25885 ----- ------------ --------------- ----- ------------ --------------- 25886 5 0.697358 1 Xe s 4 0.604788 1 Xe s 25887 6 -0.441048 1 Xe s 3 -0.285036 1 Xe s 25888 25889 Vector 25 Occ=2.000000D+00 E=-3.416349D-01 25890 MO Center= 1.3D-15, 6.3D-15, 2.6D-15, r^2= 1.7D+00 25891 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25892 ----- ------------ --------------- ----- ------------ --------------- 25893 16 0.786680 1 Xe px 13 0.468054 1 Xe px 25894 18 0.408901 1 Xe pz 17 0.320267 1 Xe py 25895 15 0.243286 1 Xe pz 10 0.211429 1 Xe px 25896 19 0.197342 1 Xe px 14 0.190551 1 Xe py 25897 25898 Vector 26 Occ=2.000000D+00 E=-3.416349D-01 25899 MO Center= 1.0D-15, 1.0D-14, -8.8D-15, r^2= 1.7D+00 25900 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25901 ----- ------------ --------------- ----- ------------ --------------- 25902 18 0.724179 1 Xe pz 17 -0.587697 1 Xe py 25903 15 0.430868 1 Xe pz 14 -0.349665 1 Xe py 25904 12 0.194631 1 Xe pz 21 0.181664 1 Xe pz 25905 11 -0.157950 1 Xe py 25906 25907 Vector 27 Occ=2.000000D+00 E=-3.416349D-01 25908 MO Center= 3.0D-15, 7.6D-15, 1.3D-14, r^2= 1.7D+00 25909 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25910 ----- ------------ --------------- ----- ------------ --------------- 25911 17 0.663835 1 Xe py 16 -0.500958 1 Xe px 25912 18 0.443846 1 Xe pz 14 0.394965 1 Xe py 25913 13 -0.298057 1 Xe px 15 0.264077 1 Xe pz 25914 11 0.178413 1 Xe py 20 0.166526 1 Xe py 25915 25916 Vector 28 Occ=0.000000D+00 E= 1.762282D-01 25917 MO Center= 1.2D-13, -1.4D-13, 4.2D-14, r^2= 4.2D+00 25918 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25919 ----- ------------ --------------- ----- ------------ --------------- 25920 6 4.968747 1 Xe s 5 1.740139 1 Xe s 25921 34 -1.238981 1 Xe dxx 37 -1.238981 1 Xe dyy 25922 39 -1.238981 1 Xe dzz 4 0.737361 1 Xe s 25923 28 0.665330 1 Xe dxx 31 0.665330 1 Xe dyy 25924 33 0.665330 1 Xe dzz 3 -0.388472 1 Xe s 25925 25926 Vector 29 Occ=0.000000D+00 E= 2.161742D-01 25927 MO Center= -1.1D-13, 1.2D-13, -1.6D-14, r^2= 5.0D+00 25928 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25929 ----- ------------ --------------- ----- ------------ --------------- 25930 20 -0.929659 1 Xe py 19 0.885432 1 Xe px 25931 17 0.844212 1 Xe py 16 -0.804050 1 Xe px 25932 21 0.381421 1 Xe pz 18 -0.346364 1 Xe pz 25933 14 0.340460 1 Xe py 13 -0.324264 1 Xe px 25934 25935 Vector 30 Occ=0.000000D+00 E= 2.161742D-01 25936 MO Center= -3.6D-15, 2.1D-15, 6.7D-15, r^2= 5.0D+00 25937 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25938 ----- ------------ --------------- ----- ------------ --------------- 25939 21 1.267771 1 Xe pz 18 -1.151247 1 Xe pz 25940 15 -0.464284 1 Xe pz 19 -0.412745 1 Xe px 25941 16 0.374808 1 Xe px 12 -0.198800 1 Xe pz 25942 13 0.151156 1 Xe px 25943 25944 Vector 31 Occ=0.000000D+00 E= 2.161742D-01 25945 MO Center= 1.1D-14, 1.2D-14, 6.8D-15, r^2= 5.0D+00 25946 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25947 ----- ------------ --------------- ----- ------------ --------------- 25948 20 0.955686 1 Xe py 19 0.916182 1 Xe px 25949 17 -0.867846 1 Xe py 16 -0.831974 1 Xe px 25950 14 -0.349992 1 Xe py 13 -0.335525 1 Xe px 25951 21 0.202518 1 Xe pz 18 -0.183904 1 Xe pz 25952 25953 Vector 32 Occ=0.000000D+00 E= 3.072868D-01 25954 MO Center= -5.4D-15, -1.6D-15, 3.9D-16, r^2= 1.9D+00 25955 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25956 ----- ------------ --------------- ----- ------------ --------------- 25957 34 0.939804 1 Xe dxx 37 -0.871118 1 Xe dyy 25958 28 0.320721 1 Xe dxx 31 -0.297282 1 Xe dyy 25959 25960 Vector 33 Occ=0.000000D+00 E= 3.072868D-01 25961 MO Center= -2.0D-15, -3.3D-15, 6.1D-15, r^2= 1.9D+00 25962 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25963 ----- ------------ --------------- ----- ------------ --------------- 25964 36 1.544020 1 Xe dxz 35 -0.756758 1 Xe dxy 25965 38 0.589432 1 Xe dyz 30 0.526919 1 Xe dxz 25966 29 -0.258255 1 Xe dxy 32 0.201152 1 Xe dyz 25967 24 -0.187669 1 Xe dxz 25968 25969 Vector 34 Occ=0.000000D+00 E= 3.072868D-01 25970 MO Center= -8.2D-16, -1.4D-15, -1.6D-15, r^2= 1.9D+00 25971 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25972 ----- ------------ --------------- ----- ------------ --------------- 25973 39 -0.868185 1 Xe dzz 35 0.835007 1 Xe dxy 25974 36 0.517381 1 Xe dxz 37 0.466586 1 Xe dyy 25975 34 0.401599 1 Xe dxx 33 -0.296280 1 Xe dzz 25976 29 0.284958 1 Xe dxy 38 -0.271834 1 Xe dyz 25977 30 0.176564 1 Xe dxz 31 0.159229 1 Xe dyy 25978 25979 Vector 35 Occ=0.000000D+00 E= 3.072868D-01 25980 MO Center= -1.6D-15, 5.4D-16, -8.6D-16, r^2= 1.9D+00 25981 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25982 ----- ------------ --------------- ----- ------------ --------------- 25983 35 1.373814 1 Xe dxy 36 0.663341 1 Xe dxz 25984 39 0.568059 1 Xe dzz 29 0.468834 1 Xe dxy 25985 37 -0.330120 1 Xe dyy 34 -0.237939 1 Xe dxx 25986 30 0.226375 1 Xe dxz 33 0.193858 1 Xe dzz 25987 23 -0.166981 1 Xe dxy 25988 25989 Vector 36 Occ=0.000000D+00 E= 3.072868D-01 25990 MO Center= -7.5D-15, -1.7D-14, -5.5D-14, r^2= 1.9D+00 25991 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25992 ----- ------------ --------------- ----- ------------ --------------- 25993 38 1.695558 1 Xe dyz 32 0.578634 1 Xe dyz 25994 36 -0.457979 1 Xe dxz 35 0.383206 1 Xe dxy 25995 26 -0.206088 1 Xe dyz 30 -0.156292 1 Xe dxz 25996 25997 Vector 37 Occ=0.000000D+00 E= 1.175291D+00 25998 MO Center= -1.4D-15, 3.3D-16, -1.4D-16, r^2= 2.8D+00 25999 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26000 ----- ------------ --------------- ----- ------------ --------------- 26001 6 5.816234 1 Xe s 34 -2.749089 1 Xe dxx 26002 37 -2.749089 1 Xe dyy 39 -2.749089 1 Xe dzz 26003 28 1.529499 1 Xe dxx 31 1.529499 1 Xe dyy 26004 33 1.529499 1 Xe dzz 5 -1.378861 1 Xe s 26005 4 1.298948 1 Xe s 2 -0.152948 1 Xe s 26006 26007 26008 Task times cpu: 2.4s wall: 2.4s 26009 26010 26011 NWChem Input Module 26012 ------------------- 26013 26014 26015 26016 NWChem DFT Module 26017 ----------------- 26018 26019 26020 26021 26022 Summary of "ao basis" -> "ao basis" (cartesian) 26023 ------------------------------------------------------------------------------ 26024 Tag Description Shells Functions and Types 26025 ---------------- ------------------------------ ------ --------------------- 26026 Xe user specified 14 39 6s5p3d 26027 26028 26029 Caching 1-el integrals 26030 26031 General Information 26032 ------------------- 26033 SCF calculation type: DFT 26034 Wavefunction type: closed shell. 26035 No. of atoms : 1 26036 No. of electrons : 54 26037 Alpha electrons : 27 26038 Beta electrons : 27 26039 Charge : 0 26040 Spin multiplicity: 1 26041 Use of symmetry is: off; symmetry adaption is: off 26042 Maximum number of iterations: 30 26043 AO basis - number of functions: 39 26044 number of shells: 14 26045 Convergence on energy requested: 1.00D-06 26046 Convergence on density requested: 1.00D-05 26047 Convergence on gradient requested: 5.00D-04 26048 26049 XC Information 26050 -------------- 26051 Slater Exchange Functional 1.000 local 26052 VWN V Correlation Functional 1.000 local 26053 26054 Grid Information 26055 ---------------- 26056 Grid used for XC integration: medium 26057 Radial quadrature: Mura-Knowles 26058 Angular quadrature: Lebedev. 26059 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 26060 --- ---------- --------- --------- --------- 26061 Xe 1.40 123 6.0 590 26062 Grid pruning is: on 26063 Number of quadrature shells: 123 26064 Spatial weights used: Erf1 26065 26066 Convergence Information 26067 ----------------------- 26068 Convergence aids based upon iterative change in 26069 total energy or number of iterations. 26070 Levelshifting, if invoked, occurs when the 26071 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 26072 DIIS, if invoked, will attempt to extrapolate 26073 using up to (NFOCK): 10 stored Fock matrices. 26074 26075 Damping( 0%) Levelshifting(0.5) DIIS 26076 --------------- ------------------- --------------- 26077 dE on: start ASAP start 26078 dE off: 2 iters 30 iters 30 iters 26079 26080 26081 Screening Tolerance Information 26082 ------------------------------- 26083 Density screening/tol_rho: 1.00D-10 26084 AO Gaussian exp screening on grid/accAOfunc: 14 26085 CD Gaussian exp screening on grid/accCDfunc: 20 26086 XC Gaussian exp screening on grid/accXCfunc: 20 26087 Schwarz screening/accCoul: 1.00D-08 26088 26089 ================================== 26090 === Current Density Functional === 26091 ================================== 26092 26093 0.21000000 Hartree-Fock Exchange 26094 1.00000000 B97-2 (PJ Wilson, TJ Bradley, DJ Tozer, J.Chem.Phys. 115, 9233 (2001) doi:10.1063/1.1412605) 26095 26096 Superposition of Atomic Density Guess 26097 ------------------------------------- 26098 26099 Sum of atomic energies: -7231.25406038 26100 26101 Non-variational initial energy 26102 ------------------------------ 26103 26104 Total energy = -7231.254059 26105 1-e energy = -9930.471514 26106 2-e energy = 2699.217456 26107 HOMO = -0.458186 26108 LUMO = 0.296206 26109 26110 Time after variat. SCF: 165.8 26111 Time prior to 1st pass: 165.8 26112 26113 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 26114 Record size in doubles = 12289 No. of grid_pts per rec = 3070 26115 Max. records in memory = 8 Max. recs in file = 253312716 26116 26117 26118 Memory utilization after 1st SCF pass: 26119 Heap Space remaining (MW): 13.00 13002926 26120 Stack Space remaining (MW): 13.11 13106904 26121 26122 convergence iter energy DeltaE RMS-Dens Diis-err time 26123 ---------------- ----- ----------------- --------- --------- --------- ------ 26124 d= 0,ls=0.0,diis 1 -7236.0351337039 -7.24D+03 1.61D-02 3.25D+00 166.2 26125 d= 0,ls=0.0,diis 2 -7236.0400343018 -4.90D-03 5.72D-03 4.82D-03 166.6 26126 d= 0,ls=0.0,diis 3 -7236.0405202620 -4.86D-04 2.08D-03 1.66D-03 167.0 26127 d= 0,ls=0.0,diis 4 -7236.0407443103 -2.24D-04 2.80D-05 2.52D-07 167.4 26128 d= 0,ls=0.0,diis 5 -7236.0407443485 -3.81D-08 8.73D-07 9.96D-11 167.8 26129 26130 26131 Total DFT energy = -7236.040744348457 26132 One electron energy = -9932.864950791949 26133 Coulomb energy = 2880.507391630392 26134 Exchange-Corr. energy = -183.683185186900 26135 Nuclear repulsion energy = 0.000000000000 26136 26137 Numeric. integr. density = 54.000000032278 26138 26139 Total iterative time = 2.0s 26140 26141 26142 26143 DFT Final Molecular Orbital Analysis 26144 ------------------------------------ 26145 26146 Vector 17 Occ=2.000000D+00 E=-5.317722D+00 26147 MO Center= 1.1D-17, -8.3D-17, 4.7D-16, r^2= 1.9D-01 26148 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26149 ----- ------------ --------------- ----- ------------ --------------- 26150 14 0.937023 1 Xe py 11 0.575691 1 Xe py 26151 13 -0.550066 1 Xe px 15 -0.486337 1 Xe pz 26152 10 -0.337951 1 Xe px 12 -0.298797 1 Xe pz 26153 8 -0.168734 1 Xe py 26154 26155 Vector 18 Occ=2.000000D+00 E=-5.317722D+00 26156 MO Center= 1.3D-16, 6.4D-18, 3.8D-16, r^2= 1.9D-01 26157 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26158 ----- ------------ --------------- ----- ------------ --------------- 26159 15 1.033130 1 Xe pz 12 0.634737 1 Xe pz 26160 14 0.585428 1 Xe py 11 0.359676 1 Xe py 26161 9 -0.186040 1 Xe pz 26162 26163 Vector 19 Occ=2.000000D+00 E=-2.428838D+00 26164 MO Center= 5.3D-16, -9.5D-17, 1.7D-17, r^2= 2.5D-01 26165 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26166 ----- ------------ --------------- ----- ------------ --------------- 26167 33 1.042365 1 Xe dzz 28 -0.735715 1 Xe dxx 26168 27 -0.416366 1 Xe dzz 31 -0.306649 1 Xe dyy 26169 22 0.293877 1 Xe dxx 32 -0.181827 1 Xe dyz 26170 26171 Vector 20 Occ=2.000000D+00 E=-2.428838D+00 26172 MO Center= 5.8D-16, 1.3D-16, -1.5D-17, r^2= 2.5D-01 26173 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26174 ----- ------------ --------------- ----- ------------ --------------- 26175 31 1.029463 1 Xe dyy 28 -0.768674 1 Xe dxx 26176 25 -0.411212 1 Xe dyy 22 0.307042 1 Xe dxx 26177 33 -0.260789 1 Xe dzz 32 -0.169664 1 Xe dyz 26178 26179 Vector 21 Occ=2.000000D+00 E=-2.428838D+00 26180 MO Center= 3.4D-17, 1.6D-16, 1.5D-17, r^2= 2.5D-01 26181 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26182 ----- ------------ --------------- ----- ------------ --------------- 26183 29 1.854691 1 Xe dxy 23 -0.740844 1 Xe dxy 26184 30 0.170244 1 Xe dxz 26185 26186 Vector 22 Occ=2.000000D+00 E=-2.428838D+00 26187 MO Center= -1.7D-16, -3.9D-17, 3.8D-16, r^2= 2.5D-01 26188 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26189 ----- ------------ --------------- ----- ------------ --------------- 26190 30 1.856289 1 Xe dxz 24 -0.741483 1 Xe dxz 26191 29 -0.163151 1 Xe dxy 26192 26193 Vector 23 Occ=2.000000D+00 E=-2.428838D+00 26194 MO Center= -2.8D-17, 2.5D-16, -5.1D-17, r^2= 2.5D-01 26195 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26196 ----- ------------ --------------- ----- ------------ --------------- 26197 32 1.850787 1 Xe dyz 26 -0.739285 1 Xe dyz 26198 26199 Vector 24 Occ=2.000000D+00 E=-7.319464D-01 26200 MO Center= 1.2D-15, -1.4D-15, 7.9D-16, r^2= 1.2D+00 26201 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26202 ----- ------------ --------------- ----- ------------ --------------- 26203 5 0.696657 1 Xe s 4 0.621927 1 Xe s 26204 6 -0.432509 1 Xe s 3 -0.285371 1 Xe s 26205 26206 Vector 25 Occ=2.000000D+00 E=-3.424286D-01 26207 MO Center= 4.4D-16, -1.7D-15, -1.3D-15, r^2= 1.7D+00 26208 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26209 ----- ------------ --------------- ----- ------------ --------------- 26210 16 0.699987 1 Xe px 18 -0.581365 1 Xe pz 26211 13 0.414134 1 Xe px 15 -0.343954 1 Xe pz 26212 17 0.271622 1 Xe py 10 0.186608 1 Xe px 26213 19 0.168670 1 Xe px 14 0.160700 1 Xe py 26214 12 -0.154985 1 Xe pz 26215 26216 Vector 26 Occ=2.000000D+00 E=-3.424286D-01 26217 MO Center= 6.0D-15, -2.0D-15, -1.4D-15, r^2= 1.7D+00 26218 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26219 ----- ------------ --------------- ----- ------------ --------------- 26220 17 0.901819 1 Xe py 14 0.533544 1 Xe py 26221 16 -0.287904 1 Xe px 11 0.240414 1 Xe py 26222 20 0.217304 1 Xe py 13 -0.170333 1 Xe px 26223 26224 Vector 27 Occ=2.000000D+00 E=-3.424286D-01 26225 MO Center= -1.4D-15, -1.0D-15, -1.1D-15, r^2= 1.7D+00 26226 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26227 ----- ------------ --------------- ----- ------------ --------------- 26228 18 0.747116 1 Xe pz 16 0.573476 1 Xe px 26229 15 0.442017 1 Xe pz 13 0.339286 1 Xe px 26230 12 0.199172 1 Xe pz 21 0.180026 1 Xe pz 26231 10 0.152882 1 Xe px 26232 26233 Vector 28 Occ=0.000000D+00 E= 1.813275D-01 26234 MO Center= -3.5D-13, 2.1D-13, -5.5D-13, r^2= 4.2D+00 26235 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26236 ----- ------------ --------------- ----- ------------ --------------- 26237 6 4.933809 1 Xe s 5 1.745170 1 Xe s 26238 34 -1.222114 1 Xe dxx 37 -1.222114 1 Xe dyy 26239 39 -1.222114 1 Xe dzz 4 0.731349 1 Xe s 26240 28 0.658101 1 Xe dxx 31 0.658101 1 Xe dyy 26241 33 0.658101 1 Xe dzz 3 -0.387730 1 Xe s 26242 26243 Vector 29 Occ=0.000000D+00 E= 2.193685D-01 26244 MO Center= 3.5D-13, -3.3D-15, 3.1D-15, r^2= 5.0D+00 26245 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26246 ----- ------------ --------------- ----- ------------ --------------- 26247 19 1.338398 1 Xe px 16 -1.208775 1 Xe px 26248 13 -0.485197 1 Xe px 10 -0.207236 1 Xe px 26249 26250 Vector 30 Occ=0.000000D+00 E= 2.193685D-01 26251 MO Center= 1.7D-14, -6.0D-14, 5.7D-13, r^2= 5.0D+00 26252 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26253 ----- ------------ --------------- ----- ------------ --------------- 26254 21 1.333004 1 Xe pz 18 -1.203903 1 Xe pz 26255 15 -0.483241 1 Xe pz 12 -0.206401 1 Xe pz 26256 26257 Vector 31 Occ=0.000000D+00 E= 2.193685D-01 26258 MO Center= -4.5D-15, -1.3D-13, -1.3D-14, r^2= 5.0D+00 26259 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26260 ----- ------------ --------------- ----- ------------ --------------- 26261 20 1.332122 1 Xe py 17 -1.203107 1 Xe py 26262 14 -0.482922 1 Xe py 11 -0.206264 1 Xe py 26263 26264 Vector 32 Occ=0.000000D+00 E= 3.066034D-01 26265 MO Center= -3.8D-15, 4.9D-16, -1.8D-15, r^2= 1.9D+00 26266 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26267 ----- ------------ --------------- ----- ------------ --------------- 26268 34 0.909175 1 Xe dxx 39 -0.886577 1 Xe dzz 26269 28 0.307907 1 Xe dxx 33 -0.300254 1 Xe dzz 26270 35 -0.249039 1 Xe dxy 26271 26272 Vector 33 Occ=0.000000D+00 E= 3.066034D-01 26273 MO Center= -4.0D-15, -1.4D-15, -2.1D-15, r^2= 1.9D+00 26274 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26275 ----- ------------ --------------- ----- ------------ --------------- 26276 37 1.002528 1 Xe dyy 39 -0.560374 1 Xe dzz 26277 34 -0.442153 1 Xe dxx 35 0.431837 1 Xe dxy 26278 31 0.339522 1 Xe dyy 36 -0.215130 1 Xe dxz 26279 38 0.206246 1 Xe dyz 33 -0.189780 1 Xe dzz 26280 26281 Vector 34 Occ=0.000000D+00 E= 3.066034D-01 26282 MO Center= -1.0D-14, -3.9D-15, 3.2D-15, r^2= 1.9D+00 26283 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26284 ----- ------------ --------------- ----- ------------ --------------- 26285 35 1.598609 1 Xe dxy 36 -0.646415 1 Xe dxz 26286 29 0.541395 1 Xe dxy 37 -0.269341 1 Xe dyy 26287 34 0.256215 1 Xe dxx 38 -0.233094 1 Xe dyz 26288 30 -0.218919 1 Xe dxz 23 -0.192272 1 Xe dxy 26289 26290 Vector 35 Occ=0.000000D+00 E= 3.066034D-01 26291 MO Center= 7.2D-16, -5.6D-15, -1.3D-14, r^2= 1.9D+00 26292 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26293 ----- ------------ --------------- ----- ------------ --------------- 26294 36 1.679557 1 Xe dxz 35 0.693906 1 Xe dxy 26295 30 0.568809 1 Xe dxz 29 0.235003 1 Xe dxy 26296 24 -0.202008 1 Xe dxz 26297 26298 Vector 36 Occ=0.000000D+00 E= 3.066034D-01 26299 MO Center= 1.3D-16, 2.6D-15, -1.8D-16, r^2= 1.9D+00 26300 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26301 ----- ------------ --------------- ----- ------------ --------------- 26302 38 1.789586 1 Xe dyz 32 0.606073 1 Xe dyz 26303 26 -0.215242 1 Xe dyz 37 -0.151744 1 Xe dyy 26304 26305 Vector 37 Occ=0.000000D+00 E= 1.173373D+00 26306 MO Center= 1.6D-15, -2.1D-15, 3.2D-15, r^2= 2.8D+00 26307 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26308 ----- ------------ --------------- ----- ------------ --------------- 26309 6 5.843395 1 Xe s 34 -2.754502 1 Xe dxx 26310 37 -2.754502 1 Xe dyy 39 -2.754502 1 Xe dzz 26311 28 1.525265 1 Xe dxx 31 1.525265 1 Xe dyy 26312 33 1.525265 1 Xe dzz 5 -1.360431 1 Xe s 26313 4 1.290187 1 Xe s 2 -0.152761 1 Xe s 26314 26315 26316 Task times cpu: 2.4s wall: 2.4s 26317 26318 26319 NWChem Input Module 26320 ------------------- 26321 26322 26323 26324 NWChem DFT Module 26325 ----------------- 26326 26327 26328 26329 26330 Summary of "ao basis" -> "ao basis" (cartesian) 26331 ------------------------------------------------------------------------------ 26332 Tag Description Shells Functions and Types 26333 ---------------- ------------------------------ ------ --------------------- 26334 Xe user specified 14 39 6s5p3d 26335 26336 26337 Caching 1-el integrals 26338 26339 General Information 26340 ------------------- 26341 SCF calculation type: DFT 26342 Wavefunction type: closed shell. 26343 No. of atoms : 1 26344 No. of electrons : 54 26345 Alpha electrons : 27 26346 Beta electrons : 27 26347 Charge : 0 26348 Spin multiplicity: 1 26349 Use of symmetry is: off; symmetry adaption is: off 26350 Maximum number of iterations: 30 26351 AO basis - number of functions: 39 26352 number of shells: 14 26353 Convergence on energy requested: 1.00D-06 26354 Convergence on density requested: 1.00D-05 26355 Convergence on gradient requested: 5.00D-04 26356 26357 XC Information 26358 -------------- 26359 Slater Exchange Functional 1.000 local 26360 VWN V Correlation Functional 1.000 local 26361 26362 Grid Information 26363 ---------------- 26364 Grid used for XC integration: medium 26365 Radial quadrature: Mura-Knowles 26366 Angular quadrature: Lebedev. 26367 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 26368 --- ---------- --------- --------- --------- 26369 Xe 1.40 123 6.0 590 26370 Grid pruning is: on 26371 Number of quadrature shells: 123 26372 Spatial weights used: Erf1 26373 26374 Convergence Information 26375 ----------------------- 26376 Convergence aids based upon iterative change in 26377 total energy or number of iterations. 26378 Levelshifting, if invoked, occurs when the 26379 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 26380 DIIS, if invoked, will attempt to extrapolate 26381 using up to (NFOCK): 10 stored Fock matrices. 26382 26383 Damping( 0%) Levelshifting(0.5) DIIS 26384 --------------- ------------------- --------------- 26385 dE on: start ASAP start 26386 dE off: 2 iters 30 iters 30 iters 26387 26388 26389 Screening Tolerance Information 26390 ------------------------------- 26391 Density screening/tol_rho: 1.00D-10 26392 AO Gaussian exp screening on grid/accAOfunc: 14 26393 CD Gaussian exp screening on grid/accCDfunc: 20 26394 XC Gaussian exp screening on grid/accXCfunc: 20 26395 Schwarz screening/accCoul: 1.00D-08 26396 26397 ================================== 26398 === Current Density Functional === 26399 ================================== 26400 26401 0.26928800 Hartree-Fock Exchange 26402 1.00000000 B97-3 (TW Keal, DJ Tozer, J.Chem.Phys. 123, 121103 (2005) doi:10.1063/1.2061227) 26403 26404 Superposition of Atomic Density Guess 26405 ------------------------------------- 26406 26407 Sum of atomic energies: -7231.25406038 26408 26409 Non-variational initial energy 26410 ------------------------------ 26411 26412 Total energy = -7231.254059 26413 1-e energy = -9930.471514 26414 2-e energy = 2699.217456 26415 HOMO = -0.458186 26416 LUMO = 0.296206 26417 26418 Time after variat. SCF: 168.2 26419 Time prior to 1st pass: 168.2 26420 26421 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 26422 Record size in doubles = 12289 No. of grid_pts per rec = 3070 26423 Max. records in memory = 8 Max. recs in file = 253312716 26424 26425 26426 Memory utilization after 1st SCF pass: 26427 Heap Space remaining (MW): 13.00 13002926 26428 Stack Space remaining (MW): 13.11 13106904 26429 26430 convergence iter energy DeltaE RMS-Dens Diis-err time 26431 ---------------- ----- ----------------- --------- --------- --------- ------ 26432 d= 0,ls=0.0,diis 1 -7233.5899324538 -7.23D+03 1.12D-02 2.31D+00 168.6 26433 d= 0,ls=0.0,diis 2 -7233.5935791459 -3.65D-03 2.76D-03 1.32D-03 169.0 26434 d= 0,ls=0.0,diis 3 -7233.5937223383 -1.43D-04 9.74D-04 3.84D-04 169.4 26435 d= 0,ls=0.0,diis 4 -7233.5937722737 -4.99D-05 1.73D-05 9.11D-08 169.8 26436 d= 0,ls=0.0,diis 5 -7233.5937722888 -1.52D-08 1.57D-06 3.78D-10 170.2 26437 26438 26439 Total DFT energy = -7233.593772288841 26440 One electron energy = -9931.725554508515 26441 Coulomb energy = 2879.332042181285 26442 Exchange-Corr. energy = -181.200259961611 26443 Nuclear repulsion energy = 0.000000000000 26444 26445 Numeric. integr. density = 54.000000033998 26446 26447 Total iterative time = 2.0s 26448 26449 26450 26451 DFT Final Molecular Orbital Analysis 26452 ------------------------------------ 26453 26454 Vector 17 Occ=2.000000D+00 E=-5.346129D+00 26455 MO Center= 1.9D-16, -9.7D-16, -3.6D-16, r^2= 1.9D-01 26456 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26457 ----- ------------ --------------- ----- ------------ --------------- 26458 15 1.012947 1 Xe pz 12 0.622988 1 Xe pz 26459 13 0.577777 1 Xe px 10 0.355348 1 Xe px 26460 14 -0.234325 1 Xe py 9 -0.182748 1 Xe pz 26461 26462 Vector 18 Occ=2.000000D+00 E=-5.346129D+00 26463 MO Center= -2.0D-16, 1.1D-16, 1.4D-16, r^2= 1.9D-01 26464 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26465 ----- ------------ --------------- ----- ------------ --------------- 26466 14 1.161826 1 Xe py 11 0.714552 1 Xe py 26467 15 0.253445 1 Xe pz 8 -0.209608 1 Xe py 26468 12 0.155875 1 Xe pz 26469 26470 Vector 19 Occ=2.000000D+00 E=-2.435977D+00 26471 MO Center= -1.9D-16, 1.3D-15, 9.0D-16, r^2= 2.5D-01 26472 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26473 ----- ------------ --------------- ----- ------------ --------------- 26474 33 1.000677 1 Xe dzz 31 -0.813847 1 Xe dyy 26475 27 -0.400327 1 Xe dzz 25 0.325584 1 Xe dyy 26476 29 0.214080 1 Xe dxy 32 0.204044 1 Xe dyz 26477 28 -0.186830 1 Xe dxx 26478 26479 Vector 20 Occ=2.000000D+00 E=-2.435977D+00 26480 MO Center= 1.2D-16, 1.9D-16, 1.2D-16, r^2= 2.5D-01 26481 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26482 ----- ------------ --------------- ----- ------------ --------------- 26483 29 1.667540 1 Xe dxy 23 -0.667110 1 Xe dxy 26484 28 0.447865 1 Xe dxx 32 0.301533 1 Xe dyz 26485 33 -0.270542 1 Xe dzz 22 -0.179171 1 Xe dxx 26486 31 -0.177323 1 Xe dyy 26487 26488 Vector 21 Occ=2.000000D+00 E=-2.435977D+00 26489 MO Center= 1.0D-16, 4.2D-17, -3.0D-17, r^2= 2.5D-01 26490 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26491 ----- ------------ --------------- ----- ------------ --------------- 26492 28 0.833139 1 Xe dxx 30 -0.817863 1 Xe dxz 26493 31 -0.613544 1 Xe dyy 32 -0.555436 1 Xe dyz 26494 29 -0.520110 1 Xe dxy 22 -0.333302 1 Xe dxx 26495 24 0.327191 1 Xe dxz 25 0.245452 1 Xe dyy 26496 26 0.222205 1 Xe dyz 33 -0.219594 1 Xe dzz 26497 26498 Vector 22 Occ=2.000000D+00 E=-2.435977D+00 26499 MO Center= 2.0D-16, -2.6D-17, 3.3D-17, r^2= 2.5D-01 26500 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26501 ----- ------------ --------------- ----- ------------ --------------- 26502 30 1.572590 1 Xe dxz 24 -0.629124 1 Xe dxz 26503 29 -0.482554 1 Xe dxy 28 0.465769 1 Xe dxx 26504 32 0.330804 1 Xe dyz 31 -0.302402 1 Xe dyy 26505 23 0.193049 1 Xe dxy 22 -0.186334 1 Xe dxx 26506 33 -0.163367 1 Xe dzz 26507 26508 Vector 23 Occ=2.000000D+00 E=-2.435977D+00 26509 MO Center= 1.7D-16, -2.5D-16, -3.8D-16, r^2= 2.5D-01 26510 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26511 ----- ------------ --------------- ----- ------------ --------------- 26512 32 1.713179 1 Xe dyz 26 -0.685368 1 Xe dyz 26513 30 -0.582502 1 Xe dxz 29 -0.394446 1 Xe dxy 26514 24 0.233034 1 Xe dxz 23 0.157801 1 Xe dxy 26515 26516 Vector 24 Occ=2.000000D+00 E=-7.480476D-01 26517 MO Center= -1.2D-14, -1.1D-15, -8.4D-15, r^2= 1.2D+00 26518 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26519 ----- ------------ --------------- ----- ------------ --------------- 26520 5 0.697477 1 Xe s 4 0.588208 1 Xe s 26521 6 -0.442871 1 Xe s 3 -0.283188 1 Xe s 26522 26523 Vector 25 Occ=2.000000D+00 E=-3.529515D-01 26524 MO Center= 1.7D-15, -8.3D-16, -3.3D-15, r^2= 1.7D+00 26525 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26526 ----- ------------ --------------- ----- ------------ --------------- 26527 17 0.909547 1 Xe py 14 0.540338 1 Xe py 26528 11 0.243846 1 Xe py 16 -0.236013 1 Xe px 26529 20 0.226237 1 Xe py 26530 26531 Vector 26 Occ=2.000000D+00 E=-3.529515D-01 26532 MO Center= 1.1D-14, 3.1D-15, -2.4D-15, r^2= 1.7D+00 26533 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26534 ----- ------------ --------------- ----- ------------ --------------- 26535 16 0.914175 1 Xe px 13 0.543087 1 Xe px 26536 10 0.245086 1 Xe px 17 0.235055 1 Xe py 26537 19 0.227389 1 Xe px 26538 26539 Vector 27 Occ=2.000000D+00 E=-3.529515D-01 26540 MO Center= -2.1D-15, 7.6D-16, 5.1D-15, r^2= 1.7D+00 26541 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26542 ----- ------------ --------------- ----- ------------ --------------- 26543 18 0.939426 1 Xe pz 15 0.558088 1 Xe pz 26544 12 0.251856 1 Xe pz 21 0.233669 1 Xe pz 26545 26546 Vector 28 Occ=0.000000D+00 E= 1.825619D-01 26547 MO Center= 1.1D-14, -5.5D-14, -8.9D-14, r^2= 4.2D+00 26548 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26549 ----- ------------ --------------- ----- ------------ --------------- 26550 6 4.992993 1 Xe s 5 1.740051 1 Xe s 26551 34 -1.250346 1 Xe dxx 37 -1.250346 1 Xe dyy 26552 39 -1.250346 1 Xe dzz 4 0.731653 1 Xe s 26553 28 0.665669 1 Xe dxx 31 0.665669 1 Xe dyy 26554 33 0.665669 1 Xe dzz 3 -0.388055 1 Xe s 26555 26556 Vector 29 Occ=0.000000D+00 E= 2.289830D-01 26557 MO Center= -3.6D-14, 2.1D-14, 1.3D-16, r^2= 5.0D+00 26558 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26559 ----- ------------ --------------- ----- ------------ --------------- 26560 19 1.316006 1 Xe px 16 -1.193665 1 Xe px 26561 13 -0.480756 1 Xe px 10 -0.205649 1 Xe px 26562 20 -0.198695 1 Xe py 17 0.180224 1 Xe py 26563 21 -0.152161 1 Xe pz 26564 26565 Vector 30 Occ=0.000000D+00 E= 2.289830D-01 26566 MO Center= 5.2D-15, 3.6D-14, -6.6D-15, r^2= 5.0D+00 26567 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26568 ----- ------------ --------------- ----- ------------ --------------- 26569 20 1.307949 1 Xe py 17 -1.186357 1 Xe py 26570 14 -0.477813 1 Xe py 21 -0.233942 1 Xe pz 26571 18 0.212194 1 Xe pz 11 -0.204390 1 Xe py 26572 19 0.170430 1 Xe px 16 -0.154586 1 Xe px 26573 26574 Vector 31 Occ=0.000000D+00 E= 2.289830D-01 26575 MO Center= 1.2D-14, 1.8D-14, 9.3D-14, r^2= 5.0D+00 26576 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26577 ----- ------------ --------------- ----- ------------ --------------- 26578 21 1.310200 1 Xe pz 18 -1.188398 1 Xe pz 26579 15 -0.478635 1 Xe pz 20 0.210464 1 Xe py 26580 12 -0.204741 1 Xe pz 17 -0.190899 1 Xe py 26581 19 0.183266 1 Xe px 16 -0.166229 1 Xe px 26582 26583 Vector 32 Occ=0.000000D+00 E= 3.170677D-01 26584 MO Center= 3.7D-15, -3.1D-15, 6.0D-15, r^2= 1.9D+00 26585 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26586 ----- ------------ --------------- ----- ------------ --------------- 26587 36 1.516284 1 Xe dxz 38 -0.934420 1 Xe dyz 26588 30 0.516561 1 Xe dxz 35 -0.347002 1 Xe dxy 26589 32 -0.318334 1 Xe dyz 24 -0.183814 1 Xe dxz 26590 26591 Vector 33 Occ=0.000000D+00 E= 3.170677D-01 26592 MO Center= 8.6D-15, -5.5D-15, -3.9D-15, r^2= 1.9D+00 26593 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26594 ----- ------------ --------------- ----- ------------ --------------- 26595 37 0.971777 1 Xe dyy 35 0.605371 1 Xe dxy 26596 34 -0.488575 1 Xe dxx 39 -0.483202 1 Xe dzz 26597 31 0.331061 1 Xe dyy 36 0.272652 1 Xe dxz 26598 29 0.206235 1 Xe dxy 38 0.174422 1 Xe dyz 26599 28 -0.166446 1 Xe dxx 33 -0.164615 1 Xe dzz 26600 26601 Vector 34 Occ=0.000000D+00 E= 3.170677D-01 26602 MO Center= -8.8D-17, 4.5D-16, 1.9D-15, r^2= 1.9D+00 26603 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26604 ----- ------------ --------------- ----- ------------ --------------- 26605 39 0.899531 1 Xe dzz 34 -0.721141 1 Xe dxx 26606 35 0.637313 1 Xe dxy 38 0.343934 1 Xe dyz 26607 33 0.306448 1 Xe dzz 28 -0.245675 1 Xe dxx 26608 36 0.240448 1 Xe dxz 29 0.217117 1 Xe dxy 26609 37 -0.178390 1 Xe dyy 26610 26611 Vector 35 Occ=0.000000D+00 E= 3.170677D-01 26612 MO Center= 1.7D-15, -6.7D-16, -9.1D-16, r^2= 1.9D+00 26613 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26614 ----- ------------ --------------- ----- ------------ --------------- 26615 35 1.361304 1 Xe dxy 34 0.579811 1 Xe dxx 26616 36 0.562241 1 Xe dxz 29 0.463764 1 Xe dxy 26617 37 -0.353640 1 Xe dyy 38 0.332059 1 Xe dyz 26618 39 -0.226170 1 Xe dzz 28 0.197527 1 Xe dxx 26619 30 0.191542 1 Xe dxz 23 -0.165026 1 Xe dxy 26620 26621 Vector 36 Occ=0.000000D+00 E= 3.170677D-01 26622 MO Center= -2.0D-15, -1.4D-14, 9.1D-15, r^2= 1.9D+00 26623 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26624 ----- ------------ --------------- ----- ------------ --------------- 26625 38 1.473839 1 Xe dyz 35 -0.747072 1 Xe dxy 26626 36 0.746279 1 Xe dxz 32 0.502101 1 Xe dyz 26627 29 -0.254509 1 Xe dxy 30 0.254239 1 Xe dxz 26628 26 -0.178668 1 Xe dyz 26629 26630 Vector 37 Occ=0.000000D+00 E= 1.198978D+00 26631 MO Center= -5.0D-16, 3.1D-16, -2.7D-16, r^2= 2.8D+00 26632 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26633 ----- ------------ --------------- ----- ------------ --------------- 26634 6 5.793046 1 Xe s 34 -2.743084 1 Xe dxx 26635 37 -2.743084 1 Xe dyy 39 -2.743084 1 Xe dzz 26636 28 1.526596 1 Xe dxx 31 1.526596 1 Xe dyy 26637 33 1.526596 1 Xe dzz 5 -1.389150 1 Xe s 26638 4 1.295122 1 Xe s 2 -0.152798 1 Xe s 26639 26640 26641 Task times cpu: 2.4s wall: 2.4s 26642 26643 26644 NWChem Input Module 26645 ------------------- 26646 26647 26648 26649 NWChem DFT Module 26650 ----------------- 26651 26652 26653 26654 26655 Summary of "ao basis" -> "ao basis" (cartesian) 26656 ------------------------------------------------------------------------------ 26657 Tag Description Shells Functions and Types 26658 ---------------- ------------------------------ ------ --------------------- 26659 Xe user specified 14 39 6s5p3d 26660 26661 26662 Caching 1-el integrals 26663 26664 General Information 26665 ------------------- 26666 SCF calculation type: DFT 26667 Wavefunction type: closed shell. 26668 No. of atoms : 1 26669 No. of electrons : 54 26670 Alpha electrons : 27 26671 Beta electrons : 27 26672 Charge : 0 26673 Spin multiplicity: 1 26674 Use of symmetry is: off; symmetry adaption is: off 26675 Maximum number of iterations: 30 26676 AO basis - number of functions: 39 26677 number of shells: 14 26678 Convergence on energy requested: 1.00D-06 26679 Convergence on density requested: 1.00D-05 26680 Convergence on gradient requested: 5.00D-04 26681 26682 XC Information 26683 -------------- 26684 Slater Exchange Functional 1.000 local 26685 VWN V Correlation Functional 1.000 local 26686 26687 Grid Information 26688 ---------------- 26689 Grid used for XC integration: medium 26690 Radial quadrature: Mura-Knowles 26691 Angular quadrature: Lebedev. 26692 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 26693 --- ---------- --------- --------- --------- 26694 Xe 1.40 123 6.0 590 26695 Grid pruning is: on 26696 Number of quadrature shells: 123 26697 Spatial weights used: Erf1 26698 26699 Convergence Information 26700 ----------------------- 26701 Convergence aids based upon iterative change in 26702 total energy or number of iterations. 26703 Levelshifting, if invoked, occurs when the 26704 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 26705 DIIS, if invoked, will attempt to extrapolate 26706 using up to (NFOCK): 10 stored Fock matrices. 26707 26708 Damping( 0%) Levelshifting(0.5) DIIS 26709 --------------- ------------------- --------------- 26710 dE on: start ASAP start 26711 dE off: 2 iters 30 iters 30 iters 26712 26713 26714 Screening Tolerance Information 26715 ------------------------------- 26716 Density screening/tol_rho: 1.00D-10 26717 AO Gaussian exp screening on grid/accAOfunc: 14 26718 CD Gaussian exp screening on grid/accCDfunc: 20 26719 XC Gaussian exp screening on grid/accXCfunc: 20 26720 Schwarz screening/accCoul: 1.00D-08 26721 26722 ================================== 26723 === Current Density Functional === 26724 ================================== 26725 26726 1.00000000 B97-D (S Grimme, J.Comp.Chem. 27, 1787 (2006) doi:10.1002/jcc.20495) 26727 GRIMME D2 Correction type 26728 1.25000000 C6 coefficient 26729 20.00000000 Alpha damping parameter 26730 26731 Superposition of Atomic Density Guess 26732 ------------------------------------- 26733 26734 Sum of atomic energies: -7231.25406038 26735 26736 Non-variational initial energy 26737 ------------------------------ 26738 26739 Total energy = -7231.254059 26740 1-e energy = -9930.471514 26741 2-e energy = 2699.217456 26742 HOMO = -0.458186 26743 LUMO = 0.296206 26744 26745 Time after variat. SCF: 170.6 26746 Time prior to 1st pass: 170.6 26747 26748 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 26749 Record size in doubles = 12289 No. of grid_pts per rec = 3070 26750 Max. records in memory = 8 Max. recs in file = 253312716 26751 26752 26753 Memory utilization after 1st SCF pass: 26754 Heap Space remaining (MW): 13.00 13002926 26755 Stack Space remaining (MW): 13.11 13106904 26756 26757 convergence iter energy DeltaE RMS-Dens Diis-err time 26758 ---------------- ----- ----------------- --------- --------- --------- ------ 26759 d= 0,ls=0.0,diis 1 -7238.1233705789 -7.24D+03 2.49D-02 6.84D+00 171.0 26760 d= 0,ls=0.0,diis 2 -7238.1314206544 -8.05D-03 1.16D-02 1.46D-02 171.3 26761 d= 0,ls=0.0,diis 3 -7238.1323907548 -9.70D-04 4.90D-03 7.90D-03 171.6 26762 d= 0,ls=0.0,diis 4 -7238.1335909390 -1.20D-03 3.72D-05 1.32D-07 172.0 26763 d= 0,ls=0.0,diis 5 -7238.1335909630 -2.40D-08 8.73D-06 1.89D-08 172.3 26764 26765 26766 Total DFT energy = -7238.133590962982 26767 One electron energy = -9933.715882180375 26768 Coulomb energy = 2881.379350963763 26769 Exchange-Corr. energy = -185.797059746371 26770 Nuclear repulsion energy = 0.000000000000 26771 26772 Numeric. integr. density = 54.000000031843 26773 26774 Total iterative time = 1.7s 26775 26776 26777 26778 DFT Final Molecular Orbital Analysis 26779 ------------------------------------ 26780 26781 Vector 17 Occ=2.000000D+00 E=-5.140151D+00 26782 MO Center= -2.0D-16, -8.5D-16, 1.6D-16, r^2= 1.9D-01 26783 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26784 ----- ------------ --------------- ----- ------------ --------------- 26785 13 0.921754 1 Xe px 10 0.566251 1 Xe px 26786 15 -0.540709 1 Xe pz 14 0.526067 1 Xe py 26787 12 -0.332168 1 Xe pz 11 0.323173 1 Xe py 26788 7 -0.165904 1 Xe px 26789 26790 Vector 18 Occ=2.000000D+00 E=-5.140151D+00 26791 MO Center= 7.2D-16, -6.8D-16, -2.6D-17, r^2= 1.9D-01 26792 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26793 ----- ------------ --------------- ----- ------------ --------------- 26794 13 0.750168 1 Xe px 15 0.744767 1 Xe pz 26795 14 -0.548919 1 Xe py 10 0.460843 1 Xe px 26796 12 0.457525 1 Xe pz 11 -0.337212 1 Xe py 26797 26798 Vector 19 Occ=2.000000D+00 E=-2.342198D+00 26799 MO Center= 3.3D-17, -1.4D-16, 6.9D-19, r^2= 2.5D-01 26800 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26801 ----- ------------ --------------- ----- ------------ --------------- 26802 29 1.866836 1 Xe dxy 23 -0.745180 1 Xe dxy 26803 26804 Vector 20 Occ=2.000000D+00 E=-2.342198D+00 26805 MO Center= 1.2D-16, -1.7D-16, 2.6D-15, r^2= 2.5D-01 26806 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26807 ----- ------------ --------------- ----- ------------ --------------- 26808 33 1.039744 1 Xe dzz 28 -0.764599 1 Xe dxx 26809 27 -0.415032 1 Xe dzz 22 0.305203 1 Xe dxx 26810 31 -0.275145 1 Xe dyy 26811 26812 Vector 21 Occ=2.000000D+00 E=-2.342198D+00 26813 MO Center= 1.6D-17, 2.4D-16, -2.8D-16, r^2= 2.5D-01 26814 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26815 ----- ------------ --------------- ----- ------------ --------------- 26816 32 1.858579 1 Xe dyz 26 -0.741884 1 Xe dyz 26817 26818 Vector 22 Occ=2.000000D+00 E=-2.342198D+00 26819 MO Center= -1.6D-16, -9.2D-20, 1.3D-17, r^2= 2.5D-01 26820 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26821 ----- ------------ --------------- ----- ------------ --------------- 26822 30 1.833822 1 Xe dxz 24 -0.732002 1 Xe dxz 26823 31 0.183502 1 Xe dyy 26824 26825 Vector 23 Occ=2.000000D+00 E=-2.342198D+00 26826 MO Center= -5.1D-16, -5.4D-16, -5.2D-17, r^2= 2.5D-01 26827 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26828 ----- ------------ --------------- ----- ------------ --------------- 26829 31 1.027121 1 Xe dyy 28 -0.746407 1 Xe dxx 26830 25 -0.409993 1 Xe dyy 30 -0.332072 1 Xe dxz 26831 22 0.297941 1 Xe dxx 33 -0.280714 1 Xe dzz 26832 26833 Vector 24 Occ=2.000000D+00 E=-6.674613D-01 26834 MO Center= 5.5D-16, -1.3D-15, 4.5D-16, r^2= 1.2D+00 26835 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26836 ----- ------------ --------------- ----- ------------ --------------- 26837 5 0.696684 1 Xe s 4 0.670677 1 Xe s 26838 6 -0.425862 1 Xe s 3 -0.289241 1 Xe s 26839 26840 Vector 25 Occ=2.000000D+00 E=-3.038980D-01 26841 MO Center= -8.8D-15, -5.9D-16, 2.5D-15, r^2= 1.7D+00 26842 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26843 ----- ------------ --------------- ----- ------------ --------------- 26844 18 0.807102 1 Xe pz 17 0.486660 1 Xe py 26845 15 0.476458 1 Xe pz 14 0.287290 1 Xe py 26846 12 0.214665 1 Xe pz 21 0.192838 1 Xe pz 26847 26848 Vector 26 Occ=2.000000D+00 E=-3.038980D-01 26849 MO Center= -2.8D-15, 4.2D-15, 7.6D-15, r^2= 1.7D+00 26850 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26851 ----- ------------ --------------- ----- ------------ --------------- 26852 16 0.730242 1 Xe px 17 0.565821 1 Xe py 26853 13 0.431085 1 Xe px 14 0.334022 1 Xe py 26854 18 -0.225961 1 Xe pz 10 0.194223 1 Xe px 26855 19 0.174474 1 Xe px 11 0.150492 1 Xe py 26856 26857 Vector 27 Occ=2.000000D+00 E=-3.038980D-01 26858 MO Center= 3.0D-15, -4.3D-17, 5.1D-15, r^2= 1.7D+00 26859 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26860 ----- ------------ --------------- ----- ------------ --------------- 26861 16 0.595816 1 Xe px 17 -0.589470 1 Xe py 26862 18 0.449438 1 Xe pz 13 0.351729 1 Xe px 26863 14 -0.347983 1 Xe py 15 0.265317 1 Xe pz 26864 10 0.158469 1 Xe px 11 -0.156782 1 Xe py 26865 26866 Vector 28 Occ=0.000000D+00 E= 1.519852D-01 26867 MO Center= -7.8D-14, -7.6D-14, -3.3D-13, r^2= 4.1D+00 26868 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26869 ----- ------------ --------------- ----- ------------ --------------- 26870 6 4.858340 1 Xe s 5 1.750339 1 Xe s 26871 34 -1.186207 1 Xe dxx 37 -1.186207 1 Xe dyy 26872 39 -1.186207 1 Xe dzz 4 0.731547 1 Xe s 26873 28 0.648795 1 Xe dxx 31 0.648795 1 Xe dyy 26874 33 0.648795 1 Xe dzz 3 -0.387289 1 Xe s 26875 26876 Vector 29 Occ=0.000000D+00 E= 1.891640D-01 26877 MO Center= 6.4D-14, 6.0D-14, 3.4D-13, r^2= 5.0D+00 26878 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26879 ----- ------------ --------------- ----- ------------ --------------- 26880 21 1.295069 1 Xe pz 18 -1.168311 1 Xe pz 26881 15 -0.468193 1 Xe pz 19 0.260876 1 Xe px 26882 16 -0.235342 1 Xe px 20 0.229691 1 Xe py 26883 17 -0.207210 1 Xe py 12 -0.199969 1 Xe pz 26884 26885 Vector 30 Occ=0.000000D+00 E= 1.891640D-01 26886 MO Center= -2.6D-15, -1.0D-16, 3.5D-15, r^2= 5.0D+00 26887 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26888 ----- ------------ --------------- ----- ------------ --------------- 26889 19 1.053138 1 Xe px 16 -0.950060 1 Xe px 26890 20 -0.827431 1 Xe py 17 0.746444 1 Xe py 26891 13 -0.380731 1 Xe px 14 0.299133 1 Xe py 26892 10 -0.162613 1 Xe px 26893 26894 Vector 31 Occ=0.000000D+00 E= 1.891640D-01 26895 MO Center= 1.4D-14, 6.8D-15, -1.0D-14, r^2= 5.0D+00 26896 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26897 ----- ------------ --------------- ----- ------------ --------------- 26898 20 1.029863 1 Xe py 17 -0.929063 1 Xe py 26899 19 0.787947 1 Xe px 16 -0.710825 1 Xe px 26900 14 -0.372316 1 Xe py 21 -0.341377 1 Xe pz 26901 18 0.307964 1 Xe pz 13 -0.284859 1 Xe px 26902 11 -0.159019 1 Xe py 26903 26904 Vector 32 Occ=0.000000D+00 E= 2.704847D-01 26905 MO Center= 1.6D-16, 2.6D-15, -3.7D-15, r^2= 1.9D+00 26906 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26907 ----- ------------ --------------- ----- ------------ --------------- 26908 39 1.007024 1 Xe dzz 37 -0.690912 1 Xe dyy 26909 33 0.339245 1 Xe dzz 34 -0.316112 1 Xe dxx 26910 35 -0.255709 1 Xe dxy 31 -0.232754 1 Xe dyy 26911 36 -0.176477 1 Xe dxz 38 0.158961 1 Xe dyz 26912 26913 Vector 33 Occ=0.000000D+00 E= 2.704847D-01 26914 MO Center= 6.3D-15, 3.4D-15, -8.8D-16, r^2= 1.9D+00 26915 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26916 ----- ------------ --------------- ----- ------------ --------------- 26917 35 1.235801 1 Xe dxy 34 -0.714843 1 Xe dxx 26918 37 0.433165 1 Xe dyy 29 0.416316 1 Xe dxy 26919 38 -0.417397 1 Xe dyz 39 0.281677 1 Xe dzz 26920 28 -0.240815 1 Xe dxx 36 0.217244 1 Xe dxz 26921 26922 Vector 34 Occ=0.000000D+00 E= 2.704847D-01 26923 MO Center= -2.1D-16, 3.4D-16, -1.3D-15, r^2= 1.9D+00 26924 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26925 ----- ------------ --------------- ----- ------------ --------------- 26926 38 1.726850 1 Xe dyz 32 0.581740 1 Xe dyz 26927 35 0.547870 1 Xe dxy 26 -0.206375 1 Xe dyz 26928 29 0.184566 1 Xe dxy 26929 26930 Vector 35 Occ=0.000000D+00 E= 2.704847D-01 26931 MO Center= 1.1D-15, 5.0D-15, -7.2D-15, r^2= 1.9D+00 26932 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26933 ----- ------------ --------------- ----- ------------ --------------- 26934 36 1.682612 1 Xe dxz 35 -0.603547 1 Xe dxy 26935 30 0.566837 1 Xe dxz 29 -0.203322 1 Xe dxy 26936 24 -0.201088 1 Xe dxz 34 -0.187027 1 Xe dxx 26937 26938 Vector 36 Occ=0.000000D+00 E= 2.704847D-01 26939 MO Center= 1.6D-15, -4.0D-15, -1.3D-15, r^2= 1.9D+00 26940 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26941 ----- ------------ --------------- ----- ------------ --------------- 26942 35 1.023497 1 Xe dxy 34 0.674991 1 Xe dxx 26943 37 -0.651161 1 Xe dyy 36 0.614064 1 Xe dxz 26944 29 0.344795 1 Xe dxy 38 -0.345783 1 Xe dyz 26945 28 0.227390 1 Xe dxx 31 -0.219362 1 Xe dyy 26946 30 0.206865 1 Xe dxz 26947 26948 Vector 37 Occ=0.000000D+00 E= 1.117510D+00 26949 MO Center= 5.9D-16, -4.5D-16, 1.1D-15, r^2= 2.8D+00 26950 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26951 ----- ------------ --------------- ----- ------------ --------------- 26952 6 5.884987 1 Xe s 34 -2.755112 1 Xe dxx 26953 37 -2.755112 1 Xe dyy 39 -2.755112 1 Xe dzz 26954 28 1.477412 1 Xe dxx 31 1.477412 1 Xe dyy 26955 33 1.477412 1 Xe dzz 5 -1.288797 1 Xe s 26956 4 1.200545 1 Xe s 2 -0.154058 1 Xe s 26957 26958 26959 Task times cpu: 2.2s wall: 2.2s 26960 26961 26962 NWChem Input Module 26963 ------------------- 26964 26965 26966 26967 NWChem DFT Module 26968 ----------------- 26969 26970 26971 26972 26973 Summary of "ao basis" -> "ao basis" (cartesian) 26974 ------------------------------------------------------------------------------ 26975 Tag Description Shells Functions and Types 26976 ---------------- ------------------------------ ------ --------------------- 26977 Xe user specified 14 39 6s5p3d 26978 26979 26980 Caching 1-el integrals 26981 26982 General Information 26983 ------------------- 26984 SCF calculation type: DFT 26985 Wavefunction type: closed shell. 26986 No. of atoms : 1 26987 No. of electrons : 54 26988 Alpha electrons : 27 26989 Beta electrons : 27 26990 Charge : 0 26991 Spin multiplicity: 1 26992 Use of symmetry is: off; symmetry adaption is: off 26993 Maximum number of iterations: 30 26994 AO basis - number of functions: 39 26995 number of shells: 14 26996 Convergence on energy requested: 1.00D-06 26997 Convergence on density requested: 1.00D-05 26998 Convergence on gradient requested: 5.00D-04 26999 27000 XC Information 27001 -------------- 27002 Slater Exchange Functional 1.000 local 27003 VWN V Correlation Functional 1.000 local 27004 27005 Grid Information 27006 ---------------- 27007 Grid used for XC integration: medium 27008 Radial quadrature: Mura-Knowles 27009 Angular quadrature: Lebedev. 27010 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 27011 --- ---------- --------- --------- --------- 27012 Xe 1.40 123 6.0 590 27013 Grid pruning is: on 27014 Number of quadrature shells: 123 27015 Spatial weights used: Erf1 27016 27017 Convergence Information 27018 ----------------------- 27019 Convergence aids based upon iterative change in 27020 total energy or number of iterations. 27021 Levelshifting, if invoked, occurs when the 27022 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 27023 DIIS, if invoked, will attempt to extrapolate 27024 using up to (NFOCK): 10 stored Fock matrices. 27025 27026 Damping( 0%) Levelshifting(0.5) DIIS 27027 --------------- ------------------- --------------- 27028 dE on: start ASAP start 27029 dE off: 2 iters 30 iters 30 iters 27030 27031 27032 Screening Tolerance Information 27033 ------------------------------- 27034 Density screening/tol_rho: 1.00D-10 27035 AO Gaussian exp screening on grid/accAOfunc: 14 27036 CD Gaussian exp screening on grid/accCDfunc: 20 27037 XC Gaussian exp screening on grid/accXCfunc: 20 27038 Schwarz screening/accCoul: 1.00D-08 27039 27040 ================================== 27041 === Current Density Functional === 27042 ================================== 27043 27044 1.00000000 B97-GGA1 (AJ Cohen, NC Handy, Chem.Phys.Lett. 316, 160 (2000) doi:10.1016/S0009-2614(99)01273-7) 27045 27046 Superposition of Atomic Density Guess 27047 ------------------------------------- 27048 27049 Sum of atomic energies: -7231.25406038 27050 27051 Non-variational initial energy 27052 ------------------------------ 27053 27054 Total energy = -7231.254059 27055 1-e energy = -9930.471514 27056 2-e energy = 2699.217456 27057 HOMO = -0.458186 27058 LUMO = 0.296206 27059 27060 Time after variat. SCF: 172.8 27061 Time prior to 1st pass: 172.8 27062 27063 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 27064 Record size in doubles = 12289 No. of grid_pts per rec = 3070 27065 Max. records in memory = 8 Max. recs in file = 253312716 27066 27067 27068 Memory utilization after 1st SCF pass: 27069 Heap Space remaining (MW): 13.00 13002926 27070 Stack Space remaining (MW): 13.11 13106904 27071 27072 convergence iter energy DeltaE RMS-Dens Diis-err time 27073 ---------------- ----- ----------------- --------- --------- --------- ------ 27074 d= 0,ls=0.0,diis 1 -7239.4962949000 -7.24D+03 3.01D-02 7.68D+00 173.1 27075 d= 0,ls=0.0,diis 2 -7239.5058748761 -9.58D-03 1.44D-02 2.32D-02 173.5 27076 d= 0,ls=0.0,diis 3 -7239.5076279624 -1.75D-03 5.81D-03 1.12D-02 173.8 27077 d= 0,ls=0.0,diis 4 -7239.5092646178 -1.64D-03 3.73D-05 1.23D-07 174.2 27078 d= 0,ls=0.0,diis 5 -7239.5092646306 -1.28D-08 7.40D-06 1.29D-08 174.5 27079 27080 27081 Total DFT energy = -7239.509264630608 27082 One electron energy = -9934.861812815183 27083 Coulomb energy = 2882.562767373412 27084 Exchange-Corr. energy = -187.210219188838 27085 Nuclear repulsion energy = 0.000000000000 27086 27087 Numeric. integr. density = 54.000000028456 27088 27089 Total iterative time = 1.7s 27090 27091 27092 27093 DFT Final Molecular Orbital Analysis 27094 ------------------------------------ 27095 27096 Vector 17 Occ=2.000000D+00 E=-5.157751D+00 27097 MO Center= -2.6D-17, 5.0D-16, 2.9D-16, r^2= 1.9D-01 27098 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27099 ----- ------------ --------------- ----- ------------ --------------- 27100 14 0.877567 1 Xe py 13 0.715675 1 Xe px 27101 11 0.538695 1 Xe py 10 0.439318 1 Xe px 27102 15 0.371946 1 Xe pz 12 0.228319 1 Xe pz 27103 8 -0.157772 1 Xe py 27104 27105 Vector 18 Occ=2.000000D+00 E=-5.157751D+00 27106 MO Center= -5.9D-16, -3.7D-16, 2.5D-16, r^2= 1.9D-01 27107 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27108 ----- ------------ --------------- ----- ------------ --------------- 27109 15 1.124407 1 Xe pz 12 0.690218 1 Xe pz 27110 13 -0.342924 1 Xe px 10 -0.210504 1 Xe px 27111 9 -0.202150 1 Xe pz 14 -0.196903 1 Xe py 27112 27113 Vector 19 Occ=2.000000D+00 E=-2.357185D+00 27114 MO Center= 1.4D-16, -1.4D-16, 4.0D-17, r^2= 2.5D-01 27115 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27116 ----- ------------ --------------- ----- ------------ --------------- 27117 29 1.770622 1 Xe dxy 23 -0.705912 1 Xe dxy 27118 30 -0.474791 1 Xe dxz 33 -0.210290 1 Xe dzz 27119 24 0.189290 1 Xe dxz 27120 27121 Vector 20 Occ=2.000000D+00 E=-2.357185D+00 27122 MO Center= 1.6D-16, -2.6D-17, -7.4D-17, r^2= 2.5D-01 27123 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27124 ----- ------------ --------------- ----- ------------ --------------- 27125 30 1.759550 1 Xe dxz 24 -0.701498 1 Xe dxz 27126 29 0.383616 1 Xe dxy 28 0.243156 1 Xe dxx 27127 33 -0.241432 1 Xe dzz 23 -0.152940 1 Xe dxy 27128 27129 Vector 21 Occ=2.000000D+00 E=-2.357185D+00 27130 MO Center= 2.3D-16, -6.6D-16, 8.8D-19, r^2= 2.5D-01 27131 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27132 ----- ------------ --------------- ----- ------------ --------------- 27133 32 0.960613 1 Xe dyz 33 -0.875377 1 Xe dzz 27134 31 0.627115 1 Xe dyy 26 -0.382978 1 Xe dyz 27135 27 0.348996 1 Xe dzz 29 -0.325953 1 Xe dxy 27136 25 -0.250018 1 Xe dyy 28 0.248262 1 Xe dxx 27137 30 -0.160800 1 Xe dxz 27138 27139 Vector 22 Occ=2.000000D+00 E=-2.357185D+00 27140 MO Center= -1.1D-16, 1.4D-16, -5.6D-17, r^2= 2.5D-01 27141 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27142 ----- ------------ --------------- ----- ------------ --------------- 27143 32 1.502693 1 Xe dyz 26 -0.599094 1 Xe dyz 27144 33 0.543422 1 Xe dzz 28 -0.459695 1 Xe dxx 27145 29 0.327985 1 Xe dxy 30 0.323002 1 Xe dxz 27146 27 -0.216652 1 Xe dzz 22 0.183271 1 Xe dxx 27147 27148 Vector 23 Occ=2.000000D+00 E=-2.357185D+00 27149 MO Center= -6.4D-16, -8.6D-16, 3.5D-16, r^2= 2.5D-01 27150 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27151 ----- ------------ --------------- ----- ------------ --------------- 27152 28 0.908021 1 Xe dxx 31 -0.867384 1 Xe dyy 27153 32 0.541695 1 Xe dyz 22 -0.362010 1 Xe dxx 27154 25 0.345809 1 Xe dyy 26 -0.215963 1 Xe dyz 27155 30 -0.213618 1 Xe dxz 27156 27157 Vector 24 Occ=2.000000D+00 E=-6.711482D-01 27158 MO Center= 8.8D-16, -3.9D-16, 1.5D-15, r^2= 1.2D+00 27159 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27160 ----- ------------ --------------- ----- ------------ --------------- 27161 5 0.696644 1 Xe s 4 0.678828 1 Xe s 27162 6 -0.398136 1 Xe s 3 -0.289386 1 Xe s 27163 27164 Vector 25 Occ=2.000000D+00 E=-3.072082D-01 27165 MO Center= 4.6D-15, 1.3D-14, -1.1D-14, r^2= 1.7D+00 27166 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27167 ----- ------------ --------------- ----- ------------ --------------- 27168 16 0.861172 1 Xe px 13 0.505542 1 Xe px 27169 18 -0.354814 1 Xe pz 17 -0.241460 1 Xe py 27170 10 0.227424 1 Xe px 15 -0.208290 1 Xe pz 27171 19 0.192247 1 Xe px 27172 27173 Vector 26 Occ=2.000000D+00 E=-3.072082D-01 27174 MO Center= 3.0D-15, -1.7D-15, 8.6D-15, r^2= 1.7D+00 27175 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27176 ----- ------------ --------------- ----- ------------ --------------- 27177 18 0.800521 1 Xe pz 15 0.469937 1 Xe pz 27178 16 0.421631 1 Xe px 17 0.327425 1 Xe py 27179 13 0.247514 1 Xe px 12 0.211407 1 Xe pz 27180 14 0.192212 1 Xe py 21 0.178707 1 Xe pz 27181 27182 Vector 27 Occ=2.000000D+00 E=-3.072082D-01 27183 MO Center= -3.9D-15, 2.2D-15, 6.4D-15, r^2= 1.7D+00 27184 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27185 ----- ------------ --------------- ----- ------------ --------------- 27186 17 0.871954 1 Xe py 14 0.511871 1 Xe py 27187 18 -0.398857 1 Xe pz 15 -0.234144 1 Xe pz 27188 11 0.230271 1 Xe py 20 0.194654 1 Xe py 27189 27190 Vector 28 Occ=0.000000D+00 E= 1.633026D-01 27191 MO Center= -1.5D-13, 3.6D-13, 3.0D-13, r^2= 4.1D+00 27192 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27193 ----- ------------ --------------- ----- ------------ --------------- 27194 6 4.821293 1 Xe s 5 1.755652 1 Xe s 27195 34 -1.168480 1 Xe dxx 37 -1.168480 1 Xe dyy 27196 39 -1.168480 1 Xe dzz 4 0.724642 1 Xe s 27197 28 0.640713 1 Xe dxx 31 0.640713 1 Xe dyy 27198 33 0.640713 1 Xe dzz 3 -0.386785 1 Xe s 27199 27200 Vector 29 Occ=0.000000D+00 E= 1.961705D-01 27201 MO Center= -1.3D-13, -1.1D-13, -1.1D-14, r^2= 5.1D+00 27202 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27203 ----- ------------ --------------- ----- ------------ --------------- 27204 19 0.997591 1 Xe px 16 -0.891992 1 Xe px 27205 20 0.889716 1 Xe py 17 -0.795535 1 Xe py 27206 13 -0.355687 1 Xe px 14 -0.317224 1 Xe py 27207 10 -0.151663 1 Xe px 27208 27209 Vector 30 Occ=0.000000D+00 E= 1.961705D-01 27210 MO Center= 2.1D-13, -1.6D-13, -3.3D-13, r^2= 5.1D+00 27211 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27212 ----- ------------ --------------- ----- ------------ --------------- 27213 21 1.107550 1 Xe pz 18 -0.990311 1 Xe pz 27214 19 -0.580440 1 Xe px 16 0.518998 1 Xe px 27215 20 0.489827 1 Xe py 17 -0.437977 1 Xe py 27216 15 -0.394892 1 Xe pz 13 0.206953 1 Xe px 27217 14 -0.174646 1 Xe py 12 -0.168380 1 Xe pz 27218 27219 Vector 31 Occ=0.000000D+00 E= 1.961705D-01 27220 MO Center= 7.9D-14, -8.8D-14, 8.0D-14, r^2= 5.1D+00 27221 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27222 ----- ------------ --------------- ----- ------------ --------------- 27223 20 0.878626 1 Xe py 17 -0.785619 1 Xe py 27224 21 -0.748409 1 Xe pz 19 -0.686592 1 Xe px 27225 18 0.669187 1 Xe pz 16 0.613913 1 Xe px 27226 14 -0.313270 1 Xe py 15 0.266842 1 Xe pz 27227 13 0.244801 1 Xe px 27228 27229 Vector 32 Occ=0.000000D+00 E= 2.649990D-01 27230 MO Center= -1.6D-14, -1.2D-14, -2.8D-14, r^2= 1.9D+00 27231 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27232 ----- ------------ --------------- ----- ------------ --------------- 27233 36 1.010590 1 Xe dxz 35 -0.827715 1 Xe dxy 27234 38 0.712028 1 Xe dyz 39 0.563462 1 Xe dzz 27235 37 -0.467998 1 Xe dyy 30 0.339030 1 Xe dxz 27236 29 -0.277679 1 Xe dxy 32 0.238869 1 Xe dyz 27237 33 0.189029 1 Xe dzz 31 -0.157003 1 Xe dyy 27238 27239 Vector 33 Occ=0.000000D+00 E= 2.649990D-01 27240 MO Center= -2.7D-15, 1.5D-16, -6.5D-15, r^2= 1.9D+00 27241 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27242 ----- ------------ --------------- ----- ------------ --------------- 27243 35 1.323830 1 Xe dxy 37 -0.608122 1 Xe dyy 27244 39 0.593579 1 Xe dzz 29 0.444115 1 Xe dxy 27245 38 -0.316522 1 Xe dyz 31 -0.204011 1 Xe dyy 27246 33 0.199132 1 Xe dzz 23 -0.157312 1 Xe dxy 27247 27248 Vector 34 Occ=0.000000D+00 E= 2.649990D-01 27249 MO Center= 1.4D-15, 4.1D-15, 2.8D-15, r^2= 1.9D+00 27250 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27251 ----- ------------ --------------- ----- ------------ --------------- 27252 38 0.990894 1 Xe dyz 35 0.917088 1 Xe dxy 27253 36 0.899653 1 Xe dxz 39 -0.433976 1 Xe dzz 27254 37 0.380801 1 Xe dyy 32 0.332422 1 Xe dyz 27255 29 0.307662 1 Xe dxy 30 0.301813 1 Xe dxz 27256 27257 Vector 35 Occ=0.000000D+00 E= 2.649990D-01 27258 MO Center= 2.8D-15, -2.7D-15, -1.8D-15, r^2= 1.9D+00 27259 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27260 ----- ------------ --------------- ----- ------------ --------------- 27261 38 -1.296764 1 Xe dyz 36 1.206286 1 Xe dxz 27262 32 -0.435035 1 Xe dyz 30 0.404681 1 Xe dxz 27263 39 -0.229230 1 Xe dzz 26 0.154096 1 Xe dyz 27264 27265 Vector 36 Occ=0.000000D+00 E= 2.649990D-01 27266 MO Center= -3.8D-15, -7.6D-15, -8.5D-15, r^2= 1.9D+00 27267 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27268 ----- ------------ --------------- ----- ------------ --------------- 27269 34 1.035373 1 Xe dxx 37 -0.598522 1 Xe dyy 27270 39 -0.436852 1 Xe dzz 28 0.347344 1 Xe dxx 27271 31 -0.200790 1 Xe dyy 38 0.184396 1 Xe dyz 27272 27273 Vector 37 Occ=0.000000D+00 E= 1.116495D+00 27274 MO Center= 8.3D-16, -1.1D-15, -2.1D-15, r^2= 2.9D+00 27275 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27276 ----- ------------ --------------- ----- ------------ --------------- 27277 6 5.914333 1 Xe s 34 -2.760528 1 Xe dxx 27278 37 -2.760528 1 Xe dyy 39 -2.760528 1 Xe dzz 27279 28 1.473657 1 Xe dxx 31 1.473657 1 Xe dyy 27280 33 1.473657 1 Xe dzz 5 -1.273049 1 Xe s 27281 4 1.189936 1 Xe s 2 -0.154390 1 Xe s 27282 27283 27284 Task times cpu: 2.2s wall: 2.2s 27285 27286 27287 NWChem Input Module 27288 ------------------- 27289 27290 27291 27292 NWChem DFT Module 27293 ----------------- 27294 27295 27296 27297 27298 Summary of "ao basis" -> "ao basis" (cartesian) 27299 ------------------------------------------------------------------------------ 27300 Tag Description Shells Functions and Types 27301 ---------------- ------------------------------ ------ --------------------- 27302 Xe user specified 14 39 6s5p3d 27303 27304 27305 Caching 1-el integrals 27306 27307 General Information 27308 ------------------- 27309 SCF calculation type: DFT 27310 Wavefunction type: closed shell. 27311 No. of atoms : 1 27312 No. of electrons : 54 27313 Alpha electrons : 27 27314 Beta electrons : 27 27315 Charge : 0 27316 Spin multiplicity: 1 27317 Use of symmetry is: off; symmetry adaption is: off 27318 Maximum number of iterations: 30 27319 AO basis - number of functions: 39 27320 number of shells: 14 27321 Convergence on energy requested: 1.00D-06 27322 Convergence on density requested: 1.00D-05 27323 Convergence on gradient requested: 5.00D-04 27324 27325 XC Information 27326 -------------- 27327 Slater Exchange Functional 1.000 local 27328 VWN V Correlation Functional 1.000 local 27329 27330 Grid Information 27331 ---------------- 27332 Grid used for XC integration: medium 27333 Radial quadrature: Mura-Knowles 27334 Angular quadrature: Lebedev. 27335 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 27336 --- ---------- --------- --------- --------- 27337 Xe 1.40 123 6.0 590 27338 Grid pruning is: on 27339 Number of quadrature shells: 123 27340 Spatial weights used: Erf1 27341 27342 Convergence Information 27343 ----------------------- 27344 Convergence aids based upon iterative change in 27345 total energy or number of iterations. 27346 Levelshifting, if invoked, occurs when the 27347 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 27348 DIIS, if invoked, will attempt to extrapolate 27349 using up to (NFOCK): 10 stored Fock matrices. 27350 27351 Damping( 0%) Levelshifting(0.5) DIIS 27352 --------------- ------------------- --------------- 27353 dE on: start ASAP start 27354 dE off: 2 iters 30 iters 30 iters 27355 27356 27357 Screening Tolerance Information 27358 ------------------------------- 27359 Density screening/tol_rho: 1.00D-10 27360 AO Gaussian exp screening on grid/accAOfunc: 14 27361 CD Gaussian exp screening on grid/accCDfunc: 20 27362 XC Gaussian exp screening on grid/accXCfunc: 20 27363 Schwarz screening/accCoul: 1.00D-08 27364 27365 ================================== 27366 === Current Density Functional === 27367 ================================== 27368 27369 0.21984700 Hartree-Fock Exchange 27370 1.00000000 B98 (HL Schmider, AD Becke, J.Chem.Phys. 108, 9624 (1998) doi:10.1063/1.476438) 27371 27372 Superposition of Atomic Density Guess 27373 ------------------------------------- 27374 27375 Sum of atomic energies: -7231.25406038 27376 27377 Non-variational initial energy 27378 ------------------------------ 27379 27380 Total energy = -7231.254059 27381 1-e energy = -9930.471514 27382 2-e energy = 2699.217456 27383 HOMO = -0.458186 27384 LUMO = 0.296206 27385 27386 Time after variat. SCF: 174.9 27387 Time prior to 1st pass: 174.9 27388 27389 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 27390 Record size in doubles = 12289 No. of grid_pts per rec = 3070 27391 Max. records in memory = 8 Max. recs in file = 253312716 27392 27393 27394 Memory utilization after 1st SCF pass: 27395 Heap Space remaining (MW): 13.00 13002926 27396 Stack Space remaining (MW): 13.11 13106904 27397 27398 convergence iter energy DeltaE RMS-Dens Diis-err time 27399 ---------------- ----- ----------------- --------- --------- --------- ------ 27400 d= 0,ls=0.0,diis 1 -7234.2516230369 -7.23D+03 1.33D-02 3.17D+00 175.3 27401 d= 0,ls=0.0,diis 2 -7234.2564736703 -4.85D-03 3.76D-03 2.12D-03 175.7 27402 d= 0,ls=0.0,diis 3 -7234.2566937927 -2.20D-04 1.41D-03 7.63D-04 176.1 27403 d= 0,ls=0.0,diis 4 -7234.2567995298 -1.06D-04 2.91D-05 2.24D-07 176.5 27404 d= 0,ls=0.0,diis 5 -7234.2567995710 -4.12D-08 2.19D-06 8.99D-10 176.9 27405 27406 27407 Total DFT energy = -7234.256799571026 27408 One electron energy = -9931.885721721943 27409 Coulomb energy = 2879.493129273225 27410 Exchange-Corr. energy = -181.864207122309 27411 Nuclear repulsion energy = 0.000000000000 27412 27413 Numeric. integr. density = 54.000000033841 27414 27415 Total iterative time = 2.0s 27416 27417 27418 27419 DFT Final Molecular Orbital Analysis 27420 ------------------------------------ 27421 27422 Vector 17 Occ=2.000000D+00 E=-5.298266D+00 27423 MO Center= 9.5D-16, -8.2D-17, 2.0D-16, r^2= 1.9D-01 27424 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27425 ----- ------------ --------------- ----- ------------ --------------- 27426 13 1.142174 1 Xe px 10 0.702761 1 Xe px 27427 15 -0.286684 1 Xe pz 7 -0.206151 1 Xe px 27428 12 -0.176392 1 Xe pz 14 -0.165143 1 Xe py 27429 27430 Vector 18 Occ=2.000000D+00 E=-5.298266D+00 27431 MO Center= -7.6D-16, -4.8D-16, 3.0D-15, r^2= 1.9D-01 27432 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27433 ----- ------------ --------------- ----- ------------ --------------- 27434 15 1.149700 1 Xe pz 12 0.707391 1 Xe pz 27435 13 0.267901 1 Xe px 9 -0.207509 1 Xe pz 27436 10 0.164835 1 Xe px 27437 27438 Vector 19 Occ=2.000000D+00 E=-2.412994D+00 27439 MO Center= -3.6D-16, -5.4D-16, -1.4D-15, r^2= 2.5D-01 27440 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27441 ----- ------------ --------------- ----- ------------ --------------- 27442 33 1.045441 1 Xe dzz 31 -0.742900 1 Xe dyy 27443 27 -0.418352 1 Xe dzz 28 -0.302541 1 Xe dxx 27444 25 0.297284 1 Xe dyy 27445 27446 Vector 20 Occ=2.000000D+00 E=-2.412994D+00 27447 MO Center= -1.1D-15, 1.1D-15, -4.4D-16, r^2= 2.5D-01 27448 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27449 ----- ------------ --------------- ----- ------------ --------------- 27450 28 1.033706 1 Xe dxx 31 -0.776119 1 Xe dyy 27451 22 -0.413656 1 Xe dxx 25 0.310578 1 Xe dyy 27452 33 -0.257587 1 Xe dzz 27453 27454 Vector 21 Occ=2.000000D+00 E=-2.412994D+00 27455 MO Center= 1.1D-16, -8.7D-16, -3.3D-16, r^2= 2.5D-01 27456 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27457 ----- ------------ --------------- ----- ------------ --------------- 27458 32 1.797162 1 Xe dyz 26 -0.719166 1 Xe dyz 27459 30 -0.397425 1 Xe dxz 29 0.282145 1 Xe dxy 27460 24 0.159037 1 Xe dxz 27461 27462 Vector 22 Occ=2.000000D+00 E=-2.412994D+00 27463 MO Center= -3.7D-17, 2.3D-16, 1.9D-18, r^2= 2.5D-01 27464 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27465 ----- ------------ --------------- ----- ------------ --------------- 27466 29 1.844208 1 Xe dxy 23 -0.737992 1 Xe dxy 27467 32 -0.284228 1 Xe dyz 27468 27469 Vector 23 Occ=2.000000D+00 E=-2.412994D+00 27470 MO Center= 4.3D-16, 1.1D-16, 2.8D-16, r^2= 2.5D-01 27471 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27472 ----- ------------ --------------- ----- ------------ --------------- 27473 30 1.822606 1 Xe dxz 24 -0.729348 1 Xe dxz 27474 32 0.397558 1 Xe dyz 26 -0.159090 1 Xe dyz 27475 27476 Vector 24 Occ=2.000000D+00 E=-7.355873D-01 27477 MO Center= 1.1D-15, 1.3D-15, 1.3D-15, r^2= 1.2D+00 27478 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27479 ----- ------------ --------------- ----- ------------ --------------- 27480 5 0.697142 1 Xe s 4 0.610892 1 Xe s 27481 6 -0.440466 1 Xe s 3 -0.285388 1 Xe s 27482 27483 Vector 25 Occ=2.000000D+00 E=-3.453607D-01 27484 MO Center= 1.8D-16, -5.6D-15, 2.1D-15, r^2= 1.7D+00 27485 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27486 ----- ------------ --------------- ----- ------------ --------------- 27487 16 0.792000 1 Xe px 18 0.503327 1 Xe pz 27488 13 0.470767 1 Xe px 15 0.299179 1 Xe pz 27489 10 0.212591 1 Xe px 19 0.196448 1 Xe px 27490 27491 Vector 26 Occ=2.000000D+00 E=-3.453607D-01 27492 MO Center= 8.2D-15, -5.0D-15, 1.1D-14, r^2= 1.7D+00 27493 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27494 ----- ------------ --------------- ----- ------------ --------------- 27495 17 0.895506 1 Xe py 14 0.532291 1 Xe py 27496 11 0.240374 1 Xe py 16 -0.238710 1 Xe px 27497 20 0.222122 1 Xe py 18 0.182837 1 Xe pz 27498 27499 Vector 27 Occ=2.000000D+00 E=-3.453607D-01 27500 MO Center= -2.9D-15, 8.9D-16, 4.5D-15, r^2= 1.7D+00 27501 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27502 ----- ------------ --------------- ----- ------------ --------------- 27503 18 0.778188 1 Xe pz 15 0.462556 1 Xe pz 27504 16 -0.456175 1 Xe px 17 -0.280484 1 Xe py 27505 13 -0.271152 1 Xe px 12 0.208883 1 Xe pz 27506 21 0.193022 1 Xe pz 14 -0.166720 1 Xe py 27507 27508 Vector 28 Occ=0.000000D+00 E= 1.766338D-01 27509 MO Center= -6.7D-14, 1.9D-14, -2.8D-14, r^2= 4.2D+00 27510 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27511 ----- ------------ --------------- ----- ------------ --------------- 27512 6 4.961562 1 Xe s 5 1.740460 1 Xe s 27513 34 -1.235538 1 Xe dxx 37 -1.235538 1 Xe dyy 27514 39 -1.235538 1 Xe dzz 4 0.737704 1 Xe s 27515 28 0.664659 1 Xe dxx 31 0.664659 1 Xe dyy 27516 33 0.664659 1 Xe dzz 3 -0.388344 1 Xe s 27517 27518 Vector 29 Occ=0.000000D+00 E= 2.160122D-01 27519 MO Center= 8.6D-14, -8.5D-15, 2.9D-14, r^2= 5.0D+00 27520 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27521 ----- ------------ --------------- ----- ------------ --------------- 27522 19 1.298865 1 Xe px 16 -1.177669 1 Xe px 27523 13 -0.474532 1 Xe px 21 0.303543 1 Xe pz 27524 18 -0.275219 1 Xe pz 10 -0.203122 1 Xe px 27525 27526 Vector 30 Occ=0.000000D+00 E= 2.160122D-01 27527 MO Center= -3.8D-15, -4.9D-15, 1.8D-14, r^2= 5.0D+00 27528 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27529 ----- ------------ --------------- ----- ------------ --------------- 27530 21 1.279689 1 Xe pz 18 -1.160282 1 Xe pz 27531 15 -0.467526 1 Xe pz 20 -0.289057 1 Xe py 27532 19 -0.271293 1 Xe px 17 0.262085 1 Xe py 27533 16 0.245979 1 Xe px 12 -0.200123 1 Xe pz 27534 27535 Vector 31 Occ=0.000000D+00 E= 2.160122D-01 27536 MO Center= -1.1D-15, -2.0D-14, -7.2D-15, r^2= 5.0D+00 27537 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27538 ----- ------------ --------------- ----- ------------ --------------- 27539 20 1.302166 1 Xe py 17 -1.180661 1 Xe py 27540 14 -0.475738 1 Xe py 21 0.254982 1 Xe pz 27541 18 -0.231190 1 Xe pz 11 -0.203638 1 Xe py 27542 19 -0.184680 1 Xe px 16 0.167447 1 Xe px 27543 27544 Vector 32 Occ=0.000000D+00 E= 3.076133D-01 27545 MO Center= -1.9D-15, -2.6D-15, 3.7D-16, r^2= 1.9D+00 27546 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27547 ----- ------------ --------------- ----- ------------ --------------- 27548 35 1.090896 1 Xe dxy 37 0.738107 1 Xe dyy 27549 39 -0.587164 1 Xe dzz 38 -0.501546 1 Xe dyz 27550 29 0.371926 1 Xe dxy 31 0.251648 1 Xe dyy 27551 33 -0.200186 1 Xe dzz 36 -0.194930 1 Xe dxz 27552 32 -0.170995 1 Xe dyz 34 -0.150943 1 Xe dxx 27553 27554 Vector 33 Occ=0.000000D+00 E= 3.076133D-01 27555 MO Center= -9.7D-15, 2.1D-15, -1.7D-16, r^2= 1.9D+00 27556 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27557 ----- ------------ --------------- ----- ------------ --------------- 27558 34 0.996718 1 Xe dxx 37 -0.552095 1 Xe dyy 27559 35 0.531684 1 Xe dxy 39 -0.444622 1 Xe dzz 27560 28 0.339817 1 Xe dxx 31 -0.188229 1 Xe dyy 27561 29 0.181270 1 Xe dxy 33 -0.151588 1 Xe dzz 27562 27563 Vector 34 Occ=0.000000D+00 E= 3.076133D-01 27564 MO Center= -3.4D-15, 1.0D-14, 1.5D-15, r^2= 1.9D+00 27565 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27566 ----- ------------ --------------- ----- ------------ --------------- 27567 35 1.083952 1 Xe dxy 39 0.731784 1 Xe dzz 27568 38 -0.655767 1 Xe dyz 37 -0.465716 1 Xe dyy 27569 29 0.369559 1 Xe dxy 34 -0.266067 1 Xe dxx 27570 33 0.249492 1 Xe dzz 36 0.230071 1 Xe dxz 27571 32 -0.223575 1 Xe dyz 31 -0.158780 1 Xe dyy 27572 27573 Vector 35 Occ=0.000000D+00 E= 3.076133D-01 27574 MO Center= -2.2D-15, 2.8D-15, -1.3D-15, r^2= 1.9D+00 27575 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27576 ----- ------------ --------------- ----- ------------ --------------- 27577 38 1.467103 1 Xe dyz 36 0.788374 1 Xe dxz 27578 35 0.696039 1 Xe dxy 32 0.500189 1 Xe dyz 27579 30 0.268785 1 Xe dxz 29 0.237305 1 Xe dxy 27580 26 -0.178056 1 Xe dyz 27581 27582 Vector 36 Occ=0.000000D+00 E= 3.076133D-01 27583 MO Center= -4.9D-15, 1.1D-14, -3.2D-14, r^2= 1.9D+00 27584 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27585 ----- ------------ --------------- ----- ------------ --------------- 27586 36 1.602947 1 Xe dxz 38 -0.680440 1 Xe dyz 27587 30 0.546503 1 Xe dxz 35 -0.414887 1 Xe dxy 27588 32 -0.231987 1 Xe dyz 24 -0.194543 1 Xe dxz 27589 37 0.164698 1 Xe dyy 39 -0.150083 1 Xe dzz 27590 27591 Vector 37 Occ=0.000000D+00 E= 1.174471D+00 27592 MO Center= -1.7D-16, 1.9D-17, 2.6D-16, r^2= 2.8D+00 27593 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27594 ----- ------------ --------------- ----- ------------ --------------- 27595 6 5.822133 1 Xe s 34 -2.750371 1 Xe dxx 27596 37 -2.750371 1 Xe dyy 39 -2.750371 1 Xe dzz 27597 28 1.528833 1 Xe dxx 31 1.528833 1 Xe dyy 27598 33 1.528833 1 Xe dzz 5 -1.374663 1 Xe s 27599 4 1.297671 1 Xe s 2 -0.152928 1 Xe s 27600 27601 27602 Task times cpu: 2.4s wall: 2.4s 27603 27604 27605 NWChem Input Module 27606 ------------------- 27607 27608 27609 27610 NWChem DFT Module 27611 ----------------- 27612 27613 27614 27615 27616 Summary of "ao basis" -> "ao basis" (cartesian) 27617 ------------------------------------------------------------------------------ 27618 Tag Description Shells Functions and Types 27619 ---------------- ------------------------------ ------ --------------------- 27620 Xe user specified 14 39 6s5p3d 27621 27622 27623 Caching 1-el integrals 27624 27625 General Information 27626 ------------------- 27627 SCF calculation type: DFT 27628 Wavefunction type: closed shell. 27629 No. of atoms : 1 27630 No. of electrons : 54 27631 Alpha electrons : 27 27632 Beta electrons : 27 27633 Charge : 0 27634 Spin multiplicity: 1 27635 Use of symmetry is: off; symmetry adaption is: off 27636 Maximum number of iterations: 30 27637 AO basis - number of functions: 39 27638 number of shells: 14 27639 Convergence on energy requested: 1.00D-06 27640 Convergence on density requested: 1.00D-05 27641 Convergence on gradient requested: 5.00D-04 27642 27643 XC Information 27644 -------------- 27645 Slater Exchange Functional 1.000 local 27646 VWN V Correlation Functional 1.000 local 27647 27648 Grid Information 27649 ---------------- 27650 Grid used for XC integration: medium 27651 Radial quadrature: Mura-Knowles 27652 Angular quadrature: Lebedev. 27653 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 27654 --- ---------- --------- --------- --------- 27655 Xe 1.40 123 6.0 590 27656 Grid pruning is: on 27657 Number of quadrature shells: 123 27658 Spatial weights used: Erf1 27659 27660 Convergence Information 27661 ----------------------- 27662 Convergence aids based upon iterative change in 27663 total energy or number of iterations. 27664 Levelshifting, if invoked, occurs when the 27665 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 27666 DIIS, if invoked, will attempt to extrapolate 27667 using up to (NFOCK): 10 stored Fock matrices. 27668 27669 Damping( 0%) Levelshifting(0.5) DIIS 27670 --------------- ------------------- --------------- 27671 dE on: start ASAP start 27672 dE off: 2 iters 30 iters 30 iters 27673 27674 27675 Screening Tolerance Information 27676 ------------------------------- 27677 Density screening/tol_rho: 1.00D-10 27678 AO Gaussian exp screening on grid/accAOfunc: 14 27679 CD Gaussian exp screening on grid/accCDfunc: 20 27680 XC Gaussian exp screening on grid/accXCfunc: 20 27681 Schwarz screening/accCoul: 1.00D-08 27682 27683 ================================== 27684 === Current Density Functional === 27685 ================================== 27686 27687 0.42000000 Hartree-Fock Exchange 27688 1.00000000 BB1K (Y Zhao, BJ Lynch, DG Truhlar, J.Phys.Chem. A 108, 2715 (2004) doi:10.1021/jp049908s) 27689 27690 Superposition of Atomic Density Guess 27691 ------------------------------------- 27692 27693 Sum of atomic energies: -7231.25406038 27694 27695 Non-variational initial energy 27696 ------------------------------ 27697 27698 Total energy = -7231.254059 27699 1-e energy = -9930.471514 27700 2-e energy = 2699.217456 27701 HOMO = -0.458186 27702 LUMO = 0.296206 27703 27704 Time after variat. SCF: 177.3 27705 Time prior to 1st pass: 177.3 27706 27707 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 27708 Record size in doubles = 12289 No. of grid_pts per rec = 3070 27709 Max. records in memory = 8 Max. recs in file = 253312716 27710 27711 27712 Memory utilization after 1st SCF pass: 27713 Heap Space remaining (MW): 13.00 13002926 27714 Stack Space remaining (MW): 13.11 13106904 27715 27716 convergence iter energy DeltaE RMS-Dens Diis-err time 27717 ---------------- ----- ----------------- --------- --------- --------- ------ 27718 d= 0,ls=0.0,diis 1 -7234.8248787339 -7.23D+03 1.02D-02 1.20D+00 177.7 27719 d= 0,ls=0.0,diis 2 -7234.8277118194 -2.83D-03 2.98D-03 1.71D-03 178.1 27720 d= 0,ls=0.0,diis 3 -7234.8279150250 -2.03D-04 9.54D-04 3.95D-04 178.5 27721 d= 0,ls=0.0,diis 4 -7234.8279623998 -4.74D-05 2.41D-05 1.65D-07 178.9 27722 d= 0,ls=0.0,diis 5 -7234.8279624234 -2.36D-08 1.94D-06 4.28D-10 179.2 27723 27724 27725 Total DFT energy = -7234.827962423420 27726 One electron energy = -9932.302650187139 27727 Coulomb energy = 2879.934920865114 27728 Exchange-Corr. energy = -182.460233101396 27729 Nuclear repulsion energy = 0.000000000000 27730 27731 Numeric. integr. density = 54.000000032826 27732 27733 Total iterative time = 1.9s 27734 27735 27736 27737 DFT Final Molecular Orbital Analysis 27738 ------------------------------------ 27739 27740 Vector 17 Occ=2.000000D+00 E=-5.482029D+00 27741 MO Center= -4.7D-17, 1.6D-16, 6.7D-16, r^2= 1.9D-01 27742 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27743 ----- ------------ --------------- ----- ------------ --------------- 27744 13 0.944903 1 Xe px 15 -0.667073 1 Xe pz 27745 10 0.580267 1 Xe px 12 -0.409651 1 Xe pz 27746 14 0.280035 1 Xe py 11 0.171970 1 Xe py 27747 7 -0.170046 1 Xe px 27748 27749 Vector 18 Occ=2.000000D+00 E=-5.482029D+00 27750 MO Center= -2.5D-16, 1.1D-16, -6.9D-16, r^2= 1.9D-01 27751 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27752 ----- ------------ --------------- ----- ------------ --------------- 27753 14 1.022390 1 Xe py 11 0.627852 1 Xe py 27754 15 0.597384 1 Xe pz 12 0.366855 1 Xe pz 27755 8 -0.183991 1 Xe py 27756 27757 Vector 19 Occ=2.000000D+00 E=-2.511646D+00 27758 MO Center= -5.8D-16, -2.3D-16, 1.9D-16, r^2= 2.5D-01 27759 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27760 ----- ------------ --------------- ----- ------------ --------------- 27761 33 1.074830 1 Xe dzz 28 -0.605924 1 Xe dxx 27762 31 -0.468906 1 Xe dyy 27 -0.429280 1 Xe dzz 27763 22 0.242002 1 Xe dxx 25 0.187278 1 Xe dyy 27764 27765 Vector 20 Occ=2.000000D+00 E=-2.511646D+00 27766 MO Center= 4.4D-17, -6.7D-17, -2.4D-17, r^2= 2.5D-01 27767 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27768 ----- ------------ --------------- ----- ------------ --------------- 27769 29 1.106259 1 Xe dxy 31 0.743486 1 Xe dyy 27770 28 -0.670101 1 Xe dxx 32 0.497555 1 Xe dyz 27771 23 -0.441833 1 Xe dxy 25 -0.296943 1 Xe dyy 27772 22 0.267634 1 Xe dxx 26 -0.198720 1 Xe dyz 27773 27774 Vector 21 Occ=2.000000D+00 E=-2.511646D+00 27775 MO Center= -6.2D-17, -3.8D-16, 2.0D-17, r^2= 2.5D-01 27776 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27777 ----- ------------ --------------- ----- ------------ --------------- 27778 29 1.477690 1 Xe dxy 23 -0.590180 1 Xe dxy 27779 31 -0.589058 1 Xe dyy 28 0.548092 1 Xe dxx 27780 25 0.235266 1 Xe dyy 22 -0.218904 1 Xe dxx 27781 27782 Vector 22 Occ=2.000000D+00 E=-2.511646D+00 27783 MO Center= 2.7D-17, 1.9D-17, -1.7D-16, r^2= 2.5D-01 27784 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27785 ----- ------------ --------------- ----- ------------ --------------- 27786 32 1.387957 1 Xe dyz 30 -1.196678 1 Xe dxz 27787 26 -0.554341 1 Xe dyz 24 0.477946 1 Xe dxz 27788 29 -0.235127 1 Xe dxy 27789 27790 Vector 23 Occ=2.000000D+00 E=-2.511646D+00 27791 MO Center= 1.1D-16, 7.4D-17, 2.8D-17, r^2= 2.5D-01 27792 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27793 ----- ------------ --------------- ----- ------------ --------------- 27794 30 1.431302 1 Xe dxz 32 1.144583 1 Xe dyz 27795 24 -0.571653 1 Xe dxz 26 -0.457139 1 Xe dyz 27796 31 -0.162546 1 Xe dyy 28 0.160285 1 Xe dxx 27797 29 -0.156964 1 Xe dxy 27798 27799 Vector 24 Occ=2.000000D+00 E=-7.909593D-01 27800 MO Center= 1.8D-15, 4.9D-15, 6.4D-16, r^2= 1.2D+00 27801 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27802 ----- ------------ --------------- ----- ------------ --------------- 27803 5 0.701372 1 Xe s 4 0.577477 1 Xe s 27804 6 -0.451731 1 Xe s 3 -0.282504 1 Xe s 27805 27806 Vector 25 Occ=2.000000D+00 E=-3.774317D-01 27807 MO Center= -3.4D-15, 3.5D-15, -4.2D-15, r^2= 1.7D+00 27808 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27809 ----- ------------ --------------- ----- ------------ --------------- 27810 18 0.897961 1 Xe pz 15 0.532053 1 Xe pz 27811 12 0.239650 1 Xe pz 17 0.222010 1 Xe py 27812 21 0.218614 1 Xe pz 16 0.206880 1 Xe px 27813 27814 Vector 26 Occ=2.000000D+00 E=-3.774317D-01 27815 MO Center= 7.1D-16, -2.2D-15, 4.6D-15, r^2= 1.7D+00 27816 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27817 ----- ------------ --------------- ----- ------------ --------------- 27818 16 0.827167 1 Xe px 13 0.490107 1 Xe px 27819 17 -0.456255 1 Xe py 14 -0.270337 1 Xe py 27820 10 0.220757 1 Xe px 19 0.201379 1 Xe px 27821 27822 Vector 27 Occ=2.000000D+00 E=-3.774317D-01 27823 MO Center= 8.3D-16, -1.5D-15, 8.6D-16, r^2= 1.7D+00 27824 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27825 ----- ------------ --------------- ----- ------------ --------------- 27826 17 0.800603 1 Xe py 14 0.474367 1 Xe py 27827 16 0.414026 1 Xe px 18 -0.293326 1 Xe pz 27828 13 0.245315 1 Xe px 11 0.213667 1 Xe py 27829 20 0.194911 1 Xe py 15 -0.173799 1 Xe pz 27830 27831 Vector 28 Occ=0.000000D+00 E= 2.058864D-01 27832 MO Center= 1.3D-13, 1.4D-13, 9.5D-14, r^2= 4.2D+00 27833 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27834 ----- ------------ --------------- ----- ------------ --------------- 27835 6 4.994491 1 Xe s 5 1.741755 1 Xe s 27836 34 -1.250899 1 Xe dxx 37 -1.250899 1 Xe dyy 27837 39 -1.250899 1 Xe dzz 4 0.726614 1 Xe s 27838 28 0.663485 1 Xe dxx 31 0.663485 1 Xe dyy 27839 33 0.663485 1 Xe dzz 3 -0.387720 1 Xe s 27840 27841 Vector 29 Occ=0.000000D+00 E= 2.456138D-01 27842 MO Center= -3.3D-14, 8.0D-15, -1.1D-13, r^2= 5.0D+00 27843 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27844 ----- ------------ --------------- ----- ------------ --------------- 27845 21 1.266284 1 Xe pz 18 -1.145231 1 Xe pz 27846 15 -0.460269 1 Xe pz 19 0.420338 1 Xe px 27847 16 -0.380155 1 Xe px 12 -0.196520 1 Xe pz 27848 13 -0.152785 1 Xe px 27849 27850 Vector 30 Occ=0.000000D+00 E= 2.456138D-01 27851 MO Center= 1.1D-14, -1.4D-13, -2.3D-14, r^2= 5.0D+00 27852 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27853 ----- ------------ --------------- ----- ------------ --------------- 27854 20 1.319296 1 Xe py 17 -1.193175 1 Xe py 27855 14 -0.479538 1 Xe py 11 -0.204747 1 Xe py 27856 21 0.182615 1 Xe pz 18 -0.165158 1 Xe pz 27857 19 -0.150059 1 Xe px 27858 27859 Vector 31 Occ=0.000000D+00 E= 2.456138D-01 27860 MO Center= -1.2D-13, -3.4D-14, 5.4D-14, r^2= 5.0D+00 27861 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27862 ----- ------------ --------------- ----- ------------ --------------- 27863 19 1.263806 1 Xe px 16 -1.142989 1 Xe px 27864 13 -0.459368 1 Xe px 21 -0.399479 1 Xe pz 27865 18 0.361290 1 Xe pz 20 0.199043 1 Xe py 27866 10 -0.196136 1 Xe px 17 -0.180015 1 Xe py 27867 27868 Vector 32 Occ=0.000000D+00 E= 3.434377D-01 27869 MO Center= -3.0D-15, 5.3D-15, 7.5D-16, r^2= 1.9D+00 27870 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27871 ----- ------------ --------------- ----- ------------ --------------- 27872 37 1.015434 1 Xe dyy 34 -0.726779 1 Xe dxx 27873 31 0.345033 1 Xe dyy 39 -0.288655 1 Xe dzz 27874 28 -0.246952 1 Xe dxx 27875 27876 Vector 33 Occ=0.000000D+00 E= 3.434377D-01 27877 MO Center= 2.1D-14, 8.0D-15, 1.2D-15, r^2= 1.9D+00 27878 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27879 ----- ------------ --------------- ----- ------------ --------------- 27880 39 0.888616 1 Xe dzz 34 -0.641489 1 Xe dxx 27881 36 0.621916 1 Xe dxz 35 -0.613348 1 Xe dxy 27882 33 0.301942 1 Xe dzz 37 -0.247127 1 Xe dyy 27883 28 -0.217971 1 Xe dxx 30 0.211320 1 Xe dxz 27884 29 -0.208409 1 Xe dxy 27885 27886 Vector 34 Occ=0.000000D+00 E= 3.434377D-01 27887 MO Center= -3.9D-15, 1.5D-14, -1.9D-14, r^2= 1.9D+00 27888 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27889 ----- ------------ --------------- ----- ------------ --------------- 27890 36 -1.129917 1 Xe dxz 35 1.075244 1 Xe dxy 27891 39 0.477246 1 Xe dzz 34 -0.400408 1 Xe dxx 27892 30 -0.383933 1 Xe dxz 29 0.365356 1 Xe dxy 27893 38 0.289030 1 Xe dyz 33 0.162163 1 Xe dzz 27894 27895 Vector 35 Occ=0.000000D+00 E= 3.434377D-01 27896 MO Center= -1.7D-15, -4.5D-15, -3.5D-15, r^2= 1.9D+00 27897 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27898 ----- ------------ --------------- ----- ------------ --------------- 27899 35 1.325694 1 Xe dxy 36 1.222672 1 Xe dxz 27900 29 0.450457 1 Xe dxy 30 0.415451 1 Xe dxz 27901 38 -0.219949 1 Xe dyz 23 -0.160020 1 Xe dxy 27902 27903 Vector 36 Occ=0.000000D+00 E= 3.434377D-01 27904 MO Center= -6.6D-16, -2.1D-15, 3.7D-15, r^2= 1.9D+00 27905 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27906 ----- ------------ --------------- ----- ------------ --------------- 27907 38 1.774074 1 Xe dyz 32 0.602811 1 Xe dyz 27908 36 0.381902 1 Xe dxz 26 -0.214143 1 Xe dyz 27909 27910 Vector 37 Occ=0.000000D+00 E= 1.219080D+00 27911 MO Center= -1.0D-16, -1.8D-16, -4.0D-17, r^2= 2.8D+00 27912 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27913 ----- ------------ --------------- ----- ------------ --------------- 27914 6 5.810087 1 Xe s 34 -2.755531 1 Xe dxx 27915 37 -2.755531 1 Xe dyy 39 -2.755531 1 Xe dzz 27916 28 1.571368 1 Xe dxx 31 1.571368 1 Xe dyy 27917 33 1.571368 1 Xe dzz 5 -1.422375 1 Xe s 27918 4 1.378042 1 Xe s 2 -0.151155 1 Xe s 27919 27920 27921 Task times cpu: 2.4s wall: 2.4s 27922 27923 27924 NWChem Input Module 27925 ------------------- 27926 27927 27928 27929 NWChem DFT Module 27930 ----------------- 27931 27932 27933 27934 27935 Summary of "ao basis" -> "ao basis" (cartesian) 27936 ------------------------------------------------------------------------------ 27937 Tag Description Shells Functions and Types 27938 ---------------- ------------------------------ ------ --------------------- 27939 Xe user specified 14 39 6s5p3d 27940 27941 27942 Caching 1-el integrals 27943 27944 General Information 27945 ------------------- 27946 SCF calculation type: DFT 27947 Wavefunction type: closed shell. 27948 No. of atoms : 1 27949 No. of electrons : 54 27950 Alpha electrons : 27 27951 Beta electrons : 27 27952 Charge : 0 27953 Spin multiplicity: 1 27954 Use of symmetry is: off; symmetry adaption is: off 27955 Maximum number of iterations: 30 27956 AO basis - number of functions: 39 27957 number of shells: 14 27958 Convergence on energy requested: 1.00D-06 27959 Convergence on density requested: 1.00D-05 27960 Convergence on gradient requested: 5.00D-04 27961 27962 XC Information 27963 -------------- 27964 Slater Exchange Functional 1.000 local 27965 VWN V Correlation Functional 1.000 local 27966 27967 Grid Information 27968 ---------------- 27969 Grid used for XC integration: medium 27970 Radial quadrature: Mura-Knowles 27971 Angular quadrature: Lebedev. 27972 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 27973 --- ---------- --------- --------- --------- 27974 Xe 1.40 123 6.0 590 27975 Grid pruning is: on 27976 Number of quadrature shells: 123 27977 Spatial weights used: Erf1 27978 27979 Convergence Information 27980 ----------------------- 27981 Convergence aids based upon iterative change in 27982 total energy or number of iterations. 27983 Levelshifting, if invoked, occurs when the 27984 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 27985 DIIS, if invoked, will attempt to extrapolate 27986 using up to (NFOCK): 10 stored Fock matrices. 27987 27988 Damping( 0%) Levelshifting(0.5) DIIS 27989 --------------- ------------------- --------------- 27990 dE on: start ASAP start 27991 dE off: 2 iters 30 iters 30 iters 27992 27993 27994 Screening Tolerance Information 27995 ------------------------------- 27996 Density screening/tol_rho: 1.00D-10 27997 AO Gaussian exp screening on grid/accAOfunc: 14 27998 CD Gaussian exp screening on grid/accCDfunc: 20 27999 XC Gaussian exp screening on grid/accXCfunc: 20 28000 Schwarz screening/accCoul: 1.00D-08 28001 28002 ================================== 28003 === Current Density Functional === 28004 ================================== 28005 28006 0.50000000 Hartree-Fock Exchange 28007 1.00000000 BECKEHANDH (AD Becke, J.Chem.Phys. 98, 1372 (1993) doi:10.1063/1.464304) 28008 28009 Superposition of Atomic Density Guess 28010 ------------------------------------- 28011 28012 Sum of atomic energies: -7231.25406038 28013 28014 Non-variational initial energy 28015 ------------------------------ 28016 28017 Total energy = -7231.254059 28018 1-e energy = -9930.471514 28019 2-e energy = 2699.217456 28020 HOMO = -0.458186 28021 LUMO = 0.296206 28022 28023 Time after variat. SCF: 179.6 28024 Time prior to 1st pass: 179.6 28025 28026 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 28027 Record size in doubles = 12289 No. of grid_pts per rec = 3070 28028 Max. records in memory = 8 Max. recs in file = 253312716 28029 28030 28031 Memory utilization after 1st SCF pass: 28032 Heap Space remaining (MW): 13.00 13002926 28033 Stack Space remaining (MW): 13.11 13106904 28034 28035 convergence iter energy DeltaE RMS-Dens Diis-err time 28036 ---------------- ----- ----------------- --------- --------- --------- ------ 28037 d= 0,ls=0.0,diis 1 -7229.6311615323 -7.23D+03 7.99D-03 3.45D+00 180.0 28038 d= 0,ls=0.0,diis 2 -7229.6342409942 -3.08D-03 1.09D-03 3.16D-04 180.4 28039 d= 0,ls=0.0,diis 3 -7229.6342732348 -3.22D-05 3.45D-04 4.59D-05 180.8 28040 d= 0,ls=0.0,diis 4 -7229.6342786004 -5.37D-06 2.59D-05 2.40D-07 181.1 28041 d= 0,ls=0.0,diis 5 -7229.6342786354 -3.50D-08 2.74D-06 8.98D-10 181.5 28042 28043 28044 Total DFT energy = -7229.634278635397 28045 One electron energy = -9931.096481301187 28046 Coulomb energy = 2878.682803452008 28047 Exchange-Corr. energy = -177.220600786218 28048 Nuclear repulsion energy = 0.000000000000 28049 28050 Numeric. integr. density = 54.000000035872 28051 28052 Total iterative time = 1.9s 28053 28054 28055 28056 DFT Final Molecular Orbital Analysis 28057 ------------------------------------ 28058 28059 Vector 17 Occ=2.000000D+00 E=-5.547190D+00 28060 MO Center= 2.6D-17, -1.1D-15, -1.6D-15, r^2= 1.9D-01 28061 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28062 ----- ------------ --------------- ----- ------------ --------------- 28063 15 1.158277 1 Xe pz 12 0.712034 1 Xe pz 28064 14 0.216543 1 Xe py 9 -0.208838 1 Xe pz 28065 13 0.159511 1 Xe px 28066 28067 Vector 18 Occ=2.000000D+00 E=-5.547190D+00 28068 MO Center= -1.2D-15, -3.7D-16, 7.0D-16, r^2= 1.9D-01 28069 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28070 ----- ------------ --------------- ----- ------------ --------------- 28071 13 1.169911 1 Xe px 10 0.719186 1 Xe px 28072 7 -0.210935 1 Xe px 14 -0.168694 1 Xe py 28073 28074 Vector 19 Occ=2.000000D+00 E=-2.539970D+00 28075 MO Center= 6.7D-16, 2.3D-15, -6.1D-16, r^2= 2.5D-01 28076 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28077 ----- ------------ --------------- ----- ------------ --------------- 28078 31 1.074736 1 Xe dyy 28 -0.595995 1 Xe dxx 28079 33 -0.478741 1 Xe dzz 25 -0.429548 1 Xe dyy 28080 22 0.238206 1 Xe dxx 27 0.191342 1 Xe dzz 28081 28082 Vector 20 Occ=2.000000D+00 E=-2.539970D+00 28083 MO Center= -1.3D-16, 4.7D-17, -1.6D-16, r^2= 2.5D-01 28084 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28085 ----- ------------ --------------- ----- ------------ --------------- 28086 33 -0.934145 1 Xe dzz 28 0.858466 1 Xe dxx 28087 29 -0.484567 1 Xe dxy 27 0.373357 1 Xe dzz 28088 22 -0.343110 1 Xe dxx 23 0.193671 1 Xe dxy 28089 28090 Vector 21 Occ=2.000000D+00 E=-2.539970D+00 28091 MO Center= -1.3D-16, 1.3D-16, -3.3D-16, r^2= 2.5D-01 28092 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28093 ----- ------------ --------------- ----- ------------ --------------- 28094 32 1.698191 1 Xe dyz 29 0.754272 1 Xe dxy 28095 26 -0.678729 1 Xe dyz 23 -0.301466 1 Xe dxy 28096 30 0.155991 1 Xe dxz 28097 28098 Vector 22 Occ=2.000000D+00 E=-2.539970D+00 28099 MO Center= 3.9D-16, 4.1D-17, -3.5D-17, r^2= 2.5D-01 28100 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28101 ----- ------------ --------------- ----- ------------ --------------- 28102 29 1.636114 1 Xe dxy 32 -0.745036 1 Xe dyz 28103 23 -0.653919 1 Xe dxy 26 0.297774 1 Xe dyz 28104 28 0.259659 1 Xe dxx 33 -0.238408 1 Xe dzz 28105 28106 Vector 23 Occ=2.000000D+00 E=-2.539970D+00 28107 MO Center= -6.8D-17, 1.2D-17, -5.6D-16, r^2= 2.5D-01 28108 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28109 ----- ------------ --------------- ----- ------------ --------------- 28110 30 1.858799 1 Xe dxz 24 -0.742920 1 Xe dxz 28111 32 -0.161418 1 Xe dyz 28112 28113 Vector 24 Occ=2.000000D+00 E=-8.102211D-01 28114 MO Center= 7.6D-15, -1.7D-15, 1.7D-14, r^2= 1.2D+00 28115 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28116 ----- ------------ --------------- ----- ------------ --------------- 28117 5 0.694238 1 Xe s 4 0.574185 1 Xe s 28118 6 -0.474474 1 Xe s 3 -0.282481 1 Xe s 28119 28120 Vector 25 Occ=2.000000D+00 E=-3.839444D-01 28121 MO Center= 3.3D-15, -1.5D-16, -2.3D-15, r^2= 1.8D+00 28122 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28123 ----- ------------ --------------- ----- ------------ --------------- 28124 18 0.885844 1 Xe pz 15 0.527826 1 Xe pz 28125 17 -0.272459 1 Xe py 12 0.238125 1 Xe pz 28126 21 0.227735 1 Xe pz 14 -0.162344 1 Xe py 28127 28128 Vector 26 Occ=2.000000D+00 E=-3.839444D-01 28129 MO Center= -3.3D-15, 3.9D-15, 7.9D-15, r^2= 1.8D+00 28130 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28131 ----- ------------ --------------- ----- ------------ --------------- 28132 17 0.817478 1 Xe py 14 0.487091 1 Xe py 28133 16 -0.423523 1 Xe px 13 -0.252354 1 Xe px 28134 11 0.219748 1 Xe py 20 0.210159 1 Xe py 28135 18 0.181258 1 Xe pz 28136 28137 Vector 27 Occ=2.000000D+00 E=-3.839444D-01 28138 MO Center= -6.3D-15, -3.2D-15, -1.1D-15, r^2= 1.8D+00 28139 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28140 ----- ------------ --------------- ----- ------------ --------------- 28141 16 0.824367 1 Xe px 13 0.491196 1 Xe px 28142 17 0.371473 1 Xe py 18 0.250845 1 Xe pz 28143 10 0.221600 1 Xe px 14 0.221341 1 Xe py 28144 19 0.211930 1 Xe px 28145 28146 Vector 28 Occ=0.000000D+00 E= 2.178494D-01 28147 MO Center= 9.6D-14, 4.3D-14, -9.4D-14, r^2= 4.2D+00 28148 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28149 ----- ------------ --------------- ----- ------------ --------------- 28150 6 5.040107 1 Xe s 5 1.731287 1 Xe s 28151 34 -1.273787 1 Xe dxx 37 -1.273787 1 Xe dyy 28152 39 -1.273787 1 Xe dzz 4 0.745916 1 Xe s 28153 28 0.678860 1 Xe dxx 31 0.678860 1 Xe dyy 28154 33 0.678860 1 Xe dzz 3 -0.389228 1 Xe s 28155 28156 Vector 29 Occ=0.000000D+00 E= 2.586363D-01 28157 MO Center= -3.6D-15, -1.4D-14, 9.4D-14, r^2= 5.0D+00 28158 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28159 ----- ------------ --------------- ----- ------------ --------------- 28160 21 -1.325810 1 Xe pz 18 1.208028 1 Xe pz 28161 15 0.487682 1 Xe pz 12 0.208546 1 Xe pz 28162 20 0.178864 1 Xe py 17 -0.162974 1 Xe py 28163 28164 Vector 30 Occ=0.000000D+00 E= 2.586363D-01 28165 MO Center= -2.4D-15, -1.9D-14, -2.1D-15, r^2= 5.0D+00 28166 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28167 ----- ------------ --------------- ----- ------------ --------------- 28168 20 -1.317697 1 Xe py 17 1.200636 1 Xe py 28169 14 0.484698 1 Xe py 11 0.207270 1 Xe py 28170 21 -0.172822 1 Xe pz 19 0.158979 1 Xe px 28171 18 0.157469 1 Xe pz 28172 28173 Vector 31 Occ=0.000000D+00 E= 2.586363D-01 28174 MO Center= -9.0D-14, -1.8D-14, -5.0D-15, r^2= 5.0D+00 28175 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28176 ----- ------------ --------------- ----- ------------ --------------- 28177 19 -1.328341 1 Xe px 16 1.210335 1 Xe px 28178 13 0.488613 1 Xe px 10 0.208944 1 Xe px 28179 20 -0.152150 1 Xe py 28180 28181 Vector 32 Occ=0.000000D+00 E= 3.719863D-01 28182 MO Center= 3.3D-15, -3.7D-16, 4.3D-15, r^2= 1.9D+00 28183 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28184 ----- ------------ --------------- ----- ------------ --------------- 28185 37 0.941822 1 Xe dyy 36 -0.698787 1 Xe dxz 28186 39 -0.540359 1 Xe dzz 34 -0.401463 1 Xe dxx 28187 38 -0.368106 1 Xe dyz 31 0.321324 1 Xe dyy 28188 30 -0.238407 1 Xe dxz 33 -0.184355 1 Xe dzz 28189 28190 Vector 33 Occ=0.000000D+00 E= 3.719863D-01 28191 MO Center= 8.3D-16, 1.6D-15, 1.9D-15, r^2= 1.9D+00 28192 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28193 ----- ------------ --------------- ----- ------------ --------------- 28194 35 1.433575 1 Xe dxy 36 0.826794 1 Xe dxz 28195 38 0.531744 1 Xe dyz 29 0.489096 1 Xe dxy 28196 30 0.282079 1 Xe dxz 39 -0.276319 1 Xe dzz 28197 37 0.254076 1 Xe dyy 32 0.181416 1 Xe dyz 28198 23 -0.173918 1 Xe dxy 28199 28200 Vector 34 Occ=0.000000D+00 E= 3.719863D-01 28201 MO Center= 2.8D-15, 9.6D-16, -4.9D-15, r^2= 1.9D+00 28202 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28203 ----- ------------ --------------- ----- ------------ --------------- 28204 36 1.135124 1 Xe dxz 35 -0.968890 1 Xe dxy 28205 38 0.589641 1 Xe dyz 34 -0.458122 1 Xe dxx 28206 30 0.387273 1 Xe dxz 37 0.386956 1 Xe dyy 28207 29 -0.330558 1 Xe dxy 32 0.201169 1 Xe dyz 28208 28 -0.156298 1 Xe dxx 28209 28210 Vector 35 Occ=0.000000D+00 E= 3.719863D-01 28211 MO Center= -5.8D-15, 4.9D-16, -4.9D-15, r^2= 1.9D+00 28212 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28213 ----- ------------ --------------- ----- ------------ --------------- 28214 38 1.019386 1 Xe dyz 36 -0.801886 1 Xe dxz 28215 39 0.616439 1 Xe dzz 34 -0.610019 1 Xe dxx 28216 32 0.347786 1 Xe dyz 35 0.343205 1 Xe dxy 28217 30 -0.273581 1 Xe dxz 33 0.210312 1 Xe dzz 28218 28 -0.208121 1 Xe dxx 28219 28220 Vector 36 Occ=0.000000D+00 E= 3.719863D-01 28221 MO Center= -3.9D-15, 6.5D-15, -1.3D-14, r^2= 1.9D+00 28222 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28223 ----- ------------ --------------- ----- ------------ --------------- 28224 38 1.224419 1 Xe dyz 34 0.598132 1 Xe dxx 28225 39 -0.589937 1 Xe dzz 36 -0.448176 1 Xe dxz 28226 35 -0.438760 1 Xe dxy 32 0.417738 1 Xe dyz 28227 28 0.204066 1 Xe dxx 33 -0.201270 1 Xe dzz 28228 30 -0.152905 1 Xe dxz 28229 28230 Vector 37 Occ=0.000000D+00 E= 1.252633D+00 28231 MO Center= 1.0D-16, -1.6D-17, 2.2D-15, r^2= 2.7D+00 28232 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28233 ----- ------------ --------------- ----- ------------ --------------- 28234 6 5.780070 1 Xe s 34 -2.752104 1 Xe dxx 28235 37 -2.752104 1 Xe dyy 39 -2.752104 1 Xe dzz 28236 28 1.589109 1 Xe dxx 31 1.589109 1 Xe dyy 28237 33 1.589109 1 Xe dzz 5 -1.453139 1 Xe s 28238 4 1.413796 1 Xe s 2 -0.150567 1 Xe s 28239 28240 28241 Task times cpu: 2.3s wall: 2.3s 28242 28243 28244 NWChem Input Module 28245 ------------------- 28246 28247 28248 28249 NWChem DFT Module 28250 ----------------- 28251 28252 28253 28254 28255 Summary of "ao basis" -> "ao basis" (cartesian) 28256 ------------------------------------------------------------------------------ 28257 Tag Description Shells Functions and Types 28258 ---------------- ------------------------------ ------ --------------------- 28259 Xe user specified 14 39 6s5p3d 28260 28261 28262 Caching 1-el integrals 28263 28264 General Information 28265 ------------------- 28266 SCF calculation type: DFT 28267 Wavefunction type: closed shell. 28268 No. of atoms : 1 28269 No. of electrons : 54 28270 Alpha electrons : 27 28271 Beta electrons : 27 28272 Charge : 0 28273 Spin multiplicity: 1 28274 Use of symmetry is: off; symmetry adaption is: off 28275 Maximum number of iterations: 30 28276 AO basis - number of functions: 39 28277 number of shells: 14 28278 Convergence on energy requested: 1.00D-06 28279 Convergence on density requested: 1.00D-05 28280 Convergence on gradient requested: 5.00D-04 28281 28282 XC Information 28283 -------------- 28284 Slater Exchange Functional 1.000 local 28285 VWN V Correlation Functional 1.000 local 28286 28287 Grid Information 28288 ---------------- 28289 Grid used for XC integration: medium 28290 Radial quadrature: Mura-Knowles 28291 Angular quadrature: Lebedev. 28292 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 28293 --- ---------- --------- --------- --------- 28294 Xe 1.40 123 6.0 590 28295 Grid pruning is: on 28296 Number of quadrature shells: 123 28297 Spatial weights used: Erf1 28298 28299 Convergence Information 28300 ----------------------- 28301 Convergence aids based upon iterative change in 28302 total energy or number of iterations. 28303 Levelshifting, if invoked, occurs when the 28304 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 28305 DIIS, if invoked, will attempt to extrapolate 28306 using up to (NFOCK): 10 stored Fock matrices. 28307 28308 Damping( 0%) Levelshifting(0.5) DIIS 28309 --------------- ------------------- --------------- 28310 dE on: start ASAP start 28311 dE off: 2 iters 30 iters 30 iters 28312 28313 28314 Screening Tolerance Information 28315 ------------------------------- 28316 Density screening/tol_rho: 1.00D-10 28317 AO Gaussian exp screening on grid/accAOfunc: 14 28318 CD Gaussian exp screening on grid/accCDfunc: 20 28319 XC Gaussian exp screening on grid/accXCfunc: 20 28320 Schwarz screening/accCoul: 1.00D-08 28321 28322 ================================== 28323 === Current Density Functional === 28324 ================================== 28325 28326 0.50000000 Hartree-Fock Exchange 28327 1.00000000 BHLYP (BHANDHLYP, Gaussian inc.) 28328 28329 Superposition of Atomic Density Guess 28330 ------------------------------------- 28331 28332 Sum of atomic energies: -7231.25406038 28333 28334 Non-variational initial energy 28335 ------------------------------ 28336 28337 Total energy = -7231.254059 28338 1-e energy = -9930.471514 28339 2-e energy = 2699.217456 28340 HOMO = -0.458186 28341 LUMO = 0.296206 28342 28343 Time after variat. SCF: 181.9 28344 Time prior to 1st pass: 181.9 28345 28346 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 28347 Record size in doubles = 12289 No. of grid_pts per rec = 3070 28348 Max. records in memory = 8 Max. recs in file = 253312716 28349 28350 28351 Memory utilization after 1st SCF pass: 28352 Heap Space remaining (MW): 13.00 13002926 28353 Stack Space remaining (MW): 13.11 13106904 28354 28355 convergence iter energy DeltaE RMS-Dens Diis-err time 28356 ---------------- ----- ----------------- --------- --------- --------- ------ 28357 d= 0,ls=0.0,diis 1 -7234.0158355278 -7.23D+03 7.29D-03 9.34D-01 182.3 28358 d= 0,ls=0.0,diis 2 -7234.0178062430 -1.97D-03 1.53D-03 4.77D-04 182.7 28359 d= 0,ls=0.0,diis 3 -7234.0178706985 -6.45D-05 4.89D-04 1.03D-04 183.1 28360 d= 0,ls=0.0,diis 4 -7234.0178829036 -1.22D-05 2.31D-05 9.65D-08 183.4 28361 d= 0,ls=0.0,diis 5 -7234.0178829226 -1.89D-08 2.51D-06 6.88D-10 183.8 28362 28363 28364 Total DFT energy = -7234.017882922582 28365 One electron energy = -9931.503218339074 28366 Coulomb energy = 2879.113516857537 28367 Exchange-Corr. energy = -181.628181441046 28368 Nuclear repulsion energy = 0.000000000000 28369 28370 Numeric. integr. density = 54.000000035365 28371 28372 Total iterative time = 1.9s 28373 28374 28375 28376 DFT Final Molecular Orbital Analysis 28377 ------------------------------------ 28378 28379 Vector 17 Occ=2.000000D+00 E=-5.566152D+00 28380 MO Center= -3.4D-16, 8.2D-16, -4.6D-16, r^2= 1.9D-01 28381 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28382 ----- ------------ --------------- ----- ------------ --------------- 28383 14 1.024019 1 Xe py 11 0.629007 1 Xe py 28384 15 0.597931 1 Xe pz 12 0.367281 1 Xe pz 28385 8 -0.184367 1 Xe py 28386 28387 Vector 18 Occ=2.000000D+00 E=-5.566152D+00 28388 MO Center= -1.6D-16, -3.0D-16, -1.3D-16, r^2= 1.9D-01 28389 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28390 ----- ------------ --------------- ----- ------------ --------------- 28391 13 1.161924 1 Xe px 10 0.713716 1 Xe px 28392 15 -0.251670 1 Xe pz 7 -0.209195 1 Xe px 28393 12 -0.154589 1 Xe pz 28394 28395 Vector 19 Occ=2.000000D+00 E=-2.553974D+00 28396 MO Center= 8.8D-17, -8.2D-17, 4.4D-16, r^2= 2.5D-01 28397 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28398 ----- ------------ --------------- ----- ------------ --------------- 28399 33 1.006784 1 Xe dzz 28 -0.834678 1 Xe dxx 28400 27 -0.402144 1 Xe dzz 22 0.333399 1 Xe dxx 28401 31 -0.172106 1 Xe dyy 28402 28403 Vector 20 Occ=2.000000D+00 E=-2.553974D+00 28404 MO Center= 5.2D-16, 1.2D-16, 5.7D-17, r^2= 2.5D-01 28405 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28406 ----- ------------ --------------- ----- ------------ --------------- 28407 29 1.851491 1 Xe dxy 23 -0.739550 1 Xe dxy 28408 32 0.177551 1 Xe dyz 28409 28410 Vector 21 Occ=2.000000D+00 E=-2.553974D+00 28411 MO Center= 2.2D-16, -9.2D-17, 1.4D-16, r^2= 2.5D-01 28412 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28413 ----- ------------ --------------- ----- ------------ --------------- 28414 31 1.021452 1 Xe dyy 28 -0.643673 1 Xe dxx 28415 32 0.502144 1 Xe dyz 25 -0.408003 1 Xe dyy 28416 33 -0.377779 1 Xe dzz 22 0.257105 1 Xe dxx 28417 26 -0.200574 1 Xe dyz 30 0.164762 1 Xe dxz 28418 27 0.150898 1 Xe dzz 28419 28420 Vector 22 Occ=2.000000D+00 E=-2.553974D+00 28421 MO Center= 9.3D-17, 3.8D-16, -1.7D-16, r^2= 2.5D-01 28422 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28423 ----- ------------ --------------- ----- ------------ --------------- 28424 32 1.787497 1 Xe dyz 26 -0.713989 1 Xe dyz 28425 31 -0.274914 1 Xe dyy 28 0.209882 1 Xe dxx 28426 29 -0.206683 1 Xe dxy 28427 28428 Vector 23 Occ=2.000000D+00 E=-2.553974D+00 28429 MO Center= 1.4D-16, 2.4D-17, -1.1D-16, r^2= 2.5D-01 28430 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28431 ----- ------------ --------------- ----- ------------ --------------- 28432 30 1.857351 1 Xe dxz 24 -0.741891 1 Xe dxz 28433 28434 Vector 24 Occ=2.000000D+00 E=-8.192638D-01 28435 MO Center= -8.2D-15, -5.5D-15, 5.0D-17, r^2= 1.2D+00 28436 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28437 ----- ------------ --------------- ----- ------------ --------------- 28438 5 0.697586 1 Xe s 4 0.573126 1 Xe s 28439 6 -0.472274 1 Xe s 3 -0.281428 1 Xe s 28440 28441 Vector 25 Occ=2.000000D+00 E=-3.921808D-01 28442 MO Center= -1.7D-15, 8.1D-16, -3.4D-15, r^2= 1.7D+00 28443 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28444 ----- ------------ --------------- ----- ------------ --------------- 28445 18 0.934690 1 Xe pz 15 0.556070 1 Xe pz 28446 12 0.250619 1 Xe pz 21 0.238193 1 Xe pz 28447 28448 Vector 26 Occ=2.000000D+00 E=-3.921808D-01 28449 MO Center= 1.4D-14, -1.3D-14, -1.7D-15, r^2= 1.7D+00 28450 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28451 ----- ------------ --------------- ----- ------------ --------------- 28452 16 0.678407 1 Xe px 17 0.650436 1 Xe py 28453 13 0.403601 1 Xe px 14 0.386961 1 Xe py 28454 10 0.181902 1 Xe px 11 0.174402 1 Xe py 28455 19 0.172883 1 Xe px 20 0.165755 1 Xe py 28456 28457 Vector 27 Occ=2.000000D+00 E=-3.921808D-01 28458 MO Center= 2.4D-14, 2.1D-14, 2.5D-15, r^2= 1.7D+00 28459 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28460 ----- ------------ --------------- ----- ------------ --------------- 28461 17 -0.673950 1 Xe py 16 0.647729 1 Xe px 28462 14 -0.400950 1 Xe py 13 0.385350 1 Xe px 28463 11 -0.180707 1 Xe py 10 0.173676 1 Xe px 28464 20 -0.171747 1 Xe py 19 0.165065 1 Xe px 28465 28466 Vector 28 Occ=0.000000D+00 E= 2.089818D-01 28467 MO Center= 2.3D-13, -1.2D-13, 1.2D-13, r^2= 4.2D+00 28468 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28469 ----- ------------ --------------- ----- ------------ --------------- 28470 6 5.052693 1 Xe s 5 1.725427 1 Xe s 28471 34 -1.279745 1 Xe dxx 37 -1.279745 1 Xe dyy 28472 39 -1.279745 1 Xe dzz 4 0.753208 1 Xe s 28473 28 0.684956 1 Xe dxx 31 0.684956 1 Xe dyy 28474 33 0.684956 1 Xe dzz 3 -0.388046 1 Xe s 28475 28476 Vector 29 Occ=0.000000D+00 E= 2.489237D-01 28477 MO Center= -1.6D-14, 6.0D-15, -1.4D-13, r^2= 5.0D+00 28478 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28479 ----- ------------ --------------- ----- ------------ --------------- 28480 21 -1.329746 1 Xe pz 18 1.210143 1 Xe pz 28481 15 0.487921 1 Xe pz 12 0.208444 1 Xe pz 28482 28483 Vector 30 Occ=0.000000D+00 E= 2.489237D-01 28484 MO Center= -9.1D-14, 1.7D-13, 1.9D-14, r^2= 5.0D+00 28485 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28486 ----- ------------ --------------- ----- ------------ --------------- 28487 20 -1.170550 1 Xe py 17 1.065266 1 Xe py 28488 19 0.634747 1 Xe px 16 -0.577656 1 Xe px 28489 14 0.429507 1 Xe py 13 -0.232906 1 Xe px 28490 11 0.183489 1 Xe py 28491 28492 Vector 31 Occ=0.000000D+00 E= 2.489237D-01 28493 MO Center= -8.1D-14, -9.9D-14, -3.4D-16, r^2= 5.0D+00 28494 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28495 ----- ------------ --------------- ----- ------------ --------------- 28496 19 -1.171792 1 Xe px 16 1.066397 1 Xe px 28497 20 -0.643679 1 Xe py 17 0.585784 1 Xe py 28498 13 0.429963 1 Xe px 14 0.236184 1 Xe py 28499 10 0.183684 1 Xe px 28500 28501 Vector 32 Occ=0.000000D+00 E= 3.646221D-01 28502 MO Center= 2.6D-15, -6.5D-16, -2.1D-15, r^2= 1.9D+00 28503 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28504 ----- ------------ --------------- ----- ------------ --------------- 28505 36 1.722477 1 Xe dxz 30 0.586763 1 Xe dxz 28506 38 -0.561373 1 Xe dyz 24 -0.208495 1 Xe dxz 28507 32 -0.191232 1 Xe dyz 28508 28509 Vector 33 Occ=0.000000D+00 E= 3.646221D-01 28510 MO Center= 1.9D-16, -8.4D-16, -1.3D-15, r^2= 1.9D+00 28511 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28512 ----- ------------ --------------- ----- ------------ --------------- 28513 39 1.027729 1 Xe dzz 34 -0.695233 1 Xe dxx 28514 33 0.350096 1 Xe dzz 37 -0.332496 1 Xe dyy 28515 28 -0.236832 1 Xe dxx 28516 28517 Vector 34 Occ=0.000000D+00 E= 3.646221D-01 28518 MO Center= 8.5D-16, -2.6D-15, -1.5D-16, r^2= 1.9D+00 28519 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28520 ----- ------------ --------------- ----- ------------ --------------- 28521 35 1.699047 1 Xe dxy 29 0.578781 1 Xe dxy 28522 38 -0.580492 1 Xe dyz 23 -0.205659 1 Xe dxy 28523 32 -0.197745 1 Xe dyz 37 -0.160065 1 Xe dyy 28524 28525 Vector 35 Occ=0.000000D+00 E= 3.646221D-01 28526 MO Center= -5.2D-16, 2.9D-15, -2.3D-15, r^2= 1.9D+00 28527 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28528 ----- ------------ --------------- ----- ------------ --------------- 28529 38 1.571338 1 Xe dyz 36 0.553615 1 Xe dxz 28530 32 0.535277 1 Xe dyz 35 0.460031 1 Xe dxy 28531 37 -0.310949 1 Xe dyy 34 0.237684 1 Xe dxx 28532 26 -0.190201 1 Xe dyz 30 0.188589 1 Xe dxz 28533 29 0.156710 1 Xe dxy 28534 28535 Vector 36 Occ=0.000000D+00 E= 3.646221D-01 28536 MO Center= -6.7D-14, 3.2D-14, 1.3D-14, r^2= 1.9D+00 28537 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28538 ----- ------------ --------------- ----- ------------ --------------- 28539 37 0.931975 1 Xe dyy 34 -0.742465 1 Xe dxx 28540 35 0.427140 1 Xe dxy 38 0.427773 1 Xe dyz 28541 31 0.317478 1 Xe dyy 28 -0.252921 1 Xe dxx 28542 39 -0.189509 1 Xe dzz 36 0.165516 1 Xe dxz 28543 28544 Vector 37 Occ=0.000000D+00 E= 1.244512D+00 28545 MO Center= -2.3D-15, 3.3D-17, -4.9D-16, r^2= 2.7D+00 28546 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28547 ----- ------------ --------------- ----- ------------ --------------- 28548 6 5.769674 1 Xe s 34 -2.749238 1 Xe dxx 28549 37 -2.749238 1 Xe dyy 39 -2.749238 1 Xe dzz 28550 28 1.586035 1 Xe dxx 31 1.586035 1 Xe dyy 28551 33 1.586035 1 Xe dzz 5 -1.454482 1 Xe s 28552 4 1.410025 1 Xe s 2 -0.150426 1 Xe s 28553 28554 28555 Task times cpu: 2.3s wall: 2.3s 28556 28557 28558 NWChem Input Module 28559 ------------------- 28560 28561 28562 28563 NWChem DFT Module 28564 ----------------- 28565 28566 28567 28568 28569 Summary of "ao basis" -> "ao basis" (cartesian) 28570 ------------------------------------------------------------------------------ 28571 Tag Description Shells Functions and Types 28572 ---------------- ------------------------------ ------ --------------------- 28573 Xe user specified 14 39 6s5p3d 28574 28575 28576 Caching 1-el integrals 28577 28578 General Information 28579 ------------------- 28580 SCF calculation type: DFT 28581 Wavefunction type: closed shell. 28582 No. of atoms : 1 28583 No. of electrons : 54 28584 Alpha electrons : 27 28585 Beta electrons : 27 28586 Charge : 0 28587 Spin multiplicity: 1 28588 Use of symmetry is: off; symmetry adaption is: off 28589 Maximum number of iterations: 30 28590 AO basis - number of functions: 39 28591 number of shells: 14 28592 Convergence on energy requested: 1.00D-06 28593 Convergence on density requested: 1.00D-05 28594 Convergence on gradient requested: 5.00D-04 28595 28596 XC Information 28597 -------------- 28598 Slater Exchange Functional 1.000 local 28599 VWN V Correlation Functional 1.000 local 28600 28601 Grid Information 28602 ---------------- 28603 Grid used for XC integration: medium 28604 Radial quadrature: Mura-Knowles 28605 Angular quadrature: Lebedev. 28606 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 28607 --- ---------- --------- --------- --------- 28608 Xe 1.40 123 6.0 590 28609 Grid pruning is: on 28610 Number of quadrature shells: 123 28611 Spatial weights used: Erf1 28612 28613 Convergence Information 28614 ----------------------- 28615 Convergence aids based upon iterative change in 28616 total energy or number of iterations. 28617 Levelshifting, if invoked, occurs when the 28618 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 28619 DIIS, if invoked, will attempt to extrapolate 28620 using up to (NFOCK): 10 stored Fock matrices. 28621 28622 Damping( 0%) Levelshifting(0.5) DIIS 28623 --------------- ------------------- --------------- 28624 dE on: start ASAP start 28625 dE off: 2 iters 30 iters 30 iters 28626 28627 28628 Screening Tolerance Information 28629 ------------------------------- 28630 Density screening/tol_rho: 1.00D-10 28631 AO Gaussian exp screening on grid/accAOfunc: 14 28632 CD Gaussian exp screening on grid/accCDfunc: 20 28633 XC Gaussian exp screening on grid/accXCfunc: 20 28634 Schwarz screening/accCoul: 1.00D-08 28635 28636 ================================== 28637 === Current Density Functional === 28638 ================================== 28639 28640 1.00000000 BOP (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 110, 10664 (1999) doi:10.1063/1.479012) 28641 28642 Superposition of Atomic Density Guess 28643 ------------------------------------- 28644 28645 Sum of atomic energies: -7231.25406038 28646 28647 Non-variational initial energy 28648 ------------------------------ 28649 28650 Total energy = -7231.254059 28651 1-e energy = -9930.471514 28652 2-e energy = 2699.217456 28653 HOMO = -0.458186 28654 LUMO = 0.296206 28655 28656 Time after variat. SCF: 184.2 28657 Time prior to 1st pass: 184.2 28658 28659 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 28660 Record size in doubles = 12289 No. of grid_pts per rec = 3070 28661 Max. records in memory = 8 Max. recs in file = 253312716 28662 28663 28664 Memory utilization after 1st SCF pass: 28665 Heap Space remaining (MW): 13.00 13002926 28666 Stack Space remaining (MW): 13.11 13106904 28667 28668 convergence iter energy DeltaE RMS-Dens Diis-err time 28669 ---------------- ----- ----------------- --------- --------- --------- ------ 28670 d= 0,ls=0.0,diis 1 -7233.9427360935 -7.23D+03 1.56D-02 3.75D+00 184.5 28671 d= 0,ls=0.0,diis 2 -7233.9494045454 -6.67D-03 5.04D-03 3.05D-03 184.9 28672 d= 0,ls=0.0,diis 3 -7233.9495931676 -1.89D-04 2.22D-03 1.63D-03 185.2 28673 d= 0,ls=0.0,diis 4 -7233.9498571326 -2.64D-04 4.78D-05 4.18D-07 185.5 28674 d= 0,ls=0.0,diis 5 -7233.9498571770 -4.44D-08 7.65D-06 1.30D-08 185.9 28675 28676 28677 Total DFT energy = -7233.949857176975 28678 One electron energy = -9931.454069353569 28679 Coulomb energy = 2879.042581686726 28680 Exchange-Corr. energy = -181.538369510131 28681 Nuclear repulsion energy = 0.000000000000 28682 28683 Numeric. integr. density = 54.000000035304 28684 28685 Total iterative time = 1.6s 28686 28687 28688 28689 DFT Final Molecular Orbital Analysis 28690 ------------------------------------ 28691 28692 Vector 17 Occ=2.000000D+00 E=-5.075428D+00 28693 MO Center= -6.4D-16, -6.9D-16, -2.7D-16, r^2= 1.9D-01 28694 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28695 ----- ------------ --------------- ----- ------------ --------------- 28696 15 1.128929 1 Xe pz 12 0.695493 1 Xe pz 28697 14 0.319257 1 Xe py 9 -0.204085 1 Xe pz 28698 11 0.196683 1 Xe py 13 0.189524 1 Xe px 28699 28700 Vector 18 Occ=2.000000D+00 E=-5.075428D+00 28701 MO Center= 7.5D-16, -2.9D-17, 1.7D-16, r^2= 1.9D-01 28702 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28703 ----- ------------ --------------- ----- ------------ --------------- 28704 13 1.171372 1 Xe px 10 0.721641 1 Xe px 28705 7 -0.211758 1 Xe px 15 -0.200149 1 Xe pz 28706 28707 Vector 19 Occ=2.000000D+00 E=-2.284333D+00 28708 MO Center= -3.9D-16, -8.7D-17, -2.1D-17, r^2= 2.5D-01 28709 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28710 ----- ------------ --------------- ----- ------------ --------------- 28711 29 1.856317 1 Xe dxy 23 -0.744606 1 Xe dxy 28712 28713 Vector 20 Occ=2.000000D+00 E=-2.284333D+00 28714 MO Center= -5.5D-16, -5.3D-16, -1.1D-16, r^2= 2.5D-01 28715 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28716 ----- ------------ --------------- ----- ------------ --------------- 28717 31 1.039724 1 Xe dyy 28 -0.732509 1 Xe dxx 28718 25 -0.417054 1 Xe dyy 33 -0.307214 1 Xe dzz 28719 22 0.293824 1 Xe dxx 32 0.219202 1 Xe dyz 28720 28721 Vector 21 Occ=2.000000D+00 E=-2.284333D+00 28722 MO Center= 1.9D-17, 2.7D-16, -3.1D-17, r^2= 2.5D-01 28723 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28724 ----- ------------ --------------- ----- ------------ --------------- 28725 32 1.843662 1 Xe dyz 26 -0.739529 1 Xe dyz 28726 28 0.151708 1 Xe dxx 28727 28728 Vector 22 Occ=2.000000D+00 E=-2.284333D+00 28729 MO Center= -1.9D-16, -5.6D-17, -2.5D-16, r^2= 2.5D-01 28730 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28731 ----- ------------ --------------- ----- ------------ --------------- 28732 33 1.015968 1 Xe dzz 28 -0.760523 1 Xe dxx 28733 27 -0.407525 1 Xe dzz 30 -0.326567 1 Xe dxz 28734 22 0.305061 1 Xe dxx 31 -0.255446 1 Xe dyy 28735 32 0.153623 1 Xe dyz 28736 28737 Vector 23 Occ=2.000000D+00 E=-2.284333D+00 28738 MO Center= 5.2D-16, 6.6D-18, 1.5D-16, r^2= 2.5D-01 28739 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28740 ----- ------------ --------------- ----- ------------ --------------- 28741 30 1.832902 1 Xe dxz 24 -0.735213 1 Xe dxz 28742 33 0.175408 1 Xe dzz 28743 28744 Vector 24 Occ=2.000000D+00 E=-6.566826D-01 28745 MO Center= 9.8D-16, -4.6D-15, 7.7D-17, r^2= 1.2D+00 28746 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28747 ----- ------------ --------------- ----- ------------ --------------- 28748 5 0.699695 1 Xe s 4 0.633756 1 Xe s 28749 6 -0.438078 1 Xe s 3 -0.288768 1 Xe s 28750 28751 Vector 25 Occ=2.000000D+00 E=-2.953193D-01 28752 MO Center= 4.7D-15, -8.7D-15, -2.4D-15, r^2= 1.7D+00 28753 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28754 ----- ------------ --------------- ----- ------------ --------------- 28755 17 0.764752 1 Xe py 16 0.545744 1 Xe px 28756 14 0.455937 1 Xe py 13 0.325367 1 Xe px 28757 11 0.206296 1 Xe py 20 0.194705 1 Xe py 28758 28759 Vector 26 Occ=2.000000D+00 E=-2.953193D-01 28760 MO Center= -2.4D-17, -7.9D-17, -1.7D-15, r^2= 1.7D+00 28761 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28762 ----- ------------ --------------- ----- ------------ --------------- 28763 18 0.932965 1 Xe pz 15 0.556224 1 Xe pz 28764 12 0.251672 1 Xe pz 21 0.237532 1 Xe pz 28765 28766 Vector 27 Occ=2.000000D+00 E=-2.953193D-01 28767 MO Center= -2.1D-14, 2.0D-14, 9.1D-15, r^2= 1.7D+00 28768 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28769 ----- ------------ --------------- ----- ------------ --------------- 28770 16 0.757659 1 Xe px 17 -0.545365 1 Xe py 28771 13 0.451708 1 Xe px 14 -0.325141 1 Xe py 28772 10 0.204383 1 Xe px 19 0.192899 1 Xe px 28773 28774 Vector 28 Occ=0.000000D+00 E= 1.551888D-01 28775 MO Center= -9.3D-15, -9.2D-14, 8.5D-16, r^2= 4.2D+00 28776 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28777 ----- ------------ --------------- ----- ------------ --------------- 28778 6 4.888173 1 Xe s 5 1.754545 1 Xe s 28779 34 -1.200198 1 Xe dxx 37 -1.200198 1 Xe dyy 28780 39 -1.200198 1 Xe dzz 4 0.721040 1 Xe s 28781 28 0.645905 1 Xe dxx 31 0.645905 1 Xe dyy 28782 33 0.645905 1 Xe dzz 3 -0.388794 1 Xe s 28783 28784 Vector 29 Occ=0.000000D+00 E= 1.949944D-01 28785 MO Center= 7.5D-15, -2.0D-15, 9.2D-15, r^2= 5.0D+00 28786 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28787 ----- ------------ --------------- ----- ------------ --------------- 28788 21 -1.321663 1 Xe pz 18 1.202632 1 Xe pz 28789 15 0.485961 1 Xe pz 12 0.208450 1 Xe pz 28790 19 0.173495 1 Xe px 16 -0.157870 1 Xe px 28791 28792 Vector 30 Occ=0.000000D+00 E= 1.949944D-01 28793 MO Center= 3.3D-14, 7.4D-15, 1.6D-14, r^2= 5.0D+00 28794 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28795 ----- ------------ --------------- ----- ------------ --------------- 28796 19 -1.266514 1 Xe px 16 1.152450 1 Xe px 28797 13 0.465683 1 Xe px 20 -0.383867 1 Xe py 28798 17 0.349296 1 Xe py 21 -0.202393 1 Xe pz 28799 10 0.199752 1 Xe px 18 0.184165 1 Xe pz 28800 28801 Vector 31 Occ=0.000000D+00 E= 1.949944D-01 28802 MO Center= -4.0D-14, 1.0D-13, 1.4D-14, r^2= 5.0D+00 28803 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28804 ----- ------------ --------------- ----- ------------ --------------- 28805 20 -1.276535 1 Xe py 17 1.161568 1 Xe py 28806 14 0.469368 1 Xe py 19 0.397764 1 Xe px 28807 16 -0.361941 1 Xe px 11 0.201332 1 Xe py 28808 28809 Vector 32 Occ=0.000000D+00 E= 2.781275D-01 28810 MO Center= -6.4D-15, 9.7D-16, -7.1D-16, r^2= 1.9D+00 28811 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28812 ----- ------------ --------------- ----- ------------ --------------- 28813 37 0.879490 1 Xe dyy 38 -0.873219 1 Xe dyz 28814 39 -0.511037 1 Xe dzz 34 -0.368454 1 Xe dxx 28815 36 0.348944 1 Xe dxz 31 0.300933 1 Xe dyy 28816 32 -0.298787 1 Xe dyz 35 0.281207 1 Xe dxy 28817 33 -0.174860 1 Xe dzz 28818 28819 Vector 33 Occ=0.000000D+00 E= 2.781275D-01 28820 MO Center= 5.8D-15, 4.4D-15, 4.9D-15, r^2= 1.9D+00 28821 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28822 ----- ------------ --------------- ----- ------------ --------------- 28823 34 0.923500 1 Xe dxx 36 0.582771 1 Xe dxz 28824 38 -0.560347 1 Xe dyz 39 -0.555654 1 Xe dzz 28825 37 -0.367846 1 Xe dyy 28 0.315992 1 Xe dxx 28826 35 0.238224 1 Xe dxy 30 0.199406 1 Xe dxz 28827 32 -0.191733 1 Xe dyz 33 -0.190127 1 Xe dzz 28828 28829 Vector 34 Occ=0.000000D+00 E= 2.781275D-01 28830 MO Center= -2.8D-16, 2.2D-15, -5.3D-16, r^2= 1.9D+00 28831 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28832 ----- ------------ --------------- ----- ------------ --------------- 28833 35 1.642042 1 Xe dxy 38 0.698735 1 Xe dyz 28834 29 0.561854 1 Xe dxy 36 -0.267055 1 Xe dxz 28835 32 0.239085 1 Xe dyz 23 -0.200503 1 Xe dxy 28836 28837 Vector 35 Occ=0.000000D+00 E= 2.781275D-01 28838 MO Center= 2.5D-14, -2.7D-14, -3.8D-14, r^2= 1.9D+00 28839 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28840 ----- ------------ --------------- ----- ------------ --------------- 28841 38 1.034786 1 Xe dyz 39 -0.713462 1 Xe dzz 28842 35 -0.682918 1 Xe dxy 36 -0.471369 1 Xe dxz 28843 37 0.423361 1 Xe dyy 32 0.354070 1 Xe dyz 28844 34 0.290101 1 Xe dxx 33 -0.244124 1 Xe dzz 28845 29 -0.233673 1 Xe dxy 30 -0.161287 1 Xe dxz 28846 28847 Vector 36 Occ=0.000000D+00 E= 2.781275D-01 28848 MO Center= -1.1D-15, -6.2D-16, -9.4D-15, r^2= 1.9D+00 28849 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28850 ----- ------------ --------------- ----- ------------ --------------- 28851 36 1.596652 1 Xe dxz 38 0.817727 1 Xe dyz 28852 30 0.546323 1 Xe dxz 32 0.279800 1 Xe dyz 28853 24 -0.194961 1 Xe dxz 34 -0.163838 1 Xe dxx 28854 28855 Vector 37 Occ=0.000000D+00 E= 1.128094D+00 28856 MO Center= 5.5D-16, 5.5D-16, -5.4D-16, r^2= 2.8D+00 28857 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28858 ----- ------------ --------------- ----- ------------ --------------- 28859 6 5.867102 1 Xe s 34 -2.755068 1 Xe dxx 28860 37 -2.755068 1 Xe dyy 39 -2.755068 1 Xe dzz 28861 28 1.499271 1 Xe dxx 31 1.499271 1 Xe dyy 28862 33 1.499271 1 Xe dzz 5 -1.321611 1 Xe s 28863 4 1.239108 1 Xe s 2 -0.154150 1 Xe s 28864 28865 28866 Task times cpu: 2.0s wall: 2.0s 28867 28868 28869 NWChem Input Module 28870 ------------------- 28871 28872 28873 28874 NWChem DFT Module 28875 ----------------- 28876 28877 28878 28879 28880 Summary of "ao basis" -> "ao basis" (cartesian) 28881 ------------------------------------------------------------------------------ 28882 Tag Description Shells Functions and Types 28883 ---------------- ------------------------------ ------ --------------------- 28884 Xe user specified 14 39 6s5p3d 28885 28886 28887 Caching 1-el integrals 28888 28889 General Information 28890 ------------------- 28891 SCF calculation type: DFT 28892 Wavefunction type: closed shell. 28893 No. of atoms : 1 28894 No. of electrons : 54 28895 Alpha electrons : 27 28896 Beta electrons : 27 28897 Charge : 0 28898 Spin multiplicity: 1 28899 Use of symmetry is: off; symmetry adaption is: off 28900 Maximum number of iterations: 30 28901 AO basis - number of functions: 39 28902 number of shells: 14 28903 Convergence on energy requested: 1.00D-06 28904 Convergence on density requested: 1.00D-05 28905 Convergence on gradient requested: 5.00D-04 28906 28907 XC Information 28908 -------------- 28909 Slater Exchange Functional 1.000 local 28910 VWN V Correlation Functional 1.000 local 28911 28912 Grid Information 28913 ---------------- 28914 Grid used for XC integration: medium 28915 Radial quadrature: Mura-Knowles 28916 Angular quadrature: Lebedev. 28917 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 28918 --- ---------- --------- --------- --------- 28919 Xe 1.40 123 6.0 590 28920 Grid pruning is: on 28921 Number of quadrature shells: 123 28922 Spatial weights used: Erf1 28923 28924 Convergence Information 28925 ----------------------- 28926 Convergence aids based upon iterative change in 28927 total energy or number of iterations. 28928 Levelshifting, if invoked, occurs when the 28929 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 28930 DIIS, if invoked, will attempt to extrapolate 28931 using up to (NFOCK): 10 stored Fock matrices. 28932 28933 Damping( 0%) Levelshifting(0.5) DIIS 28934 --------------- ------------------- --------------- 28935 dE on: start ASAP start 28936 dE off: 2 iters 30 iters 30 iters 28937 28938 28939 Screening Tolerance Information 28940 ------------------------------- 28941 Density screening/tol_rho: 1.00D-10 28942 AO Gaussian exp screening on grid/accAOfunc: 14 28943 CD Gaussian exp screening on grid/accCDfunc: 20 28944 XC Gaussian exp screening on grid/accXCfunc: 20 28945 Schwarz screening/accCoul: 1.00D-08 28946 28947 ================================== 28948 === Current Density Functional === 28949 ================================== 28950 28951 0.42800000 Hartree-Fock Exchange 28952 1.00000000 MPW1K (BJ Lynch, PL Fast, M Harris, DG Truhlar, J.Phys.Chem. A 104, 4811 (2000) doi:10.1021/jp000497z) 28953 28954 Superposition of Atomic Density Guess 28955 ------------------------------------- 28956 28957 Sum of atomic energies: -7231.25406038 28958 28959 Non-variational initial energy 28960 ------------------------------ 28961 28962 Total energy = -7231.254059 28963 1-e energy = -9930.471514 28964 2-e energy = 2699.217456 28965 HOMO = -0.458186 28966 LUMO = 0.296206 28967 28968 Time after variat. SCF: 186.3 28969 Time prior to 1st pass: 186.3 28970 28971 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 28972 Record size in doubles = 12289 No. of grid_pts per rec = 3070 28973 Max. records in memory = 8 Max. recs in file = 253312716 28974 28975 28976 Memory utilization after 1st SCF pass: 28977 Heap Space remaining (MW): 13.00 13002926 28978 Stack Space remaining (MW): 13.11 13106904 28979 28980 convergence iter energy DeltaE RMS-Dens Diis-err time 28981 ---------------- ----- ----------------- --------- --------- --------- ------ 28982 d= 0,ls=0.0,diis 1 -7234.4553834430 -7.23D+03 1.00D-02 1.18D+00 186.7 28983 d= 0,ls=0.0,diis 2 -7234.4579828012 -2.60D-03 2.34D-03 1.15D-03 187.1 28984 d= 0,ls=0.0,diis 3 -7234.4581160998 -1.33D-04 7.52D-04 2.50D-04 187.5 28985 d= 0,ls=0.0,diis 4 -7234.4581452207 -2.91D-05 2.02D-05 9.36D-08 187.8 28986 d= 0,ls=0.0,diis 5 -7234.4581452347 -1.40D-08 1.79D-06 3.40D-10 188.2 28987 28988 28989 Total DFT energy = -7234.458145234731 28990 One electron energy = -9932.023588541048 28991 Coulomb energy = 2879.647090437583 28992 Exchange-Corr. energy = -182.081647131267 28993 Nuclear repulsion energy = 0.000000000000 28994 28995 Numeric. integr. density = 54.000000033063 28996 28997 Total iterative time = 2.0s 28998 28999 29000 29001 DFT Final Molecular Orbital Analysis 29002 ------------------------------------ 29003 29004 Vector 17 Occ=2.000000D+00 E=-5.506441D+00 29005 MO Center= -7.8D-16, 1.8D-16, 5.4D-16, r^2= 1.9D-01 29006 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29007 ----- ------------ --------------- ----- ------------ --------------- 29008 15 1.103026 1 Xe pz 12 0.677626 1 Xe pz 29009 13 0.406619 1 Xe px 10 0.249800 1 Xe px 29010 9 -0.198629 1 Xe pz 14 0.182822 1 Xe py 29011 29012 Vector 18 Occ=2.000000D+00 E=-5.506441D+00 29013 MO Center= -3.7D-16, -2.5D-16, 1.1D-16, r^2= 1.9D-01 29014 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29015 ----- ------------ --------------- ----- ------------ --------------- 29016 14 1.138630 1 Xe py 11 0.699498 1 Xe py 29017 15 -0.268515 1 Xe pz 13 0.216451 1 Xe px 29018 8 -0.205041 1 Xe py 12 -0.164958 1 Xe pz 29019 29020 Vector 19 Occ=2.000000D+00 E=-2.523764D+00 29021 MO Center= 3.9D-16, 2.7D-16, -8.5D-16, r^2= 2.5D-01 29022 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29023 ----- ------------ --------------- ----- ------------ --------------- 29024 33 1.053751 1 Xe dzz 28 -0.710965 1 Xe dxx 29025 27 -0.421067 1 Xe dzz 31 -0.342786 1 Xe dyy 29026 22 0.284093 1 Xe dxx 29027 29028 Vector 20 Occ=2.000000D+00 E=-2.523764D+00 29029 MO Center= 6.9D-17, -1.4D-15, 1.4D-16, r^2= 2.5D-01 29030 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29031 ----- ------------ --------------- ----- ------------ --------------- 29032 31 1.015899 1 Xe dyy 28 -0.809831 1 Xe dxx 29033 25 -0.405941 1 Xe dyy 22 0.323599 1 Xe dxx 29034 33 -0.206068 1 Xe dzz 29035 29036 Vector 21 Occ=2.000000D+00 E=-2.523764D+00 29037 MO Center= 3.0D-17, -1.7D-16, -2.0D-17, r^2= 2.5D-01 29038 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29039 ----- ------------ --------------- ----- ------------ --------------- 29040 29 1.846086 1 Xe dxy 23 -0.737674 1 Xe dxy 29041 32 0.176018 1 Xe dyz 29042 29043 Vector 22 Occ=2.000000D+00 E=-2.523764D+00 29044 MO Center= 6.4D-17, 5.4D-17, -2.2D-16, r^2= 2.5D-01 29045 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29046 ----- ------------ --------------- ----- ------------ --------------- 29047 32 1.332817 1 Xe dyz 30 1.295669 1 Xe dxz 29048 26 -0.532578 1 Xe dyz 24 -0.517734 1 Xe dxz 29049 29 -0.174809 1 Xe dxy 29050 29051 Vector 23 Occ=2.000000D+00 E=-2.523764D+00 29052 MO Center= 2.6D-16, -2.5D-16, -1.5D-16, r^2= 2.5D-01 29053 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29054 ----- ------------ --------------- ----- ------------ --------------- 29055 30 1.342133 1 Xe dxz 32 -1.294842 1 Xe dyz 29056 24 -0.536301 1 Xe dxz 26 0.517404 1 Xe dyz 29057 29058 Vector 24 Occ=2.000000D+00 E=-8.035702D-01 29059 MO Center= 5.4D-16, 1.1D-14, 2.3D-15, r^2= 1.2D+00 29060 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29061 ----- ------------ --------------- ----- ------------ --------------- 29062 5 0.694823 1 Xe s 4 0.582942 1 Xe s 29063 6 -0.445695 1 Xe s 3 -0.281969 1 Xe s 29064 29065 Vector 25 Occ=2.000000D+00 E=-3.867686D-01 29066 MO Center= -1.6D-14, -2.0D-14, -7.1D-16, r^2= 1.7D+00 29067 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29068 ----- ------------ --------------- ----- ------------ --------------- 29069 17 0.926777 1 Xe py 14 0.549759 1 Xe py 29070 11 0.247734 1 Xe py 20 0.226624 1 Xe py 29071 18 -0.182569 1 Xe pz 29072 29073 Vector 26 Occ=2.000000D+00 E=-3.867686D-01 29074 MO Center= 1.8D-14, 2.9D-14, -4.2D-14, r^2= 1.7D+00 29075 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29076 ----- ------------ --------------- ----- ------------ --------------- 29077 18 0.768094 1 Xe pz 16 0.520503 1 Xe px 29078 15 0.455629 1 Xe pz 13 0.308759 1 Xe px 29079 12 0.205317 1 Xe pz 17 0.190013 1 Xe py 29080 21 0.187821 1 Xe pz 29081 29082 Vector 27 Occ=2.000000D+00 E=-3.867686D-01 29083 MO Center= 3.5D-16, 9.4D-15, 2.6D-15, r^2= 1.7D+00 29084 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29085 ----- ------------ --------------- ----- ------------ --------------- 29086 16 0.788241 1 Xe px 18 -0.523160 1 Xe pz 29087 13 0.467580 1 Xe px 15 -0.310335 1 Xe pz 29088 10 0.210702 1 Xe px 19 0.192748 1 Xe px 29089 29090 Vector 28 Occ=0.000000D+00 E= 2.058902D-01 29091 MO Center= -1.3D-13, 6.8D-14, -1.7D-13, r^2= 4.2D+00 29092 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29093 ----- ------------ --------------- ----- ------------ --------------- 29094 6 4.988485 1 Xe s 5 1.744067 1 Xe s 29095 34 -1.248343 1 Xe dxx 37 -1.248343 1 Xe dyy 29096 39 -1.248343 1 Xe dzz 4 0.726115 1 Xe s 29097 28 0.661936 1 Xe dxx 31 0.661936 1 Xe dyy 29098 33 0.661936 1 Xe dzz 3 -0.388113 1 Xe s 29099 29100 Vector 29 Occ=0.000000D+00 E= 2.454832D-01 29101 MO Center= -1.3D-14, -5.2D-16, 2.3D-13, r^2= 5.0D+00 29102 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29103 ----- ------------ --------------- ----- ------------ --------------- 29104 21 1.334723 1 Xe pz 18 -1.207845 1 Xe pz 29105 15 -0.485783 1 Xe pz 12 -0.207480 1 Xe pz 29106 29107 Vector 30 Occ=0.000000D+00 E= 2.454832D-01 29108 MO Center= 1.6D-13, 2.2D-14, 1.1D-14, r^2= 5.0D+00 29109 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29110 ----- ------------ --------------- ----- ------------ --------------- 29111 19 1.334805 1 Xe px 16 -1.207919 1 Xe px 29112 13 -0.485813 1 Xe px 10 -0.207492 1 Xe px 29113 29114 Vector 31 Occ=0.000000D+00 E= 2.454832D-01 29115 MO Center= -7.9D-15, -5.6D-14, -2.3D-15, r^2= 5.0D+00 29116 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29117 ----- ------------ --------------- ----- ------------ --------------- 29118 20 1.336029 1 Xe py 17 -1.209027 1 Xe py 29119 14 -0.486259 1 Xe py 11 -0.207683 1 Xe py 29120 29121 Vector 32 Occ=0.000000D+00 E= 3.405745D-01 29122 MO Center= -1.7D-14, -4.6D-14, -2.9D-14, r^2= 1.9D+00 29123 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29124 ----- ------------ --------------- ----- ------------ --------------- 29125 35 1.074291 1 Xe dxy 39 -0.829135 1 Xe dzz 29126 37 0.552078 1 Xe dyy 29 0.365798 1 Xe dxy 29127 33 -0.282322 1 Xe dzz 34 0.277058 1 Xe dxx 29128 31 0.187983 1 Xe dyy 29129 29130 Vector 33 Occ=0.000000D+00 E= 3.405745D-01 29131 MO Center= 1.4D-14, -8.2D-15, -5.0D-16, r^2= 1.9D+00 29132 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29133 ----- ------------ --------------- ----- ------------ --------------- 29134 35 1.107966 1 Xe dxy 34 -0.767047 1 Xe dxx 29135 39 0.595666 1 Xe dzz 29 0.377264 1 Xe dxy 29136 38 -0.323873 1 Xe dyz 28 -0.261181 1 Xe dxx 29137 33 0.202825 1 Xe dzz 37 0.171381 1 Xe dyy 29138 36 0.163557 1 Xe dxz 29139 29140 Vector 34 Occ=0.000000D+00 E= 3.405745D-01 29141 MO Center= -1.9D-15, -5.5D-15, -6.7D-16, r^2= 1.9D+00 29142 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29143 ----- ------------ --------------- ----- ------------ --------------- 29144 37 -0.873578 1 Xe dyy 35 0.867769 1 Xe dxy 29145 34 0.658685 1 Xe dxx 31 -0.297455 1 Xe dyy 29146 29 0.295477 1 Xe dxy 28 0.224283 1 Xe dxx 29147 38 -0.225153 1 Xe dyz 39 0.214893 1 Xe dzz 29148 29149 Vector 35 Occ=0.000000D+00 E= 3.405745D-01 29150 MO Center= -6.7D-16, -1.6D-16, -3.6D-16, r^2= 1.9D+00 29151 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29152 ----- ------------ --------------- ----- ------------ --------------- 29153 36 1.730410 1 Xe dxz 30 0.589207 1 Xe dxz 29154 38 0.546168 1 Xe dyz 24 -0.209427 1 Xe dxz 29155 32 0.185971 1 Xe dyz 29156 29157 Vector 36 Occ=0.000000D+00 E= 3.405745D-01 29158 MO Center= 1.8D-16, -9.5D-16, -1.0D-15, r^2= 1.9D+00 29159 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29160 ----- ------------ --------------- ----- ------------ --------------- 29161 38 1.687456 1 Xe dyz 32 0.574581 1 Xe dyz 29162 36 -0.509660 1 Xe dxz 35 0.397651 1 Xe dxy 29163 26 -0.204228 1 Xe dyz 30 -0.173540 1 Xe dxz 29164 29165 Vector 37 Occ=0.000000D+00 E= 1.224933D+00 29166 MO Center= 9.5D-17, 6.5D-16, 1.0D-15, r^2= 2.8D+00 29167 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29168 ----- ------------ --------------- ----- ------------ --------------- 29169 6 5.817031 1 Xe s 34 -2.757591 1 Xe dxx 29170 37 -2.757591 1 Xe dyy 39 -2.757591 1 Xe dzz 29171 28 1.575201 1 Xe dxx 31 1.575201 1 Xe dyy 29172 33 1.575201 1 Xe dzz 5 -1.424537 1 Xe s 29173 4 1.383309 1 Xe s 2 -0.151351 1 Xe s 29174 29175 29176 Task times cpu: 2.4s wall: 2.4s 29177 29178 29179 NWChem Input Module 29180 ------------------- 29181 29182 29183 29184 NWChem DFT Module 29185 ----------------- 29186 29187 29188 29189 29190 Summary of "ao basis" -> "ao basis" (cartesian) 29191 ------------------------------------------------------------------------------ 29192 Tag Description Shells Functions and Types 29193 ---------------- ------------------------------ ------ --------------------- 29194 Xe user specified 14 39 6s5p3d 29195 29196 29197 Caching 1-el integrals 29198 29199 General Information 29200 ------------------- 29201 SCF calculation type: DFT 29202 Wavefunction type: closed shell. 29203 No. of atoms : 1 29204 No. of electrons : 54 29205 Alpha electrons : 27 29206 Beta electrons : 27 29207 Charge : 0 29208 Spin multiplicity: 1 29209 Use of symmetry is: off; symmetry adaption is: off 29210 Maximum number of iterations: 30 29211 AO basis - number of functions: 39 29212 number of shells: 14 29213 Convergence on energy requested: 1.00D-06 29214 Convergence on density requested: 1.00D-05 29215 Convergence on gradient requested: 5.00D-04 29216 29217 XC Information 29218 -------------- 29219 Slater Exchange Functional 1.000 local 29220 VWN V Correlation Functional 1.000 local 29221 29222 Grid Information 29223 ---------------- 29224 Grid used for XC integration: medium 29225 Radial quadrature: Mura-Knowles 29226 Angular quadrature: Lebedev. 29227 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 29228 --- ---------- --------- --------- --------- 29229 Xe 1.40 123 6.0 590 29230 Grid pruning is: on 29231 Number of quadrature shells: 123 29232 Spatial weights used: Erf1 29233 29234 Convergence Information 29235 ----------------------- 29236 Convergence aids based upon iterative change in 29237 total energy or number of iterations. 29238 Levelshifting, if invoked, occurs when the 29239 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 29240 DIIS, if invoked, will attempt to extrapolate 29241 using up to (NFOCK): 10 stored Fock matrices. 29242 29243 Damping( 0%) Levelshifting(0.5) DIIS 29244 --------------- ------------------- --------------- 29245 dE on: start ASAP start 29246 dE off: 2 iters 30 iters 30 iters 29247 29248 29249 Screening Tolerance Information 29250 ------------------------------- 29251 Density screening/tol_rho: 1.00D-10 29252 AO Gaussian exp screening on grid/accAOfunc: 14 29253 CD Gaussian exp screening on grid/accCDfunc: 20 29254 XC Gaussian exp screening on grid/accXCfunc: 20 29255 Schwarz screening/accCoul: 1.00D-08 29256 29257 ================================== 29258 === Current Density Functional === 29259 ================================== 29260 29261 0.31000000 Hartree-Fock Exchange 29262 1.00000000 MPW1B95 (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) 29263 29264 Superposition of Atomic Density Guess 29265 ------------------------------------- 29266 29267 Sum of atomic energies: -7231.25406038 29268 29269 Non-variational initial energy 29270 ------------------------------ 29271 29272 Total energy = -7231.254059 29273 1-e energy = -9930.471514 29274 2-e energy = 2699.217456 29275 HOMO = -0.458186 29276 LUMO = 0.296206 29277 29278 Time after variat. SCF: 188.6 29279 Time prior to 1st pass: 188.6 29280 29281 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 29282 Record size in doubles = 12289 No. of grid_pts per rec = 3070 29283 Max. records in memory = 8 Max. recs in file = 253312716 29284 29285 29286 Memory utilization after 1st SCF pass: 29287 Heap Space remaining (MW): 13.00 13002926 29288 Stack Space remaining (MW): 13.11 13106904 29289 29290 convergence iter energy DeltaE RMS-Dens Diis-err time 29291 ---------------- ----- ----------------- --------- --------- --------- ------ 29292 d= 0,ls=0.0,diis 1 -7234.8721132845 -7.23D+03 1.15D-02 1.71D+00 189.0 29293 d= 0,ls=0.0,diis 2 -7234.8756479525 -3.53D-03 3.72D-03 2.17D-03 189.4 29294 d= 0,ls=0.0,diis 3 -7234.8758952877 -2.47D-04 1.31D-03 6.90D-04 189.8 29295 d= 0,ls=0.0,diis 4 -7234.8759874055 -9.21D-05 2.96D-05 2.59D-07 190.2 29296 d= 0,ls=0.0,diis 5 -7234.8759874471 -4.15D-08 1.81D-06 4.16D-10 190.6 29297 29298 29299 Total DFT energy = -7234.875987447069 29300 One electron energy = -9932.190683521667 29301 Coulomb energy = 2879.815110180287 29302 Exchange-Corr. energy = -182.500414105689 29303 Nuclear repulsion energy = 0.000000000000 29304 29305 Numeric. integr. density = 54.000000033365 29306 29307 Total iterative time = 2.0s 29308 29309 29310 29311 DFT Final Molecular Orbital Analysis 29312 ------------------------------------ 29313 29314 Vector 17 Occ=2.000000D+00 E=-5.375722D+00 29315 MO Center= 1.5D-16, 1.0D-16, -8.9D-16, r^2= 1.9D-01 29316 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29317 ----- ------------ --------------- ----- ------------ --------------- 29318 13 0.855511 1 Xe px 15 0.789155 1 Xe pz 29319 10 0.525710 1 Xe px 12 0.484935 1 Xe pz 29320 14 -0.246956 1 Xe py 7 -0.154095 1 Xe px 29321 11 -0.151754 1 Xe py 29322 29323 Vector 18 Occ=2.000000D+00 E=-5.375722D+00 29324 MO Center= 3.1D-16, -1.4D-16, 1.1D-16, r^2= 1.9D-01 29325 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29326 ----- ------------ --------------- ----- ------------ --------------- 29327 15 -0.852032 1 Xe pz 13 0.821364 1 Xe px 29328 12 -0.523573 1 Xe pz 10 0.504727 1 Xe px 29329 9 0.153469 1 Xe pz 29330 29331 Vector 19 Occ=2.000000D+00 E=-2.454129D+00 29332 MO Center= -1.0D-16, -1.7D-16, -2.2D-16, r^2= 2.5D-01 29333 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29334 ----- ------------ --------------- ----- ------------ --------------- 29335 33 1.040415 1 Xe dzz 31 -0.762837 1 Xe dyy 29336 27 -0.415915 1 Xe dzz 25 0.304950 1 Xe dyy 29337 28 -0.277579 1 Xe dxx 29338 29339 Vector 20 Occ=2.000000D+00 E=-2.454129D+00 29340 MO Center= 5.9D-16, 8.4D-17, 7.5D-17, r^2= 2.5D-01 29341 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29342 ----- ------------ --------------- ----- ------------ --------------- 29343 28 1.037890 1 Xe dxx 31 -0.755577 1 Xe dyy 29344 22 -0.414905 1 Xe dxx 25 0.302048 1 Xe dyy 29345 33 -0.282313 1 Xe dzz 30 -0.152479 1 Xe dxz 29346 29347 Vector 21 Occ=2.000000D+00 E=-2.454129D+00 29348 MO Center= 1.9D-16, -2.8D-18, -4.0D-17, r^2= 2.5D-01 29349 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29350 ----- ------------ --------------- ----- ------------ --------------- 29351 29 1.784130 1 Xe dxy 23 -0.713221 1 Xe dxy 29352 32 -0.438460 1 Xe dyz 30 -0.310682 1 Xe dxz 29353 26 0.175278 1 Xe dyz 29354 29355 Vector 22 Occ=2.000000D+00 E=-2.454129D+00 29356 MO Center= 4.8D-16, 3.2D-16, 3.4D-16, r^2= 2.5D-01 29357 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29358 ----- ------------ --------------- ----- ------------ --------------- 29359 30 1.700257 1 Xe dxz 24 -0.679692 1 Xe dxz 29360 32 0.609603 1 Xe dyz 29 0.454930 1 Xe dxy 29361 26 -0.243694 1 Xe dyz 23 -0.181862 1 Xe dxy 29362 29363 Vector 23 Occ=2.000000D+00 E=-2.454129D+00 29364 MO Center= 1.5D-16, -4.2D-16, 4.7D-16, r^2= 2.5D-01 29365 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29366 ----- ------------ --------------- ----- ------------ --------------- 29367 32 1.709455 1 Xe dyz 30 -0.688275 1 Xe dxz 29368 26 -0.683369 1 Xe dyz 29 0.296733 1 Xe dxy 29369 24 0.275144 1 Xe dxz 29370 29371 Vector 24 Occ=2.000000D+00 E=-7.562644D-01 29372 MO Center= -1.5D-15, 2.5D-15, 6.0D-16, r^2= 1.2D+00 29373 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29374 ----- ------------ --------------- ----- ------------ --------------- 29375 5 0.702680 1 Xe s 4 0.590466 1 Xe s 29376 6 -0.447970 1 Xe s 3 -0.284191 1 Xe s 29377 29378 Vector 25 Occ=2.000000D+00 E=-3.569073D-01 29379 MO Center= -3.0D-16, -7.2D-15, -2.5D-15, r^2= 1.7D+00 29380 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29381 ----- ------------ --------------- ----- ------------ --------------- 29382 17 0.916903 1 Xe py 14 0.543859 1 Xe py 29383 11 0.245196 1 Xe py 18 0.232151 1 Xe pz 29384 20 0.225461 1 Xe py 29385 29386 Vector 26 Occ=2.000000D+00 E=-3.569073D-01 29387 MO Center= 1.2D-15, -5.0D-16, -2.5D-15, r^2= 1.7D+00 29388 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29389 ----- ------------ --------------- ----- ------------ --------------- 29390 18 0.912440 1 Xe pz 15 0.541212 1 Xe pz 29391 12 0.244002 1 Xe pz 17 -0.228337 1 Xe py 29392 21 0.224363 1 Xe pz 29393 29394 Vector 27 Occ=2.000000D+00 E=-3.569073D-01 29395 MO Center= 9.4D-15, 6.9D-16, 1.0D-15, r^2= 1.7D+00 29396 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29397 ----- ------------ --------------- ----- ------------ --------------- 29398 16 0.940270 1 Xe px 13 0.557719 1 Xe px 29399 10 0.251444 1 Xe px 19 0.231207 1 Xe px 29400 29401 Vector 28 Occ=0.000000D+00 E= 1.909186D-01 29402 MO Center= 1.6D-13, 2.1D-13, 1.0D-13, r^2= 4.2D+00 29403 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29404 ----- ------------ --------------- ----- ------------ --------------- 29405 6 4.969736 1 Xe s 5 1.743900 1 Xe s 29406 34 -1.238988 1 Xe dxx 37 -1.238988 1 Xe dyy 29407 39 -1.238988 1 Xe dzz 4 0.726413 1 Xe s 29408 28 0.660116 1 Xe dxx 31 0.660116 1 Xe dyy 29409 33 0.660116 1 Xe dzz 3 -0.387878 1 Xe s 29410 29411 Vector 29 Occ=0.000000D+00 E= 2.281692D-01 29412 MO Center= -6.5D-14, -2.3D-13, -4.8D-14, r^2= 5.0D+00 29413 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29414 ----- ------------ --------------- ----- ------------ --------------- 29415 20 1.273841 1 Xe py 17 -1.153616 1 Xe py 29416 14 -0.464114 1 Xe py 19 0.323577 1 Xe px 29417 16 -0.293038 1 Xe px 21 0.261071 1 Xe pz 29418 18 -0.236432 1 Xe pz 11 -0.198357 1 Xe py 29419 29420 Vector 30 Occ=0.000000D+00 E= 2.281692D-01 29421 MO Center= 6.8D-15, 1.2D-14, -2.4D-14, r^2= 5.0D+00 29422 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29423 ----- ------------ --------------- ----- ------------ --------------- 29424 21 1.267041 1 Xe pz 18 -1.147458 1 Xe pz 29425 15 -0.461637 1 Xe pz 19 -0.407086 1 Xe px 29426 16 0.368665 1 Xe px 12 -0.197298 1 Xe pz 29427 20 -0.156271 1 Xe py 29428 29429 Vector 31 Occ=0.000000D+00 E= 2.281692D-01 29430 MO Center= -5.7D-14, 3.7D-14, -2.3D-14, r^2= 5.0D+00 29431 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29432 ----- ------------ --------------- ----- ------------ --------------- 29433 19 1.234954 1 Xe px 16 -1.118399 1 Xe px 29434 13 -0.449946 1 Xe px 20 -0.385279 1 Xe py 29435 17 0.348917 1 Xe py 21 0.349258 1 Xe pz 29436 18 -0.316295 1 Xe pz 10 -0.192302 1 Xe px 29437 29438 Vector 32 Occ=0.000000D+00 E= 3.242516D-01 29439 MO Center= 1.7D-16, 8.3D-16, -6.3D-17, r^2= 1.9D+00 29440 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29441 ----- ------------ --------------- ----- ------------ --------------- 29442 35 1.813553 1 Xe dxy 29 0.616757 1 Xe dxy 29443 23 -0.219298 1 Xe dxy 29444 29445 Vector 33 Occ=0.000000D+00 E= 3.242516D-01 29446 MO Center= 1.5D-16, -3.9D-15, -1.6D-15, r^2= 1.9D+00 29447 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29448 ----- ------------ --------------- ----- ------------ --------------- 29449 39 0.957838 1 Xe dzz 37 -0.837115 1 Xe dyy 29450 33 0.325743 1 Xe dzz 31 -0.284688 1 Xe dyy 29451 29452 Vector 34 Occ=0.000000D+00 E= 3.242516D-01 29453 MO Center= 1.0D-15, -7.0D-15, 1.7D-15, r^2= 1.9D+00 29454 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29455 ----- ------------ --------------- ----- ------------ --------------- 29456 38 1.780220 1 Xe dyz 32 0.605421 1 Xe dyz 29457 26 -0.215268 1 Xe dyz 34 0.199303 1 Xe dxx 29458 39 -0.151392 1 Xe dzz 29459 29460 Vector 35 Occ=0.000000D+00 E= 3.242516D-01 29461 MO Center= -8.8D-17, -9.5D-17, 5.0D-15, r^2= 1.9D+00 29462 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29463 ----- ------------ --------------- ----- ------------ --------------- 29464 36 1.723439 1 Xe dxz 30 0.586110 1 Xe dxz 29465 34 -0.327955 1 Xe dxx 24 -0.208402 1 Xe dxz 29466 39 0.188957 1 Xe dzz 29467 29468 Vector 36 Occ=0.000000D+00 E= 3.242516D-01 29469 MO Center= -5.8D-14, -9.2D-15, -8.7D-15, r^2= 1.9D+00 29470 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29471 ----- ------------ --------------- ----- ------------ --------------- 29472 34 0.968030 1 Xe dxx 37 -0.615437 1 Xe dyy 29473 36 0.562805 1 Xe dxz 39 -0.352593 1 Xe dzz 29474 28 0.329209 1 Xe dxx 38 -0.314666 1 Xe dyz 29475 31 -0.209299 1 Xe dyy 30 0.191400 1 Xe dxz 29476 29477 Vector 37 Occ=0.000000D+00 E= 1.190834D+00 29478 MO Center= -6.2D-16, -6.6D-16, -2.8D-16, r^2= 2.8D+00 29479 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29480 ----- ------------ --------------- ----- ------------ --------------- 29481 6 5.823139 1 Xe s 34 -2.755087 1 Xe dxx 29482 37 -2.755087 1 Xe dyy 39 -2.755087 1 Xe dzz 29483 28 1.552534 1 Xe dxx 31 1.552534 1 Xe dyy 29484 33 1.552534 1 Xe dzz 5 -1.396781 1 Xe s 29485 4 1.342146 1 Xe s 2 -0.151859 1 Xe s 29486 29487 29488 Task times cpu: 2.4s wall: 2.4s 29489 29490 29491 NWChem Input Module 29492 ------------------- 29493 29494 29495 29496 NWChem DFT Module 29497 ----------------- 29498 29499 29500 29501 29502 Summary of "ao basis" -> "ao basis" (cartesian) 29503 ------------------------------------------------------------------------------ 29504 Tag Description Shells Functions and Types 29505 ---------------- ------------------------------ ------ --------------------- 29506 Xe user specified 14 39 6s5p3d 29507 29508 29509 Caching 1-el integrals 29510 29511 General Information 29512 ------------------- 29513 SCF calculation type: DFT 29514 Wavefunction type: closed shell. 29515 No. of atoms : 1 29516 No. of electrons : 54 29517 Alpha electrons : 27 29518 Beta electrons : 27 29519 Charge : 0 29520 Spin multiplicity: 1 29521 Use of symmetry is: off; symmetry adaption is: off 29522 Maximum number of iterations: 30 29523 AO basis - number of functions: 39 29524 number of shells: 14 29525 Convergence on energy requested: 1.00D-06 29526 Convergence on density requested: 1.00D-05 29527 Convergence on gradient requested: 5.00D-04 29528 29529 XC Information 29530 -------------- 29531 Slater Exchange Functional 1.000 local 29532 VWN V Correlation Functional 1.000 local 29533 29534 Grid Information 29535 ---------------- 29536 Grid used for XC integration: medium 29537 Radial quadrature: Mura-Knowles 29538 Angular quadrature: Lebedev. 29539 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 29540 --- ---------- --------- --------- --------- 29541 Xe 1.40 123 6.0 590 29542 Grid pruning is: on 29543 Number of quadrature shells: 123 29544 Spatial weights used: Erf1 29545 29546 Convergence Information 29547 ----------------------- 29548 Convergence aids based upon iterative change in 29549 total energy or number of iterations. 29550 Levelshifting, if invoked, occurs when the 29551 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 29552 DIIS, if invoked, will attempt to extrapolate 29553 using up to (NFOCK): 10 stored Fock matrices. 29554 29555 Damping( 0%) Levelshifting(0.5) DIIS 29556 --------------- ------------------- --------------- 29557 dE on: start ASAP start 29558 dE off: 2 iters 30 iters 30 iters 29559 29560 29561 Screening Tolerance Information 29562 ------------------------------- 29563 Density screening/tol_rho: 1.00D-10 29564 AO Gaussian exp screening on grid/accAOfunc: 14 29565 CD Gaussian exp screening on grid/accCDfunc: 20 29566 XC Gaussian exp screening on grid/accXCfunc: 20 29567 Schwarz screening/accCoul: 1.00D-08 29568 29569 ================================== 29570 === Current Density Functional === 29571 ================================== 29572 29573 0.44000000 Hartree-Fock Exchange 29574 1.00000000 MPWB1K (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) 29575 29576 Superposition of Atomic Density Guess 29577 ------------------------------------- 29578 29579 Sum of atomic energies: -7231.25406038 29580 29581 Non-variational initial energy 29582 ------------------------------ 29583 29584 Total energy = -7231.254059 29585 1-e energy = -9930.471514 29586 2-e energy = 2699.217456 29587 HOMO = -0.458186 29588 LUMO = 0.296206 29589 29590 Time after variat. SCF: 191.0 29591 Time prior to 1st pass: 191.0 29592 29593 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 29594 Record size in doubles = 12289 No. of grid_pts per rec = 3070 29595 Max. records in memory = 8 Max. recs in file = 253312716 29596 29597 29598 Memory utilization after 1st SCF pass: 29599 Heap Space remaining (MW): 13.00 13002926 29600 Stack Space remaining (MW): 13.11 13106904 29601 29602 convergence iter energy DeltaE RMS-Dens Diis-err time 29603 ---------------- ----- ----------------- --------- --------- --------- ------ 29604 d= 0,ls=0.0,diis 1 -7234.8618354198 -7.23D+03 9.86D-03 1.12D+00 191.4 29605 d= 0,ls=0.0,diis 2 -7234.8645144540 -2.68D-03 2.88D-03 1.61D-03 191.8 29606 d= 0,ls=0.0,diis 3 -7234.8647026275 -1.88D-04 9.19D-04 3.65D-04 192.2 29607 d= 0,ls=0.0,diis 4 -7234.8647465130 -4.39D-05 2.46D-05 1.56D-07 192.6 29608 d= 0,ls=0.0,diis 5 -7234.8647465357 -2.26D-08 2.03D-06 4.57D-10 193.0 29609 29610 29611 Total DFT energy = -7234.864746535662 29612 One electron energy = -9932.276019990442 29613 Coulomb energy = 2879.908372542518 29614 Exchange-Corr. energy = -182.497099087738 29615 Nuclear repulsion energy = 0.000000000000 29616 29617 Numeric. integr. density = 54.000000032991 29618 29619 Total iterative time = 2.0s 29620 29621 29622 29623 DFT Final Molecular Orbital Analysis 29624 ------------------------------------ 29625 29626 Vector 17 Occ=2.000000D+00 E=-5.502206D+00 29627 MO Center= 4.5D-17, -1.8D-16, 6.3D-17, r^2= 1.9D-01 29628 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29629 ----- ------------ --------------- ----- ------------ --------------- 29630 15 0.876196 1 Xe pz 14 0.802498 1 Xe py 29631 12 0.538015 1 Xe pz 11 0.492762 1 Xe py 29632 9 -0.157657 1 Xe pz 29633 29634 Vector 18 Occ=2.000000D+00 E=-5.502206D+00 29635 MO Center= 1.8D-16, 3.5D-17, 3.1D-16, r^2= 1.9D-01 29636 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29637 ----- ------------ --------------- ----- ------------ --------------- 29638 14 0.855808 1 Xe py 15 -0.800061 1 Xe pz 29639 11 0.525496 1 Xe py 12 -0.491266 1 Xe pz 29640 13 0.209368 1 Xe px 8 -0.153989 1 Xe py 29641 29642 Vector 19 Occ=2.000000D+00 E=-2.523065D+00 29643 MO Center= 1.1D-16, -6.9D-16, 7.4D-16, r^2= 2.5D-01 29644 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29645 ----- ------------ --------------- ----- ------------ --------------- 29646 31 1.016627 1 Xe dyy 33 -0.791190 1 Xe dzz 29647 25 -0.405969 1 Xe dyy 27 0.315945 1 Xe dzz 29648 30 -0.248338 1 Xe dxz 28 -0.225437 1 Xe dxx 29649 29650 Vector 20 Occ=2.000000D+00 E=-2.523065D+00 29651 MO Center= 4.6D-16, 4.1D-16, -3.5D-16, r^2= 2.5D-01 29652 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29653 ----- ------------ --------------- ----- ------------ --------------- 29654 28 0.969427 1 Xe dxx 29 0.710045 1 Xe dxy 29655 33 -0.684309 1 Xe dzz 22 -0.387120 1 Xe dxx 29656 31 -0.285119 1 Xe dyy 23 -0.283542 1 Xe dxy 29657 27 0.273264 1 Xe dzz 29658 29659 Vector 21 Occ=2.000000D+00 E=-2.523065D+00 29660 MO Center= 3.5D-16, -3.9D-16, 1.2D-17, r^2= 2.5D-01 29661 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29662 ----- ------------ --------------- ----- ------------ --------------- 29663 29 1.723625 1 Xe dxy 23 -0.688293 1 Xe dxy 29664 28 -0.405457 1 Xe dxx 33 0.252160 1 Xe dzz 29665 22 0.161911 1 Xe dxx 31 0.153297 1 Xe dyy 29666 29667 Vector 22 Occ=2.000000D+00 E=-2.523065D+00 29668 MO Center= -3.5D-16, -5.9D-16, -6.9D-17, r^2= 2.5D-01 29669 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29670 ----- ------------ --------------- ----- ------------ --------------- 29671 32 1.612962 1 Xe dyz 30 0.924278 1 Xe dxz 29672 26 -0.644103 1 Xe dyz 24 -0.369091 1 Xe dxz 29673 29674 Vector 23 Occ=2.000000D+00 E=-2.523065D+00 29675 MO Center= -2.9D-16, 1.4D-16, 5.3D-16, r^2= 2.5D-01 29676 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29677 ----- ------------ --------------- ----- ------------ --------------- 29678 30 1.599291 1 Xe dxz 32 -0.938590 1 Xe dyz 29679 24 -0.638643 1 Xe dxz 26 0.374806 1 Xe dyz 29680 29681 Vector 24 Occ=2.000000D+00 E=-7.978906D-01 29682 MO Center= -1.2D-15, -2.5D-15, 3.7D-15, r^2= 1.2D+00 29683 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29684 ----- ------------ --------------- ----- ------------ --------------- 29685 5 0.701843 1 Xe s 4 0.575137 1 Xe s 29686 6 -0.452998 1 Xe s 3 -0.282304 1 Xe s 29687 29688 Vector 25 Occ=2.000000D+00 E=-3.816673D-01 29689 MO Center= -7.0D-16, -2.3D-15, 9.5D-16, r^2= 1.7D+00 29690 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29691 ----- ------------ --------------- ----- ------------ --------------- 29692 16 0.909504 1 Xe px 13 0.538950 1 Xe px 29693 10 0.242727 1 Xe px 18 0.236295 1 Xe pz 29694 19 0.222102 1 Xe px 29695 29696 Vector 26 Occ=2.000000D+00 E=-3.816673D-01 29697 MO Center= 8.9D-16, 2.4D-16, 2.2D-15, r^2= 1.7D+00 29698 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29699 ----- ------------ --------------- ----- ------------ --------------- 29700 17 0.875771 1 Xe py 14 0.518960 1 Xe py 29701 18 -0.304285 1 Xe pz 11 0.233724 1 Xe py 29702 20 0.213864 1 Xe py 16 0.194591 1 Xe px 29703 15 -0.180312 1 Xe pz 29704 29705 Vector 27 Occ=2.000000D+00 E=-3.816673D-01 29706 MO Center= -8.5D-15, 5.3D-15, -3.8D-15, r^2= 1.7D+00 29707 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29708 ----- ------------ --------------- ----- ------------ --------------- 29709 18 0.865451 1 Xe pz 15 0.512845 1 Xe pz 29710 17 0.340673 1 Xe py 12 0.230970 1 Xe pz 29711 21 0.211344 1 Xe pz 14 0.201874 1 Xe py 29712 16 -0.179906 1 Xe px 29713 29714 Vector 28 Occ=0.000000D+00 E= 2.074764D-01 29715 MO Center= 2.4D-13, 9.8D-14, -4.6D-16, r^2= 4.2D+00 29716 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29717 ----- ------------ --------------- ----- ------------ --------------- 29718 6 5.004609 1 Xe s 5 1.738851 1 Xe s 29719 34 -1.255812 1 Xe dxx 37 -1.255812 1 Xe dyy 29720 39 -1.255812 1 Xe dzz 4 0.730592 1 Xe s 29721 28 0.667004 1 Xe dxx 31 0.667004 1 Xe dyy 29722 33 0.667004 1 Xe dzz 3 -0.387652 1 Xe s 29723 29724 Vector 29 Occ=0.000000D+00 E= 2.453014D-01 29725 MO Center= -1.6D-13, -1.6D-13, 1.7D-14, r^2= 5.0D+00 29726 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29727 ----- ------------ --------------- ----- ------------ --------------- 29728 19 0.950195 1 Xe px 20 0.939989 1 Xe py 29729 16 -0.859713 1 Xe px 17 -0.850479 1 Xe py 29730 13 -0.345548 1 Xe px 14 -0.341836 1 Xe py 29731 29732 Vector 30 Occ=0.000000D+00 E= 2.453014D-01 29733 MO Center= -2.5D-14, 2.3D-14, -5.5D-14, r^2= 5.0D+00 29734 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29735 ----- ------------ --------------- ----- ------------ --------------- 29736 21 1.141866 1 Xe pz 18 -1.033132 1 Xe pz 29737 19 0.549664 1 Xe px 16 -0.497322 1 Xe px 29738 20 -0.436064 1 Xe py 15 -0.415250 1 Xe pz 29739 17 0.394540 1 Xe py 13 -0.199890 1 Xe px 29740 12 -0.177277 1 Xe pz 14 0.158579 1 Xe py 29741 29742 Vector 31 Occ=0.000000D+00 E= 2.453014D-01 29743 MO Center= -4.5D-14, 5.2D-14, 4.0D-14, r^2= 5.0D+00 29744 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29745 ----- ------------ --------------- ----- ------------ --------------- 29746 20 0.849946 1 Xe py 17 -0.769010 1 Xe py 29747 19 -0.768855 1 Xe px 16 0.695641 1 Xe px 29748 21 0.694690 1 Xe pz 18 -0.628538 1 Xe pz 29749 14 -0.309091 1 Xe py 13 0.279601 1 Xe px 29750 15 -0.252631 1 Xe pz 29751 29752 Vector 32 Occ=0.000000D+00 E= 3.467417D-01 29753 MO Center= 1.3D-15, -8.0D-16, -3.1D-15, r^2= 1.9D+00 29754 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29755 ----- ------------ --------------- ----- ------------ --------------- 29756 38 1.462526 1 Xe dyz 36 -1.039011 1 Xe dxz 29757 32 0.496859 1 Xe dyz 30 -0.352979 1 Xe dxz 29758 26 -0.176475 1 Xe dyz 29759 29760 Vector 33 Occ=0.000000D+00 E= 3.467417D-01 29761 MO Center= 2.2D-16, -9.1D-16, 2.5D-15, r^2= 1.9D+00 29762 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29763 ----- ------------ --------------- ----- ------------ --------------- 29764 39 0.970674 1 Xe dzz 37 -0.822121 1 Xe dyy 29765 33 0.329764 1 Xe dzz 31 -0.279296 1 Xe dyy 29766 29767 Vector 34 Occ=0.000000D+00 E= 3.467417D-01 29768 MO Center= -5.4D-15, 9.6D-16, -2.4D-15, r^2= 1.9D+00 29769 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29770 ----- ------------ --------------- ----- ------------ --------------- 29771 34 1.025775 1 Xe dxx 37 -0.628432 1 Xe dyy 29772 39 -0.397343 1 Xe dzz 28 0.348483 1 Xe dxx 29773 36 0.220429 1 Xe dxz 31 -0.213495 1 Xe dyy 29774 38 -0.175656 1 Xe dyz 29775 29776 Vector 35 Occ=0.000000D+00 E= 3.467417D-01 29777 MO Center= -1.9D-15, -9.2D-15, 8.7D-16, r^2= 1.9D+00 29778 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29779 ----- ------------ --------------- ----- ------------ --------------- 29780 35 1.562448 1 Xe dxy 36 -0.726975 1 Xe dxz 29781 38 -0.552491 1 Xe dyz 29 0.530805 1 Xe dxy 29782 30 -0.246972 1 Xe dxz 23 -0.188532 1 Xe dxy 29783 32 -0.187696 1 Xe dyz 29784 29785 Vector 36 Occ=0.000000D+00 E= 3.467417D-01 29786 MO Center= 9.0D-15, 2.8D-15, -2.9D-15, r^2= 1.9D+00 29787 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29788 ----- ------------ --------------- ----- ------------ --------------- 29789 36 1.282121 1 Xe dxz 35 0.914216 1 Xe dxy 29790 38 0.906430 1 Xe dyz 30 0.435571 1 Xe dxz 29791 29 0.310583 1 Xe dxy 32 0.307938 1 Xe dyz 29792 24 -0.154707 1 Xe dxz 29793 29794 Vector 37 Occ=0.000000D+00 E= 1.222735D+00 29795 MO Center= -2.1D-15, -3.8D-16, 3.6D-16, r^2= 2.8D+00 29796 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29797 ----- ------------ --------------- ----- ------------ --------------- 29798 6 5.803748 1 Xe s 34 -2.754787 1 Xe dxx 29799 37 -2.754787 1 Xe dyy 39 -2.754787 1 Xe dzz 29800 28 1.575003 1 Xe dxx 31 1.575003 1 Xe dyy 29801 33 1.575003 1 Xe dzz 5 -1.428822 1 Xe s 29802 4 1.385536 1 Xe s 2 -0.150977 1 Xe s 29803 29804 29805 Task times cpu: 2.4s wall: 2.4s 29806 29807 29808 NWChem Input Module 29809 ------------------- 29810 29811 29812 29813 NWChem DFT Module 29814 ----------------- 29815 29816 29817 29818 29819 Summary of "ao basis" -> "ao basis" (cartesian) 29820 ------------------------------------------------------------------------------ 29821 Tag Description Shells Functions and Types 29822 ---------------- ------------------------------ ------ --------------------- 29823 Xe user specified 14 39 6s5p3d 29824 29825 29826 Caching 1-el integrals 29827 29828 General Information 29829 ------------------- 29830 SCF calculation type: DFT 29831 Wavefunction type: closed shell. 29832 No. of atoms : 1 29833 No. of electrons : 54 29834 Alpha electrons : 27 29835 Beta electrons : 27 29836 Charge : 0 29837 Spin multiplicity: 1 29838 Use of symmetry is: off; symmetry adaption is: off 29839 Maximum number of iterations: 30 29840 AO basis - number of functions: 39 29841 number of shells: 14 29842 Convergence on energy requested: 1.00D-06 29843 Convergence on density requested: 1.00D-05 29844 Convergence on gradient requested: 5.00D-04 29845 29846 XC Information 29847 -------------- 29848 Slater Exchange Functional 1.000 local 29849 VWN V Correlation Functional 1.000 local 29850 29851 Grid Information 29852 ---------------- 29853 Grid used for XC integration: medium 29854 Radial quadrature: Mura-Knowles 29855 Angular quadrature: Lebedev. 29856 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 29857 --- ---------- --------- --------- --------- 29858 Xe 1.40 123 6.0 590 29859 Grid pruning is: on 29860 Number of quadrature shells: 123 29861 Spatial weights used: Erf1 29862 29863 Convergence Information 29864 ----------------------- 29865 Convergence aids based upon iterative change in 29866 total energy or number of iterations. 29867 Levelshifting, if invoked, occurs when the 29868 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 29869 DIIS, if invoked, will attempt to extrapolate 29870 using up to (NFOCK): 10 stored Fock matrices. 29871 29872 Damping( 0%) Levelshifting(0.5) DIIS 29873 --------------- ------------------- --------------- 29874 dE on: start ASAP start 29875 dE off: 2 iters 30 iters 30 iters 29876 29877 29878 Screening Tolerance Information 29879 ------------------------------- 29880 Density screening/tol_rho: 1.00D-10 29881 AO Gaussian exp screening on grid/accAOfunc: 14 29882 CD Gaussian exp screening on grid/accCDfunc: 20 29883 XC Gaussian exp screening on grid/accXCfunc: 20 29884 Schwarz screening/accCoul: 1.00D-08 29885 29886 ================================== 29887 === Current Density Functional === 29888 ================================== 29889 29890 1.00000000 OPT Exchange (NC Handy, AJ Cohen, Mol.Phys. 99, 403 (2001) doi:10.1080/00268970010018431) 29891 1.00000000 OPT Correlation (NC Handy, AJ Cohen, Mol.Phys. 99, 607 (2001) doi:10.1080/00268970010023435) 29892 29893 Superposition of Atomic Density Guess 29894 ------------------------------------- 29895 29896 Sum of atomic energies: -7231.25406038 29897 29898 Non-variational initial energy 29899 ------------------------------ 29900 29901 Total energy = -7231.254059 29902 1-e energy = -9930.471514 29903 2-e energy = 2699.217456 29904 HOMO = -0.458186 29905 LUMO = 0.296206 29906 29907 Time after variat. SCF: 193.4 29908 Time prior to 1st pass: 193.4 29909 29910 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 29911 Record size in doubles = 12289 No. of grid_pts per rec = 3070 29912 Max. records in memory = 8 Max. recs in file = 253312716 29913 29914 29915 Memory utilization after 1st SCF pass: 29916 Heap Space remaining (MW): 13.00 13002926 29917 Stack Space remaining (MW): 13.11 13106904 29918 29919 convergence iter energy DeltaE RMS-Dens Diis-err time 29920 ---------------- ----- ----------------- --------- --------- --------- ------ 29921 d= 0,ls=0.0,diis 1 -7235.5192006067 -7.24D+03 2.02D-02 4.58D+00 193.7 29922 d= 0,ls=0.0,diis 2 -7235.5252394918 -6.04D-03 8.96D-03 8.36D-03 194.1 29923 d= 0,ls=0.0,diis 3 -7235.5258004449 -5.61D-04 3.84D-03 4.80D-03 194.5 29924 d= 0,ls=0.0,diis 4 -7235.5265376127 -7.37D-04 3.58D-05 2.70D-07 194.9 29925 d= 0,ls=0.0,diis 5 -7235.5265376618 -4.91D-08 1.75D-06 6.46D-10 195.2 29926 29927 29928 Total DFT energy = -7235.526537661754 29929 One electron energy = -9932.855841582708 29930 Coulomb energy = 2880.492393805916 29931 Exchange-Corr. energy = -183.163089884962 29932 Nuclear repulsion energy = 0.000000000000 29933 29934 Numeric. integr. density = 54.000000032408 29935 29936 Total iterative time = 1.9s 29937 29938 29939 29940 DFT Final Molecular Orbital Analysis 29941 ------------------------------------ 29942 29943 Vector 17 Occ=2.000000D+00 E=-5.106859D+00 29944 MO Center= -7.1D-16, -3.3D-16, -3.4D-16, r^2= 1.9D-01 29945 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29946 ----- ------------ --------------- ----- ------------ --------------- 29947 13 1.005612 1 Xe px 10 0.618312 1 Xe px 29948 14 -0.546276 1 Xe py 11 -0.335884 1 Xe py 29949 15 0.327776 1 Xe pz 12 0.201537 1 Xe pz 29950 7 -0.181285 1 Xe px 29951 29952 Vector 18 Occ=2.000000D+00 E=-5.106859D+00 29953 MO Center= 2.7D-16, -5.7D-16, 4.7D-16, r^2= 1.9D-01 29954 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29955 ----- ------------ --------------- ----- ------------ --------------- 29956 15 1.144195 1 Xe pz 12 0.703522 1 Xe pz 29957 13 -0.298968 1 Xe px 9 -0.206268 1 Xe pz 29958 10 -0.183824 1 Xe px 29959 29960 Vector 19 Occ=2.000000D+00 E=-2.309366D+00 29961 MO Center= 6.2D-16, 3.3D-16, -1.3D-16, r^2= 2.5D-01 29962 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29963 ----- ------------ --------------- ----- ------------ --------------- 29964 33 1.051239 1 Xe dzz 28 -0.733643 1 Xe dxx 29965 27 -0.420361 1 Xe dzz 31 -0.317595 1 Xe dyy 29966 22 0.293364 1 Xe dxx 29967 29968 Vector 20 Occ=2.000000D+00 E=-2.309366D+00 29969 MO Center= 3.1D-16, 2.8D-16, -3.1D-17, r^2= 2.5D-01 29970 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29971 ----- ------------ --------------- ----- ------------ --------------- 29972 29 1.824860 1 Xe dxy 23 -0.729711 1 Xe dxy 29973 31 -0.198740 1 Xe dyy 28 0.155269 1 Xe dxx 29974 29975 Vector 21 Occ=2.000000D+00 E=-2.309366D+00 29976 MO Center= 3.9D-17, 2.7D-17, -1.0D-16, r^2= 2.5D-01 29977 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29978 ----- ------------ --------------- ----- ------------ --------------- 29979 32 1.564716 1 Xe dyz 30 -0.694764 1 Xe dxz 29980 26 -0.625687 1 Xe dyz 31 0.398308 1 Xe dyy 29981 28 -0.312400 1 Xe dxx 24 0.277817 1 Xe dxz 29982 29 0.178246 1 Xe dxy 25 -0.159272 1 Xe dyy 29983 29984 Vector 22 Occ=2.000000D+00 E=-2.309366D+00 29985 MO Center= 4.8D-16, -5.8D-16, 7.0D-16, r^2= 2.5D-01 29986 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29987 ----- ------------ --------------- ----- ------------ --------------- 29988 32 0.994485 1 Xe dyz 31 -0.764638 1 Xe dyy 29989 30 0.759473 1 Xe dxz 28 0.572237 1 Xe dxx 29990 26 -0.397667 1 Xe dyz 25 0.305758 1 Xe dyy 29991 24 -0.303692 1 Xe dxz 22 -0.228822 1 Xe dxx 29992 33 0.192401 1 Xe dzz 29 -0.161124 1 Xe dxy 29993 29994 Vector 23 Occ=2.000000D+00 E=-2.309366D+00 29995 MO Center= -1.2D-16, -3.2D-16, -1.2D-16, r^2= 2.5D-01 29996 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29997 ----- ------------ --------------- ----- ------------ --------------- 29998 30 1.552724 1 Xe dxz 24 -0.620891 1 Xe dxz 29999 31 0.528834 1 Xe dyy 28 -0.419476 1 Xe dxx 30000 29 0.319686 1 Xe dxy 25 -0.211466 1 Xe dyy 30001 32 0.204279 1 Xe dyz 22 0.167737 1 Xe dxx 30002 30003 Vector 24 Occ=2.000000D+00 E=-6.544303D-01 30004 MO Center= 1.2D-15, -6.7D-16, 2.1D-17, r^2= 1.2D+00 30005 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30006 ----- ------------ --------------- ----- ------------ --------------- 30007 5 0.697791 1 Xe s 4 0.641076 1 Xe s 30008 6 -0.399897 1 Xe s 3 -0.287310 1 Xe s 30009 30010 Vector 25 Occ=2.000000D+00 E=-2.938955D-01 30011 MO Center= -2.2D-16, 2.6D-15, -2.9D-15, r^2= 1.7D+00 30012 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30013 ----- ------------ --------------- ----- ------------ --------------- 30014 18 0.680278 1 Xe pz 17 -0.497569 1 Xe py 30015 16 0.436570 1 Xe px 15 0.402475 1 Xe pz 30016 14 -0.294378 1 Xe py 13 0.258290 1 Xe px 30017 12 0.181540 1 Xe pz 21 0.164327 1 Xe pz 30018 30019 Vector 26 Occ=2.000000D+00 E=-2.938955D-01 30020 MO Center= -8.8D-15, -1.9D-15, 3.8D-14, r^2= 1.7D+00 30021 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30022 ----- ------------ --------------- ----- ------------ --------------- 30023 18 0.653595 1 Xe pz 16 -0.555964 1 Xe px 30024 17 0.405790 1 Xe py 15 0.386688 1 Xe pz 30025 13 -0.328927 1 Xe px 14 0.240079 1 Xe py 30026 12 0.174420 1 Xe pz 21 0.157881 1 Xe pz 30027 30028 Vector 27 Occ=2.000000D+00 E=-2.938955D-01 30029 MO Center= 9.0D-16, 7.1D-16, -1.0D-16, r^2= 1.7D+00 30030 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30031 ----- ------------ --------------- ----- ------------ --------------- 30032 17 0.699075 1 Xe py 16 0.633449 1 Xe px 30033 14 0.413596 1 Xe py 13 0.374769 1 Xe px 30034 11 0.186557 1 Xe py 10 0.169044 1 Xe px 30035 20 0.168867 1 Xe py 19 0.153015 1 Xe px 30036 30037 Vector 28 Occ=0.000000D+00 E= 1.701342D-01 30038 MO Center= -2.9D-13, -4.7D-13, -7.9D-13, r^2= 4.2D+00 30039 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30040 ----- ------------ --------------- ----- ------------ --------------- 30041 6 4.912378 1 Xe s 5 1.738087 1 Xe s 30042 34 -1.212223 1 Xe dxx 37 -1.212223 1 Xe dyy 30043 39 -1.212223 1 Xe dzz 4 0.748963 1 Xe s 30044 28 0.664952 1 Xe dxx 31 0.664952 1 Xe dyy 30045 33 0.664952 1 Xe dzz 3 -0.387817 1 Xe s 30046 30047 Vector 29 Occ=0.000000D+00 E= 1.986524D-01 30048 MO Center= 3.4D-13, 1.2D-13, 8.1D-13, r^2= 5.0D+00 30049 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30050 ----- ------------ --------------- ----- ------------ --------------- 30051 21 1.238914 1 Xe pz 18 -1.119294 1 Xe pz 30052 19 0.475710 1 Xe px 15 -0.449357 1 Xe pz 30053 16 -0.429780 1 Xe px 12 -0.192138 1 Xe pz 30054 20 0.189405 1 Xe py 13 -0.172541 1 Xe px 30055 17 -0.171117 1 Xe py 30056 30057 Vector 30 Occ=0.000000D+00 E= 1.986524D-01 30058 MO Center= -1.2D-13, 3.3D-13, -1.3D-14, r^2= 5.0D+00 30059 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30060 ----- ------------ --------------- ----- ------------ --------------- 30061 20 1.248816 1 Xe py 17 -1.128240 1 Xe py 30062 19 -0.487366 1 Xe px 14 -0.452949 1 Xe py 30063 16 0.440310 1 Xe px 11 -0.193673 1 Xe py 30064 13 0.176769 1 Xe px 30065 30066 Vector 31 Occ=0.000000D+00 E= 1.986524D-01 30067 MO Center= 9.3D-14, 3.9D-14, -3.7D-14, r^2= 5.0D+00 30068 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30069 ----- ------------ --------------- ----- ------------ --------------- 30070 19 1.154667 1 Xe px 16 -1.043181 1 Xe px 30071 21 -0.512016 1 Xe pz 18 0.462580 1 Xe pz 30072 20 0.449072 1 Xe py 13 -0.418800 1 Xe px 30073 17 -0.405714 1 Xe py 15 0.185709 1 Xe pz 30074 10 -0.179072 1 Xe px 14 -0.162880 1 Xe py 30075 30076 Vector 32 Occ=0.000000D+00 E= 2.762133D-01 30077 MO Center= 7.8D-15, -6.3D-16, 1.4D-15, r^2= 1.9D+00 30078 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30079 ----- ------------ --------------- ----- ------------ --------------- 30080 35 1.705536 1 Xe dxy 29 0.577569 1 Xe dxy 30081 36 -0.338881 1 Xe dxz 37 0.286189 1 Xe dyy 30082 23 -0.205321 1 Xe dxy 38 0.183117 1 Xe dyz 30083 34 -0.162604 1 Xe dxx 30084 30085 Vector 33 Occ=0.000000D+00 E= 2.762133D-01 30086 MO Center= -4.5D-15, 2.1D-15, 1.3D-15, r^2= 1.9D+00 30087 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30088 ----- ------------ --------------- ----- ------------ --------------- 30089 36 1.459359 1 Xe dxz 39 0.546959 1 Xe dzz 30090 30 0.494202 1 Xe dxz 38 0.388124 1 Xe dyz 30091 35 0.337724 1 Xe dxy 34 -0.329479 1 Xe dxx 30092 37 -0.217480 1 Xe dyy 33 0.185224 1 Xe dzz 30093 24 -0.175685 1 Xe dxz 30094 30095 Vector 34 Occ=0.000000D+00 E= 2.762133D-01 30096 MO Center= -2.3D-15, -5.2D-15, 2.1D-15, r^2= 1.9D+00 30097 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30098 ----- ------------ --------------- ----- ------------ --------------- 30099 34 0.955027 1 Xe dxx 37 -0.725627 1 Xe dyy 30100 35 0.394245 1 Xe dxy 38 0.355052 1 Xe dyz 30101 28 0.323413 1 Xe dxx 31 -0.245729 1 Xe dyy 30102 39 -0.229399 1 Xe dzz 36 0.201250 1 Xe dxz 30103 30104 Vector 35 Occ=0.000000D+00 E= 2.762133D-01 30105 MO Center= 1.2D-16, -4.0D-15, 7.7D-16, r^2= 1.9D+00 30106 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30107 ----- ------------ --------------- ----- ------------ --------------- 30108 38 1.607673 1 Xe dyz 32 0.544428 1 Xe dyz 30109 37 0.394567 1 Xe dyy 39 -0.374226 1 Xe dzz 30110 35 -0.354515 1 Xe dxy 26 -0.193540 1 Xe dyz 30111 30112 Vector 36 Occ=0.000000D+00 E= 2.762133D-01 30113 MO Center= -1.4D-14, -8.2D-15, -8.5D-15, r^2= 1.9D+00 30114 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30115 ----- ------------ --------------- ----- ------------ --------------- 30116 36 1.008716 1 Xe dxz 39 -0.770961 1 Xe dzz 30117 38 -0.640011 1 Xe dyz 37 0.538579 1 Xe dyy 30118 30 0.341595 1 Xe dxz 33 -0.261081 1 Xe dzz 30119 34 0.232382 1 Xe dxx 32 -0.216736 1 Xe dyz 30120 31 0.182386 1 Xe dyy 30121 30122 Vector 37 Occ=0.000000D+00 E= 1.129350D+00 30123 MO Center= 1.1D-15, 7.0D-16, 1.2D-15, r^2= 2.8D+00 30124 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30125 ----- ------------ --------------- ----- ------------ --------------- 30126 6 5.850435 1 Xe s 34 -2.748571 1 Xe dxx 30127 37 -2.748571 1 Xe dyy 39 -2.748571 1 Xe dzz 30128 28 1.486928 1 Xe dxx 31 1.486928 1 Xe dyy 30129 33 1.486928 1 Xe dzz 5 -1.321799 1 Xe s 30130 4 1.216960 1 Xe s 2 -0.154391 1 Xe s 30131 30132 30133 Task times cpu: 2.3s wall: 2.3s 30134 30135 30136 NWChem Input Module 30137 ------------------- 30138 30139 30140 30141 NWChem DFT Module 30142 ----------------- 30143 30144 30145 30146 30147 Summary of "ao basis" -> "ao basis" (cartesian) 30148 ------------------------------------------------------------------------------ 30149 Tag Description Shells Functions and Types 30150 ---------------- ------------------------------ ------ --------------------- 30151 Xe user specified 14 39 6s5p3d 30152 30153 30154 Caching 1-el integrals 30155 30156 General Information 30157 ------------------- 30158 SCF calculation type: DFT 30159 Wavefunction type: closed shell. 30160 No. of atoms : 1 30161 No. of electrons : 54 30162 Alpha electrons : 27 30163 Beta electrons : 27 30164 Charge : 0 30165 Spin multiplicity: 1 30166 Use of symmetry is: off; symmetry adaption is: off 30167 Maximum number of iterations: 30 30168 AO basis - number of functions: 39 30169 number of shells: 14 30170 Convergence on energy requested: 1.00D-06 30171 Convergence on density requested: 1.00D-05 30172 Convergence on gradient requested: 5.00D-04 30173 30174 XC Information 30175 -------------- 30176 Slater Exchange Functional 1.000 local 30177 VWN V Correlation Functional 1.000 local 30178 30179 Grid Information 30180 ---------------- 30181 Grid used for XC integration: medium 30182 Radial quadrature: Mura-Knowles 30183 Angular quadrature: Lebedev. 30184 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 30185 --- ---------- --------- --------- --------- 30186 Xe 1.40 123 6.0 590 30187 Grid pruning is: on 30188 Number of quadrature shells: 123 30189 Spatial weights used: Erf1 30190 30191 Convergence Information 30192 ----------------------- 30193 Convergence aids based upon iterative change in 30194 total energy or number of iterations. 30195 Levelshifting, if invoked, occurs when the 30196 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 30197 DIIS, if invoked, will attempt to extrapolate 30198 using up to (NFOCK): 10 stored Fock matrices. 30199 30200 Damping( 0%) Levelshifting(0.5) DIIS 30201 --------------- ------------------- --------------- 30202 dE on: start ASAP start 30203 dE off: 2 iters 30 iters 30 iters 30204 30205 30206 Screening Tolerance Information 30207 ------------------------------- 30208 Density screening/tol_rho: 1.00D-10 30209 AO Gaussian exp screening on grid/accAOfunc: 14 30210 CD Gaussian exp screening on grid/accCDfunc: 20 30211 XC Gaussian exp screening on grid/accXCfunc: 20 30212 Schwarz screening/accCoul: 1.00D-08 30213 30214 ================================== 30215 === Current Density Functional === 30216 ================================== 30217 30218 1.00000000 PBE (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) 30219 30220 Superposition of Atomic Density Guess 30221 ------------------------------------- 30222 30223 Sum of atomic energies: -7231.25406038 30224 30225 Non-variational initial energy 30226 ------------------------------ 30227 30228 Total energy = -7231.254059 30229 1-e energy = -9930.471514 30230 2-e energy = 2699.217456 30231 HOMO = -0.458186 30232 LUMO = 0.296206 30233 30234 Time after variat. SCF: 195.6 30235 Time prior to 1st pass: 195.6 30236 30237 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 30238 Record size in doubles = 12289 No. of grid_pts per rec = 3070 30239 Max. records in memory = 8 Max. recs in file = 253312716 30240 30241 30242 Memory utilization after 1st SCF pass: 30243 Heap Space remaining (MW): 13.00 13002926 30244 Stack Space remaining (MW): 13.11 13106904 30245 30246 convergence iter energy DeltaE RMS-Dens Diis-err time 30247 ---------------- ----- ----------------- --------- --------- --------- ------ 30248 d= 0,ls=0.0,diis 1 -7233.3929981024 -7.23D+03 1.53D-02 3.83D+00 196.0 30249 d= 0,ls=0.0,diis 2 -7233.3991566883 -6.16D-03 4.87D-03 2.94D-03 196.3 30250 d= 0,ls=0.0,diis 3 -7233.3993308490 -1.74D-04 2.14D-03 1.51D-03 196.7 30251 d= 0,ls=0.0,diis 4 -7233.3995739502 -2.43D-04 4.34D-05 3.39D-07 197.0 30252 d= 0,ls=0.0,diis 5 -7233.3995739891 -3.89D-08 7.28D-06 1.20D-08 197.3 30253 30254 30255 Total DFT energy = -7233.399573989141 30256 One electron energy = -9931.467333497001 30257 Coulomb energy = 2879.056600999249 30258 Exchange-Corr. energy = -180.988841491388 30259 Nuclear repulsion energy = 0.000000000000 30260 30261 Numeric. integr. density = 54.000000035212 30262 30263 Total iterative time = 1.7s 30264 30265 30266 30267 DFT Final Molecular Orbital Analysis 30268 ------------------------------------ 30269 30270 Vector 17 Occ=2.000000D+00 E=-5.089795D+00 30271 MO Center= 3.1D-16, 2.0D-16, 1.0D-17, r^2= 1.9D-01 30272 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30273 ----- ------------ --------------- ----- ------------ --------------- 30274 14 0.959538 1 Xe py 13 0.687864 1 Xe px 30275 11 0.590981 1 Xe py 10 0.423657 1 Xe px 30276 8 -0.173422 1 Xe py 30277 30278 Vector 18 Occ=2.000000D+00 E=-5.089795D+00 30279 MO Center= -1.1D-16, -3.3D-16, 2.7D-16, r^2= 1.9D-01 30280 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30281 ----- ------------ --------------- ----- ------------ --------------- 30282 15 1.141206 1 Xe pz 12 0.702872 1 Xe pz 30283 14 0.286402 1 Xe py 9 -0.206256 1 Xe pz 30284 11 0.176396 1 Xe py 13 -0.169465 1 Xe px 30285 30286 Vector 19 Occ=2.000000D+00 E=-2.295965D+00 30287 MO Center= -1.9D-16, -4.8D-16, -4.7D-17, r^2= 2.5D-01 30288 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30289 ----- ------------ --------------- ----- ------------ --------------- 30290 31 0.980019 1 Xe dyy 28 -0.838690 1 Xe dxx 30291 25 -0.393058 1 Xe dyy 22 0.336375 1 Xe dxx 30292 29 -0.295168 1 Xe dxy 32 -0.167960 1 Xe dyz 30293 30294 Vector 20 Occ=2.000000D+00 E=-2.295965D+00 30295 MO Center= 7.2D-17, 1.2D-16, -1.1D-16, r^2= 2.5D-01 30296 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30297 ----- ------------ --------------- ----- ------------ --------------- 30298 33 1.061178 1 Xe dzz 28 -0.635837 1 Xe dxx 30299 27 -0.425609 1 Xe dzz 31 -0.425342 1 Xe dyy 30300 22 0.255016 1 Xe dxx 32 -0.174598 1 Xe dyz 30301 25 0.170593 1 Xe dyy 30302 30303 Vector 21 Occ=2.000000D+00 E=-2.295965D+00 30304 MO Center= 2.4D-16, 2.8D-16, -3.5D-18, r^2= 2.5D-01 30305 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30306 ----- ------------ --------------- ----- ------------ --------------- 30307 30 1.489656 1 Xe dxz 32 1.015959 1 Xe dyz 30308 24 -0.597459 1 Xe dxz 26 -0.407473 1 Xe dyz 30309 29 0.396214 1 Xe dxy 23 -0.158910 1 Xe dxy 30310 28 -0.151436 1 Xe dxx 30311 30312 Vector 22 Occ=2.000000D+00 E=-2.295965D+00 30313 MO Center= -2.1D-16, 3.2D-16, -2.9D-16, r^2= 2.5D-01 30314 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30315 ----- ------------ --------------- ----- ------------ --------------- 30316 32 1.546420 1 Xe dyz 30 -1.001029 1 Xe dxz 30317 26 -0.620226 1 Xe dyz 24 0.401485 1 Xe dxz 30318 29 -0.276300 1 Xe dxy 30319 30320 Vector 23 Occ=2.000000D+00 E=-2.295965D+00 30321 MO Center= -4.0D-16, 6.4D-17, -1.6D-17, r^2= 2.5D-01 30322 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30323 ----- ------------ --------------- ----- ------------ --------------- 30324 29 1.773874 1 Xe dxy 23 -0.711451 1 Xe dxy 30325 30 -0.497834 1 Xe dxz 24 0.199668 1 Xe dxz 30326 28 -0.161235 1 Xe dxx 30327 30328 Vector 24 Occ=2.000000D+00 E=-6.650744D-01 30329 MO Center= -1.4D-15, -1.0D-15, -3.6D-16, r^2= 1.2D+00 30330 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30331 ----- ------------ --------------- ----- ------------ --------------- 30332 5 0.699013 1 Xe s 4 0.627647 1 Xe s 30333 6 -0.430154 1 Xe s 3 -0.288156 1 Xe s 30334 30335 Vector 25 Occ=2.000000D+00 E=-3.046352D-01 30336 MO Center= 1.3D-15, -3.1D-15, 3.3D-16, r^2= 1.7D+00 30337 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30338 ----- ------------ --------------- ----- ------------ --------------- 30339 18 0.858607 1 Xe pz 15 0.511459 1 Xe pz 30340 17 0.283011 1 Xe py 16 -0.258774 1 Xe px 30341 12 0.231313 1 Xe pz 21 0.218248 1 Xe pz 30342 14 0.168585 1 Xe py 13 -0.154148 1 Xe px 30343 30344 Vector 26 Occ=2.000000D+00 E=-3.046352D-01 30345 MO Center= -1.4D-15, -1.8D-16, -2.4D-15, r^2= 1.7D+00 30346 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30347 ----- ------------ --------------- ----- ------------ --------------- 30348 17 0.684295 1 Xe py 16 -0.519583 1 Xe px 30349 14 0.407624 1 Xe py 18 -0.382151 1 Xe pz 30350 13 -0.309507 1 Xe px 15 -0.227641 1 Xe pz 30351 11 0.184352 1 Xe py 20 0.173940 1 Xe py 30352 30353 Vector 27 Occ=2.000000D+00 E=-3.046352D-01 30354 MO Center= 1.2D-14, -1.5D-14, -1.5D-14, r^2= 1.7D+00 30355 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30356 ----- ------------ --------------- ----- ------------ --------------- 30357 16 0.739821 1 Xe px 17 0.579578 1 Xe py 30358 13 0.440700 1 Xe px 14 0.345245 1 Xe py 30359 10 0.199311 1 Xe px 19 0.188054 1 Xe px 30360 11 0.156141 1 Xe py 30361 30362 Vector 28 Occ=0.000000D+00 E= 1.484487D-01 30363 MO Center= -4.4D-13, -9.5D-13, 1.1D-13, r^2= 4.2D+00 30364 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30365 ----- ------------ --------------- ----- ------------ --------------- 30366 6 4.900082 1 Xe s 5 1.751689 1 Xe s 30367 34 -1.205980 1 Xe dxx 37 -1.205980 1 Xe dyy 30368 39 -1.205980 1 Xe dzz 4 0.725187 1 Xe s 30369 28 0.649735 1 Xe dxx 31 0.649735 1 Xe dyy 30370 33 0.649735 1 Xe dzz 3 -0.388935 1 Xe s 30371 30372 Vector 29 Occ=0.000000D+00 E= 1.868430D-01 30373 MO Center= -4.1D-15, -2.7D-15, -9.4D-14, r^2= 5.0D+00 30374 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30375 ----- ------------ --------------- ----- ------------ --------------- 30376 21 -1.337034 1 Xe pz 18 1.216346 1 Xe pz 30377 15 0.491172 1 Xe pz 12 0.210593 1 Xe pz 30378 30379 Vector 30 Occ=0.000000D+00 E= 1.868430D-01 30380 MO Center= -2.8D-13, 5.8D-13, 2.5D-14, r^2= 5.0D+00 30381 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30382 ----- ------------ --------------- ----- ------------ --------------- 30383 20 -1.188013 1 Xe py 17 1.080777 1 Xe py 30384 19 0.615511 1 Xe px 16 -0.559951 1 Xe px 30385 14 0.436428 1 Xe py 13 -0.226114 1 Xe px 30386 11 0.187121 1 Xe py 30387 30388 Vector 31 Occ=0.000000D+00 E= 1.868430D-01 30389 MO Center= 7.3D-13, 3.8D-13, -4.2D-14, r^2= 5.0D+00 30390 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30391 ----- ------------ --------------- ----- ------------ --------------- 30392 19 -1.187087 1 Xe px 16 1.079934 1 Xe px 30393 20 -0.617075 1 Xe py 17 0.561375 1 Xe py 30394 13 0.436088 1 Xe px 14 0.226689 1 Xe py 30395 10 0.186975 1 Xe px 30396 30397 Vector 32 Occ=0.000000D+00 E= 2.673241D-01 30398 MO Center= -4.7D-15, -7.0D-15, 1.6D-15, r^2= 1.9D+00 30399 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30400 ----- ------------ --------------- ----- ------------ --------------- 30401 34 1.038045 1 Xe dxx 39 -0.590314 1 Xe dzz 30402 37 -0.447731 1 Xe dyy 28 0.354715 1 Xe dxx 30403 36 -0.224432 1 Xe dxz 33 -0.201719 1 Xe dzz 30404 31 -0.152996 1 Xe dyy 30405 30406 Vector 33 Occ=0.000000D+00 E= 2.673241D-01 30407 MO Center= -3.9D-15, 2.2D-14, -1.0D-14, r^2= 1.9D+00 30408 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30409 ----- ------------ --------------- ----- ------------ --------------- 30410 37 0.943851 1 Xe dyy 39 -0.849273 1 Xe dzz 30411 31 0.322527 1 Xe dyy 33 -0.290209 1 Xe dzz 30412 36 -0.170544 1 Xe dxz 38 -0.152762 1 Xe dyz 30413 30414 Vector 34 Occ=0.000000D+00 E= 2.673241D-01 30415 MO Center= -3.0D-16, 4.5D-15, 1.3D-14, r^2= 1.9D+00 30416 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30417 ----- ------------ --------------- ----- ------------ --------------- 30418 36 1.469807 1 Xe dxz 35 0.860026 1 Xe dxy 30419 38 0.585914 1 Xe dyz 30 0.502255 1 Xe dxz 30420 29 0.293883 1 Xe dxy 32 0.200215 1 Xe dyz 30421 24 -0.179186 1 Xe dxz 30422 30423 Vector 35 Occ=0.000000D+00 E= 2.673241D-01 30424 MO Center= -8.7D-15, -2.1D-14, 1.6D-14, r^2= 1.9D+00 30425 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30426 ----- ------------ --------------- ----- ------------ --------------- 30427 35 1.521740 1 Xe dxy 38 -0.806945 1 Xe dyz 30428 36 -0.541126 1 Xe dxz 29 0.520001 1 Xe dxy 30429 32 -0.275745 1 Xe dyz 23 -0.185517 1 Xe dxy 30430 30 -0.184911 1 Xe dxz 30431 30432 Vector 36 Occ=0.000000D+00 E= 2.673241D-01 30433 MO Center= 7.4D-16, 5.6D-15, 1.2D-15, r^2= 1.9D+00 30434 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30435 ----- ------------ --------------- ----- ------------ --------------- 30436 38 1.511978 1 Xe dyz 36 -0.878421 1 Xe dxz 30437 32 0.516665 1 Xe dyz 35 0.488527 1 Xe dxy 30438 30 -0.300169 1 Xe dxz 26 -0.184327 1 Xe dyz 30439 29 0.166937 1 Xe dxy 30440 30441 Vector 37 Occ=0.000000D+00 E= 1.119920D+00 30442 MO Center= 1.8D-15, 3.4D-15, -1.5D-15, r^2= 2.8D+00 30443 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30444 ----- ------------ --------------- ----- ------------ --------------- 30445 6 5.859349 1 Xe s 34 -2.753382 1 Xe dxx 30446 37 -2.753382 1 Xe dyy 39 -2.753382 1 Xe dzz 30447 28 1.500544 1 Xe dxx 31 1.500544 1 Xe dyy 30448 33 1.500544 1 Xe dzz 5 -1.328545 1 Xe s 30449 4 1.241317 1 Xe s 2 -0.154111 1 Xe s 30450 30451 30452 Task times cpu: 2.1s wall: 2.1s 30453 30454 30455 NWChem Input Module 30456 ------------------- 30457 30458 30459 30460 NWChem DFT Module 30461 ----------------- 30462 30463 30464 30465 30466 Summary of "ao basis" -> "ao basis" (cartesian) 30467 ------------------------------------------------------------------------------ 30468 Tag Description Shells Functions and Types 30469 ---------------- ------------------------------ ------ --------------------- 30470 Xe user specified 14 39 6s5p3d 30471 30472 30473 Caching 1-el integrals 30474 30475 General Information 30476 ------------------- 30477 SCF calculation type: DFT 30478 Wavefunction type: closed shell. 30479 No. of atoms : 1 30480 No. of electrons : 54 30481 Alpha electrons : 27 30482 Beta electrons : 27 30483 Charge : 0 30484 Spin multiplicity: 1 30485 Use of symmetry is: off; symmetry adaption is: off 30486 Maximum number of iterations: 30 30487 AO basis - number of functions: 39 30488 number of shells: 14 30489 Convergence on energy requested: 1.00D-06 30490 Convergence on density requested: 1.00D-05 30491 Convergence on gradient requested: 5.00D-04 30492 30493 XC Information 30494 -------------- 30495 Slater Exchange Functional 1.000 local 30496 VWN V Correlation Functional 1.000 local 30497 30498 Grid Information 30499 ---------------- 30500 Grid used for XC integration: medium 30501 Radial quadrature: Mura-Knowles 30502 Angular quadrature: Lebedev. 30503 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 30504 --- ---------- --------- --------- --------- 30505 Xe 1.40 123 6.0 590 30506 Grid pruning is: on 30507 Number of quadrature shells: 123 30508 Spatial weights used: Erf1 30509 30510 Convergence Information 30511 ----------------------- 30512 Convergence aids based upon iterative change in 30513 total energy or number of iterations. 30514 Levelshifting, if invoked, occurs when the 30515 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 30516 DIIS, if invoked, will attempt to extrapolate 30517 using up to (NFOCK): 10 stored Fock matrices. 30518 30519 Damping( 0%) Levelshifting(0.5) DIIS 30520 --------------- ------------------- --------------- 30521 dE on: start ASAP start 30522 dE off: 2 iters 30 iters 30 iters 30523 30524 30525 Screening Tolerance Information 30526 ------------------------------- 30527 Density screening/tol_rho: 1.00D-10 30528 AO Gaussian exp screening on grid/accAOfunc: 14 30529 CD Gaussian exp screening on grid/accCDfunc: 20 30530 XC Gaussian exp screening on grid/accXCfunc: 20 30531 Schwarz screening/accCoul: 1.00D-08 30532 30533 ================================== 30534 === Current Density Functional === 30535 ================================== 30536 30537 1.00000000 revPBE (Y Zhang, W Yang, Phys.Rev.Lett. 80, 890 (1998) doi:10.1103/PhysRevLett.80.890) 30538 30539 Superposition of Atomic Density Guess 30540 ------------------------------------- 30541 30542 Sum of atomic energies: -7231.25406038 30543 30544 Non-variational initial energy 30545 ------------------------------ 30546 30547 Total energy = -7231.254059 30548 1-e energy = -9930.471514 30549 2-e energy = 2699.217456 30550 HOMO = -0.458186 30551 LUMO = 0.296206 30552 30553 Time after variat. SCF: 197.7 30554 Time prior to 1st pass: 197.7 30555 30556 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 30557 Record size in doubles = 12289 No. of grid_pts per rec = 3070 30558 Max. records in memory = 8 Max. recs in file = 253312716 30559 30560 30561 Memory utilization after 1st SCF pass: 30562 Heap Space remaining (MW): 13.00 13002926 30563 Stack Space remaining (MW): 13.11 13106904 30564 30565 convergence iter energy DeltaE RMS-Dens Diis-err time 30566 ---------------- ----- ----------------- --------- --------- --------- ------ 30567 d= 0,ls=0.0,diis 1 -7233.6206440732 -7.23D+03 1.55D-02 3.44D+00 198.1 30568 d= 0,ls=0.0,diis 2 -7233.6263920517 -5.75D-03 4.98D-03 2.97D-03 198.4 30569 d= 0,ls=0.0,diis 3 -7233.6265791872 -1.87D-04 2.17D-03 1.56D-03 198.7 30570 d= 0,ls=0.0,diis 4 -7233.6268285431 -2.49D-04 4.66D-05 3.58D-07 199.1 30571 d= 0,ls=0.0,diis 5 -7233.6268286011 -5.80D-08 7.08D-06 1.15D-08 199.4 30572 30573 30574 Total DFT energy = -7233.626828601141 30575 One electron energy = -9931.539231719018 30576 Coulomb energy = 2879.132140887983 30577 Exchange-Corr. energy = -181.219737770106 30578 Nuclear repulsion energy = 0.000000000000 30579 30580 Numeric. integr. density = 54.000000034838 30581 30582 Total iterative time = 1.7s 30583 30584 30585 30586 DFT Final Molecular Orbital Analysis 30587 ------------------------------------ 30588 30589 Vector 17 Occ=2.000000D+00 E=-5.089185D+00 30590 MO Center= 1.4D-16, -2.6D-16, 7.9D-17, r^2= 1.9D-01 30591 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30592 ----- ------------ --------------- ----- ------------ --------------- 30593 15 1.174144 1 Xe pz 12 0.723046 1 Xe pz 30594 9 -0.212167 1 Xe pz 14 0.186549 1 Xe py 30595 30596 Vector 18 Occ=2.000000D+00 E=-5.089185D+00 30597 MO Center= -1.7D-16, -4.2D-16, -1.3D-16, r^2= 1.9D-01 30598 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30599 ----- ------------ --------------- ----- ------------ --------------- 30600 13 1.188866 1 Xe px 10 0.732112 1 Xe px 30601 7 -0.214827 1 Xe px 30602 30603 Vector 19 Occ=2.000000D+00 E=-2.294246D+00 30604 MO Center= -9.0D-20, 1.4D-17, -3.2D-17, r^2= 2.5D-01 30605 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30606 ----- ------------ --------------- ----- ------------ --------------- 30607 32 1.860817 1 Xe dyz 26 -0.746216 1 Xe dyz 30608 30609 Vector 20 Occ=2.000000D+00 E=-2.294246D+00 30610 MO Center= 1.8D-18, 3.8D-16, -4.9D-16, r^2= 2.5D-01 30611 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30612 ----- ------------ --------------- ----- ------------ --------------- 30613 33 -0.933608 1 Xe dzz 31 0.927176 1 Xe dyy 30614 27 0.374391 1 Xe dzz 25 -0.371811 1 Xe dyy 30615 30616 Vector 21 Occ=2.000000D+00 E=-2.294246D+00 30617 MO Center= -1.9D-16, 2.4D-16, -5.0D-18, r^2= 2.5D-01 30618 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30619 ----- ------------ --------------- ----- ------------ --------------- 30620 29 1.866048 1 Xe dxy 23 -0.748313 1 Xe dxy 30621 30622 Vector 22 Occ=2.000000D+00 E=-2.294246D+00 30623 MO Center= 1.1D-16, 3.5D-18, 1.8D-16, r^2= 2.5D-01 30624 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30625 ----- ------------ --------------- ----- ------------ --------------- 30626 30 1.866050 1 Xe dxz 24 -0.748314 1 Xe dxz 30627 30628 Vector 23 Occ=2.000000D+00 E=-2.294246D+00 30629 MO Center= -2.9D-16, 1.6D-16, 1.4D-16, r^2= 2.5D-01 30630 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30631 ----- ------------ --------------- ----- ------------ --------------- 30632 28 1.077524 1 Xe dxx 31 -0.544341 1 Xe dyy 30633 33 -0.533183 1 Xe dzz 22 -0.432103 1 Xe dxx 30634 25 0.218289 1 Xe dyy 27 0.213814 1 Xe dzz 30635 30636 Vector 24 Occ=2.000000D+00 E=-6.631367D-01 30637 MO Center= -3.0D-14, 5.4D-16, -1.2D-16, r^2= 1.2D+00 30638 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30639 ----- ------------ --------------- ----- ------------ --------------- 30640 5 0.698202 1 Xe s 4 0.625425 1 Xe s 30641 6 -0.421568 1 Xe s 3 -0.287621 1 Xe s 30642 30643 Vector 25 Occ=2.000000D+00 E=-3.032100D-01 30644 MO Center= 1.1D-14, 2.6D-14, 2.9D-14, r^2= 1.7D+00 30645 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30646 ----- ------------ --------------- ----- ------------ --------------- 30647 17 0.919387 1 Xe py 14 0.547268 1 Xe py 30648 11 0.247442 1 Xe py 20 0.232166 1 Xe py 30649 18 -0.202908 1 Xe pz 30650 30651 Vector 26 Occ=2.000000D+00 E=-3.032100D-01 30652 MO Center= -1.7D-15, -1.0D-14, 5.7D-15, r^2= 1.7D+00 30653 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30654 ----- ------------ --------------- ----- ------------ --------------- 30655 18 0.919387 1 Xe pz 15 0.547268 1 Xe pz 30656 12 0.247442 1 Xe pz 21 0.232166 1 Xe pz 30657 17 0.202908 1 Xe py 30658 30659 Vector 27 Occ=2.000000D+00 E=-3.032100D-01 30660 MO Center= -2.3D-13, -6.2D-16, -1.0D-16, r^2= 1.7D+00 30661 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30662 ----- ------------ --------------- ----- ------------ --------------- 30663 16 0.941512 1 Xe px 13 0.560437 1 Xe px 30664 10 0.253396 1 Xe px 19 0.237753 1 Xe px 30665 30666 Vector 28 Occ=0.000000D+00 E= 1.537581D-01 30667 MO Center= -4.7D-11, 1.2D-14, 6.6D-14, r^2= 4.2D+00 30668 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30669 ----- ------------ --------------- ----- ------------ --------------- 30670 6 4.898105 1 Xe s 5 1.752258 1 Xe s 30671 34 -1.205062 1 Xe dxx 37 -1.205062 1 Xe dyy 30672 39 -1.205062 1 Xe dzz 4 0.724562 1 Xe s 30673 28 0.649148 1 Xe dxx 31 0.649148 1 Xe dyy 30674 33 0.649148 1 Xe dzz 3 -0.388889 1 Xe s 30675 30676 Vector 29 Occ=0.000000D+00 E= 1.897801D-01 30677 MO Center= -3.0D-14, -1.2D-14, -3.5D-15, r^2= 5.0D+00 30678 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30679 ----- ------------ --------------- ----- ------------ --------------- 30680 20 1.336914 1 Xe py 17 -1.215137 1 Xe py 30681 14 -0.490380 1 Xe py 11 -0.210194 1 Xe py 30682 30683 Vector 30 Occ=0.000000D+00 E= 1.897801D-01 30684 MO Center= -2.3D-14, 3.4D-14, -9.3D-14, r^2= 5.0D+00 30685 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30686 ----- ------------ --------------- ----- ------------ --------------- 30687 21 1.336914 1 Xe pz 18 -1.215137 1 Xe pz 30688 15 -0.490380 1 Xe pz 12 -0.210194 1 Xe pz 30689 30690 Vector 31 Occ=0.000000D+00 E= 1.897801D-01 30691 MO Center= 4.6D-11, 1.9D-14, 2.8D-15, r^2= 5.0D+00 30692 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30693 ----- ------------ --------------- ----- ------------ --------------- 30694 19 1.339079 1 Xe px 16 -1.217105 1 Xe px 30695 13 -0.491174 1 Xe px 10 -0.210534 1 Xe px 30696 30697 Vector 32 Occ=0.000000D+00 E= 2.674803D-01 30698 MO Center= -8.9D-17, -4.0D-14, 1.7D-14, r^2= 1.9D+00 30699 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30700 ----- ------------ --------------- ----- ------------ --------------- 30701 37 0.825254 1 Xe dyy 39 -0.823913 1 Xe dzz 30702 38 0.764470 1 Xe dyz 31 0.281885 1 Xe dyy 30703 33 -0.281427 1 Xe dzz 32 0.261123 1 Xe dyz 30704 30705 Vector 33 Occ=0.000000D+00 E= 2.674803D-01 30706 MO Center= 7.9D-18, -4.9D-15, -1.2D-14, r^2= 1.9D+00 30707 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30708 ----- ------------ --------------- ----- ------------ --------------- 30709 38 1.649176 1 Xe dyz 32 0.563315 1 Xe dyz 30710 37 -0.381435 1 Xe dyy 39 0.383055 1 Xe dzz 30711 26 -0.200934 1 Xe dyz 30712 30713 Vector 34 Occ=0.000000D+00 E= 2.674803D-01 30714 MO Center= 1.9D-14, -1.8D-14, 4.4D-16, r^2= 1.9D+00 30715 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30716 ----- ------------ --------------- ----- ------------ --------------- 30717 35 1.816785 1 Xe dxy 29 0.620566 1 Xe dxy 30718 23 -0.221356 1 Xe dxy 30719 30720 Vector 35 Occ=0.000000D+00 E= 2.674803D-01 30721 MO Center= 2.5D-14, -1.6D-16, -3.6D-15, r^2= 1.9D+00 30722 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30723 ----- ------------ --------------- ----- ------------ --------------- 30724 36 1.816749 1 Xe dxz 30 0.620554 1 Xe dxz 30725 24 -0.221351 1 Xe dxz 30726 30727 Vector 36 Occ=0.000000D+00 E= 2.674803D-01 30728 MO Center= 5.1D-14, -5.0D-15, -7.3D-15, r^2= 1.9D+00 30729 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30730 ----- ------------ --------------- ----- ------------ --------------- 30731 34 1.049417 1 Xe dxx 37 -0.524267 1 Xe dyy 30732 39 -0.525150 1 Xe dzz 28 0.358453 1 Xe dxx 30733 31 -0.179076 1 Xe dyy 33 -0.179378 1 Xe dzz 30734 30735 Vector 37 Occ=0.000000D+00 E= 1.122242D+00 30736 MO Center= 8.9D-13, -4.7D-16, -5.3D-16, r^2= 2.8D+00 30737 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30738 ----- ------------ --------------- ----- ------------ --------------- 30739 6 5.862328 1 Xe s 34 -2.754184 1 Xe dxx 30740 37 -2.754184 1 Xe dyy 39 -2.754184 1 Xe dzz 30741 28 1.502238 1 Xe dxx 31 1.502238 1 Xe dyy 30742 33 1.502238 1 Xe dzz 5 -1.330270 1 Xe s 30743 4 1.243370 1 Xe s 2 -0.154193 1 Xe s 30744 30745 30746 Task times cpu: 2.1s wall: 2.1s 30747 30748 30749 NWChem Input Module 30750 ------------------- 30751 30752 30753 30754 NWChem DFT Module 30755 ----------------- 30756 30757 30758 30759 30760 Summary of "ao basis" -> "ao basis" (cartesian) 30761 ------------------------------------------------------------------------------ 30762 Tag Description Shells Functions and Types 30763 ---------------- ------------------------------ ------ --------------------- 30764 Xe user specified 14 39 6s5p3d 30765 30766 30767 Caching 1-el integrals 30768 30769 General Information 30770 ------------------- 30771 SCF calculation type: DFT 30772 Wavefunction type: closed shell. 30773 No. of atoms : 1 30774 No. of electrons : 54 30775 Alpha electrons : 27 30776 Beta electrons : 27 30777 Charge : 0 30778 Spin multiplicity: 1 30779 Use of symmetry is: off; symmetry adaption is: off 30780 Maximum number of iterations: 30 30781 AO basis - number of functions: 39 30782 number of shells: 14 30783 Convergence on energy requested: 1.00D-06 30784 Convergence on density requested: 1.00D-05 30785 Convergence on gradient requested: 5.00D-04 30786 30787 XC Information 30788 -------------- 30789 Slater Exchange Functional 1.000 local 30790 VWN V Correlation Functional 1.000 local 30791 30792 Grid Information 30793 ---------------- 30794 Grid used for XC integration: medium 30795 Radial quadrature: Mura-Knowles 30796 Angular quadrature: Lebedev. 30797 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 30798 --- ---------- --------- --------- --------- 30799 Xe 1.40 123 6.0 590 30800 Grid pruning is: on 30801 Number of quadrature shells: 123 30802 Spatial weights used: Erf1 30803 30804 Convergence Information 30805 ----------------------- 30806 Convergence aids based upon iterative change in 30807 total energy or number of iterations. 30808 Levelshifting, if invoked, occurs when the 30809 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 30810 DIIS, if invoked, will attempt to extrapolate 30811 using up to (NFOCK): 10 stored Fock matrices. 30812 30813 Damping( 0%) Levelshifting(0.5) DIIS 30814 --------------- ------------------- --------------- 30815 dE on: start ASAP start 30816 dE off: 2 iters 30 iters 30 iters 30817 30818 30819 Screening Tolerance Information 30820 ------------------------------- 30821 Density screening/tol_rho: 1.00D-10 30822 AO Gaussian exp screening on grid/accAOfunc: 14 30823 CD Gaussian exp screening on grid/accCDfunc: 20 30824 XC Gaussian exp screening on grid/accXCfunc: 20 30825 Schwarz screening/accCoul: 1.00D-08 30826 30827 ================================== 30828 === Current Density Functional === 30829 ================================== 30830 30831 1.00000000 RPBE (B Hammer, LB Hanssen, JK Norskov, Phys.Rev.B 59, 7413 (1999) doi:10.1103/PhysRevB.59.7413) 30832 30833 Superposition of Atomic Density Guess 30834 ------------------------------------- 30835 30836 Sum of atomic energies: -7231.25406038 30837 30838 Non-variational initial energy 30839 ------------------------------ 30840 30841 Total energy = -7231.254059 30842 1-e energy = -9930.471514 30843 2-e energy = 2699.217456 30844 HOMO = -0.458186 30845 LUMO = 0.296206 30846 30847 Time after variat. SCF: 199.8 30848 Time prior to 1st pass: 199.8 30849 30850 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 30851 Record size in doubles = 12289 No. of grid_pts per rec = 3070 30852 Max. records in memory = 8 Max. recs in file = 253312716 30853 30854 30855 Memory utilization after 1st SCF pass: 30856 Heap Space remaining (MW): 13.00 13002926 30857 Stack Space remaining (MW): 13.11 13106904 30858 30859 convergence iter energy DeltaE RMS-Dens Diis-err time 30860 ---------------- ----- ----------------- --------- --------- --------- ------ 30861 d= 0,ls=0.0,diis 1 -7233.7088086086 -7.23D+03 1.52D-02 3.29D+00 200.1 30862 d= 0,ls=0.0,diis 2 -7233.7143884039 -5.58D-03 4.81D-03 2.74D-03 200.5 30863 d= 0,ls=0.0,diis 3 -7233.7145501308 -1.62D-04 2.12D-03 1.46D-03 200.8 30864 d= 0,ls=0.0,diis 4 -7233.7147868694 -2.37D-04 4.14D-05 2.96D-07 201.1 30865 d= 0,ls=0.0,diis 5 -7233.7147869082 -3.88D-08 7.12D-06 1.15D-08 201.5 30866 30867 30868 Total DFT energy = -7233.714786908235 30869 One electron energy = -9931.475800747621 30870 Coulomb energy = 2879.067582937298 30871 Exchange-Corr. energy = -181.306569097911 30872 Nuclear repulsion energy = 0.000000000000 30873 30874 Numeric. integr. density = 54.000000035198 30875 30876 Total iterative time = 1.7s 30877 30878 30879 30880 DFT Final Molecular Orbital Analysis 30881 ------------------------------------ 30882 30883 Vector 17 Occ=2.000000D+00 E=-5.090676D+00 30884 MO Center= 2.1D-18, 6.6D-16, 1.5D-17, r^2= 1.9D-01 30885 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30886 ----- ------------ --------------- ----- ------------ --------------- 30887 14 1.048291 1 Xe py 11 0.645502 1 Xe py 30888 13 0.525594 1 Xe px 10 0.323643 1 Xe px 30889 15 0.196080 1 Xe pz 8 -0.189409 1 Xe py 30890 30891 Vector 18 Occ=2.000000D+00 E=-5.090676D+00 30892 MO Center= 4.9D-17, -1.1D-16, 7.8D-17, r^2= 1.9D-01 30893 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30894 ----- ------------ --------------- ----- ------------ --------------- 30895 15 1.166863 1 Xe pz 12 0.718515 1 Xe pz 30896 14 -0.227398 1 Xe py 9 -0.210833 1 Xe pz 30897 30898 Vector 19 Occ=2.000000D+00 E=-2.295252D+00 30899 MO Center= 1.7D-16, 1.4D-17, 3.0D-16, r^2= 2.5D-01 30900 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30901 ----- ------------ --------------- ----- ------------ --------------- 30902 33 1.075130 1 Xe dzz 28 -0.558238 1 Xe dxx 30903 31 -0.516892 1 Xe dyy 27 -0.431117 1 Xe dzz 30904 22 0.223848 1 Xe dxx 25 0.207269 1 Xe dyy 30905 30906 Vector 20 Occ=2.000000D+00 E=-2.295252D+00 30907 MO Center= -3.3D-17, -1.5D-16, 1.9D-17, r^2= 2.5D-01 30908 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30909 ----- ------------ --------------- ----- ------------ --------------- 30910 31 -0.926401 1 Xe dyy 28 0.905603 1 Xe dxx 30911 25 0.371478 1 Xe dyy 22 -0.363138 1 Xe dxx 30912 32 0.275268 1 Xe dyz 29 -0.205351 1 Xe dxy 30913 30914 Vector 21 Occ=2.000000D+00 E=-2.295252D+00 30915 MO Center= 3.1D-17, -1.4D-16, -9.7D-17, r^2= 2.5D-01 30916 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30917 ----- ------------ --------------- ----- ------------ --------------- 30918 32 1.631636 1 Xe dyz 29 -0.840402 1 Xe dxy 30919 26 -0.654270 1 Xe dyz 23 0.336993 1 Xe dxy 30920 31 0.174380 1 Xe dyy 28 -0.163494 1 Xe dxx 30921 30922 Vector 22 Occ=2.000000D+00 E=-2.295252D+00 30923 MO Center= -1.2D-16, 9.6D-17, -7.9D-17, r^2= 2.5D-01 30924 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30925 ----- ------------ --------------- ----- ------------ --------------- 30926 29 1.646265 1 Xe dxy 32 0.859438 1 Xe dyz 30927 23 -0.660136 1 Xe dxy 26 -0.344626 1 Xe dyz 30928 30 -0.161616 1 Xe dxz 30929 30930 Vector 23 Occ=2.000000D+00 E=-2.295252D+00 30931 MO Center= -1.5D-16, 9.5D-18, 2.4D-16, r^2= 2.5D-01 30932 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30933 ----- ------------ --------------- ----- ------------ --------------- 30934 30 1.854734 1 Xe dxz 24 -0.743730 1 Xe dxz 30935 30936 Vector 24 Occ=2.000000D+00 E=-6.632718D-01 30937 MO Center= 2.2D-15, 3.9D-15, 5.7D-15, r^2= 1.2D+00 30938 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30939 ----- ------------ --------------- ----- ------------ --------------- 30940 5 0.699371 1 Xe s 4 0.622973 1 Xe s 30941 6 -0.420606 1 Xe s 3 -0.287486 1 Xe s 30942 30943 Vector 25 Occ=2.000000D+00 E=-3.034419D-01 30944 MO Center= -1.3D-14, -1.8D-14, -9.0D-15, r^2= 1.7D+00 30945 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30946 ----- ------------ --------------- ----- ------------ --------------- 30947 16 0.730038 1 Xe px 18 -0.588269 1 Xe pz 30948 13 0.434653 1 Xe px 15 -0.350246 1 Xe pz 30949 10 0.196512 1 Xe px 19 0.185518 1 Xe px 30950 12 -0.158351 1 Xe pz 30951 30952 Vector 26 Occ=2.000000D+00 E=-3.034419D-01 30953 MO Center= -1.2D-15, 6.2D-15, -1.0D-15, r^2= 1.7D+00 30954 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30955 ----- ------------ --------------- ----- ------------ --------------- 30956 18 0.676539 1 Xe pz 16 0.575985 1 Xe px 30957 15 0.402801 1 Xe pz 13 0.342933 1 Xe px 30958 17 -0.308039 1 Xe py 14 -0.183402 1 Xe py 30959 12 0.182111 1 Xe pz 21 0.171923 1 Xe pz 30960 10 0.155044 1 Xe px 30961 30962 Vector 27 Occ=2.000000D+00 E=-3.034419D-01 30963 MO Center= -8.0D-16, -3.9D-15, 1.8D-16, r^2= 1.7D+00 30964 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30965 ----- ------------ --------------- ----- ------------ --------------- 30966 17 0.885510 1 Xe py 14 0.527219 1 Xe py 30967 18 0.283878 1 Xe pz 11 0.238362 1 Xe py 30968 20 0.225026 1 Xe py 15 0.169016 1 Xe pz 30969 30970 Vector 28 Occ=0.000000D+00 E= 1.522524D-01 30971 MO Center= 2.7D-13, -4.3D-13, -2.3D-13, r^2= 4.2D+00 30972 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30973 ----- ------------ --------------- ----- ------------ --------------- 30974 6 4.921142 1 Xe s 5 1.743985 1 Xe s 30975 34 -1.216238 1 Xe dxx 37 -1.216238 1 Xe dyy 30976 39 -1.216238 1 Xe dzz 4 0.737337 1 Xe s 30977 28 0.659154 1 Xe dxx 31 0.659154 1 Xe dyy 30978 33 0.659154 1 Xe dzz 3 -0.388802 1 Xe s 30979 30980 Vector 29 Occ=0.000000D+00 E= 1.862008D-01 30981 MO Center= -2.8D-13, 2.9D-13, 3.2D-13, r^2= 5.0D+00 30982 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30983 ----- ------------ --------------- ----- ------------ --------------- 30984 21 -0.849850 1 Xe pz 18 0.773109 1 Xe pz 30985 20 -0.764257 1 Xe py 17 0.695246 1 Xe py 30986 19 0.697292 1 Xe px 16 -0.634327 1 Xe px 30987 15 0.312060 1 Xe pz 14 0.280631 1 Xe py 30988 13 -0.256041 1 Xe px 30989 30990 Vector 30 Occ=0.000000D+00 E= 1.862008D-01 30991 MO Center= 8.9D-14, 1.0D-13, -2.6D-14, r^2= 5.0D+00 30992 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30993 ----- ------------ --------------- ----- ------------ --------------- 30994 20 -1.041519 1 Xe py 17 0.947471 1 Xe py 30995 19 -0.790443 1 Xe px 16 0.719067 1 Xe px 30996 14 0.382440 1 Xe py 13 0.290246 1 Xe px 30997 21 0.288074 1 Xe pz 18 -0.262061 1 Xe pz 30998 11 0.163920 1 Xe py 30999 31000 Vector 31 Occ=0.000000D+00 E= 1.862008D-01 31001 MO Center= -5.8D-14, 3.0D-14, -8.8D-14, r^2= 5.0D+00 31002 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31003 ----- ------------ --------------- ----- ------------ --------------- 31004 21 -0.993639 1 Xe pz 18 0.903914 1 Xe pz 31005 19 -0.825551 1 Xe px 16 0.751004 1 Xe px 31006 15 0.364858 1 Xe pz 20 0.351706 1 Xe py 31007 17 -0.319948 1 Xe py 13 0.303137 1 Xe px 31008 12 0.156384 1 Xe pz 31009 31010 Vector 32 Occ=0.000000D+00 E= 2.674085D-01 31011 MO Center= 6.6D-16, 1.8D-15, 4.0D-14, r^2= 1.9D+00 31012 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31013 ----- ------------ --------------- ----- ------------ --------------- 31014 39 -0.906082 1 Xe dzz 35 0.849410 1 Xe dxy 31015 34 0.623907 1 Xe dxx 33 -0.309399 1 Xe dzz 31016 29 0.290047 1 Xe dxy 37 0.282175 1 Xe dyy 31017 28 0.213045 1 Xe dxx 31018 31019 Vector 33 Occ=0.000000D+00 E= 2.674085D-01 31020 MO Center= -4.0D-15, 2.8D-15, -1.1D-15, r^2= 1.9D+00 31021 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31022 ----- ------------ --------------- ----- ------------ --------------- 31023 37 0.969733 1 Xe dyy 34 -0.812418 1 Xe dxx 31024 31 0.331134 1 Xe dyy 28 -0.277415 1 Xe dxx 31025 35 0.212207 1 Xe dxy 39 -0.157315 1 Xe dzz 31026 31027 Vector 34 Occ=0.000000D+00 E= 2.674085D-01 31028 MO Center= 3.2D-15, -3.5D-16, -7.5D-16, r^2= 1.9D+00 31029 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31030 ----- ------------ --------------- ----- ------------ --------------- 31031 36 1.809993 1 Xe dxz 30 0.618056 1 Xe dxz 31032 24 -0.220440 1 Xe dxz 31033 31034 Vector 35 Occ=0.000000D+00 E= 2.674085D-01 31035 MO Center= -5.9D-15, 8.1D-15, -7.9D-15, r^2= 1.9D+00 31036 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31037 ----- ------------ --------------- ----- ------------ --------------- 31038 35 1.590595 1 Xe dxy 29 0.543138 1 Xe dxy 31039 39 0.505263 1 Xe dzz 37 -0.280009 1 Xe dyy 31040 34 -0.225254 1 Xe dxx 23 -0.193719 1 Xe dxy 31041 33 0.172531 1 Xe dzz 31042 31043 Vector 36 Occ=0.000000D+00 E= 2.674085D-01 31044 MO Center= -8.9D-17, -1.3D-15, 5.0D-16, r^2= 1.9D+00 31045 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31046 ----- ------------ --------------- ----- ------------ --------------- 31047 38 1.810427 1 Xe dyz 32 0.618204 1 Xe dyz 31048 26 -0.220493 1 Xe dyz 31049 31050 Vector 37 Occ=0.000000D+00 E= 1.119668D+00 31051 MO Center= -1.1D-15, 1.6D-15, -2.9D-16, r^2= 2.8D+00 31052 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31053 ----- ------------ --------------- ----- ------------ --------------- 31054 6 5.846281 1 Xe s 34 -2.750790 1 Xe dxx 31055 37 -2.750790 1 Xe dyy 39 -2.750790 1 Xe dzz 31056 28 1.503097 1 Xe dxx 31 1.503097 1 Xe dyy 31057 33 1.503097 1 Xe dzz 5 -1.338940 1 Xe s 31058 4 1.246575 1 Xe s 2 -0.154075 1 Xe s 31059 31060 31061 Task times cpu: 2.1s wall: 2.1s 31062 31063 31064 NWChem Input Module 31065 ------------------- 31066 31067 31068 31069 NWChem DFT Module 31070 ----------------- 31071 31072 31073 31074 31075 Summary of "ao basis" -> "ao basis" (cartesian) 31076 ------------------------------------------------------------------------------ 31077 Tag Description Shells Functions and Types 31078 ---------------- ------------------------------ ------ --------------------- 31079 Xe user specified 14 39 6s5p3d 31080 31081 31082 Caching 1-el integrals 31083 31084 General Information 31085 ------------------- 31086 SCF calculation type: DFT 31087 Wavefunction type: closed shell. 31088 No. of atoms : 1 31089 No. of electrons : 54 31090 Alpha electrons : 27 31091 Beta electrons : 27 31092 Charge : 0 31093 Spin multiplicity: 1 31094 Use of symmetry is: off; symmetry adaption is: off 31095 Maximum number of iterations: 30 31096 AO basis - number of functions: 39 31097 number of shells: 14 31098 Convergence on energy requested: 1.00D-06 31099 Convergence on density requested: 1.00D-05 31100 Convergence on gradient requested: 5.00D-04 31101 31102 XC Information 31103 -------------- 31104 Slater Exchange Functional 1.000 local 31105 VWN V Correlation Functional 1.000 local 31106 31107 Grid Information 31108 ---------------- 31109 Grid used for XC integration: medium 31110 Radial quadrature: Mura-Knowles 31111 Angular quadrature: Lebedev. 31112 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 31113 --- ---------- --------- --------- --------- 31114 Xe 1.40 123 6.0 590 31115 Grid pruning is: on 31116 Number of quadrature shells: 123 31117 Spatial weights used: Erf1 31118 31119 Convergence Information 31120 ----------------------- 31121 Convergence aids based upon iterative change in 31122 total energy or number of iterations. 31123 Levelshifting, if invoked, occurs when the 31124 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 31125 DIIS, if invoked, will attempt to extrapolate 31126 using up to (NFOCK): 10 stored Fock matrices. 31127 31128 Damping( 0%) Levelshifting(0.5) DIIS 31129 --------------- ------------------- --------------- 31130 dE on: start ASAP start 31131 dE off: 2 iters 30 iters 30 iters 31132 31133 31134 Screening Tolerance Information 31135 ------------------------------- 31136 Density screening/tol_rho: 1.00D-10 31137 AO Gaussian exp screening on grid/accAOfunc: 14 31138 CD Gaussian exp screening on grid/accCDfunc: 20 31139 XC Gaussian exp screening on grid/accXCfunc: 20 31140 Schwarz screening/accCoul: 1.00D-08 31141 31142 ================================== 31143 === Current Density Functional === 31144 ================================== 31145 31146 1.00000000 PBEOP (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 111, 5656 (1999) doi:10.1063/1.479954) 31147 31148 Superposition of Atomic Density Guess 31149 ------------------------------------- 31150 31151 Sum of atomic energies: -7231.25406038 31152 31153 Non-variational initial energy 31154 ------------------------------ 31155 31156 Total energy = -7231.254059 31157 1-e energy = -9930.471514 31158 2-e energy = 2699.217456 31159 HOMO = -0.458186 31160 LUMO = 0.296206 31161 31162 Time after variat. SCF: 201.9 31163 Time prior to 1st pass: 201.9 31164 31165 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 31166 Record size in doubles = 12289 No. of grid_pts per rec = 3070 31167 Max. records in memory = 8 Max. recs in file = 253312716 31168 31169 31170 Memory utilization after 1st SCF pass: 31171 Heap Space remaining (MW): 13.00 13002926 31172 Stack Space remaining (MW): 13.11 13106904 31173 31174 convergence iter energy DeltaE RMS-Dens Diis-err time 31175 ---------------- ----- ----------------- --------- --------- --------- ------ 31176 d= 0,ls=0.0,diis 1 -7233.1382945006 -7.23D+03 1.47D-02 3.92D+00 202.2 31177 d= 0,ls=0.0,diis 2 -7233.1449525302 -6.66D-03 4.06D-03 2.30D-03 202.5 31178 d= 0,ls=0.0,diis 3 -7233.1450524855 -1.00D-04 1.88D-03 1.08D-03 202.9 31179 d= 0,ls=0.0,diis 4 -7233.1452337229 -1.81D-04 4.42D-05 8.79D-07 203.2 31180 d= 0,ls=0.0,diis 5 -7233.1452337605 -3.76D-08 8.32D-06 1.53D-08 203.5 31181 31182 31183 Total DFT energy = -7233.145233760517 31184 One electron energy = -9931.148706218206 31185 Coulomb energy = 2878.727775038498 31186 Exchange-Corr. energy = -180.724302580810 31187 Nuclear repulsion energy = 0.000000000000 31188 31189 Numeric. integr. density = 54.000000036566 31190 31191 Total iterative time = 1.6s 31192 31193 31194 31195 DFT Final Molecular Orbital Analysis 31196 ------------------------------------ 31197 31198 Vector 17 Occ=2.000000D+00 E=-5.076468D+00 31199 MO Center= 2.8D-16, -3.0D-16, 5.3D-16, r^2= 1.9D-01 31200 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31201 ----- ------------ --------------- ----- ------------ --------------- 31202 15 1.159930 1 Xe pz 12 0.714614 1 Xe pz 31203 13 -0.254278 1 Xe px 9 -0.209720 1 Xe pz 31204 10 -0.156657 1 Xe px 31205 31206 Vector 18 Occ=2.000000D+00 E=-5.076468D+00 31207 MO Center= -5.7D-16, -6.9D-17, 5.8D-16, r^2= 1.9D-01 31208 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31209 ----- ------------ --------------- ----- ------------ --------------- 31210 13 1.134537 1 Xe px 10 0.698969 1 Xe px 31211 14 0.261676 1 Xe py 15 0.238063 1 Xe pz 31212 7 -0.205129 1 Xe px 11 0.161214 1 Xe py 31213 31214 Vector 19 Occ=2.000000D+00 E=-2.285062D+00 31215 MO Center= 3.1D-16, -5.4D-16, -1.0D-16, r^2= 2.5D-01 31216 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31217 ----- ------------ --------------- ----- ------------ --------------- 31218 29 1.746512 1 Xe dxy 23 -0.700612 1 Xe dxy 31219 30 0.359140 1 Xe dxz 33 -0.273724 1 Xe dzz 31220 28 0.250604 1 Xe dxx 32 -0.161949 1 Xe dyz 31221 31222 Vector 20 Occ=2.000000D+00 E=-2.285062D+00 31223 MO Center= 6.6D-17, -1.2D-16, -8.4D-16, r^2= 2.5D-01 31224 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31225 ----- ------------ --------------- ----- ------------ --------------- 31226 33 0.996401 1 Xe dzz 28 -0.731580 1 Xe dxx 31227 29 0.526891 1 Xe dxy 27 -0.399705 1 Xe dzz 31228 22 0.293473 1 Xe dxx 31 -0.264821 1 Xe dyy 31229 23 -0.211362 1 Xe dxy 31230 31231 Vector 21 Occ=2.000000D+00 E=-2.285062D+00 31232 MO Center= 7.9D-18, 1.6D-16, 4.9D-17, r^2= 2.5D-01 31233 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31234 ----- ------------ --------------- ----- ------------ --------------- 31235 32 1.686040 1 Xe dyz 26 -0.676353 1 Xe dyz 31236 30 -0.528662 1 Xe dxz 31 -0.291212 1 Xe dyy 31237 28 0.273566 1 Xe dxx 24 0.212072 1 Xe dxz 31238 29 0.199786 1 Xe dxy 31239 31240 Vector 22 Occ=2.000000D+00 E=-2.285062D+00 31241 MO Center= 2.8D-16, -2.6D-16, -1.4D-16, r^2= 2.5D-01 31242 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31243 ----- ------------ --------------- ----- ------------ --------------- 31244 31 0.952444 1 Xe dyy 32 0.671083 1 Xe dyz 31245 28 -0.666288 1 Xe dxx 30 0.403292 1 Xe dxz 31246 25 -0.382072 1 Xe dyy 33 -0.286156 1 Xe dzz 31247 26 -0.269204 1 Xe dyz 22 0.267281 1 Xe dxx 31248 24 -0.161780 1 Xe dxz 31249 31250 Vector 23 Occ=2.000000D+00 E=-2.285062D+00 31251 MO Center= -1.7D-16, 1.4D-16, -2.7D-16, r^2= 2.5D-01 31252 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31253 ----- ------------ --------------- ----- ------------ --------------- 31254 30 1.705512 1 Xe dxz 24 -0.684165 1 Xe dxz 31255 32 0.395941 1 Xe dyz 29 -0.333336 1 Xe dxy 31256 31 -0.313145 1 Xe dyy 28 0.209497 1 Xe dxx 31257 26 -0.158831 1 Xe dyz 31258 31259 Vector 24 Occ=2.000000D+00 E=-6.565020D-01 31260 MO Center= 1.3D-15, 1.0D-15, 1.1D-15, r^2= 1.2D+00 31261 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31262 ----- ------------ --------------- ----- ------------ --------------- 31263 5 0.701847 1 Xe s 4 0.628150 1 Xe s 31264 6 -0.442354 1 Xe s 3 -0.288766 1 Xe s 31265 31266 Vector 25 Occ=2.000000D+00 E=-2.953369D-01 31267 MO Center= 1.2D-15, -5.0D-15, 1.6D-16, r^2= 1.8D+00 31268 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31269 ----- ------------ --------------- ----- ------------ --------------- 31270 17 0.933025 1 Xe py 14 0.556994 1 Xe py 31271 11 0.252060 1 Xe py 20 0.242752 1 Xe py 31272 31273 Vector 26 Occ=2.000000D+00 E=-2.953369D-01 31274 MO Center= -8.6D-16, -4.7D-15, -9.7D-16, r^2= 1.8D+00 31275 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31276 ----- ------------ --------------- ----- ------------ --------------- 31277 16 0.849846 1 Xe px 13 0.507338 1 Xe px 31278 18 0.392028 1 Xe pz 15 0.234032 1 Xe pz 31279 10 0.229589 1 Xe px 19 0.221111 1 Xe px 31280 31281 Vector 27 Occ=2.000000D+00 E=-2.953369D-01 31282 MO Center= 4.3D-15, 6.7D-15, -2.4D-15, r^2= 1.8D+00 31283 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31284 ----- ------------ --------------- ----- ------------ --------------- 31285 18 0.846722 1 Xe pz 15 0.505473 1 Xe pz 31286 16 -0.392625 1 Xe px 13 -0.234388 1 Xe px 31287 12 0.228745 1 Xe pz 21 0.220298 1 Xe pz 31288 31289 Vector 28 Occ=0.000000D+00 E= 1.508368D-01 31290 MO Center= 3.7D-14, 5.9D-15, 1.3D-14, r^2= 4.2D+00 31291 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31292 ----- ------------ --------------- ----- ------------ --------------- 31293 6 4.924392 1 Xe s 5 1.743165 1 Xe s 31294 34 -1.217692 1 Xe dxx 37 -1.217692 1 Xe dyy 31295 39 -1.217692 1 Xe dzz 4 0.737856 1 Xe s 31296 28 0.659815 1 Xe dxx 31 0.659815 1 Xe dyy 31297 33 0.659815 1 Xe dzz 3 -0.388832 1 Xe s 31298 31299 Vector 29 Occ=0.000000D+00 E= 1.877143D-01 31300 MO Center= 3.9D-15, -8.4D-15, -5.5D-15, r^2= 5.0D+00 31301 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31302 ----- ------------ --------------- ----- ------------ --------------- 31303 21 -1.213093 1 Xe pz 18 1.107165 1 Xe pz 31304 20 -0.558057 1 Xe py 17 0.509327 1 Xe py 31305 15 0.447907 1 Xe pz 14 0.206050 1 Xe py 31306 12 0.192168 1 Xe pz 31307 31308 Vector 30 Occ=0.000000D+00 E= 1.877143D-01 31309 MO Center= -3.2D-14, 4.8D-15, -7.9D-15, r^2= 5.0D+00 31310 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31311 ----- ------------ --------------- ----- ------------ --------------- 31312 19 -1.255784 1 Xe px 16 1.146128 1 Xe px 31313 13 0.463669 1 Xe px 20 0.379614 1 Xe py 31314 17 -0.346466 1 Xe py 21 -0.263110 1 Xe pz 31315 18 0.240135 1 Xe pz 10 0.198931 1 Xe px 31316 31317 Vector 31 Occ=0.000000D+00 E= 1.877143D-01 31318 MO Center= -5.6D-14, -3.4D-16, 1.2D-14, r^2= 5.0D+00 31319 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31320 ----- ------------ --------------- ----- ------------ --------------- 31321 20 -1.155332 1 Xe py 17 1.054448 1 Xe py 31322 21 0.499506 1 Xe pz 18 -0.455888 1 Xe pz 31323 19 -0.453904 1 Xe px 14 0.426580 1 Xe py 31324 16 0.414269 1 Xe px 15 -0.184431 1 Xe pz 31325 11 0.183018 1 Xe py 13 0.167594 1 Xe px 31326 31327 Vector 32 Occ=0.000000D+00 E= 2.789069D-01 31328 MO Center= 1.5D-16, -6.3D-15, 1.4D-15, r^2= 1.9D+00 31329 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31330 ----- ------------ --------------- ----- ------------ --------------- 31331 34 0.939891 1 Xe dxx 37 -0.779620 1 Xe dyy 31332 35 -0.473582 1 Xe dxy 28 0.321564 1 Xe dxx 31333 31 -0.266730 1 Xe dyy 38 0.212813 1 Xe dyz 31334 29 -0.162026 1 Xe dxy 39 -0.160271 1 Xe dzz 31335 31336 Vector 33 Occ=0.000000D+00 E= 2.789069D-01 31337 MO Center= -6.4D-16, 1.8D-15, -1.3D-15, r^2= 1.9D+00 31338 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31339 ----- ------------ --------------- ----- ------------ --------------- 31340 39 1.001215 1 Xe dzz 37 -0.593483 1 Xe dyy 31341 35 -0.451496 1 Xe dxy 34 -0.407732 1 Xe dxx 31342 33 0.342544 1 Xe dzz 38 -0.241525 1 Xe dyz 31343 31 -0.203047 1 Xe dyy 29 -0.154470 1 Xe dxy 31344 31345 Vector 34 Occ=0.000000D+00 E= 2.789069D-01 31346 MO Center= 3.8D-15, 2.0D-15, 4.3D-15, r^2= 1.9D+00 31347 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31348 ----- ------------ --------------- ----- ------------ --------------- 31349 36 1.576763 1 Xe dxz 35 0.773945 1 Xe dxy 31350 30 0.539456 1 Xe dxz 38 -0.368661 1 Xe dyz 31351 29 0.264789 1 Xe dxy 24 -0.192518 1 Xe dxz 31352 37 -0.166359 1 Xe dyy 31353 31354 Vector 35 Occ=0.000000D+00 E= 2.789069D-01 31355 MO Center= 3.7D-14, 3.5D-15, -8.1D-15, r^2= 1.9D+00 31356 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31357 ----- ------------ --------------- ----- ------------ --------------- 31358 35 1.508339 1 Xe dxy 36 -0.791377 1 Xe dxz 31359 29 0.516046 1 Xe dxy 37 -0.336384 1 Xe dyy 31360 30 -0.270753 1 Xe dxz 38 0.234953 1 Xe dyz 31361 39 0.213367 1 Xe dzz 23 -0.184163 1 Xe dxy 31362 31363 Vector 36 Occ=0.000000D+00 E= 2.789069D-01 31364 MO Center= 3.9D-16, 8.1D-16, -3.6D-15, r^2= 1.9D+00 31365 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31366 ----- ------------ --------------- ----- ------------ --------------- 31367 38 1.734778 1 Xe dyz 32 0.593517 1 Xe dyz 31368 36 0.436661 1 Xe dxz 26 -0.211811 1 Xe dyz 31369 34 -0.170086 1 Xe dxx 31370 31371 Vector 37 Occ=0.000000D+00 E= 1.125551D+00 31372 MO Center= -5.5D-16, 6.5D-17, 2.4D-16, r^2= 2.8D+00 31373 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31374 ----- ------------ --------------- ----- ------------ --------------- 31375 6 5.840459 1 Xe s 34 -2.749358 1 Xe dxx 31376 37 -2.749358 1 Xe dyy 39 -2.749358 1 Xe dzz 31377 28 1.499971 1 Xe dxx 31 1.499971 1 Xe dyy 31378 33 1.499971 1 Xe dzz 5 -1.334786 1 Xe s 31379 4 1.243297 1 Xe s 2 -0.153905 1 Xe s 31380 31381 31382 Task times cpu: 2.0s wall: 2.0s 31383 31384 31385 NWChem Input Module 31386 ------------------- 31387 31388 31389 31390 NWChem DFT Module 31391 ----------------- 31392 31393 31394 31395 31396 Summary of "ao basis" -> "ao basis" (cartesian) 31397 ------------------------------------------------------------------------------ 31398 Tag Description Shells Functions and Types 31399 ---------------- ------------------------------ ------ --------------------- 31400 Xe user specified 14 39 6s5p3d 31401 31402 31403 Caching 1-el integrals 31404 31405 General Information 31406 ------------------- 31407 SCF calculation type: DFT 31408 Wavefunction type: closed shell. 31409 No. of atoms : 1 31410 No. of electrons : 54 31411 Alpha electrons : 27 31412 Beta electrons : 27 31413 Charge : 0 31414 Spin multiplicity: 1 31415 Use of symmetry is: off; symmetry adaption is: off 31416 Maximum number of iterations: 30 31417 AO basis - number of functions: 39 31418 number of shells: 14 31419 Convergence on energy requested: 1.00D-06 31420 Convergence on density requested: 1.00D-05 31421 Convergence on gradient requested: 5.00D-04 31422 31423 XC Information 31424 -------------- 31425 Slater Exchange Functional 1.000 local 31426 VWN V Correlation Functional 1.000 local 31427 31428 Grid Information 31429 ---------------- 31430 Grid used for XC integration: medium 31431 Radial quadrature: Mura-Knowles 31432 Angular quadrature: Lebedev. 31433 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 31434 --- ---------- --------- --------- --------- 31435 Xe 1.40 123 6.0 590 31436 Grid pruning is: on 31437 Number of quadrature shells: 123 31438 Spatial weights used: Erf1 31439 31440 Convergence Information 31441 ----------------------- 31442 Convergence aids based upon iterative change in 31443 total energy or number of iterations. 31444 Levelshifting, if invoked, occurs when the 31445 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 31446 DIIS, if invoked, will attempt to extrapolate 31447 using up to (NFOCK): 10 stored Fock matrices. 31448 31449 Damping( 0%) Levelshifting(0.5) DIIS 31450 --------------- ------------------- --------------- 31451 dE on: start ASAP start 31452 dE off: 2 iters 30 iters 30 iters 31453 31454 31455 Screening Tolerance Information 31456 ------------------------------- 31457 Density screening/tol_rho: 1.00D-10 31458 AO Gaussian exp screening on grid/accAOfunc: 14 31459 CD Gaussian exp screening on grid/accCDfunc: 20 31460 XC Gaussian exp screening on grid/accXCfunc: 20 31461 Schwarz screening/accCoul: 1.00D-08 31462 31463 ================================== 31464 === Current Density Functional === 31465 ================================== 31466 31467 0.28000000 Hartree-Fock Exchange 31468 1.00000000 PW6B95 (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) 31469 31470 Superposition of Atomic Density Guess 31471 ------------------------------------- 31472 31473 Sum of atomic energies: -7231.25406038 31474 31475 Non-variational initial energy 31476 ------------------------------ 31477 31478 Total energy = -7231.254059 31479 1-e energy = -9930.471514 31480 2-e energy = 2699.217456 31481 HOMO = -0.458186 31482 LUMO = 0.296206 31483 31484 Time after variat. SCF: 203.9 31485 Time prior to 1st pass: 203.9 31486 31487 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 31488 Record size in doubles = 12289 No. of grid_pts per rec = 3070 31489 Max. records in memory = 8 Max. recs in file = 253312716 31490 31491 31492 Memory utilization after 1st SCF pass: 31493 Heap Space remaining (MW): 13.00 13002926 31494 Stack Space remaining (MW): 13.11 13106904 31495 31496 convergence iter energy DeltaE RMS-Dens Diis-err time 31497 ---------------- ----- ----------------- --------- --------- --------- ------ 31498 d= 0,ls=0.0,diis 1 -7236.1751982411 -7.24D+03 1.20D-02 1.39D+00 204.3 31499 d= 0,ls=0.0,diis 2 -7236.1787331043 -3.53D-03 4.13D-03 2.47D-03 204.7 31500 d= 0,ls=0.0,diis 3 -7236.1790078932 -2.75D-04 1.50D-03 8.73D-04 205.1 31501 d= 0,ls=0.0,diis 4 -7236.1791284278 -1.21D-04 3.21D-05 2.93D-07 205.5 31502 d= 0,ls=0.0,diis 5 -7236.1791284760 -4.82D-08 1.80D-06 4.40D-10 205.9 31503 31504 31505 Total DFT energy = -7236.179128476010 31506 One electron energy = -9932.238645218436 31507 Coulomb energy = 2879.866417266279 31508 Exchange-Corr. energy = -183.806900523853 31509 Nuclear repulsion energy = 0.000000000000 31510 31511 Numeric. integr. density = 54.000000033611 31512 31513 Total iterative time = 2.0s 31514 31515 31516 31517 DFT Final Molecular Orbital Analysis 31518 ------------------------------------ 31519 31520 Vector 17 Occ=2.000000D+00 E=-5.351132D+00 31521 MO Center= -5.0D-16, -7.2D-16, -5.3D-17, r^2= 1.9D-01 31522 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31523 ----- ------------ --------------- ----- ------------ --------------- 31524 15 1.179990 1 Xe pz 12 0.725076 1 Xe pz 31525 9 -0.212501 1 Xe pz 31526 31527 Vector 18 Occ=2.000000D+00 E=-5.351132D+00 31528 MO Center= 9.8D-16, -5.3D-16, -3.2D-16, r^2= 1.9D-01 31529 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31530 ----- ------------ --------------- ----- ------------ --------------- 31531 13 1.177422 1 Xe px 10 0.723497 1 Xe px 31532 7 -0.212038 1 Xe px 31533 31534 Vector 19 Occ=2.000000D+00 E=-2.442009D+00 31535 MO Center= 4.3D-16, -7.3D-17, 1.6D-15, r^2= 2.5D-01 31536 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31537 ----- ------------ --------------- ----- ------------ --------------- 31538 33 1.068816 1 Xe dzz 28 -0.593663 1 Xe dxx 31539 31 -0.475153 1 Xe dyy 27 -0.427289 1 Xe dzz 31540 22 0.237334 1 Xe dxx 25 0.189956 1 Xe dyy 31541 29 -0.169975 1 Xe dxy 31542 31543 Vector 20 Occ=2.000000D+00 E=-2.442009D+00 31544 MO Center= 3.0D-16, -4.8D-17, 1.4D-17, r^2= 2.5D-01 31545 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31546 ----- ------------ --------------- ----- ------------ --------------- 31547 31 -0.963385 1 Xe dyy 28 0.899035 1 Xe dxx 31548 25 0.385140 1 Xe dyy 22 -0.359415 1 Xe dxx 31549 31550 Vector 21 Occ=2.000000D+00 E=-2.442009D+00 31551 MO Center= 3.1D-16, 3.4D-16, 1.1D-17, r^2= 2.5D-01 31552 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31553 ----- ------------ --------------- ----- ------------ --------------- 31554 29 1.858087 1 Xe dxy 23 -0.742823 1 Xe dxy 31555 31556 Vector 22 Occ=2.000000D+00 E=-2.442009D+00 31557 MO Center= 4.6D-16, 6.4D-17, 3.4D-16, r^2= 2.5D-01 31558 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31559 ----- ------------ --------------- ----- ------------ --------------- 31560 30 1.840210 1 Xe dxz 24 -0.735676 1 Xe dxz 31561 32 0.280740 1 Xe dyz 31562 31563 Vector 23 Occ=2.000000D+00 E=-2.442009D+00 31564 MO Center= -3.5D-17, 2.0D-16, 1.7D-16, r^2= 2.5D-01 31565 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31566 ----- ------------ --------------- ----- ------------ --------------- 31567 32 1.844811 1 Xe dyz 26 -0.737515 1 Xe dyz 31568 30 -0.280714 1 Xe dxz 31569 31570 Vector 24 Occ=2.000000D+00 E=-7.488725D-01 31571 MO Center= -9.3D-15, -9.9D-15, -1.1D-14, r^2= 1.2D+00 31572 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31573 ----- ------------ --------------- ----- ------------ --------------- 31574 5 0.703752 1 Xe s 4 0.595275 1 Xe s 31575 6 -0.448710 1 Xe s 3 -0.284429 1 Xe s 31576 31577 Vector 25 Occ=2.000000D+00 E=-3.531754D-01 31578 MO Center= -3.5D-15, -3.3D-15, -3.6D-15, r^2= 1.7D+00 31579 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31580 ----- ------------ --------------- ----- ------------ --------------- 31581 17 0.756424 1 Xe py 16 -0.554711 1 Xe px 31582 14 0.448719 1 Xe py 13 -0.329061 1 Xe px 31583 11 0.202306 1 Xe py 20 0.186837 1 Xe py 31584 31585 Vector 26 Occ=2.000000D+00 E=-3.531754D-01 31586 MO Center= 6.7D-15, -8.7D-16, -3.2D-16, r^2= 1.7D+00 31587 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31588 ----- ------------ --------------- ----- ------------ --------------- 31589 16 0.759078 1 Xe px 17 0.524717 1 Xe py 31590 13 0.450294 1 Xe px 14 0.311269 1 Xe py 31591 18 0.205400 1 Xe pz 10 0.203016 1 Xe px 31592 19 0.187492 1 Xe px 31593 31594 Vector 27 Occ=2.000000D+00 E=-3.531754D-01 31595 MO Center= -1.6D-15, -6.1D-15, 2.9D-15, r^2= 1.7D+00 31596 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31597 ----- ------------ --------------- ----- ------------ --------------- 31598 18 0.915255 1 Xe pz 15 0.542940 1 Xe pz 31599 12 0.244786 1 Xe pz 21 0.226068 1 Xe pz 31600 17 -0.214968 1 Xe py 31601 31602 Vector 28 Occ=0.000000D+00 E= 1.834932D-01 31603 MO Center= -6.1D-14, -7.9D-14, -1.4D-13, r^2= 4.2D+00 31604 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31605 ----- ------------ --------------- ----- ------------ --------------- 31606 6 4.967581 1 Xe s 5 1.742193 1 Xe s 31607 34 -1.237968 1 Xe dxx 37 -1.237968 1 Xe dyy 31608 39 -1.237968 1 Xe dzz 4 0.729758 1 Xe s 31609 28 0.661753 1 Xe dxx 31 0.661753 1 Xe dyy 31610 33 0.661753 1 Xe dzz 3 -0.387597 1 Xe s 31611 31612 Vector 29 Occ=0.000000D+00 E= 2.198096D-01 31613 MO Center= 7.8D-14, 3.5D-15, 1.4D-14, r^2= 5.0D+00 31614 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31615 ----- ------------ --------------- ----- ------------ --------------- 31616 19 1.324278 1 Xe px 16 -1.200023 1 Xe px 31617 13 -0.482855 1 Xe px 10 -0.206377 1 Xe px 31618 21 0.195996 1 Xe pz 18 -0.177606 1 Xe pz 31619 31620 Vector 30 Occ=0.000000D+00 E= 2.198096D-01 31621 MO Center= 1.4D-15, 1.8D-14, -1.6D-14, r^2= 5.0D+00 31622 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31623 ----- ------------ --------------- ----- ------------ --------------- 31624 20 1.297960 1 Xe py 17 -1.176174 1 Xe py 31625 14 -0.473259 1 Xe py 21 -0.332283 1 Xe pz 31626 18 0.301105 1 Xe pz 11 -0.202276 1 Xe py 31627 31628 Vector 31 Occ=0.000000D+00 E= 2.198096D-01 31629 MO Center= -2.6D-14, 3.8D-14, 1.3D-13, r^2= 5.0D+00 31630 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31631 ----- ------------ --------------- ----- ------------ --------------- 31632 21 1.283085 1 Xe pz 18 -1.162695 1 Xe pz 31633 15 -0.467835 1 Xe pz 20 0.327762 1 Xe py 31634 17 -0.297008 1 Xe py 19 -0.203466 1 Xe px 31635 12 -0.199958 1 Xe pz 16 0.184375 1 Xe px 31636 31637 Vector 32 Occ=0.000000D+00 E= 3.175030D-01 31638 MO Center= 2.7D-15, 5.0D-15, 3.7D-15, r^2= 1.9D+00 31639 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31640 ----- ------------ --------------- ----- ------------ --------------- 31641 38 1.497534 1 Xe dyz 35 1.015735 1 Xe dxy 31642 32 0.509154 1 Xe dyz 29 0.345344 1 Xe dxy 31643 26 -0.181043 1 Xe dyz 31644 31645 Vector 33 Occ=0.000000D+00 E= 3.175030D-01 31646 MO Center= 4.8D-15, 2.9D-14, 1.2D-14, r^2= 1.9D+00 31647 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31648 ----- ------------ --------------- ----- ------------ --------------- 31649 39 1.011332 1 Xe dzz 37 -0.730203 1 Xe dyy 31650 33 0.343847 1 Xe dzz 34 -0.281129 1 Xe dxx 31651 31 -0.248265 1 Xe dyy 36 -0.172127 1 Xe dxz 31652 31653 Vector 34 Occ=0.000000D+00 E= 3.175030D-01 31654 MO Center= 4.3D-15, 3.2D-15, -7.0D-16, r^2= 1.9D+00 31655 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31656 ----- ------------ --------------- ----- ------------ --------------- 31657 34 1.008267 1 Xe dxx 37 -0.746231 1 Xe dyy 31658 28 0.342805 1 Xe dxx 39 -0.262035 1 Xe dzz 31659 31 -0.253715 1 Xe dyy 31660 31661 Vector 35 Occ=0.000000D+00 E= 3.175030D-01 31662 MO Center= 4.1D-16, 2.3D-15, -1.6D-16, r^2= 1.9D+00 31663 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31664 ----- ------------ --------------- ----- ------------ --------------- 31665 35 1.499364 1 Xe dxy 38 -1.020131 1 Xe dyz 31666 29 0.509776 1 Xe dxy 32 -0.346839 1 Xe dyz 31667 23 -0.181264 1 Xe dxy 31668 31669 Vector 36 Occ=0.000000D+00 E= 3.175030D-01 31670 MO Center= 4.3D-15, 2.6D-16, 5.1D-15, r^2= 1.9D+00 31671 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31672 ----- ------------ --------------- ----- ------------ --------------- 31673 36 1.802737 1 Xe dxz 30 0.612921 1 Xe dxz 31674 24 -0.217940 1 Xe dxz 31675 31676 Vector 37 Occ=0.000000D+00 E= 1.179946D+00 31677 MO Center= -4.1D-16, -2.7D-16, 5.2D-16, r^2= 2.8D+00 31678 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31679 ----- ------------ --------------- ----- ------------ --------------- 31680 6 5.822931 1 Xe s 34 -2.754011 1 Xe dxx 31681 37 -2.754011 1 Xe dyy 39 -2.754011 1 Xe dzz 31682 28 1.546460 1 Xe dxx 31 1.546460 1 Xe dyy 31683 33 1.546460 1 Xe dzz 5 -1.390074 1 Xe s 31684 4 1.331499 1 Xe s 2 -0.151989 1 Xe s 31685 31686 31687 Task times cpu: 2.4s wall: 2.4s 31688 31689 31690 NWChem Input Module 31691 ------------------- 31692 31693 31694 31695 NWChem DFT Module 31696 ----------------- 31697 31698 31699 31700 31701 Summary of "ao basis" -> "ao basis" (cartesian) 31702 ------------------------------------------------------------------------------ 31703 Tag Description Shells Functions and Types 31704 ---------------- ------------------------------ ------ --------------------- 31705 Xe user specified 14 39 6s5p3d 31706 31707 31708 Caching 1-el integrals 31709 31710 General Information 31711 ------------------- 31712 SCF calculation type: DFT 31713 Wavefunction type: closed shell. 31714 No. of atoms : 1 31715 No. of electrons : 54 31716 Alpha electrons : 27 31717 Beta electrons : 27 31718 Charge : 0 31719 Spin multiplicity: 1 31720 Use of symmetry is: off; symmetry adaption is: off 31721 Maximum number of iterations: 30 31722 AO basis - number of functions: 39 31723 number of shells: 14 31724 Convergence on energy requested: 1.00D-06 31725 Convergence on density requested: 1.00D-05 31726 Convergence on gradient requested: 5.00D-04 31727 31728 XC Information 31729 -------------- 31730 Slater Exchange Functional 1.000 local 31731 VWN V Correlation Functional 1.000 local 31732 31733 Grid Information 31734 ---------------- 31735 Grid used for XC integration: medium 31736 Radial quadrature: Mura-Knowles 31737 Angular quadrature: Lebedev. 31738 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 31739 --- ---------- --------- --------- --------- 31740 Xe 1.40 123 6.0 590 31741 Grid pruning is: on 31742 Number of quadrature shells: 123 31743 Spatial weights used: Erf1 31744 31745 Convergence Information 31746 ----------------------- 31747 Convergence aids based upon iterative change in 31748 total energy or number of iterations. 31749 Levelshifting, if invoked, occurs when the 31750 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 31751 DIIS, if invoked, will attempt to extrapolate 31752 using up to (NFOCK): 10 stored Fock matrices. 31753 31754 Damping( 0%) Levelshifting(0.5) DIIS 31755 --------------- ------------------- --------------- 31756 dE on: start ASAP start 31757 dE off: 2 iters 30 iters 30 iters 31758 31759 31760 Screening Tolerance Information 31761 ------------------------------- 31762 Density screening/tol_rho: 1.00D-10 31763 AO Gaussian exp screening on grid/accAOfunc: 14 31764 CD Gaussian exp screening on grid/accCDfunc: 20 31765 XC Gaussian exp screening on grid/accXCfunc: 20 31766 Schwarz screening/accCoul: 1.00D-08 31767 31768 ================================== 31769 === Current Density Functional === 31770 ================================== 31771 31772 0.46000000 Hartree-Fock Exchange 31773 1.00000000 PWB6K (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) 31774 31775 Superposition of Atomic Density Guess 31776 ------------------------------------- 31777 31778 Sum of atomic energies: -7231.25406038 31779 31780 Non-variational initial energy 31781 ------------------------------ 31782 31783 Total energy = -7231.254059 31784 1-e energy = -9930.471514 31785 2-e energy = 2699.217456 31786 HOMO = -0.458186 31787 LUMO = 0.296206 31788 31789 Time after variat. SCF: 206.3 31790 Time prior to 1st pass: 206.3 31791 31792 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 31793 Record size in doubles = 12289 No. of grid_pts per rec = 3070 31794 Max. records in memory = 8 Max. recs in file = 253312716 31795 31796 31797 Memory utilization after 1st SCF pass: 31798 Heap Space remaining (MW): 13.00 13002926 31799 Stack Space remaining (MW): 13.11 13106904 31800 31801 convergence iter energy DeltaE RMS-Dens Diis-err time 31802 ---------------- ----- ----------------- --------- --------- --------- ------ 31803 d= 0,ls=0.0,diis 1 -7235.7280978866 -7.24D+03 9.49D-03 7.73D-01 206.7 31804 d= 0,ls=0.0,diis 2 -7235.7304592227 -2.36D-03 2.81D-03 1.53D-03 207.1 31805 d= 0,ls=0.0,diis 3 -7235.7306386549 -1.79D-04 8.93D-04 3.41D-04 207.5 31806 d= 0,ls=0.0,diis 4 -7235.7306797869 -4.11D-05 2.60D-05 1.54D-07 207.9 31807 d= 0,ls=0.0,diis 5 -7235.7306798096 -2.27D-08 2.11D-06 4.82D-10 208.2 31808 31809 31810 Total DFT energy = -7235.730679809619 31811 One electron energy = -9932.276882894237 31812 Coulomb energy = 2879.912529848035 31813 Exchange-Corr. energy = -183.366326763416 31814 Nuclear repulsion energy = 0.000000000000 31815 31816 Numeric. integr. density = 54.000000033293 31817 31818 Total iterative time = 2.0s 31819 31820 31821 31822 DFT Final Molecular Orbital Analysis 31823 ------------------------------------ 31824 31825 Vector 17 Occ=2.000000D+00 E=-5.526064D+00 31826 MO Center= 6.5D-17, -4.0D-16, 1.1D-16, r^2= 1.9D-01 31827 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31828 ----- ------------ --------------- ----- ------------ --------------- 31829 14 0.874166 1 Xe py 13 -0.611583 1 Xe px 31830 11 0.536623 1 Xe py 15 -0.527680 1 Xe pz 31831 10 -0.375432 1 Xe px 12 -0.323927 1 Xe pz 31832 8 -0.157217 1 Xe py 31833 31834 Vector 18 Occ=2.000000D+00 E=-5.526064D+00 31835 MO Center= -6.7D-16, -2.6D-16, -2.2D-16, r^2= 1.9D-01 31836 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31837 ----- ------------ --------------- ----- ------------ --------------- 31838 15 0.988920 1 Xe pz 13 -0.646317 1 Xe px 31839 12 0.607067 1 Xe pz 10 -0.396754 1 Xe px 31840 9 -0.177856 1 Xe pz 31841 31842 Vector 19 Occ=2.000000D+00 E=-2.536806D+00 31843 MO Center= -2.5D-17, 1.1D-17, -1.8D-16, r^2= 2.5D-01 31844 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31845 ----- ------------ --------------- ----- ------------ --------------- 31846 33 1.024193 1 Xe dzz 28 -0.727754 1 Xe dxx 31847 27 -0.408865 1 Xe dzz 32 -0.318944 1 Xe dyz 31848 31 -0.296439 1 Xe dyy 22 0.290524 1 Xe dxx 31849 29 0.182822 1 Xe dxy 31850 31851 Vector 20 Occ=2.000000D+00 E=-2.536806D+00 31852 MO Center= -3.0D-17, 9.6D-16, -4.2D-17, r^2= 2.5D-01 31853 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31854 ----- ------------ --------------- ----- ------------ --------------- 31855 31 0.995889 1 Xe dyy 28 -0.795194 1 Xe dxx 31856 25 -0.397565 1 Xe dyy 32 0.350620 1 Xe dyz 31857 22 0.317447 1 Xe dxx 33 -0.200695 1 Xe dzz 31858 29 -0.157372 1 Xe dxy 31859 31860 Vector 21 Occ=2.000000D+00 E=-2.536806D+00 31861 MO Center= 3.8D-16, -7.7D-19, 1.0D-16, r^2= 2.5D-01 31862 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31863 ----- ------------ --------------- ----- ------------ --------------- 31864 29 1.776006 1 Xe dxy 23 -0.708993 1 Xe dxy 31865 32 0.456882 1 Xe dyz 30 0.343156 1 Xe dxz 31866 26 -0.182390 1 Xe dyz 31867 31868 Vector 22 Occ=2.000000D+00 E=-2.536806D+00 31869 MO Center= 4.6D-17, 8.7D-18, 2.1D-16, r^2= 2.5D-01 31870 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31871 ----- ------------ --------------- ----- ------------ --------------- 31872 30 1.782270 1 Xe dxz 24 -0.711494 1 Xe dxz 31873 32 -0.512162 1 Xe dyz 29 -0.209037 1 Xe dxy 31874 26 0.204459 1 Xe dyz 31875 31876 Vector 23 Occ=2.000000D+00 E=-2.536806D+00 31877 MO Center= -5.3D-17, -6.1D-16, -8.4D-16, r^2= 2.5D-01 31878 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31879 ----- ------------ --------------- ----- ------------ --------------- 31880 32 1.671059 1 Xe dyz 26 -0.667098 1 Xe dyz 31881 29 -0.481729 1 Xe dxy 30 0.402768 1 Xe dxz 31882 31 -0.284321 1 Xe dyy 33 0.263519 1 Xe dzz 31883 23 0.192309 1 Xe dxy 24 -0.160787 1 Xe dxz 31884 31885 Vector 24 Occ=2.000000D+00 E=-8.056858D-01 31886 MO Center= -7.5D-15, 2.4D-15, -1.2D-15, r^2= 1.2D+00 31887 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31888 ----- ------------ --------------- ----- ------------ --------------- 31889 5 0.702146 1 Xe s 4 0.573714 1 Xe s 31890 6 -0.455422 1 Xe s 3 -0.281850 1 Xe s 31891 31892 Vector 25 Occ=2.000000D+00 E=-3.864804D-01 31893 MO Center= -2.3D-15, 3.6D-15, 1.6D-15, r^2= 1.7D+00 31894 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31895 ----- ------------ --------------- ----- ------------ --------------- 31896 17 0.944303 1 Xe py 14 0.559602 1 Xe py 31897 11 0.251953 1 Xe py 20 0.231886 1 Xe py 31898 31899 Vector 26 Occ=2.000000D+00 E=-3.864804D-01 31900 MO Center= -1.6D-16, -1.2D-15, -9.2D-16, r^2= 1.7D+00 31901 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31902 ----- ------------ --------------- ----- ------------ --------------- 31903 18 0.891446 1 Xe pz 15 0.528279 1 Xe pz 31904 16 -0.312503 1 Xe px 12 0.237850 1 Xe pz 31905 21 0.218907 1 Xe pz 13 -0.185192 1 Xe px 31906 31907 Vector 27 Occ=2.000000D+00 E=-3.864804D-01 31908 MO Center= 5.2D-15, -2.7D-16, 1.8D-15, r^2= 1.7D+00 31909 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31910 ----- ------------ --------------- ----- ------------ --------------- 31911 16 0.892270 1 Xe px 13 0.528767 1 Xe px 31912 18 0.314401 1 Xe pz 10 0.238070 1 Xe px 31913 19 0.219109 1 Xe px 15 0.186317 1 Xe pz 31914 31915 Vector 28 Occ=0.000000D+00 E= 2.074008D-01 31916 MO Center= -6.4D-15, 5.0D-14, -8.3D-14, r^2= 4.2D+00 31917 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31918 ----- ------------ --------------- ----- ------------ --------------- 31919 6 5.023530 1 Xe s 5 1.732293 1 Xe s 31920 34 -1.265096 1 Xe dxx 37 -1.265096 1 Xe dyy 31921 39 -1.265096 1 Xe dzz 4 0.740666 1 Xe s 31922 28 0.674992 1 Xe dxx 31 0.674992 1 Xe dyy 31923 33 0.674992 1 Xe dzz 3 -0.387435 1 Xe s 31924 31925 Vector 29 Occ=0.000000D+00 E= 2.436629D-01 31926 MO Center= 2.2D-14, -2.5D-14, 7.3D-15, r^2= 5.0D+00 31927 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31928 ----- ------------ --------------- ----- ------------ --------------- 31929 19 1.160766 1 Xe px 16 -1.051022 1 Xe px 31930 20 -0.634531 1 Xe py 17 0.574539 1 Xe py 31931 13 -0.422457 1 Xe px 14 0.230936 1 Xe py 31932 21 0.213641 1 Xe pz 18 -0.193442 1 Xe pz 31933 10 -0.180302 1 Xe px 31934 31935 Vector 30 Occ=0.000000D+00 E= 2.436629D-01 31936 MO Center= 1.9D-15, 1.2D-14, 1.3D-14, r^2= 5.0D+00 31937 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31938 ----- ------------ --------------- ----- ------------ --------------- 31939 20 0.980339 1 Xe py 17 -0.887653 1 Xe py 31940 21 0.829269 1 Xe pz 18 -0.750866 1 Xe pz 31941 19 0.383273 1 Xe px 14 -0.356791 1 Xe py 31942 16 -0.347036 1 Xe px 15 -0.301810 1 Xe pz 31943 11 -0.152276 1 Xe py 31944 31945 Vector 31 Occ=0.000000D+00 E= 2.436629D-01 31946 MO Center= -2.7D-14, -5.8D-14, 7.1D-14, r^2= 5.0D+00 31947 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31948 ----- ------------ --------------- ----- ------------ --------------- 31949 21 1.030689 1 Xe pz 18 -0.933243 1 Xe pz 31950 20 -0.657233 1 Xe py 17 0.595095 1 Xe py 31951 19 -0.548975 1 Xe px 16 0.497073 1 Xe px 31952 15 -0.375116 1 Xe pz 14 0.239198 1 Xe py 31953 13 0.199798 1 Xe px 12 -0.160097 1 Xe pz 31954 31955 Vector 32 Occ=0.000000D+00 E= 3.501235D-01 31956 MO Center= 2.8D-15, 4.1D-15, -6.2D-15, r^2= 1.9D+00 31957 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31958 ----- ------------ --------------- ----- ------------ --------------- 31959 38 1.379143 1 Xe dyz 36 1.154244 1 Xe dxz 31960 32 0.468279 1 Xe dyz 30 0.391916 1 Xe dxz 31961 35 0.167526 1 Xe dxy 26 -0.166268 1 Xe dyz 31962 31963 Vector 33 Occ=0.000000D+00 E= 3.501235D-01 31964 MO Center= -2.7D-15, 1.4D-14, 9.6D-15, r^2= 1.9D+00 31965 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31966 ----- ------------ --------------- ----- ------------ --------------- 31967 37 1.034828 1 Xe dyy 34 -0.615580 1 Xe dxx 31968 39 -0.419248 1 Xe dzz 31 0.351369 1 Xe dyy 31969 35 0.223490 1 Xe dxy 28 -0.209016 1 Xe dxx 31970 31971 Vector 34 Occ=0.000000D+00 E= 3.501235D-01 31972 MO Center= 6.2D-15, -1.2D-15, -1.4D-14, r^2= 1.9D+00 31973 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31974 ----- ------------ --------------- ----- ------------ --------------- 31975 39 0.926696 1 Xe dzz 34 -0.839995 1 Xe dxx 31976 35 -0.326487 1 Xe dxy 33 0.314653 1 Xe dzz 31977 28 -0.285214 1 Xe dxx 38 0.180745 1 Xe dyz 31978 31979 Vector 35 Occ=0.000000D+00 E= 3.501235D-01 31980 MO Center= 5.6D-15, 1.8D-15, -1.4D-15, r^2= 1.9D+00 31981 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31982 ----- ------------ --------------- ----- ------------ --------------- 31983 35 1.761454 1 Xe dxy 29 0.598089 1 Xe dxy 31984 39 0.235083 1 Xe dzz 23 -0.212358 1 Xe dxy 31985 38 -0.177120 1 Xe dyz 37 -0.150045 1 Xe dyy 31986 31987 Vector 36 Occ=0.000000D+00 E= 3.501235D-01 31988 MO Center= 4.4D-15, -3.6D-15, 3.7D-15, r^2= 1.9D+00 31989 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31990 ----- ------------ --------------- ----- ------------ --------------- 31991 36 1.396277 1 Xe dxz 38 -1.155796 1 Xe dyz 31992 30 0.474096 1 Xe dxz 32 -0.392443 1 Xe dyz 31993 24 -0.168333 1 Xe dxz 31994 31995 Vector 37 Occ=0.000000D+00 E= 1.225701D+00 31996 MO Center= -7.8D-16, 2.1D-16, 2.0D-17, r^2= 2.8D+00 31997 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31998 ----- ------------ --------------- ----- ------------ --------------- 31999 6 5.790565 1 Xe s 34 -2.752361 1 Xe dxx 32000 37 -2.752361 1 Xe dyy 39 -2.752361 1 Xe dzz 32001 28 1.577797 1 Xe dxx 31 1.577797 1 Xe dyy 32002 33 1.577797 1 Xe dzz 5 -1.437457 1 Xe s 32003 4 1.392414 1 Xe s 2 -0.150748 1 Xe s 32004 32005 32006 Task times cpu: 2.4s wall: 2.4s 32007 32008 32009 NWChem Input Module 32010 ------------------- 32011 32012 32013 32014 NWChem DFT Module 32015 ----------------- 32016 32017 32018 32019 32020 Summary of "ao basis" -> "ao basis" (cartesian) 32021 ------------------------------------------------------------------------------ 32022 Tag Description Shells Functions and Types 32023 ---------------- ------------------------------ ------ --------------------- 32024 Xe user specified 14 39 6s5p3d 32025 32026 32027 Caching 1-el integrals 32028 32029 General Information 32030 ------------------- 32031 SCF calculation type: DFT 32032 Wavefunction type: closed shell. 32033 No. of atoms : 1 32034 No. of electrons : 54 32035 Alpha electrons : 27 32036 Beta electrons : 27 32037 Charge : 0 32038 Spin multiplicity: 1 32039 Use of symmetry is: off; symmetry adaption is: off 32040 Maximum number of iterations: 30 32041 AO basis - number of functions: 39 32042 number of shells: 14 32043 Convergence on energy requested: 1.00D-06 32044 Convergence on density requested: 1.00D-05 32045 Convergence on gradient requested: 5.00D-04 32046 32047 XC Information 32048 -------------- 32049 Slater Exchange Functional 1.000 local 32050 VWN V Correlation Functional 1.000 local 32051 32052 Grid Information 32053 ---------------- 32054 Grid used for XC integration: medium 32055 Radial quadrature: Mura-Knowles 32056 Angular quadrature: Lebedev. 32057 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 32058 --- ---------- --------- --------- --------- 32059 Xe 1.40 123 6.0 590 32060 Grid pruning is: on 32061 Number of quadrature shells: 123 32062 Spatial weights used: Erf1 32063 32064 Convergence Information 32065 ----------------------- 32066 Convergence aids based upon iterative change in 32067 total energy or number of iterations. 32068 Levelshifting, if invoked, occurs when the 32069 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 32070 DIIS, if invoked, will attempt to extrapolate 32071 using up to (NFOCK): 10 stored Fock matrices. 32072 32073 Damping( 0%) Levelshifting(0.5) DIIS 32074 --------------- ------------------- --------------- 32075 dE on: start ASAP start 32076 dE off: 2 iters 30 iters 30 iters 32077 32078 32079 Screening Tolerance Information 32080 ------------------------------- 32081 Density screening/tol_rho: 1.00D-10 32082 AO Gaussian exp screening on grid/accAOfunc: 14 32083 CD Gaussian exp screening on grid/accCDfunc: 20 32084 XC Gaussian exp screening on grid/accXCfunc: 20 32085 Schwarz screening/accCoul: 1.00D-08 32086 32087 ================================== 32088 === Current Density Functional === 32089 ================================== 32090 32091 0.61441290 Hartree-Fock Exchange 32092 1.00000000 DLDF (K Pernal, R Podeszwa, K Patkowski, K Szalewicz, Phys.Rev.Lett. 103, 263201 (2009) doi:10.1103/PhysRevLett.103.263201) 32093 32094 Superposition of Atomic Density Guess 32095 ------------------------------------- 32096 32097 Sum of atomic energies: -7231.25406038 32098 32099 Non-variational initial energy 32100 ------------------------------ 32101 32102 Total energy = -7231.254059 32103 1-e energy = -9930.471514 32104 2-e energy = 2699.217456 32105 HOMO = -0.458186 32106 LUMO = 0.296206 32107 32108 Time after variat. SCF: 208.6 32109 Time prior to 1st pass: 208.6 32110 32111 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 32112 Record size in doubles = 12289 No. of grid_pts per rec = 3070 32113 Max. records in memory = 8 Max. recs in file = 253312716 32114 32115 32116 Memory utilization after 1st SCF pass: 32117 Heap Space remaining (MW): 13.00 13002926 32118 Stack Space remaining (MW): 13.11 13106904 32119 32120 convergence iter energy DeltaE RMS-Dens Diis-err time 32121 ---------------- ----- ----------------- --------- --------- --------- ------ 32122 d= 0,ls=0.0,diis 1 -7237.6247431272 -7.24D+03 6.06D-03 3.73D-01 209.0 32123 d= 0,ls=0.0,diis 2 -7237.6258306340 -1.09D-03 1.42D-03 4.33D-04 209.4 32124 d= 0,ls=0.0,diis 3 -7237.6258816479 -5.10D-05 3.91D-04 6.82D-05 209.8 32125 d= 0,ls=0.0,diis 4 -7237.6258892940 -7.65D-06 2.95D-05 1.14D-07 210.2 32126 d= 0,ls=0.0,diis 5 -7237.6258893208 -2.68D-08 1.95D-06 4.11D-10 210.6 32127 32128 32129 Total DFT energy = -7237.625889320836 32130 One electron energy = -9931.669960732905 32131 Coulomb energy = 2879.296694731801 32132 Exchange-Corr. energy = -185.252623319732 32133 Nuclear repulsion energy = 0.000000000000 32134 32135 Numeric. integr. density = 54.000000036676 32136 32137 Total iterative time = 2.0s 32138 32139 32140 32141 DFT Final Molecular Orbital Analysis 32142 ------------------------------------ 32143 32144 Vector 17 Occ=2.000000D+00 E=-5.675543D+00 32145 MO Center= -3.4D-17, -5.6D-16, 5.7D-16, r^2= 1.9D-01 32146 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32147 ----- ------------ --------------- ----- ------------ --------------- 32148 15 -0.834179 1 Xe pz 13 0.797384 1 Xe px 32149 12 -0.511351 1 Xe pz 10 0.488796 1 Xe px 32150 14 -0.294558 1 Xe py 11 -0.180564 1 Xe py 32151 32152 Vector 18 Occ=2.000000D+00 E=-5.675543D+00 32153 MO Center= 9.0D-16, -6.1D-16, -5.1D-17, r^2= 1.9D-01 32154 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32155 ----- ------------ --------------- ----- ------------ --------------- 32156 14 1.007102 1 Xe py 11 0.617352 1 Xe py 32157 15 -0.587609 1 Xe pz 12 -0.360204 1 Xe pz 32158 13 -0.242695 1 Xe px 8 -0.180747 1 Xe py 32159 32160 Vector 19 Occ=2.000000D+00 E=-2.626260D+00 32161 MO Center= -3.4D-16, 7.5D-17, -6.7D-17, r^2= 2.5D-01 32162 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32163 ----- ------------ --------------- ----- ------------ --------------- 32164 29 1.619296 1 Xe dxy 30 0.775938 1 Xe dxz 32165 23 -0.644989 1 Xe dxy 32 0.495554 1 Xe dyz 32166 24 -0.309068 1 Xe dxz 26 -0.197386 1 Xe dyz 32167 32168 Vector 20 Occ=2.000000D+00 E=-2.626260D+00 32169 MO Center= -4.4D-16, 1.5D-16, -2.5D-16, r^2= 2.5D-01 32170 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32171 ----- ------------ --------------- ----- ------------ --------------- 32172 30 1.457757 1 Xe dxz 29 -0.832833 1 Xe dxy 32173 24 -0.580646 1 Xe dxz 28 0.433857 1 Xe dxx 32174 33 -0.339497 1 Xe dzz 23 0.331730 1 Xe dxy 32175 32 0.220066 1 Xe dyz 22 -0.172811 1 Xe dxx 32176 32177 Vector 21 Occ=2.000000D+00 E=-2.626260D+00 32178 MO Center= -2.2D-16, 2.7D-16, -2.0D-17, r^2= 2.5D-01 32179 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32180 ----- ------------ --------------- ----- ------------ --------------- 32181 31 0.934750 1 Xe dyy 28 -0.726166 1 Xe dxx 32182 30 0.552788 1 Xe dxz 32 -0.544518 1 Xe dyz 32183 25 -0.372325 1 Xe dyy 22 0.289242 1 Xe dxx 32184 24 -0.220183 1 Xe dxz 26 0.216889 1 Xe dyz 32185 33 -0.208584 1 Xe dzz 32186 32187 Vector 22 Occ=2.000000D+00 E=-2.626260D+00 32188 MO Center= -5.7D-16, -2.6D-16, 1.8D-16, r^2= 2.5D-01 32189 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32190 ----- ------------ --------------- ----- ------------ --------------- 32191 33 0.878609 1 Xe dzz 32 0.800543 1 Xe dyz 32192 28 -0.664146 1 Xe dxx 30 0.448665 1 Xe dxz 32193 29 -0.362820 1 Xe dxy 27 -0.349963 1 Xe dzz 32194 26 -0.318868 1 Xe dyz 22 0.264539 1 Xe dxx 32195 31 -0.214463 1 Xe dyy 24 -0.178710 1 Xe dxz 32196 32197 Vector 23 Occ=2.000000D+00 E=-2.626260D+00 32198 MO Center= -2.2D-17, 3.0D-16, 8.7D-16, r^2= 2.5D-01 32199 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32200 ----- ------------ --------------- ----- ------------ --------------- 32201 32 1.503500 1 Xe dyz 26 -0.598866 1 Xe dyz 32202 30 -0.507811 1 Xe dxz 31 0.482621 1 Xe dyy 32203 33 -0.481550 1 Xe dzz 29 -0.209451 1 Xe dxy 32204 24 0.202269 1 Xe dxz 25 -0.192235 1 Xe dyy 32205 27 0.191808 1 Xe dzz 32206 32207 Vector 24 Occ=2.000000D+00 E=-8.534949D-01 32208 MO Center= 1.0D-14, 5.5D-15, -2.8D-15, r^2= 1.2D+00 32209 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32210 ----- ------------ --------------- ----- ------------ --------------- 32211 5 0.696994 1 Xe s 4 0.561355 1 Xe s 32212 6 -0.471040 1 Xe s 3 -0.279822 1 Xe s 32213 32214 Vector 25 Occ=2.000000D+00 E=-4.173436D-01 32215 MO Center= 1.2D-14, 1.1D-14, -9.4D-15, r^2= 1.8D+00 32216 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32217 ----- ------------ --------------- ----- ------------ --------------- 32218 17 0.670384 1 Xe py 16 0.595576 1 Xe px 32219 14 0.398041 1 Xe py 13 0.353624 1 Xe px 32220 18 -0.267942 1 Xe pz 11 0.178954 1 Xe py 32221 20 0.174708 1 Xe py 10 0.158984 1 Xe px 32222 15 -0.159091 1 Xe pz 19 0.155212 1 Xe px 32223 32224 Vector 26 Occ=2.000000D+00 E=-4.173436D-01 32225 MO Center= -5.0D-15, 7.9D-15, -1.2D-14, r^2= 1.8D+00 32226 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32227 ----- ------------ --------------- ----- ------------ --------------- 32228 18 0.849752 1 Xe pz 15 0.504541 1 Xe pz 32229 17 0.388367 1 Xe py 14 0.230594 1 Xe py 32230 12 0.226835 1 Xe pz 21 0.221453 1 Xe pz 32231 32232 Vector 27 Occ=2.000000D+00 E=-4.173436D-01 32233 MO Center= 1.5D-14, -1.4D-14, -6.7D-15, r^2= 1.8D+00 32234 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32235 ----- ------------ --------------- ----- ------------ --------------- 32236 16 0.719860 1 Xe px 17 -0.525047 1 Xe py 32237 13 0.427417 1 Xe px 14 -0.311747 1 Xe py 32238 18 0.286436 1 Xe pz 10 0.192161 1 Xe px 32239 19 0.187601 1 Xe px 15 0.170072 1 Xe pz 32240 32241 Vector 28 Occ=0.000000D+00 E= 2.003171D-01 32242 MO Center= 4.8D-14, 1.2D-13, 1.3D-13, r^2= 4.3D+00 32243 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32244 ----- ------------ --------------- ----- ------------ --------------- 32245 6 5.130595 1 Xe s 5 1.709947 1 Xe s 32246 34 -1.316826 1 Xe dxx 37 -1.316826 1 Xe dyy 32247 39 -1.316826 1 Xe dzz 4 0.762336 1 Xe s 32248 28 0.701395 1 Xe dxx 31 0.701395 1 Xe dyy 32249 33 0.701395 1 Xe dzz 3 -0.386518 1 Xe s 32250 32251 Vector 29 Occ=0.000000D+00 E= 2.424948D-01 32252 MO Center= -2.1D-14, -4.4D-14, 2.6D-14, r^2= 5.0D+00 32253 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32254 ----- ------------ --------------- ----- ------------ --------------- 32255 20 -1.075388 1 Xe py 17 0.981705 1 Xe py 32256 21 0.629309 1 Xe pz 18 -0.574486 1 Xe pz 32257 19 -0.487519 1 Xe px 16 0.445049 1 Xe px 32258 14 0.395295 1 Xe py 15 -0.231324 1 Xe pz 32259 13 0.179204 1 Xe px 11 0.168495 1 Xe py 32260 32261 Vector 30 Occ=0.000000D+00 E= 2.424948D-01 32262 MO Center= 9.1D-14, -9.3D-14, -5.5D-14, r^2= 5.0D+00 32263 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32264 ----- ------------ --------------- ----- ------------ --------------- 32265 19 -0.802350 1 Xe px 20 0.787960 1 Xe py 32266 16 0.732453 1 Xe px 21 0.724926 1 Xe pz 32267 17 -0.719317 1 Xe py 18 -0.661774 1 Xe pz 32268 13 0.294931 1 Xe px 14 -0.289642 1 Xe py 32269 15 -0.266471 1 Xe pz 32270 32271 Vector 31 Occ=0.000000D+00 E= 2.424948D-01 32272 MO Center= -8.7D-14, -3.1D-14, -1.1D-13, r^2= 5.0D+00 32273 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32274 ----- ------------ --------------- ----- ------------ --------------- 32275 19 -0.953270 1 Xe px 21 -0.931996 1 Xe pz 32276 16 0.870226 1 Xe px 18 0.850805 1 Xe pz 32277 13 0.350407 1 Xe px 15 0.342587 1 Xe pz 32278 32279 Vector 32 Occ=0.000000D+00 E= 3.694956D-01 32280 MO Center= 5.7D-16, 7.9D-16, 3.0D-15, r^2= 1.9D+00 32281 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32282 ----- ------------ --------------- ----- ------------ --------------- 32283 38 1.533778 1 Xe dyz 32 0.518307 1 Xe dyz 32284 34 -0.482769 1 Xe dxx 36 0.394312 1 Xe dxz 32285 39 0.365956 1 Xe dzz 35 -0.187849 1 Xe dxy 32286 26 -0.183574 1 Xe dyz 28 -0.163141 1 Xe dxx 32287 32288 Vector 33 Occ=0.000000D+00 E= 3.694956D-01 32289 MO Center= -3.1D-15, 6.0D-16, 1.2D-15, r^2= 1.9D+00 32290 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32291 ----- ------------ --------------- ----- ------------ --------------- 32292 36 1.217264 1 Xe dxz 35 0.747575 1 Xe dxy 32293 34 0.574974 1 Xe dxx 39 -0.466361 1 Xe dzz 32294 30 0.411348 1 Xe dxz 38 0.379663 1 Xe dyz 32295 29 0.252627 1 Xe dxy 28 0.194300 1 Xe dxx 32296 33 -0.157596 1 Xe dzz 32297 32298 Vector 34 Occ=0.000000D+00 E= 3.694956D-01 32299 MO Center= -9.5D-15, -4.6D-15, -7.1D-15, r^2= 1.9D+00 32300 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32301 ----- ------------ --------------- ----- ------------ --------------- 32302 37 0.980342 1 Xe dyy 35 0.630171 1 Xe dxy 32303 39 -0.502222 1 Xe dzz 34 -0.478120 1 Xe dxx 32304 31 0.331285 1 Xe dyy 29 0.212953 1 Xe dxy 32305 33 -0.169715 1 Xe dzz 28 -0.161570 1 Xe dxx 32306 32307 Vector 35 Occ=0.000000D+00 E= 3.694956D-01 32308 MO Center= -5.7D-14, 4.4D-14, 2.5D-14, r^2= 1.9D+00 32309 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32310 ----- ------------ --------------- ----- ------------ --------------- 32311 35 1.496727 1 Xe dxy 39 0.566320 1 Xe dzz 32312 29 0.505786 1 Xe dxy 37 -0.329030 1 Xe dyy 32313 36 -0.284558 1 Xe dxz 34 -0.237290 1 Xe dxx 32314 33 0.191376 1 Xe dzz 23 -0.179140 1 Xe dxy 32315 32316 Vector 36 Occ=0.000000D+00 E= 3.694956D-01 32317 MO Center= 2.2D-15, -5.6D-15, 1.2D-14, r^2= 1.9D+00 32318 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32319 ----- ------------ --------------- ----- ------------ --------------- 32320 36 1.254450 1 Xe dxz 38 -0.885547 1 Xe dyz 32321 34 -0.502929 1 Xe dxx 30 0.423914 1 Xe dxz 32322 39 0.420884 1 Xe dzz 32 -0.299251 1 Xe dyz 32323 35 -0.270280 1 Xe dxy 28 -0.169954 1 Xe dxx 32324 24 -0.150142 1 Xe dxz 32325 32326 Vector 37 Occ=0.000000D+00 E= 1.243882D+00 32327 MO Center= 9.4D-16, 2.7D-16, -8.6D-16, r^2= 2.7D+00 32328 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32329 ----- ------------ --------------- ----- ------------ --------------- 32330 6 5.713354 1 Xe s 34 -2.740584 1 Xe dxx 32331 37 -2.740584 1 Xe dyy 39 -2.740584 1 Xe dzz 32332 28 1.609987 1 Xe dxx 31 1.609987 1 Xe dyy 32333 33 1.609987 1 Xe dzz 5 -1.504757 1 Xe s 32334 4 1.460744 1 Xe s 32335 32336 32337 Task times cpu: 2.4s wall: 2.4s 32338 32339 32340 NWChem Input Module 32341 ------------------- 32342 32343 32344 32345 NWChem DFT Module 32346 ----------------- 32347 32348 32349 32350 32351 Summary of "ao basis" -> "ao basis" (cartesian) 32352 ------------------------------------------------------------------------------ 32353 Tag Description Shells Functions and Types 32354 ---------------- ------------------------------ ------ --------------------- 32355 Xe user specified 14 39 6s5p3d 32356 32357 32358 Caching 1-el integrals 32359 32360 General Information 32361 ------------------- 32362 SCF calculation type: DFT 32363 Wavefunction type: closed shell. 32364 No. of atoms : 1 32365 No. of electrons : 54 32366 Alpha electrons : 27 32367 Beta electrons : 27 32368 Charge : 0 32369 Spin multiplicity: 1 32370 Use of symmetry is: off; symmetry adaption is: off 32371 Maximum number of iterations: 30 32372 AO basis - number of functions: 39 32373 number of shells: 14 32374 Convergence on energy requested: 1.00D-06 32375 Convergence on density requested: 1.00D-05 32376 Convergence on gradient requested: 5.00D-04 32377 32378 XC Information 32379 -------------- 32380 Slater Exchange Functional 1.000 local 32381 VWN V Correlation Functional 1.000 local 32382 32383 Grid Information 32384 ---------------- 32385 Grid used for XC integration: medium 32386 Radial quadrature: Mura-Knowles 32387 Angular quadrature: Lebedev. 32388 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 32389 --- ---------- --------- --------- --------- 32390 Xe 1.40 123 6.0 590 32391 Grid pruning is: on 32392 Number of quadrature shells: 123 32393 Spatial weights used: Erf1 32394 32395 Convergence Information 32396 ----------------------- 32397 Convergence aids based upon iterative change in 32398 total energy or number of iterations. 32399 Levelshifting, if invoked, occurs when the 32400 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 32401 DIIS, if invoked, will attempt to extrapolate 32402 using up to (NFOCK): 10 stored Fock matrices. 32403 32404 Damping( 0%) Levelshifting(0.5) DIIS 32405 --------------- ------------------- --------------- 32406 dE on: start ASAP start 32407 dE off: 2 iters 30 iters 30 iters 32408 32409 32410 Screening Tolerance Information 32411 ------------------------------- 32412 Density screening/tol_rho: 1.00D-10 32413 AO Gaussian exp screening on grid/accAOfunc: 14 32414 CD Gaussian exp screening on grid/accCDfunc: 20 32415 XC Gaussian exp screening on grid/accXCfunc: 20 32416 Schwarz screening/accCoul: 1.00D-08 32417 32418 ================================== 32419 === Current Density Functional === 32420 ================================== 32421 32422 1.00000000 FT97 (M Filatov, W Thiel, Mol.Phys. 91, 847 (1997) doi:10.1080/002689797170950) 32423 32424 Superposition of Atomic Density Guess 32425 ------------------------------------- 32426 32427 Sum of atomic energies: -7231.25406038 32428 32429 Non-variational initial energy 32430 ------------------------------ 32431 32432 Total energy = -7231.254059 32433 1-e energy = -9930.471514 32434 2-e energy = 2699.217456 32435 HOMO = -0.458186 32436 LUMO = 0.296206 32437 32438 Time after variat. SCF: 211.0 32439 Time prior to 1st pass: 211.0 32440 32441 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 32442 Record size in doubles = 12289 No. of grid_pts per rec = 3070 32443 Max. records in memory = 8 Max. recs in file = 253312716 32444 32445 32446 Memory utilization after 1st SCF pass: 32447 Heap Space remaining (MW): 13.00 13002926 32448 Stack Space remaining (MW): 13.11 13106904 32449 32450 convergence iter energy DeltaE RMS-Dens Diis-err time 32451 ---------------- ----- ----------------- --------- --------- --------- ------ 32452 d= 0,ls=0.0,diis 1 -7234.2397993494 -7.23D+03 1.55D-02 1.84D+00 211.4 32453 d= 0,ls=0.0,diis 2 -7234.2448518215 -5.05D-03 3.34D-03 1.58D-03 211.7 32454 d= 0,ls=0.0,diis 3 -7234.2449531637 -1.01D-04 1.47D-03 7.63D-04 212.1 32455 d= 0,ls=0.0,diis 4 -7234.2450732316 -1.20D-04 2.51D-05 2.52D-07 212.4 32456 d= 0,ls=0.0,diis 5 -7234.2450732390 -7.34D-09 4.76D-06 5.54D-09 212.8 32457 32458 32459 Total DFT energy = -7234.245073238986 32460 One electron energy = -9931.193981775865 32461 Coulomb energy = 2878.785148791916 32462 Exchange-Corr. energy = -181.836240255037 32463 Nuclear repulsion energy = 0.000000000000 32464 32465 Numeric. integr. density = 54.000000037270 32466 32467 Total iterative time = 1.8s 32468 32469 32470 32471 DFT Final Molecular Orbital Analysis 32472 ------------------------------------ 32473 32474 Vector 17 Occ=2.000000D+00 E=-5.097244D+00 32475 MO Center= -9.6D-16, -2.5D-16, -5.4D-16, r^2= 1.9D-01 32476 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32477 ----- ------------ --------------- ----- ------------ --------------- 32478 13 1.129432 1 Xe px 10 0.695301 1 Xe px 32479 15 0.370616 1 Xe pz 12 0.228159 1 Xe pz 32480 7 -0.203949 1 Xe px 32481 32482 Vector 18 Occ=2.000000D+00 E=-5.097244D+00 32483 MO Center= 5.2D-16, -1.0D-16, -1.2D-16, r^2= 1.9D-01 32484 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32485 ----- ------------ --------------- ----- ------------ --------------- 32486 14 1.181320 1 Xe py 11 0.727244 1 Xe py 32487 8 -0.213319 1 Xe py 32488 32489 Vector 19 Occ=2.000000D+00 E=-2.298711D+00 32490 MO Center= -8.2D-17, -4.2D-16, 2.9D-16, r^2= 2.5D-01 32491 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32492 ----- ------------ --------------- ----- ------------ --------------- 32493 33 1.045583 1 Xe dzz 31 -0.746719 1 Xe dyy 32494 27 -0.419394 1 Xe dzz 25 0.299517 1 Xe dyy 32495 28 -0.298864 1 Xe dxx 32496 32497 Vector 20 Occ=2.000000D+00 E=-2.298711D+00 32498 MO Center= 1.1D-16, 2.5D-16, -1.0D-16, r^2= 2.5D-01 32499 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32500 ----- ------------ --------------- ----- ------------ --------------- 32501 28 1.027355 1 Xe dxx 31 -0.772853 1 Xe dyy 32502 22 -0.412083 1 Xe dxx 25 0.310000 1 Xe dyy 32503 33 -0.254501 1 Xe dzz 30 -0.185400 1 Xe dxz 32504 32505 Vector 21 Occ=2.000000D+00 E=-2.298711D+00 32506 MO Center= 4.7D-17, 2.7D-17, 1.6D-17, r^2= 2.5D-01 32507 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32508 ----- ------------ --------------- ----- ------------ --------------- 32509 29 1.838311 1 Xe dxy 23 -0.737366 1 Xe dxy 32510 32 0.285386 1 Xe dyz 32511 32512 Vector 22 Occ=2.000000D+00 E=-2.298711D+00 32513 MO Center= -3.6D-17, -4.3D-17, 1.3D-16, r^2= 2.5D-01 32514 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32515 ----- ------------ --------------- ----- ------------ --------------- 32516 32 1.811644 1 Xe dyz 26 -0.726669 1 Xe dyz 32517 30 -0.321933 1 Xe dxz 29 -0.302888 1 Xe dxy 32518 32519 Vector 23 Occ=2.000000D+00 E=-2.298711D+00 32520 MO Center= 9.6D-17, 3.2D-17, 1.4D-16, r^2= 2.5D-01 32521 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32522 ----- ------------ --------------- ----- ------------ --------------- 32523 30 1.825958 1 Xe dxz 24 -0.732411 1 Xe dxz 32524 32 0.340496 1 Xe dyz 32525 32526 Vector 24 Occ=2.000000D+00 E=-6.587108D-01 32527 MO Center= 3.7D-16, -4.5D-16, 7.0D-16, r^2= 1.2D+00 32528 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32529 ----- ------------ --------------- ----- ------------ --------------- 32530 5 0.681482 1 Xe s 4 0.659120 1 Xe s 32531 6 -0.450111 1 Xe s 3 -0.287631 1 Xe s 32532 32533 Vector 25 Occ=2.000000D+00 E=-2.979474D-01 32534 MO Center= 1.0D-14, -6.9D-15, 6.0D-15, r^2= 1.8D+00 32535 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32536 ----- ------------ --------------- ----- ------------ --------------- 32537 16 0.733707 1 Xe px 18 0.531909 1 Xe pz 32538 13 0.437944 1 Xe px 15 0.317493 1 Xe pz 32539 17 -0.226415 1 Xe py 10 0.198020 1 Xe px 32540 19 0.193150 1 Xe px 32541 32542 Vector 26 Occ=2.000000D+00 E=-2.979474D-01 32543 MO Center= -5.8D-16, -7.7D-15, 6.4D-15, r^2= 1.8D+00 32544 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32545 ----- ------------ --------------- ----- ------------ --------------- 32546 18 0.743558 1 Xe pz 15 0.443824 1 Xe pz 32547 16 -0.423451 1 Xe px 17 0.374605 1 Xe py 32548 13 -0.252755 1 Xe px 14 0.223599 1 Xe py 32549 12 0.200679 1 Xe pz 21 0.195743 1 Xe pz 32550 32551 Vector 27 Occ=2.000000D+00 E=-2.979474D-01 32552 MO Center= 1.0D-14, -1.6D-15, -5.0D-15, r^2= 1.8D+00 32553 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32554 ----- ------------ --------------- ----- ------------ --------------- 32555 17 0.825182 1 Xe py 14 0.492545 1 Xe py 32556 16 0.393548 1 Xe px 13 0.234906 1 Xe px 32557 11 0.222708 1 Xe py 20 0.217230 1 Xe py 32558 18 -0.191604 1 Xe pz 32559 32560 Vector 28 Occ=0.000000D+00 E= 1.584968D-01 32561 MO Center= -1.8D-13, -1.9D-13, 4.0D-13, r^2= 4.1D+00 32562 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32563 ----- ------------ --------------- ----- ------------ --------------- 32564 6 4.748391 1 Xe s 5 1.797909 1 Xe s 32565 34 -1.134315 1 Xe dxx 37 -1.134315 1 Xe dyy 32566 39 -1.134315 1 Xe dzz 4 0.665779 1 Xe s 32567 28 0.596328 1 Xe dxx 31 0.596328 1 Xe dyy 32568 33 0.596328 1 Xe dzz 3 -0.390200 1 Xe s 32569 32570 Vector 29 Occ=0.000000D+00 E= 2.000020D-01 32571 MO Center= 2.2D-13, 1.2D-13, -4.1D-13, r^2= 5.0D+00 32572 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32573 ----- ------------ --------------- ----- ------------ --------------- 32574 21 -1.140903 1 Xe pz 18 1.042992 1 Xe pz 32575 19 0.614591 1 Xe px 16 -0.561848 1 Xe px 32576 15 0.422009 1 Xe pz 20 0.331378 1 Xe py 32577 17 -0.302940 1 Xe py 13 -0.227331 1 Xe px 32578 12 0.180930 1 Xe pz 32579 32580 Vector 30 Occ=0.000000D+00 E= 2.000020D-01 32581 MO Center= 1.2D-14, 2.0D-16, -2.4D-15, r^2= 5.0D+00 32582 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32583 ----- ------------ --------------- ----- ------------ --------------- 32584 19 -0.993758 1 Xe px 16 0.908475 1 Xe px 32585 21 -0.698144 1 Xe pz 18 0.638230 1 Xe pz 32586 20 -0.560564 1 Xe py 17 0.512457 1 Xe py 32587 13 0.367581 1 Xe px 15 0.258236 1 Xe pz 32588 14 0.207347 1 Xe py 10 0.157595 1 Xe px 32589 32590 Vector 31 Occ=0.000000D+00 E= 2.000020D-01 32591 MO Center= -4.1D-14, 8.3D-14, -4.0D-16, r^2= 5.0D+00 32592 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32593 ----- ------------ --------------- ----- ------------ --------------- 32594 20 -1.168396 1 Xe py 17 1.068125 1 Xe py 32595 19 0.651087 1 Xe px 16 -0.595212 1 Xe px 32596 14 0.432178 1 Xe py 13 -0.240831 1 Xe px 32597 11 0.185290 1 Xe py 32598 32599 Vector 32 Occ=0.000000D+00 E= 2.711060D-01 32600 MO Center= -2.3D-15, 3.8D-15, 1.0D-14, r^2= 1.9D+00 32601 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32602 ----- ------------ --------------- ----- ------------ --------------- 32603 39 1.040307 1 Xe dzz 37 -0.593783 1 Xe dyy 32604 34 -0.446525 1 Xe dxx 33 0.354939 1 Xe dzz 32605 31 -0.202591 1 Xe dyy 38 0.153515 1 Xe dyz 32606 28 -0.152348 1 Xe dxx 32607 32608 Vector 33 Occ=0.000000D+00 E= 2.711060D-01 32609 MO Center= -7.6D-15, 3.3D-15, 1.0D-16, r^2= 1.9D+00 32610 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32611 ----- ------------ --------------- ----- ------------ --------------- 32612 34 0.949583 1 Xe dxx 37 -0.860108 1 Xe dyy 32613 28 0.323985 1 Xe dxx 31 -0.293457 1 Xe dyy 32614 32615 Vector 34 Occ=0.000000D+00 E= 2.711060D-01 32616 MO Center= -6.7D-15, -1.7D-15, -9.4D-15, r^2= 1.9D+00 32617 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32618 ----- ------------ --------------- ----- ------------ --------------- 32619 35 1.257867 1 Xe dxy 38 1.155047 1 Xe dyz 32620 36 0.622362 1 Xe dxz 29 0.429167 1 Xe dxy 32621 32 0.394086 1 Xe dyz 30 0.212341 1 Xe dxz 32622 23 -0.153090 1 Xe dxy 32623 32624 Vector 35 Occ=0.000000D+00 E= 2.711060D-01 32625 MO Center= -1.6D-14, -6.1D-15, 1.2D-14, r^2= 1.9D+00 32626 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32627 ----- ------------ --------------- ----- ------------ --------------- 32628 35 1.305220 1 Xe dxy 38 -1.057715 1 Xe dyz 32629 36 -0.668414 1 Xe dxz 29 0.445323 1 Xe dxy 32630 32 -0.360878 1 Xe dyz 30 -0.228054 1 Xe dxz 32631 23 -0.158853 1 Xe dxy 32632 32633 Vector 36 Occ=0.000000D+00 E= 2.711060D-01 32634 MO Center= -1.5D-15, 8.0D-16, -2.0D-15, r^2= 1.9D+00 32635 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32636 ----- ------------ --------------- ----- ------------ --------------- 32637 36 1.571473 1 Xe dxz 38 -0.908792 1 Xe dyz 32638 30 0.536165 1 Xe dxz 32 -0.310067 1 Xe dyz 32639 24 -0.191258 1 Xe dxz 32640 32641 Vector 37 Occ=0.000000D+00 E= 1.115408D+00 32642 MO Center= 1.1D-15, 1.8D-15, -6.3D-16, r^2= 2.9D+00 32643 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32644 ----- ------------ --------------- ----- ------------ --------------- 32645 6 5.990330 1 Xe s 34 -2.791850 1 Xe dxx 32646 37 -2.791850 1 Xe dyy 39 -2.791850 1 Xe dzz 32647 28 1.550789 1 Xe dxx 31 1.550789 1 Xe dyy 32648 33 1.550789 1 Xe dzz 4 1.323775 1 Xe s 32649 5 -1.309901 1 Xe s 2 -0.153142 1 Xe s 32650 32651 32652 Task times cpu: 2.2s wall: 2.2s 32653 32654 32655 NWChem Input Module 32656 ------------------- 32657 32658 32659 32660 NWChem DFT Module 32661 ----------------- 32662 32663 32664 32665 32666 Summary of "ao basis" -> "ao basis" (cartesian) 32667 ------------------------------------------------------------------------------ 32668 Tag Description Shells Functions and Types 32669 ---------------- ------------------------------ ------ --------------------- 32670 Xe user specified 14 39 6s5p3d 32671 32672 32673 Caching 1-el integrals 32674 32675 General Information 32676 ------------------- 32677 SCF calculation type: DFT 32678 Wavefunction type: closed shell. 32679 No. of atoms : 1 32680 No. of electrons : 54 32681 Alpha electrons : 27 32682 Beta electrons : 27 32683 Charge : 0 32684 Spin multiplicity: 1 32685 Use of symmetry is: off; symmetry adaption is: off 32686 Maximum number of iterations: 30 32687 AO basis - number of functions: 39 32688 number of shells: 14 32689 Convergence on energy requested: 1.00D-06 32690 Convergence on density requested: 1.00D-05 32691 Convergence on gradient requested: 5.00D-04 32692 32693 XC Information 32694 -------------- 32695 Slater Exchange Functional 1.000 local 32696 VWN V Correlation Functional 1.000 local 32697 32698 Grid Information 32699 ---------------- 32700 Grid used for XC integration: medium 32701 Radial quadrature: Mura-Knowles 32702 Angular quadrature: Lebedev. 32703 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 32704 --- ---------- --------- --------- --------- 32705 Xe 1.40 123 6.0 590 32706 Grid pruning is: on 32707 Number of quadrature shells: 123 32708 Spatial weights used: Erf1 32709 32710 Convergence Information 32711 ----------------------- 32712 Convergence aids based upon iterative change in 32713 total energy or number of iterations. 32714 Levelshifting, if invoked, occurs when the 32715 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 32716 DIIS, if invoked, will attempt to extrapolate 32717 using up to (NFOCK): 10 stored Fock matrices. 32718 32719 Damping( 0%) Levelshifting(0.5) DIIS 32720 --------------- ------------------- --------------- 32721 dE on: start ASAP start 32722 dE off: 2 iters 30 iters 30 iters 32723 32724 32725 Screening Tolerance Information 32726 ------------------------------- 32727 Density screening/tol_rho: 1.00D-10 32728 AO Gaussian exp screening on grid/accAOfunc: 14 32729 CD Gaussian exp screening on grid/accCDfunc: 20 32730 XC Gaussian exp screening on grid/accXCfunc: 20 32731 Schwarz screening/accCoul: 1.00D-08 32732 32733 ================================== 32734 === Current Density Functional === 32735 ================================== 32736 32737 1.00000000 HCTH (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) 32738 32739 Superposition of Atomic Density Guess 32740 ------------------------------------- 32741 32742 Sum of atomic energies: -7231.25406038 32743 32744 Non-variational initial energy 32745 ------------------------------ 32746 32747 Total energy = -7231.254059 32748 1-e energy = -9930.471514 32749 2-e energy = 2699.217456 32750 HOMO = -0.458186 32751 LUMO = 0.296206 32752 32753 Time after variat. SCF: 213.2 32754 Time prior to 1st pass: 213.2 32755 32756 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 32757 Record size in doubles = 12289 No. of grid_pts per rec = 3070 32758 Max. records in memory = 8 Max. recs in file = 253312716 32759 32760 32761 Memory utilization after 1st SCF pass: 32762 Heap Space remaining (MW): 13.00 13002926 32763 Stack Space remaining (MW): 13.11 13106904 32764 32765 convergence iter energy DeltaE RMS-Dens Diis-err time 32766 ---------------- ----- ----------------- --------- --------- --------- ------ 32767 d= 0,ls=0.0,diis 1 -7238.6168114905 -7.24D+03 2.57D-02 6.35D+00 213.5 32768 d= 0,ls=0.0,diis 2 -7238.6245670132 -7.76D-03 1.25D-02 1.69D-02 213.9 32769 d= 0,ls=0.0,diis 3 -7238.6257421569 -1.18D-03 5.23D-03 8.83D-03 214.2 32770 d= 0,ls=0.0,diis 4 -7238.6270723860 -1.33D-03 4.12D-05 1.85D-07 214.6 32771 d= 0,ls=0.0,diis 5 -7238.6270724247 -3.87D-08 9.12D-06 2.04D-08 214.9 32772 32773 32774 Total DFT energy = -7238.627072424701 32775 One electron energy = -9934.097890104369 32776 Coulomb energy = 2881.775926632851 32777 Exchange-Corr. energy = -186.305108953183 32778 Nuclear repulsion energy = 0.000000000000 32779 32780 Numeric. integr. density = 54.000000030726 32781 32782 Total iterative time = 1.8s 32783 32784 32785 32786 DFT Final Molecular Orbital Analysis 32787 ------------------------------------ 32788 32789 Vector 17 Occ=2.000000D+00 E=-5.150051D+00 32790 MO Center= -3.5D-16, -3.0D-17, -2.0D-15, r^2= 1.9D-01 32791 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32792 ----- ------------ --------------- ----- ------------ --------------- 32793 15 0.955160 1 Xe pz 13 -0.675308 1 Xe px 32794 12 0.586484 1 Xe pz 10 -0.414650 1 Xe px 32795 14 0.227601 1 Xe py 9 -0.171811 1 Xe pz 32796 32797 Vector 18 Occ=2.000000D+00 E=-5.150051D+00 32798 MO Center= -4.2D-16, -1.2D-16, -2.6D-16, r^2= 1.9D-01 32799 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32800 ----- ------------ --------------- ----- ------------ --------------- 32801 14 1.043171 1 Xe py 11 0.640524 1 Xe py 32802 13 0.557475 1 Xe px 10 0.342298 1 Xe px 32803 8 -0.187642 1 Xe py 32804 32805 Vector 19 Occ=2.000000D+00 E=-2.349306D+00 32806 MO Center= -3.4D-17, -9.4D-17, 1.4D-15, r^2= 2.5D-01 32807 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32808 ----- ------------ --------------- ----- ------------ --------------- 32809 28 1.018217 1 Xe dxx 33 -0.699510 1 Xe dzz 32810 29 -0.487019 1 Xe dxy 22 -0.406190 1 Xe dxx 32811 31 -0.318707 1 Xe dyy 27 0.279050 1 Xe dzz 32812 23 0.194283 1 Xe dxy 32813 32814 Vector 20 Occ=2.000000D+00 E=-2.349306D+00 32815 MO Center= 1.8D-16, 1.6D-17, 1.2D-15, r^2= 2.5D-01 32816 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32817 ----- ------------ --------------- ----- ------------ --------------- 32818 29 1.097238 1 Xe dxy 31 0.756879 1 Xe dyy 32819 33 -0.747578 1 Xe dzz 23 -0.437713 1 Xe dxy 32820 25 -0.301936 1 Xe dyy 27 0.298226 1 Xe dzz 32821 32822 Vector 21 Occ=2.000000D+00 E=-2.349306D+00 32823 MO Center= -1.6D-16, -2.5D-16, -5.9D-18, r^2= 2.5D-01 32824 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32825 ----- ------------ --------------- ----- ------------ --------------- 32826 29 1.408852 1 Xe dxy 31 -0.700505 1 Xe dyy 32827 23 -0.562023 1 Xe dxy 28 0.358277 1 Xe dxx 32828 33 0.342228 1 Xe dzz 25 0.279447 1 Xe dyy 32829 32 0.164336 1 Xe dyz 32830 32831 Vector 22 Occ=2.000000D+00 E=-2.349306D+00 32832 MO Center= -2.5D-17, -1.1D-16, 2.3D-17, r^2= 2.5D-01 32833 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32834 ----- ------------ --------------- ----- ------------ --------------- 32835 32 1.752212 1 Xe dyz 26 -0.698997 1 Xe dyz 32836 30 0.602749 1 Xe dxz 29 -0.249731 1 Xe dxy 32837 24 -0.240450 1 Xe dxz 32838 32839 Vector 23 Occ=2.000000D+00 E=-2.349306D+00 32840 MO Center= -9.5D-18, -2.0D-17, -1.4D-16, r^2= 2.5D-01 32841 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32842 ----- ------------ --------------- ----- ------------ --------------- 32843 30 1.762033 1 Xe dxz 24 -0.702915 1 Xe dxz 32844 32 -0.618700 1 Xe dyz 26 0.246813 1 Xe dyz 32845 32846 Vector 24 Occ=2.000000D+00 E=-6.674497D-01 32847 MO Center= -1.5D-15, 4.7D-16, -5.6D-16, r^2= 1.2D+00 32848 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32849 ----- ------------ --------------- ----- ------------ --------------- 32850 5 0.698228 1 Xe s 4 0.662764 1 Xe s 32851 6 -0.409302 1 Xe s 3 -0.288167 1 Xe s 32852 32853 Vector 25 Occ=2.000000D+00 E=-3.047492D-01 32854 MO Center= -2.8D-15, 2.5D-16, 1.9D-15, r^2= 1.7D+00 32855 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32856 ----- ------------ --------------- ----- ------------ --------------- 32857 17 0.847517 1 Xe py 14 0.499012 1 Xe py 32858 18 -0.439413 1 Xe pz 15 -0.258723 1 Xe pz 32859 11 0.224620 1 Xe py 20 0.198147 1 Xe py 32860 32861 Vector 26 Occ=2.000000D+00 E=-3.047492D-01 32862 MO Center= -4.6D-16, 2.2D-15, 1.3D-15, r^2= 1.7D+00 32863 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32864 ----- ------------ --------------- ----- ------------ --------------- 32865 18 0.844889 1 Xe pz 15 0.497465 1 Xe pz 32866 17 0.438312 1 Xe py 14 0.258075 1 Xe py 32867 12 0.223923 1 Xe pz 21 0.197533 1 Xe pz 32868 32869 Vector 27 Occ=2.000000D+00 E=-3.047492D-01 32870 MO Center= 1.5D-15, 1.5D-15, 4.2D-15, r^2= 1.7D+00 32871 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32872 ----- ------------ --------------- ----- ------------ --------------- 32873 16 0.951812 1 Xe px 13 0.560420 1 Xe px 32874 10 0.252261 1 Xe px 19 0.222531 1 Xe px 32875 32876 Vector 28 Occ=0.000000D+00 E= 1.561552D-01 32877 MO Center= -4.5D-13, 1.1D-12, -2.1D-13, r^2= 4.2D+00 32878 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32879 ----- ------------ --------------- ----- ------------ --------------- 32880 6 4.882156 1 Xe s 5 1.742781 1 Xe s 32881 34 -1.197524 1 Xe dxx 37 -1.197524 1 Xe dyy 32882 39 -1.197524 1 Xe dzz 4 0.741237 1 Xe s 32883 28 0.657540 1 Xe dxx 31 0.657540 1 Xe dyy 32884 33 0.657540 1 Xe dzz 3 -0.386782 1 Xe s 32885 32886 Vector 29 Occ=0.000000D+00 E= 1.907542D-01 32887 MO Center= 1.1D-14, -1.1D-12, -1.6D-13, r^2= 5.0D+00 32888 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32889 ----- ------------ --------------- ----- ------------ --------------- 32890 20 1.323905 1 Xe py 17 -1.190892 1 Xe py 32891 14 -0.476174 1 Xe py 21 0.216111 1 Xe pz 32892 11 -0.203182 1 Xe py 18 -0.194398 1 Xe pz 32893 32894 Vector 30 Occ=0.000000D+00 E= 1.907542D-01 32895 MO Center= -1.7D-14, -3.5D-15, 2.0D-14, r^2= 5.0D+00 32896 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32897 ----- ------------ --------------- ----- ------------ --------------- 32898 21 1.027730 1 Xe pz 18 -0.924474 1 Xe pz 32899 19 -0.843211 1 Xe px 16 0.758493 1 Xe px 32900 15 -0.369648 1 Xe pz 13 0.303281 1 Xe px 32901 20 -0.180546 1 Xe py 17 0.162406 1 Xe py 32902 12 -0.157728 1 Xe pz 32903 32904 Vector 31 Occ=0.000000D+00 E= 1.907542D-01 32905 MO Center= 4.5D-13, -7.9D-14, 3.5D-13, r^2= 5.0D+00 32906 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32907 ----- ------------ --------------- ----- ------------ --------------- 32908 19 1.043275 1 Xe px 16 -0.938458 1 Xe px 32909 21 0.834804 1 Xe pz 18 -0.750931 1 Xe pz 32910 13 -0.375239 1 Xe px 15 -0.300257 1 Xe pz 32911 10 -0.160114 1 Xe px 32912 32913 Vector 32 Occ=0.000000D+00 E= 2.681665D-01 32914 MO Center= 5.9D-16, -4.0D-15, 5.3D-15, r^2= 1.9D+00 32915 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32916 ----- ------------ --------------- ----- ------------ --------------- 32917 36 1.002517 1 Xe dxz 39 0.763029 1 Xe dzz 32918 38 -0.631542 1 Xe dyz 34 -0.494866 1 Xe dxx 32919 30 0.336778 1 Xe dxz 35 -0.320464 1 Xe dxy 32920 37 -0.268163 1 Xe dyy 33 0.256326 1 Xe dzz 32921 32 -0.212155 1 Xe dyz 28 -0.166241 1 Xe dxx 32922 32923 Vector 33 Occ=0.000000D+00 E= 2.681665D-01 32924 MO Center= 2.4D-15, -2.5D-16, 1.8D-15, r^2= 1.9D+00 32925 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32926 ----- ------------ --------------- ----- ------------ --------------- 32927 37 0.933754 1 Xe dyy 36 0.654568 1 Xe dxz 32928 39 -0.553442 1 Xe dzz 34 -0.380312 1 Xe dxx 32929 35 -0.367770 1 Xe dxy 31 0.313678 1 Xe dyy 32930 38 -0.308612 1 Xe dyz 30 0.219890 1 Xe dxz 32931 33 -0.185919 1 Xe dzz 32932 32933 Vector 34 Occ=0.000000D+00 E= 2.681665D-01 32934 MO Center= 2.8D-15, 1.3D-14, -1.6D-15, r^2= 1.9D+00 32935 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32936 ----- ------------ --------------- ----- ------------ --------------- 32937 38 1.388000 1 Xe dyz 36 0.960199 1 Xe dxz 32938 35 0.664220 1 Xe dxy 32 0.466274 1 Xe dyz 32939 30 0.322562 1 Xe dxz 29 0.223133 1 Xe dxy 32940 26 -0.165271 1 Xe dyz 32941 32942 Vector 35 Occ=0.000000D+00 E= 2.681665D-01 32943 MO Center= 6.8D-15, 1.1D-14, -4.3D-15, r^2= 1.9D+00 32944 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32945 ----- ------------ --------------- ----- ------------ --------------- 32946 35 1.615315 1 Xe dxy 38 -0.804665 1 Xe dyz 32947 29 0.542636 1 Xe dxy 32 -0.270313 1 Xe dyz 32948 23 -0.192337 1 Xe dxy 32949 32950 Vector 36 Occ=0.000000D+00 E= 2.681665D-01 32951 MO Center= -7.2D-16, -5.5D-16, -1.2D-15, r^2= 1.9D+00 32952 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32953 ----- ------------ --------------- ----- ------------ --------------- 32954 36 0.973777 1 Xe dxz 34 0.836097 1 Xe dxx 32955 38 -0.486313 1 Xe dyz 39 -0.458254 1 Xe dzz 32956 37 -0.377843 1 Xe dyy 30 0.327123 1 Xe dxz 32957 28 0.280872 1 Xe dxx 32 -0.163368 1 Xe dyz 32958 33 -0.153942 1 Xe dzz 32959 32960 Vector 37 Occ=0.000000D+00 E= 1.120921D+00 32961 MO Center= 1.6D-15, -5.4D-15, 1.8D-15, r^2= 2.8D+00 32962 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32963 ----- ------------ --------------- ----- ------------ --------------- 32964 6 5.864993 1 Xe s 34 -2.748743 1 Xe dxx 32965 37 -2.748743 1 Xe dyy 39 -2.748743 1 Xe dzz 32966 28 1.468595 1 Xe dxx 31 1.468595 1 Xe dyy 32967 33 1.468595 1 Xe dzz 5 -1.292804 1 Xe s 32968 4 1.184963 1 Xe s 2 -0.154301 1 Xe s 32969 32970 32971 Task times cpu: 2.2s wall: 2.2s 32972 32973 32974 NWChem Input Module 32975 ------------------- 32976 32977 32978 32979 NWChem DFT Module 32980 ----------------- 32981 32982 32983 32984 32985 Summary of "ao basis" -> "ao basis" (cartesian) 32986 ------------------------------------------------------------------------------ 32987 Tag Description Shells Functions and Types 32988 ---------------- ------------------------------ ------ --------------------- 32989 Xe user specified 14 39 6s5p3d 32990 32991 32992 Caching 1-el integrals 32993 32994 General Information 32995 ------------------- 32996 SCF calculation type: DFT 32997 Wavefunction type: closed shell. 32998 No. of atoms : 1 32999 No. of electrons : 54 33000 Alpha electrons : 27 33001 Beta electrons : 27 33002 Charge : 0 33003 Spin multiplicity: 1 33004 Use of symmetry is: off; symmetry adaption is: off 33005 Maximum number of iterations: 30 33006 AO basis - number of functions: 39 33007 number of shells: 14 33008 Convergence on energy requested: 1.00D-06 33009 Convergence on density requested: 1.00D-05 33010 Convergence on gradient requested: 5.00D-04 33011 33012 XC Information 33013 -------------- 33014 Slater Exchange Functional 1.000 local 33015 VWN V Correlation Functional 1.000 local 33016 33017 Grid Information 33018 ---------------- 33019 Grid used for XC integration: medium 33020 Radial quadrature: Mura-Knowles 33021 Angular quadrature: Lebedev. 33022 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 33023 --- ---------- --------- --------- --------- 33024 Xe 1.40 123 6.0 590 33025 Grid pruning is: on 33026 Number of quadrature shells: 123 33027 Spatial weights used: Erf1 33028 33029 Convergence Information 33030 ----------------------- 33031 Convergence aids based upon iterative change in 33032 total energy or number of iterations. 33033 Levelshifting, if invoked, occurs when the 33034 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 33035 DIIS, if invoked, will attempt to extrapolate 33036 using up to (NFOCK): 10 stored Fock matrices. 33037 33038 Damping( 0%) Levelshifting(0.5) DIIS 33039 --------------- ------------------- --------------- 33040 dE on: start ASAP start 33041 dE off: 2 iters 30 iters 30 iters 33042 33043 33044 Screening Tolerance Information 33045 ------------------------------- 33046 Density screening/tol_rho: 1.00D-10 33047 AO Gaussian exp screening on grid/accAOfunc: 14 33048 CD Gaussian exp screening on grid/accCDfunc: 20 33049 XC Gaussian exp screening on grid/accXCfunc: 20 33050 Schwarz screening/accCoul: 1.00D-08 33051 33052 ================================== 33053 === Current Density Functional === 33054 ================================== 33055 33056 1.00000000 HCTH120 (AD Boese, NL Doltsinis, NC Handy, M Sprik, J.Chem.Phys. 112, 1670 (2000) doi:10.1063/1.480732) 33057 33058 Superposition of Atomic Density Guess 33059 ------------------------------------- 33060 33061 Sum of atomic energies: -7231.25406038 33062 33063 Non-variational initial energy 33064 ------------------------------ 33065 33066 Total energy = -7231.254059 33067 1-e energy = -9930.471514 33068 2-e energy = 2699.217456 33069 HOMO = -0.458186 33070 LUMO = 0.296206 33071 33072 Time after variat. SCF: 215.4 33073 Time prior to 1st pass: 215.4 33074 33075 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 33076 Record size in doubles = 12289 No. of grid_pts per rec = 3070 33077 Max. records in memory = 8 Max. recs in file = 253312716 33078 33079 33080 Memory utilization after 1st SCF pass: 33081 Heap Space remaining (MW): 13.00 13002926 33082 Stack Space remaining (MW): 13.11 13106904 33083 33084 convergence iter energy DeltaE RMS-Dens Diis-err time 33085 ---------------- ----- ----------------- --------- --------- --------- ------ 33086 d= 0,ls=0.0,diis 1 -7238.4244876695 -7.24D+03 2.47D-02 6.74D+00 215.7 33087 d= 0,ls=0.0,diis 2 -7238.4322735656 -7.79D-03 1.22D-02 1.55D-02 216.1 33088 d= 0,ls=0.0,diis 3 -7238.4332288038 -9.55D-04 5.27D-03 8.66D-03 216.4 33089 d= 0,ls=0.0,diis 4 -7238.4345697084 -1.34D-03 7.04D-05 6.17D-07 216.8 33090 d= 0,ls=0.0,diis 5 -7238.4345698549 -1.47D-07 1.36D-05 4.46D-08 217.1 33091 d= 0,ls=0.0,diis 6 -7238.4345698645 -9.60D-09 6.41D-08 9.76D-13 217.5 33092 33093 33094 Total DFT energy = -7238.434569864499 33095 One electron energy = -9933.821652283537 33096 Coulomb energy = 2881.490343103496 33097 Exchange-Corr. energy = -186.103260684459 33098 Nuclear repulsion energy = 0.000000000000 33099 33100 Numeric. integr. density = 54.000000032057 33101 33102 Total iterative time = 2.1s 33103 33104 33105 33106 DFT Final Molecular Orbital Analysis 33107 ------------------------------------ 33108 33109 Vector 17 Occ=2.000000D+00 E=-5.154809D+00 33110 MO Center= 1.1D-17, -5.3D-16, 5.2D-16, r^2= 1.9D-01 33111 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33112 ----- ------------ --------------- ----- ------------ --------------- 33113 15 1.184098 1 Xe pz 12 0.727132 1 Xe pz 33114 9 -0.213026 1 Xe pz 33115 33116 Vector 18 Occ=2.000000D+00 E=-5.154809D+00 33117 MO Center= -1.1D-16, 2.0D-16, -3.1D-16, r^2= 1.9D-01 33118 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33119 ----- ------------ --------------- ----- ------------ --------------- 33120 13 1.177072 1 Xe px 10 0.722818 1 Xe px 33121 7 -0.211762 1 Xe px 14 0.164446 1 Xe py 33122 33123 Vector 19 Occ=2.000000D+00 E=-2.354585D+00 33124 MO Center= 1.5D-16, 4.1D-16, 2.5D-17, r^2= 2.5D-01 33125 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33126 ----- ------------ --------------- ----- ------------ --------------- 33127 31 0.990304 1 Xe dyy 33 -0.809741 1 Xe dzz 33128 25 -0.395104 1 Xe dyy 32 0.363231 1 Xe dyz 33129 27 0.323065 1 Xe dzz 28 -0.180562 1 Xe dxx 33130 29 0.157181 1 Xe dxy 33131 33132 Vector 20 Occ=2.000000D+00 E=-2.354585D+00 33133 MO Center= 6.8D-18, 4.9D-17, 1.6D-17, r^2= 2.5D-01 33134 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33135 ----- ------------ --------------- ----- ------------ --------------- 33136 29 1.807595 1 Xe dxy 23 -0.721181 1 Xe dxy 33137 32 0.293233 1 Xe dyz 30 0.281756 1 Xe dxz 33138 33139 Vector 21 Occ=2.000000D+00 E=-2.354585D+00 33140 MO Center= -4.9D-17, -5.0D-18, 6.3D-17, r^2= 2.5D-01 33141 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33142 ----- ------------ --------------- ----- ------------ --------------- 33143 30 1.838865 1 Xe dxz 24 -0.733657 1 Xe dxz 33144 29 -0.293182 1 Xe dxy 33145 33146 Vector 22 Occ=2.000000D+00 E=-2.354585D+00 33147 MO Center= -2.3D-16, 2.8D-16, -1.3D-16, r^2= 2.5D-01 33148 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33149 ----- ------------ --------------- ----- ------------ --------------- 33150 32 1.132647 1 Xe dyz 28 0.851953 1 Xe dxx 33151 26 -0.451895 1 Xe dyz 33 -0.444245 1 Xe dzz 33152 31 -0.407708 1 Xe dyy 22 -0.339906 1 Xe dxx 33153 27 0.177242 1 Xe dzz 25 0.162665 1 Xe dyy 33154 33155 Vector 23 Occ=2.000000D+00 E=-2.354585D+00 33156 MO Center= -2.2D-16, -8.6D-16, -1.1D-15, r^2= 2.5D-01 33157 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33158 ----- ------------ --------------- ----- ------------ --------------- 33159 32 1.412129 1 Xe dyz 28 -0.629157 1 Xe dxx 33160 26 -0.563401 1 Xe dyz 33 0.536500 1 Xe dzz 33161 29 -0.317373 1 Xe dxy 22 0.251016 1 Xe dxx 33162 27 -0.214049 1 Xe dzz 33163 33164 Vector 24 Occ=2.000000D+00 E=-6.715370D-01 33165 MO Center= 1.7D-15, 1.6D-15, -6.8D-16, r^2= 1.2D+00 33166 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33167 ----- ------------ --------------- ----- ------------ --------------- 33168 5 0.699909 1 Xe s 4 0.663810 1 Xe s 33169 6 -0.422314 1 Xe s 3 -0.288759 1 Xe s 33170 33171 Vector 25 Occ=2.000000D+00 E=-3.082218D-01 33172 MO Center= 1.2D-14, 5.5D-15, -2.3D-15, r^2= 1.7D+00 33173 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33174 ----- ------------ --------------- ----- ------------ --------------- 33175 17 0.928820 1 Xe py 14 0.547848 1 Xe py 33176 11 0.246682 1 Xe py 20 0.222861 1 Xe py 33177 18 -0.199076 1 Xe pz 33178 33179 Vector 26 Occ=2.000000D+00 E=-3.082218D-01 33180 MO Center= 1.6D-15, -5.9D-16, -6.7D-15, r^2= 1.7D+00 33181 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33182 ----- ------------ --------------- ----- ------------ --------------- 33183 18 0.910604 1 Xe pz 15 0.537104 1 Xe pz 33184 12 0.241845 1 Xe pz 21 0.218491 1 Xe pz 33185 17 0.200630 1 Xe py 16 0.183437 1 Xe px 33186 33187 Vector 27 Occ=2.000000D+00 E=-3.082218D-01 33188 MO Center= 3.4D-15, 3.3D-16, 8.0D-16, r^2= 1.7D+00 33189 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33190 ----- ------------ --------------- ----- ------------ --------------- 33191 16 0.932035 1 Xe px 13 0.549744 1 Xe px 33192 10 0.247536 1 Xe px 19 0.223633 1 Xe px 33193 18 -0.185122 1 Xe pz 33194 33195 Vector 28 Occ=0.000000D+00 E= 1.450484D-01 33196 MO Center= -9.8D-14, -1.4D-13, 1.5D-14, r^2= 4.2D+00 33197 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33198 ----- ------------ --------------- ----- ------------ --------------- 33199 6 4.911508 1 Xe s 5 1.732351 1 Xe s 33200 34 -1.211797 1 Xe dxx 37 -1.211797 1 Xe dyy 33201 39 -1.211797 1 Xe dzz 4 0.757963 1 Xe s 33202 28 0.670391 1 Xe dxx 31 0.670391 1 Xe dyy 33203 33 0.670391 1 Xe dzz 3 -0.386927 1 Xe s 33204 33205 Vector 29 Occ=0.000000D+00 E= 1.795542D-01 33206 MO Center= -8.3D-15, 1.3D-13, -6.1D-15, r^2= 5.0D+00 33207 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33208 ----- ------------ --------------- ----- ------------ --------------- 33209 20 1.338218 1 Xe py 17 -1.207915 1 Xe py 33210 14 -0.483755 1 Xe py 11 -0.206500 1 Xe py 33211 33212 Vector 30 Occ=0.000000D+00 E= 1.795542D-01 33213 MO Center= 5.6D-16, -6.1D-16, 2.6D-16, r^2= 5.0D+00 33214 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33215 ----- ------------ --------------- ----- ------------ --------------- 33216 21 1.338742 1 Xe pz 18 -1.208388 1 Xe pz 33217 15 -0.483945 1 Xe pz 12 -0.206581 1 Xe pz 33218 33219 Vector 31 Occ=0.000000D+00 E= 1.795542D-01 33220 MO Center= 1.1D-13, 4.8D-16, -1.9D-15, r^2= 5.0D+00 33221 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33222 ----- ------------ --------------- ----- ------------ --------------- 33223 19 1.340237 1 Xe px 16 -1.209737 1 Xe px 33224 13 -0.484485 1 Xe px 10 -0.206812 1 Xe px 33225 33226 Vector 32 Occ=0.000000D+00 E= 2.664944D-01 33227 MO Center= -1.6D-14, 1.6D-15, 6.5D-15, r^2= 1.9D+00 33228 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33229 ----- ------------ --------------- ----- ------------ --------------- 33230 34 0.980673 1 Xe dxx 35 -0.603478 1 Xe dxy 33231 39 -0.572499 1 Xe dzz 37 -0.408174 1 Xe dyy 33232 28 0.329509 1 Xe dxx 29 -0.202770 1 Xe dxy 33233 33 -0.192361 1 Xe dzz 33234 33235 Vector 33 Occ=0.000000D+00 E= 2.664944D-01 33236 MO Center= -1.7D-16, 7.6D-16, -2.6D-15, r^2= 1.9D+00 33237 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33238 ----- ------------ --------------- ----- ------------ --------------- 33239 39 -0.876749 1 Xe dzz 37 0.865351 1 Xe dyy 33240 35 0.474074 1 Xe dxy 33 -0.294590 1 Xe dzz 33241 31 0.290760 1 Xe dyy 38 -0.201890 1 Xe dyz 33242 29 0.159290 1 Xe dxy 33243 33244 Vector 34 Occ=0.000000D+00 E= 2.664944D-01 33245 MO Center= -5.0D-15, -1.5D-15, 1.3D-15, r^2= 1.9D+00 33246 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33247 ----- ------------ --------------- ----- ------------ --------------- 33248 35 1.552778 1 Xe dxy 29 0.521737 1 Xe dxy 33249 38 -0.493140 1 Xe dyz 37 -0.429106 1 Xe dyy 33250 34 0.369980 1 Xe dxx 23 -0.184953 1 Xe dxy 33251 32 -0.165696 1 Xe dyz 33252 33253 Vector 35 Occ=0.000000D+00 E= 2.664944D-01 33254 MO Center= -3.1D-16, 1.3D-15, -1.3D-15, r^2= 1.9D+00 33255 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33256 ----- ------------ --------------- ----- ------------ --------------- 33257 38 1.692814 1 Xe dyz 32 0.568790 1 Xe dyz 33258 35 0.550968 1 Xe dxy 36 0.361833 1 Xe dxz 33259 26 -0.201633 1 Xe dyz 29 0.185126 1 Xe dxy 33260 33261 Vector 36 Occ=0.000000D+00 E= 2.664944D-01 33262 MO Center= -1.4D-15, 1.9D-16, 2.2D-15, r^2= 1.9D+00 33263 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33264 ----- ------------ --------------- ----- ------------ --------------- 33265 36 1.777414 1 Xe dxz 30 0.597215 1 Xe dxz 33266 38 -0.369034 1 Xe dyz 24 -0.211710 1 Xe dxz 33267 33268 Vector 37 Occ=0.000000D+00 E= 1.111156D+00 33269 MO Center= -2.2D-16, -3.1D-16, -3.1D-15, r^2= 2.8D+00 33270 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33271 ----- ------------ --------------- ----- ------------ --------------- 33272 6 5.844961 1 Xe s 34 -2.745396 1 Xe dxx 33273 37 -2.745396 1 Xe dyy 39 -2.745396 1 Xe dzz 33274 28 1.472807 1 Xe dxx 31 1.472807 1 Xe dyy 33275 33 1.472807 1 Xe dzz 5 -1.304249 1 Xe s 33276 4 1.196061 1 Xe s 2 -0.153871 1 Xe s 33277 33278 33279 Task times cpu: 2.5s wall: 2.5s 33280 33281 33282 NWChem Input Module 33283 ------------------- 33284 33285 33286 33287 NWChem DFT Module 33288 ----------------- 33289 33290 33291 33292 33293 Summary of "ao basis" -> "ao basis" (cartesian) 33294 ------------------------------------------------------------------------------ 33295 Tag Description Shells Functions and Types 33296 ---------------- ------------------------------ ------ --------------------- 33297 Xe user specified 14 39 6s5p3d 33298 33299 33300 Caching 1-el integrals 33301 33302 General Information 33303 ------------------- 33304 SCF calculation type: DFT 33305 Wavefunction type: closed shell. 33306 No. of atoms : 1 33307 No. of electrons : 54 33308 Alpha electrons : 27 33309 Beta electrons : 27 33310 Charge : 0 33311 Spin multiplicity: 1 33312 Use of symmetry is: off; symmetry adaption is: off 33313 Maximum number of iterations: 30 33314 AO basis - number of functions: 39 33315 number of shells: 14 33316 Convergence on energy requested: 1.00D-06 33317 Convergence on density requested: 1.00D-05 33318 Convergence on gradient requested: 5.00D-04 33319 33320 XC Information 33321 -------------- 33322 Slater Exchange Functional 1.000 local 33323 VWN V Correlation Functional 1.000 local 33324 33325 Grid Information 33326 ---------------- 33327 Grid used for XC integration: medium 33328 Radial quadrature: Mura-Knowles 33329 Angular quadrature: Lebedev. 33330 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 33331 --- ---------- --------- --------- --------- 33332 Xe 1.40 123 6.0 590 33333 Grid pruning is: on 33334 Number of quadrature shells: 123 33335 Spatial weights used: Erf1 33336 33337 Convergence Information 33338 ----------------------- 33339 Convergence aids based upon iterative change in 33340 total energy or number of iterations. 33341 Levelshifting, if invoked, occurs when the 33342 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 33343 DIIS, if invoked, will attempt to extrapolate 33344 using up to (NFOCK): 10 stored Fock matrices. 33345 33346 Damping( 0%) Levelshifting(0.5) DIIS 33347 --------------- ------------------- --------------- 33348 dE on: start ASAP start 33349 dE off: 2 iters 30 iters 30 iters 33350 33351 33352 Screening Tolerance Information 33353 ------------------------------- 33354 Density screening/tol_rho: 1.00D-10 33355 AO Gaussian exp screening on grid/accAOfunc: 14 33356 CD Gaussian exp screening on grid/accCDfunc: 20 33357 XC Gaussian exp screening on grid/accXCfunc: 20 33358 Schwarz screening/accCoul: 1.00D-08 33359 33360 ================================== 33361 === Current Density Functional === 33362 ================================== 33363 33364 1.00000000 HCTH147 (AD Boese, NL Doltsinis, NC Handy, M Sprik, J.Chem.Phys. 112, 1670 (2000) doi:10.1063/1.480732) 33365 33366 Superposition of Atomic Density Guess 33367 ------------------------------------- 33368 33369 Sum of atomic energies: -7231.25406038 33370 33371 Non-variational initial energy 33372 ------------------------------ 33373 33374 Total energy = -7231.254059 33375 1-e energy = -9930.471514 33376 2-e energy = 2699.217456 33377 HOMO = -0.458186 33378 LUMO = 0.296206 33379 33380 Time after variat. SCF: 217.9 33381 Time prior to 1st pass: 217.9 33382 33383 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 33384 Record size in doubles = 12289 No. of grid_pts per rec = 3070 33385 Max. records in memory = 8 Max. recs in file = 253312716 33386 33387 33388 Memory utilization after 1st SCF pass: 33389 Heap Space remaining (MW): 13.00 13002926 33390 Stack Space remaining (MW): 13.11 13106904 33391 33392 convergence iter energy DeltaE RMS-Dens Diis-err time 33393 ---------------- ----- ----------------- --------- --------- --------- ------ 33394 d= 0,ls=0.0,diis 1 -7238.1362388089 -7.24D+03 2.49D-02 6.90D+00 218.2 33395 d= 0,ls=0.0,diis 2 -7238.1441081514 -7.87D-03 1.23D-02 1.59D-02 218.6 33396 d= 0,ls=0.0,diis 3 -7238.1451325014 -1.02D-03 5.24D-03 8.71D-03 218.9 33397 d= 0,ls=0.0,diis 4 -7238.1464693958 -1.34D-03 5.57D-05 3.57D-07 219.3 33398 d= 0,ls=0.0,diis 5 -7238.1464694781 -8.23D-08 1.16D-05 3.30D-08 219.6 33399 d= 0,ls=0.0,diis 6 -7238.1464694852 -7.11D-09 4.52D-08 4.89D-13 220.0 33400 33401 33402 Total DFT energy = -7238.146469485239 33403 One electron energy = -9933.885491825617 33404 Coulomb energy = 2881.555355684601 33405 Exchange-Corr. energy = -185.816333344223 33406 Nuclear repulsion energy = 0.000000000000 33407 33408 Numeric. integr. density = 54.000000031596 33409 33410 Total iterative time = 2.1s 33411 33412 33413 33414 DFT Final Molecular Orbital Analysis 33415 ------------------------------------ 33416 33417 Vector 17 Occ=2.000000D+00 E=-5.153914D+00 33418 MO Center= -1.5D-17, -4.5D-16, 2.3D-16, r^2= 1.9D-01 33419 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33420 ----- ------------ --------------- ----- ------------ --------------- 33421 14 1.013514 1 Xe py 11 0.622416 1 Xe py 33422 15 -0.621187 1 Xe pz 12 -0.381482 1 Xe pz 33423 8 -0.182361 1 Xe py 33424 33425 Vector 18 Occ=2.000000D+00 E=-5.153914D+00 33426 MO Center= 1.8D-16, -7.4D-17, 3.1D-16, r^2= 1.9D-01 33427 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33428 ----- ------------ --------------- ----- ------------ --------------- 33429 15 1.007424 1 Xe pz 14 0.626408 1 Xe py 33430 12 0.618677 1 Xe pz 11 0.384688 1 Xe py 33431 9 -0.181265 1 Xe pz 33432 33433 Vector 19 Occ=2.000000D+00 E=-2.353658D+00 33434 MO Center= 1.4D-16, -4.1D-16, -4.1D-18, r^2= 2.5D-01 33435 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33436 ----- ------------ --------------- ----- ------------ --------------- 33437 29 1.845069 1 Xe dxy 23 -0.736210 1 Xe dxy 33438 32 0.267993 1 Xe dyz 33439 33440 Vector 20 Occ=2.000000D+00 E=-2.353658D+00 33441 MO Center= 2.1D-16, -2.1D-16, 2.4D-16, r^2= 2.5D-01 33442 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33443 ----- ------------ --------------- ----- ------------ --------------- 33444 33 1.043929 1 Xe dzz 31 -0.714158 1 Xe dyy 33445 27 -0.416544 1 Xe dzz 28 -0.329771 1 Xe dxx 33446 25 0.284960 1 Xe dyy 32 -0.218396 1 Xe dyz 33447 30 -0.173514 1 Xe dxz 33448 33449 Vector 21 Occ=2.000000D+00 E=-2.353658D+00 33450 MO Center= 4.9D-16, 3.6D-16, 2.1D-16, r^2= 2.5D-01 33451 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33452 ----- ------------ --------------- ----- ------------ --------------- 33453 30 1.464013 1 Xe dxz 32 1.117003 1 Xe dyz 33454 24 -0.584163 1 Xe dxz 26 -0.445701 1 Xe dyz 33455 29 -0.171902 1 Xe dxy 33456 33457 Vector 22 Occ=2.000000D+00 E=-2.353658D+00 33458 MO Center= 2.2D-17, 1.7D-17, 9.6D-17, r^2= 2.5D-01 33459 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33460 ----- ------------ --------------- ----- ------------ --------------- 33461 32 1.457917 1 Xe dyz 30 -1.149694 1 Xe dxz 33462 26 -0.581731 1 Xe dyz 24 0.458745 1 Xe dxz 33463 29 -0.206693 1 Xe dxy 33464 33465 Vector 23 Occ=2.000000D+00 E=-2.353658D+00 33466 MO Center= -7.7D-17, 5.9D-16, 3.4D-17, r^2= 2.5D-01 33467 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33468 ----- ------------ --------------- ----- ------------ --------------- 33469 28 1.024571 1 Xe dxx 31 -0.797170 1 Xe dyy 33470 22 -0.408819 1 Xe dxx 25 0.318083 1 Xe dyy 33471 33 -0.227401 1 Xe dzz 33472 33473 Vector 24 Occ=2.000000D+00 E=-6.719540D-01 33474 MO Center= -8.5D-16, 2.3D-17, -1.9D-15, r^2= 1.2D+00 33475 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33476 ----- ------------ --------------- ----- ------------ --------------- 33477 5 0.699450 1 Xe s 4 0.663952 1 Xe s 33478 6 -0.418759 1 Xe s 3 -0.288897 1 Xe s 33479 33480 Vector 25 Occ=2.000000D+00 E=-3.086794D-01 33481 MO Center= -1.5D-15, -2.8D-15, -1.2D-14, r^2= 1.7D+00 33482 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33483 ----- ------------ --------------- ----- ------------ --------------- 33484 17 0.904511 1 Xe py 14 0.533314 1 Xe py 33485 18 -0.269483 1 Xe pz 11 0.240143 1 Xe py 33486 20 0.215127 1 Xe py 15 -0.158891 1 Xe pz 33487 33488 Vector 26 Occ=2.000000D+00 E=-3.086794D-01 33489 MO Center= 5.2D-16, 1.6D-15, -1.4D-16, r^2= 1.7D+00 33490 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33491 ----- ------------ --------------- ----- ------------ --------------- 33492 16 0.942825 1 Xe px 13 0.555905 1 Xe px 33493 10 0.250316 1 Xe px 19 0.224239 1 Xe px 33494 33495 Vector 27 Occ=2.000000D+00 E=-3.086794D-01 33496 MO Center= -1.0D-16, 6.8D-15, -3.3D-15, r^2= 1.7D+00 33497 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33498 ----- ------------ --------------- ----- ------------ --------------- 33499 18 0.912833 1 Xe pz 15 0.538221 1 Xe pz 33500 17 0.266119 1 Xe py 12 0.242353 1 Xe pz 33501 21 0.217106 1 Xe pz 14 0.156908 1 Xe py 33502 33503 Vector 28 Occ=0.000000D+00 E= 1.474077D-01 33504 MO Center= -1.6D-13, 6.0D-14, -1.5D-13, r^2= 4.2D+00 33505 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33506 ----- ------------ --------------- ----- ------------ --------------- 33507 6 4.896714 1 Xe s 5 1.737090 1 Xe s 33508 34 -1.204654 1 Xe dxx 37 -1.204654 1 Xe dyy 33509 39 -1.204654 1 Xe dzz 4 0.750910 1 Xe s 33510 28 0.664599 1 Xe dxx 31 0.664599 1 Xe dyy 33511 33 0.664599 1 Xe dzz 3 -0.387063 1 Xe s 33512 33513 Vector 29 Occ=0.000000D+00 E= 1.819770D-01 33514 MO Center= -6.4D-15, -3.5D-14, 2.0D-13, r^2= 5.0D+00 33515 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33516 ----- ------------ --------------- ----- ------------ --------------- 33517 21 1.300509 1 Xe pz 18 -1.172503 1 Xe pz 33518 15 -0.469413 1 Xe pz 20 -0.310231 1 Xe py 33519 17 0.279696 1 Xe py 12 -0.200377 1 Xe pz 33520 33521 Vector 30 Occ=0.000000D+00 E= 1.819770D-01 33522 MO Center= 1.7D-13, -2.0D-14, 8.5D-15, r^2= 5.0D+00 33523 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33524 ----- ------------ --------------- ----- ------------ --------------- 33525 19 1.331821 1 Xe px 16 -1.200733 1 Xe px 33526 13 -0.480715 1 Xe px 10 -0.205202 1 Xe px 33527 33528 Vector 31 Occ=0.000000D+00 E= 1.819770D-01 33529 MO Center= -9.4D-16, -1.4D-14, -6.5D-15, r^2= 5.0D+00 33530 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33531 ----- ------------ --------------- ----- ------------ --------------- 33532 20 1.297269 1 Xe py 17 -1.169582 1 Xe py 33533 14 -0.468243 1 Xe py 21 0.318867 1 Xe pz 33534 18 -0.287482 1 Xe pz 11 -0.199878 1 Xe py 33535 33536 Vector 32 Occ=0.000000D+00 E= 2.653940D-01 33537 MO Center= 3.2D-15, -1.1D-14, -4.2D-14, r^2= 1.9D+00 33538 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33539 ----- ------------ --------------- ----- ------------ --------------- 33540 39 1.027615 1 Xe dzz 37 -0.639244 1 Xe dyy 33541 34 -0.388371 1 Xe dxx 33 0.345412 1 Xe dzz 33542 35 0.226699 1 Xe dxy 31 -0.214869 1 Xe dyy 33543 33544 Vector 33 Occ=0.000000D+00 E= 2.653940D-01 33545 MO Center= -2.3D-15, 1.5D-15, -2.0D-15, r^2= 1.9D+00 33546 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33547 ----- ------------ --------------- ----- ------------ --------------- 33548 35 1.798574 1 Xe dxy 29 0.604554 1 Xe dxy 33549 23 -0.214340 1 Xe dxy 33550 33551 Vector 34 Occ=0.000000D+00 E= 2.653940D-01 33552 MO Center= 1.7D-16, 1.2D-14, -2.9D-16, r^2= 1.9D+00 33553 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33554 ----- ------------ --------------- ----- ------------ --------------- 33555 34 0.948254 1 Xe dxx 37 -0.826567 1 Xe dyy 33556 28 0.318736 1 Xe dxx 38 -0.314104 1 Xe dyz 33557 31 -0.277834 1 Xe dyy 33558 33559 Vector 35 Occ=0.000000D+00 E= 2.653940D-01 33560 MO Center= 1.5D-16, -2.4D-16, 1.3D-14, r^2= 1.9D+00 33561 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33562 ----- ------------ --------------- ----- ------------ --------------- 33563 38 1.689596 1 Xe dyz 36 0.587310 1 Xe dxz 33564 32 0.567923 1 Xe dyz 26 -0.201352 1 Xe dyz 33565 30 0.197413 1 Xe dxz 34 0.181559 1 Xe dxx 33566 33567 Vector 36 Occ=0.000000D+00 E= 2.653940D-01 33568 MO Center= -3.4D-15, 1.1D-15, 6.1D-16, r^2= 1.9D+00 33569 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33570 ----- ------------ --------------- ----- ------------ --------------- 33571 36 1.719992 1 Xe dxz 30 0.578141 1 Xe dxz 33572 38 -0.572822 1 Xe dyz 24 -0.204975 1 Xe dxz 33573 32 -0.192543 1 Xe dyz 33574 33575 Vector 37 Occ=0.000000D+00 E= 1.111450D+00 33576 MO Center= 1.5D-15, 1.6D-16, 9.1D-16, r^2= 2.8D+00 33577 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33578 ----- ------------ --------------- ----- ------------ --------------- 33579 6 5.856898 1 Xe s 34 -2.748323 1 Xe dxx 33580 37 -2.748323 1 Xe dyy 39 -2.748323 1 Xe dzz 33581 28 1.474671 1 Xe dxx 31 1.474671 1 Xe dyy 33582 33 1.474671 1 Xe dzz 5 -1.300817 1 Xe s 33583 4 1.197957 1 Xe s 2 -0.153930 1 Xe s 33584 33585 33586 Task times cpu: 2.5s wall: 2.5s 33587 33588 33589 NWChem Input Module 33590 ------------------- 33591 33592 33593 33594 NWChem DFT Module 33595 ----------------- 33596 33597 33598 33599 33600 Summary of "ao basis" -> "ao basis" (cartesian) 33601 ------------------------------------------------------------------------------ 33602 Tag Description Shells Functions and Types 33603 ---------------- ------------------------------ ------ --------------------- 33604 Xe user specified 14 39 6s5p3d 33605 33606 33607 Caching 1-el integrals 33608 33609 General Information 33610 ------------------- 33611 SCF calculation type: DFT 33612 Wavefunction type: closed shell. 33613 No. of atoms : 1 33614 No. of electrons : 54 33615 Alpha electrons : 27 33616 Beta electrons : 27 33617 Charge : 0 33618 Spin multiplicity: 1 33619 Use of symmetry is: off; symmetry adaption is: off 33620 Maximum number of iterations: 30 33621 AO basis - number of functions: 39 33622 number of shells: 14 33623 Convergence on energy requested: 1.00D-06 33624 Convergence on density requested: 1.00D-05 33625 Convergence on gradient requested: 5.00D-04 33626 33627 XC Information 33628 -------------- 33629 Slater Exchange Functional 1.000 local 33630 VWN V Correlation Functional 1.000 local 33631 33632 Grid Information 33633 ---------------- 33634 Grid used for XC integration: medium 33635 Radial quadrature: Mura-Knowles 33636 Angular quadrature: Lebedev. 33637 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 33638 --- ---------- --------- --------- --------- 33639 Xe 1.40 123 6.0 590 33640 Grid pruning is: on 33641 Number of quadrature shells: 123 33642 Spatial weights used: Erf1 33643 33644 Convergence Information 33645 ----------------------- 33646 Convergence aids based upon iterative change in 33647 total energy or number of iterations. 33648 Levelshifting, if invoked, occurs when the 33649 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 33650 DIIS, if invoked, will attempt to extrapolate 33651 using up to (NFOCK): 10 stored Fock matrices. 33652 33653 Damping( 0%) Levelshifting(0.5) DIIS 33654 --------------- ------------------- --------------- 33655 dE on: start ASAP start 33656 dE off: 2 iters 30 iters 30 iters 33657 33658 33659 Screening Tolerance Information 33660 ------------------------------- 33661 Density screening/tol_rho: 1.00D-10 33662 AO Gaussian exp screening on grid/accAOfunc: 14 33663 CD Gaussian exp screening on grid/accCDfunc: 20 33664 XC Gaussian exp screening on grid/accXCfunc: 20 33665 Schwarz screening/accCoul: 1.00D-08 33666 33667 ================================== 33668 === Current Density Functional === 33669 ================================== 33670 33671 1.00000000 HCTH407 (AD Boese, NC Handy, J.Chem.Phys. 114, 5497 (2001) doi:10.1063/1.1347371) 33672 33673 Superposition of Atomic Density Guess 33674 ------------------------------------- 33675 33676 Sum of atomic energies: -7231.25406038 33677 33678 Non-variational initial energy 33679 ------------------------------ 33680 33681 Total energy = -7231.254059 33682 1-e energy = -9930.471514 33683 2-e energy = 2699.217456 33684 HOMO = -0.458186 33685 LUMO = 0.296206 33686 33687 Time after variat. SCF: 220.4 33688 Time prior to 1st pass: 220.4 33689 33690 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 33691 Record size in doubles = 12289 No. of grid_pts per rec = 3070 33692 Max. records in memory = 8 Max. recs in file = 253312716 33693 33694 33695 Memory utilization after 1st SCF pass: 33696 Heap Space remaining (MW): 13.00 13002926 33697 Stack Space remaining (MW): 13.11 13106904 33698 33699 convergence iter energy DeltaE RMS-Dens Diis-err time 33700 ---------------- ----- ----------------- --------- --------- --------- ------ 33701 d= 0,ls=0.0,diis 1 -7238.2081937391 -7.24D+03 2.44D-02 7.14D+00 220.7 33702 d= 0,ls=0.0,diis 2 -7238.2160976146 -7.90D-03 1.29D-02 1.65D-02 221.1 33703 d= 0,ls=0.0,diis 3 -7238.2170870000 -9.89D-04 5.62D-03 9.59D-03 221.4 33704 d= 0,ls=0.0,diis 4 -7238.2185914419 -1.50D-03 6.88D-05 5.49D-07 221.8 33705 d= 0,ls=0.0,diis 5 -7238.2185915760 -1.34D-07 1.46D-05 4.99D-08 222.2 33706 d= 0,ls=0.0,diis 6 -7238.2185915869 -1.09D-08 7.51D-07 3.19D-11 222.6 33707 33708 33709 Total DFT energy = -7238.218591586937 33710 One electron energy = -9933.878982785507 33711 Coulomb energy = 2881.547757615268 33712 Exchange-Corr. energy = -185.887366416697 33713 Nuclear repulsion energy = 0.000000000000 33714 33715 Numeric. integr. density = 54.000000031622 33716 33717 Total iterative time = 2.2s 33718 33719 33720 33721 DFT Final Molecular Orbital Analysis 33722 ------------------------------------ 33723 33724 Vector 17 Occ=2.000000D+00 E=-5.157324D+00 33725 MO Center= 2.6D-09, -2.6D-09, -7.9D-14, r^2= 1.9D-01 33726 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33727 ----- ------------ --------------- ----- ------------ --------------- 33728 15 1.191570 1 Xe pz 12 0.731833 1 Xe pz 33729 9 -0.214414 1 Xe pz 33730 33731 Vector 18 Occ=2.000000D+00 E=-5.157324D+00 33732 MO Center= -4.4D-09, 4.4D-09, 7.4D-14, r^2= 1.9D-01 33733 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33734 ----- ------------ --------------- ----- ------------ --------------- 33735 13 0.842567 1 Xe px 14 -0.842571 1 Xe py 33736 10 0.517484 1 Xe px 11 -0.517487 1 Xe py 33737 7 -0.151613 1 Xe px 8 0.151614 1 Xe py 33738 33739 Vector 19 Occ=2.000000D+00 E=-2.356210D+00 33740 MO Center= -3.7D-13, 1.9D-12, -8.9D-14, r^2= 2.5D-01 33741 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33742 ----- ------------ --------------- ----- ------------ --------------- 33743 29 0.956102 1 Xe dxy 33 -0.920154 1 Xe dzz 33744 28 0.459847 1 Xe dxx 31 0.460307 1 Xe dyy 33745 23 -0.381629 1 Xe dxy 27 0.367280 1 Xe dzz 33746 22 -0.183548 1 Xe dxx 25 -0.183732 1 Xe dyy 33747 33748 Vector 20 Occ=2.000000D+00 E=-2.356210D+00 33749 MO Center= -1.5D-13, -1.3D-13, -2.9D-13, r^2= 2.5D-01 33750 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33751 ----- ------------ --------------- ----- ------------ --------------- 33752 30 1.314258 1 Xe dxz 32 1.314118 1 Xe dyz 33753 24 -0.524587 1 Xe dxz 26 -0.524531 1 Xe dyz 33754 33755 Vector 21 Occ=2.000000D+00 E=-2.356210D+00 33756 MO Center= -3.0D-09, 3.0D-09, 1.5D-13, r^2= 2.5D-01 33757 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33758 ----- ------------ --------------- ----- ------------ --------------- 33759 28 0.934802 1 Xe dxx 31 -0.934908 1 Xe dyy 33760 22 -0.373127 1 Xe dxx 25 0.373169 1 Xe dyy 33761 33762 Vector 22 Occ=2.000000D+00 E=-2.356210D+00 33763 MO Center= -3.0D-09, 3.0D-09, 1.0D-13, r^2= 2.5D-01 33764 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33765 ----- ------------ --------------- ----- ------------ --------------- 33766 30 1.322023 1 Xe dxz 32 -1.322148 1 Xe dyz 33767 24 -0.527686 1 Xe dxz 26 0.527736 1 Xe dyz 33768 33769 Vector 23 Occ=2.000000D+00 E=-2.356210D+00 33770 MO Center= -4.0D-09, 4.0D-09, 1.2D-13, r^2= 2.5D-01 33771 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33772 ----- ------------ --------------- ----- ------------ --------------- 33773 29 1.603334 1 Xe dxy 23 -0.639972 1 Xe dxy 33774 33 0.555321 1 Xe dzz 28 -0.278231 1 Xe dxx 33775 31 -0.277090 1 Xe dyy 27 -0.221657 1 Xe dzz 33776 33777 Vector 24 Occ=2.000000D+00 E=-6.736457D-01 33778 MO Center= -1.7D-07, 1.7D-07, -2.1D-14, r^2= 1.2D+00 33779 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33780 ----- ------------ --------------- ----- ------------ --------------- 33781 5 0.704780 1 Xe s 4 0.656250 1 Xe s 33782 6 -0.414853 1 Xe s 3 -0.289177 1 Xe s 33783 33784 Vector 25 Occ=2.000000D+00 E=-3.102746D-01 33785 MO Center= 2.5D-08, -2.5D-08, 5.4D-15, r^2= 1.7D+00 33786 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33787 ----- ------------ --------------- ----- ------------ --------------- 33788 16 0.673031 1 Xe px 17 0.672901 1 Xe py 33789 13 0.396787 1 Xe px 14 0.396710 1 Xe py 33790 10 0.178672 1 Xe px 11 0.178638 1 Xe py 33791 19 0.160151 1 Xe px 20 0.160120 1 Xe py 33792 33793 Vector 26 Occ=2.000000D+00 E=-3.102746D-01 33794 MO Center= 2.5D-08, -2.5D-08, -4.1D-12, r^2= 1.7D+00 33795 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33796 ----- ------------ --------------- ----- ------------ --------------- 33797 18 0.951718 1 Xe pz 15 0.561087 1 Xe pz 33798 12 0.252656 1 Xe pz 21 0.226465 1 Xe pz 33799 33800 Vector 27 Occ=2.000000D+00 E=-3.102746D-01 33801 MO Center= -7.8D-08, 7.8D-08, 4.0D-12, r^2= 1.7D+00 33802 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33803 ----- ------------ --------------- ----- ------------ --------------- 33804 16 0.672902 1 Xe px 17 -0.673031 1 Xe py 33805 13 0.396711 1 Xe px 14 -0.396787 1 Xe py 33806 10 0.178638 1 Xe px 11 -0.178672 1 Xe py 33807 19 0.160120 1 Xe px 20 -0.160151 1 Xe py 33808 33809 Vector 28 Occ=0.000000D+00 E= 1.432293D-01 33810 MO Center= 2.8D-05, -2.8D-05, 5.8D-12, r^2= 4.2D+00 33811 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33812 ----- ------------ --------------- ----- ------------ --------------- 33813 6 4.955430 1 Xe s 5 1.716020 1 Xe s 33814 34 -1.232956 1 Xe dxx 37 -1.232956 1 Xe dyy 33815 39 -1.232956 1 Xe dzz 4 0.781902 1 Xe s 33816 28 0.689399 1 Xe dxx 31 0.689399 1 Xe dyy 33817 33 0.689399 1 Xe dzz 3 -0.386813 1 Xe s 33818 33819 Vector 29 Occ=0.000000D+00 E= 1.739036D-01 33820 MO Center= -4.0D-08, 4.6D-08, -4.6D-13, r^2= 5.0D+00 33821 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33822 ----- ------------ --------------- ----- ------------ --------------- 33823 19 0.948143 1 Xe px 20 0.948359 1 Xe py 33824 16 -0.854875 1 Xe px 17 -0.855070 1 Xe py 33825 13 -0.342218 1 Xe px 14 -0.342296 1 Xe py 33826 33827 Vector 30 Occ=0.000000D+00 E= 1.739036D-01 33828 MO Center= -4.3D-08, 4.3D-08, -6.8D-11, r^2= 5.0D+00 33829 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33830 ----- ------------ --------------- ----- ------------ --------------- 33831 21 1.341030 1 Xe pz 18 -1.209113 1 Xe pz 33832 15 -0.484025 1 Xe pz 12 -0.206620 1 Xe pz 33833 33834 Vector 31 Occ=0.000000D+00 E= 1.739036D-01 33835 MO Center= -2.7D-05, 2.7D-05, 6.3D-11, r^2= 5.0D+00 33836 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33837 ----- ------------ --------------- ----- ------------ --------------- 33838 19 0.948359 1 Xe px 20 -0.948143 1 Xe py 33839 16 -0.855070 1 Xe px 17 0.854875 1 Xe py 33840 13 -0.342296 1 Xe px 14 0.342218 1 Xe py 33841 33842 Vector 32 Occ=0.000000D+00 E= 2.647667D-01 33843 MO Center= 7.0D-12, -6.3D-12, -1.7D-12, r^2= 1.9D+00 33844 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33845 ----- ------------ --------------- ----- ------------ --------------- 33846 35 0.934626 1 Xe dxy 39 -0.899917 1 Xe dzz 33847 34 0.449979 1 Xe dxx 37 0.449938 1 Xe dyy 33848 29 0.314122 1 Xe dxy 33 -0.302457 1 Xe dzz 33849 28 0.151235 1 Xe dxx 31 0.151222 1 Xe dyy 33850 33851 Vector 33 Occ=0.000000D+00 E= 2.647667D-01 33852 MO Center= -3.8D-12, -3.8D-12, 1.3D-12, r^2= 1.9D+00 33853 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33854 ----- ------------ --------------- ----- ------------ --------------- 33855 36 1.284854 1 Xe dxz 38 1.285390 1 Xe dyz 33856 30 0.431832 1 Xe dxz 32 0.432012 1 Xe dyz 33857 24 -0.153144 1 Xe dxz 26 -0.153208 1 Xe dyz 33858 33859 Vector 34 Occ=0.000000D+00 E= 2.647667D-01 33860 MO Center= 1.8D-08, -1.8D-08, -1.1D-12, r^2= 1.9D+00 33861 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33862 ----- ------------ --------------- ----- ------------ --------------- 33863 34 0.908527 1 Xe dxx 37 -0.909187 1 Xe dyy 33864 28 0.305350 1 Xe dxx 31 -0.305572 1 Xe dyy 33865 33866 Vector 35 Occ=0.000000D+00 E= 2.647667D-01 33867 MO Center= 1.8D-08, -1.8D-08, 1.2D-11, r^2= 1.9D+00 33868 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33869 ----- ------------ --------------- ----- ------------ --------------- 33870 36 1.285588 1 Xe dxz 38 -1.285049 1 Xe dyz 33871 30 0.432078 1 Xe dxz 32 -0.431897 1 Xe dyz 33872 24 -0.153232 1 Xe dxz 26 0.153168 1 Xe dyz 33873 33874 Vector 36 Occ=0.000000D+00 E= 2.647667D-01 33875 MO Center= 2.4D-08, -2.4D-08, -1.1D-11, r^2= 1.9D+00 33876 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33877 ----- ------------ --------------- ----- ------------ --------------- 33878 35 1.559062 1 Xe dxy 39 0.539730 1 Xe dzz 33879 29 0.523991 1 Xe dxy 34 -0.270935 1 Xe dxx 33880 37 -0.268795 1 Xe dyy 23 -0.185828 1 Xe dxy 33881 33 0.181400 1 Xe dzz 33882 33883 Vector 37 Occ=0.000000D+00 E= 1.105316D+00 33884 MO Center= -7.6D-07, 7.6D-07, -1.7D-13, r^2= 2.8D+00 33885 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33886 ----- ------------ --------------- ----- ------------ --------------- 33887 6 5.813823 1 Xe s 34 -2.738374 1 Xe dxx 33888 37 -2.738374 1 Xe dyy 39 -2.738374 1 Xe dzz 33889 28 1.472461 1 Xe dxx 31 1.472461 1 Xe dyy 33890 33 1.472461 1 Xe dzz 5 -1.319496 1 Xe s 33891 4 1.198117 1 Xe s 2 -0.153767 1 Xe s 33892 33893 33894 Task times cpu: 2.6s wall: 2.6s 33895 33896 33897 NWChem Input Module 33898 ------------------- 33899 33900 33901 33902 NWChem DFT Module 33903 ----------------- 33904 33905 33906 33907 33908 Summary of "ao basis" -> "ao basis" (cartesian) 33909 ------------------------------------------------------------------------------ 33910 Tag Description Shells Functions and Types 33911 ---------------- ------------------------------ ------ --------------------- 33912 Xe user specified 14 39 6s5p3d 33913 33914 33915 Caching 1-el integrals 33916 33917 General Information 33918 ------------------- 33919 SCF calculation type: DFT 33920 Wavefunction type: closed shell. 33921 No. of atoms : 1 33922 No. of electrons : 54 33923 Alpha electrons : 27 33924 Beta electrons : 27 33925 Charge : 0 33926 Spin multiplicity: 1 33927 Use of symmetry is: off; symmetry adaption is: off 33928 Maximum number of iterations: 30 33929 AO basis - number of functions: 39 33930 number of shells: 14 33931 Convergence on energy requested: 1.00D-06 33932 Convergence on density requested: 1.00D-05 33933 Convergence on gradient requested: 5.00D-04 33934 33935 XC Information 33936 -------------- 33937 Slater Exchange Functional 1.000 local 33938 VWN V Correlation Functional 1.000 local 33939 33940 Grid Information 33941 ---------------- 33942 Grid used for XC integration: medium 33943 Radial quadrature: Mura-Knowles 33944 Angular quadrature: Lebedev. 33945 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 33946 --- ---------- --------- --------- --------- 33947 Xe 1.40 123 6.0 590 33948 Grid pruning is: on 33949 Number of quadrature shells: 123 33950 Spatial weights used: Erf1 33951 33952 Convergence Information 33953 ----------------------- 33954 Convergence aids based upon iterative change in 33955 total energy or number of iterations. 33956 Levelshifting, if invoked, occurs when the 33957 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 33958 DIIS, if invoked, will attempt to extrapolate 33959 using up to (NFOCK): 10 stored Fock matrices. 33960 33961 Damping( 0%) Levelshifting(0.5) DIIS 33962 --------------- ------------------- --------------- 33963 dE on: start ASAP start 33964 dE off: 2 iters 30 iters 30 iters 33965 33966 33967 Screening Tolerance Information 33968 ------------------------------- 33969 Density screening/tol_rho: 1.00D-10 33970 AO Gaussian exp screening on grid/accAOfunc: 14 33971 CD Gaussian exp screening on grid/accCDfunc: 20 33972 XC Gaussian exp screening on grid/accXCfunc: 20 33973 Schwarz screening/accCoul: 1.00D-08 33974 33975 ================================== 33976 === Current Density Functional === 33977 ================================== 33978 33979 1.00000000 HCTH407P (AD Boese, A Chandra, JML Martin, D Marx, J.Chem.Phys. 119, 5965 (2003) doi:10.1063/1.1599338) 33980 33981 Superposition of Atomic Density Guess 33982 ------------------------------------- 33983 33984 Sum of atomic energies: -7231.25406038 33985 33986 Non-variational initial energy 33987 ------------------------------ 33988 33989 Total energy = -7231.254059 33990 1-e energy = -9930.471514 33991 2-e energy = 2699.217456 33992 HOMO = -0.458186 33993 LUMO = 0.296206 33994 33995 Time after variat. SCF: 223.0 33996 Time prior to 1st pass: 223.0 33997 33998 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 33999 Record size in doubles = 12289 No. of grid_pts per rec = 3070 34000 Max. records in memory = 8 Max. recs in file = 253312716 34001 34002 34003 Memory utilization after 1st SCF pass: 34004 Heap Space remaining (MW): 13.00 13002926 34005 Stack Space remaining (MW): 13.11 13106904 34006 34007 convergence iter energy DeltaE RMS-Dens Diis-err time 34008 ---------------- ----- ----------------- --------- --------- --------- ------ 34009 d= 0,ls=0.0,diis 1 -7238.2474896963 -7.24D+03 2.34D-02 6.90D+00 223.3 34010 d= 0,ls=0.0,diis 2 -7238.2550768494 -7.59D-03 1.26D-02 1.54D-02 223.7 34011 d= 0,ls=0.0,diis 3 -7238.2559331022 -8.56D-04 5.59D-03 9.23D-03 224.0 34012 d= 0,ls=0.0,diis 4 -7238.2573959652 -1.46D-03 8.91D-05 1.02D-06 224.4 34013 d= 0,ls=0.0,diis 5 -7238.2573962165 -2.51D-07 1.70D-05 6.64D-08 224.7 34014 d= 0,ls=0.0,diis 6 -7238.2573962310 -1.45D-08 1.04D-07 2.11D-12 225.1 34015 34016 34017 Total DFT energy = -7238.257396231014 34018 One electron energy = -9933.745007296395 34019 Coulomb energy = 2881.410735806054 34020 Exchange-Corr. energy = -185.923124740673 34021 Nuclear repulsion energy = 0.000000000000 34022 34023 Numeric. integr. density = 54.000000032290 34024 34025 Total iterative time = 2.1s 34026 34027 34028 34029 DFT Final Molecular Orbital Analysis 34030 ------------------------------------ 34031 34032 Vector 17 Occ=2.000000D+00 E=-5.158451D+00 34033 MO Center= -1.3D-16, -8.1D-16, -7.3D-17, r^2= 1.9D-01 34034 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34035 ----- ------------ --------------- ----- ------------ --------------- 34036 15 1.186027 1 Xe pz 12 0.728361 1 Xe pz 34037 9 -0.213388 1 Xe pz 34038 34039 Vector 18 Occ=2.000000D+00 E=-5.158451D+00 34040 MO Center= 8.4D-16, 5.9D-16, -2.5D-16, r^2= 1.9D-01 34041 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34042 ----- ------------ --------------- ----- ------------ --------------- 34043 13 1.081978 1 Xe px 10 0.664463 1 Xe px 34044 14 0.492932 1 Xe py 11 0.302719 1 Xe py 34045 7 -0.194668 1 Xe px 34046 34047 Vector 19 Occ=2.000000D+00 E=-2.356598D+00 34048 MO Center= -4.8D-17, -6.0D-16, -1.6D-16, r^2= 2.5D-01 34049 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34050 ----- ------------ --------------- ----- ------------ --------------- 34051 33 1.032946 1 Xe dzz 31 -0.758059 1 Xe dyy 34052 27 -0.412274 1 Xe dzz 25 0.302560 1 Xe dyy 34053 28 -0.274887 1 Xe dxx 32 0.180114 1 Xe dyz 34054 29 -0.169500 1 Xe dxy 34055 34056 Vector 20 Occ=2.000000D+00 E=-2.356598D+00 34057 MO Center= -5.1D-16, 3.0D-16, 2.6D-16, r^2= 2.5D-01 34058 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34059 ----- ------------ --------------- ----- ------------ --------------- 34060 32 1.032027 1 Xe dyz 28 -0.809814 1 Xe dxx 34061 31 0.662367 1 Xe dyy 29 -0.427687 1 Xe dxy 34062 26 -0.411907 1 Xe dyz 22 0.323217 1 Xe dxx 34063 25 -0.264367 1 Xe dyy 23 0.170700 1 Xe dxy 34064 34065 Vector 21 Occ=2.000000D+00 E=-2.356598D+00 34066 MO Center= -9.9D-17, 4.1D-16, -3.6D-16, r^2= 2.5D-01 34067 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34068 ----- ------------ --------------- ----- ------------ --------------- 34069 32 1.303431 1 Xe dyz 29 -0.669678 1 Xe dxy 34070 28 0.657990 1 Xe dxx 26 -0.520231 1 Xe dyz 34071 31 -0.384954 1 Xe dyy 33 -0.273036 1 Xe dzz 34072 23 0.267285 1 Xe dxy 22 -0.262620 1 Xe dxx 34073 30 0.194339 1 Xe dxz 25 0.153645 1 Xe dyy 34074 34075 Vector 22 Occ=2.000000D+00 E=-2.356598D+00 34076 MO Center= 7.6D-18, -2.9D-16, 3.9D-17, r^2= 2.5D-01 34077 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34078 ----- ------------ --------------- ----- ------------ --------------- 34079 29 1.654232 1 Xe dxy 32 0.831227 1 Xe dyz 34080 23 -0.660244 1 Xe dxy 26 -0.331763 1 Xe dyz 34081 30 -0.243321 1 Xe dxz 34082 34083 Vector 23 Occ=2.000000D+00 E=-2.356598D+00 34084 MO Center= -3.4D-16, 7.1D-18, -8.3D-17, r^2= 2.5D-01 34085 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34086 ----- ------------ --------------- ----- ------------ --------------- 34087 30 1.839178 1 Xe dxz 24 -0.734061 1 Xe dxz 34088 29 0.316146 1 Xe dxy 34089 34090 Vector 24 Occ=2.000000D+00 E=-6.710747D-01 34091 MO Center= -8.9D-16, 3.0D-17, 6.0D-16, r^2= 1.2D+00 34092 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34093 ----- ------------ --------------- ----- ------------ --------------- 34094 5 0.706099 1 Xe s 4 0.650723 1 Xe s 34095 6 -0.414810 1 Xe s 3 -0.288616 1 Xe s 34096 34097 Vector 25 Occ=2.000000D+00 E=-3.082087D-01 34098 MO Center= 2.0D-16, 5.7D-15, 5.5D-16, r^2= 1.7D+00 34099 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34100 ----- ------------ --------------- ----- ------------ --------------- 34101 16 0.727041 1 Xe px 17 0.599158 1 Xe py 34102 13 0.428759 1 Xe px 14 0.353342 1 Xe py 34103 10 0.193048 1 Xe px 19 0.175215 1 Xe px 34104 11 0.159091 1 Xe py 34105 34106 Vector 26 Occ=2.000000D+00 E=-3.082087D-01 34107 MO Center= 7.1D-15, -4.3D-15, 6.1D-16, r^2= 1.7D+00 34108 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34109 ----- ------------ --------------- ----- ------------ --------------- 34110 17 0.702040 1 Xe py 16 -0.609908 1 Xe px 34111 14 0.414015 1 Xe py 13 -0.359682 1 Xe px 34112 18 -0.191932 1 Xe pz 11 0.186409 1 Xe py 34113 20 0.169190 1 Xe py 10 -0.161946 1 Xe px 34114 34115 Vector 27 Occ=2.000000D+00 E=-3.082087D-01 34116 MO Center= -2.8D-16, 6.7D-16, 4.8D-15, r^2= 1.7D+00 34117 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34118 ----- ------------ --------------- ----- ------------ --------------- 34119 18 0.922356 1 Xe pz 15 0.543943 1 Xe pz 34120 12 0.244909 1 Xe pz 17 0.223238 1 Xe py 34121 21 0.222285 1 Xe pz 34122 34123 Vector 28 Occ=0.000000D+00 E= 1.422563D-01 34124 MO Center= 1.7D-13, 2.2D-14, -1.7D-15, r^2= 4.2D+00 34125 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34126 ----- ------------ --------------- ----- ------------ --------------- 34127 6 4.992154 1 Xe s 5 1.704470 1 Xe s 34128 34 -1.250746 1 Xe dxx 37 -1.250746 1 Xe dyy 34129 39 -1.250746 1 Xe dzz 4 0.798639 1 Xe s 34130 28 0.703381 1 Xe dxx 31 0.703381 1 Xe dyy 34131 33 0.703381 1 Xe dzz 3 -0.386603 1 Xe s 34132 34133 Vector 29 Occ=0.000000D+00 E= 1.712152D-01 34134 MO Center= -5.3D-14, -8.7D-14, 9.7D-15, r^2= 5.0D+00 34135 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34136 ----- ------------ --------------- ----- ------------ --------------- 34137 20 1.147729 1 Xe py 17 -1.036581 1 Xe py 34138 19 0.679538 1 Xe px 16 -0.613731 1 Xe px 34139 14 -0.415090 1 Xe py 13 -0.245763 1 Xe px 34140 11 -0.177180 1 Xe py 34141 34142 Vector 30 Occ=0.000000D+00 E= 1.712152D-01 34143 MO Center= -1.2D-13, 7.2D-14, -1.9D-14, r^2= 5.0D+00 34144 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34145 ----- ------------ --------------- ----- ------------ --------------- 34146 19 1.152699 1 Xe px 16 -1.041070 1 Xe px 34147 20 -0.662002 1 Xe py 17 0.597892 1 Xe py 34148 13 -0.416887 1 Xe px 14 0.239421 1 Xe py 34149 10 -0.177948 1 Xe px 21 0.174117 1 Xe pz 34150 18 -0.157256 1 Xe pz 34151 34152 Vector 31 Occ=0.000000D+00 E= 1.712152D-01 34153 MO Center= 6.5D-17, 6.3D-16, 8.2D-15, r^2= 5.0D+00 34154 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34155 ----- ------------ --------------- ----- ------------ --------------- 34156 21 1.322398 1 Xe pz 18 -1.194335 1 Xe pz 34157 15 -0.478261 1 Xe pz 12 -0.204145 1 Xe pz 34158 20 0.204328 1 Xe py 17 -0.184540 1 Xe py 34159 34160 Vector 32 Occ=0.000000D+00 E= 2.671013D-01 34161 MO Center= -2.3D-16, 1.7D-16, -1.3D-15, r^2= 1.9D+00 34162 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34163 ----- ------------ --------------- ----- ------------ --------------- 34164 37 0.965293 1 Xe dyy 39 -0.768100 1 Xe dzz 34165 36 -0.374534 1 Xe dxz 31 0.324116 1 Xe dyy 34166 33 -0.257905 1 Xe dzz 34 -0.197193 1 Xe dxx 34167 38 -0.151458 1 Xe dyz 34168 34169 Vector 33 Occ=0.000000D+00 E= 2.671013D-01 34170 MO Center= -6.5D-16, -2.5D-15, -1.8D-15, r^2= 1.9D+00 34171 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34172 ----- ------------ --------------- ----- ------------ --------------- 34173 34 0.969144 1 Xe dxx 39 -0.602784 1 Xe dzz 34174 36 -0.590505 1 Xe dxz 37 -0.366359 1 Xe dyy 34175 28 0.325409 1 Xe dxx 35 -0.241963 1 Xe dxy 34176 33 -0.202397 1 Xe dzz 30 -0.198274 1 Xe dxz 34177 38 0.154164 1 Xe dyz 34178 34179 Vector 34 Occ=0.000000D+00 E= 2.671013D-01 34180 MO Center= 2.9D-15, -5.5D-15, -3.4D-15, r^2= 1.9D+00 34181 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34182 ----- ------------ --------------- ----- ------------ --------------- 34183 38 -1.156087 1 Xe dyz 36 1.118250 1 Xe dxz 34184 35 -0.718768 1 Xe dxy 32 -0.388179 1 Xe dyz 34185 30 0.375475 1 Xe dxz 29 -0.241341 1 Xe dxy 34186 39 -0.238289 1 Xe dzz 34 0.206652 1 Xe dxx 34187 34188 Vector 35 Occ=0.000000D+00 E= 2.671013D-01 34189 MO Center= -6.3D-15, 5.0D-17, 1.8D-15, r^2= 1.9D+00 34190 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34191 ----- ------------ --------------- ----- ------------ --------------- 34192 35 1.631252 1 Xe dxy 38 -0.639186 1 Xe dyz 34193 29 0.547725 1 Xe dxy 36 0.273097 1 Xe dxz 34194 34 0.229344 1 Xe dxx 32 -0.214619 1 Xe dyz 34195 23 -0.194212 1 Xe dxy 34196 34197 Vector 36 Occ=0.000000D+00 E= 2.671013D-01 34198 MO Center= 6.0D-16, 6.0D-16, -1.6D-16, r^2= 1.9D+00 34199 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34200 ----- ------------ --------------- ----- ------------ --------------- 34201 38 1.229968 1 Xe dyz 36 1.220896 1 Xe dxz 34202 32 0.412986 1 Xe dyz 30 0.409940 1 Xe dxz 34203 39 -0.289086 1 Xe dzz 35 0.219917 1 Xe dxy 34204 34 0.167669 1 Xe dxx 34205 34206 Vector 37 Occ=0.000000D+00 E= 1.106674D+00 34207 MO Center= -9.2D-17, -7.9D-16, 2.3D-15, r^2= 2.8D+00 34208 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34209 ----- ------------ --------------- ----- ------------ --------------- 34210 6 5.785267 1 Xe s 34 -2.731534 1 Xe dxx 34211 37 -2.731534 1 Xe dyy 39 -2.731534 1 Xe dzz 34212 28 1.470198 1 Xe dxx 31 1.470198 1 Xe dyy 34213 33 1.470198 1 Xe dzz 5 -1.331354 1 Xe s 34214 4 1.196714 1 Xe s 2 -0.153683 1 Xe s 34215 34216 34217 Task times cpu: 2.5s wall: 2.5s 34218 34219 34220 NWChem Input Module 34221 ------------------- 34222 34223 34224 34225 NWChem DFT Module 34226 ----------------- 34227 34228 34229 34230 34231 Summary of "ao basis" -> "ao basis" (cartesian) 34232 ------------------------------------------------------------------------------ 34233 Tag Description Shells Functions and Types 34234 ---------------- ------------------------------ ------ --------------------- 34235 Xe user specified 14 39 6s5p3d 34236 34237 34238 Caching 1-el integrals 34239 34240 General Information 34241 ------------------- 34242 SCF calculation type: DFT 34243 Wavefunction type: closed shell. 34244 No. of atoms : 1 34245 No. of electrons : 54 34246 Alpha electrons : 27 34247 Beta electrons : 27 34248 Charge : 0 34249 Spin multiplicity: 1 34250 Use of symmetry is: off; symmetry adaption is: off 34251 Maximum number of iterations: 30 34252 AO basis - number of functions: 39 34253 number of shells: 14 34254 Convergence on energy requested: 1.00D-06 34255 Convergence on density requested: 1.00D-05 34256 Convergence on gradient requested: 5.00D-04 34257 34258 XC Information 34259 -------------- 34260 Slater Exchange Functional 1.000 local 34261 VWN V Correlation Functional 1.000 local 34262 34263 Grid Information 34264 ---------------- 34265 Grid used for XC integration: medium 34266 Radial quadrature: Mura-Knowles 34267 Angular quadrature: Lebedev. 34268 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 34269 --- ---------- --------- --------- --------- 34270 Xe 1.40 123 6.0 590 34271 Grid pruning is: on 34272 Number of quadrature shells: 123 34273 Spatial weights used: Erf1 34274 34275 Convergence Information 34276 ----------------------- 34277 Convergence aids based upon iterative change in 34278 total energy or number of iterations. 34279 Levelshifting, if invoked, occurs when the 34280 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 34281 DIIS, if invoked, will attempt to extrapolate 34282 using up to (NFOCK): 10 stored Fock matrices. 34283 34284 Damping( 0%) Levelshifting(0.5) DIIS 34285 --------------- ------------------- --------------- 34286 dE on: start ASAP start 34287 dE off: 2 iters 30 iters 30 iters 34288 34289 34290 Screening Tolerance Information 34291 ------------------------------- 34292 Density screening/tol_rho: 1.00D-10 34293 AO Gaussian exp screening on grid/accAOfunc: 14 34294 CD Gaussian exp screening on grid/accCDfunc: 20 34295 XC Gaussian exp screening on grid/accXCfunc: 20 34296 Schwarz screening/accCoul: 1.00D-08 34297 34298 ================================== 34299 === Current Density Functional === 34300 ================================== 34301 34302 1.00000000 HCTHP14 (G Menconi, PJ Wilson, DJ Tozer, J.Chem.Phys. 114, 3958 (2001) doi:10.1063/1.1342776) 34303 34304 Superposition of Atomic Density Guess 34305 ------------------------------------- 34306 34307 Sum of atomic energies: -7231.25406038 34308 34309 Non-variational initial energy 34310 ------------------------------ 34311 34312 Total energy = -7231.254059 34313 1-e energy = -9930.471514 34314 2-e energy = 2699.217456 34315 HOMO = -0.458186 34316 LUMO = 0.296206 34317 34318 Time after variat. SCF: 225.5 34319 Time prior to 1st pass: 225.5 34320 34321 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 34322 Record size in doubles = 12289 No. of grid_pts per rec = 3070 34323 Max. records in memory = 8 Max. recs in file = 253312716 34324 34325 34326 Memory utilization after 1st SCF pass: 34327 Heap Space remaining (MW): 13.00 13002926 34328 Stack Space remaining (MW): 13.11 13106904 34329 34330 convergence iter energy DeltaE RMS-Dens Diis-err time 34331 ---------------- ----- ----------------- --------- --------- --------- ------ 34332 d= 0,ls=0.0,diis 1 -7234.4873039003 -7.23D+03 2.06D-02 9.47D+00 225.8 34333 d= 0,ls=0.0,diis 2 -7234.4965053171 -9.20D-03 1.03D-02 1.13D-02 226.2 34334 d= 0,ls=0.0,diis 3 -7234.4972607181 -7.55D-04 4.39D-03 6.41D-03 226.5 34335 d= 0,ls=0.0,diis 4 -7234.4982543504 -9.94D-04 5.07D-05 6.67D-07 226.9 34336 d= 0,ls=0.0,diis 5 -7234.4982544750 -1.25D-07 2.81D-06 1.68D-09 227.2 34337 34338 34339 Total DFT energy = -7234.498254474950 34340 One electron energy = -9932.994785900350 34341 Coulomb energy = 2880.622260296102 34342 Exchange-Corr. energy = -182.125728870703 34343 Nuclear repulsion energy = 0.000000000000 34344 34345 Numeric. integr. density = 54.000000031568 34346 34347 Total iterative time = 1.8s 34348 34349 34350 34351 DFT Final Molecular Orbital Analysis 34352 ------------------------------------ 34353 34354 Vector 17 Occ=2.000000D+00 E=-5.143524D+00 34355 MO Center= -5.1D-17, 3.7D-16, 2.3D-16, r^2= 1.9D-01 34356 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34357 ----- ------------ --------------- ----- ------------ --------------- 34358 14 0.913977 1 Xe py 13 0.643045 1 Xe px 34359 11 0.562644 1 Xe py 15 -0.408063 1 Xe pz 34360 10 0.395858 1 Xe px 12 -0.251203 1 Xe pz 34361 8 -0.165115 1 Xe py 34362 34363 Vector 18 Occ=2.000000D+00 E=-5.143524D+00 34364 MO Center= 6.1D-16, -1.7D-16, -3.1D-16, r^2= 1.9D-01 34365 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34366 ----- ------------ --------------- ----- ------------ --------------- 34367 15 1.111294 1 Xe pz 12 0.684112 1 Xe pz 34368 14 0.404066 1 Xe py 11 0.248743 1 Xe py 34369 9 -0.200761 1 Xe pz 34370 34371 Vector 19 Occ=2.000000D+00 E=-2.350780D+00 34372 MO Center= -7.9D-17, -3.2D-18, 8.2D-17, r^2= 2.5D-01 34373 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34374 ----- ------------ --------------- ----- ------------ --------------- 34375 28 0.964975 1 Xe dxx 33 -0.891840 1 Xe dzz 34376 22 -0.386401 1 Xe dxx 27 0.357116 1 Xe dzz 34377 34378 Vector 20 Occ=2.000000D+00 E=-2.350780D+00 34379 MO Center= -1.9D-16, -2.2D-16, 2.8D-16, r^2= 2.5D-01 34380 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34381 ----- ------------ --------------- ----- ------------ --------------- 34382 31 0.903419 1 Xe dyy 30 0.890806 1 Xe dxz 34383 29 -0.486586 1 Xe dxy 33 -0.475331 1 Xe dzz 34384 28 -0.428087 1 Xe dxx 25 -0.361753 1 Xe dyy 34385 24 -0.356702 1 Xe dxz 23 0.194842 1 Xe dxy 34386 27 0.190335 1 Xe dzz 22 0.171417 1 Xe dxx 34387 34388 Vector 21 Occ=2.000000D+00 E=-2.350780D+00 34389 MO Center= -1.4D-16, -1.9D-16, -4.0D-17, r^2= 2.5D-01 34390 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34391 ----- ------------ --------------- ----- ------------ --------------- 34392 29 1.788569 1 Xe dxy 23 -0.716190 1 Xe dxy 34393 30 0.409752 1 Xe dxz 31 0.190626 1 Xe dyy 34394 24 -0.164075 1 Xe dxz 34395 34396 Vector 22 Occ=2.000000D+00 E=-2.350780D+00 34397 MO Center= -3.6D-16, -8.4D-17, -3.2D-16, r^2= 2.5D-01 34398 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34399 ----- ------------ --------------- ----- ------------ --------------- 34400 30 1.566183 1 Xe dxz 24 -0.627141 1 Xe dxz 34401 31 -0.539438 1 Xe dyy 33 0.364632 1 Xe dzz 34402 32 0.289002 1 Xe dyz 25 0.216005 1 Xe dyy 34403 29 -0.208173 1 Xe dxy 28 0.174806 1 Xe dxx 34404 34405 Vector 23 Occ=2.000000D+00 E=-2.350780D+00 34406 MO Center= 3.3D-19, 3.2D-18, -3.6D-16, r^2= 2.5D-01 34407 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34408 ----- ------------ --------------- ----- ------------ --------------- 34409 32 1.840246 1 Xe dyz 26 -0.736883 1 Xe dyz 34410 30 -0.228089 1 Xe dxz 34411 34412 Vector 24 Occ=2.000000D+00 E=-6.942638D-01 34413 MO Center= -3.2D-15, -2.7D-15, 1.1D-15, r^2= 1.2D+00 34414 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34415 ----- ------------ --------------- ----- ------------ --------------- 34416 5 0.705372 1 Xe s 4 0.643419 1 Xe s 34417 6 -0.421712 1 Xe s 3 -0.291087 1 Xe s 34418 34419 Vector 25 Occ=2.000000D+00 E=-3.312268D-01 34420 MO Center= -8.3D-16, 1.3D-14, -3.0D-15, r^2= 1.7D+00 34421 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34422 ----- ------------ --------------- ----- ------------ --------------- 34423 16 0.939673 1 Xe px 13 0.556310 1 Xe px 34424 10 0.251251 1 Xe px 19 0.223398 1 Xe px 34425 34426 Vector 26 Occ=2.000000D+00 E=-3.312268D-01 34427 MO Center= 2.3D-15, -1.1D-15, 1.8D-14, r^2= 1.7D+00 34428 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34429 ----- ------------ --------------- ----- ------------ --------------- 34430 18 0.947146 1 Xe pz 15 0.560734 1 Xe pz 34431 12 0.253249 1 Xe pz 21 0.225175 1 Xe pz 34432 34433 Vector 27 Occ=2.000000D+00 E=-3.312268D-01 34434 MO Center= 3.3D-15, -9.9D-15, 1.6D-15, r^2= 1.7D+00 34435 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34436 ----- ------------ --------------- ----- ------------ --------------- 34437 17 0.943132 1 Xe py 14 0.558358 1 Xe py 34438 11 0.252176 1 Xe py 20 0.224221 1 Xe py 34439 34440 Vector 28 Occ=0.000000D+00 E= 1.258068D-01 34441 MO Center= 3.2D-13, -1.5D-13, 3.9D-13, r^2= 4.2D+00 34442 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34443 ----- ------------ --------------- ----- ------------ --------------- 34444 6 4.886692 1 Xe s 5 1.747371 1 Xe s 34445 34 -1.199200 1 Xe dxx 37 -1.199200 1 Xe dyy 34446 39 -1.199200 1 Xe dzz 4 0.730271 1 Xe s 34447 28 0.651778 1 Xe dxx 31 0.651778 1 Xe dyy 34448 33 0.651778 1 Xe dzz 3 -0.388424 1 Xe s 34449 34450 Vector 29 Occ=0.000000D+00 E= 1.640736D-01 34451 MO Center= -5.6D-14, 3.4D-13, -2.4D-13, r^2= 5.0D+00 34452 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34453 ----- ------------ --------------- ----- ------------ --------------- 34454 20 0.958095 1 Xe py 21 -0.931825 1 Xe pz 34455 17 -0.863753 1 Xe py 18 0.840070 1 Xe pz 34456 14 -0.346957 1 Xe py 15 0.337444 1 Xe pz 34457 34458 Vector 30 Occ=0.000000D+00 E= 1.640736D-01 34459 MO Center= 4.7D-15, -1.8D-13, -1.2D-13, r^2= 5.0D+00 34460 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34461 ----- ------------ --------------- ----- ------------ --------------- 34462 21 0.953626 1 Xe pz 20 0.938249 1 Xe py 34463 18 -0.859724 1 Xe pz 17 -0.845862 1 Xe py 34464 15 -0.345339 1 Xe pz 14 -0.339770 1 Xe py 34465 34466 Vector 31 Occ=0.000000D+00 E= 1.640736D-01 34467 MO Center= -2.9D-13, 4.1D-14, 1.8D-14, r^2= 5.0D+00 34468 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34469 ----- ------------ --------------- ----- ------------ --------------- 34470 19 1.333235 1 Xe px 16 -1.201954 1 Xe px 34471 13 -0.482807 1 Xe px 10 -0.206698 1 Xe px 34472 34473 Vector 32 Occ=0.000000D+00 E= 2.429198D-01 34474 MO Center= -1.1D-14, -4.3D-14, -7.4D-14, r^2= 1.9D+00 34475 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34476 ----- ------------ --------------- ----- ------------ --------------- 34477 35 0.921892 1 Xe dxy 37 -0.821117 1 Xe dyy 34478 39 0.736888 1 Xe dzz 29 0.312672 1 Xe dxy 34479 31 -0.278493 1 Xe dyy 33 0.249925 1 Xe dzz 34480 34481 Vector 33 Occ=0.000000D+00 E= 2.429198D-01 34482 MO Center= 1.6D-14, 6.0D-15, -5.9D-15, r^2= 1.9D+00 34483 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34484 ----- ------------ --------------- ----- ------------ --------------- 34485 34 0.878784 1 Xe dxx 35 0.777935 1 Xe dxy 34486 39 -0.737210 1 Xe dzz 28 0.298051 1 Xe dxx 34487 29 0.263847 1 Xe dxy 33 -0.250034 1 Xe dzz 34488 34489 Vector 34 Occ=0.000000D+00 E= 2.429198D-01 34490 MO Center= 9.3D-15, -2.8D-14, 2.6D-15, r^2= 1.9D+00 34491 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34492 ----- ------------ --------------- ----- ------------ --------------- 34493 35 1.353739 1 Xe dxy 37 0.637087 1 Xe dyy 34494 34 -0.556596 1 Xe dxx 29 0.459138 1 Xe dxy 34495 31 0.216076 1 Xe dyy 28 -0.188777 1 Xe dxx 34496 23 -0.163445 1 Xe dxy 38 -0.159253 1 Xe dyz 34497 34498 Vector 35 Occ=0.000000D+00 E= 2.429198D-01 34499 MO Center= 5.1D-15, 9.2D-15, 1.8D-14, r^2= 1.9D+00 34500 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34501 ----- ------------ --------------- ----- ------------ --------------- 34502 38 1.530171 1 Xe dyz 36 0.966313 1 Xe dxz 34503 32 0.518977 1 Xe dyz 30 0.327737 1 Xe dxz 34504 26 -0.184747 1 Xe dyz 34505 34506 Vector 36 Occ=0.000000D+00 E= 2.429198D-01 34507 MO Center= -2.1D-15, 1.3D-15, -1.6D-15, r^2= 1.9D+00 34508 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34509 ----- ------------ --------------- ----- ------------ --------------- 34510 36 1.534283 1 Xe dxz 38 -0.958432 1 Xe dyz 34511 30 0.520372 1 Xe dxz 32 -0.325065 1 Xe dyz 34512 24 -0.185243 1 Xe dxz 34513 34514 Vector 37 Occ=0.000000D+00 E= 1.094027D+00 34515 MO Center= -2.4D-15, 4.2D-16, -1.2D-15, r^2= 2.8D+00 34516 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34517 ----- ------------ --------------- ----- ------------ --------------- 34518 6 5.864778 1 Xe s 34 -2.751610 1 Xe dxx 34519 37 -2.751610 1 Xe dyy 39 -2.751610 1 Xe dzz 34520 28 1.483373 1 Xe dxx 31 1.483373 1 Xe dyy 34521 33 1.483373 1 Xe dzz 5 -1.306507 1 Xe s 34522 4 1.211149 1 Xe s 2 -0.154116 1 Xe s 34523 34524 34525 Task times cpu: 2.2s wall: 2.2s 34526 34527 34528 NWChem Input Module 34529 ------------------- 34530 34531 34532 34533 NWChem DFT Module 34534 ----------------- 34535 34536 34537 34538 34539 Summary of "ao basis" -> "ao basis" (cartesian) 34540 ------------------------------------------------------------------------------ 34541 Tag Description Shells Functions and Types 34542 ---------------- ------------------------------ ------ --------------------- 34543 Xe user specified 14 39 6s5p3d 34544 34545 34546 Caching 1-el integrals 34547 34548 General Information 34549 ------------------- 34550 SCF calculation type: DFT 34551 Wavefunction type: closed shell. 34552 No. of atoms : 1 34553 No. of electrons : 54 34554 Alpha electrons : 27 34555 Beta electrons : 27 34556 Charge : 0 34557 Spin multiplicity: 1 34558 Use of symmetry is: off; symmetry adaption is: off 34559 Maximum number of iterations: 30 34560 AO basis - number of functions: 39 34561 number of shells: 14 34562 Convergence on energy requested: 1.00D-06 34563 Convergence on density requested: 1.00D-05 34564 Convergence on gradient requested: 5.00D-04 34565 34566 XC Information 34567 -------------- 34568 Slater Exchange Functional 1.000 local 34569 VWN V Correlation Functional 1.000 local 34570 34571 Grid Information 34572 ---------------- 34573 Grid used for XC integration: medium 34574 Radial quadrature: Mura-Knowles 34575 Angular quadrature: Lebedev. 34576 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 34577 --- ---------- --------- --------- --------- 34578 Xe 1.40 123 6.0 590 34579 Grid pruning is: on 34580 Number of quadrature shells: 123 34581 Spatial weights used: Erf1 34582 34583 Convergence Information 34584 ----------------------- 34585 Convergence aids based upon iterative change in 34586 total energy or number of iterations. 34587 Levelshifting, if invoked, occurs when the 34588 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 34589 DIIS, if invoked, will attempt to extrapolate 34590 using up to (NFOCK): 10 stored Fock matrices. 34591 34592 Damping( 0%) Levelshifting(0.5) DIIS 34593 --------------- ------------------- --------------- 34594 dE on: start ASAP start 34595 dE off: 2 iters 30 iters 30 iters 34596 34597 34598 Screening Tolerance Information 34599 ------------------------------- 34600 Density screening/tol_rho: 1.00D-10 34601 AO Gaussian exp screening on grid/accAOfunc: 14 34602 CD Gaussian exp screening on grid/accCDfunc: 20 34603 XC Gaussian exp screening on grid/accXCfunc: 20 34604 Schwarz screening/accCoul: 1.00D-08 34605 34606 ================================== 34607 === Current Density Functional === 34608 ================================== 34609 34610 1.00000000 PKZB (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) 34611 34612 Superposition of Atomic Density Guess 34613 ------------------------------------- 34614 34615 Sum of atomic energies: -7231.25406038 34616 34617 Non-variational initial energy 34618 ------------------------------ 34619 34620 Total energy = -7231.254059 34621 1-e energy = -9930.471514 34622 2-e energy = 2699.217456 34623 HOMO = -0.458186 34624 LUMO = 0.296206 34625 34626 Time after variat. SCF: 227.6 34627 Time prior to 1st pass: 227.6 34628 34629 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 34630 Record size in doubles = 12289 No. of grid_pts per rec = 3070 34631 Max. records in memory = 8 Max. recs in file = 253312716 34632 34633 34634 Memory utilization after 1st SCF pass: 34635 Heap Space remaining (MW): 13.00 13002926 34636 Stack Space remaining (MW): 13.11 13106904 34637 34638 convergence iter energy DeltaE RMS-Dens Diis-err time 34639 ---------------- ----- ----------------- --------- --------- --------- ------ 34640 d= 0,ls=0.0,diis 1 -7231.4180589567 -7.23D+03 1.42D-02 3.72D+00 228.0 34641 d= 0,ls=0.0,diis 2 -7231.4233037944 -5.24D-03 4.40D-03 2.66D-03 228.4 34642 d= 0,ls=0.0,diis 3 -7231.4234924668 -1.89D-04 1.84D-03 1.16D-03 228.8 34643 d= 0,ls=0.0,diis 4 -7231.4236727698 -1.80D-04 4.80D-05 4.35D-07 229.1 34644 d= 0,ls=0.0,diis 5 -7231.4236728269 -5.71D-08 6.44D-06 9.82D-09 229.5 34645 34646 34647 Total DFT energy = -7231.423672826919 34648 One electron energy = -9931.468872596606 34649 Coulomb energy = 2879.058087439530 34650 Exchange-Corr. energy = -179.012887669844 34651 Nuclear repulsion energy = 0.000000000000 34652 34653 Numeric. integr. density = 54.000000033653 34654 34655 Total iterative time = 1.8s 34656 34657 34658 34659 DFT Final Molecular Orbital Analysis 34660 ------------------------------------ 34661 34662 Vector 17 Occ=2.000000D+00 E=-5.093014D+00 34663 MO Center= 5.2D-16, 2.1D-16, 3.1D-16, r^2= 1.9D-01 34664 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34665 ----- ------------ --------------- ----- ------------ --------------- 34666 15 0.824636 1 Xe pz 14 0.779901 1 Xe py 34667 12 0.507770 1 Xe pz 11 0.480225 1 Xe py 34668 13 0.353591 1 Xe px 10 0.217724 1 Xe px 34669 34670 Vector 18 Occ=2.000000D+00 E=-5.093014D+00 34671 MO Center= -9.6D-17, 2.2D-16, 2.7D-16, r^2= 1.9D-01 34672 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34673 ----- ------------ --------------- ----- ------------ --------------- 34674 13 1.000037 1 Xe px 10 0.615773 1 Xe px 34675 15 -0.612708 1 Xe pz 12 -0.377275 1 Xe pz 34676 14 0.194457 1 Xe py 7 -0.180726 1 Xe px 34677 34678 Vector 19 Occ=2.000000D+00 E=-2.291160D+00 34679 MO Center= 2.4D-17, 4.4D-17, -6.6D-16, r^2= 2.5D-01 34680 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34681 ----- ------------ --------------- ----- ------------ --------------- 34682 33 1.059172 1 Xe dzz 31 -0.683189 1 Xe dyy 34683 27 -0.424819 1 Xe dzz 28 -0.375983 1 Xe dxx 34684 25 0.274018 1 Xe dyy 22 0.150802 1 Xe dxx 34685 34686 Vector 20 Occ=2.000000D+00 E=-2.291160D+00 34687 MO Center= -2.7D-16, -2.5D-16, 1.7D-18, r^2= 2.5D-01 34688 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34689 ----- ------------ --------------- ----- ------------ --------------- 34690 29 1.856872 1 Xe dxy 23 -0.744765 1 Xe dxy 34691 34692 Vector 21 Occ=2.000000D+00 E=-2.291160D+00 34693 MO Center= -4.4D-16, -6.6D-16, 1.8D-16, r^2= 2.5D-01 34694 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34695 ----- ------------ --------------- ----- ------------ --------------- 34696 28 1.006886 1 Xe dxx 31 -0.823946 1 Xe dyy 34697 22 -0.403848 1 Xe dxx 25 0.330473 1 Xe dyy 34698 33 -0.182940 1 Xe dzz 34699 34700 Vector 22 Occ=2.000000D+00 E=-2.291160D+00 34701 MO Center= -2.1D-17, 3.2D-17, -3.8D-16, r^2= 2.5D-01 34702 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34703 ----- ------------ --------------- ----- ------------ --------------- 34704 32 1.862817 1 Xe dyz 26 -0.747149 1 Xe dyz 34705 34706 Vector 23 Occ=2.000000D+00 E=-2.291160D+00 34707 MO Center= -1.2D-16, 1.1D-17, 5.8D-17, r^2= 2.5D-01 34708 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34709 ----- ------------ --------------- ----- ------------ --------------- 34710 30 1.860670 1 Xe dxz 24 -0.746289 1 Xe dxz 34711 34712 Vector 24 Occ=2.000000D+00 E=-6.641586D-01 34713 MO Center= -2.3D-16, -2.3D-15, -1.4D-15, r^2= 1.2D+00 34714 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34715 ----- ------------ --------------- ----- ------------ --------------- 34716 5 0.695664 1 Xe s 4 0.602081 1 Xe s 34717 6 -0.427779 1 Xe s 3 -0.285410 1 Xe s 34718 34719 Vector 25 Occ=2.000000D+00 E=-3.030031D-01 34720 MO Center= -1.8D-14, 2.4D-14, 8.4D-15, r^2= 1.7D+00 34721 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34722 ----- ------------ --------------- ----- ------------ --------------- 34723 16 0.820826 1 Xe px 13 0.488108 1 Xe px 34724 17 0.467825 1 Xe py 14 0.278194 1 Xe py 34725 10 0.220650 1 Xe px 19 0.202923 1 Xe px 34726 34727 Vector 26 Occ=2.000000D+00 E=-3.030031D-01 34728 MO Center= 5.9D-15, -1.9D-15, -7.0D-16, r^2= 1.7D+00 34729 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34730 ----- ------------ --------------- ----- ------------ --------------- 34731 18 -0.640349 1 Xe pz 17 0.613385 1 Xe py 34732 15 -0.380786 1 Xe pz 14 0.364752 1 Xe py 34733 16 -0.327327 1 Xe px 13 -0.194646 1 Xe px 34734 12 -0.172135 1 Xe pz 11 0.164887 1 Xe py 34735 21 -0.158305 1 Xe pz 20 0.151639 1 Xe py 34736 34737 Vector 27 Occ=2.000000D+00 E=-3.030031D-01 34738 MO Center= 7.8D-15, 1.9D-15, 4.4D-15, r^2= 1.7D+00 34739 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34740 ----- ------------ --------------- ----- ------------ --------------- 34741 18 0.694672 1 Xe pz 17 0.546195 1 Xe py 34742 15 0.413090 1 Xe pz 16 -0.335458 1 Xe px 34743 14 0.324798 1 Xe py 13 -0.199482 1 Xe px 34744 12 0.186738 1 Xe pz 21 0.171735 1 Xe pz 34745 34746 Vector 28 Occ=0.000000D+00 E= 1.762555D-01 34747 MO Center= -3.4D-13, -2.5D-13, -9.9D-13, r^2= 4.1D+00 34748 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34749 ----- ------------ --------------- ----- ------------ --------------- 34750 6 4.876308 1 Xe s 5 1.754136 1 Xe s 34751 34 -1.196507 1 Xe dxx 37 -1.196507 1 Xe dyy 34752 39 -1.196507 1 Xe dzz 4 0.738537 1 Xe s 34753 28 0.652026 1 Xe dxx 31 0.652026 1 Xe dyy 34754 33 0.652026 1 Xe dzz 3 -0.391511 1 Xe s 34755 34756 Vector 29 Occ=0.000000D+00 E= 2.072092D-01 34757 MO Center= 2.4D-13, -5.2D-14, 8.0D-15, r^2= 5.0D+00 34758 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34759 ----- ------------ --------------- ----- ------------ --------------- 34760 19 1.307308 1 Xe px 16 -1.184788 1 Xe px 34761 13 -0.477588 1 Xe px 20 -0.293216 1 Xe py 34762 17 0.265736 1 Xe py 10 -0.204637 1 Xe px 34763 34764 Vector 30 Occ=0.000000D+00 E= 2.072092D-01 34765 MO Center= 2.8D-14, 1.3D-13, -2.4D-14, r^2= 5.0D+00 34766 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34767 ----- ------------ --------------- ----- ------------ --------------- 34768 20 1.287725 1 Xe py 17 -1.167041 1 Xe py 34769 14 -0.470434 1 Xe py 19 0.289705 1 Xe px 34770 16 -0.262555 1 Xe px 21 -0.229979 1 Xe pz 34771 18 0.208425 1 Xe pz 11 -0.201572 1 Xe py 34772 34773 Vector 31 Occ=0.000000D+00 E= 2.072092D-01 34774 MO Center= 3.2D-14, 1.7D-13, 1.0D-12, r^2= 5.0D+00 34775 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34776 ----- ------------ --------------- ----- ------------ --------------- 34777 21 1.319901 1 Xe pz 18 -1.196202 1 Xe pz 34778 15 -0.482189 1 Xe pz 20 0.225486 1 Xe py 34779 12 -0.206609 1 Xe pz 17 -0.204353 1 Xe py 34780 34781 Vector 32 Occ=0.000000D+00 E= 2.760544D-01 34782 MO Center= 9.0D-15, -2.1D-14, 5.1D-15, r^2= 1.9D+00 34783 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34784 ----- ------------ --------------- ----- ------------ --------------- 34785 35 1.260751 1 Xe dxy 39 0.728560 1 Xe dzz 34786 29 0.431266 1 Xe dxy 34 -0.393422 1 Xe dxx 34787 38 0.343299 1 Xe dyz 37 -0.335138 1 Xe dyy 34788 33 0.249219 1 Xe dzz 23 -0.153869 1 Xe dxy 34789 34790 Vector 33 Occ=0.000000D+00 E= 2.760544D-01 34791 MO Center= 5.9D-15, -1.5D-14, -5.4D-15, r^2= 1.9D+00 34792 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34793 ----- ------------ --------------- ----- ------------ --------------- 34794 37 0.979640 1 Xe dyy 35 0.629515 1 Xe dxy 34795 34 -0.561589 1 Xe dxx 39 -0.418051 1 Xe dzz 34796 31 0.335106 1 Xe dyy 29 0.215339 1 Xe dxy 34797 28 -0.192103 1 Xe dxx 34798 34799 Vector 34 Occ=0.000000D+00 E= 2.760544D-01 34800 MO Center= 2.6D-14, 1.3D-14, -3.2D-15, r^2= 1.9D+00 34801 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34802 ----- ------------ --------------- ----- ------------ --------------- 34803 35 1.065389 1 Xe dxy 34 0.782778 1 Xe dxx 34804 39 -0.615392 1 Xe dzz 29 0.364438 1 Xe dxy 34805 36 -0.334630 1 Xe dxz 28 0.267765 1 Xe dxx 34806 33 -0.210508 1 Xe dzz 37 -0.167386 1 Xe dyy 34807 34808 Vector 35 Occ=0.000000D+00 E= 2.760544D-01 34809 MO Center= 1.9D-15, 3.1D-15, -1.6D-15, r^2= 1.9D+00 34810 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34811 ----- ------------ --------------- ----- ------------ --------------- 34812 38 1.454540 1 Xe dyz 36 1.054047 1 Xe dxz 34813 32 0.497555 1 Xe dyz 30 0.360559 1 Xe dxz 34814 26 -0.177520 1 Xe dyz 35 -0.151912 1 Xe dxy 34815 34816 Vector 36 Occ=0.000000D+00 E= 2.760544D-01 34817 MO Center= -3.6D-15, 2.1D-15, -5.7D-15, r^2= 1.9D+00 34818 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34819 ----- ------------ --------------- ----- ------------ --------------- 34820 36 1.441934 1 Xe dxz 38 -1.022340 1 Xe dyz 34821 30 0.493243 1 Xe dxz 35 0.400356 1 Xe dxy 34822 32 -0.349712 1 Xe dyz 24 -0.175981 1 Xe dxz 34823 34824 Vector 37 Occ=0.000000D+00 E= 1.152918D+00 34825 MO Center= 1.3D-15, 2.2D-16, 3.5D-15, r^2= 2.8D+00 34826 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34827 ----- ------------ --------------- ----- ------------ --------------- 34828 6 5.878997 1 Xe s 34 -2.755895 1 Xe dxx 34829 37 -2.755895 1 Xe dyy 39 -2.755895 1 Xe dzz 34830 28 1.494130 1 Xe dxx 31 1.494130 1 Xe dyy 34831 33 1.494130 1 Xe dzz 5 -1.317765 1 Xe s 34832 4 1.224623 1 Xe s 2 -0.154597 1 Xe s 34833 34834 34835 Task times cpu: 2.2s wall: 2.3s 34836 34837 34838 NWChem Input Module 34839 ------------------- 34840 34841 34842 34843 NWChem DFT Module 34844 ----------------- 34845 34846 34847 34848 34849 Summary of "ao basis" -> "ao basis" (cartesian) 34850 ------------------------------------------------------------------------------ 34851 Tag Description Shells Functions and Types 34852 ---------------- ------------------------------ ------ --------------------- 34853 Xe user specified 14 39 6s5p3d 34854 34855 34856 Caching 1-el integrals 34857 34858 General Information 34859 ------------------- 34860 SCF calculation type: DFT 34861 Wavefunction type: closed shell. 34862 No. of atoms : 1 34863 No. of electrons : 54 34864 Alpha electrons : 27 34865 Beta electrons : 27 34866 Charge : 0 34867 Spin multiplicity: 1 34868 Use of symmetry is: off; symmetry adaption is: off 34869 Maximum number of iterations: 30 34870 AO basis - number of functions: 39 34871 number of shells: 14 34872 Convergence on energy requested: 1.00D-06 34873 Convergence on density requested: 1.00D-05 34874 Convergence on gradient requested: 5.00D-04 34875 34876 XC Information 34877 -------------- 34878 Slater Exchange Functional 1.000 local 34879 VWN V Correlation Functional 1.000 local 34880 34881 Grid Information 34882 ---------------- 34883 Grid used for XC integration: medium 34884 Radial quadrature: Mura-Knowles 34885 Angular quadrature: Lebedev. 34886 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 34887 --- ---------- --------- --------- --------- 34888 Xe 1.40 123 6.0 590 34889 Grid pruning is: on 34890 Number of quadrature shells: 123 34891 Spatial weights used: Erf1 34892 34893 Convergence Information 34894 ----------------------- 34895 Convergence aids based upon iterative change in 34896 total energy or number of iterations. 34897 Levelshifting, if invoked, occurs when the 34898 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 34899 DIIS, if invoked, will attempt to extrapolate 34900 using up to (NFOCK): 10 stored Fock matrices. 34901 34902 Damping( 0%) Levelshifting(0.5) DIIS 34903 --------------- ------------------- --------------- 34904 dE on: start ASAP start 34905 dE off: 2 iters 30 iters 30 iters 34906 34907 34908 Screening Tolerance Information 34909 ------------------------------- 34910 Density screening/tol_rho: 1.00D-10 34911 AO Gaussian exp screening on grid/accAOfunc: 14 34912 CD Gaussian exp screening on grid/accCDfunc: 20 34913 XC Gaussian exp screening on grid/accXCfunc: 20 34914 Schwarz screening/accCoul: 1.00D-08 34915 34916 ================================== 34917 === Current Density Functional === 34918 ================================== 34919 34920 1.00000000 TPSS (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) 34921 34922 Superposition of Atomic Density Guess 34923 ------------------------------------- 34924 34925 Sum of atomic energies: -7231.25406038 34926 34927 Non-variational initial energy 34928 ------------------------------ 34929 34930 Total energy = -7231.254059 34931 1-e energy = -9930.471514 34932 2-e energy = 2699.217456 34933 HOMO = -0.458186 34934 LUMO = 0.296206 34935 34936 Time after variat. SCF: 229.9 34937 Time prior to 1st pass: 229.9 34938 34939 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 34940 Record size in doubles = 12289 No. of grid_pts per rec = 3070 34941 Max. records in memory = 8 Max. recs in file = 253312716 34942 34943 34944 Memory utilization after 1st SCF pass: 34945 Heap Space remaining (MW): 13.00 13002926 34946 Stack Space remaining (MW): 13.11 13106904 34947 34948 convergence iter energy DeltaE RMS-Dens Diis-err time 34949 ---------------- ----- ----------------- --------- --------- --------- ------ 34950 d= 0,ls=0.0,diis 1 -7233.5867025731 -7.23D+03 1.33D-02 1.22D+00 230.3 34951 d= 0,ls=0.0,diis 2 -7233.5906560172 -3.95D-03 3.56D-03 1.52D-03 230.6 34952 d= 0,ls=0.0,diis 3 -7233.5907827740 -1.27D-04 1.49D-03 7.48D-04 231.0 34953 d= 0,ls=0.0,diis 4 -7233.5909015335 -1.19D-04 4.34D-05 4.52D-07 231.4 34954 d= 0,ls=0.0,diis 5 -7233.5909015675 -3.40D-08 5.51D-06 7.07D-09 231.8 34955 34956 34957 Total DFT energy = -7233.590901567486 34958 One electron energy = -9931.267456484538 34959 Coulomb energy = 2878.861419631346 34960 Exchange-Corr. energy = -181.184864714293 34961 Nuclear repulsion energy = 0.000000000000 34962 34963 Numeric. integr. density = 54.000000034615 34964 34965 Total iterative time = 1.9s 34966 34967 34968 34969 DFT Final Molecular Orbital Analysis 34970 ------------------------------------ 34971 34972 Vector 17 Occ=2.000000D+00 E=-5.118609D+00 34973 MO Center= 4.7D-17, -5.2D-16, -4.0D-16, r^2= 1.9D-01 34974 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34975 ----- ------------ --------------- ----- ------------ --------------- 34976 15 1.030538 1 Xe pz 12 0.634470 1 Xe pz 34977 14 0.510535 1 Xe py 11 0.314321 1 Xe py 34978 13 -0.300008 1 Xe px 9 -0.186134 1 Xe pz 34979 10 -0.184705 1 Xe px 34980 34981 Vector 18 Occ=2.000000D+00 E=-5.118609D+00 34982 MO Center= -6.2D-16, -2.8D-16, -2.0D-16, r^2= 1.9D-01 34983 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34984 ----- ------------ --------------- ----- ------------ --------------- 34985 13 1.096751 1 Xe px 10 0.675236 1 Xe px 34986 14 0.447521 1 Xe py 11 0.275525 1 Xe py 34987 7 -0.198094 1 Xe px 34988 34989 Vector 19 Occ=2.000000D+00 E=-2.300695D+00 34990 MO Center= 7.0D-17, 2.6D-16, 1.4D-16, r^2= 2.5D-01 34991 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34992 ----- ------------ --------------- ----- ------------ --------------- 34993 28 1.021646 1 Xe dxx 31 -0.770021 1 Xe dyy 34994 22 -0.410137 1 Xe dxx 25 0.309123 1 Xe dyy 34995 29 0.262242 1 Xe dxy 33 -0.251624 1 Xe dzz 34996 34997 Vector 20 Occ=2.000000D+00 E=-2.300695D+00 34998 MO Center= -3.0D-17, -3.1D-17, -1.3D-16, r^2= 2.5D-01 34999 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35000 ----- ------------ --------------- ----- ------------ --------------- 35001 30 1.532970 1 Xe dxz 29 -0.659147 1 Xe dxy 35002 24 -0.615407 1 Xe dxz 33 0.436713 1 Xe dzz 35003 31 -0.331905 1 Xe dyy 32 0.268387 1 Xe dyz 35004 23 0.264613 1 Xe dxy 27 -0.175317 1 Xe dzz 35005 35006 Vector 21 Occ=2.000000D+00 E=-2.300695D+00 35007 MO Center= -6.1D-17, -1.7D-16, 1.4D-16, r^2= 2.5D-01 35008 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35009 ----- ------------ --------------- ----- ------------ --------------- 35010 30 0.978962 1 Xe dxz 33 -0.846018 1 Xe dzz 35011 31 0.652575 1 Xe dyy 24 -0.393001 1 Xe dxz 35012 29 0.375941 1 Xe dxy 27 0.339631 1 Xe dzz 35013 25 -0.261975 1 Xe dyy 28 0.193442 1 Xe dxx 35014 23 -0.150921 1 Xe dxy 35015 35016 Vector 22 Occ=2.000000D+00 E=-2.300695D+00 35017 MO Center= -1.1D-16, 2.1D-16, -4.7D-17, r^2= 2.5D-01 35018 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35019 ----- ------------ --------------- ----- ------------ --------------- 35020 29 1.594669 1 Xe dxy 23 -0.640175 1 Xe dxy 35021 32 -0.446321 1 Xe dyz 33 0.434503 1 Xe dzz 35022 30 0.405257 1 Xe dxz 28 -0.260400 1 Xe dxx 35023 26 0.179174 1 Xe dyz 27 -0.174430 1 Xe dzz 35024 31 -0.174103 1 Xe dyy 24 -0.162689 1 Xe dxz 35025 35026 Vector 23 Occ=2.000000D+00 E=-2.300695D+00 35027 MO Center= 2.1D-17, 1.0D-16, 5.0D-17, r^2= 2.5D-01 35028 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35029 ----- ------------ --------------- ----- ------------ --------------- 35030 32 1.783474 1 Xe dyz 26 -0.715971 1 Xe dyz 35031 29 0.541003 1 Xe dxy 23 -0.217184 1 Xe dxy 35032 35033 Vector 24 Occ=2.000000D+00 E=-6.733467D-01 35034 MO Center= -2.5D-15, 3.8D-16, 1.4D-17, r^2= 1.2D+00 35035 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35036 ----- ------------ --------------- ----- ------------ --------------- 35037 5 0.694636 1 Xe s 4 0.610355 1 Xe s 35038 6 -0.423373 1 Xe s 3 -0.284985 1 Xe s 35039 35040 Vector 25 Occ=2.000000D+00 E=-3.091356D-01 35041 MO Center= 2.4D-15, -3.8D-15, 6.1D-15, r^2= 1.7D+00 35042 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35043 ----- ------------ --------------- ----- ------------ --------------- 35044 18 0.935693 1 Xe pz 15 0.557384 1 Xe pz 35045 12 0.251992 1 Xe pz 21 0.235345 1 Xe pz 35046 35047 Vector 26 Occ=2.000000D+00 E=-3.091356D-01 35048 MO Center= -3.2D-15, 2.8D-15, 5.6D-15, r^2= 1.7D+00 35049 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35050 ----- ------------ --------------- ----- ------------ --------------- 35051 17 0.938669 1 Xe py 14 0.559157 1 Xe py 35052 11 0.252793 1 Xe py 20 0.236094 1 Xe py 35053 35054 Vector 27 Occ=2.000000D+00 E=-3.091356D-01 35055 MO Center= -5.4D-15, 3.7D-15, 7.8D-15, r^2= 1.7D+00 35056 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35057 ----- ------------ --------------- ----- ------------ --------------- 35058 16 0.933933 1 Xe px 13 0.556335 1 Xe px 35059 10 0.251518 1 Xe px 19 0.234902 1 Xe px 35060 35061 Vector 28 Occ=0.000000D+00 E= 1.614704D-01 35062 MO Center= 2.3D-13, 5.2D-13, 8.7D-14, r^2= 4.2D+00 35063 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35064 ----- ------------ --------------- ----- ------------ --------------- 35065 6 4.907043 1 Xe s 5 1.753810 1 Xe s 35066 34 -1.209793 1 Xe dxx 37 -1.209793 1 Xe dyy 35067 39 -1.209793 1 Xe dzz 4 0.724552 1 Xe s 35068 28 0.649650 1 Xe dxx 31 0.649650 1 Xe dyy 35069 33 0.649650 1 Xe dzz 3 -0.389205 1 Xe s 35070 35071 Vector 29 Occ=0.000000D+00 E= 1.984471D-01 35072 MO Center= -3.8D-14, -5.2D-13, 9.2D-16, r^2= 5.0D+00 35073 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35074 ----- ------------ --------------- ----- ------------ --------------- 35075 20 1.335341 1 Xe py 17 -1.213047 1 Xe py 35076 14 -0.489634 1 Xe py 11 -0.209814 1 Xe py 35077 35078 Vector 30 Occ=0.000000D+00 E= 1.984471D-01 35079 MO Center= -2.5D-14, -6.4D-15, -1.1D-13, r^2= 5.0D+00 35080 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35081 ----- ------------ --------------- ----- ------------ --------------- 35082 21 1.306046 1 Xe pz 18 -1.186436 1 Xe pz 35083 15 -0.478893 1 Xe pz 19 0.296005 1 Xe px 35084 16 -0.268897 1 Xe px 12 -0.205211 1 Xe pz 35085 35086 Vector 31 Occ=0.000000D+00 E= 1.984471D-01 35087 MO Center= -1.6D-13, 6.7D-15, 3.1D-14, r^2= 5.0D+00 35088 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35089 ----- ------------ --------------- ----- ------------ --------------- 35090 19 1.302172 1 Xe px 16 -1.182916 1 Xe px 35091 13 -0.477472 1 Xe px 21 -0.295979 1 Xe pz 35092 18 0.268873 1 Xe pz 10 -0.204602 1 Xe px 35093 35094 Vector 32 Occ=0.000000D+00 E= 2.723597D-01 35095 MO Center= 9.3D-15, -1.2D-15, 5.8D-15, r^2= 1.9D+00 35096 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35097 ----- ------------ --------------- ----- ------------ --------------- 35098 38 0.886782 1 Xe dyz 36 0.821330 1 Xe dxz 35099 34 0.722264 1 Xe dxx 37 -0.546028 1 Xe dyy 35100 35 0.376054 1 Xe dxy 32 0.304085 1 Xe dyz 35101 30 0.281641 1 Xe dxz 28 0.247670 1 Xe dxx 35102 31 -0.187237 1 Xe dyy 39 -0.176236 1 Xe dzz 35103 35104 Vector 33 Occ=0.000000D+00 E= 2.723597D-01 35105 MO Center= -2.2D-15, -9.4D-15, -7.6D-15, r^2= 1.9D+00 35106 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35107 ----- ------------ --------------- ----- ------------ --------------- 35108 38 1.056539 1 Xe dyz 34 -0.706996 1 Xe dxx 35109 35 0.565726 1 Xe dxy 36 0.565054 1 Xe dxz 35110 37 0.464163 1 Xe dyy 32 0.362296 1 Xe dyz 35111 28 -0.242435 1 Xe dxx 39 0.242833 1 Xe dzz 35112 29 0.193992 1 Xe dxy 30 0.193762 1 Xe dxz 35113 35114 Vector 34 Occ=0.000000D+00 E= 2.723597D-01 35115 MO Center= 2.4D-15, 2.3D-15, -4.9D-15, r^2= 1.9D+00 35116 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35117 ----- ------------ --------------- ----- ------------ --------------- 35118 39 0.895754 1 Xe dzz 37 -0.706528 1 Xe dyy 35119 36 -0.524710 1 Xe dxz 38 0.446827 1 Xe dyz 35120 35 -0.392966 1 Xe dxy 33 0.307161 1 Xe dzz 35121 31 -0.242274 1 Xe dyy 34 -0.189225 1 Xe dxx 35122 30 -0.179927 1 Xe dxz 32 0.153220 1 Xe dyz 35123 35124 Vector 35 Occ=0.000000D+00 E= 2.723597D-01 35125 MO Center= -1.7D-14, 1.5D-14, -1.8D-14, r^2= 1.9D+00 35126 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35127 ----- ------------ --------------- ----- ------------ --------------- 35128 36 1.158361 1 Xe dxz 38 -1.079410 1 Xe dyz 35129 39 0.453517 1 Xe dzz 35 0.418731 1 Xe dxy 35130 30 0.397211 1 Xe dxz 32 -0.370139 1 Xe dyz 35131 37 -0.261498 1 Xe dyy 34 -0.192020 1 Xe dxx 35132 33 0.155515 1 Xe dzz 35133 35134 Vector 36 Occ=0.000000D+00 E= 2.723597D-01 35135 MO Center= 3.8D-15, -6.0D-16, 2.9D-16, r^2= 1.9D+00 35136 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35137 ----- ------------ --------------- ----- ------------ --------------- 35138 35 1.585214 1 Xe dxy 36 -0.832547 1 Xe dxz 35139 29 0.543583 1 Xe dxy 30 -0.285487 1 Xe dxz 35140 23 -0.194125 1 Xe dxy 38 -0.191532 1 Xe dyz 35141 35142 Vector 37 Occ=0.000000D+00 E= 1.145795D+00 35143 MO Center= -1.1D-15, -2.8D-15, 1.4D-16, r^2= 2.8D+00 35144 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35145 ----- ------------ --------------- ----- ------------ --------------- 35146 6 5.858519 1 Xe s 34 -2.754657 1 Xe dxx 35147 37 -2.754657 1 Xe dyy 39 -2.754657 1 Xe dzz 35148 28 1.510881 1 Xe dxx 31 1.510881 1 Xe dyy 35149 33 1.510881 1 Xe dzz 5 -1.343209 1 Xe s 35150 4 1.258234 1 Xe s 2 -0.154069 1 Xe s 35151 35152 35153 Task times cpu: 2.3s wall: 2.3s 35154 35155 35156 NWChem Input Module 35157 ------------------- 35158 35159 35160 35161 NWChem DFT Module 35162 ----------------- 35163 35164 35165 35166 35167 Summary of "ao basis" -> "ao basis" (cartesian) 35168 ------------------------------------------------------------------------------ 35169 Tag Description Shells Functions and Types 35170 ---------------- ------------------------------ ------ --------------------- 35171 Xe user specified 14 39 6s5p3d 35172 35173 35174 Caching 1-el integrals 35175 35176 General Information 35177 ------------------- 35178 SCF calculation type: DFT 35179 Wavefunction type: closed shell. 35180 No. of atoms : 1 35181 No. of electrons : 54 35182 Alpha electrons : 27 35183 Beta electrons : 27 35184 Charge : 0 35185 Spin multiplicity: 1 35186 Use of symmetry is: off; symmetry adaption is: off 35187 Maximum number of iterations: 30 35188 AO basis - number of functions: 39 35189 number of shells: 14 35190 Convergence on energy requested: 1.00D-06 35191 Convergence on density requested: 1.00D-05 35192 Convergence on gradient requested: 5.00D-04 35193 35194 XC Information 35195 -------------- 35196 Slater Exchange Functional 1.000 local 35197 VWN V Correlation Functional 1.000 local 35198 35199 Grid Information 35200 ---------------- 35201 Grid used for XC integration: medium 35202 Radial quadrature: Mura-Knowles 35203 Angular quadrature: Lebedev. 35204 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 35205 --- ---------- --------- --------- --------- 35206 Xe 1.40 123 6.0 590 35207 Grid pruning is: on 35208 Number of quadrature shells: 123 35209 Spatial weights used: Erf1 35210 35211 Convergence Information 35212 ----------------------- 35213 Convergence aids based upon iterative change in 35214 total energy or number of iterations. 35215 Levelshifting, if invoked, occurs when the 35216 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 35217 DIIS, if invoked, will attempt to extrapolate 35218 using up to (NFOCK): 10 stored Fock matrices. 35219 35220 Damping( 0%) Levelshifting(0.5) DIIS 35221 --------------- ------------------- --------------- 35222 dE on: start ASAP start 35223 dE off: 2 iters 30 iters 30 iters 35224 35225 35226 Screening Tolerance Information 35227 ------------------------------- 35228 Density screening/tol_rho: 1.00D-10 35229 AO Gaussian exp screening on grid/accAOfunc: 14 35230 CD Gaussian exp screening on grid/accCDfunc: 20 35231 XC Gaussian exp screening on grid/accXCfunc: 20 35232 Schwarz screening/accCoul: 1.00D-08 35233 35234 ================================== 35235 === Current Density Functional === 35236 ================================== 35237 35238 0.10000000 Hartree-Fock Exchange 35239 1.00000000 TPSSH (VN Staveroverov, GE Scuseria, J Tao, JP Perdew, J.Chem.Phys. 119, 12129 (2003) doi:10.1063/1.1626543) 35240 35241 Superposition of Atomic Density Guess 35242 ------------------------------------- 35243 35244 Sum of atomic energies: -7231.25406038 35245 35246 Non-variational initial energy 35247 ------------------------------ 35248 35249 Total energy = -7231.254059 35250 1-e energy = -9930.471514 35251 2-e energy = 2699.217456 35252 HOMO = -0.458186 35253 LUMO = 0.296206 35254 35255 Time after variat. SCF: 232.2 35256 Time prior to 1st pass: 232.2 35257 35258 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 35259 Record size in doubles = 12289 No. of grid_pts per rec = 3070 35260 Max. records in memory = 8 Max. recs in file = 253312716 35261 35262 35263 Memory utilization after 1st SCF pass: 35264 Heap Space remaining (MW): 13.00 13002926 35265 Stack Space remaining (MW): 13.11 13106904 35266 35267 convergence iter energy DeltaE RMS-Dens Diis-err time 35268 ---------------- ----- ----------------- --------- --------- --------- ------ 35269 d= 0,ls=0.0,diis 1 -7233.6462005046 -7.23D+03 1.20D-02 9.82D-01 232.6 35270 d= 0,ls=0.0,diis 2 -7233.6494926524 -3.29D-03 2.98D-03 1.18D-03 233.0 35271 d= 0,ls=0.0,diis 3 -7233.6496144065 -1.22D-04 1.17D-03 5.00D-04 233.5 35272 d= 0,ls=0.0,diis 4 -7233.6496885108 -7.41D-05 2.96D-05 1.93D-07 233.9 35273 d= 0,ls=0.0,diis 5 -7233.6496885363 -2.55D-08 2.99D-06 2.12D-09 234.3 35274 35275 35276 Total DFT energy = -7233.649688536289 35277 One electron energy = -9931.383187343148 35278 Coulomb energy = 2878.983581925708 35279 Exchange-Corr. energy = -181.250083118848 35280 Nuclear repulsion energy = 0.000000000000 35281 35282 Numeric. integr. density = 54.000000034282 35283 35284 Total iterative time = 2.1s 35285 35286 35287 35288 DFT Final Molecular Orbital Analysis 35289 ------------------------------------ 35290 35291 Vector 17 Occ=2.000000D+00 E=-5.212817D+00 35292 MO Center= -2.7D-16, -4.0D-16, 1.4D-17, r^2= 1.9D-01 35293 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35294 ----- ------------ --------------- ----- ------------ --------------- 35295 14 1.048195 1 Xe py 11 0.644980 1 Xe py 35296 13 -0.516533 1 Xe px 10 -0.317835 1 Xe px 35297 15 -0.218504 1 Xe pz 8 -0.189178 1 Xe py 35298 35299 Vector 18 Occ=2.000000D+00 E=-5.212817D+00 35300 MO Center= -2.6D-16, -5.3D-16, -2.2D-16, r^2= 1.9D-01 35301 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35302 ----- ------------ --------------- ----- ------------ --------------- 35303 15 1.166357 1 Xe pz 12 0.717688 1 Xe pz 35304 9 -0.210503 1 Xe pz 14 0.163419 1 Xe py 35305 13 -0.161766 1 Xe px 35306 35307 Vector 19 Occ=2.000000D+00 E=-2.353133D+00 35308 MO Center= 5.7D-17, 7.0D-16, 6.3D-16, r^2= 2.5D-01 35309 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35310 ----- ------------ --------------- ----- ------------ --------------- 35311 28 0.957356 1 Xe dxx 32 -0.810096 1 Xe dyz 35312 31 -0.544811 1 Xe dyy 33 -0.412545 1 Xe dzz 35313 22 -0.383960 1 Xe dxx 26 0.324899 1 Xe dyz 35314 29 -0.239138 1 Xe dxy 25 0.218503 1 Xe dyy 35315 27 0.165456 1 Xe dzz 35316 35317 Vector 20 Occ=2.000000D+00 E=-2.353133D+00 35318 MO Center= 2.3D-16, 4.4D-17, -1.1D-17, r^2= 2.5D-01 35319 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35320 ----- ------------ --------------- ----- ------------ --------------- 35321 29 1.812491 1 Xe dxy 23 -0.726922 1 Xe dxy 35322 32 -0.316150 1 Xe dyz 33 -0.163199 1 Xe dzz 35323 35324 Vector 21 Occ=2.000000D+00 E=-2.353133D+00 35325 MO Center= 2.4D-16, 6.9D-16, -4.3D-16, r^2= 2.5D-01 35326 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35327 ----- ------------ --------------- ----- ------------ --------------- 35328 32 1.199702 1 Xe dyz 33 -0.811621 1 Xe dzz 35329 26 -0.481156 1 Xe dyz 31 0.416644 1 Xe dyy 35330 28 0.394977 1 Xe dxx 27 0.325511 1 Xe dzz 35331 30 0.254000 1 Xe dxz 25 -0.167100 1 Xe dyy 35332 22 -0.158410 1 Xe dxx 35333 35334 Vector 22 Occ=2.000000D+00 E=-2.353133D+00 35335 MO Center= -7.5D-17, 1.2D-16, -2.9D-16, r^2= 2.5D-01 35336 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35337 ----- ------------ --------------- ----- ------------ --------------- 35338 32 1.133829 1 Xe dyz 31 -0.807413 1 Xe dyy 35339 33 0.520666 1 Xe dzz 26 -0.454736 1 Xe dyz 35340 29 0.363122 1 Xe dxy 25 0.323823 1 Xe dyy 35341 28 0.286747 1 Xe dxx 30 -0.230967 1 Xe dxz 35342 27 -0.208820 1 Xe dzz 35343 35344 Vector 23 Occ=2.000000D+00 E=-2.353133D+00 35345 MO Center= -1.3D-16, 1.1D-16, -3.3D-16, r^2= 2.5D-01 35346 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35347 ----- ------------ --------------- ----- ------------ --------------- 35348 30 1.829374 1 Xe dxz 24 -0.733693 1 Xe dxz 35349 33 0.183746 1 Xe dzz 31 -0.173837 1 Xe dyy 35350 35351 Vector 24 Occ=2.000000D+00 E=-7.046438D-01 35352 MO Center= -1.1D-14, -1.1D-14, 7.2D-15, r^2= 1.2D+00 35353 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35354 ----- ------------ --------------- ----- ------------ --------------- 35355 5 0.694124 1 Xe s 4 0.600445 1 Xe s 35356 6 -0.428647 1 Xe s 3 -0.283779 1 Xe s 35357 35358 Vector 25 Occ=2.000000D+00 E=-3.276785D-01 35359 MO Center= 2.6D-14, -3.0D-15, 6.5D-15, r^2= 1.7D+00 35360 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35361 ----- ------------ --------------- ----- ------------ --------------- 35362 16 0.902948 1 Xe px 13 0.537408 1 Xe px 35363 10 0.242764 1 Xe px 18 0.242737 1 Xe pz 35364 19 0.225757 1 Xe px 35365 35366 Vector 26 Occ=2.000000D+00 E=-3.276785D-01 35367 MO Center= -3.1D-15, -6.9D-15, -3.7D-16, r^2= 1.7D+00 35368 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35369 ----- ------------ --------------- ----- ------------ --------------- 35370 18 0.794893 1 Xe pz 15 0.473097 1 Xe pz 35371 17 0.428355 1 Xe py 16 -0.272742 1 Xe px 35372 14 0.254944 1 Xe py 12 0.213713 1 Xe pz 35373 21 0.198741 1 Xe pz 13 -0.162328 1 Xe px 35374 35375 Vector 27 Occ=2.000000D+00 E=-3.276785D-01 35376 MO Center= -4.8D-15, 3.2D-15, -2.4D-15, r^2= 1.7D+00 35377 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35378 ----- ------------ --------------- ----- ------------ --------------- 35379 17 0.831112 1 Xe py 14 0.494653 1 Xe py 35380 18 -0.446044 1 Xe pz 15 -0.265472 1 Xe pz 35381 11 0.223451 1 Xe py 20 0.207797 1 Xe py 35382 35383 Vector 28 Occ=0.000000D+00 E= 1.733797D-01 35384 MO Center= -1.4D-13, 9.0D-14, 5.3D-13, r^2= 4.2D+00 35385 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35386 ----- ------------ --------------- ----- ------------ --------------- 35387 6 4.931586 1 Xe s 5 1.750709 1 Xe s 35388 34 -1.221518 1 Xe dxx 37 -1.221518 1 Xe dyy 35389 39 -1.221518 1 Xe dzz 4 0.726550 1 Xe s 35390 28 0.654016 1 Xe dxx 31 0.654016 1 Xe dyy 35391 33 0.654016 1 Xe dzz 3 -0.389033 1 Xe s 35392 35393 Vector 29 Occ=0.000000D+00 E= 2.108213D-01 35394 MO Center= 1.1D-13, -5.9D-14, -5.0D-13, r^2= 5.0D+00 35395 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35396 ----- ------------ --------------- ----- ------------ --------------- 35397 21 1.306078 1 Xe pz 18 -1.185496 1 Xe pz 35398 15 -0.478130 1 Xe pz 19 -0.255486 1 Xe px 35399 16 0.231898 1 Xe px 12 -0.204712 1 Xe pz 35400 20 0.151421 1 Xe py 35401 35402 Vector 30 Occ=0.000000D+00 E= 2.108213D-01 35403 MO Center= 4.3D-14, -1.2D-14, 6.7D-15, r^2= 5.0D+00 35404 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35405 ----- ------------ --------------- ----- ------------ --------------- 35406 19 1.294013 1 Xe px 16 -1.174544 1 Xe px 35407 13 -0.473713 1 Xe px 21 0.277106 1 Xe pz 35408 18 -0.251523 1 Xe pz 20 -0.206845 1 Xe py 35409 10 -0.202821 1 Xe px 17 0.187748 1 Xe py 35410 35411 Vector 31 Occ=0.000000D+00 E= 2.108213D-01 35412 MO Center= 1.2D-14, -4.2D-14, -1.2D-15, r^2= 5.0D+00 35413 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35414 ----- ------------ --------------- ----- ------------ --------------- 35415 20 1.314659 1 Xe py 17 -1.193284 1 Xe py 35416 14 -0.481271 1 Xe py 19 0.233023 1 Xe px 35417 16 -0.211509 1 Xe px 11 -0.206057 1 Xe py 35418 35419 Vector 32 Occ=0.000000D+00 E= 2.891958D-01 35420 MO Center= -1.9D-14, 3.9D-14, -8.9D-15, r^2= 1.9D+00 35421 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35422 ----- ------------ --------------- ----- ------------ --------------- 35423 37 1.047436 1 Xe dyy 34 -0.563324 1 Xe dxx 35424 39 -0.484112 1 Xe dzz 31 0.358738 1 Xe dyy 35425 28 -0.192934 1 Xe dxx 33 -0.165804 1 Xe dzz 35426 35427 Vector 33 Occ=0.000000D+00 E= 2.891958D-01 35428 MO Center= -8.2D-15, -3.1D-16, -3.0D-14, r^2= 1.9D+00 35429 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35430 ----- ------------ --------------- ----- ------------ --------------- 35431 39 -0.930572 1 Xe dzz 34 0.884882 1 Xe dxx 35432 33 -0.318714 1 Xe dzz 28 0.303065 1 Xe dxx 35433 35434 Vector 34 Occ=0.000000D+00 E= 2.891958D-01 35435 MO Center= -3.9D-15, 3.6D-15, -1.1D-15, r^2= 1.9D+00 35436 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35437 ----- ------------ --------------- ----- ------------ --------------- 35438 35 1.740320 1 Xe dxy 29 0.596046 1 Xe dxy 35439 38 0.432982 1 Xe dyz 36 -0.292703 1 Xe dxz 35440 23 -0.212653 1 Xe dxy 35441 35442 Vector 35 Occ=0.000000D+00 E= 2.891958D-01 35443 MO Center= 3.7D-16, -2.1D-15, 7.2D-16, r^2= 1.9D+00 35444 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35445 ----- ------------ --------------- ----- ------------ --------------- 35446 38 1.718327 1 Xe dyz 32 0.588513 1 Xe dyz 35447 35 -0.483796 1 Xe dxy 36 -0.339257 1 Xe dxz 35448 26 -0.209966 1 Xe dyz 29 -0.165696 1 Xe dxy 35449 35450 Vector 36 Occ=0.000000D+00 E= 2.891958D-01 35451 MO Center= 3.6D-15, 8.2D-16, 2.4D-15, r^2= 1.9D+00 35452 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35453 ----- ------------ --------------- ----- ------------ --------------- 35454 36 1.760424 1 Xe dxz 30 0.602931 1 Xe dxz 35455 38 0.402706 1 Xe dyz 24 -0.215110 1 Xe dxz 35456 35 0.197511 1 Xe dxy 35457 35458 Vector 37 Occ=0.000000D+00 E= 1.167934D+00 35459 MO Center= -3.5D-16, -6.7D-16, -1.2D-15, r^2= 2.8D+00 35460 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35461 ----- ------------ --------------- ----- ------------ --------------- 35462 6 5.845416 1 Xe s 34 -2.754832 1 Xe dxx 35463 37 -2.754832 1 Xe dyy 39 -2.754832 1 Xe dzz 35464 28 1.527449 1 Xe dxx 31 1.527449 1 Xe dyy 35465 33 1.527449 1 Xe dzz 5 -1.366000 1 Xe s 35466 4 1.290308 1 Xe s 2 -0.153399 1 Xe s 35467 35468 35469 Task times cpu: 2.5s wall: 2.5s 35470 35471 35472 NWChem Input Module 35473 ------------------- 35474 35475 35476 35477 NWChem DFT Module 35478 ----------------- 35479 35480 35481 35482 35483 Summary of "ao basis" -> "ao basis" (cartesian) 35484 ------------------------------------------------------------------------------ 35485 Tag Description Shells Functions and Types 35486 ---------------- ------------------------------ ------ --------------------- 35487 Xe user specified 14 39 6s5p3d 35488 35489 35490 Caching 1-el integrals 35491 35492 General Information 35493 ------------------- 35494 SCF calculation type: DFT 35495 Wavefunction type: closed shell. 35496 No. of atoms : 1 35497 No. of electrons : 54 35498 Alpha electrons : 27 35499 Beta electrons : 27 35500 Charge : 0 35501 Spin multiplicity: 1 35502 Use of symmetry is: off; symmetry adaption is: off 35503 Maximum number of iterations: 30 35504 AO basis - number of functions: 39 35505 number of shells: 14 35506 Convergence on energy requested: 1.00D-06 35507 Convergence on density requested: 1.00D-05 35508 Convergence on gradient requested: 5.00D-04 35509 35510 XC Information 35511 -------------- 35512 Slater Exchange Functional 1.000 local 35513 VWN V Correlation Functional 1.000 local 35514 35515 Grid Information 35516 ---------------- 35517 Grid used for XC integration: medium 35518 Radial quadrature: Mura-Knowles 35519 Angular quadrature: Lebedev. 35520 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 35521 --- ---------- --------- --------- --------- 35522 Xe 1.40 123 6.0 590 35523 Grid pruning is: on 35524 Number of quadrature shells: 123 35525 Spatial weights used: Erf1 35526 35527 Convergence Information 35528 ----------------------- 35529 Convergence aids based upon iterative change in 35530 total energy or number of iterations. 35531 Levelshifting, if invoked, occurs when the 35532 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 35533 DIIS, if invoked, will attempt to extrapolate 35534 using up to (NFOCK): 10 stored Fock matrices. 35535 35536 Damping( 0%) Levelshifting(0.5) DIIS 35537 --------------- ------------------- --------------- 35538 dE on: start ASAP start 35539 dE off: 2 iters 30 iters 30 iters 35540 35541 35542 Screening Tolerance Information 35543 ------------------------------- 35544 Density screening/tol_rho: 1.00D-10 35545 AO Gaussian exp screening on grid/accAOfunc: 14 35546 CD Gaussian exp screening on grid/accCDfunc: 20 35547 XC Gaussian exp screening on grid/accXCfunc: 20 35548 Schwarz screening/accCoul: 1.00D-08 35549 35550 ================================== 35551 === Current Density Functional === 35552 ================================== 35553 35554 1.00000000 KT1 (TW Keal, DJ Tozer, J.Chem.Phys. 119, 3015 (2003) doi:10.1063/1.1590634) 35555 35556 Superposition of Atomic Density Guess 35557 ------------------------------------- 35558 35559 Sum of atomic energies: -7231.25406038 35560 35561 Non-variational initial energy 35562 ------------------------------ 35563 35564 Total energy = -7231.254059 35565 1-e energy = -9930.471514 35566 2-e energy = 2699.217456 35567 HOMO = -0.458186 35568 LUMO = 0.296206 35569 35570 Time after variat. SCF: 234.7 35571 Time prior to 1st pass: 234.7 35572 35573 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 35574 Record size in doubles = 12289 No. of grid_pts per rec = 3070 35575 Max. records in memory = 8 Max. recs in file = 253312716 35576 35577 35578 Memory utilization after 1st SCF pass: 35579 Heap Space remaining (MW): 13.00 13002926 35580 Stack Space remaining (MW): 13.11 13106904 35581 35582 convergence iter energy DeltaE RMS-Dens Diis-err time 35583 ---------------- ----- ----------------- --------- --------- --------- ------ 35584 d= 0,ls=0.0,diis 1 -7242.1461474050 -7.24D+03 1.40D-02 1.22D+00 235.0 35585 d= 0,ls=0.0,diis 2 -7242.1489952745 -2.85D-03 3.00D-03 1.07D-03 235.4 35586 d= 0,ls=0.0,diis 3 -7242.1490512614 -5.60D-05 1.36D-03 5.96D-04 235.7 35587 d= 0,ls=0.0,diis 4 -7242.1491418378 -9.06D-05 4.67D-05 3.78D-07 236.0 35588 d= 0,ls=0.0,diis 5 -7242.1491419214 -8.36D-08 6.39D-06 1.05D-08 236.4 35589 35590 35591 Total DFT energy = -7242.149141921444 35592 One electron energy = -9931.506264880507 35593 Coulomb energy = 2879.130542975066 35594 Exchange-Corr. energy = -189.773420016003 35595 Nuclear repulsion energy = 0.000000000000 35596 35597 Numeric. integr. density = 54.000000038368 35598 35599 Total iterative time = 1.6s 35600 35601 35602 35603 DFT Final Molecular Orbital Analysis 35604 ------------------------------------ 35605 35606 Vector 17 Occ=2.000000D+00 E=-5.129008D+00 35607 MO Center= -5.4D-17, -2.5D-18, 1.6D-16, r^2= 1.9D-01 35608 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35609 ----- ------------ --------------- ----- ------------ --------------- 35610 15 0.979442 1 Xe pz 14 0.645979 1 Xe py 35611 12 0.601682 1 Xe pz 11 0.396832 1 Xe py 35612 13 -0.203610 1 Xe px 9 -0.176294 1 Xe pz 35613 35614 Vector 18 Occ=2.000000D+00 E=-5.129008D+00 35615 MO Center= 9.2D-16, 1.2D-15, 1.2D-16, r^2= 1.9D-01 35616 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35617 ----- ------------ --------------- ----- ------------ --------------- 35618 14 0.987565 1 Xe py 11 0.606672 1 Xe py 35619 15 -0.585681 1 Xe pz 12 -0.359790 1 Xe pz 35620 13 0.315826 1 Xe px 10 0.194015 1 Xe px 35621 8 -0.177756 1 Xe py 35622 35623 Vector 19 Occ=2.000000D+00 E=-2.319619D+00 35624 MO Center= -8.5D-16, 5.0D-16, -1.9D-16, r^2= 2.5D-01 35625 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35626 ----- ------------ --------------- ----- ------------ --------------- 35627 29 1.837059 1 Xe dxy 23 -0.734911 1 Xe dxy 35628 32 0.192812 1 Xe dyz 35629 35630 Vector 20 Occ=2.000000D+00 E=-2.319619D+00 35631 MO Center= 1.9D-16, 2.6D-16, 2.3D-16, r^2= 2.5D-01 35632 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35633 ----- ------------ --------------- ----- ------------ --------------- 35634 32 1.366953 1 Xe dyz 30 1.246076 1 Xe dxz 35635 26 -0.546846 1 Xe dyz 24 -0.498490 1 Xe dxz 35636 29 -0.186377 1 Xe dxy 35637 35638 Vector 21 Occ=2.000000D+00 E=-2.319619D+00 35639 MO Center= 4.3D-16, -3.6D-16, -4.7D-16, r^2= 2.5D-01 35640 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35641 ----- ------------ --------------- ----- ------------ --------------- 35642 30 1.332366 1 Xe dxz 32 -1.224933 1 Xe dyz 35643 24 -0.533010 1 Xe dxz 26 0.490031 1 Xe dyz 35644 33 -0.258541 1 Xe dzz 31 0.150857 1 Xe dyy 35645 35646 Vector 22 Occ=2.000000D+00 E=-2.319619D+00 35647 MO Center= 3.8D-16, 7.8D-17, -2.8D-16, r^2= 2.5D-01 35648 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35649 ----- ------------ --------------- ----- ------------ --------------- 35650 28 1.052133 1 Xe dxx 33 -0.679623 1 Xe dzz 35651 22 -0.420903 1 Xe dxx 31 -0.372509 1 Xe dyy 35652 27 0.271882 1 Xe dzz 32 0.239814 1 Xe dyz 35653 35654 Vector 23 Occ=2.000000D+00 E=-2.319619D+00 35655 MO Center= -1.3D-16, -5.3D-16, -4.1D-16, r^2= 2.5D-01 35656 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35657 ----- ------------ --------------- ----- ------------ --------------- 35658 31 0.984897 1 Xe dyy 33 -0.788133 1 Xe dzz 35659 25 -0.394006 1 Xe dyy 30 -0.369544 1 Xe dxz 35660 27 0.315291 1 Xe dzz 29 0.259537 1 Xe dxy 35661 28 -0.196764 1 Xe dxx 32 0.161778 1 Xe dyz 35662 35663 Vector 24 Occ=2.000000D+00 E=-6.656100D-01 35664 MO Center= -2.7D-15, -1.9D-15, 2.8D-16, r^2= 1.2D+00 35665 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35666 ----- ------------ --------------- ----- ------------ --------------- 35667 5 0.687646 1 Xe s 4 0.627238 1 Xe s 35668 6 -0.442284 1 Xe s 3 -0.281997 1 Xe s 35669 35670 Vector 25 Occ=2.000000D+00 E=-3.075433D-01 35671 MO Center= -6.5D-15, 1.7D-15, 4.3D-16, r^2= 1.8D+00 35672 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35673 ----- ------------ --------------- ----- ------------ --------------- 35674 17 0.639759 1 Xe py 18 0.483524 1 Xe pz 35675 16 0.472631 1 Xe px 14 0.380533 1 Xe py 35676 15 0.287604 1 Xe pz 13 0.281124 1 Xe px 35677 11 0.171567 1 Xe py 20 0.171435 1 Xe py 35678 35679 Vector 26 Occ=2.000000D+00 E=-3.075433D-01 35680 MO Center= 4.1D-15, 2.0D-15, 5.6D-16, r^2= 1.8D+00 35681 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35682 ----- ------------ --------------- ----- ------------ --------------- 35683 17 0.676133 1 Xe py 16 -0.451586 1 Xe px 35684 18 -0.453190 1 Xe pz 14 0.402168 1 Xe py 35685 13 -0.268607 1 Xe px 15 -0.269561 1 Xe pz 35686 11 0.181321 1 Xe py 20 0.181182 1 Xe py 35687 35688 Vector 27 Occ=2.000000D+00 E=-3.075433D-01 35689 MO Center= 8.0D-15, 3.7D-15, 9.6D-15, r^2= 1.8D+00 35690 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35691 ----- ------------ --------------- ----- ------------ --------------- 35692 16 0.662689 1 Xe px 18 -0.653674 1 Xe pz 35693 13 0.394172 1 Xe px 15 -0.388810 1 Xe pz 35694 10 0.177716 1 Xe px 19 0.177580 1 Xe px 35695 12 -0.175298 1 Xe pz 21 -0.175164 1 Xe pz 35696 35697 Vector 28 Occ=0.000000D+00 E= 1.392346D-01 35698 MO Center= -7.5D-14, -2.4D-13, 3.2D-13, r^2= 4.2D+00 35699 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35700 ----- ------------ --------------- ----- ------------ --------------- 35701 6 4.902691 1 Xe s 5 1.756483 1 Xe s 35702 34 -1.207810 1 Xe dxx 37 -1.207810 1 Xe dyy 35703 39 -1.207810 1 Xe dzz 4 0.719946 1 Xe s 35704 28 0.647068 1 Xe dxx 31 0.647068 1 Xe dyy 35705 33 0.647068 1 Xe dzz 3 -0.387440 1 Xe s 35706 35707 Vector 29 Occ=0.000000D+00 E= 1.828774D-01 35708 MO Center= 2.3D-13, 2.0D-13, -1.1D-13, r^2= 5.0D+00 35709 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35710 ----- ------------ --------------- ----- ------------ --------------- 35711 19 -0.891129 1 Xe px 20 -0.853020 1 Xe py 35712 16 0.816690 1 Xe px 17 0.781764 1 Xe py 35713 21 0.515442 1 Xe pz 18 -0.472386 1 Xe pz 35714 13 0.329476 1 Xe px 14 0.315386 1 Xe py 35715 15 -0.190574 1 Xe pz 35716 35717 Vector 30 Occ=0.000000D+00 E= 1.828774D-01 35718 MO Center= -1.5D-13, 1.1D-13, -7.0D-14, r^2= 5.0D+00 35719 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35720 ----- ------------ --------------- ----- ------------ --------------- 35721 19 -0.996296 1 Xe px 16 0.913072 1 Xe px 35722 20 0.743845 1 Xe py 17 -0.681709 1 Xe py 35723 21 -0.491449 1 Xe pz 18 0.450396 1 Xe pz 35724 13 0.368359 1 Xe px 14 -0.275021 1 Xe py 35725 15 0.181703 1 Xe pz 10 0.157483 1 Xe px 35726 35727 Vector 31 Occ=0.000000D+00 E= 1.828774D-01 35728 MO Center= 3.5D-15, -7.2D-14, -1.2D-13, r^2= 5.0D+00 35729 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35730 ----- ------------ --------------- ----- ------------ --------------- 35731 21 -1.131473 1 Xe pz 18 1.036957 1 Xe pz 35732 20 -0.711678 1 Xe py 17 0.652229 1 Xe py 35733 15 0.418338 1 Xe pz 14 0.263128 1 Xe py 35734 12 0.178850 1 Xe pz 35735 35736 Vector 32 Occ=0.000000D+00 E= 2.619256D-01 35737 MO Center= 5.2D-17, -2.5D-15, -1.2D-14, r^2= 1.9D+00 35738 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35739 ----- ------------ --------------- ----- ------------ --------------- 35740 39 0.934796 1 Xe dzz 37 -0.727764 1 Xe dyy 35741 35 -0.501237 1 Xe dxy 36 -0.397425 1 Xe dxz 35742 33 0.316622 1 Xe dzz 31 -0.246499 1 Xe dyy 35743 34 -0.207032 1 Xe dxx 29 -0.169772 1 Xe dxy 35744 35745 Vector 33 Occ=0.000000D+00 E= 2.619256D-01 35746 MO Center= -1.6D-14, -2.8D-15, -5.1D-15, r^2= 1.9D+00 35747 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35748 ----- ------------ --------------- ----- ------------ --------------- 35749 34 0.981964 1 Xe dxx 37 -0.739425 1 Xe dyy 35750 35 0.404243 1 Xe dxy 28 0.332598 1 Xe dxx 35751 31 -0.250448 1 Xe dyy 39 -0.242539 1 Xe dzz 35752 35753 Vector 34 Occ=0.000000D+00 E= 2.619256D-01 35754 MO Center= -7.5D-17, -2.1D-15, -1.1D-15, r^2= 1.9D+00 35755 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35756 ----- ------------ --------------- ----- ------------ --------------- 35757 35 1.450316 1 Xe dxy 36 0.811132 1 Xe dxz 35758 29 0.491232 1 Xe dxy 39 0.405793 1 Xe dzz 35759 34 -0.294173 1 Xe dxx 30 0.274736 1 Xe dxz 35760 23 -0.174676 1 Xe dxy 35761 35762 Vector 35 Occ=0.000000D+00 E= 2.619256D-01 35763 MO Center= 5.3D-15, 6.0D-15, -2.9D-15, r^2= 1.9D+00 35764 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35765 ----- ------------ --------------- ----- ------------ --------------- 35766 36 1.308620 1 Xe dxz 38 1.054064 1 Xe dyz 35767 35 -0.670614 1 Xe dxy 30 0.443239 1 Xe dxz 35768 32 0.357019 1 Xe dyz 29 -0.227142 1 Xe dxy 35769 24 -0.157610 1 Xe dxz 35770 35771 Vector 36 Occ=0.000000D+00 E= 2.619256D-01 35772 MO Center= 8.3D-16, -2.5D-16, -6.9D-16, r^2= 1.9D+00 35773 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35774 ----- ------------ --------------- ----- ------------ --------------- 35775 38 1.474674 1 Xe dyz 36 -0.880389 1 Xe dxz 35776 35 0.580230 1 Xe dxy 32 0.499483 1 Xe dyz 35777 30 -0.298194 1 Xe dxz 29 0.196528 1 Xe dxy 35778 26 -0.177610 1 Xe dyz 35779 35780 Vector 37 Occ=0.000000D+00 E= 1.119967D+00 35781 MO Center= 5.0D-16, 1.2D-15, -2.8D-15, r^2= 2.8D+00 35782 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35783 ----- ------------ --------------- ----- ------------ --------------- 35784 6 5.856625 1 Xe s 34 -2.753377 1 Xe dxx 35785 37 -2.753377 1 Xe dyy 39 -2.753377 1 Xe dzz 35786 28 1.504475 1 Xe dxx 31 1.504475 1 Xe dyy 35787 33 1.504475 1 Xe dzz 5 -1.334902 1 Xe s 35788 4 1.250167 1 Xe s 2 -0.153597 1 Xe s 35789 35790 35791 Task times cpu: 2.0s wall: 2.1s 35792 35793 35794 NWChem Input Module 35795 ------------------- 35796 35797 35798 35799 NWChem DFT Module 35800 ----------------- 35801 35802 35803 35804 35805 Summary of "ao basis" -> "ao basis" (cartesian) 35806 ------------------------------------------------------------------------------ 35807 Tag Description Shells Functions and Types 35808 ---------------- ------------------------------ ------ --------------------- 35809 Xe user specified 14 39 6s5p3d 35810 35811 35812 Caching 1-el integrals 35813 35814 General Information 35815 ------------------- 35816 SCF calculation type: DFT 35817 Wavefunction type: closed shell. 35818 No. of atoms : 1 35819 No. of electrons : 54 35820 Alpha electrons : 27 35821 Beta electrons : 27 35822 Charge : 0 35823 Spin multiplicity: 1 35824 Use of symmetry is: off; symmetry adaption is: off 35825 Maximum number of iterations: 30 35826 AO basis - number of functions: 39 35827 number of shells: 14 35828 Convergence on energy requested: 1.00D-06 35829 Convergence on density requested: 1.00D-05 35830 Convergence on gradient requested: 5.00D-04 35831 35832 XC Information 35833 -------------- 35834 Slater Exchange Functional 1.000 local 35835 VWN V Correlation Functional 1.000 local 35836 35837 Grid Information 35838 ---------------- 35839 Grid used for XC integration: medium 35840 Radial quadrature: Mura-Knowles 35841 Angular quadrature: Lebedev. 35842 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 35843 --- ---------- --------- --------- --------- 35844 Xe 1.40 123 6.0 590 35845 Grid pruning is: on 35846 Number of quadrature shells: 123 35847 Spatial weights used: Erf1 35848 35849 Convergence Information 35850 ----------------------- 35851 Convergence aids based upon iterative change in 35852 total energy or number of iterations. 35853 Levelshifting, if invoked, occurs when the 35854 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 35855 DIIS, if invoked, will attempt to extrapolate 35856 using up to (NFOCK): 10 stored Fock matrices. 35857 35858 Damping( 0%) Levelshifting(0.5) DIIS 35859 --------------- ------------------- --------------- 35860 dE on: start ASAP start 35861 dE off: 2 iters 30 iters 30 iters 35862 35863 35864 Screening Tolerance Information 35865 ------------------------------- 35866 Density screening/tol_rho: 1.00D-10 35867 AO Gaussian exp screening on grid/accAOfunc: 14 35868 CD Gaussian exp screening on grid/accCDfunc: 20 35869 XC Gaussian exp screening on grid/accXCfunc: 20 35870 Schwarz screening/accCoul: 1.00D-08 35871 35872 ================================== 35873 === Current Density Functional === 35874 ================================== 35875 35876 1.00000000 KT2 (TW Keal, DJ Tozer, J.Chem.Phys. 119, 3015 (2003) doi:10.1063/1.1590634) 35877 35878 Superposition of Atomic Density Guess 35879 ------------------------------------- 35880 35881 Sum of atomic energies: -7231.25406038 35882 35883 Non-variational initial energy 35884 ------------------------------ 35885 35886 Total energy = -7231.254059 35887 1-e energy = -9930.471514 35888 2-e energy = 2699.217456 35889 HOMO = -0.458186 35890 LUMO = 0.296206 35891 35892 Time after variat. SCF: 236.8 35893 Time prior to 1st pass: 236.8 35894 35895 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 35896 Record size in doubles = 12289 No. of grid_pts per rec = 3070 35897 Max. records in memory = 8 Max. recs in file = 253312716 35898 35899 35900 Memory utilization after 1st SCF pass: 35901 Heap Space remaining (MW): 13.00 13002926 35902 Stack Space remaining (MW): 13.11 13106904 35903 35904 convergence iter energy DeltaE RMS-Dens Diis-err time 35905 ---------------- ----- ----------------- --------- --------- --------- ------ 35906 d= 0,ls=0.0,diis 1 -7252.1806511629 -7.25D+03 2.74D-02 2.89D+00 237.1 35907 d= 0,ls=0.0,diis 2 -7252.1856245621 -4.97D-03 1.03D-02 1.35D-02 237.4 35908 d= 0,ls=0.0,diis 3 -7252.1864066321 -7.82D-04 4.33D-03 5.65D-03 237.7 35909 d= 0,ls=0.0,diis 4 -7252.1872635960 -8.57D-04 2.12D-04 1.08D-05 238.1 35910 d= 0,ls=0.0,diis 5 -7252.1872659245 -2.33D-06 2.18D-06 2.06D-09 238.4 35911 d= 0,ls=0.0,diis 6 -7252.1872659248 -3.26D-10 1.13D-07 3.15D-12 238.7 35912 35913 35914 Total DFT energy = -7252.187265924836 35915 One electron energy = -9933.989547212474 35916 Coulomb energy = 2881.715477002871 35917 Exchange-Corr. energy = -199.913195715232 35918 Nuclear repulsion energy = 0.000000000000 35919 35920 Numeric. integr. density = 54.000000034306 35921 35922 Total iterative time = 2.0s 35923 35924 35925 35926 DFT Final Molecular Orbital Analysis 35927 ------------------------------------ 35928 35929 Vector 17 Occ=2.000000D+00 E=-5.182848D+00 35930 MO Center= 9.4D-16, 9.3D-16, 1.3D-16, r^2= 1.9D-01 35931 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35932 ----- ------------ --------------- ----- ------------ --------------- 35933 13 1.113174 1 Xe px 10 0.681496 1 Xe px 35934 14 -0.379940 1 Xe py 11 -0.232603 1 Xe py 35935 15 0.202593 1 Xe pz 7 -0.199164 1 Xe px 35936 35937 Vector 18 Occ=2.000000D+00 E=-5.182848D+00 35938 MO Center= 3.2D-16, -3.8D-16, -1.1D-16, r^2= 1.9D-01 35939 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35940 ----- ------------ --------------- ----- ------------ --------------- 35941 14 1.059937 1 Xe py 11 0.648904 1 Xe py 35942 13 0.424948 1 Xe px 15 -0.347140 1 Xe pz 35943 10 0.260158 1 Xe px 12 -0.212523 1 Xe pz 35944 8 -0.189639 1 Xe py 35945 35946 Vector 19 Occ=2.000000D+00 E=-2.362183D+00 35947 MO Center= -4.8D-16, -9.6D-17, 2.7D-16, r^2= 2.5D-01 35948 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35949 ----- ------------ --------------- ----- ------------ --------------- 35950 31 1.072000 1 Xe dyy 33 -0.633072 1 Xe dzz 35951 28 -0.438928 1 Xe dxx 25 -0.426794 1 Xe dyy 35952 27 0.252044 1 Xe dzz 22 0.174750 1 Xe dxx 35953 35954 Vector 20 Occ=2.000000D+00 E=-2.362183D+00 35955 MO Center= 2.7D-16, 2.1D-16, 3.0D-16, r^2= 2.5D-01 35956 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35957 ----- ------------ --------------- ----- ------------ --------------- 35958 28 0.974042 1 Xe dxx 33 -0.853801 1 Xe dzz 35959 22 -0.387795 1 Xe dxx 27 0.339923 1 Xe dzz 35960 29 -0.264132 1 Xe dxy 30 -0.170875 1 Xe dxz 35961 35962 Vector 21 Occ=2.000000D+00 E=-2.362183D+00 35963 MO Center= 7.8D-18, 1.0D-17, 1.5D-16, r^2= 2.5D-01 35964 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35965 ----- ------------ --------------- ----- ------------ --------------- 35966 30 1.749818 1 Xe dxz 24 -0.696654 1 Xe dxz 35967 29 -0.525271 1 Xe dxy 32 -0.386464 1 Xe dyz 35968 23 0.209126 1 Xe dxy 26 0.153863 1 Xe dyz 35969 35970 Vector 22 Occ=2.000000D+00 E=-2.362183D+00 35971 MO Center= -1.5D-16, -9.0D-17, -4.4D-16, r^2= 2.5D-01 35972 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35973 ----- ------------ --------------- ----- ------------ --------------- 35974 32 1.713946 1 Xe dyz 26 -0.682372 1 Xe dyz 35975 30 0.535341 1 Xe dxz 29 0.521402 1 Xe dxy 35976 24 -0.213135 1 Xe dxz 23 -0.207585 1 Xe dxy 35977 35978 Vector 23 Occ=2.000000D+00 E=-2.362183D+00 35979 MO Center= -2.1D-15, 6.2D-17, 8.4D-16, r^2= 2.5D-01 35980 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35981 ----- ------------ --------------- ----- ------------ --------------- 35982 29 1.693869 1 Xe dxy 23 -0.674379 1 Xe dxy 35983 32 -0.628976 1 Xe dyz 30 0.349343 1 Xe dxz 35984 26 0.250414 1 Xe dyz 33 -0.184624 1 Xe dzz 35985 35986 Vector 24 Occ=2.000000D+00 E=-6.677231D-01 35987 MO Center= 9.4D-16, 4.1D-16, 1.5D-15, r^2= 1.2D+00 35988 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35989 ----- ------------ --------------- ----- ------------ --------------- 35990 5 0.686866 1 Xe s 4 0.663300 1 Xe s 35991 6 -0.427176 1 Xe s 3 -0.280313 1 Xe s 35992 35993 Vector 25 Occ=2.000000D+00 E=-3.068720D-01 35994 MO Center= -2.4D-15, -4.2D-15, 1.6D-14, r^2= 1.7D+00 35995 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35996 ----- ------------ --------------- ----- ------------ --------------- 35997 18 0.893593 1 Xe pz 15 0.525981 1 Xe pz 35998 16 0.293941 1 Xe px 12 0.236002 1 Xe pz 35999 21 0.223448 1 Xe pz 13 0.173018 1 Xe px 36000 36001 Vector 26 Occ=2.000000D+00 E=-3.068720D-01 36002 MO Center= 4.4D-15, 2.0D-16, 2.0D-15, r^2= 1.7D+00 36003 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36004 ----- ------------ --------------- ----- ------------ --------------- 36005 16 0.877981 1 Xe px 13 0.516792 1 Xe px 36006 18 -0.272558 1 Xe pz 10 0.231879 1 Xe px 36007 19 0.219545 1 Xe px 17 0.210967 1 Xe py 36008 15 -0.160431 1 Xe pz 36009 36010 Vector 27 Occ=2.000000D+00 E=-3.068720D-01 36011 MO Center= 3.6D-15, 1.8D-15, -2.6D-15, r^2= 1.7D+00 36012 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36013 ----- ------------ --------------- ----- ------------ --------------- 36014 17 0.916735 1 Xe py 14 0.539603 1 Xe py 36015 11 0.242114 1 Xe py 20 0.229235 1 Xe py 36016 16 -0.179982 1 Xe px 36017 36018 Vector 28 Occ=0.000000D+00 E= 1.444902D-01 36019 MO Center= -9.1D-15, -7.1D-14, 1.8D-14, r^2= 4.2D+00 36020 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36021 ----- ------------ --------------- ----- ------------ --------------- 36022 6 4.885603 1 Xe s 5 1.747790 1 Xe s 36023 34 -1.199729 1 Xe dxx 37 -1.199729 1 Xe dyy 36024 39 -1.199729 1 Xe dzz 4 0.735693 1 Xe s 36025 28 0.654810 1 Xe dxx 31 0.654810 1 Xe dyy 36026 33 0.654810 1 Xe dzz 3 -0.384203 1 Xe s 36027 36028 Vector 29 Occ=0.000000D+00 E= 1.864271D-01 36029 MO Center= -6.6D-16, -1.7D-14, 7.8D-15, r^2= 5.0D+00 36030 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36031 ----- ------------ --------------- ----- ------------ --------------- 36032 21 1.338000 1 Xe pz 18 -1.214455 1 Xe pz 36033 15 -0.485668 1 Xe pz 12 -0.206626 1 Xe pz 36034 36035 Vector 30 Occ=0.000000D+00 E= 1.864271D-01 36036 MO Center= -6.5D-16, 6.7D-14, -2.1D-15, r^2= 5.0D+00 36037 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36038 ----- ------------ --------------- ----- ------------ --------------- 36039 20 1.339294 1 Xe py 17 -1.215630 1 Xe py 36040 14 -0.486138 1 Xe py 11 -0.206826 1 Xe py 36041 36042 Vector 31 Occ=0.000000D+00 E= 1.864271D-01 36043 MO Center= 1.0D-14, 8.0D-16, -6.4D-16, r^2= 5.0D+00 36044 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36045 ----- ------------ --------------- ----- ------------ --------------- 36046 19 1.338111 1 Xe px 16 -1.214556 1 Xe px 36047 13 -0.485708 1 Xe px 10 -0.206643 1 Xe px 36048 36049 Vector 32 Occ=0.000000D+00 E= 2.643971D-01 36050 MO Center= -1.9D-15, -6.2D-15, 9.0D-16, r^2= 1.9D+00 36051 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36052 ----- ------------ --------------- ----- ------------ --------------- 36053 37 -0.931163 1 Xe dyy 34 0.870605 1 Xe dxx 36054 31 -0.311091 1 Xe dyy 28 0.290859 1 Xe dxx 36055 35 -0.212296 1 Xe dxy 36056 36057 Vector 33 Occ=0.000000D+00 E= 2.643971D-01 36058 MO Center= -4.6D-15, 7.1D-15, -4.6D-14, r^2= 1.9D+00 36059 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36060 ----- ------------ --------------- ----- ------------ --------------- 36061 39 1.043952 1 Xe dzz 34 -0.579541 1 Xe dxx 36062 37 -0.464411 1 Xe dyy 33 0.348772 1 Xe dzz 36063 28 -0.193618 1 Xe dxx 31 -0.155154 1 Xe dyy 36064 36065 Vector 34 Occ=0.000000D+00 E= 2.643971D-01 36066 MO Center= 1.3D-15, 8.8D-15, 3.8D-15, r^2= 1.9D+00 36067 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36068 ----- ------------ --------------- ----- ------------ --------------- 36069 35 1.401207 1 Xe dxy 38 1.132386 1 Xe dyz 36070 29 0.468127 1 Xe dxy 32 0.378317 1 Xe dyz 36071 23 -0.165519 1 Xe dxy 36072 36073 Vector 35 Occ=0.000000D+00 E= 2.643971D-01 36074 MO Center= 4.8D-15, 8.2D-15, 9.1D-16, r^2= 1.9D+00 36075 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36076 ----- ------------ --------------- ----- ------------ --------------- 36077 38 1.249122 1 Xe dyz 36 0.945464 1 Xe dxz 36078 35 -0.913244 1 Xe dxy 32 0.417317 1 Xe dyz 36079 30 0.315869 1 Xe dxz 29 -0.305104 1 Xe dxy 36080 36081 Vector 36 Occ=0.000000D+00 E= 2.643971D-01 36082 MO Center= -7.1D-15, 2.8D-15, 2.3D-15, r^2= 1.9D+00 36083 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36084 ----- ------------ --------------- ----- ------------ --------------- 36085 36 1.545428 1 Xe dxz 35 0.676874 1 Xe dxy 36086 38 -0.670891 1 Xe dyz 30 0.516310 1 Xe dxz 36087 29 0.226136 1 Xe dxy 32 -0.224137 1 Xe dyz 36088 24 -0.182555 1 Xe dxz 36089 36090 Vector 37 Occ=0.000000D+00 E= 1.119773D+00 36091 MO Center= 1.8D-15, 1.6D-15, -2.8D-15, r^2= 2.8D+00 36092 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36093 ----- ------------ --------------- ----- ------------ --------------- 36094 6 5.862350 1 Xe s 34 -2.749407 1 Xe dxx 36095 37 -2.749407 1 Xe dyy 39 -2.749407 1 Xe dzz 36096 28 1.475348 1 Xe dxx 31 1.475348 1 Xe dyy 36097 33 1.475348 1 Xe dzz 5 -1.300941 1 Xe s 36098 4 1.199612 1 Xe s 2 -0.153772 1 Xe s 36099 36100 36101 Task times cpu: 2.4s wall: 2.4s 36102 36103 36104 NWChem Input Module 36105 ------------------- 36106 36107 36108 36109 NWChem DFT Module 36110 ----------------- 36111 36112 36113 36114 36115 Summary of "ao basis" -> "ao basis" (cartesian) 36116 ------------------------------------------------------------------------------ 36117 Tag Description Shells Functions and Types 36118 ---------------- ------------------------------ ------ --------------------- 36119 Xe user specified 14 39 6s5p3d 36120 36121 36122 Caching 1-el integrals 36123 36124 General Information 36125 ------------------- 36126 SCF calculation type: DFT 36127 Wavefunction type: closed shell. 36128 No. of atoms : 1 36129 No. of electrons : 54 36130 Alpha electrons : 27 36131 Beta electrons : 27 36132 Charge : 0 36133 Spin multiplicity: 1 36134 Use of symmetry is: off; symmetry adaption is: off 36135 Maximum number of iterations: 30 36136 AO basis - number of functions: 39 36137 number of shells: 14 36138 Convergence on energy requested: 1.00D-06 36139 Convergence on density requested: 1.00D-05 36140 Convergence on gradient requested: 5.00D-04 36141 36142 XC Information 36143 -------------- 36144 Slater Exchange Functional 1.000 local 36145 VWN V Correlation Functional 1.000 local 36146 36147 Grid Information 36148 ---------------- 36149 Grid used for XC integration: medium 36150 Radial quadrature: Mura-Knowles 36151 Angular quadrature: Lebedev. 36152 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 36153 --- ---------- --------- --------- --------- 36154 Xe 1.40 123 6.0 590 36155 Grid pruning is: on 36156 Number of quadrature shells: 123 36157 Spatial weights used: Erf1 36158 36159 Convergence Information 36160 ----------------------- 36161 Convergence aids based upon iterative change in 36162 total energy or number of iterations. 36163 Levelshifting, if invoked, occurs when the 36164 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 36165 DIIS, if invoked, will attempt to extrapolate 36166 using up to (NFOCK): 10 stored Fock matrices. 36167 36168 Damping( 0%) Levelshifting(0.5) DIIS 36169 --------------- ------------------- --------------- 36170 dE on: start ASAP start 36171 dE off: 2 iters 30 iters 30 iters 36172 36173 36174 Screening Tolerance Information 36175 ------------------------------- 36176 Density screening/tol_rho: 1.00D-10 36177 AO Gaussian exp screening on grid/accAOfunc: 14 36178 CD Gaussian exp screening on grid/accCDfunc: 20 36179 XC Gaussian exp screening on grid/accXCfunc: 20 36180 Schwarz screening/accCoul: 1.00D-08 36181 36182 ================================== 36183 === Current Density Functional === 36184 ================================== 36185 36186 0.28000000 Hartree-Fock Exchange 36187 1.00000000 M05 (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) 36188 36189 Superposition of Atomic Density Guess 36190 ------------------------------------- 36191 36192 Sum of atomic energies: -7231.25406038 36193 36194 Non-variational initial energy 36195 ------------------------------ 36196 36197 Total energy = -7231.254059 36198 1-e energy = -9930.471514 36199 2-e energy = 2699.217456 36200 HOMO = -0.458186 36201 LUMO = 0.296206 36202 36203 Time after variat. SCF: 239.1 36204 Time prior to 1st pass: 239.1 36205 36206 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 36207 Record size in doubles = 12289 No. of grid_pts per rec = 3070 36208 Max. records in memory = 8 Max. recs in file = 253312716 36209 36210 36211 Memory utilization after 1st SCF pass: 36212 Heap Space remaining (MW): 13.00 13002926 36213 Stack Space remaining (MW): 13.11 13106904 36214 36215 convergence iter energy DeltaE RMS-Dens Diis-err time 36216 ---------------- ----- ----------------- --------- --------- --------- ------ 36217 d= 0,ls=0.0,diis 1 -7233.8927629492 -7.23D+03 9.57D-03 7.94D-01 239.5 36218 d= 0,ls=0.0,diis 2 -7233.8941891997 -1.43D-03 1.55D-03 4.51D-04 239.9 36219 d= 0,ls=0.0,diis 3 -7233.8942264244 -3.72D-05 5.77D-04 1.13D-04 240.3 36220 d= 0,ls=0.0,diis 4 -7233.8942417330 -1.53D-05 1.89D-05 9.97D-08 240.7 36221 d= 0,ls=0.0,diis 5 -7233.8942417479 -1.49D-08 9.79D-07 5.44D-11 241.1 36222 36223 36224 Total DFT energy = -7233.894241747922 36225 One electron energy = -9931.358529107936 36226 Coulomb energy = 2878.972395629550 36227 Exchange-Corr. energy = -181.508108269535 36228 Nuclear repulsion energy = 0.000000000000 36229 36230 Numeric. integr. density = 54.000000036767 36231 36232 Total iterative time = 2.0s 36233 36234 36235 36236 DFT Final Molecular Orbital Analysis 36237 ------------------------------------ 36238 36239 Vector 17 Occ=2.000000D+00 E=-5.353056D+00 36240 MO Center= 2.8D-16, -6.2D-16, 4.2D-16, r^2= 1.9D-01 36241 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36242 ----- ------------ --------------- ----- ------------ --------------- 36243 15 0.942372 1 Xe pz 14 0.688175 1 Xe py 36244 12 0.577961 1 Xe pz 11 0.422061 1 Xe py 36245 13 0.242084 1 Xe px 9 -0.169325 1 Xe pz 36246 36247 Vector 18 Occ=2.000000D+00 E=-5.353056D+00 36248 MO Center= 7.1D-16, 4.7D-16, 3.6D-16, r^2= 1.9D-01 36249 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36250 ----- ------------ --------------- ----- ------------ --------------- 36251 14 0.951759 1 Xe py 15 -0.713579 1 Xe pz 36252 11 0.583719 1 Xe py 12 -0.437641 1 Xe pz 36253 8 -0.171012 1 Xe py 36254 36255 Vector 19 Occ=2.000000D+00 E=-2.441793D+00 36256 MO Center= 1.9D-16, -3.1D-16, -1.0D-15, r^2= 2.5D-01 36257 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36258 ----- ------------ --------------- ----- ------------ --------------- 36259 33 1.036178 1 Xe dzz 31 -0.770346 1 Xe dyy 36260 27 -0.413491 1 Xe dzz 25 0.307410 1 Xe dyy 36261 28 -0.265832 1 Xe dxx 36262 36263 Vector 20 Occ=2.000000D+00 E=-2.441793D+00 36264 MO Center= -6.5D-16, 9.9D-16, -5.5D-16, r^2= 2.5D-01 36265 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36266 ----- ------------ --------------- ----- ------------ --------------- 36267 29 1.636992 1 Xe dxy 23 -0.653248 1 Xe dxy 36268 30 -0.646899 1 Xe dxz 28 -0.351237 1 Xe dxx 36269 24 0.258148 1 Xe dxz 31 0.190454 1 Xe dyy 36270 33 0.160782 1 Xe dzz 32 0.154551 1 Xe dyz 36271 36272 Vector 21 Occ=2.000000D+00 E=-2.441793D+00 36273 MO Center= -7.9D-16, -4.3D-17, -1.5D-16, r^2= 2.5D-01 36274 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36275 ----- ------------ --------------- ----- ------------ --------------- 36276 28 0.980646 1 Xe dxx 31 -0.729183 1 Xe dyy 36277 29 0.612022 1 Xe dxy 22 -0.391331 1 Xe dxx 36278 25 0.290983 1 Xe dyy 33 -0.251463 1 Xe dzz 36279 23 -0.244230 1 Xe dxy 36280 36281 Vector 22 Occ=2.000000D+00 E=-2.441793D+00 36282 MO Center= -1.4D-16, -7.7D-18, 7.9D-17, r^2= 2.5D-01 36283 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36284 ----- ------------ --------------- ----- ------------ --------------- 36285 30 1.704471 1 Xe dxz 24 -0.680176 1 Xe dxz 36286 29 0.570280 1 Xe dxy 32 0.488958 1 Xe dyz 36287 23 -0.227573 1 Xe dxy 26 -0.195121 1 Xe dyz 36288 36289 Vector 23 Occ=2.000000D+00 E=-2.441793D+00 36290 MO Center= -7.9D-17, 4.4D-16, -1.4D-16, r^2= 2.5D-01 36291 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36292 ----- ------------ --------------- ----- ------------ --------------- 36293 32 1.796637 1 Xe dyz 26 -0.716955 1 Xe dyz 36294 30 -0.406622 1 Xe dxz 29 -0.311385 1 Xe dxy 36295 24 0.162264 1 Xe dxz 36296 36297 Vector 24 Occ=2.000000D+00 E=-7.375068D-01 36298 MO Center= 7.7D-15, -4.0D-15, 5.3D-15, r^2= 1.2D+00 36299 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36300 ----- ------------ --------------- ----- ------------ --------------- 36301 5 0.693097 1 Xe s 4 0.552698 1 Xe s 36302 6 -0.416684 1 Xe s 3 -0.277880 1 Xe s 36303 36304 Vector 25 Occ=2.000000D+00 E=-3.481441D-01 36305 MO Center= 4.1D-15, 2.3D-15, 6.4D-15, r^2= 1.8D+00 36306 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36307 ----- ------------ --------------- ----- ------------ --------------- 36308 17 0.762487 1 Xe py 18 0.540653 1 Xe pz 36309 14 0.451914 1 Xe py 15 0.320436 1 Xe pz 36310 11 0.203277 1 Xe py 20 0.199000 1 Xe py 36311 36312 Vector 26 Occ=2.000000D+00 E=-3.481441D-01 36313 MO Center= -2.3D-14, -3.6D-15, -6.6D-15, r^2= 1.8D+00 36314 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36315 ----- ------------ --------------- ----- ------------ --------------- 36316 16 0.724652 1 Xe px 18 -0.463461 1 Xe pz 36317 13 0.429490 1 Xe px 17 0.368103 1 Xe py 36318 15 -0.274686 1 Xe pz 14 0.218169 1 Xe py 36319 10 0.193191 1 Xe px 19 0.189126 1 Xe px 36320 36321 Vector 27 Occ=2.000000D+00 E=-3.481441D-01 36322 MO Center= -2.2D-14, 1.5D-14, -2.0D-15, r^2= 1.8D+00 36323 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36324 ----- ------------ --------------- ----- ------------ --------------- 36325 18 0.606890 1 Xe pz 16 0.590399 1 Xe px 36326 17 -0.398159 1 Xe py 15 0.359694 1 Xe pz 36327 13 0.349920 1 Xe px 14 -0.235983 1 Xe py 36328 12 0.161796 1 Xe pz 21 0.158391 1 Xe pz 36329 10 0.157399 1 Xe px 19 0.154087 1 Xe px 36330 36331 Vector 28 Occ=0.000000D+00 E= 1.893318D-01 36332 MO Center= -3.7D-13, 6.9D-14, 8.9D-14, r^2= 4.3D+00 36333 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36334 ----- ------------ --------------- ----- ------------ --------------- 36335 6 5.089864 1 Xe s 5 1.724009 1 Xe s 36336 34 -1.296615 1 Xe dxx 37 -1.296615 1 Xe dyy 36337 39 -1.296615 1 Xe dzz 4 0.740183 1 Xe s 36338 28 0.684245 1 Xe dxx 31 0.684245 1 Xe dyy 36339 33 0.684245 1 Xe dzz 3 -0.386574 1 Xe s 36340 36341 Vector 29 Occ=0.000000D+00 E= 2.234086D-01 36342 MO Center= 3.2D-13, 1.0D-13, 8.5D-15, r^2= 5.0D+00 36343 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36344 ----- ------------ --------------- ----- ------------ --------------- 36345 19 -1.274199 1 Xe px 16 1.163424 1 Xe px 36346 13 0.467821 1 Xe px 20 -0.407892 1 Xe py 36347 17 0.372431 1 Xe py 10 0.199518 1 Xe px 36348 36349 Vector 30 Occ=0.000000D+00 E= 2.234086D-01 36350 MO Center= -3.6D-15, 8.4D-15, -3.4D-14, r^2= 5.0D+00 36351 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36352 ----- ------------ --------------- ----- ------------ --------------- 36353 21 -1.310831 1 Xe pz 18 1.196871 1 Xe pz 36354 15 0.481270 1 Xe pz 20 0.257324 1 Xe py 36355 17 -0.234953 1 Xe py 12 0.205254 1 Xe pz 36356 36357 Vector 31 Occ=0.000000D+00 E= 2.234086D-01 36358 MO Center= 5.0D-14, -1.9D-13, -4.3D-14, r^2= 5.0D+00 36359 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36360 ----- ------------ --------------- ----- ------------ --------------- 36361 20 -1.247969 1 Xe py 17 1.139475 1 Xe py 36362 14 0.458191 1 Xe py 19 0.401136 1 Xe px 36363 16 -0.366263 1 Xe px 21 -0.267733 1 Xe pz 36364 18 0.244457 1 Xe pz 11 0.195411 1 Xe py 36365 36366 Vector 32 Occ=0.000000D+00 E= 3.179641D-01 36367 MO Center= -4.7D-16, 5.3D-16, -4.2D-15, r^2= 1.9D+00 36368 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36369 ----- ------------ --------------- ----- ------------ --------------- 36370 36 1.669938 1 Xe dxz 38 -0.651570 1 Xe dyz 36371 30 0.563328 1 Xe dxz 35 -0.245525 1 Xe dxy 36372 32 -0.219797 1 Xe dyz 24 -0.199813 1 Xe dxz 36373 36374 Vector 33 Occ=0.000000D+00 E= 3.179641D-01 36375 MO Center= 6.3D-16, 1.3D-14, 8.1D-16, r^2= 1.9D+00 36376 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36377 ----- ------------ --------------- ----- ------------ --------------- 36378 35 1.465364 1 Xe dxy 39 -0.578943 1 Xe dzz 36379 29 0.494318 1 Xe dxy 37 0.469928 1 Xe dyy 36380 33 -0.195297 1 Xe dzz 23 -0.175335 1 Xe dxy 36381 31 0.158523 1 Xe dyy 36382 36383 Vector 34 Occ=0.000000D+00 E= 3.179641D-01 36384 MO Center= -8.3D-15, -6.0D-15, -1.3D-15, r^2= 1.9D+00 36385 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36386 ----- ------------ --------------- ----- ------------ --------------- 36387 35 0.962024 1 Xe dxy 37 -0.858973 1 Xe dyy 36388 39 0.580415 1 Xe dzz 29 0.324524 1 Xe dxy 36389 31 -0.289761 1 Xe dyy 34 0.278558 1 Xe dxx 36390 38 -0.214812 1 Xe dyz 33 0.195794 1 Xe dzz 36391 36 0.168195 1 Xe dxz 36392 36393 Vector 35 Occ=0.000000D+00 E= 3.179641D-01 36394 MO Center= 3.8D-14, -4.3D-15, -8.9D-16, r^2= 1.9D+00 36395 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36396 ----- ------------ --------------- ----- ------------ --------------- 36397 34 0.962281 1 Xe dxx 39 -0.588784 1 Xe dzz 36398 38 0.564020 1 Xe dyz 35 -0.398232 1 Xe dxy 36399 37 -0.373497 1 Xe dyy 28 0.324611 1 Xe dxx 36400 33 -0.198617 1 Xe dzz 32 0.190263 1 Xe dyz 36401 36402 Vector 36 Occ=0.000000D+00 E= 3.179641D-01 36403 MO Center= 1.2D-14, -2.7D-15, -1.8D-14, r^2= 1.9D+00 36404 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36405 ----- ------------ --------------- ----- ------------ --------------- 36406 38 1.584883 1 Xe dyz 36 0.682966 1 Xe dxz 36407 32 0.534636 1 Xe dyz 34 -0.289485 1 Xe dxx 36408 39 0.269193 1 Xe dzz 30 0.230388 1 Xe dxz 36409 26 -0.189636 1 Xe dyz 36410 36411 Vector 37 Occ=0.000000D+00 E= 1.213412D+00 36412 MO Center= 1.9D-15, 4.6D-18, 4.0D-16, r^2= 2.7D+00 36413 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36414 ----- ------------ --------------- ----- ------------ --------------- 36415 6 5.722294 1 Xe s 34 -2.729865 1 Xe dxx 36416 37 -2.729865 1 Xe dyy 39 -2.729865 1 Xe dzz 36417 28 1.547987 1 Xe dxx 31 1.547987 1 Xe dyy 36418 33 1.547987 1 Xe dzz 5 -1.451169 1 Xe s 36419 4 1.339232 1 Xe s 2 -0.151586 1 Xe s 36420 36421 36422 Task times cpu: 2.4s wall: 2.4s 36423 36424 36425 NWChem Input Module 36426 ------------------- 36427 36428 36429 36430 NWChem DFT Module 36431 ----------------- 36432 36433 36434 36435 36436 Summary of "ao basis" -> "ao basis" (cartesian) 36437 ------------------------------------------------------------------------------ 36438 Tag Description Shells Functions and Types 36439 ---------------- ------------------------------ ------ --------------------- 36440 Xe user specified 14 39 6s5p3d 36441 36442 36443 Caching 1-el integrals 36444 36445 General Information 36446 ------------------- 36447 SCF calculation type: DFT 36448 Wavefunction type: closed shell. 36449 No. of atoms : 1 36450 No. of electrons : 54 36451 Alpha electrons : 27 36452 Beta electrons : 27 36453 Charge : 0 36454 Spin multiplicity: 1 36455 Use of symmetry is: off; symmetry adaption is: off 36456 Maximum number of iterations: 30 36457 AO basis - number of functions: 39 36458 number of shells: 14 36459 Convergence on energy requested: 1.00D-06 36460 Convergence on density requested: 1.00D-05 36461 Convergence on gradient requested: 5.00D-04 36462 36463 XC Information 36464 -------------- 36465 Slater Exchange Functional 1.000 local 36466 VWN V Correlation Functional 1.000 local 36467 36468 Grid Information 36469 ---------------- 36470 Grid used for XC integration: medium 36471 Radial quadrature: Mura-Knowles 36472 Angular quadrature: Lebedev. 36473 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 36474 --- ---------- --------- --------- --------- 36475 Xe 1.40 123 6.0 590 36476 Grid pruning is: on 36477 Number of quadrature shells: 123 36478 Spatial weights used: Erf1 36479 36480 Convergence Information 36481 ----------------------- 36482 Convergence aids based upon iterative change in 36483 total energy or number of iterations. 36484 Levelshifting, if invoked, occurs when the 36485 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 36486 DIIS, if invoked, will attempt to extrapolate 36487 using up to (NFOCK): 10 stored Fock matrices. 36488 36489 Damping( 0%) Levelshifting(0.5) DIIS 36490 --------------- ------------------- --------------- 36491 dE on: start ASAP start 36492 dE off: 2 iters 30 iters 30 iters 36493 36494 36495 Screening Tolerance Information 36496 ------------------------------- 36497 Density screening/tol_rho: 1.00D-10 36498 AO Gaussian exp screening on grid/accAOfunc: 14 36499 CD Gaussian exp screening on grid/accCDfunc: 20 36500 XC Gaussian exp screening on grid/accXCfunc: 20 36501 Schwarz screening/accCoul: 1.00D-08 36502 36503 ================================== 36504 === Current Density Functional === 36505 ================================== 36506 36507 0.56000000 Hartree-Fock Exchange 36508 1.00000000 M05-2X (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) 36509 36510 Superposition of Atomic Density Guess 36511 ------------------------------------- 36512 36513 Sum of atomic energies: -7231.25406038 36514 36515 Non-variational initial energy 36516 ------------------------------ 36517 36518 Total energy = -7231.254059 36519 1-e energy = -9930.471514 36520 2-e energy = 2699.217456 36521 HOMO = -0.458186 36522 LUMO = 0.296206 36523 36524 Time after variat. SCF: 241.5 36525 Time prior to 1st pass: 241.5 36526 36527 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 36528 Record size in doubles = 12289 No. of grid_pts per rec = 3070 36529 Max. records in memory = 8 Max. recs in file = 253312716 36530 36531 36532 Memory utilization after 1st SCF pass: 36533 Heap Space remaining (MW): 13.00 13002926 36534 Stack Space remaining (MW): 13.11 13106904 36535 36536 convergence iter energy DeltaE RMS-Dens Diis-err time 36537 ---------------- ----- ----------------- --------- --------- --------- ------ 36538 d= 0,ls=0.0,diis 1 -7234.1497921016 -7.23D+03 1.55D-02 1.06D+01 241.9 36539 d= 0,ls=0.0,diis 2 -7234.1595677999 -9.78D-03 1.51D-03 9.15D-04 242.3 36540 d= 0,ls=0.0,diis 3 -7234.1596363711 -6.86D-05 5.16D-04 9.98D-05 242.7 36541 d= 0,ls=0.0,diis 4 -7234.1596463919 -1.00D-05 3.02D-05 5.20D-07 243.1 36542 d= 0,ls=0.0,diis 5 -7234.1596464406 -4.87D-08 1.81D-06 2.93D-10 243.5 36543 36544 36545 Total DFT energy = -7234.159646440628 36546 One electron energy = -9931.515294988130 36547 Coulomb energy = 2879.091689691649 36548 Exchange-Corr. energy = -181.736041144146 36549 Nuclear repulsion energy = 0.000000000000 36550 36551 Numeric. integr. density = 54.000000032319 36552 36553 Total iterative time = 2.0s 36554 36555 36556 36557 DFT Final Molecular Orbital Analysis 36558 ------------------------------------ 36559 36560 Vector 17 Occ=2.000000D+00 E=-5.521428D+00 36561 MO Center= -4.5D-17, -9.5D-16, -6.9D-16, r^2= 1.9D-01 36562 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36563 ----- ------------ --------------- ----- ------------ --------------- 36564 15 1.131956 1 Xe pz 12 0.696293 1 Xe pz 36565 13 -0.330987 1 Xe px 9 -0.204307 1 Xe pz 36566 10 -0.203598 1 Xe px 36567 36568 Vector 18 Occ=2.000000D+00 E=-5.521428D+00 36569 MO Center= -8.8D-16, -6.5D-16, -2.0D-16, r^2= 1.9D-01 36570 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36571 ----- ------------ --------------- ----- ------------ --------------- 36572 13 1.113641 1 Xe px 10 0.685027 1 Xe px 36573 14 -0.299814 1 Xe py 15 0.286819 1 Xe pz 36574 7 -0.201002 1 Xe px 11 -0.184423 1 Xe py 36575 12 0.176429 1 Xe pz 36576 36577 Vector 19 Occ=2.000000D+00 E=-2.559325D+00 36578 MO Center= 4.9D-16, -1.9D-17, 6.0D-16, r^2= 2.5D-01 36579 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36580 ----- ------------ --------------- ----- ------------ --------------- 36581 33 1.012036 1 Xe dzz 28 -0.827586 1 Xe dxx 36582 27 -0.402938 1 Xe dzz 22 0.329500 1 Xe dxx 36583 31 -0.184450 1 Xe dyy 36584 36585 Vector 20 Occ=2.000000D+00 E=-2.559325D+00 36586 MO Center= -9.0D-17, 9.4D-17, -1.6D-17, r^2= 2.5D-01 36587 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36588 ----- ------------ --------------- ----- ------------ --------------- 36589 29 1.855251 1 Xe dxy 23 -0.738661 1 Xe dxy 36590 32 0.161617 1 Xe dyz 36591 36592 Vector 21 Occ=2.000000D+00 E=-2.559325D+00 36593 MO Center= 4.7D-16, 4.3D-16, 1.4D-16, r^2= 2.5D-01 36594 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36595 ----- ------------ --------------- ----- ------------ --------------- 36596 31 1.050139 1 Xe dyy 28 -0.681956 1 Xe dxx 36597 25 -0.418109 1 Xe dyy 33 -0.368184 1 Xe dzz 36598 22 0.271518 1 Xe dxx 32 0.259247 1 Xe dyz 36599 36600 Vector 22 Occ=2.000000D+00 E=-2.559325D+00 36601 MO Center= 8.6D-17, 2.5D-16, -2.1D-16, r^2= 2.5D-01 36602 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36603 ----- ------------ --------------- ----- ------------ --------------- 36604 32 1.820188 1 Xe dyz 26 -0.724701 1 Xe dyz 36605 30 0.282879 1 Xe dxz 29 -0.154587 1 Xe dxy 36606 36607 Vector 23 Occ=2.000000D+00 E=-2.559325D+00 36608 MO Center= 7.7D-17, 1.3D-17, 3.9D-16, r^2= 2.5D-01 36609 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36610 ----- ------------ --------------- ----- ------------ --------------- 36611 30 1.840395 1 Xe dxz 24 -0.732746 1 Xe dxz 36612 32 -0.283169 1 Xe dyz 36613 36614 Vector 24 Occ=2.000000D+00 E=-8.348210D-01 36615 MO Center= -1.1D-14, -1.1D-14, -3.7D-16, r^2= 1.2D+00 36616 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36617 ----- ------------ --------------- ----- ------------ --------------- 36618 5 0.684140 1 Xe s 4 0.586827 1 Xe s 36619 6 -0.453761 1 Xe s 3 -0.286252 1 Xe s 36620 36621 Vector 25 Occ=2.000000D+00 E=-4.098230D-01 36622 MO Center= -1.3D-15, -3.1D-15, -5.2D-16, r^2= 1.7D+00 36623 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36624 ----- ------------ --------------- ----- ------------ --------------- 36625 16 0.761986 1 Xe px 17 -0.551245 1 Xe py 36626 13 0.453024 1 Xe px 14 -0.327732 1 Xe py 36627 10 0.204585 1 Xe px 19 0.183765 1 Xe px 36628 36629 Vector 26 Occ=2.000000D+00 E=-4.098230D-01 36630 MO Center= 5.8D-15, 7.2D-15, 5.4D-15, r^2= 1.7D+00 36631 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36632 ----- ------------ --------------- ----- ------------ --------------- 36633 17 0.673598 1 Xe py 16 0.552002 1 Xe px 36634 14 0.400475 1 Xe py 18 0.378213 1 Xe pz 36635 13 0.328182 1 Xe px 15 0.224859 1 Xe pz 36636 11 0.180854 1 Xe py 20 0.162449 1 Xe py 36637 36638 Vector 27 Occ=2.000000D+00 E=-4.098230D-01 36639 MO Center= -2.5D-15, -8.0D-16, -4.5D-15, r^2= 1.7D+00 36640 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36641 ----- ------------ --------------- ----- ------------ --------------- 36642 18 0.861074 1 Xe pz 15 0.511935 1 Xe pz 36643 17 -0.379314 1 Xe py 12 0.231189 1 Xe pz 36644 14 -0.225514 1 Xe py 21 0.207662 1 Xe pz 36645 36646 Vector 28 Occ=0.000000D+00 E= 2.196234D-01 36647 MO Center= -6.0D-14, 2.6D-13, 1.8D-13, r^2= 4.2D+00 36648 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36649 ----- ------------ --------------- ----- ------------ --------------- 36650 6 5.020096 1 Xe s 5 1.731544 1 Xe s 36651 34 -1.265228 1 Xe dxx 37 -1.265228 1 Xe dyy 36652 39 -1.265228 1 Xe dzz 4 0.758264 1 Xe s 36653 28 0.681193 1 Xe dxx 31 0.681193 1 Xe dyy 36654 33 0.681193 1 Xe dzz 3 -0.392888 1 Xe s 36655 36656 Vector 29 Occ=0.000000D+00 E= 2.616214D-01 36657 MO Center= 1.2D-13, -5.5D-15, -3.4D-14, r^2= 5.0D+00 36658 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36659 ----- ------------ --------------- ----- ------------ --------------- 36660 19 1.284638 1 Xe px 16 -1.160363 1 Xe px 36661 13 -0.467381 1 Xe px 21 -0.373720 1 Xe pz 36662 18 0.337566 1 Xe pz 10 -0.200024 1 Xe px 36663 36664 Vector 30 Occ=0.000000D+00 E= 2.616214D-01 36665 MO Center= 1.3D-14, -1.6D-13, 5.6D-14, r^2= 5.0D+00 36666 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36667 ----- ------------ --------------- ----- ------------ --------------- 36668 20 1.295296 1 Xe py 17 -1.169990 1 Xe py 36669 14 -0.471259 1 Xe py 21 -0.345292 1 Xe pz 36670 18 0.311889 1 Xe pz 11 -0.201684 1 Xe py 36671 36672 Vector 31 Occ=0.000000D+00 E= 2.616214D-01 36673 MO Center= -6.2D-14, -4.6D-14, -2.2D-13, r^2= 5.0D+00 36674 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36675 ----- ------------ --------------- ----- ------------ --------------- 36676 21 1.240297 1 Xe pz 18 -1.120311 1 Xe pz 36677 15 -0.451249 1 Xe pz 19 0.383045 1 Xe px 36678 16 -0.345990 1 Xe px 20 0.334917 1 Xe py 36679 17 -0.302517 1 Xe py 12 -0.193120 1 Xe pz 36680 36681 Vector 32 Occ=0.000000D+00 E= 3.567853D-01 36682 MO Center= -8.1D-15, -2.7D-14, 1.3D-14, r^2= 1.9D+00 36683 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36684 ----- ------------ --------------- ----- ------------ --------------- 36685 39 0.994142 1 Xe dzz 37 -0.703728 1 Xe dyy 36686 35 -0.353743 1 Xe dxy 33 0.338280 1 Xe dzz 36687 34 -0.290414 1 Xe dxx 31 -0.239460 1 Xe dyy 36688 36 0.186548 1 Xe dxz 36689 36690 Vector 33 Occ=0.000000D+00 E= 3.567853D-01 36691 MO Center= 6.8D-15, -1.1D-14, 1.1D-16, r^2= 1.9D+00 36692 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36693 ----- ------------ --------------- ----- ------------ --------------- 36694 34 0.998723 1 Xe dxx 37 -0.712010 1 Xe dyy 36695 28 0.339838 1 Xe dxx 35 -0.326265 1 Xe dxy 36696 39 -0.286713 1 Xe dzz 31 -0.242278 1 Xe dyy 36697 36698 Vector 34 Occ=0.000000D+00 E= 3.567853D-01 36699 MO Center= -6.8D-16, -9.9D-16, -7.2D-16, r^2= 1.9D+00 36700 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36701 ----- ------------ --------------- ----- ------------ --------------- 36702 35 1.273764 1 Xe dxy 38 1.154076 1 Xe dyz 36703 36 0.553963 1 Xe dxz 29 0.433428 1 Xe dxy 36704 32 0.392701 1 Xe dyz 30 0.188499 1 Xe dxz 36705 23 -0.153629 1 Xe dxy 36706 36707 Vector 35 Occ=0.000000D+00 E= 3.567853D-01 36708 MO Center= -1.9D-15, 8.5D-16, 1.1D-15, r^2= 1.9D+00 36709 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36710 ----- ------------ --------------- ----- ------------ --------------- 36711 38 1.293052 1 Xe dyz 36 -1.070840 1 Xe dxz 36712 35 -0.685742 1 Xe dxy 32 0.439991 1 Xe dyz 36713 30 -0.364378 1 Xe dxz 29 -0.233340 1 Xe dxy 36714 26 -0.155956 1 Xe dyz 36715 36716 Vector 36 Occ=0.000000D+00 E= 3.567853D-01 36717 MO Center= 3.3D-15, 2.3D-15, -1.8D-15, r^2= 1.9D+00 36718 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36719 ----- ------------ --------------- ----- ------------ --------------- 36720 36 1.339609 1 Xe dxz 35 -0.989978 1 Xe dxy 36721 38 0.537202 1 Xe dyz 30 0.455833 1 Xe dxz 36722 29 -0.336863 1 Xe dxy 37 0.282500 1 Xe dyy 36723 32 0.182795 1 Xe dyz 24 -0.161571 1 Xe dxz 36724 39 -0.162123 1 Xe dzz 36725 36726 Vector 37 Occ=0.000000D+00 E= 1.241591D+00 36727 MO Center= -6.9D-17, -1.5D-15, -1.1D-15, r^2= 2.8D+00 36728 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36729 ----- ------------ --------------- ----- ------------ --------------- 36730 6 5.789387 1 Xe s 34 -2.748672 1 Xe dxx 36731 37 -2.748672 1 Xe dyy 39 -2.748672 1 Xe dzz 36732 28 1.562430 1 Xe dxx 31 1.562430 1 Xe dyy 36733 33 1.562430 1 Xe dzz 5 -1.427689 1 Xe s 36734 4 1.358179 1 Xe s 2 -0.152555 1 Xe s 36735 36736 36737 Task times cpu: 2.4s wall: 2.4s 36738 36739 36740 NWChem Input Module 36741 ------------------- 36742 36743 36744 36745 NWChem DFT Module 36746 ----------------- 36747 36748 36749 36750 36751 Summary of "ao basis" -> "ao basis" (cartesian) 36752 ------------------------------------------------------------------------------ 36753 Tag Description Shells Functions and Types 36754 ---------------- ------------------------------ ------ --------------------- 36755 Xe user specified 14 39 6s5p3d 36756 36757 36758 Caching 1-el integrals 36759 36760 General Information 36761 ------------------- 36762 SCF calculation type: DFT 36763 Wavefunction type: closed shell. 36764 No. of atoms : 1 36765 No. of electrons : 54 36766 Alpha electrons : 27 36767 Beta electrons : 27 36768 Charge : 0 36769 Spin multiplicity: 1 36770 Use of symmetry is: off; symmetry adaption is: off 36771 Maximum number of iterations: 30 36772 AO basis - number of functions: 39 36773 number of shells: 14 36774 Convergence on energy requested: 1.00D-06 36775 Convergence on density requested: 1.00D-05 36776 Convergence on gradient requested: 5.00D-04 36777 36778 XC Information 36779 -------------- 36780 Slater Exchange Functional 1.000 local 36781 VWN V Correlation Functional 1.000 local 36782 36783 Grid Information 36784 ---------------- 36785 Grid used for XC integration: medium 36786 Radial quadrature: Mura-Knowles 36787 Angular quadrature: Lebedev. 36788 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 36789 --- ---------- --------- --------- --------- 36790 Xe 1.40 123 6.0 590 36791 Grid pruning is: on 36792 Number of quadrature shells: 123 36793 Spatial weights used: Erf1 36794 36795 Convergence Information 36796 ----------------------- 36797 Convergence aids based upon iterative change in 36798 total energy or number of iterations. 36799 Levelshifting, if invoked, occurs when the 36800 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 36801 DIIS, if invoked, will attempt to extrapolate 36802 using up to (NFOCK): 10 stored Fock matrices. 36803 36804 Damping( 0%) Levelshifting(0.5) DIIS 36805 --------------- ------------------- --------------- 36806 dE on: start ASAP start 36807 dE off: 2 iters 30 iters 30 iters 36808 36809 36810 Screening Tolerance Information 36811 ------------------------------- 36812 Density screening/tol_rho: 1.00D-10 36813 AO Gaussian exp screening on grid/accAOfunc: 14 36814 CD Gaussian exp screening on grid/accCDfunc: 20 36815 XC Gaussian exp screening on grid/accXCfunc: 20 36816 Schwarz screening/accCoul: 1.00D-08 36817 36818 ================================== 36819 === Current Density Functional === 36820 ================================== 36821 36822 0.27000000 Hartree-Fock Exchange 36823 1.00000000 M06 (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 36824 36825 Superposition of Atomic Density Guess 36826 ------------------------------------- 36827 36828 Sum of atomic energies: -7231.25406038 36829 36830 Non-variational initial energy 36831 ------------------------------ 36832 36833 Total energy = -7231.254059 36834 1-e energy = -9930.471514 36835 2-e energy = 2699.217456 36836 HOMO = -0.458186 36837 LUMO = 0.296206 36838 36839 Time after variat. SCF: 243.9 36840 Time prior to 1st pass: 243.9 36841 36842 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 36843 Record size in doubles = 12289 No. of grid_pts per rec = 3070 36844 Max. records in memory = 8 Max. recs in file = 253312716 36845 36846 36847 Memory utilization after 1st SCF pass: 36848 Heap Space remaining (MW): 13.00 13002926 36849 Stack Space remaining (MW): 13.11 13106904 36850 36851 convergence iter energy DeltaE RMS-Dens Diis-err time 36852 ---------------- ----- ----------------- --------- --------- --------- ------ 36853 d= 0,ls=0.0,diis 1 -7233.7353447876 -7.23D+03 8.14D-03 1.01D+00 244.3 36854 d= 0,ls=0.0,diis 2 -7233.7369773294 -1.63D-03 2.63D-03 1.07D-03 244.7 36855 d= 0,ls=0.0,diis 3 -7233.7370912221 -1.14D-04 9.07D-04 3.44D-04 245.1 36856 d= 0,ls=0.0,diis 4 -7233.7371386552 -4.74D-05 1.23D-05 7.55D-08 245.5 36857 d= 0,ls=0.0,diis 5 -7233.7371386657 -1.04D-08 1.27D-06 3.95D-10 246.0 36858 36859 36860 Total DFT energy = -7233.737138665677 36861 One electron energy = -9931.801572966382 36862 Coulomb energy = 2879.426537601626 36863 Exchange-Corr. energy = -181.362103300921 36864 Nuclear repulsion energy = 0.000000000000 36865 36866 Numeric. integr. density = 54.000000035874 36867 36868 Total iterative time = 2.1s 36869 36870 36871 36872 DFT Final Molecular Orbital Analysis 36873 ------------------------------------ 36874 36875 Vector 17 Occ=2.000000D+00 E=-5.361165D+00 36876 MO Center= 4.4D-16, -3.8D-16, 3.1D-16, r^2= 1.9D-01 36877 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36878 ----- ------------ --------------- ----- ------------ --------------- 36879 13 0.850124 1 Xe px 14 0.749494 1 Xe py 36880 10 0.521847 1 Xe px 11 0.460075 1 Xe py 36881 15 -0.367596 1 Xe pz 12 -0.225648 1 Xe pz 36882 7 -0.152924 1 Xe px 36883 36884 Vector 18 Occ=2.000000D+00 E=-5.361165D+00 36885 MO Center= 1.8D-16, -6.4D-16, 2.0D-16, r^2= 1.9D-01 36886 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36887 ----- ------------ --------------- ----- ------------ --------------- 36888 15 1.058862 1 Xe pz 12 0.649980 1 Xe pz 36889 14 0.545755 1 Xe py 11 0.335010 1 Xe py 36890 9 -0.190472 1 Xe pz 36891 36892 Vector 19 Occ=2.000000D+00 E=-2.436799D+00 36893 MO Center= -2.2D-16, 2.8D-16, -1.1D-16, r^2= 2.5D-01 36894 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36895 ----- ------------ --------------- ----- ------------ --------------- 36896 29 1.731484 1 Xe dxy 23 -0.692446 1 Xe dxy 36897 32 0.569711 1 Xe dyz 26 -0.227836 1 Xe dyz 36898 33 -0.224426 1 Xe dzz 28 0.161411 1 Xe dxx 36899 36900 Vector 20 Occ=2.000000D+00 E=-2.436799D+00 36901 MO Center= 1.1D-16, -1.6D-16, -8.9D-16, r^2= 2.5D-01 36902 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36903 ----- ------------ --------------- ----- ------------ --------------- 36904 33 1.048702 1 Xe dzz 31 -0.579362 1 Xe dyy 36905 28 -0.469340 1 Xe dxx 27 -0.419392 1 Xe dzz 36906 29 0.303791 1 Xe dxy 32 0.294707 1 Xe dyz 36907 25 0.231695 1 Xe dyy 22 0.187696 1 Xe dxx 36908 36909 Vector 21 Occ=2.000000D+00 E=-2.436799D+00 36910 MO Center= -9.6D-17, 2.8D-16, -1.3D-17, r^2= 2.5D-01 36911 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36912 ----- ------------ --------------- ----- ------------ --------------- 36913 32 1.369133 1 Xe dyz 31 0.619072 1 Xe dyy 36914 28 -0.571234 1 Xe dxx 26 -0.547537 1 Xe dyz 36915 29 -0.391587 1 Xe dxy 25 -0.247576 1 Xe dyy 36916 22 0.228445 1 Xe dxx 30 -0.198126 1 Xe dxz 36917 23 0.156602 1 Xe dxy 36918 36919 Vector 22 Occ=2.000000D+00 E=-2.436799D+00 36920 MO Center= -3.8D-16, 5.7D-16, -1.2D-16, r^2= 2.5D-01 36921 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36922 ----- ------------ --------------- ----- ------------ --------------- 36923 32 1.029777 1 Xe dyz 28 0.758623 1 Xe dxx 36924 31 -0.657010 1 Xe dyy 30 -0.452840 1 Xe dxz 36925 29 -0.436254 1 Xe dxy 26 -0.411823 1 Xe dyz 36926 22 -0.303385 1 Xe dxx 25 0.262748 1 Xe dyy 36927 24 0.181097 1 Xe dxz 23 0.174465 1 Xe dxy 36928 36929 Vector 23 Occ=2.000000D+00 E=-2.436799D+00 36930 MO Center= 6.3D-16, 3.5D-16, -1.2D-15, r^2= 2.5D-01 36931 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36932 ----- ------------ --------------- ----- ------------ --------------- 36933 30 1.799676 1 Xe dxz 24 -0.719717 1 Xe dxz 36934 32 0.380031 1 Xe dyz 29 -0.238390 1 Xe dxy 36935 26 -0.151980 1 Xe dyz 36936 36937 Vector 24 Occ=2.000000D+00 E=-7.323743D-01 36938 MO Center= -6.6D-16, -6.0D-15, 7.5D-16, r^2= 1.2D+00 36939 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36940 ----- ------------ --------------- ----- ------------ --------------- 36941 5 0.707034 1 Xe s 4 0.554608 1 Xe s 36942 6 -0.443858 1 Xe s 3 -0.279099 1 Xe s 36943 36944 Vector 25 Occ=2.000000D+00 E=-3.434317D-01 36945 MO Center= 1.7D-15, 3.4D-15, 1.6D-15, r^2= 1.8D+00 36946 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36947 ----- ------------ --------------- ----- ------------ --------------- 36948 17 0.796290 1 Xe py 14 0.471671 1 Xe py 36949 18 0.417123 1 Xe pz 16 -0.269131 1 Xe px 36950 15 0.247077 1 Xe pz 11 0.212279 1 Xe py 36951 20 0.204698 1 Xe py 13 -0.159416 1 Xe px 36952 36953 Vector 26 Occ=2.000000D+00 E=-3.434317D-01 36954 MO Center= 1.7D-15, 4.5D-15, 2.7D-15, r^2= 1.8D+00 36955 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36956 ----- ------------ --------------- ----- ------------ --------------- 36957 18 0.713179 1 Xe pz 16 0.583783 1 Xe px 36958 15 0.422442 1 Xe pz 13 0.345796 1 Xe px 36959 12 0.190123 1 Xe pz 21 0.183333 1 Xe pz 36960 17 -0.176279 1 Xe py 10 0.155628 1 Xe px 36961 19 0.150070 1 Xe px 36962 36963 Vector 27 Occ=2.000000D+00 E=-3.434317D-01 36964 MO Center= -1.8D-15, -6.7D-16, 1.6D-15, r^2= 1.8D+00 36965 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36966 ----- ------------ --------------- ----- ------------ --------------- 36967 16 0.683569 1 Xe px 17 0.464057 1 Xe py 36968 18 -0.444843 1 Xe pz 13 0.404903 1 Xe px 36969 14 0.274878 1 Xe py 15 -0.263497 1 Xe pz 36970 10 0.182229 1 Xe px 19 0.175721 1 Xe px 36971 36972 Vector 28 Occ=0.000000D+00 E= 1.768028D-01 36973 MO Center= -6.3D-13, 4.3D-13, 6.6D-13, r^2= 4.2D+00 36974 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36975 ----- ------------ --------------- ----- ------------ --------------- 36976 6 4.972998 1 Xe s 5 1.771621 1 Xe s 36977 34 -1.237599 1 Xe dxx 37 -1.237599 1 Xe dyy 36978 39 -1.237599 1 Xe dzz 4 0.652807 1 Xe s 36979 28 0.622940 1 Xe dxx 31 0.622940 1 Xe dyy 36980 33 0.622940 1 Xe dzz 3 -0.384158 1 Xe s 36981 36982 Vector 29 Occ=0.000000D+00 E= 2.189987D-01 36983 MO Center= 2.8D-13, -6.8D-13, -5.7D-13, r^2= 5.0D+00 36984 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36985 ----- ------------ --------------- ----- ------------ --------------- 36986 20 -0.956184 1 Xe py 17 0.871218 1 Xe py 36987 21 -0.842133 1 Xe pz 18 0.767302 1 Xe pz 36988 19 0.409865 1 Xe px 16 -0.373445 1 Xe px 36989 14 0.350333 1 Xe py 15 0.308546 1 Xe pz 36990 13 -0.150169 1 Xe px 36991 36992 Vector 30 Occ=0.000000D+00 E= 2.189987D-01 36993 MO Center= 2.8D-13, 2.6D-13, -1.6D-13, r^2= 5.0D+00 36994 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36995 ----- ------------ --------------- ----- ------------ --------------- 36996 19 -0.919741 1 Xe px 16 0.838014 1 Xe px 36997 20 -0.834240 1 Xe py 17 0.760110 1 Xe py 36998 21 0.499585 1 Xe pz 18 -0.455192 1 Xe pz 36999 13 0.336981 1 Xe px 14 0.305654 1 Xe py 37000 15 -0.183041 1 Xe pz 37001 37002 Vector 31 Occ=0.000000D+00 E= 2.189987D-01 37003 MO Center= 6.6D-14, -2.7D-14, 7.8D-14, r^2= 5.0D+00 37004 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37005 ----- ------------ --------------- ----- ------------ --------------- 37006 21 0.912520 1 Xe pz 19 0.881789 1 Xe px 37007 18 -0.831434 1 Xe pz 16 -0.803434 1 Xe px 37008 20 -0.425701 1 Xe py 17 0.387874 1 Xe py 37009 15 -0.334335 1 Xe pz 13 -0.323076 1 Xe px 37010 14 0.155971 1 Xe py 37011 37012 Vector 32 Occ=0.000000D+00 E= 3.135476D-01 37013 MO Center= 4.7D-15, 1.6D-15, 4.2D-15, r^2= 1.9D+00 37014 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37015 ----- ------------ --------------- ----- ------------ --------------- 37016 39 0.944685 1 Xe dzz 34 -0.722422 1 Xe dxx 37017 35 -0.606995 1 Xe dxy 33 0.319585 1 Xe dzz 37018 28 -0.244394 1 Xe dxx 37 -0.222263 1 Xe dyy 37019 29 -0.205345 1 Xe dxy 37020 37021 Vector 33 Occ=0.000000D+00 E= 3.135476D-01 37022 MO Center= -2.3D-15, -4.4D-15, -2.7D-15, r^2= 1.9D+00 37023 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37024 ----- ------------ --------------- ----- ------------ --------------- 37025 35 1.625172 1 Xe dxy 29 0.549792 1 Xe dxy 37026 34 -0.469055 1 Xe dxx 37 0.245364 1 Xe dyy 37027 39 0.223691 1 Xe dzz 23 -0.195427 1 Xe dxy 37028 28 -0.158680 1 Xe dxx 37029 37030 Vector 34 Occ=0.000000D+00 E= 3.135476D-01 37031 MO Center= -1.2D-15, 1.8D-14, -1.5D-14, r^2= 1.9D+00 37032 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37033 ----- ------------ --------------- ----- ------------ --------------- 37034 37 0.992827 1 Xe dyy 34 -0.599337 1 Xe dxx 37035 35 -0.540972 1 Xe dxy 39 -0.393490 1 Xe dzz 37036 31 0.335871 1 Xe dyy 28 -0.202754 1 Xe dxx 37037 29 -0.183010 1 Xe dxy 37038 37039 Vector 35 Occ=0.000000D+00 E= 3.135476D-01 37040 MO Center= 1.2D-16, 2.1D-15, 1.4D-15, r^2= 1.9D+00 37041 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37042 ----- ------------ --------------- ----- ------------ --------------- 37043 38 1.812804 1 Xe dyz 32 0.613268 1 Xe dyz 37044 26 -0.217990 1 Xe dyz 37045 37046 Vector 36 Occ=0.000000D+00 E= 3.135476D-01 37047 MO Center= -4.0D-15, 4.8D-16, -3.1D-15, r^2= 1.9D+00 37048 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37049 ----- ------------ --------------- ----- ------------ --------------- 37050 36 1.809493 1 Xe dxz 30 0.612148 1 Xe dxz 37051 24 -0.217591 1 Xe dxz 37052 37053 Vector 37 Occ=0.000000D+00 E= 1.194205D+00 37054 MO Center= 3.5D-15, -4.3D-15, -2.8D-15, r^2= 2.8D+00 37055 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37056 ----- ------------ --------------- ----- ------------ --------------- 37057 6 5.812170 1 Xe s 34 -2.754782 1 Xe dxx 37058 37 -2.754782 1 Xe dyy 39 -2.754782 1 Xe dzz 37059 28 1.566454 1 Xe dxx 31 1.566454 1 Xe dyy 37060 33 1.566454 1 Xe dzz 5 -1.418979 1 Xe s 37061 4 1.368690 1 Xe s 2 -0.151210 1 Xe s 37062 37063 37064 Task times cpu: 2.5s wall: 2.5s 37065 37066 37067 NWChem Input Module 37068 ------------------- 37069 37070 37071 37072 NWChem DFT Module 37073 ----------------- 37074 37075 37076 37077 37078 Summary of "ao basis" -> "ao basis" (cartesian) 37079 ------------------------------------------------------------------------------ 37080 Tag Description Shells Functions and Types 37081 ---------------- ------------------------------ ------ --------------------- 37082 Xe user specified 14 39 6s5p3d 37083 37084 37085 Caching 1-el integrals 37086 37087 General Information 37088 ------------------- 37089 SCF calculation type: DFT 37090 Wavefunction type: closed shell. 37091 No. of atoms : 1 37092 No. of electrons : 54 37093 Alpha electrons : 27 37094 Beta electrons : 27 37095 Charge : 0 37096 Spin multiplicity: 1 37097 Use of symmetry is: off; symmetry adaption is: off 37098 Maximum number of iterations: 30 37099 AO basis - number of functions: 39 37100 number of shells: 14 37101 Convergence on energy requested: 1.00D-06 37102 Convergence on density requested: 1.00D-05 37103 Convergence on gradient requested: 5.00D-04 37104 37105 XC Information 37106 -------------- 37107 Slater Exchange Functional 1.000 local 37108 VWN V Correlation Functional 1.000 local 37109 37110 Grid Information 37111 ---------------- 37112 Grid used for XC integration: medium 37113 Radial quadrature: Mura-Knowles 37114 Angular quadrature: Lebedev. 37115 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 37116 --- ---------- --------- --------- --------- 37117 Xe 1.40 123 6.0 590 37118 Grid pruning is: on 37119 Number of quadrature shells: 123 37120 Spatial weights used: Erf1 37121 37122 Convergence Information 37123 ----------------------- 37124 Convergence aids based upon iterative change in 37125 total energy or number of iterations. 37126 Levelshifting, if invoked, occurs when the 37127 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 37128 DIIS, if invoked, will attempt to extrapolate 37129 using up to (NFOCK): 10 stored Fock matrices. 37130 37131 Damping( 0%) Levelshifting(0.5) DIIS 37132 --------------- ------------------- --------------- 37133 dE on: start ASAP start 37134 dE off: 2 iters 30 iters 30 iters 37135 37136 37137 Screening Tolerance Information 37138 ------------------------------- 37139 Density screening/tol_rho: 1.00D-10 37140 AO Gaussian exp screening on grid/accAOfunc: 14 37141 CD Gaussian exp screening on grid/accCDfunc: 20 37142 XC Gaussian exp screening on grid/accXCfunc: 20 37143 Schwarz screening/accCoul: 1.00D-08 37144 37145 ================================== 37146 === Current Density Functional === 37147 ================================== 37148 37149 1.00000000 M06-L (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 37150 37151 Superposition of Atomic Density Guess 37152 ------------------------------------- 37153 37154 Sum of atomic energies: -7231.25406038 37155 37156 Non-variational initial energy 37157 ------------------------------ 37158 37159 Total energy = -7231.254059 37160 1-e energy = -9930.471514 37161 2-e energy = 2699.217456 37162 HOMO = -0.458186 37163 LUMO = 0.296206 37164 37165 Time after variat. SCF: 246.4 37166 Time prior to 1st pass: 246.4 37167 37168 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 37169 Record size in doubles = 12289 No. of grid_pts per rec = 3070 37170 Max. records in memory = 8 Max. recs in file = 253312716 37171 37172 37173 Memory utilization after 1st SCF pass: 37174 Heap Space remaining (MW): 13.00 13002926 37175 Stack Space remaining (MW): 13.11 13106904 37176 37177 convergence iter energy DeltaE RMS-Dens Diis-err time 37178 ---------------- ----- ----------------- --------- --------- --------- ------ 37179 d= 0,ls=0.0,diis 1 -7233.7324972210 -7.23D+03 8.03D-03 1.15D+00 246.7 37180 d= 0,ls=0.0,diis 2 -7233.7339876037 -1.49D-03 2.06D-03 5.73D-04 247.1 37181 d= 0,ls=0.0,diis 3 -7233.7340478289 -6.02D-05 7.46D-04 2.61D-04 247.5 37182 d= 0,ls=0.0,diis 4 -7233.7340831179 -3.53D-05 2.67D-05 2.34D-07 247.9 37183 d= 0,ls=0.0,diis 5 -7233.7340831523 -3.44D-08 1.71D-06 2.91D-10 248.2 37184 37185 37186 Total DFT energy = -7233.734083152288 37187 One electron energy = -9931.378200184812 37188 Coulomb energy = 2878.995085275325 37189 Exchange-Corr. energy = -181.350968242801 37190 Nuclear repulsion energy = 0.000000000000 37191 37192 Numeric. integr. density = 54.000000036513 37193 37194 Total iterative time = 1.9s 37195 37196 37197 37198 DFT Final Molecular Orbital Analysis 37199 ------------------------------------ 37200 37201 Vector 17 Occ=2.000000D+00 E=-5.245216D+00 37202 MO Center= 5.4D-17, 2.0D-16, 6.0D-16, r^2= 1.9D-01 37203 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37204 ----- ------------ --------------- ----- ------------ --------------- 37205 15 1.143961 1 Xe pz 12 0.702734 1 Xe pz 37206 13 0.258061 1 Xe px 9 -0.206039 1 Xe pz 37207 14 0.204834 1 Xe py 10 0.158526 1 Xe px 37208 37209 Vector 18 Occ=2.000000D+00 E=-5.245216D+00 37210 MO Center= -1.8D-16, 2.2D-16, 4.9D-17, r^2= 1.9D-01 37211 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37212 ----- ------------ --------------- ----- ------------ --------------- 37213 14 1.116599 1 Xe py 11 0.685926 1 Xe py 37214 13 -0.397823 1 Xe px 10 -0.244383 1 Xe px 37215 8 -0.201111 1 Xe py 37216 37217 Vector 19 Occ=2.000000D+00 E=-2.353432D+00 37218 MO Center= 2.0D-16, -1.7D-16, -2.1D-16, r^2= 2.5D-01 37219 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37220 ----- ------------ --------------- ----- ------------ --------------- 37221 31 1.050524 1 Xe dyy 33 -0.633564 1 Xe dzz 37222 25 -0.421504 1 Xe dyy 28 -0.416960 1 Xe dxx 37223 29 0.259952 1 Xe dxy 27 0.254206 1 Xe dzz 37224 32 -0.180871 1 Xe dyz 22 0.167298 1 Xe dxx 37225 30 -0.166330 1 Xe dxz 37226 37227 Vector 20 Occ=2.000000D+00 E=-2.353432D+00 37228 MO Center= -2.4D-16, -9.2D-18, -8.6D-17, r^2= 2.5D-01 37229 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37230 ----- ------------ --------------- ----- ------------ --------------- 37231 28 0.988763 1 Xe dxx 33 -0.861746 1 Xe dzz 37232 22 -0.396723 1 Xe dxx 27 0.345760 1 Xe dzz 37233 37234 Vector 21 Occ=2.000000D+00 E=-2.353432D+00 37235 MO Center= -2.2D-16, -1.1D-16, -1.9D-16, r^2= 2.5D-01 37236 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37237 ----- ------------ --------------- ----- ------------ --------------- 37238 30 1.698142 1 Xe dxz 29 0.741083 1 Xe dxy 37239 24 -0.681349 1 Xe dxz 23 -0.297346 1 Xe dxy 37240 32 0.202219 1 Xe dyz 37241 37242 Vector 22 Occ=2.000000D+00 E=-2.353432D+00 37243 MO Center= 2.5D-18, 2.2D-16, 1.3D-16, r^2= 2.5D-01 37244 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37245 ----- ------------ --------------- ----- ------------ --------------- 37246 32 1.665293 1 Xe dyz 29 0.680901 1 Xe dxy 37247 26 -0.668169 1 Xe dyz 30 -0.492678 1 Xe dxz 37248 23 -0.273199 1 Xe dxy 24 0.197678 1 Xe dxz 37249 37250 Vector 23 Occ=2.000000D+00 E=-2.353432D+00 37251 MO Center= 1.2D-15, 1.4D-15, -1.2D-15, r^2= 2.5D-01 37252 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37253 ----- ------------ --------------- ----- ------------ --------------- 37254 29 1.550797 1 Xe dxy 32 -0.796783 1 Xe dyz 37255 23 -0.622229 1 Xe dxy 30 -0.568331 1 Xe dxz 37256 26 0.319695 1 Xe dyz 24 0.228033 1 Xe dxz 37257 31 -0.201695 1 Xe dyy 37258 37259 Vector 24 Occ=2.000000D+00 E=-6.741575D-01 37260 MO Center= -4.4D-15, 3.5D-15, -1.1D-15, r^2= 1.2D+00 37261 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37262 ----- ------------ --------------- ----- ------------ --------------- 37263 5 0.684835 1 Xe s 4 0.591733 1 Xe s 37264 6 -0.477748 1 Xe s 3 -0.277093 1 Xe s 37265 37266 Vector 25 Occ=2.000000D+00 E=-3.033390D-01 37267 MO Center= 2.0D-15, 1.8D-15, 2.2D-15, r^2= 1.8D+00 37268 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37269 ----- ------------ --------------- ----- ------------ --------------- 37270 16 0.904032 1 Xe px 13 0.537236 1 Xe px 37271 10 0.242063 1 Xe px 19 0.234951 1 Xe px 37272 17 -0.211166 1 Xe py 37273 37274 Vector 26 Occ=2.000000D+00 E=-3.033390D-01 37275 MO Center= -1.4D-15, 2.0D-15, 7.2D-16, r^2= 1.8D+00 37276 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37277 ----- ------------ --------------- ----- ------------ --------------- 37278 18 0.927520 1 Xe pz 15 0.551194 1 Xe pz 37279 12 0.248352 1 Xe pz 21 0.241056 1 Xe pz 37280 37281 Vector 27 Occ=2.000000D+00 E=-3.033390D-01 37282 MO Center= -7.1D-15, 6.9D-16, 3.4D-16, r^2= 1.8D+00 37283 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37284 ----- ------------ --------------- ----- ------------ --------------- 37285 17 0.909835 1 Xe py 14 0.540684 1 Xe py 37286 11 0.243617 1 Xe py 20 0.236459 1 Xe py 37287 16 0.217885 1 Xe px 37288 37289 Vector 28 Occ=0.000000D+00 E= 1.710807D-01 37290 MO Center= -7.2D-14, 2.5D-14, 5.8D-14, r^2= 4.1D+00 37291 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37292 ----- ------------ --------------- ----- ------------ --------------- 37293 6 4.805427 1 Xe s 5 1.803323 1 Xe s 37294 34 -1.161216 1 Xe dxx 37 -1.161216 1 Xe dyy 37295 39 -1.161216 1 Xe dzz 4 0.647950 1 Xe s 37296 28 0.594143 1 Xe dxx 31 0.594143 1 Xe dyy 37297 33 0.594143 1 Xe dzz 3 -0.387905 1 Xe s 37298 37299 Vector 29 Occ=0.000000D+00 E= 2.317544D-01 37300 MO Center= 8.0D-14, -1.5D-15, -2.4D-14, r^2= 5.0D+00 37301 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37302 ----- ------------ --------------- ----- ------------ --------------- 37303 19 -1.273135 1 Xe px 16 1.161780 1 Xe px 37304 13 0.468165 1 Xe px 21 0.406046 1 Xe pz 37305 18 -0.370531 1 Xe pz 10 0.199967 1 Xe px 37306 37307 Vector 30 Occ=0.000000D+00 E= 2.317544D-01 37308 MO Center= -6.7D-15, 8.2D-15, -1.9D-14, r^2= 5.0D+00 37309 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37310 ----- ------------ --------------- ----- ------------ --------------- 37311 21 -1.230183 1 Xe pz 18 1.122585 1 Xe pz 37312 15 0.452371 1 Xe pz 19 -0.372349 1 Xe px 37313 20 0.372069 1 Xe py 16 0.339781 1 Xe px 37314 17 -0.339526 1 Xe py 12 0.193221 1 Xe pz 37315 37316 Vector 31 Occ=0.000000D+00 E= 2.317544D-01 37317 MO Center= 6.3D-16, -1.3D-14, -3.9D-15, r^2= 5.0D+00 37318 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37319 ----- ------------ --------------- ----- ------------ --------------- 37320 20 -1.283476 1 Xe py 17 1.171217 1 Xe py 37321 14 0.471968 1 Xe py 21 -0.334970 1 Xe pz 37322 18 0.305672 1 Xe pz 11 0.201592 1 Xe py 37323 19 -0.175821 1 Xe px 16 0.160443 1 Xe px 37324 37325 Vector 32 Occ=0.000000D+00 E= 2.948175D-01 37326 MO Center= 1.7D-15, -1.9D-14, 1.0D-15, r^2= 1.9D+00 37327 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37328 ----- ------------ --------------- ----- ------------ --------------- 37329 39 -0.943632 1 Xe dzz 37 0.868413 1 Xe dyy 37330 33 -0.321309 1 Xe dzz 31 0.295697 1 Xe dyy 37331 37332 Vector 33 Occ=0.000000D+00 E= 2.948175D-01 37333 MO Center= 3.7D-16, -1.1D-15, -6.5D-17, r^2= 1.9D+00 37334 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37335 ----- ------------ --------------- ----- ------------ --------------- 37336 35 1.796472 1 Xe dxy 29 0.611703 1 Xe dxy 37337 23 -0.218074 1 Xe dxy 37338 37339 Vector 34 Occ=0.000000D+00 E= 2.948175D-01 37340 MO Center= 1.1D-15, 1.9D-15, 7.5D-18, r^2= 1.9D+00 37341 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37342 ----- ------------ --------------- ----- ------------ --------------- 37343 34 1.026847 1 Xe dxx 37 -0.575735 1 Xe dyy 37344 39 -0.451112 1 Xe dzz 28 0.349644 1 Xe dxx 37345 35 0.234463 1 Xe dxy 38 -0.210650 1 Xe dyz 37346 31 -0.196039 1 Xe dyy 36 0.161880 1 Xe dxz 37347 33 -0.153605 1 Xe dzz 37348 37349 Vector 35 Occ=0.000000D+00 E= 2.948175D-01 37350 MO Center= 4.2D-15, -6.7D-15, -9.5D-15, r^2= 1.9D+00 37351 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37352 ----- ------------ --------------- ----- ------------ --------------- 37353 38 1.590768 1 Xe dyz 36 -0.834471 1 Xe dxz 37354 32 0.541660 1 Xe dyz 30 -0.284139 1 Xe dxz 37355 26 -0.193103 1 Xe dyz 37356 37357 Vector 36 Occ=0.000000D+00 E= 2.948175D-01 37358 MO Center= -5.5D-16, -3.6D-16, -1.2D-15, r^2= 1.9D+00 37359 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37360 ----- ------------ --------------- ----- ------------ --------------- 37361 36 1.606581 1 Xe dxz 38 0.846615 1 Xe dyz 37362 30 0.547045 1 Xe dxz 32 0.288275 1 Xe dyz 37363 24 -0.195023 1 Xe dxz 37364 37365 Vector 37 Occ=0.000000D+00 E= 1.224389D+00 37366 MO Center= 9.8D-16, -5.7D-16, -8.0D-16, r^2= 2.8D+00 37367 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37368 ----- ------------ --------------- ----- ------------ --------------- 37369 6 5.911543 1 Xe s 34 -2.762079 1 Xe dxx 37370 37 -2.762079 1 Xe dyy 39 -2.762079 1 Xe dzz 37371 28 1.488098 1 Xe dxx 31 1.488098 1 Xe dyy 37372 33 1.488098 1 Xe dzz 5 -1.293997 1 Xe s 37373 4 1.213821 1 Xe s 2 -0.153965 1 Xe s 37374 37375 37376 Task times cpu: 2.3s wall: 2.3s 37377 37378 37379 NWChem Input Module 37380 ------------------- 37381 37382 37383 37384 NWChem DFT Module 37385 ----------------- 37386 37387 37388 37389 37390 Summary of "ao basis" -> "ao basis" (cartesian) 37391 ------------------------------------------------------------------------------ 37392 Tag Description Shells Functions and Types 37393 ---------------- ------------------------------ ------ --------------------- 37394 Xe user specified 14 39 6s5p3d 37395 37396 37397 Caching 1-el integrals 37398 37399 General Information 37400 ------------------- 37401 SCF calculation type: DFT 37402 Wavefunction type: closed shell. 37403 No. of atoms : 1 37404 No. of electrons : 54 37405 Alpha electrons : 27 37406 Beta electrons : 27 37407 Charge : 0 37408 Spin multiplicity: 1 37409 Use of symmetry is: off; symmetry adaption is: off 37410 Maximum number of iterations: 30 37411 AO basis - number of functions: 39 37412 number of shells: 14 37413 Convergence on energy requested: 1.00D-06 37414 Convergence on density requested: 1.00D-05 37415 Convergence on gradient requested: 5.00D-04 37416 37417 XC Information 37418 -------------- 37419 Slater Exchange Functional 1.000 local 37420 VWN V Correlation Functional 1.000 local 37421 37422 Grid Information 37423 ---------------- 37424 Grid used for XC integration: medium 37425 Radial quadrature: Mura-Knowles 37426 Angular quadrature: Lebedev. 37427 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 37428 --- ---------- --------- --------- --------- 37429 Xe 1.40 123 6.0 590 37430 Grid pruning is: on 37431 Number of quadrature shells: 123 37432 Spatial weights used: Erf1 37433 37434 Convergence Information 37435 ----------------------- 37436 Convergence aids based upon iterative change in 37437 total energy or number of iterations. 37438 Levelshifting, if invoked, occurs when the 37439 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 37440 DIIS, if invoked, will attempt to extrapolate 37441 using up to (NFOCK): 10 stored Fock matrices. 37442 37443 Damping( 0%) Levelshifting(0.5) DIIS 37444 --------------- ------------------- --------------- 37445 dE on: start ASAP start 37446 dE off: 2 iters 30 iters 30 iters 37447 37448 37449 Screening Tolerance Information 37450 ------------------------------- 37451 Density screening/tol_rho: 1.00D-10 37452 AO Gaussian exp screening on grid/accAOfunc: 14 37453 CD Gaussian exp screening on grid/accCDfunc: 20 37454 XC Gaussian exp screening on grid/accXCfunc: 20 37455 Schwarz screening/accCoul: 1.00D-08 37456 37457 ================================== 37458 === Current Density Functional === 37459 ================================== 37460 37461 0.54000000 Hartree-Fock Exchange 37462 1.00000000 M06-2X (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 37463 37464 Superposition of Atomic Density Guess 37465 ------------------------------------- 37466 37467 Sum of atomic energies: -7231.25406038 37468 37469 Non-variational initial energy 37470 ------------------------------ 37471 37472 Total energy = -7231.254059 37473 1-e energy = -9930.471514 37474 2-e energy = 2699.217456 37475 HOMO = -0.458186 37476 LUMO = 0.296206 37477 37478 Time after variat. SCF: 248.6 37479 Time prior to 1st pass: 248.6 37480 37481 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 37482 Record size in doubles = 12289 No. of grid_pts per rec = 3070 37483 Max. records in memory = 8 Max. recs in file = 253312716 37484 37485 37486 Memory utilization after 1st SCF pass: 37487 Heap Space remaining (MW): 13.00 13002926 37488 Stack Space remaining (MW): 13.11 13106904 37489 37490 convergence iter energy DeltaE RMS-Dens Diis-err time 37491 ---------------- ----- ----------------- --------- --------- --------- ------ 37492 d= 0,ls=0.0,diis 1 -7234.4478210156 -7.23D+03 1.38D-02 9.43D+00 249.1 37493 d= 0,ls=0.0,diis 2 -7234.4556438074 -7.82D-03 1.90D-03 1.11D-03 249.5 37494 d= 0,ls=0.0,diis 3 -7234.4557429142 -9.91D-05 6.23D-04 1.57D-04 249.9 37495 d= 0,ls=0.0,diis 4 -7234.4557598353 -1.69D-05 2.33D-05 2.01D-07 250.3 37496 d= 0,ls=0.0,diis 5 -7234.4557598595 -2.42D-08 3.29D-06 9.20D-10 250.7 37497 37498 37499 Total DFT energy = -7234.455759859498 37500 One electron energy = -9931.716491602690 37501 Coulomb energy = 2879.304513117756 37502 Exchange-Corr. energy = -182.043781374563 37503 Nuclear repulsion energy = 0.000000000000 37504 37505 Numeric. integr. density = 54.000000033201 37506 37507 Total iterative time = 2.1s 37508 37509 37510 37511 DFT Final Molecular Orbital Analysis 37512 ------------------------------------ 37513 37514 Vector 17 Occ=2.000000D+00 E=-5.529627D+00 37515 MO Center= 5.4D-16, -3.0D-16, -6.4D-16, r^2= 1.9D-01 37516 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37517 ----- ------------ --------------- ----- ------------ --------------- 37518 15 1.016328 1 Xe pz 12 0.624745 1 Xe pz 37519 14 0.559734 1 Xe py 11 0.344073 1 Xe py 37520 13 -0.261075 1 Xe px 9 -0.183183 1 Xe pz 37521 10 -0.160485 1 Xe px 37522 37523 Vector 18 Occ=2.000000D+00 E=-5.529627D+00 37524 MO Center= -4.7D-16, -4.7D-16, 5.5D-16, r^2= 1.9D-01 37525 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37526 ----- ------------ --------------- ----- ------------ --------------- 37527 14 0.926598 1 Xe py 15 -0.617589 1 Xe pz 37528 11 0.569588 1 Xe py 13 -0.417594 1 Xe px 37529 12 -0.379637 1 Xe pz 10 -0.256699 1 Xe px 37530 8 -0.167010 1 Xe py 37531 37532 Vector 19 Occ=2.000000D+00 E=-2.556630D+00 37533 MO Center= 4.5D-17, -5.4D-17, -2.2D-16, r^2= 2.5D-01 37534 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37535 ----- ------------ --------------- ----- ------------ --------------- 37536 31 0.996629 1 Xe dyy 33 -0.813094 1 Xe dzz 37537 25 -0.397135 1 Xe dyy 27 0.324000 1 Xe dzz 37538 29 -0.261993 1 Xe dxy 30 0.208022 1 Xe dxz 37539 28 -0.183535 1 Xe dxx 37540 37541 Vector 20 Occ=2.000000D+00 E=-2.556630D+00 37542 MO Center= -1.4D-16, -4.7D-17, -5.4D-18, r^2= 2.5D-01 37543 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37544 ----- ------------ --------------- ----- ------------ --------------- 37545 29 1.726932 1 Xe dxy 23 -0.688145 1 Xe dxy 37546 30 0.675606 1 Xe dxz 24 -0.269214 1 Xe dxz 37547 37548 Vector 21 Occ=2.000000D+00 E=-2.556630D+00 37549 MO Center= -3.8D-16, 1.9D-16, -2.0D-16, r^2= 2.5D-01 37550 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37551 ----- ------------ --------------- ----- ------------ --------------- 37552 30 1.363685 1 Xe dxz 32 -1.098031 1 Xe dyz 37553 24 -0.543399 1 Xe dxz 26 0.437541 1 Xe dyz 37554 29 -0.413563 1 Xe dxy 33 0.258727 1 Xe dzz 37555 28 -0.242945 1 Xe dxx 23 0.164796 1 Xe dxy 37556 37557 Vector 22 Occ=2.000000D+00 E=-2.556630D+00 37558 MO Center= -4.5D-17, -1.4D-16, -2.7D-16, r^2= 2.5D-01 37559 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37560 ----- ------------ --------------- ----- ------------ --------------- 37561 32 1.454421 1 Xe dyz 30 0.764807 1 Xe dxz 37562 26 -0.579555 1 Xe dyz 28 -0.428068 1 Xe dxx 37563 29 -0.389009 1 Xe dxy 33 0.361885 1 Xe dzz 37564 24 -0.304759 1 Xe dxz 22 0.170576 1 Xe dxx 37565 23 0.155012 1 Xe dxy 37566 37567 Vector 23 Occ=2.000000D+00 E=-2.556630D+00 37568 MO Center= 1.4D-16, 2.9D-16, -2.8D-16, r^2= 2.5D-01 37569 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37570 ----- ------------ --------------- ----- ------------ --------------- 37571 28 0.941787 1 Xe dxx 30 0.737890 1 Xe dxz 37572 33 -0.544365 1 Xe dzz 31 -0.397423 1 Xe dyy 37573 32 0.382536 1 Xe dyz 22 -0.375282 1 Xe dxx 37574 29 -0.339804 1 Xe dxy 24 -0.294033 1 Xe dxz 37575 27 0.216918 1 Xe dzz 25 0.158364 1 Xe dyy 37576 37577 Vector 24 Occ=2.000000D+00 E=-8.210835D-01 37578 MO Center= 3.6D-15, 4.5D-15, 1.1D-14, r^2= 1.2D+00 37579 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37580 ----- ------------ --------------- ----- ------------ --------------- 37581 5 0.691482 1 Xe s 4 0.586397 1 Xe s 37582 6 -0.447270 1 Xe s 3 -0.286009 1 Xe s 37583 37584 Vector 25 Occ=2.000000D+00 E=-3.994628D-01 37585 MO Center= -3.5D-16, 2.9D-16, 2.2D-15, r^2= 1.7D+00 37586 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37587 ----- ------------ --------------- ----- ------------ --------------- 37588 17 0.937810 1 Xe py 14 0.556908 1 Xe py 37589 11 0.251220 1 Xe py 20 0.229909 1 Xe py 37590 37591 Vector 26 Occ=2.000000D+00 E=-3.994628D-01 37592 MO Center= -1.1D-14, -5.4D-16, 1.4D-15, r^2= 1.7D+00 37593 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37594 ----- ------------ --------------- ----- ------------ --------------- 37595 16 0.926941 1 Xe px 13 0.550454 1 Xe px 37596 10 0.248308 1 Xe px 19 0.227245 1 Xe px 37597 37598 Vector 27 Occ=2.000000D+00 E=-3.994628D-01 37599 MO Center= 2.5D-15, 1.5D-15, -8.1D-15, r^2= 1.7D+00 37600 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37601 ----- ------------ --------------- ----- ------------ --------------- 37602 18 0.934329 1 Xe pz 15 0.554841 1 Xe pz 37603 12 0.250287 1 Xe pz 21 0.229056 1 Xe pz 37604 37605 Vector 28 Occ=0.000000D+00 E= 2.097138D-01 37606 MO Center= 2.3D-13, -8.9D-14, 1.7D-13, r^2= 4.2D+00 37607 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37608 ----- ------------ --------------- ----- ------------ --------------- 37609 6 5.023228 1 Xe s 5 1.739495 1 Xe s 37610 34 -1.264667 1 Xe dxx 37 -1.264667 1 Xe dyy 37611 39 -1.264667 1 Xe dzz 4 0.727111 1 Xe s 37612 28 0.666780 1 Xe dxx 31 0.666780 1 Xe dyy 37613 33 0.666780 1 Xe dzz 3 -0.389816 1 Xe s 37614 37615 Vector 29 Occ=0.000000D+00 E= 2.507883D-01 37616 MO Center= 6.9D-15, 5.1D-14, -8.0D-15, r^2= 5.0D+00 37617 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37618 ----- ------------ --------------- ----- ------------ --------------- 37619 20 1.328609 1 Xe py 17 -1.202729 1 Xe py 37620 14 -0.484204 1 Xe py 11 -0.207039 1 Xe py 37621 37622 Vector 30 Occ=0.000000D+00 E= 2.507883D-01 37623 MO Center= 5.5D-15, -1.8D-14, -1.5D-13, r^2= 5.0D+00 37624 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37625 ----- ------------ --------------- ----- ------------ --------------- 37626 21 1.333062 1 Xe pz 18 -1.206760 1 Xe pz 37627 15 -0.485826 1 Xe pz 12 -0.207733 1 Xe pz 37628 37629 Vector 31 Occ=0.000000D+00 E= 2.507883D-01 37630 MO Center= -2.7D-13, 1.7D-14, -1.4D-14, r^2= 5.0D+00 37631 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37632 ----- ------------ --------------- ----- ------------ --------------- 37633 19 1.333365 1 Xe px 16 -1.207034 1 Xe px 37634 13 -0.485937 1 Xe px 10 -0.207780 1 Xe px 37635 37636 Vector 32 Occ=0.000000D+00 E= 3.532354D-01 37637 MO Center= 4.1D-14, 2.5D-14, -4.7D-15, r^2= 1.9D+00 37638 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37639 ----- ------------ --------------- ----- ------------ --------------- 37640 34 0.930551 1 Xe dxx 37 -0.873757 1 Xe dyy 37641 28 0.315750 1 Xe dxx 31 -0.296479 1 Xe dyy 37642 38 0.196923 1 Xe dyz 37643 37644 Vector 33 Occ=0.000000D+00 E= 3.532354D-01 37645 MO Center= -4.8D-15, 3.2D-15, 1.1D-14, r^2= 1.9D+00 37646 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37647 ----- ------------ --------------- ----- ------------ --------------- 37648 39 0.978086 1 Xe dzz 36 0.579250 1 Xe dxz 37649 37 -0.548900 1 Xe dyy 34 -0.429186 1 Xe dxx 37650 33 0.331880 1 Xe dzz 38 -0.263871 1 Xe dyz 37651 30 0.196548 1 Xe dxz 31 -0.186250 1 Xe dyy 37652 37653 Vector 34 Occ=0.000000D+00 E= 3.532354D-01 37654 MO Center= -1.2D-15, 1.1D-15, -4.3D-15, r^2= 1.9D+00 37655 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37656 ----- ------------ --------------- ----- ------------ --------------- 37657 36 1.663935 1 Xe dxz 30 0.564599 1 Xe dxz 37658 39 -0.362722 1 Xe dzz 35 -0.270512 1 Xe dxy 37659 38 -0.260285 1 Xe dyz 24 -0.200191 1 Xe dxz 37660 37 0.186791 1 Xe dyy 34 0.175931 1 Xe dxx 37661 37662 Vector 35 Occ=0.000000D+00 E= 3.532354D-01 37663 MO Center= -1.3D-15, 1.6D-15, 1.1D-16, r^2= 1.9D+00 37664 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37665 ----- ------------ --------------- ----- ------------ --------------- 37666 35 1.793097 1 Xe dxy 29 0.608425 1 Xe dxy 37667 36 0.295451 1 Xe dxz 23 -0.215730 1 Xe dxy 37668 37669 Vector 36 Occ=0.000000D+00 E= 3.532354D-01 37670 MO Center= 1.0D-15, 2.1D-15, -7.7D-16, r^2= 1.9D+00 37671 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37672 ----- ------------ --------------- ----- ------------ --------------- 37673 38 1.768381 1 Xe dyz 32 0.600039 1 Xe dyz 37674 36 0.335932 1 Xe dxz 26 -0.212757 1 Xe dyz 37675 37676 Vector 37 Occ=0.000000D+00 E= 1.226306D+00 37677 MO Center= -1.4D-15, 1.2D-15, -2.9D-16, r^2= 2.8D+00 37678 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37679 ----- ------------ --------------- ----- ------------ --------------- 37680 6 5.789631 1 Xe s 34 -2.752550 1 Xe dxx 37681 37 -2.752550 1 Xe dyy 39 -2.752550 1 Xe dzz 37682 28 1.581643 1 Xe dxx 31 1.581643 1 Xe dyy 37683 33 1.581643 1 Xe dzz 5 -1.444164 1 Xe s 37684 4 1.395808 1 Xe s 2 -0.151659 1 Xe s 37685 37686 37687 Task times cpu: 2.5s wall: 2.5s 37688 37689 37690 NWChem Input Module 37691 ------------------- 37692 37693 37694 37695 NWChem DFT Module 37696 ----------------- 37697 37698 37699 37700 37701 Summary of "ao basis" -> "ao basis" (cartesian) 37702 ------------------------------------------------------------------------------ 37703 Tag Description Shells Functions and Types 37704 ---------------- ------------------------------ ------ --------------------- 37705 Xe user specified 14 39 6s5p3d 37706 37707 37708 Caching 1-el integrals 37709 37710 General Information 37711 ------------------- 37712 SCF calculation type: DFT 37713 Wavefunction type: closed shell. 37714 No. of atoms : 1 37715 No. of electrons : 54 37716 Alpha electrons : 27 37717 Beta electrons : 27 37718 Charge : 0 37719 Spin multiplicity: 1 37720 Use of symmetry is: off; symmetry adaption is: off 37721 Maximum number of iterations: 30 37722 AO basis - number of functions: 39 37723 number of shells: 14 37724 Convergence on energy requested: 1.00D-06 37725 Convergence on density requested: 1.00D-05 37726 Convergence on gradient requested: 5.00D-04 37727 37728 XC Information 37729 -------------- 37730 Slater Exchange Functional 1.000 local 37731 VWN V Correlation Functional 1.000 local 37732 37733 Grid Information 37734 ---------------- 37735 Grid used for XC integration: medium 37736 Radial quadrature: Mura-Knowles 37737 Angular quadrature: Lebedev. 37738 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 37739 --- ---------- --------- --------- --------- 37740 Xe 1.40 123 6.0 590 37741 Grid pruning is: on 37742 Number of quadrature shells: 123 37743 Spatial weights used: Erf1 37744 37745 Convergence Information 37746 ----------------------- 37747 Convergence aids based upon iterative change in 37748 total energy or number of iterations. 37749 Levelshifting, if invoked, occurs when the 37750 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 37751 DIIS, if invoked, will attempt to extrapolate 37752 using up to (NFOCK): 10 stored Fock matrices. 37753 37754 Damping( 0%) Levelshifting(0.5) DIIS 37755 --------------- ------------------- --------------- 37756 dE on: start ASAP start 37757 dE off: 2 iters 30 iters 30 iters 37758 37759 37760 Screening Tolerance Information 37761 ------------------------------- 37762 Density screening/tol_rho: 1.00D-10 37763 AO Gaussian exp screening on grid/accAOfunc: 14 37764 CD Gaussian exp screening on grid/accCDfunc: 20 37765 XC Gaussian exp screening on grid/accXCfunc: 20 37766 Schwarz screening/accCoul: 1.00D-08 37767 37768 ================================== 37769 === Current Density Functional === 37770 ================================== 37771 37772 1.00000000 Hartree-Fock Exchange 37773 1.00000000 M06-HF (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 37774 37775 Superposition of Atomic Density Guess 37776 ------------------------------------- 37777 37778 Sum of atomic energies: -7231.25406038 37779 37780 Non-variational initial energy 37781 ------------------------------ 37782 37783 Total energy = -7231.254059 37784 1-e energy = -9930.471514 37785 2-e energy = 2699.217456 37786 HOMO = -0.458186 37787 LUMO = 0.296206 37788 37789 Time after variat. SCF: 251.1 37790 Time prior to 1st pass: 251.1 37791 37792 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 37793 Record size in doubles = 12289 No. of grid_pts per rec = 3070 37794 Max. records in memory = 8 Max. recs in file = 253312716 37795 37796 37797 Memory utilization after 1st SCF pass: 37798 Heap Space remaining (MW): 13.00 13002926 37799 Stack Space remaining (MW): 13.11 13106904 37800 37801 convergence iter energy DeltaE RMS-Dens Diis-err time 37802 ---------------- ----- ----------------- --------- --------- --------- ------ 37803 d= 0,ls=0.0,diis 1 -7235.1686671043 -7.24D+03 2.30D-02 2.70D+01 251.5 37804 d= 0,ls=0.0,diis 2 -7235.1955034247 -2.68D-02 1.95D-03 3.73D-03 252.0 37805 d= 0,ls=0.0,diis 3 -7235.1956626084 -1.59D-04 7.68D-04 1.22D-04 252.4 37806 d= 0,ls=0.0,diis 4 -7235.1956726602 -1.01D-05 7.31D-05 2.10D-06 252.8 37807 d= 0,ls=0.0,diis 5 -7235.1956728768 -2.17D-07 1.73D-05 2.08D-08 253.2 37808 d= 0,ls=0.0,diis 6 -7235.1956728803 -3.50D-09 7.98D-07 3.93D-11 253.6 37809 37810 37811 Total DFT energy = -7235.195672880337 37812 One electron energy = -9932.496694322759 37813 Coulomb energy = 2880.077657829345 37814 Exchange-Corr. energy = -182.776636386922 37815 Nuclear repulsion energy = 0.000000000000 37816 37817 Numeric. integr. density = 54.000000028372 37818 37819 Total iterative time = 2.5s 37820 37821 37822 37823 DFT Final Molecular Orbital Analysis 37824 ------------------------------------ 37825 37826 Vector 17 Occ=2.000000D+00 E=-5.751137D+00 37827 MO Center= -1.2D-16, -2.0D-15, 2.7D-16, r^2= 1.9D-01 37828 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37829 ----- ------------ --------------- ----- ------------ --------------- 37830 14 1.146846 1 Xe py 11 0.706367 1 Xe py 37831 13 -0.292963 1 Xe px 8 -0.207240 1 Xe py 37832 10 -0.180442 1 Xe px 37833 37834 Vector 18 Occ=2.000000D+00 E=-5.751137D+00 37835 MO Center= 5.9D-16, -9.3D-17, 4.9D-16, r^2= 1.9D-01 37836 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37837 ----- ------------ --------------- ----- ------------ --------------- 37838 15 1.130688 1 Xe pz 12 0.696416 1 Xe pz 37839 13 -0.359584 1 Xe px 10 -0.221476 1 Xe px 37840 9 -0.204320 1 Xe pz 37841 37842 Vector 19 Occ=2.000000D+00 E=-2.722843D+00 37843 MO Center= -2.5D-16, 2.1D-15, -5.4D-16, r^2= 2.5D-01 37844 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37845 ----- ------------ --------------- ----- ------------ --------------- 37846 33 -0.953803 1 Xe dzz 31 0.898625 1 Xe dyy 37847 27 0.378279 1 Xe dzz 25 -0.356396 1 Xe dyy 37848 29 -0.211117 1 Xe dxy 37849 37850 Vector 20 Occ=2.000000D+00 E=-2.722843D+00 37851 MO Center= 1.1D-16, -2.4D-16, -1.3D-16, r^2= 2.5D-01 37852 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37853 ----- ------------ --------------- ----- ------------ --------------- 37854 29 1.667362 1 Xe dxy 23 -0.661278 1 Xe dxy 37855 32 -0.490489 1 Xe dyz 28 0.336164 1 Xe dxx 37856 30 0.312969 1 Xe dxz 33 -0.252555 1 Xe dzz 37857 26 0.194528 1 Xe dyz 37858 37859 Vector 21 Occ=2.000000D+00 E=-2.722843D+00 37860 MO Center= 4.7D-16, 4.3D-16, -4.9D-16, r^2= 2.5D-01 37861 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37862 ----- ------------ --------------- ----- ------------ --------------- 37863 28 0.999111 1 Xe dxx 31 -0.571967 1 Xe dyy 37864 32 0.534283 1 Xe dyz 33 -0.427144 1 Xe dzz 37865 29 -0.405469 1 Xe dxy 22 -0.396249 1 Xe dxx 37866 25 0.226843 1 Xe dyy 26 -0.211897 1 Xe dyz 37867 27 0.169406 1 Xe dzz 23 0.160810 1 Xe dxy 37868 37869 Vector 22 Occ=2.000000D+00 E=-2.722843D+00 37870 MO Center= 1.4D-16, 1.2D-16, 4.2D-17, r^2= 2.5D-01 37871 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37872 ----- ------------ --------------- ----- ------------ --------------- 37873 30 1.583960 1 Xe dxz 32 -0.757896 1 Xe dyz 37874 24 -0.628200 1 Xe dxz 29 -0.591381 1 Xe dxy 37875 26 0.300582 1 Xe dyz 23 0.234542 1 Xe dxy 37876 37877 Vector 23 Occ=2.000000D+00 E=-2.722843D+00 37878 MO Center= -1.5D-16, -6.9D-17, -2.0D-16, r^2= 2.5D-01 37879 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37880 ----- ------------ --------------- ----- ------------ --------------- 37881 32 1.544269 1 Xe dyz 30 0.926614 1 Xe dxz 37882 26 -0.612459 1 Xe dyz 29 0.383905 1 Xe dxy 37883 24 -0.367496 1 Xe dxz 28 -0.177164 1 Xe dxx 37884 23 -0.152257 1 Xe dxy 37885 37886 Vector 24 Occ=2.000000D+00 E=-9.556981D-01 37887 MO Center= -2.1D-15, -1.0D-15, 4.3D-15, r^2= 1.2D+00 37888 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37889 ----- ------------ --------------- ----- ------------ --------------- 37890 5 0.687043 1 Xe s 4 0.646903 1 Xe s 37891 6 -0.432099 1 Xe s 3 -0.300320 1 Xe s 37892 37893 Vector 25 Occ=2.000000D+00 E=-4.853695D-01 37894 MO Center= -2.0D-15, 1.9D-15, -1.7D-15, r^2= 1.7D+00 37895 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37896 ----- ------------ --------------- ----- ------------ --------------- 37897 18 -0.683744 1 Xe pz 17 0.676722 1 Xe py 37898 15 -0.406424 1 Xe pz 14 0.402250 1 Xe py 37899 12 -0.183886 1 Xe pz 11 0.181997 1 Xe py 37900 21 -0.152424 1 Xe pz 20 0.150859 1 Xe py 37901 37902 Vector 26 Occ=2.000000D+00 E=-4.853695D-01 37903 MO Center= 6.0D-17, -2.0D-15, 1.2D-16, r^2= 1.7D+00 37904 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37905 ----- ------------ --------------- ----- ------------ --------------- 37906 17 0.669680 1 Xe py 18 0.669920 1 Xe pz 37907 14 0.398064 1 Xe py 15 0.398207 1 Xe pz 37908 11 0.180103 1 Xe py 12 0.180168 1 Xe pz 37909 16 -0.170324 1 Xe px 37910 37911 Vector 27 Occ=2.000000D+00 E=-4.853695D-01 37912 MO Center= -4.6D-15, 4.3D-15, 1.2D-15, r^2= 1.7D+00 37913 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37914 ----- ------------ --------------- ----- ------------ --------------- 37915 16 0.946809 1 Xe px 13 0.562793 1 Xe px 37916 10 0.254634 1 Xe px 19 0.211068 1 Xe px 37917 37918 Vector 28 Occ=0.000000D+00 E= 2.436059D-01 37919 MO Center= -1.1D-12, 1.2D-13, 2.3D-14, r^2= 4.3D+00 37920 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37921 ----- ------------ --------------- ----- ------------ --------------- 37922 6 5.117881 1 Xe s 5 1.691336 1 Xe s 37923 34 -1.311029 1 Xe dxx 37 -1.311029 1 Xe dyy 37924 39 -1.311029 1 Xe dzz 4 0.805031 1 Xe s 37925 28 0.721228 1 Xe dxx 31 0.721228 1 Xe dyy 37926 33 0.721228 1 Xe dzz 3 -0.393439 1 Xe s 37927 37928 Vector 29 Occ=0.000000D+00 E= 2.697644D-01 37929 MO Center= 6.2D-13, 4.6D-13, 1.1D-13, r^2= 5.1D+00 37930 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37931 ----- ------------ --------------- ----- ------------ --------------- 37932 19 1.085409 1 Xe px 16 -0.970361 1 Xe px 37933 20 0.769231 1 Xe py 17 -0.687696 1 Xe py 37934 13 -0.390686 1 Xe px 14 -0.276880 1 Xe py 37935 21 0.183848 1 Xe pz 10 -0.167508 1 Xe px 37936 18 -0.164361 1 Xe pz 37937 37938 Vector 30 Occ=0.000000D+00 E= 2.697644D-01 37939 MO Center= 5.3D-14, -1.4D-13, 2.3D-13, r^2= 5.1D+00 37940 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37941 ----- ------------ --------------- ----- ------------ --------------- 37942 21 1.126095 1 Xe pz 18 -1.006734 1 Xe pz 37943 20 -0.673394 1 Xe py 17 0.602017 1 Xe py 37944 15 -0.405330 1 Xe pz 19 0.286496 1 Xe px 37945 16 -0.256129 1 Xe px 14 0.242384 1 Xe py 37946 12 -0.173787 1 Xe pz 37947 37948 Vector 31 Occ=0.000000D+00 E= 2.697644D-01 37949 MO Center= 3.6D-13, -4.3D-13, -3.6D-13, r^2= 5.1D+00 37950 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37951 ----- ------------ --------------- ----- ------------ --------------- 37952 20 0.870893 1 Xe py 17 -0.778582 1 Xe py 37953 19 -0.737182 1 Xe px 21 0.708336 1 Xe pz 37954 16 0.659044 1 Xe px 18 -0.633255 1 Xe pz 37955 14 -0.313472 1 Xe py 13 0.265344 1 Xe px 37956 15 -0.254961 1 Xe pz 37957 37958 Vector 32 Occ=0.000000D+00 E= 4.045793D-01 37959 MO Center= 2.7D-16, -3.1D-15, 5.4D-16, r^2= 1.9D+00 37960 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37961 ----- ------------ --------------- ----- ------------ --------------- 37962 38 1.663153 1 Xe dyz 32 0.566441 1 Xe dyz 37963 36 0.428042 1 Xe dxz 35 -0.332817 1 Xe dxy 37964 39 -0.284778 1 Xe dzz 26 -0.200273 1 Xe dyz 37965 37 0.158032 1 Xe dyy 37966 37967 Vector 33 Occ=0.000000D+00 E= 4.045793D-01 37968 MO Center= 1.2D-15, -2.2D-15, 4.3D-15, r^2= 1.9D+00 37969 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37970 ----- ------------ --------------- ----- ------------ --------------- 37971 39 -0.838867 1 Xe dzz 37 0.803380 1 Xe dyy 37972 35 -0.557548 1 Xe dxy 38 -0.511675 1 Xe dyz 37973 33 -0.285703 1 Xe dzz 31 0.273617 1 Xe dyy 37974 29 -0.189891 1 Xe dxy 36 -0.175831 1 Xe dxz 37975 32 -0.174268 1 Xe dyz 37976 37977 Vector 34 Occ=0.000000D+00 E= 4.045793D-01 37978 MO Center= -1.6D-15, -7.8D-17, 2.0D-15, r^2= 1.9D+00 37979 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37980 ----- ------------ --------------- ----- ------------ --------------- 37981 35 1.527240 1 Xe dxy 29 0.520151 1 Xe dxy 37982 36 0.502776 1 Xe dxz 39 -0.455874 1 Xe dzz 37983 34 0.380340 1 Xe dxx 23 -0.183907 1 Xe dxy 37984 30 0.171237 1 Xe dxz 33 -0.155263 1 Xe dzz 37985 37986 Vector 35 Occ=0.000000D+00 E= 4.045793D-01 37987 MO Center= 2.5D-14, -9.7D-15, -1.4D-14, r^2= 1.9D+00 37988 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37989 ----- ------------ --------------- ----- ------------ --------------- 37990 34 0.962493 1 Xe dxx 37 -0.634586 1 Xe dyy 37991 35 -0.471052 1 Xe dxy 36 -0.441659 1 Xe dxz 37992 28 0.327808 1 Xe dxx 39 -0.327907 1 Xe dzz 37993 31 -0.216129 1 Xe dyy 29 -0.160432 1 Xe dxy 37994 30 -0.150422 1 Xe dxz 37995 37996 Vector 36 Occ=0.000000D+00 E= 4.045793D-01 37997 MO Center= 2.3D-15, -1.9D-15, 4.4D-15, r^2= 1.9D+00 37998 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37999 ----- ------------ --------------- ----- ------------ --------------- 38000 36 1.625533 1 Xe dxz 35 -0.573029 1 Xe dxy 38001 30 0.553628 1 Xe dxz 38 -0.509474 1 Xe dyz 38002 24 -0.195743 1 Xe dxz 29 -0.195164 1 Xe dxy 38003 32 -0.173518 1 Xe dyz 37 -0.150494 1 Xe dyy 38004 38005 Vector 37 Occ=0.000000D+00 E= 1.196672D+00 38006 MO Center= 5.6D-15, -7.7D-16, -3.8D-16, r^2= 2.7D+00 38007 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38008 ----- ------------ --------------- ----- ------------ --------------- 38009 6 5.762749 1 Xe s 34 -2.763926 1 Xe dxx 38010 37 -2.763926 1 Xe dyy 39 -2.763926 1 Xe dzz 38011 28 1.671728 1 Xe dxx 31 1.671728 1 Xe dyy 38012 33 1.671728 1 Xe dzz 4 1.565785 1 Xe s 38013 5 -1.536126 1 Xe s 38014 38015 38016 Task times cpu: 2.9s wall: 2.9s 38017 38018 38019 NWChem Input Module 38020 ------------------- 38021 38022 38023 38024 NWChem DFT Module 38025 ----------------- 38026 38027 38028 38029 38030 Summary of "ao basis" -> "ao basis" (cartesian) 38031 ------------------------------------------------------------------------------ 38032 Tag Description Shells Functions and Types 38033 ---------------- ------------------------------ ------ --------------------- 38034 Xe user specified 14 39 6s5p3d 38035 38036 38037 Caching 1-el integrals 38038 38039 General Information 38040 ------------------- 38041 SCF calculation type: DFT 38042 Wavefunction type: closed shell. 38043 No. of atoms : 1 38044 No. of electrons : 54 38045 Alpha electrons : 27 38046 Beta electrons : 27 38047 Charge : 0 38048 Spin multiplicity: 1 38049 Use of symmetry is: off; symmetry adaption is: off 38050 Maximum number of iterations: 30 38051 AO basis - number of functions: 39 38052 number of shells: 14 38053 Convergence on energy requested: 1.00D-06 38054 Convergence on density requested: 1.00D-05 38055 Convergence on gradient requested: 5.00D-04 38056 38057 XC Information 38058 -------------- 38059 Slater Exchange Functional 1.000 local 38060 VWN V Correlation Functional 1.000 local 38061 38062 Grid Information 38063 ---------------- 38064 Grid used for XC integration: medium 38065 Radial quadrature: Mura-Knowles 38066 Angular quadrature: Lebedev. 38067 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 38068 --- ---------- --------- --------- --------- 38069 Xe 1.40 123 6.0 590 38070 Grid pruning is: on 38071 Number of quadrature shells: 123 38072 Spatial weights used: Erf1 38073 38074 Convergence Information 38075 ----------------------- 38076 Convergence aids based upon iterative change in 38077 total energy or number of iterations. 38078 Levelshifting, if invoked, occurs when the 38079 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 38080 DIIS, if invoked, will attempt to extrapolate 38081 using up to (NFOCK): 10 stored Fock matrices. 38082 38083 Damping( 0%) Levelshifting(0.5) DIIS 38084 --------------- ------------------- --------------- 38085 dE on: start ASAP start 38086 dE off: 2 iters 30 iters 30 iters 38087 38088 38089 Screening Tolerance Information 38090 ------------------------------- 38091 Density screening/tol_rho: 1.00D-10 38092 AO Gaussian exp screening on grid/accAOfunc: 14 38093 CD Gaussian exp screening on grid/accCDfunc: 20 38094 XC Gaussian exp screening on grid/accXCfunc: 20 38095 Schwarz screening/accCoul: 1.00D-08 38096 38097 ================================== 38098 === Current Density Functional === 38099 ================================== 38100 38101 0.52230000 Hartree-Fock Exchange 38102 1.00000000 M08-HX (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) 38103 38104 Superposition of Atomic Density Guess 38105 ------------------------------------- 38106 38107 Sum of atomic energies: -7231.25406038 38108 38109 Non-variational initial energy 38110 ------------------------------ 38111 38112 Total energy = -7231.254059 38113 1-e energy = -9930.471514 38114 2-e energy = 2699.217456 38115 HOMO = -0.458186 38116 LUMO = 0.296206 38117 38118 Time after variat. SCF: 254.0 38119 Time prior to 1st pass: 254.0 38120 38121 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 38122 Record size in doubles = 12289 No. of grid_pts per rec = 3070 38123 Max. records in memory = 8 Max. recs in file = 253312716 38124 38125 38126 Memory utilization after 1st SCF pass: 38127 Heap Space remaining (MW): 13.00 13002926 38128 Stack Space remaining (MW): 13.11 13106904 38129 38130 convergence iter energy DeltaE RMS-Dens Diis-err time 38131 ---------------- ----- ----------------- --------- --------- --------- ------ 38132 d= 0,ls=0.0,diis 1 -7234.5003335957 -7.23D+03 1.86D-02 1.40D+01 254.5 38133 d= 0,ls=0.0,diis 2 -7234.5117803940 -1.14D-02 1.47D-03 9.30D-04 254.9 38134 d= 0,ls=0.0,diis 3 -7234.5118290147 -4.86D-05 5.13D-04 7.33D-05 255.3 38135 d= 0,ls=0.0,diis 4 -7234.5118371629 -8.15D-06 6.95D-05 2.41D-06 255.7 38136 d= 0,ls=0.0,diis 5 -7234.5118374145 -2.52D-07 3.64D-06 1.12D-09 256.1 38137 38138 38139 Total DFT energy = -7234.511837414547 38140 One electron energy = -9931.085870782350 38141 Coulomb energy = 2878.645539305608 38142 Exchange-Corr. energy = -182.071505937804 38143 Nuclear repulsion energy = 0.000000000000 38144 38145 Numeric. integr. density = 54.000000033126 38146 38147 Total iterative time = 2.0s 38148 38149 38150 38151 DFT Final Molecular Orbital Analysis 38152 ------------------------------------ 38153 38154 Vector 17 Occ=2.000000D+00 E=-5.521227D+00 38155 MO Center= -1.4D-16, -1.7D-16, -1.7D-16, r^2= 1.9D-01 38156 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38157 ----- ------------ --------------- ----- ------------ --------------- 38158 13 0.971960 1 Xe px 14 0.682927 1 Xe py 38159 10 0.598326 1 Xe px 11 0.420401 1 Xe py 38160 7 -0.175612 1 Xe px 38161 38162 Vector 18 Occ=2.000000D+00 E=-5.521227D+00 38163 MO Center= 1.0D-16, -1.3D-16, 1.6D-16, r^2= 1.9D-01 38164 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38165 ----- ------------ --------------- ----- ------------ --------------- 38166 15 1.178699 1 Xe pz 12 0.725592 1 Xe pz 38167 9 -0.212965 1 Xe pz 38168 38169 Vector 19 Occ=2.000000D+00 E=-2.552047D+00 38170 MO Center= -5.0D-18, 4.9D-17, 1.6D-16, r^2= 2.5D-01 38171 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38172 ----- ------------ --------------- ----- ------------ --------------- 38173 29 1.399393 1 Xe dxy 32 1.057376 1 Xe dyz 38174 30 0.639370 1 Xe dxz 23 -0.557917 1 Xe dxy 38175 26 -0.421560 1 Xe dyz 24 -0.254907 1 Xe dxz 38176 38177 Vector 20 Occ=2.000000D+00 E=-2.552047D+00 38178 MO Center= 4.5D-17, -2.2D-16, -2.7D-16, r^2= 2.5D-01 38179 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38180 ----- ------------ --------------- ----- ------------ --------------- 38181 32 1.498226 1 Xe dyz 30 -0.807805 1 Xe dxz 38182 29 -0.763500 1 Xe dxy 26 -0.597320 1 Xe dyz 38183 24 0.322060 1 Xe dxz 23 0.304396 1 Xe dxy 38184 38185 Vector 21 Occ=2.000000D+00 E=-2.552047D+00 38186 MO Center= -1.0D-16, -4.3D-17, 1.0D-17, r^2= 2.5D-01 38187 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38188 ----- ------------ --------------- ----- ------------ --------------- 38189 30 1.555474 1 Xe dxz 29 -0.969590 1 Xe dxy 38190 24 -0.620144 1 Xe dxz 23 0.386561 1 Xe dxy 38191 32 0.343541 1 Xe dyz 38192 38193 Vector 22 Occ=2.000000D+00 E=-2.552047D+00 38194 MO Center= 2.2D-16, 7.2D-18, -1.1D-16, r^2= 2.5D-01 38195 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38196 ----- ------------ --------------- ----- ------------ --------------- 38197 33 -0.959742 1 Xe dzz 28 0.903126 1 Xe dxx 38198 27 0.382635 1 Xe dzz 22 -0.360062 1 Xe dxx 38199 38200 Vector 23 Occ=2.000000D+00 E=-2.552047D+00 38201 MO Center= 1.6D-16, 7.4D-16, -7.8D-17, r^2= 2.5D-01 38202 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38203 ----- ------------ --------------- ----- ------------ --------------- 38204 31 1.075199 1 Xe dyy 28 -0.586213 1 Xe dxx 38205 33 -0.488986 1 Xe dzz 25 -0.428666 1 Xe dyy 38206 22 0.233714 1 Xe dxx 27 0.194951 1 Xe dzz 38207 38208 Vector 24 Occ=2.000000D+00 E=-8.254255D-01 38209 MO Center= -3.4D-15, 3.0D-15, -2.4D-15, r^2= 1.2D+00 38210 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38211 ----- ------------ --------------- ----- ------------ --------------- 38212 5 0.669322 1 Xe s 4 0.625307 1 Xe s 38213 6 -0.397292 1 Xe s 3 -0.287491 1 Xe s 38214 38215 Vector 25 Occ=2.000000D+00 E=-4.044560D-01 38216 MO Center= -8.1D-15, -3.7D-16, 3.1D-15, r^2= 1.7D+00 38217 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38218 ----- ------------ --------------- ----- ------------ --------------- 38219 18 0.916257 1 Xe pz 15 0.545433 1 Xe pz 38220 12 0.246470 1 Xe pz 21 0.224321 1 Xe pz 38221 17 -0.199025 1 Xe py 38222 38223 Vector 26 Occ=2.000000D+00 E=-4.044560D-01 38224 MO Center= -1.0D-14, 1.2D-14, -2.2D-15, r^2= 1.7D+00 38225 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38226 ----- ------------ --------------- ----- ------------ --------------- 38227 17 0.873667 1 Xe py 14 0.520079 1 Xe py 38228 16 -0.336720 1 Xe px 11 0.235014 1 Xe py 38229 20 0.213894 1 Xe py 13 -0.200444 1 Xe px 38230 38231 Vector 27 Occ=2.000000D+00 E=-4.044560D-01 38232 MO Center= 2.7D-15, 2.5D-15, -1.2D-15, r^2= 1.7D+00 38233 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38234 ----- ------------ --------------- ----- ------------ --------------- 38235 16 0.875076 1 Xe px 13 0.520918 1 Xe px 38236 17 0.306114 1 Xe py 10 0.235393 1 Xe px 38237 19 0.214239 1 Xe px 18 0.192733 1 Xe pz 38238 14 0.182225 1 Xe py 38239 38240 Vector 28 Occ=0.000000D+00 E= 2.101207D-01 38241 MO Center= -3.0D-14, -2.1D-13, 4.8D-14, r^2= 4.3D+00 38242 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38243 ----- ------------ --------------- ----- ------------ --------------- 38244 6 5.145913 1 Xe s 5 1.686112 1 Xe s 38245 34 -1.326087 1 Xe dxx 37 -1.326087 1 Xe dyy 38246 39 -1.326087 1 Xe dzz 4 0.819793 1 Xe s 38247 28 0.732131 1 Xe dxx 31 0.732131 1 Xe dyy 38248 33 0.732131 1 Xe dzz 3 -0.390918 1 Xe s 38249 38250 Vector 29 Occ=0.000000D+00 E= 2.362829D-01 38251 MO Center= 2.5D-15, 1.3D-14, 1.3D-14, r^2= 5.0D+00 38252 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38253 ----- ------------ --------------- ----- ------------ --------------- 38254 21 1.288041 1 Xe pz 18 -1.165793 1 Xe pz 38255 15 -0.470008 1 Xe pz 20 0.369367 1 Xe py 38256 17 -0.334311 1 Xe py 12 -0.201260 1 Xe pz 38257 38258 Vector 30 Occ=0.000000D+00 E= 2.362829D-01 38259 MO Center= 4.3D-14, 3.3D-15, 1.6D-15, r^2= 5.0D+00 38260 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38261 ----- ------------ --------------- ----- ------------ --------------- 38262 19 1.335395 1 Xe px 16 -1.208653 1 Xe px 38263 13 -0.487287 1 Xe px 10 -0.208659 1 Xe px 38264 38265 Vector 31 Occ=0.000000D+00 E= 2.362829D-01 38266 MO Center= -4.2D-14, 2.2D-13, -5.7D-14, r^2= 5.0D+00 38267 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38268 ----- ------------ --------------- ----- ------------ --------------- 38269 20 1.283338 1 Xe py 17 -1.161537 1 Xe py 38270 14 -0.468292 1 Xe py 21 -0.369813 1 Xe pz 38271 18 0.334714 1 Xe pz 11 -0.200525 1 Xe py 38272 38273 Vector 32 Occ=0.000000D+00 E= 3.474003D-01 38274 MO Center= -1.2D-15, -1.1D-15, -1.1D-15, r^2= 1.9D+00 38275 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38276 ----- ------------ --------------- ----- ------------ --------------- 38277 38 1.356321 1 Xe dyz 36 1.157860 1 Xe dxz 38278 32 0.462229 1 Xe dyz 30 0.394594 1 Xe dxz 38279 35 0.345093 1 Xe dxy 26 -0.164029 1 Xe dyz 38280 38281 Vector 33 Occ=0.000000D+00 E= 3.474003D-01 38282 MO Center= 4.4D-14, -3.5D-14, 5.0D-16, r^2= 1.9D+00 38283 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38284 ----- ------------ --------------- ----- ------------ --------------- 38285 35 1.580109 1 Xe dxy 29 0.538495 1 Xe dxy 38286 37 -0.435639 1 Xe dyy 36 -0.404388 1 Xe dxz 38287 34 0.346426 1 Xe dxx 23 -0.191093 1 Xe dxy 38288 38289 Vector 34 Occ=0.000000D+00 E= 3.474003D-01 38290 MO Center= 1.8D-15, 3.1D-16, -3.7D-15, r^2= 1.9D+00 38291 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38292 ----- ------------ --------------- ----- ------------ --------------- 38293 39 1.030707 1 Xe dzz 34 -0.684857 1 Xe dxx 38294 33 0.351261 1 Xe dzz 37 -0.345849 1 Xe dyy 38295 28 -0.233397 1 Xe dxx 38296 38297 Vector 35 Occ=0.000000D+00 E= 3.474003D-01 38298 MO Center= 1.4D-15, -6.0D-15, 4.3D-16, r^2= 1.9D+00 38299 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38300 ----- ------------ --------------- ----- ------------ --------------- 38301 37 0.875468 1 Xe dyy 35 0.820797 1 Xe dxy 38302 34 -0.700190 1 Xe dxx 31 0.298356 1 Xe dyy 38303 29 0.279724 1 Xe dxy 28 -0.238622 1 Xe dxx 38304 38 -0.216807 1 Xe dyz 39 -0.175277 1 Xe dzz 38305 38306 Vector 36 Occ=0.000000D+00 E= 3.474003D-01 38307 MO Center= 1.3D-16, 3.5D-16, 2.1D-15, r^2= 1.9D+00 38308 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38309 ----- ------------ --------------- ----- ------------ --------------- 38310 36 1.337593 1 Xe dxz 38 -1.187068 1 Xe dyz 38311 30 0.455846 1 Xe dxz 32 -0.404548 1 Xe dyz 38312 24 -0.161764 1 Xe dxz 37 -0.157824 1 Xe dyy 38313 38314 Vector 37 Occ=0.000000D+00 E= 1.205109D+00 38315 MO Center= -1.3D-16, 1.4D-15, -6.2D-16, r^2= 2.7D+00 38316 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38317 ----- ------------ --------------- ----- ------------ --------------- 38318 6 5.713648 1 Xe s 34 -2.738332 1 Xe dxx 38319 37 -2.738332 1 Xe dyy 39 -2.738332 1 Xe dzz 38320 28 1.603560 1 Xe dxx 31 1.603560 1 Xe dyy 38321 33 1.603560 1 Xe dzz 5 -1.506899 1 Xe s 38322 4 1.439181 1 Xe s 2 -0.152165 1 Xe s 38323 38324 38325 Task times cpu: 2.4s wall: 2.4s 38326 38327 38328 NWChem Input Module 38329 ------------------- 38330 38331 38332 38333 NWChem DFT Module 38334 ----------------- 38335 38336 38337 38338 38339 Summary of "ao basis" -> "ao basis" (cartesian) 38340 ------------------------------------------------------------------------------ 38341 Tag Description Shells Functions and Types 38342 ---------------- ------------------------------ ------ --------------------- 38343 Xe user specified 14 39 6s5p3d 38344 38345 38346 Caching 1-el integrals 38347 38348 General Information 38349 ------------------- 38350 SCF calculation type: DFT 38351 Wavefunction type: closed shell. 38352 No. of atoms : 1 38353 No. of electrons : 54 38354 Alpha electrons : 27 38355 Beta electrons : 27 38356 Charge : 0 38357 Spin multiplicity: 1 38358 Use of symmetry is: off; symmetry adaption is: off 38359 Maximum number of iterations: 30 38360 AO basis - number of functions: 39 38361 number of shells: 14 38362 Convergence on energy requested: 1.00D-06 38363 Convergence on density requested: 1.00D-05 38364 Convergence on gradient requested: 5.00D-04 38365 38366 XC Information 38367 -------------- 38368 Slater Exchange Functional 1.000 local 38369 VWN V Correlation Functional 1.000 local 38370 38371 Grid Information 38372 ---------------- 38373 Grid used for XC integration: medium 38374 Radial quadrature: Mura-Knowles 38375 Angular quadrature: Lebedev. 38376 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 38377 --- ---------- --------- --------- --------- 38378 Xe 1.40 123 6.0 590 38379 Grid pruning is: on 38380 Number of quadrature shells: 123 38381 Spatial weights used: Erf1 38382 38383 Convergence Information 38384 ----------------------- 38385 Convergence aids based upon iterative change in 38386 total energy or number of iterations. 38387 Levelshifting, if invoked, occurs when the 38388 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 38389 DIIS, if invoked, will attempt to extrapolate 38390 using up to (NFOCK): 10 stored Fock matrices. 38391 38392 Damping( 0%) Levelshifting(0.5) DIIS 38393 --------------- ------------------- --------------- 38394 dE on: start ASAP start 38395 dE off: 2 iters 30 iters 30 iters 38396 38397 38398 Screening Tolerance Information 38399 ------------------------------- 38400 Density screening/tol_rho: 1.00D-10 38401 AO Gaussian exp screening on grid/accAOfunc: 14 38402 CD Gaussian exp screening on grid/accCDfunc: 20 38403 XC Gaussian exp screening on grid/accXCfunc: 20 38404 Schwarz screening/accCoul: 1.00D-08 38405 38406 ================================== 38407 === Current Density Functional === 38408 ================================== 38409 38410 0.56790000 Hartree-Fock Exchange 38411 1.00000000 M08-SO (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) 38412 38413 Superposition of Atomic Density Guess 38414 ------------------------------------- 38415 38416 Sum of atomic energies: -7231.25406038 38417 38418 Non-variational initial energy 38419 ------------------------------ 38420 38421 Total energy = -7231.254059 38422 1-e energy = -9930.471514 38423 2-e energy = 2699.217456 38424 HOMO = -0.458186 38425 LUMO = 0.296206 38426 38427 Time after variat. SCF: 256.5 38428 Time prior to 1st pass: 256.5 38429 38430 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 38431 Record size in doubles = 12289 No. of grid_pts per rec = 3070 38432 Max. records in memory = 8 Max. recs in file = 253312716 38433 38434 38435 Memory utilization after 1st SCF pass: 38436 Heap Space remaining (MW): 13.00 13002926 38437 Stack Space remaining (MW): 13.11 13106904 38438 38439 convergence iter energy DeltaE RMS-Dens Diis-err time 38440 ---------------- ----- ----------------- --------- --------- --------- ------ 38441 d= 0,ls=0.0,diis 1 -7234.2610168107 -7.23D+03 1.68D-02 8.90D+00 256.9 38442 d= 0,ls=0.0,diis 2 -7234.2722472644 -1.12D-02 2.23D-03 1.45D-03 257.3 38443 d= 0,ls=0.0,diis 3 -7234.2723632208 -1.16D-04 7.15D-04 1.84D-04 257.7 38444 d= 0,ls=0.0,diis 4 -7234.2723854722 -2.23D-05 7.27D-05 2.09D-06 258.1 38445 d= 0,ls=0.0,diis 5 -7234.2723857573 -2.85D-07 6.69D-06 5.19D-09 258.5 38446 38447 38448 Total DFT energy = -7234.272385757263 38449 One electron energy = -9931.312052105493 38450 Coulomb energy = 2878.881985784254 38451 Exchange-Corr. energy = -181.842319436023 38452 Nuclear repulsion energy = 0.000000000000 38453 38454 Numeric. integr. density = 54.000000034919 38455 38456 Total iterative time = 2.0s 38457 38458 38459 38460 DFT Final Molecular Orbital Analysis 38461 ------------------------------------ 38462 38463 Vector 17 Occ=2.000000D+00 E=-5.492652D+00 38464 MO Center= 3.8D-17, -1.9D-16, -9.0D-18, r^2= 1.9D-01 38465 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38466 ----- ------------ --------------- ----- ------------ --------------- 38467 14 0.899528 1 Xe py 13 0.772312 1 Xe px 38468 11 0.554267 1 Xe py 10 0.475880 1 Xe px 38469 8 -0.162686 1 Xe py 38470 38471 Vector 18 Occ=2.000000D+00 E=-5.492652D+00 38472 MO Center= -6.8D-17, -1.2D-15, 6.7D-18, r^2= 1.9D-01 38473 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38474 ----- ------------ --------------- ----- ------------ --------------- 38475 15 1.162967 1 Xe pz 12 0.716591 1 Xe pz 38476 9 -0.210331 1 Xe pz 14 0.196171 1 Xe py 38477 38478 Vector 19 Occ=2.000000D+00 E=-2.546570D+00 38479 MO Center= 4.1D-17, 5.8D-17, -1.9D-16, r^2= 2.5D-01 38480 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38481 ----- ------------ --------------- ----- ------------ --------------- 38482 31 1.034716 1 Xe dyy 33 -0.760686 1 Xe dzz 38483 25 -0.412989 1 Xe dyy 27 0.303615 1 Xe dzz 38484 28 -0.274030 1 Xe dxx 29 0.150671 1 Xe dxy 38485 38486 Vector 20 Occ=2.000000D+00 E=-2.546570D+00 38487 MO Center= -2.9D-17, 1.5D-16, -1.1D-16, r^2= 2.5D-01 38488 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38489 ----- ------------ --------------- ----- ------------ --------------- 38490 28 1.040268 1 Xe dxx 33 -0.751893 1 Xe dzz 38491 22 -0.415205 1 Xe dxx 27 0.300105 1 Xe dzz 38492 31 -0.288375 1 Xe dyy 38493 38494 Vector 21 Occ=2.000000D+00 E=-2.546570D+00 38495 MO Center= 4.4D-17, 6.5D-17, 6.4D-18, r^2= 2.5D-01 38496 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38497 ----- ------------ --------------- ----- ------------ --------------- 38498 29 1.810332 1 Xe dxy 23 -0.722563 1 Xe dxy 38499 32 -0.431520 1 Xe dyz 26 0.172234 1 Xe dyz 38500 38501 Vector 22 Occ=2.000000D+00 E=-2.546570D+00 38502 MO Center= 2.5D-16, 4.9D-16, 2.4D-16, r^2= 2.5D-01 38503 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38504 ----- ------------ --------------- ----- ------------ --------------- 38505 32 1.603642 1 Xe dyz 30 0.876740 1 Xe dxz 38506 26 -0.640066 1 Xe dyz 29 0.364033 1 Xe dxy 38507 24 -0.349936 1 Xe dxz 38508 38509 Vector 23 Occ=2.000000D+00 E=-2.546570D+00 38510 MO Center= -5.7D-16, 2.8D-16, 1.1D-16, r^2= 2.5D-01 38511 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38512 ----- ------------ --------------- ----- ------------ --------------- 38513 30 1.644277 1 Xe dxz 32 -0.841777 1 Xe dyz 38514 24 -0.656285 1 Xe dxz 26 0.335981 1 Xe dyz 38515 29 -0.212673 1 Xe dxy 38516 38517 Vector 24 Occ=2.000000D+00 E=-8.235209D-01 38518 MO Center= -2.4D-15, -7.9D-15, 1.8D-15, r^2= 1.2D+00 38519 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38520 ----- ------------ --------------- ----- ------------ --------------- 38521 5 0.681810 1 Xe s 4 0.655581 1 Xe s 38522 6 -0.459467 1 Xe s 3 -0.293209 1 Xe s 38523 38524 Vector 25 Occ=2.000000D+00 E=-3.977688D-01 38525 MO Center= 5.7D-16, -6.5D-15, 6.2D-15, r^2= 1.7D+00 38526 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38527 ----- ------------ --------------- ----- ------------ --------------- 38528 16 0.922394 1 Xe px 13 0.551306 1 Xe px 38529 10 0.249591 1 Xe px 19 0.233243 1 Xe px 38530 18 -0.182416 1 Xe pz 38531 38532 Vector 26 Occ=2.000000D+00 E=-3.977688D-01 38533 MO Center= 1.3D-15, 4.8D-15, 1.3D-15, r^2= 1.7D+00 38534 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38535 ----- ------------ --------------- ----- ------------ --------------- 38536 17 0.900065 1 Xe py 14 0.537960 1 Xe py 38537 18 0.275214 1 Xe pz 11 0.243549 1 Xe py 38538 20 0.227597 1 Xe py 15 0.164493 1 Xe pz 38539 38540 Vector 27 Occ=2.000000D+00 E=-3.977688D-01 38541 MO Center= -3.9D-16, -1.3D-15, -8.4D-16, r^2= 1.7D+00 38542 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38543 ----- ------------ --------------- ----- ------------ --------------- 38544 18 0.881465 1 Xe pz 15 0.526842 1 Xe pz 38545 17 -0.271973 1 Xe py 12 0.238516 1 Xe pz 38546 21 0.222894 1 Xe pz 16 0.187215 1 Xe px 38547 14 -0.162555 1 Xe py 38548 38549 Vector 28 Occ=0.000000D+00 E= 1.957548D-01 38550 MO Center= -3.0D-14, -8.3D-14, -6.9D-15, r^2= 4.2D+00 38551 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38552 ----- ------------ --------------- ----- ------------ --------------- 38553 6 5.005108 1 Xe s 5 1.732709 1 Xe s 38554 34 -1.256198 1 Xe dxx 37 -1.256198 1 Xe dyy 38555 39 -1.256198 1 Xe dzz 4 0.744992 1 Xe s 38556 28 0.673682 1 Xe dxx 31 0.673682 1 Xe dyy 38557 33 0.673682 1 Xe dzz 3 -0.390640 1 Xe s 38558 38559 Vector 29 Occ=0.000000D+00 E= 2.318368D-01 38560 MO Center= 4.6D-14, 5.7D-14, 3.4D-14, r^2= 5.0D+00 38561 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38562 ----- ------------ --------------- ----- ------------ --------------- 38563 20 1.020482 1 Xe py 17 -0.927706 1 Xe py 38564 19 0.743198 1 Xe px 16 -0.675631 1 Xe px 38565 21 0.446412 1 Xe pz 18 -0.405827 1 Xe pz 38566 14 -0.375570 1 Xe py 13 -0.273520 1 Xe px 38567 15 -0.164294 1 Xe pz 11 -0.161188 1 Xe py 38568 38569 Vector 30 Occ=0.000000D+00 E= 2.318368D-01 38570 MO Center= 1.3D-15, 1.2D-14, -2.8D-14, r^2= 5.0D+00 38571 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38572 ----- ------------ --------------- ----- ------------ --------------- 38573 21 1.230356 1 Xe pz 18 -1.118500 1 Xe pz 38574 20 -0.528247 1 Xe py 17 0.480222 1 Xe py 38575 15 -0.452810 1 Xe pz 12 -0.194338 1 Xe pz 38576 14 0.194412 1 Xe py 38577 38578 Vector 31 Occ=0.000000D+00 E= 2.318368D-01 38579 MO Center= -1.9D-14, 1.5D-14, 1.4D-15, r^2= 5.0D+00 38580 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38581 ----- ------------ --------------- ----- ------------ --------------- 38582 19 1.113768 1 Xe px 16 -1.012511 1 Xe px 38583 20 -0.687446 1 Xe py 17 0.624948 1 Xe py 38584 13 -0.409902 1 Xe px 21 -0.282753 1 Xe pz 38585 18 0.257047 1 Xe pz 14 0.253002 1 Xe py 38586 10 -0.175923 1 Xe px 38587 38588 Vector 32 Occ=0.000000D+00 E= 3.576807D-01 38589 MO Center= -2.0D-15, 1.0D-15, 2.6D-15, r^2= 1.9D+00 38590 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38591 ----- ------------ --------------- ----- ------------ --------------- 38592 34 0.967482 1 Xe dxx 39 -0.822347 1 Xe dzz 38593 28 0.330086 1 Xe dxx 33 -0.280569 1 Xe dzz 38594 35 0.193311 1 Xe dxy 38595 38596 Vector 33 Occ=0.000000D+00 E= 3.576807D-01 38597 MO Center= 5.1D-15, 1.0D-14, 2.0D-15, r^2= 1.9D+00 38598 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38599 ----- ------------ --------------- ----- ------------ --------------- 38600 35 1.474362 1 Xe dxy 37 0.588664 1 Xe dyy 38601 29 0.503024 1 Xe dxy 34 -0.303042 1 Xe dxx 38602 39 -0.285622 1 Xe dzz 36 0.246502 1 Xe dxz 38603 31 0.200841 1 Xe dyy 23 -0.178769 1 Xe dxy 38604 38 0.172909 1 Xe dyz 38605 38606 Vector 34 Occ=0.000000D+00 E= 3.576807D-01 38607 MO Center= -2.9D-15, 1.8D-15, -2.1D-15, r^2= 1.9D+00 38608 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38609 ----- ------------ --------------- ----- ------------ --------------- 38610 36 1.667835 1 Xe dxz 38 -0.700181 1 Xe dyz 38611 30 0.569033 1 Xe dxz 32 -0.238888 1 Xe dyz 38612 24 -0.202228 1 Xe dxz 35 -0.177775 1 Xe dxy 38613 38614 Vector 35 Occ=0.000000D+00 E= 3.576807D-01 38615 MO Center= -5.4D-16, -4.3D-16, -1.2D-14, r^2= 1.9D+00 38616 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38617 ----- ------------ --------------- ----- ------------ --------------- 38618 38 1.665203 1 Xe dyz 36 0.678275 1 Xe dxz 38619 32 0.568135 1 Xe dyz 30 0.231414 1 Xe dxz 38620 26 -0.201909 1 Xe dyz 35 -0.162514 1 Xe dxy 38621 38622 Vector 36 Occ=0.000000D+00 E= 3.576807D-01 38623 MO Center= 3.2D-15, -1.4D-15, 2.0D-16, r^2= 1.9D+00 38624 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38625 ----- ------------ --------------- ----- ------------ --------------- 38626 35 1.017426 1 Xe dxy 37 -0.847741 1 Xe dyy 38627 39 0.582257 1 Xe dzz 29 0.347126 1 Xe dxy 38628 31 -0.289233 1 Xe dyy 34 0.265484 1 Xe dxx 38629 33 0.198655 1 Xe dzz 38630 38631 Vector 37 Occ=0.000000D+00 E= 1.184527D+00 38632 MO Center= -3.4D-16, -8.5D-16, 4.1D-16, r^2= 2.8D+00 38633 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38634 ----- ------------ --------------- ----- ------------ --------------- 38635 6 5.823013 1 Xe s 34 -2.767995 1 Xe dxx 38636 37 -2.767995 1 Xe dyy 39 -2.767995 1 Xe dzz 38637 28 1.618149 1 Xe dxx 31 1.618149 1 Xe dyy 38638 33 1.618149 1 Xe dzz 4 1.463663 1 Xe s 38639 5 -1.454475 1 Xe s 2 -0.150932 1 Xe s 38640 38641 38642 Task times cpu: 2.4s wall: 2.4s 38643 38644 38645 NWChem Input Module 38646 ------------------- 38647 38648 38649 38650 NWChem DFT Module 38651 ----------------- 38652 38653 38654 38655 38656 Summary of "ao basis" -> "ao basis" (cartesian) 38657 ------------------------------------------------------------------------------ 38658 Tag Description Shells Functions and Types 38659 ---------------- ------------------------------ ------ --------------------- 38660 Xe user specified 14 39 6s5p3d 38661 38662 38663 Caching 1-el integrals 38664 38665 General Information 38666 ------------------- 38667 SCF calculation type: DFT 38668 Wavefunction type: closed shell. 38669 No. of atoms : 1 38670 No. of electrons : 54 38671 Alpha electrons : 27 38672 Beta electrons : 27 38673 Charge : 0 38674 Spin multiplicity: 1 38675 Use of symmetry is: off; symmetry adaption is: off 38676 Maximum number of iterations: 30 38677 AO basis - number of functions: 39 38678 number of shells: 14 38679 Convergence on energy requested: 1.00D-06 38680 Convergence on density requested: 1.00D-05 38681 Convergence on gradient requested: 5.00D-04 38682 38683 XC Information 38684 -------------- 38685 Slater Exchange Functional 1.000 local 38686 VWN V Correlation Functional 1.000 local 38687 38688 Grid Information 38689 ---------------- 38690 Grid used for XC integration: medium 38691 Radial quadrature: Mura-Knowles 38692 Angular quadrature: Lebedev. 38693 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 38694 --- ---------- --------- --------- --------- 38695 Xe 1.40 123 6.0 590 38696 Grid pruning is: on 38697 Number of quadrature shells: 123 38698 Spatial weights used: Erf1 38699 38700 Convergence Information 38701 ----------------------- 38702 Convergence aids based upon iterative change in 38703 total energy or number of iterations. 38704 Levelshifting, if invoked, occurs when the 38705 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 38706 DIIS, if invoked, will attempt to extrapolate 38707 using up to (NFOCK): 10 stored Fock matrices. 38708 38709 Damping( 0%) Levelshifting(0.5) DIIS 38710 --------------- ------------------- --------------- 38711 dE on: start ASAP start 38712 dE off: 2 iters 30 iters 30 iters 38713 38714 38715 Screening Tolerance Information 38716 ------------------------------- 38717 Density screening/tol_rho: 1.00D-10 38718 AO Gaussian exp screening on grid/accAOfunc: 14 38719 CD Gaussian exp screening on grid/accCDfunc: 20 38720 XC Gaussian exp screening on grid/accXCfunc: 20 38721 Schwarz screening/accCoul: 1.00D-08 38722 38723 ================================== 38724 === Current Density Functional === 38725 ================================== 38726 38727 1.00000000 M11-L (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) 38728 38729 Superposition of Atomic Density Guess 38730 ------------------------------------- 38731 38732 Sum of atomic energies: -7231.25406038 38733 38734 Non-variational initial energy 38735 ------------------------------ 38736 38737 Total energy = -7231.254059 38738 1-e energy = -9930.471514 38739 2-e energy = 2699.217456 38740 HOMO = -0.458186 38741 LUMO = 0.296206 38742 38743 Time after variat. SCF: 258.9 38744 Time prior to 1st pass: 258.9 38745 38746 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 38747 Record size in doubles = 12289 No. of grid_pts per rec = 3070 38748 Max. records in memory = 8 Max. recs in file = 253312716 38749 38750 38751 Memory utilization after 1st SCF pass: 38752 Heap Space remaining (MW): 13.00 13002926 38753 Stack Space remaining (MW): 13.11 13106904 38754 38755 convergence iter energy DeltaE RMS-Dens Diis-err time 38756 ---------------- ----- ----------------- --------- --------- --------- ------ 38757 d= 0,ls=0.0,diis 1 -7233.5062714202 -7.23D+03 3.53D-02 7.11D+01 259.2 38758 d= 0,ls=0.0,diis 2 -7233.5605879172 -5.43D-02 2.74D-03 5.40D-03 259.6 38759 d= 0,ls=0.0,diis 3 -7233.5606999230 -1.12D-04 1.03D-03 3.12D-04 260.0 38760 d= 0,ls=0.0,diis 4 -7233.5607370276 -3.71D-05 2.48D-04 2.24D-05 260.3 38761 d= 0,ls=0.0,diis 5 -7233.5607404373 -3.41D-06 1.08D-05 3.73D-08 260.7 38762 d= 0,ls=0.0,diis 6 -7233.5607404441 -6.85D-09 8.10D-08 1.71D-12 261.0 38763 38764 38765 Total DFT energy = -7233.560740444108 38766 One electron energy = -9933.592683462779 38767 Coulomb energy = 2881.499315373466 38768 Exchange-Corr. energy = -181.467372354796 38769 Nuclear repulsion energy = 0.000000000000 38770 38771 Numeric. integr. density = 54.000000035728 38772 38773 Total iterative time = 2.2s 38774 38775 38776 38777 DFT Final Molecular Orbital Analysis 38778 ------------------------------------ 38779 38780 Vector 17 Occ=2.000000D+00 E=-5.465452D+00 38781 MO Center= 2.2D-16, -5.1D-16, 6.3D-17, r^2= 1.9D-01 38782 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38783 ----- ------------ --------------- ----- ------------ --------------- 38784 14 1.191836 1 Xe py 11 0.722242 1 Xe py 38785 8 -0.210269 1 Xe py 38786 38787 Vector 18 Occ=2.000000D+00 E=-5.465452D+00 38788 MO Center= 8.8D-17, -4.0D-16, -1.8D-16, r^2= 1.9D-01 38789 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38790 ----- ------------ --------------- ----- ------------ --------------- 38791 15 1.029766 1 Xe pz 12 0.624029 1 Xe pz 38792 13 0.601577 1 Xe px 10 0.364550 1 Xe px 38793 9 -0.181676 1 Xe pz 38794 38795 Vector 19 Occ=2.000000D+00 E=-2.400690D+00 38796 MO Center= -5.5D-17, -8.9D-17, -2.8D-16, r^2= 2.5D-01 38797 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38798 ----- ------------ --------------- ----- ------------ --------------- 38799 33 1.037030 1 Xe dzz 31 -0.770183 1 Xe dyy 38800 27 -0.415799 1 Xe dzz 25 0.308806 1 Xe dyy 38801 28 -0.266847 1 Xe dxx 38802 38803 Vector 20 Occ=2.000000D+00 E=-2.400690D+00 38804 MO Center= -3.0D-16, 3.6D-16, 5.2D-16, r^2= 2.5D-01 38805 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38806 ----- ------------ --------------- ----- ------------ --------------- 38807 32 1.360305 1 Xe dyz 29 -0.895957 1 Xe dxy 38808 30 0.828980 1 Xe dxz 26 -0.545416 1 Xe dyz 38809 23 0.359235 1 Xe dxy 24 -0.332380 1 Xe dxz 38810 28 -0.205892 1 Xe dxx 31 0.186814 1 Xe dyy 38811 38812 Vector 21 Occ=2.000000D+00 E=-2.400690D+00 38813 MO Center= -2.3D-16, 5.2D-17, 1.2D-16, r^2= 2.5D-01 38814 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38815 ----- ------------ --------------- ----- ------------ --------------- 38816 30 1.529975 1 Xe dxz 29 0.728555 1 Xe dxy 38817 24 -0.613445 1 Xe dxz 32 -0.598224 1 Xe dyz 38818 23 -0.292115 1 Xe dxy 28 -0.291047 1 Xe dxx 38819 26 0.239859 1 Xe dyz 31 0.200463 1 Xe dyy 38820 38821 Vector 22 Occ=2.000000D+00 E=-2.400690D+00 38822 MO Center= -1.5D-16, 1.1D-16, -1.9D-17, r^2= 2.5D-01 38823 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38824 ----- ------------ --------------- ----- ------------ --------------- 38825 28 0.972210 1 Xe dxx 31 -0.702866 1 Xe dyy 38826 30 0.591559 1 Xe dxz 22 -0.389809 1 Xe dxx 38827 25 0.281815 1 Xe dyy 32 0.275862 1 Xe dyz 38828 33 -0.269345 1 Xe dzz 24 -0.237187 1 Xe dxz 38829 29 0.214765 1 Xe dxy 38830 38831 Vector 23 Occ=2.000000D+00 E=-2.400690D+00 38832 MO Center= 9.7D-17, -6.5D-17, 9.2D-17, r^2= 2.5D-01 38833 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38834 ----- ------------ --------------- ----- ------------ --------------- 38835 29 1.449566 1 Xe dxy 32 1.100584 1 Xe dyz 38836 23 -0.581205 1 Xe dxy 26 -0.441281 1 Xe dyz 38837 30 -0.341261 1 Xe dxz 38838 38839 Vector 24 Occ=2.000000D+00 E=-7.020611D-01 38840 MO Center= 2.9D-15, -1.9D-15, 2.3D-16, r^2= 1.2D+00 38841 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38842 ----- ------------ --------------- ----- ------------ --------------- 38843 5 0.754764 1 Xe s 6 -0.418794 1 Xe s 38844 4 0.360454 1 Xe s 3 -0.250695 1 Xe s 38845 38846 Vector 25 Occ=2.000000D+00 E=-3.313965D-01 38847 MO Center= 4.6D-15, 1.9D-15, 3.0D-15, r^2= 1.8D+00 38848 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38849 ----- ------------ --------------- ----- ------------ --------------- 38850 16 0.710506 1 Xe px 17 -0.500062 1 Xe py 38851 13 0.412922 1 Xe px 18 -0.355741 1 Xe pz 38852 14 -0.290619 1 Xe py 15 -0.206744 1 Xe pz 38853 10 0.182700 1 Xe px 19 0.182061 1 Xe px 38854 38855 Vector 26 Occ=2.000000D+00 E=-3.313965D-01 38856 MO Center= -3.2D-15, -5.0D-15, -1.6D-15, r^2= 1.8D+00 38857 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38858 ----- ------------ --------------- ----- ------------ --------------- 38859 16 0.602010 1 Xe px 18 0.552560 1 Xe pz 38860 17 0.462271 1 Xe py 13 0.349867 1 Xe px 38861 15 0.321129 1 Xe pz 14 0.268656 1 Xe py 38862 10 0.154801 1 Xe px 19 0.154260 1 Xe px 38863 38864 Vector 27 Occ=2.000000D+00 E=-3.313965D-01 38865 MO Center= 3.4D-15, 1.3D-15, -1.7D-15, r^2= 1.8D+00 38866 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38867 ----- ------------ --------------- ----- ------------ --------------- 38868 18 -0.670491 1 Xe pz 17 0.646279 1 Xe py 38869 15 -0.389666 1 Xe pz 14 0.375595 1 Xe py 38870 12 -0.172410 1 Xe pz 21 -0.171808 1 Xe pz 38871 11 0.166184 1 Xe py 20 0.165604 1 Xe py 38872 38873 Vector 28 Occ=0.000000D+00 E= 1.502427D-01 38874 MO Center= -1.1D-13, 9.2D-14, -2.0D-13, r^2= 4.3D+00 38875 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38876 ----- ------------ --------------- ----- ------------ --------------- 38877 6 5.157715 1 Xe s 5 1.728667 1 Xe s 38878 34 -1.326304 1 Xe dxx 37 -1.326304 1 Xe dyy 38879 39 -1.326304 1 Xe dzz 4 0.686179 1 Xe s 38880 28 0.670831 1 Xe dxx 31 0.670831 1 Xe dyy 38881 33 0.670831 1 Xe dzz 3 -0.373694 1 Xe s 38882 38883 Vector 29 Occ=0.000000D+00 E= 1.926038D-01 38884 MO Center= 1.1D-13, -2.9D-14, 2.0D-13, r^2= 5.0D+00 38885 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38886 ----- ------------ --------------- ----- ------------ --------------- 38887 21 -1.211117 1 Xe pz 18 1.102894 1 Xe pz 38888 19 -0.547383 1 Xe px 16 0.498470 1 Xe px 38889 15 0.436929 1 Xe pz 13 0.197476 1 Xe px 38890 12 0.183416 1 Xe pz 20 0.158963 1 Xe py 38891 38892 Vector 30 Occ=0.000000D+00 E= 1.926038D-01 38893 MO Center= 3.5D-14, -4.9D-14, -1.3D-14, r^2= 5.0D+00 38894 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38895 ----- ------------ --------------- ----- ------------ --------------- 38896 20 -1.121741 1 Xe py 17 1.021505 1 Xe py 38897 19 0.598942 1 Xe px 16 -0.545422 1 Xe px 38898 21 -0.417933 1 Xe pz 14 0.404685 1 Xe py 38899 18 0.380588 1 Xe pz 13 -0.216077 1 Xe px 38900 11 0.169880 1 Xe py 15 0.150776 1 Xe pz 38901 38902 Vector 31 Occ=0.000000D+00 E= 1.926038D-01 38903 MO Center= -2.5D-14, -3.4D-14, -6.3D-15, r^2= 5.0D+00 38904 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38905 ----- ------------ --------------- ----- ------------ --------------- 38906 19 -1.064586 1 Xe px 16 0.969457 1 Xe px 38907 20 -0.712832 1 Xe py 17 0.649135 1 Xe py 38908 21 0.387594 1 Xe pz 13 0.384065 1 Xe px 38909 18 -0.352959 1 Xe pz 14 0.257165 1 Xe py 38910 10 0.161224 1 Xe px 38911 38912 Vector 32 Occ=0.000000D+00 E= 2.536986D-01 38913 MO Center= 1.2D-15, -1.9D-16, -2.2D-15, r^2= 1.9D+00 38914 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38915 ----- ------------ --------------- ----- ------------ --------------- 38916 38 1.660595 1 Xe dyz 36 -0.633284 1 Xe dxz 38917 32 0.558010 1 Xe dyz 30 -0.212802 1 Xe dxz 38918 34 0.211318 1 Xe dxx 26 -0.198340 1 Xe dyz 38919 38920 Vector 33 Occ=0.000000D+00 E= 2.536986D-01 38921 MO Center= -5.0D-15, 1.8D-14, 9.0D-15, r^2= 1.9D+00 38922 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38923 ----- ------------ --------------- ----- ------------ --------------- 38924 37 0.983722 1 Xe dyy 39 -0.803981 1 Xe dzz 38925 31 0.330560 1 Xe dyy 33 -0.270162 1 Xe dzz 38926 34 -0.179741 1 Xe dxx 38927 38928 Vector 34 Occ=0.000000D+00 E= 2.536986D-01 38929 MO Center= 8.7D-15, -2.9D-15, -3.1D-15, r^2= 1.9D+00 38930 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38931 ----- ------------ --------------- ----- ------------ --------------- 38932 34 0.860594 1 Xe dxx 36 -0.606464 1 Xe dxz 38933 38 -0.594765 1 Xe dyz 35 0.555182 1 Xe dxy 38934 39 -0.545370 1 Xe dzz 37 -0.315224 1 Xe dyy 38935 28 0.289185 1 Xe dxx 30 -0.203790 1 Xe dxz 38936 32 -0.199859 1 Xe dyz 29 0.186558 1 Xe dxy 38937 38938 Vector 35 Occ=0.000000D+00 E= 2.536986D-01 38939 MO Center= -4.5D-16, 1.0D-14, 5.2D-15, r^2= 1.9D+00 38940 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38941 ----- ------------ --------------- ----- ------------ --------------- 38942 35 1.601967 1 Xe dxy 36 0.807114 1 Xe dxz 38943 29 0.538309 1 Xe dxy 30 0.271214 1 Xe dxz 38944 38 0.238638 1 Xe dyz 23 -0.191337 1 Xe dxy 38945 38946 Vector 36 Occ=0.000000D+00 E= 2.536986D-01 38947 MO Center= -2.6D-14, -1.3D-15, 3.1D-16, r^2= 1.9D+00 38948 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38949 ----- ------------ --------------- ----- ------------ --------------- 38950 36 1.370441 1 Xe dxz 35 -0.644025 1 Xe dxy 38951 34 0.524278 1 Xe dxx 30 0.460509 1 Xe dxz 38952 39 -0.377198 1 Xe dzz 38 0.366293 1 Xe dyz 38953 29 -0.216412 1 Xe dxy 28 0.176173 1 Xe dxx 38954 24 -0.163684 1 Xe dxz 38955 38956 Vector 37 Occ=0.000000D+00 E= 1.142632D+00 38957 MO Center= 1.3D-15, -1.6D-15, 9.9D-16, r^2= 2.7D+00 38958 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38959 ----- ------------ --------------- ----- ------------ --------------- 38960 6 5.715173 1 Xe s 34 -2.753135 1 Xe dxx 38961 37 -2.753135 1 Xe dyy 39 -2.753135 1 Xe dzz 38962 28 1.687378 1 Xe dxx 31 1.687378 1 Xe dyy 38963 33 1.687378 1 Xe dzz 4 1.610781 1 Xe s 38964 5 -1.590065 1 Xe s 38965 38966 38967 Task times cpu: 2.6s wall: 2.6s 38968 38969 38970 NWChem Input Module 38971 ------------------- 38972 38973 38974 38975 NWChem DFT Module 38976 ----------------- 38977 38978 38979 38980 38981 Summary of "ao basis" -> "ao basis" (cartesian) 38982 ------------------------------------------------------------------------------ 38983 Tag Description Shells Functions and Types 38984 ---------------- ------------------------------ ------ --------------------- 38985 Xe user specified 14 39 6s5p3d 38986 38987 38988 int_init: cando_txs set to always be F 38989 Caching 1-el integrals 38990 38991 General Information 38992 ------------------- 38993 SCF calculation type: DFT 38994 Wavefunction type: closed shell. 38995 No. of atoms : 1 38996 No. of electrons : 54 38997 Alpha electrons : 27 38998 Beta electrons : 27 38999 Charge : 0 39000 Spin multiplicity: 1 39001 Use of symmetry is: off; symmetry adaption is: off 39002 Maximum number of iterations: 30 39003 This is a Direct SCF calculation. 39004 AO basis - number of functions: 39 39005 number of shells: 14 39006 Convergence on energy requested: 1.00D-06 39007 Convergence on density requested: 1.00D-05 39008 Convergence on gradient requested: 5.00D-04 39009 39010 XC Information 39011 -------------- 39012 Slater Exchange Functional 1.000 local 39013 VWN V Correlation Functional 1.000 local 39014 39015 Range-Separation Parameters 39016 --------------------------- 39017 Alpha : 0.43 39018 Beta : 0.57 39019 Gamma : 0.25 39020 Short-Range HF : F 39021 39022 Grid Information 39023 ---------------- 39024 Grid used for XC integration: medium 39025 Radial quadrature: Mura-Knowles 39026 Angular quadrature: Lebedev. 39027 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 39028 --- ---------- --------- --------- --------- 39029 Xe 1.40 123 6.0 590 39030 Grid pruning is: on 39031 Number of quadrature shells: 123 39032 Spatial weights used: Erf1 39033 39034 Convergence Information 39035 ----------------------- 39036 Convergence aids based upon iterative change in 39037 total energy or number of iterations. 39038 Levelshifting, if invoked, occurs when the 39039 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 39040 DIIS, if invoked, will attempt to extrapolate 39041 using up to (NFOCK): 10 stored Fock matrices. 39042 39043 Damping( 0%) Levelshifting(0.5) DIIS 39044 --------------- ------------------- --------------- 39045 dE on: start ASAP start 39046 dE off: 2 iters 30 iters 30 iters 39047 39048 39049 Screening Tolerance Information 39050 ------------------------------- 39051 Density screening/tol_rho: 1.00D-10 39052 AO Gaussian exp screening on grid/accAOfunc: 14 39053 CD Gaussian exp screening on grid/accCDfunc: 20 39054 XC Gaussian exp screening on grid/accXCfunc: 20 39055 Schwarz screening/accCoul: 1.00D-08 39056 39057 ================================== 39058 === Current Density Functional === 39059 ================================== 39060 39061 1.00000000 Hartree-Fock Exchange 39062 1.00000000 M11 (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) 39063 39064 Range-Separation Parameters 39065 --------------------------- 39066 Alpha : 0.43 39067 Beta : 0.57 39068 Gamma : 0.25 39069 Short-Range HF : F 39070 39071 Superposition of Atomic Density Guess 39072 ------------------------------------- 39073 39074 Sum of atomic energies: -7231.25406038 39075 39076 Non-variational initial energy 39077 ------------------------------ 39078 39079 Total energy = -7231.254059 39080 1-e energy = -9930.471514 39081 2-e energy = 2699.217456 39082 HOMO = -0.458186 39083 LUMO = 0.296206 39084 39085 Time after variat. SCF: 261.2 39086 Time prior to 1st pass: 261.2 39087 39088 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 39089 Record size in doubles = 12289 No. of grid_pts per rec = 3070 39090 Max. records in memory = 8 Max. recs in file = 253312716 39091 39092 39093 Memory utilization after 1st SCF pass: 39094 Heap Space remaining (MW): 13.01 13008256 39095 Stack Space remaining (MW): 13.11 13106904 39096 39097 convergence iter energy DeltaE RMS-Dens Diis-err time 39098 ---------------- ----- ----------------- --------- --------- --------- ------ 39099 d= 0,ls=0.0,diis 1 -7233.2993823065 -7.23D+03 2.05D-02 8.92D+00 261.5 39100 d= 0,ls=0.0,diis 2 -7233.3126262317 -1.32D-02 2.20D-03 1.43D-03 261.8 39101 d= 0,ls=0.0,diis 3 -7233.3126713894 -4.52D-05 4.15D-04 3.21D-05 262.1 39102 d= 0,ls=0.0,diis 4 -7233.3126738173 -2.43D-06 5.87D-05 1.97D-06 262.4 39103 d= 0,ls=0.0,diis 5 -7233.3126739944 -1.77D-07 5.77D-06 3.55D-09 262.7 39104 39105 39106 Total DFT energy = -7233.312673994409 39107 One electron energy = -9931.129518930555 39108 Coulomb energy = 2878.691655582038 39109 Exchange-Corr. energy = -180.874810645891 39110 Nuclear repulsion energy = 0.000000000000 39111 39112 Numeric. integr. density = 54.000000032536 39113 39114 Total iterative time = 1.4s 39115 39116 39117 39118 DFT Final Molecular Orbital Analysis 39119 ------------------------------------ 39120 39121 Vector 17 Occ=2.000000D+00 E=-5.445274D+00 39122 MO Center= -4.0D-17, -3.9D-16, 7.7D-16, r^2= 1.9D-01 39123 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39124 ----- ------------ --------------- ----- ------------ --------------- 39125 15 1.061816 1 Xe pz 12 0.654465 1 Xe pz 39126 14 0.450814 1 Xe py 11 0.277866 1 Xe py 39127 13 -0.272856 1 Xe px 9 -0.192256 1 Xe pz 39128 10 -0.168178 1 Xe px 39129 39130 Vector 18 Occ=2.000000D+00 E=-5.445274D+00 39131 MO Center= -3.1D-17, 9.8D-17, -4.8D-16, r^2= 1.9D-01 39132 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39133 ----- ------------ --------------- ----- ------------ --------------- 39134 13 1.152076 1 Xe px 10 0.710098 1 Xe px 39135 15 0.274279 1 Xe pz 7 -0.208598 1 Xe px 39136 12 0.169056 1 Xe pz 39137 39138 Vector 19 Occ=2.000000D+00 E=-2.552031D+00 39139 MO Center= 3.4D-18, 1.7D-16, -4.2D-16, r^2= 2.5D-01 39140 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39141 ----- ------------ --------------- ----- ------------ --------------- 39142 33 1.061527 1 Xe dzz 28 -0.647080 1 Xe dxx 39143 27 -0.423328 1 Xe dzz 31 -0.414447 1 Xe dyy 39144 22 0.258050 1 Xe dxx 29 -0.170374 1 Xe dxy 39145 25 0.165278 1 Xe dyy 39146 39147 Vector 20 Occ=2.000000D+00 E=-2.552031D+00 39148 MO Center= 7.3D-17, 3.6D-17, 9.8D-18, r^2= 2.5D-01 39149 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39150 ----- ------------ --------------- ----- ------------ --------------- 39151 29 1.756126 1 Xe dxy 23 -0.700328 1 Xe dxy 39152 32 0.590698 1 Xe dyz 26 -0.235566 1 Xe dyz 39153 39154 Vector 21 Occ=2.000000D+00 E=-2.552031D+00 39155 MO Center= -9.7D-17, -3.8D-16, 1.1D-16, r^2= 2.5D-01 39156 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39157 ----- ------------ --------------- ----- ------------ --------------- 39158 32 1.682569 1 Xe dyz 26 -0.670994 1 Xe dyz 39159 29 -0.573575 1 Xe dxy 31 0.272907 1 Xe dyy 39160 28 -0.266382 1 Xe dxx 23 0.228737 1 Xe dxy 39161 30 0.165084 1 Xe dxz 39162 39163 Vector 22 Occ=2.000000D+00 E=-2.552031D+00 39164 MO Center= 1.9D-18, -3.6D-18, -6.6D-17, r^2= 2.5D-01 39165 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39166 ----- ------------ --------------- ----- ------------ --------------- 39167 31 0.934746 1 Xe dyy 28 -0.801020 1 Xe dxx 39168 32 -0.526494 1 Xe dyz 25 -0.372769 1 Xe dyy 39169 22 0.319440 1 Xe dxx 30 0.317547 1 Xe dxz 39170 26 0.209961 1 Xe dyz 29 0.183510 1 Xe dxy 39171 39172 Vector 23 Occ=2.000000D+00 E=-2.552031D+00 39173 MO Center= 3.2D-16, -3.9D-18, 4.9D-16, r^2= 2.5D-01 39174 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39175 ----- ------------ --------------- ----- ------------ --------------- 39176 30 1.828767 1 Xe dxz 24 -0.729297 1 Xe dxz 39177 31 -0.190981 1 Xe dyy 28 0.155936 1 Xe dxx 39178 39179 Vector 24 Occ=2.000000D+00 E=-8.733257D-01 39180 MO Center= 1.5D-17, 1.6D-15, -1.0D-16, r^2= 1.2D+00 39181 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39182 ----- ------------ --------------- ----- ------------ --------------- 39183 4 0.720401 1 Xe s 5 0.635367 1 Xe s 39184 6 -0.473062 1 Xe s 3 -0.293682 1 Xe s 39185 39186 Vector 25 Occ=2.000000D+00 E=-4.426989D-01 39187 MO Center= 1.5D-15, -1.1D-15, 1.1D-16, r^2= 1.7D+00 39188 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39189 ----- ------------ --------------- ----- ------------ --------------- 39190 17 0.725484 1 Xe py 18 0.511609 1 Xe pz 39191 14 0.434454 1 Xe py 16 -0.334798 1 Xe px 39192 15 0.306376 1 Xe pz 13 -0.200493 1 Xe px 39193 11 0.196940 1 Xe py 20 0.175680 1 Xe py 39194 39195 Vector 26 Occ=2.000000D+00 E=-4.426989D-01 39196 MO Center= -1.5D-14, 3.9D-15, -1.1D-14, r^2= 1.7D+00 39197 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39198 ----- ------------ --------------- ----- ------------ --------------- 39199 18 -0.643608 1 Xe pz 17 0.609764 1 Xe py 39200 15 -0.385423 1 Xe pz 14 0.365156 1 Xe py 39201 16 0.337811 1 Xe px 13 0.202297 1 Xe px 39202 12 -0.174714 1 Xe pz 11 0.165527 1 Xe py 39203 21 -0.155854 1 Xe pz 39204 39205 Vector 27 Occ=2.000000D+00 E=-4.426989D-01 39206 MO Center= 2.7D-16, 1.4D-14, -9.5D-16, r^2= 1.7D+00 39207 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39208 ----- ------------ --------------- ----- ------------ --------------- 39209 16 0.820947 1 Xe px 13 0.491622 1 Xe px 39210 18 0.473482 1 Xe pz 15 0.283543 1 Xe pz 39211 10 0.222854 1 Xe px 19 0.198797 1 Xe px 39212 39213 Vector 28 Occ=0.000000D+00 E= 2.648032D-01 39214 MO Center= 2.7D-14, 1.8D-14, 1.0D-14, r^2= 4.2D+00 39215 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39216 ----- ------------ --------------- ----- ------------ --------------- 39217 6 4.935283 1 Xe s 5 1.724982 1 Xe s 39218 34 -1.229100 1 Xe dxx 37 -1.229100 1 Xe dyy 39219 39 -1.229100 1 Xe dzz 4 0.818461 1 Xe s 39220 28 0.698150 1 Xe dxx 31 0.698150 1 Xe dyy 39221 33 0.698150 1 Xe dzz 3 -0.398869 1 Xe s 39222 39223 Vector 29 Occ=0.000000D+00 E= 2.971688D-01 39224 MO Center= 2.2D-14, -1.6D-14, 2.6D-14, r^2= 5.0D+00 39225 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39226 ----- ------------ --------------- ----- ------------ --------------- 39227 20 1.299789 1 Xe py 17 -1.174694 1 Xe py 39228 14 -0.475848 1 Xe py 21 -0.305257 1 Xe pz 39229 18 0.275879 1 Xe pz 11 -0.204385 1 Xe py 39230 39231 Vector 30 Occ=0.000000D+00 E= 2.971688D-01 39232 MO Center= 6.9D-17, -2.5D-15, -7.1D-16, r^2= 5.0D+00 39233 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39234 ----- ------------ --------------- ----- ------------ --------------- 39235 21 1.153669 1 Xe pz 18 -1.042637 1 Xe pz 39236 19 -0.599704 1 Xe px 16 0.541987 1 Xe px 39237 15 -0.422354 1 Xe pz 20 0.326006 1 Xe py 39238 17 -0.294630 1 Xe py 13 0.219550 1 Xe px 39239 12 -0.181408 1 Xe pz 39240 39241 Vector 31 Occ=0.000000D+00 E= 2.971688D-01 39242 MO Center= -2.8D-14, -6.2D-15, -1.2D-14, r^2= 5.0D+00 39243 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39244 ----- ------------ --------------- ----- ------------ --------------- 39245 19 1.192891 1 Xe px 16 -1.078084 1 Xe px 39246 21 0.610527 1 Xe pz 18 -0.551768 1 Xe pz 39247 13 -0.436713 1 Xe px 15 -0.223512 1 Xe pz 39248 10 -0.187575 1 Xe px 39249 39250 Vector 32 Occ=0.000000D+00 E= 4.077628D-01 39251 MO Center= -1.3D-14, -1.0D-14, -9.9D-15, r^2= 1.9D+00 39252 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39253 ----- ------------ --------------- ----- ------------ --------------- 39254 35 1.460383 1 Xe dxy 38 1.081323 1 Xe dyz 39255 29 0.502344 1 Xe dxy 32 0.371955 1 Xe dyz 39256 23 -0.178533 1 Xe dxy 39257 39258 Vector 33 Occ=0.000000D+00 E= 4.077628D-01 39259 MO Center= 1.1D-15, 2.0D-15, -1.4D-15, r^2= 1.9D+00 39260 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39261 ----- ------------ --------------- ----- ------------ --------------- 39262 38 1.450481 1 Xe dyz 35 -1.066279 1 Xe dxy 39263 32 0.498938 1 Xe dyz 29 -0.366780 1 Xe dxy 39264 36 0.251379 1 Xe dxz 26 -0.177323 1 Xe dyz 39265 39266 Vector 34 Occ=0.000000D+00 E= 4.077628D-01 39267 MO Center= -9.6D-16, 7.8D-17, -4.5D-16, r^2= 1.9D+00 39268 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39269 ----- ------------ --------------- ----- ------------ --------------- 39270 36 1.799676 1 Xe dxz 30 0.619055 1 Xe dxz 39271 24 -0.220012 1 Xe dxz 35 0.185310 1 Xe dxy 39272 38 -0.175672 1 Xe dyz 39273 39274 Vector 35 Occ=0.000000D+00 E= 4.077628D-01 39275 MO Center= 4.7D-15, -2.1D-15, 6.2D-16, r^2= 1.9D+00 39276 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39277 ----- ------------ --------------- ----- ------------ --------------- 39278 34 1.044834 1 Xe dxx 37 -0.607522 1 Xe dyy 39279 39 -0.437312 1 Xe dzz 28 0.359403 1 Xe dxx 39280 31 -0.208976 1 Xe dyy 33 -0.150427 1 Xe dzz 39281 39282 Vector 36 Occ=0.000000D+00 E= 4.077628D-01 39283 MO Center= -1.3D-16, -2.3D-15, -8.8D-17, r^2= 1.9D+00 39284 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39285 ----- ------------ --------------- ----- ------------ --------------- 39286 39 0.953992 1 Xe dzz 37 -0.855714 1 Xe dyy 39287 33 0.328155 1 Xe dzz 31 -0.294350 1 Xe dyy 39288 39289 Vector 37 Occ=0.000000D+00 E= 1.231936D+00 39290 MO Center= 3.0D-17, 1.3D-15, -3.6D-16, r^2= 2.8D+00 39291 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39292 ----- ------------ --------------- ----- ------------ --------------- 39293 6 5.891104 1 Xe s 34 -2.781936 1 Xe dxx 39294 37 -2.781936 1 Xe dyy 39 -2.781936 1 Xe dzz 39295 28 1.612920 1 Xe dxx 31 1.612920 1 Xe dyy 39296 33 1.612920 1 Xe dzz 4 1.444361 1 Xe s 39297 5 -1.419677 1 Xe s 2 -0.151929 1 Xe s 39298 39299 39300 Task times cpu: 1.6s wall: 1.7s 39301 39302 39303 NWChem Input Module 39304 ------------------- 39305 39306 39307 39308 NWChem DFT Module 39309 ----------------- 39310 39311 39312 39313 39314 Summary of "ao basis" -> "ao basis" (cartesian) 39315 ------------------------------------------------------------------------------ 39316 Tag Description Shells Functions and Types 39317 ---------------- ------------------------------ ------ --------------------- 39318 Xe user specified 14 39 6s5p3d 39319 39320 39321 Caching 1-el integrals 39322 39323 General Information 39324 ------------------- 39325 SCF calculation type: DFT 39326 Wavefunction type: closed shell. 39327 No. of atoms : 1 39328 No. of electrons : 54 39329 Alpha electrons : 27 39330 Beta electrons : 27 39331 Charge : 0 39332 Spin multiplicity: 1 39333 Use of symmetry is: off; symmetry adaption is: off 39334 Maximum number of iterations: 30 39335 AO basis - number of functions: 39 39336 number of shells: 14 39337 Convergence on energy requested: 1.00D-06 39338 Convergence on density requested: 1.00D-05 39339 Convergence on gradient requested: 5.00D-04 39340 39341 XC Information 39342 -------------- 39343 Slater Exchange Functional 1.000 local 39344 VWN V Correlation Functional 1.000 local 39345 39346 Grid Information 39347 ---------------- 39348 Grid used for XC integration: medium 39349 Radial quadrature: Mura-Knowles 39350 Angular quadrature: Lebedev. 39351 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 39352 --- ---------- --------- --------- --------- 39353 Xe 1.40 123 6.0 590 39354 Grid pruning is: on 39355 Number of quadrature shells: 123 39356 Spatial weights used: Erf1 39357 39358 Convergence Information 39359 ----------------------- 39360 Convergence aids based upon iterative change in 39361 total energy or number of iterations. 39362 Levelshifting, if invoked, occurs when the 39363 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 39364 DIIS, if invoked, will attempt to extrapolate 39365 using up to (NFOCK): 10 stored Fock matrices. 39366 39367 Damping( 0%) Levelshifting(0.5) DIIS 39368 --------------- ------------------- --------------- 39369 dE on: start ASAP start 39370 dE off: 2 iters 30 iters 30 iters 39371 39372 39373 Screening Tolerance Information 39374 ------------------------------- 39375 Density screening/tol_rho: 1.00D-10 39376 AO Gaussian exp screening on grid/accAOfunc: 14 39377 CD Gaussian exp screening on grid/accCDfunc: 20 39378 XC Gaussian exp screening on grid/accXCfunc: 20 39379 Schwarz screening/accCoul: 1.00D-08 39380 39381 ================================== 39382 === Current Density Functional === 39383 ================================== 39384 39385 1.00000000 S12g (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) 39386 GRIMME D3 Correction type 39387 1.00000000 C6 coefficient 39388 0.84432515 C8 coefficient 39389 1.17755954 Cr,6 coefficient 39390 1.00000000 Cr,8 coefficient 39391 14.00000000 Alpha damping parameter 39392 39393 Superposition of Atomic Density Guess 39394 ------------------------------------- 39395 39396 Sum of atomic energies: -7231.25406038 39397 39398 Non-variational initial energy 39399 ------------------------------ 39400 39401 Total energy = -7231.254059 39402 1-e energy = -9930.471514 39403 2-e energy = 2699.217456 39404 HOMO = -0.458186 39405 LUMO = 0.296206 39406 39407 Time after variat. SCF: 263.1 39408 Time prior to 1st pass: 263.1 39409 39410 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 39411 Record size in doubles = 12289 No. of grid_pts per rec = 3070 39412 Max. records in memory = 8 Max. recs in file = 253312716 39413 39414 39415 Memory utilization after 1st SCF pass: 39416 Heap Space remaining (MW): 13.00 13002926 39417 Stack Space remaining (MW): 13.11 13106904 39418 39419 convergence iter energy DeltaE RMS-Dens Diis-err time 39420 ---------------- ----- ----------------- --------- --------- --------- ------ 39421 d= 0,ls=0.0,diis 1 -7234.9948534316 -7.23D+03 1.53D-02 2.99D+00 263.4 39422 d= 0,ls=0.0,diis 2 -7234.9991250277 -4.27D-03 6.07D-03 4.12D-03 263.8 39423 d= 0,ls=0.0,diis 3 -7234.9993811536 -2.56D-04 2.63D-03 2.23D-03 264.1 39424 d= 0,ls=0.0,diis 4 -7234.9997258188 -3.45D-04 6.89D-06 1.13D-08 264.4 39425 d= 0,ls=0.0,diis 5 -7234.9997258200 -1.23D-09 1.55D-06 5.74D-10 264.8 39426 39427 39428 Total DFT energy = -7234.999725820046 39429 One electron energy = -9932.133495696558 39430 Coulomb energy = 2879.753813565856 39431 Exchange-Corr. energy = -182.620043689344 39432 Nuclear repulsion energy = 0.000000000000 39433 39434 Numeric. integr. density = 54.000000035127 39435 39436 Total iterative time = 1.7s 39437 39438 39439 39440 DFT Final Molecular Orbital Analysis 39441 ------------------------------------ 39442 39443 Vector 17 Occ=2.000000D+00 E=-5.128756D+00 39444 MO Center= -8.6D-17, 1.1D-19, -7.1D-16, r^2= 1.9D-01 39445 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39446 ----- ------------ --------------- ----- ------------ --------------- 39447 15 1.026071 1 Xe pz 12 0.630640 1 Xe pz 39448 14 -0.469649 1 Xe py 13 0.380316 1 Xe px 39449 11 -0.288654 1 Xe py 10 0.233749 1 Xe px 39450 9 -0.184942 1 Xe pz 39451 39452 Vector 18 Occ=2.000000D+00 E=-5.128756D+00 39453 MO Center= 1.3D-17, -6.0D-17, -2.4D-16, r^2= 1.9D-01 39454 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39455 ----- ------------ --------------- ----- ------------ --------------- 39456 13 1.125665 1 Xe px 10 0.691852 1 Xe px 39457 15 -0.310183 1 Xe pz 14 0.233875 1 Xe py 39458 7 -0.202893 1 Xe px 12 -0.190643 1 Xe pz 39459 39460 Vector 19 Occ=2.000000D+00 E=-2.325573D+00 39461 MO Center= 2.5D-16, -3.8D-16, -8.4D-17, r^2= 2.5D-01 39462 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39463 ----- ------------ --------------- ----- ------------ --------------- 39464 31 1.042180 1 Xe dyy 33 -0.711460 1 Xe dzz 39465 25 -0.416726 1 Xe dyy 28 -0.330720 1 Xe dxx 39466 27 0.284484 1 Xe dzz 32 -0.269653 1 Xe dyz 39467 39468 Vector 20 Occ=2.000000D+00 E=-2.325573D+00 39469 MO Center= -4.4D-16, -1.4D-16, 1.9D-16, r^2= 2.5D-01 39470 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39471 ----- ------------ --------------- ----- ------------ --------------- 39472 28 1.023272 1 Xe dxx 33 -0.798328 1 Xe dzz 39473 22 -0.409166 1 Xe dxx 27 0.319220 1 Xe dzz 39474 31 -0.224944 1 Xe dyy 39475 39476 Vector 21 Occ=2.000000D+00 E=-2.325573D+00 39477 MO Center= 1.1D-17, 3.6D-17, 1.9D-16, r^2= 2.5D-01 39478 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39479 ----- ------------ --------------- ----- ------------ --------------- 39480 30 1.732578 1 Xe dxz 24 -0.692788 1 Xe dxz 39481 32 0.647774 1 Xe dyz 26 -0.259019 1 Xe dyz 39482 29 0.251272 1 Xe dxy 39483 39484 Vector 22 Occ=2.000000D+00 E=-2.325573D+00 39485 MO Center= -2.0D-17, -2.7D-16, -1.3D-17, r^2= 2.5D-01 39486 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39487 ----- ------------ --------------- ----- ------------ --------------- 39488 32 1.396188 1 Xe dyz 29 1.001569 1 Xe dxy 39489 30 -0.676658 1 Xe dxz 26 -0.558280 1 Xe dyz 39490 23 -0.400487 1 Xe dxy 24 0.270568 1 Xe dxz 39491 31 0.158279 1 Xe dyy 39492 39493 Vector 23 Occ=2.000000D+00 E=-2.325573D+00 39494 MO Center= 7.0D-17, -7.1D-17, -3.1D-17, r^2= 2.5D-01 39495 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39496 ----- ------------ --------------- ----- ------------ --------------- 39497 29 1.549402 1 Xe dxy 32 -1.022294 1 Xe dyz 39498 23 -0.619544 1 Xe dxy 26 0.408775 1 Xe dyz 39499 30 0.155312 1 Xe dxz 39500 39501 Vector 24 Occ=2.000000D+00 E=-6.641500D-01 39502 MO Center= 6.4D-16, 3.8D-16, 9.2D-16, r^2= 1.2D+00 39503 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39504 ----- ------------ --------------- ----- ------------ --------------- 39505 5 0.697938 1 Xe s 4 0.616132 1 Xe s 39506 6 -0.415958 1 Xe s 3 -0.284862 1 Xe s 39507 39508 Vector 25 Occ=2.000000D+00 E=-3.058397D-01 39509 MO Center= -5.5D-16, 2.2D-16, -2.0D-15, r^2= 1.7D+00 39510 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39511 ----- ------------ --------------- ----- ------------ --------------- 39512 16 0.852789 1 Xe px 13 0.505526 1 Xe px 39513 17 0.386620 1 Xe py 14 0.229185 1 Xe py 39514 10 0.227938 1 Xe px 19 0.216392 1 Xe px 39515 39516 Vector 26 Occ=2.000000D+00 E=-3.058397D-01 39517 MO Center= 1.2D-15, -3.4D-15, -7.0D-16, r^2= 1.7D+00 39518 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39519 ----- ------------ --------------- ----- ------------ --------------- 39520 17 0.827813 1 Xe py 14 0.490720 1 Xe py 39521 16 -0.396935 1 Xe px 13 -0.235300 1 Xe px 39522 11 0.221262 1 Xe py 20 0.210054 1 Xe py 39523 18 -0.204941 1 Xe pz 39524 39525 Vector 27 Occ=2.000000D+00 E=-3.058397D-01 39526 MO Center= -1.1D-18, 2.0D-15, 2.3D-16, r^2= 1.7D+00 39527 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39528 ----- ------------ --------------- ----- ------------ --------------- 39529 18 0.913632 1 Xe pz 15 0.541594 1 Xe pz 39530 12 0.244200 1 Xe pz 21 0.231831 1 Xe pz 39531 17 0.223792 1 Xe py 39532 39533 Vector 28 Occ=0.000000D+00 E= 1.475512D-01 39534 MO Center= 6.3D-14, -4.3D-14, 2.4D-13, r^2= 4.2D+00 39535 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39536 ----- ------------ --------------- ----- ------------ --------------- 39537 6 4.953365 1 Xe s 5 1.737417 1 Xe s 39538 34 -1.231554 1 Xe dxx 37 -1.231554 1 Xe dyy 39539 39 -1.231554 1 Xe dzz 4 0.742892 1 Xe s 39540 28 0.667059 1 Xe dxx 31 0.667059 1 Xe dyy 39541 33 0.667059 1 Xe dzz 3 -0.387688 1 Xe s 39542 39543 Vector 29 Occ=0.000000D+00 E= 1.851118D-01 39544 MO Center= 3.3D-14, -7.1D-14, -1.6D-13, r^2= 5.0D+00 39545 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39546 ----- ------------ --------------- ----- ------------ --------------- 39547 21 -1.178657 1 Xe pz 18 1.071999 1 Xe pz 39548 20 -0.577334 1 Xe py 17 0.525090 1 Xe py 39549 15 0.431208 1 Xe pz 19 0.264827 1 Xe px 39550 16 -0.240863 1 Xe px 14 0.211216 1 Xe py 39551 12 0.184342 1 Xe pz 39552 39553 Vector 30 Occ=0.000000D+00 E= 1.851118D-01 39554 MO Center= -3.8D-14, 1.3D-13, -8.4D-14, r^2= 5.0D+00 39555 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39556 ----- ------------ --------------- ----- ------------ --------------- 39557 20 -1.127589 1 Xe py 17 1.025552 1 Xe py 39558 21 0.631100 1 Xe pz 18 -0.573991 1 Xe pz 39559 14 0.412525 1 Xe py 19 0.350623 1 Xe px 39560 16 -0.318895 1 Xe px 15 -0.230886 1 Xe pz 39561 11 0.176355 1 Xe py 39562 39563 Vector 31 Occ=0.000000D+00 E= 1.851118D-01 39564 MO Center= -7.8D-14, 3.1D-16, -5.2D-15, r^2= 5.0D+00 39565 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39566 ----- ------------ --------------- ----- ------------ --------------- 39567 19 -1.264757 1 Xe px 16 1.150308 1 Xe px 39568 13 0.462707 1 Xe px 20 -0.433484 1 Xe py 39569 17 0.394258 1 Xe py 10 0.197808 1 Xe px 39570 14 0.158589 1 Xe py 39571 39572 Vector 32 Occ=0.000000D+00 E= 2.640534D-01 39573 MO Center= 1.8D-14, 1.4D-14, 1.2D-14, r^2= 1.9D+00 39574 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39575 ----- ------------ --------------- ----- ------------ --------------- 39576 39 1.044129 1 Xe dzz 37 -0.572887 1 Xe dyy 39577 34 -0.471242 1 Xe dxx 33 0.352970 1 Xe dzz 39578 31 -0.193666 1 Xe dyy 28 -0.159304 1 Xe dxx 39579 39580 Vector 33 Occ=0.000000D+00 E= 2.640534D-01 39581 MO Center= -1.3D-14, -2.5D-14, 1.1D-14, r^2= 1.9D+00 39582 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39583 ----- ------------ --------------- ----- ------------ --------------- 39584 35 1.537346 1 Xe dxy 38 -0.906077 1 Xe dyz 39585 29 0.519703 1 Xe dxy 36 -0.330228 1 Xe dxz 39586 32 -0.306301 1 Xe dyz 23 -0.184692 1 Xe dxy 39587 39588 Vector 34 Occ=0.000000D+00 E= 2.640534D-01 39589 MO Center= 1.1D-14, -5.8D-15, -6.3D-15, r^2= 1.9D+00 39590 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39591 ----- ------------ --------------- ----- ------------ --------------- 39592 34 0.818427 1 Xe dxx 37 -0.736155 1 Xe dyy 39593 36 -0.693635 1 Xe dxz 35 -0.441030 1 Xe dxy 39594 38 -0.437983 1 Xe dyz 28 0.276671 1 Xe dxx 39595 31 -0.248859 1 Xe dyy 30 -0.234485 1 Xe dxz 39596 39597 Vector 35 Occ=0.000000D+00 E= 2.640534D-01 39598 MO Center= 3.4D-16, 1.4D-15, 5.1D-16, r^2= 1.9D+00 39599 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39600 ----- ------------ --------------- ----- ------------ --------------- 39601 36 1.502325 1 Xe dxz 30 0.507864 1 Xe dxz 39602 35 0.461921 1 Xe dxy 37 -0.446016 1 Xe dyy 39603 34 0.430124 1 Xe dxx 38 0.256452 1 Xe dyz 39604 24 -0.180485 1 Xe dxz 29 0.156153 1 Xe dxy 39605 31 -0.150776 1 Xe dyy 39606 39607 Vector 36 Occ=0.000000D+00 E= 2.640534D-01 39608 MO Center= 1.3D-15, 3.8D-16, -2.0D-15, r^2= 1.9D+00 39609 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39610 ----- ------------ --------------- ----- ------------ --------------- 39611 38 1.486316 1 Xe dyz 35 0.729750 1 Xe dxy 39612 36 -0.671736 1 Xe dxz 32 0.502452 1 Xe dyz 39613 29 0.246693 1 Xe dxy 30 -0.227082 1 Xe dxz 39614 26 -0.178561 1 Xe dyz 37 -0.179281 1 Xe dyy 39615 34 0.151230 1 Xe dxx 39616 39617 Vector 37 Occ=0.000000D+00 E= 1.128775D+00 39618 MO Center= -4.0D-16, -1.3D-16, -7.4D-16, r^2= 2.8D+00 39619 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39620 ----- ------------ --------------- ----- ------------ --------------- 39621 6 5.812196 1 Xe s 34 -2.739269 1 Xe dxx 39622 37 -2.739269 1 Xe dyy 39 -2.739269 1 Xe dzz 39623 28 1.483567 1 Xe dxx 31 1.483567 1 Xe dyy 39624 33 1.483567 1 Xe dzz 5 -1.338435 1 Xe s 39625 4 1.214066 1 Xe s 2 -0.154051 1 Xe s 39626 39627 39628 Task times cpu: 2.1s wall: 2.1s 39629 39630 39631 NWChem Input Module 39632 ------------------- 39633 39634 39635 39636 NWChem DFT Module 39637 ----------------- 39638 39639 39640 39641 39642 Summary of "ao basis" -> "ao basis" (cartesian) 39643 ------------------------------------------------------------------------------ 39644 Tag Description Shells Functions and Types 39645 ---------------- ------------------------------ ------ --------------------- 39646 Xe user specified 14 39 6s5p3d 39647 39648 39649 Caching 1-el integrals 39650 39651 General Information 39652 ------------------- 39653 SCF calculation type: DFT 39654 Wavefunction type: closed shell. 39655 No. of atoms : 1 39656 No. of electrons : 54 39657 Alpha electrons : 27 39658 Beta electrons : 27 39659 Charge : 0 39660 Spin multiplicity: 1 39661 Use of symmetry is: off; symmetry adaption is: off 39662 Maximum number of iterations: 30 39663 AO basis - number of functions: 39 39664 number of shells: 14 39665 Convergence on energy requested: 1.00D-06 39666 Convergence on density requested: 1.00D-05 39667 Convergence on gradient requested: 5.00D-04 39668 39669 XC Information 39670 -------------- 39671 Slater Exchange Functional 1.000 local 39672 VWN V Correlation Functional 1.000 local 39673 39674 Grid Information 39675 ---------------- 39676 Grid used for XC integration: medium 39677 Radial quadrature: Mura-Knowles 39678 Angular quadrature: Lebedev. 39679 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 39680 --- ---------- --------- --------- --------- 39681 Xe 1.40 123 6.0 590 39682 Grid pruning is: on 39683 Number of quadrature shells: 123 39684 Spatial weights used: Erf1 39685 39686 Convergence Information 39687 ----------------------- 39688 Convergence aids based upon iterative change in 39689 total energy or number of iterations. 39690 Levelshifting, if invoked, occurs when the 39691 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 39692 DIIS, if invoked, will attempt to extrapolate 39693 using up to (NFOCK): 10 stored Fock matrices. 39694 39695 Damping( 0%) Levelshifting(0.5) DIIS 39696 --------------- ------------------- --------------- 39697 dE on: start ASAP start 39698 dE off: 2 iters 30 iters 30 iters 39699 39700 39701 Screening Tolerance Information 39702 ------------------------------- 39703 Density screening/tol_rho: 1.00D-10 39704 AO Gaussian exp screening on grid/accAOfunc: 14 39705 CD Gaussian exp screening on grid/accCDfunc: 20 39706 XC Gaussian exp screening on grid/accXCfunc: 20 39707 Schwarz screening/accCoul: 1.00D-08 39708 39709 ================================== 39710 === Current Density Functional === 39711 ================================== 39712 39713 0.25000000 Hartree-Fock Exchange 39714 1.00000000 S12h (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) 39715 GRIMME D3 Correction type 39716 1.00000000 C6 coefficient 39717 0.37705816 C8 coefficient 39718 1.07735222 Cr,6 coefficient 39719 1.00000000 Cr,8 coefficient 39720 14.00000000 Alpha damping parameter 39721 39722 Superposition of Atomic Density Guess 39723 ------------------------------------- 39724 39725 Sum of atomic energies: -7231.25406038 39726 39727 Non-variational initial energy 39728 ------------------------------ 39729 39730 Total energy = -7231.254059 39731 1-e energy = -9930.471514 39732 2-e energy = 2699.217456 39733 HOMO = -0.458186 39734 LUMO = 0.296206 39735 39736 Time after variat. SCF: 265.2 39737 Time prior to 1st pass: 265.2 39738 39739 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 39740 Record size in doubles = 12289 No. of grid_pts per rec = 3070 39741 Max. records in memory = 8 Max. recs in file = 253312716 39742 39743 39744 Memory utilization after 1st SCF pass: 39745 Heap Space remaining (MW): 13.00 13002926 39746 Stack Space remaining (MW): 13.11 13106904 39747 39748 convergence iter energy DeltaE RMS-Dens Diis-err time 39749 ---------------- ----- ----------------- --------- --------- --------- ------ 39750 d= 0,ls=0.0,diis 1 -7234.1038307587 -7.23D+03 1.02D-02 1.23D+00 265.6 39751 d= 0,ls=0.0,diis 2 -7234.1061305881 -2.30D-03 2.79D-03 1.21D-03 265.9 39752 d= 0,ls=0.0,diis 3 -7234.1062559398 -1.25D-04 1.02D-03 4.00D-04 266.3 39753 d= 0,ls=0.0,diis 4 -7234.1063102566 -5.43D-05 1.53D-05 5.89D-08 266.7 39754 d= 0,ls=0.0,diis 5 -7234.1063102664 -9.75D-09 1.03D-06 1.35D-10 267.1 39755 39756 39757 Total DFT energy = -7234.106310266399 39758 One electron energy = -9931.751215251703 39759 Coulomb energy = 2879.368186481055 39760 Exchange-Corr. energy = -181.723281495752 39761 Nuclear repulsion energy = 0.000000000000 39762 39763 Numeric. integr. density = 54.000000035421 39764 39765 Total iterative time = 1.9s 39766 39767 39768 39769 DFT Final Molecular Orbital Analysis 39770 ------------------------------------ 39771 39772 Vector 17 Occ=2.000000D+00 E=-5.354810D+00 39773 MO Center= 3.5D-16, -1.3D-16, 9.8D-16, r^2= 1.9D-01 39774 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39775 ----- ------------ --------------- ----- ------------ --------------- 39776 14 0.855895 1 Xe py 15 -0.816253 1 Xe pz 39777 11 0.525663 1 Xe py 12 -0.501316 1 Xe pz 39778 8 -0.154105 1 Xe py 39779 39780 Vector 18 Occ=2.000000D+00 E=-5.354810D+00 39781 MO Center= 5.6D-16, 2.7D-16, -9.8D-17, r^2= 1.9D-01 39782 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39783 ----- ------------ --------------- ----- ------------ --------------- 39784 13 1.043042 1 Xe px 10 0.640603 1 Xe px 39785 14 -0.473526 1 Xe py 15 -0.323899 1 Xe pz 39786 11 -0.290824 1 Xe py 12 -0.198928 1 Xe pz 39787 7 -0.187801 1 Xe px 39788 39789 Vector 19 Occ=2.000000D+00 E=-2.442661D+00 39790 MO Center= 3.0D-16, 1.1D-16, -2.0D-16, r^2= 2.5D-01 39791 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39792 ----- ------------ --------------- ----- ------------ --------------- 39793 33 0.984463 1 Xe dzz 28 -0.802807 1 Xe dxx 39794 29 -0.438261 1 Xe dxy 27 -0.393397 1 Xe dzz 39795 22 0.320806 1 Xe dxx 31 -0.181656 1 Xe dyy 39796 23 0.175131 1 Xe dxy 39797 39798 Vector 20 Occ=2.000000D+00 E=-2.442661D+00 39799 MO Center= 1.7D-17, -1.4D-16, 3.4D-16, r^2= 2.5D-01 39800 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39801 ----- ------------ --------------- ----- ------------ --------------- 39802 32 1.683687 1 Xe dyz 30 0.683213 1 Xe dxz 39803 26 -0.672810 1 Xe dyz 24 -0.273016 1 Xe dxz 39804 31 -0.241026 1 Xe dyy 28 0.172783 1 Xe dxx 39805 39806 Vector 21 Occ=2.000000D+00 E=-2.442661D+00 39807 MO Center= -2.1D-18, -2.1D-16, 1.6D-16, r^2= 2.5D-01 39808 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39809 ----- ------------ --------------- ----- ------------ --------------- 39810 30 1.350277 1 Xe dxz 29 -0.832035 1 Xe dxy 39811 24 -0.539578 1 Xe dxz 31 0.541318 1 Xe dyy 39812 23 0.332486 1 Xe dxy 33 -0.308905 1 Xe dzz 39813 32 -0.297419 1 Xe dyz 28 -0.232413 1 Xe dxx 39814 25 -0.216314 1 Xe dyy 39815 39816 Vector 22 Occ=2.000000D+00 E=-2.442661D+00 39817 MO Center= -5.9D-16, -4.2D-16, -6.8D-16, r^2= 2.5D-01 39818 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39819 ----- ------------ --------------- ----- ------------ --------------- 39820 30 0.863050 1 Xe dxz 31 -0.844366 1 Xe dyy 39821 32 -0.730343 1 Xe dyz 28 0.554801 1 Xe dxx 39822 24 -0.344879 1 Xe dxz 25 0.337413 1 Xe dyy 39823 26 0.291849 1 Xe dyz 33 0.289565 1 Xe dzz 39824 22 -0.221701 1 Xe dxx 39825 39826 Vector 23 Occ=2.000000D+00 E=-2.442661D+00 39827 MO Center= -4.3D-16, 1.3D-16, 7.8D-17, r^2= 2.5D-01 39828 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39829 ----- ------------ --------------- ----- ------------ --------------- 39830 29 1.612758 1 Xe dxy 30 0.671596 1 Xe dxz 39831 23 -0.644467 1 Xe dxy 28 -0.356088 1 Xe dxx 39832 24 -0.268373 1 Xe dxz 31 0.256711 1 Xe dyy 39833 32 -0.178145 1 Xe dyz 39834 39835 Vector 24 Occ=2.000000D+00 E=-7.431232D-01 39836 MO Center= 9.6D-15, -3.9D-15, 1.1D-15, r^2= 1.2D+00 39837 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39838 ----- ------------ --------------- ----- ------------ --------------- 39839 5 0.695153 1 Xe s 4 0.589475 1 Xe s 39840 6 -0.442183 1 Xe s 3 -0.282125 1 Xe s 39841 39842 Vector 25 Occ=2.000000D+00 E=-3.512020D-01 39843 MO Center= 1.0D-14, -4.8D-15, -6.2D-15, r^2= 1.7D+00 39844 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39845 ----- ------------ --------------- ----- ------------ --------------- 39846 17 0.676854 1 Xe py 18 0.616397 1 Xe pz 39847 14 0.401813 1 Xe py 15 0.365923 1 Xe pz 39848 16 0.212204 1 Xe px 11 0.181039 1 Xe py 39849 20 0.172646 1 Xe py 12 0.164868 1 Xe pz 39850 21 0.157225 1 Xe pz 39851 39852 Vector 26 Occ=2.000000D+00 E=-3.512020D-01 39853 MO Center= 3.9D-15, -1.3D-15, -3.2D-16, r^2= 1.7D+00 39854 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39855 ----- ------------ --------------- ----- ------------ --------------- 39856 18 0.708882 1 Xe pz 17 -0.577702 1 Xe py 39857 15 0.420827 1 Xe pz 14 -0.342952 1 Xe py 39858 16 -0.216458 1 Xe px 12 0.189605 1 Xe pz 39859 21 0.180816 1 Xe pz 11 -0.154518 1 Xe py 39860 39861 Vector 27 Occ=2.000000D+00 E=-3.512020D-01 39862 MO Center= -2.9D-15, 1.7D-15, -1.7D-15, r^2= 1.7D+00 39863 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39864 ----- ------------ --------------- ----- ------------ --------------- 39865 16 0.889507 1 Xe px 13 0.528054 1 Xe px 39866 17 -0.302054 1 Xe py 10 0.237917 1 Xe px 39867 19 0.226888 1 Xe px 14 -0.179314 1 Xe py 39868 39869 Vector 28 Occ=0.000000D+00 E= 1.786172D-01 39870 MO Center= -2.0D-13, -3.6D-13, -5.6D-13, r^2= 4.2D+00 39871 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39872 ----- ------------ --------------- ----- ------------ --------------- 39873 6 4.991762 1 Xe s 5 1.738666 1 Xe s 39874 34 -1.250114 1 Xe dxx 37 -1.250114 1 Xe dyy 39875 39 -1.250114 1 Xe dzz 4 0.736481 1 Xe s 39876 28 0.668147 1 Xe dxx 31 0.668147 1 Xe dyy 39877 33 0.668147 1 Xe dzz 3 -0.388017 1 Xe s 39878 39879 Vector 29 Occ=0.000000D+00 E= 2.186182D-01 39880 MO Center= 1.5D-14, -1.5D-13, 1.9D-13, r^2= 5.0D+00 39881 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39882 ----- ------------ --------------- ----- ------------ --------------- 39883 21 -1.068488 1 Xe pz 18 0.972502 1 Xe pz 39884 20 0.804800 1 Xe py 17 -0.732502 1 Xe py 39885 15 0.391558 1 Xe pz 14 -0.294927 1 Xe py 39886 12 0.167251 1 Xe pz 39887 39888 Vector 30 Occ=0.000000D+00 E= 2.186182D-01 39889 MO Center= -1.0D-14, 4.9D-13, 3.6D-13, r^2= 5.0D+00 39890 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39891 ----- ------------ --------------- ----- ------------ --------------- 39892 20 -1.068504 1 Xe py 17 0.972517 1 Xe py 39893 21 -0.806112 1 Xe pz 18 0.733696 1 Xe pz 39894 14 0.391564 1 Xe py 15 0.295408 1 Xe pz 39895 11 0.167253 1 Xe py 39896 39897 Vector 31 Occ=0.000000D+00 E= 2.186182D-01 39898 MO Center= 2.1D-13, 1.3D-14, -3.2D-15, r^2= 5.0D+00 39899 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39900 ----- ------------ --------------- ----- ------------ --------------- 39901 19 -1.337418 1 Xe px 16 1.217274 1 Xe px 39902 13 0.490110 1 Xe px 10 0.209346 1 Xe px 39903 39904 Vector 32 Occ=0.000000D+00 E= 3.103898D-01 39905 MO Center= -2.9D-15, -7.0D-16, -2.4D-16, r^2= 1.9D+00 39906 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39907 ----- ------------ --------------- ----- ------------ --------------- 39908 36 1.775651 1 Xe dxz 30 0.602252 1 Xe dxz 39909 38 0.322536 1 Xe dyz 24 -0.213973 1 Xe dxz 39910 39911 Vector 33 Occ=0.000000D+00 E= 3.103898D-01 39912 MO Center= -1.7D-14, 6.6D-15, -1.5D-15, r^2= 1.9D+00 39913 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39914 ----- ------------ --------------- ----- ------------ --------------- 39915 35 1.251980 1 Xe dxy 39 0.700242 1 Xe dzz 39916 34 -0.582105 1 Xe dxx 29 0.424637 1 Xe dxy 39917 33 0.237503 1 Xe dzz 38 -0.225129 1 Xe dyz 39918 28 -0.197434 1 Xe dxx 23 -0.150868 1 Xe dxy 39919 39920 Vector 34 Occ=0.000000D+00 E= 3.103898D-01 39921 MO Center= -1.0D-15, -1.0D-14, 6.0D-15, r^2= 1.9D+00 39922 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39923 ----- ------------ --------------- ----- ------------ --------------- 39924 37 1.015355 1 Xe dyy 39 -0.541863 1 Xe dzz 39925 34 -0.473491 1 Xe dxx 31 0.344380 1 Xe dyy 39926 35 0.314186 1 Xe dxy 38 -0.243712 1 Xe dyz 39927 36 0.220932 1 Xe dxz 33 -0.183785 1 Xe dzz 39928 28 -0.160595 1 Xe dxx 39929 39930 Vector 35 Occ=0.000000D+00 E= 3.103898D-01 39931 MO Center= -9.8D-15, -6.9D-15, -2.4D-15, r^2= 1.9D+00 39932 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39933 ----- ------------ --------------- ----- ------------ --------------- 39934 35 1.275050 1 Xe dxy 34 0.699234 1 Xe dxx 39935 39 -0.550010 1 Xe dzz 29 0.432462 1 Xe dxy 39936 28 0.237161 1 Xe dxx 38 0.208701 1 Xe dyz 39937 33 -0.186548 1 Xe dzz 23 -0.153648 1 Xe dxy 39938 39939 Vector 36 Occ=0.000000D+00 E= 3.103898D-01 39940 MO Center= -2.1D-15, 2.4D-14, 1.3D-14, r^2= 1.9D+00 39941 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39942 ----- ------------ --------------- ----- ------------ --------------- 39943 38 1.745498 1 Xe dyz 32 0.592025 1 Xe dyz 39944 36 -0.308161 1 Xe dxz 34 -0.221982 1 Xe dxx 39945 26 -0.210339 1 Xe dyz 37 0.161222 1 Xe dyy 39946 39947 Vector 37 Occ=0.000000D+00 E= 1.186939D+00 39948 MO Center= 1.4D-15, 1.6D-15, 2.7D-15, r^2= 2.8D+00 39949 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39950 ----- ------------ --------------- ----- ------------ --------------- 39951 6 5.801766 1 Xe s 34 -2.747825 1 Xe dxx 39952 37 -2.747825 1 Xe dyy 39 -2.747825 1 Xe dzz 39953 28 1.541442 1 Xe dxx 31 1.541442 1 Xe dyy 39954 33 1.541442 1 Xe dzz 5 -1.399334 1 Xe s 39955 4 1.322594 1 Xe s 2 -0.152067 1 Xe s 39956 39957 39958 Task times cpu: 2.3s wall: 2.3s 39959 39960 39961 NWChem Input Module 39962 ------------------- 39963 39964 39965 39966 NWChem DFT Module 39967 ----------------- 39968 39969 39970 39971 39972 Summary of "ao basis" -> "ao basis" (cartesian) 39973 ------------------------------------------------------------------------------ 39974 Tag Description Shells Functions and Types 39975 ---------------- ------------------------------ ------ --------------------- 39976 Xe user specified 14 39 6s5p3d 39977 39978 39979 Caching 1-el integrals 39980 39981 General Information 39982 ------------------- 39983 SCF calculation type: DFT 39984 Wavefunction type: closed shell. 39985 No. of atoms : 1 39986 No. of electrons : 54 39987 Alpha electrons : 27 39988 Beta electrons : 27 39989 Charge : 0 39990 Spin multiplicity: 1 39991 Use of symmetry is: off; symmetry adaption is: off 39992 Maximum number of iterations: 30 39993 AO basis - number of functions: 39 39994 number of shells: 14 39995 Convergence on energy requested: 1.00D-06 39996 Convergence on density requested: 1.00D-05 39997 Convergence on gradient requested: 5.00D-04 39998 39999 XC Information 40000 -------------- 40001 Slater Exchange Functional 1.000 local 40002 VWN V Correlation Functional 1.000 local 40003 40004 Grid Information 40005 ---------------- 40006 Grid used for XC integration: medium 40007 Radial quadrature: Mura-Knowles 40008 Angular quadrature: Lebedev. 40009 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 40010 --- ---------- --------- --------- --------- 40011 Xe 1.40 123 6.0 590 40012 Grid pruning is: on 40013 Number of quadrature shells: 123 40014 Spatial weights used: Erf1 40015 40016 Convergence Information 40017 ----------------------- 40018 Convergence aids based upon iterative change in 40019 total energy or number of iterations. 40020 Levelshifting, if invoked, occurs when the 40021 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 40022 DIIS, if invoked, will attempt to extrapolate 40023 using up to (NFOCK): 10 stored Fock matrices. 40024 40025 Damping( 0%) Levelshifting(0.5) DIIS 40026 --------------- ------------------- --------------- 40027 dE on: start ASAP start 40028 dE off: 2 iters 30 iters 30 iters 40029 40030 40031 Screening Tolerance Information 40032 ------------------------------- 40033 Density screening/tol_rho: 1.00D-10 40034 AO Gaussian exp screening on grid/accAOfunc: 14 40035 CD Gaussian exp screening on grid/accCDfunc: 20 40036 XC Gaussian exp screening on grid/accXCfunc: 20 40037 Schwarz screening/accCoul: 1.00D-08 40038 40039 ================================== 40040 === Current Density Functional === 40041 ================================== 40042 40043 1.00000000 SOGGA (Y Zhao, DG Truhlar, J.Chem.Phys. 128, 184109 (2008) doi:10.1063/1.2912068) 40044 40045 Superposition of Atomic Density Guess 40046 ------------------------------------- 40047 40048 Sum of atomic energies: -7231.25406038 40049 40050 Non-variational initial energy 40051 ------------------------------ 40052 40053 Total energy = -7231.254059 40054 1-e energy = -9930.471514 40055 2-e energy = 2699.217456 40056 HOMO = -0.458186 40057 LUMO = 0.296206 40058 40059 Time after variat. SCF: 267.5 40060 Time prior to 1st pass: 267.5 40061 40062 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 40063 Record size in doubles = 12289 No. of grid_pts per rec = 3070 40064 Max. records in memory = 8 Max. recs in file = 253312716 40065 40066 40067 Memory utilization after 1st SCF pass: 40068 Heap Space remaining (MW): 13.00 13002926 40069 Stack Space remaining (MW): 13.11 13106904 40070 40071 convergence iter energy DeltaE RMS-Dens Diis-err time 40072 ---------------- ----- ----------------- --------- --------- --------- ------ 40073 d= 0,ls=0.0,diis 1 -7230.1820300349 -7.23D+03 1.64D-02 7.00D+00 267.8 40074 d= 0,ls=0.0,diis 2 -7230.1901155747 -8.09D-03 4.95D-03 3.66D-03 268.2 40075 d= 0,ls=0.0,diis 3 -7230.1903133618 -1.98D-04 2.16D-03 1.53D-03 268.5 40076 d= 0,ls=0.0,diis 4 -7230.1905588224 -2.45D-04 5.03D-05 7.11D-07 268.9 40077 d= 0,ls=0.0,diis 5 -7230.1905588507 -2.82D-08 8.71D-06 1.72D-08 269.2 40078 40079 40080 Total DFT energy = -7230.190558850668 40081 One electron energy = -9931.373776483430 40082 Coulomb energy = 2878.950563964831 40083 Exchange-Corr. energy = -177.767346332069 40084 Nuclear repulsion energy = 0.000000000000 40085 40086 Numeric. integr. density = 54.000000034578 40087 40088 Total iterative time = 1.7s 40089 40090 40091 40092 DFT Final Molecular Orbital Analysis 40093 ------------------------------------ 40094 40095 Vector 17 Occ=2.000000D+00 E=-5.077824D+00 40096 MO Center= -5.3D-16, 7.9D-17, 1.4D-16, r^2= 1.9D-01 40097 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40098 ----- ------------ --------------- ----- ------------ --------------- 40099 13 1.148202 1 Xe px 10 0.707726 1 Xe px 40100 15 0.267745 1 Xe pz 7 -0.207804 1 Xe px 40101 12 0.165032 1 Xe pz 40102 40103 Vector 18 Occ=2.000000D+00 E=-5.077824D+00 40104 MO Center= 2.0D-16, 4.0D-16, 6.4D-16, r^2= 1.9D-01 40105 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40106 ----- ------------ --------------- ----- ------------ --------------- 40107 15 0.985955 1 Xe pz 14 -0.646735 1 Xe py 40108 12 0.607721 1 Xe pz 11 -0.398633 1 Xe py 40109 9 -0.178440 1 Xe pz 40110 40111 Vector 19 Occ=2.000000D+00 E=-2.288637D+00 40112 MO Center= -6.6D-18, -1.9D-16, -2.7D-17, r^2= 2.5D-01 40113 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40114 ----- ------------ --------------- ----- ------------ --------------- 40115 33 1.073884 1 Xe dzz 31 -0.600494 1 Xe dyy 40116 28 -0.473391 1 Xe dxx 27 -0.430982 1 Xe dzz 40117 25 0.240996 1 Xe dyy 22 0.189986 1 Xe dxx 40118 40119 Vector 20 Occ=2.000000D+00 E=-2.288637D+00 40120 MO Center= 1.0D-15, 1.2D-15, 1.1D-16, r^2= 2.5D-01 40121 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40122 ----- ------------ --------------- ----- ------------ --------------- 40123 28 0.954254 1 Xe dxx 31 -0.884392 1 Xe dyy 40124 22 -0.382970 1 Xe dxx 25 0.354933 1 Xe dyy 40125 30 -0.207038 1 Xe dxz 32 -0.191825 1 Xe dyz 40126 40127 Vector 21 Occ=2.000000D+00 E=-2.288637D+00 40128 MO Center= -1.2D-16, -1.8D-16, 1.1D-17, r^2= 2.5D-01 40129 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40130 ----- ------------ --------------- ----- ------------ --------------- 40131 29 1.860424 1 Xe dxy 23 -0.746643 1 Xe dxy 40132 40133 Vector 22 Occ=2.000000D+00 E=-2.288637D+00 40134 MO Center= 9.2D-17, 1.4D-16, -1.6D-16, r^2= 2.5D-01 40135 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40136 ----- ------------ --------------- ----- ------------ --------------- 40137 30 1.361838 1 Xe dxz 32 1.240733 1 Xe dyz 40138 24 -0.546546 1 Xe dxz 26 -0.497943 1 Xe dyz 40139 28 0.156489 1 Xe dxx 40140 40141 Vector 23 Occ=2.000000D+00 E=-2.288637D+00 40142 MO Center= 5.4D-17, -4.4D-17, -2.3D-16, r^2= 2.5D-01 40143 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40144 ----- ------------ --------------- ----- ------------ --------------- 40145 32 1.380036 1 Xe dyz 30 -1.250637 1 Xe dxz 40146 26 -0.553849 1 Xe dyz 24 0.501918 1 Xe dxz 40147 40148 Vector 24 Occ=2.000000D+00 E=-6.626965D-01 40149 MO Center= 8.4D-16, -8.7D-16, 6.9D-16, r^2= 1.2D+00 40150 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40151 ----- ------------ --------------- ----- ------------ --------------- 40152 5 0.698567 1 Xe s 4 0.629237 1 Xe s 40153 6 -0.427450 1 Xe s 3 -0.289624 1 Xe s 40154 40155 Vector 25 Occ=2.000000D+00 E=-3.021959D-01 40156 MO Center= 5.9D-16, -2.5D-16, -9.9D-16, r^2= 1.7D+00 40157 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40158 ----- ------------ --------------- ----- ------------ --------------- 40159 18 0.933269 1 Xe pz 15 0.556193 1 Xe pz 40160 12 0.251765 1 Xe pz 21 0.234598 1 Xe pz 40161 40162 Vector 26 Occ=2.000000D+00 E=-3.021959D-01 40163 MO Center= 4.8D-15, 2.3D-15, 4.3D-15, r^2= 1.7D+00 40164 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40165 ----- ------------ --------------- ----- ------------ --------------- 40166 17 0.937339 1 Xe py 14 0.558618 1 Xe py 40167 11 0.252863 1 Xe py 20 0.235621 1 Xe py 40168 40169 Vector 27 Occ=2.000000D+00 E=-3.021959D-01 40170 MO Center= -1.5D-15, -4.8D-15, 1.2D-14, r^2= 1.7D+00 40171 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40172 ----- ------------ --------------- ----- ------------ --------------- 40173 16 0.929235 1 Xe px 13 0.553788 1 Xe px 40174 10 0.250677 1 Xe px 19 0.233584 1 Xe px 40175 40176 Vector 28 Occ=0.000000D+00 E= 1.540824D-01 40177 MO Center= 1.4D-13, 2.7D-13, -1.3D-13, r^2= 4.1D+00 40178 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40179 ----- ------------ --------------- ----- ------------ --------------- 40180 6 4.879740 1 Xe s 5 1.757910 1 Xe s 40181 34 -1.196189 1 Xe dxx 37 -1.196189 1 Xe dyy 40182 39 -1.196189 1 Xe dzz 4 0.716556 1 Xe s 40183 28 0.642154 1 Xe dxx 31 0.642154 1 Xe dyy 40184 33 0.642154 1 Xe dzz 3 -0.389805 1 Xe s 40185 40186 Vector 29 Occ=0.000000D+00 E= 1.925789D-01 40187 MO Center= -1.3D-13, -1.7D-13, 2.3D-13, r^2= 5.0D+00 40188 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40189 ----- ------------ --------------- ----- ------------ --------------- 40190 21 1.023219 1 Xe pz 18 -0.929435 1 Xe pz 40191 20 -0.712479 1 Xe py 17 0.647176 1 Xe py 40192 19 -0.488823 1 Xe px 16 0.444020 1 Xe px 40193 15 -0.375432 1 Xe pz 14 0.261418 1 Xe py 40194 13 0.179356 1 Xe px 12 -0.161101 1 Xe pz 40195 40196 Vector 30 Occ=0.000000D+00 E= 1.925789D-01 40197 MO Center= -2.2D-14, 9.0D-15, -4.1D-15, r^2= 5.0D+00 40198 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40199 ----- ------------ --------------- ----- ------------ --------------- 40200 19 1.242167 1 Xe px 16 -1.128315 1 Xe px 40201 13 -0.455768 1 Xe px 20 -0.373313 1 Xe py 40202 17 0.339097 1 Xe py 21 0.333479 1 Xe pz 40203 18 -0.302914 1 Xe pz 10 -0.195573 1 Xe px 40204 40205 Vector 31 Occ=0.000000D+00 E= 1.925789D-01 40206 MO Center= -1.1D-14, -1.3D-13, -8.2D-14, r^2= 5.0D+00 40207 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40208 ----- ------------ --------------- ----- ------------ --------------- 40209 20 1.070776 1 Xe py 17 -0.972633 1 Xe py 40210 21 0.797098 1 Xe pz 18 -0.724040 1 Xe pz 40211 14 -0.392882 1 Xe py 15 -0.292466 1 Xe pz 40212 11 -0.168588 1 Xe py 40213 40214 Vector 32 Occ=0.000000D+00 E= 2.692460D-01 40215 MO Center= 6.9D-16, 8.1D-15, -1.7D-15, r^2= 1.9D+00 40216 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40217 ----- ------------ --------------- ----- ------------ --------------- 40218 39 1.045531 1 Xe dzz 37 -0.536893 1 Xe dyy 40219 34 -0.508638 1 Xe dxx 33 0.357907 1 Xe dzz 40220 31 -0.183790 1 Xe dyy 28 -0.174118 1 Xe dxx 40221 38 -0.154130 1 Xe dyz 40222 40223 Vector 33 Occ=0.000000D+00 E= 2.692460D-01 40224 MO Center= 3.3D-15, -8.8D-17, -1.6D-16, r^2= 1.9D+00 40225 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40226 ----- ------------ --------------- ----- ------------ --------------- 40227 34 0.893192 1 Xe dxx 37 -0.862706 1 Xe dyy 40228 35 0.371435 1 Xe dxy 28 0.305758 1 Xe dxx 40229 31 -0.295322 1 Xe dyy 38 -0.280577 1 Xe dyz 40230 40231 Vector 34 Occ=0.000000D+00 E= 2.692460D-01 40232 MO Center= 3.7D-16, 4.3D-15, 2.8D-16, r^2= 1.9D+00 40233 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40234 ----- ------------ --------------- ----- ------------ --------------- 40235 35 1.753815 1 Xe dxy 29 0.600368 1 Xe dxy 40236 23 -0.214357 1 Xe dxy 36 0.209880 1 Xe dxz 40237 37 0.202188 1 Xe dyy 34 -0.191771 1 Xe dxx 40238 38 -0.169501 1 Xe dyz 40239 40240 Vector 35 Occ=0.000000D+00 E= 2.692460D-01 40241 MO Center= -6.3D-16, 2.8D-15, -6.6D-15, r^2= 1.9D+00 40242 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40243 ----- ------------ --------------- ----- ------------ --------------- 40244 38 1.766126 1 Xe dyz 32 0.604582 1 Xe dyz 40245 36 0.249686 1 Xe dxz 26 -0.215861 1 Xe dyz 40246 35 0.198471 1 Xe dxy 37 -0.166575 1 Xe dyy 40247 40248 Vector 36 Occ=0.000000D+00 E= 2.692460D-01 40249 MO Center= 1.3D-14, 9.2D-16, -1.8D-14, r^2= 1.9D+00 40250 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40251 ----- ------------ --------------- ----- ------------ --------------- 40252 36 1.787771 1 Xe dxz 30 0.611991 1 Xe dxz 40253 38 -0.231874 1 Xe dyz 35 -0.225566 1 Xe dxy 40254 24 -0.218507 1 Xe dxz 40255 40256 Vector 37 Occ=0.000000D+00 E= 1.122192D+00 40257 MO Center= -7.7D-16, -9.2D-16, 5.3D-17, r^2= 2.8D+00 40258 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40259 ----- ------------ --------------- ----- ------------ --------------- 40260 6 5.876031 1 Xe s 34 -2.757651 1 Xe dxx 40261 37 -2.757651 1 Xe dyy 39 -2.757651 1 Xe dzz 40262 28 1.503832 1 Xe dxx 31 1.503832 1 Xe dyy 40263 33 1.503832 1 Xe dzz 5 -1.323926 1 Xe s 40264 4 1.245085 1 Xe s 2 -0.154253 1 Xe s 40265 40266 40267 Task times cpu: 2.1s wall: 2.1s 40268 40269 40270 NWChem Input Module 40271 ------------------- 40272 40273 40274 40275 NWChem DFT Module 40276 ----------------- 40277 40278 40279 40280 40281 Summary of "ao basis" -> "ao basis" (cartesian) 40282 ------------------------------------------------------------------------------ 40283 Tag Description Shells Functions and Types 40284 ---------------- ------------------------------ ------ --------------------- 40285 Xe user specified 14 39 6s5p3d 40286 40287 40288 Caching 1-el integrals 40289 40290 General Information 40291 ------------------- 40292 SCF calculation type: DFT 40293 Wavefunction type: closed shell. 40294 No. of atoms : 1 40295 No. of electrons : 54 40296 Alpha electrons : 27 40297 Beta electrons : 27 40298 Charge : 0 40299 Spin multiplicity: 1 40300 Use of symmetry is: off; symmetry adaption is: off 40301 Maximum number of iterations: 30 40302 AO basis - number of functions: 39 40303 number of shells: 14 40304 Convergence on energy requested: 1.00D-06 40305 Convergence on density requested: 1.00D-05 40306 Convergence on gradient requested: 5.00D-04 40307 40308 XC Information 40309 -------------- 40310 Slater Exchange Functional 1.000 local 40311 VWN V Correlation Functional 1.000 local 40312 40313 Grid Information 40314 ---------------- 40315 Grid used for XC integration: medium 40316 Radial quadrature: Mura-Knowles 40317 Angular quadrature: Lebedev. 40318 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 40319 --- ---------- --------- --------- --------- 40320 Xe 1.40 123 6.0 590 40321 Grid pruning is: on 40322 Number of quadrature shells: 123 40323 Spatial weights used: Erf1 40324 40325 Convergence Information 40326 ----------------------- 40327 Convergence aids based upon iterative change in 40328 total energy or number of iterations. 40329 Levelshifting, if invoked, occurs when the 40330 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 40331 DIIS, if invoked, will attempt to extrapolate 40332 using up to (NFOCK): 10 stored Fock matrices. 40333 40334 Damping( 0%) Levelshifting(0.5) DIIS 40335 --------------- ------------------- --------------- 40336 dE on: start ASAP start 40337 dE off: 2 iters 30 iters 30 iters 40338 40339 40340 Screening Tolerance Information 40341 ------------------------------- 40342 Density screening/tol_rho: 1.00D-10 40343 AO Gaussian exp screening on grid/accAOfunc: 14 40344 CD Gaussian exp screening on grid/accCDfunc: 20 40345 XC Gaussian exp screening on grid/accXCfunc: 20 40346 Schwarz screening/accCoul: 1.00D-08 40347 40348 ================================== 40349 === Current Density Functional === 40350 ================================== 40351 40352 1.00000000 SOGGA11 (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) 40353 40354 Superposition of Atomic Density Guess 40355 ------------------------------------- 40356 40357 Sum of atomic energies: -7231.25406038 40358 40359 Non-variational initial energy 40360 ------------------------------ 40361 40362 Total energy = -7231.254059 40363 1-e energy = -9930.471514 40364 2-e energy = 2699.217456 40365 HOMO = -0.458186 40366 LUMO = 0.296206 40367 40368 Time after variat. SCF: 269.6 40369 Time prior to 1st pass: 269.6 40370 40371 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 40372 Record size in doubles = 12289 No. of grid_pts per rec = 3070 40373 Max. records in memory = 8 Max. recs in file = 253312716 40374 40375 40376 Memory utilization after 1st SCF pass: 40377 Heap Space remaining (MW): 13.00 13002926 40378 Stack Space remaining (MW): 13.11 13106904 40379 40380 convergence iter energy DeltaE RMS-Dens Diis-err time 40381 ---------------- ----- ----------------- --------- --------- --------- ------ 40382 d= 0,ls=0.0,diis 1 -7234.1226139549 -7.23D+03 1.54D-02 3.69D+00 270.0 40383 d= 0,ls=0.0,diis 2 -7234.1263049893 -3.69D-03 2.27D-03 1.10D-03 270.3 40384 d= 0,ls=0.0,diis 3 -7234.1263513555 -4.64D-05 1.10D-03 1.70D-04 270.6 40385 d= 0,ls=0.0,diis 4 -7234.1263774480 -2.61D-05 1.22D-04 4.83D-06 271.0 40386 d= 0,ls=0.0,diis 5 -7234.1263780165 -5.69D-07 5.45D-06 3.43D-09 271.3 40387 40388 40389 Total DFT energy = -7234.126378016501 40390 One electron energy = -9930.699446314637 40391 Coulomb energy = 2878.275575577351 40392 Exchange-Corr. energy = -181.702507279215 40393 Nuclear repulsion energy = 0.000000000000 40394 40395 Numeric. integr. density = 54.000000037035 40396 40397 Total iterative time = 1.7s 40398 40399 40400 40401 DFT Final Molecular Orbital Analysis 40402 ------------------------------------ 40403 40404 Vector 17 Occ=2.000000D+00 E=-5.108948D+00 40405 MO Center= -1.4D-16, -6.1D-16, 1.3D-16, r^2= 1.9D-01 40406 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40407 ----- ------------ --------------- ----- ------------ --------------- 40408 15 -0.840815 1 Xe pz 13 0.772658 1 Xe px 40409 12 -0.516703 1 Xe pz 10 0.474819 1 Xe px 40410 14 -0.338765 1 Xe py 11 -0.208180 1 Xe py 40411 9 0.151362 1 Xe pz 40412 40413 Vector 18 Occ=2.000000D+00 E=-5.108948D+00 40414 MO Center= 6.6D-17, -2.4D-16, -1.5D-16, r^2= 1.9D-01 40415 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40416 ----- ------------ --------------- ----- ------------ --------------- 40417 13 0.886826 1 Xe px 15 0.793346 1 Xe pz 40418 10 0.544979 1 Xe px 12 0.487533 1 Xe pz 40419 7 -0.159645 1 Xe px 40420 40421 Vector 19 Occ=2.000000D+00 E=-2.294640D+00 40422 MO Center= -3.9D-17, 1.7D-16, 1.7D-17, r^2= 2.5D-01 40423 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40424 ----- ------------ --------------- ----- ------------ --------------- 40425 33 1.059334 1 Xe dzz 31 -0.696056 1 Xe dyy 40426 27 -0.424819 1 Xe dzz 28 -0.363278 1 Xe dxx 40427 25 0.279136 1 Xe dyy 40428 40429 Vector 20 Occ=2.000000D+00 E=-2.294640D+00 40430 MO Center= 3.0D-16, -2.5D-17, -4.4D-17, r^2= 2.5D-01 40431 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40432 ----- ------------ --------------- ----- ------------ --------------- 40433 28 1.002873 1 Xe dxx 31 -0.816159 1 Xe dyy 40434 22 -0.402177 1 Xe dxx 25 0.327300 1 Xe dyy 40435 33 -0.186714 1 Xe dzz 30 -0.178891 1 Xe dxz 40436 29 0.169477 1 Xe dxy 40437 40438 Vector 21 Occ=2.000000D+00 E=-2.294640D+00 40439 MO Center= -4.6D-17, -8.5D-17, -3.3D-16, r^2= 2.5D-01 40440 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40441 ----- ------------ --------------- ----- ------------ --------------- 40442 30 1.831497 1 Xe dxz 24 -0.734476 1 Xe dxz 40443 29 0.268044 1 Xe dxy 32 0.178965 1 Xe dyz 40444 40445 Vector 22 Occ=2.000000D+00 E=-2.294640D+00 40446 MO Center= -1.3D-17, 1.3D-16, 1.3D-17, r^2= 2.5D-01 40447 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40448 ----- ------------ --------------- ----- ------------ --------------- 40449 32 1.814393 1 Xe dyz 26 -0.727616 1 Xe dyz 40450 29 0.368964 1 Xe dxy 30 -0.235783 1 Xe dxz 40451 40452 Vector 23 Occ=2.000000D+00 E=-2.294640D+00 40453 MO Center= -2.4D-16, 1.5D-16, 2.1D-17, r^2= 2.5D-01 40454 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40455 ----- ------------ --------------- ----- ------------ --------------- 40456 29 1.800656 1 Xe dxy 23 -0.722108 1 Xe dxy 40457 32 -0.386586 1 Xe dyz 30 -0.209080 1 Xe dxz 40458 26 0.155031 1 Xe dyz 40459 40460 Vector 24 Occ=2.000000D+00 E=-6.655538D-01 40461 MO Center= 4.1D-15, -6.9D-15, 4.4D-15, r^2= 1.2D+00 40462 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40463 ----- ------------ --------------- ----- ------------ --------------- 40464 5 0.702163 1 Xe s 4 0.554037 1 Xe s 40465 6 -0.378039 1 Xe s 3 -0.279839 1 Xe s 40466 40467 Vector 25 Occ=2.000000D+00 E=-3.133988D-01 40468 MO Center= 1.1D-14, 4.2D-15, 5.3D-15, r^2= 1.8D+00 40469 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40470 ----- ------------ --------------- ----- ------------ --------------- 40471 16 0.706303 1 Xe px 17 -0.611799 1 Xe py 40472 13 0.419305 1 Xe px 14 -0.363202 1 Xe py 40473 10 0.189056 1 Xe px 19 0.185191 1 Xe px 40474 11 -0.163760 1 Xe py 20 -0.160412 1 Xe py 40475 40476 Vector 26 Occ=2.000000D+00 E=-3.133988D-01 40477 MO Center= -1.9D-14, -1.8D-14, 1.9D-15, r^2= 1.8D+00 40478 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40479 ----- ------------ --------------- ----- ------------ --------------- 40480 17 0.687779 1 Xe py 16 0.602973 1 Xe px 40481 14 0.408309 1 Xe py 13 0.357962 1 Xe px 40482 18 0.192985 1 Xe pz 11 0.184098 1 Xe py 40483 20 0.180334 1 Xe py 10 0.161398 1 Xe px 40484 19 0.158098 1 Xe px 40485 40486 Vector 27 Occ=2.000000D+00 E=-3.133988D-01 40487 MO Center= -8.9D-16, -4.3D-15, -4.1D-15, r^2= 1.8D+00 40488 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40489 ----- ------------ --------------- ----- ------------ --------------- 40490 18 0.914286 1 Xe pz 15 0.542777 1 Xe pz 40491 12 0.244727 1 Xe pz 21 0.239724 1 Xe pz 40492 17 -0.162856 1 Xe py 40493 40494 Vector 28 Occ=0.000000D+00 E= 1.096287D-01 40495 MO Center= 4.7D-13, -7.2D-13, 1.1D-13, r^2= 4.4D+00 40496 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40497 ----- ------------ --------------- ----- ------------ --------------- 40498 6 5.455996 1 Xe s 5 1.546789 1 Xe s 40499 34 -1.481585 1 Xe dxx 37 -1.481585 1 Xe dyy 40500 39 -1.481585 1 Xe dzz 4 1.036602 1 Xe s 40501 28 0.892571 1 Xe dxx 31 0.892571 1 Xe dyy 40502 33 0.892571 1 Xe dzz 3 -0.387607 1 Xe s 40503 40504 Vector 29 Occ=0.000000D+00 E= 1.773521D-01 40505 MO Center= -6.3D-13, 3.5D-13, 1.2D-13, r^2= 5.0D+00 40506 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40507 ----- ------------ --------------- ----- ------------ --------------- 40508 19 -1.155983 1 Xe px 16 1.056171 1 Xe px 40509 20 0.633883 1 Xe py 17 -0.579151 1 Xe py 40510 13 0.425272 1 Xe px 14 -0.233197 1 Xe py 40511 21 0.226868 1 Xe pz 18 -0.207279 1 Xe pz 40512 10 0.181790 1 Xe px 40513 40514 Vector 30 Occ=0.000000D+00 E= 1.773521D-01 40515 MO Center= 1.5D-13, 2.2D-13, 1.1D-13, r^2= 5.0D+00 40516 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40517 ----- ------------ --------------- ----- ------------ --------------- 40518 20 -1.033623 1 Xe py 17 0.944376 1 Xe py 40519 19 -0.669358 1 Xe px 16 0.611563 1 Xe px 40520 21 -0.522644 1 Xe pz 18 0.477517 1 Xe pz 40521 14 0.380257 1 Xe py 13 0.246248 1 Xe px 40522 15 0.192274 1 Xe pz 11 0.162547 1 Xe py 40523 40524 Vector 31 Occ=0.000000D+00 E= 1.773521D-01 40525 MO Center= 2.2D-14, 1.6D-13, -3.5D-13, r^2= 5.0D+00 40526 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40527 ----- ------------ --------------- ----- ------------ --------------- 40528 21 -1.210350 1 Xe pz 18 1.105844 1 Xe pz 40529 20 0.565146 1 Xe py 17 -0.516349 1 Xe py 40530 15 0.445272 1 Xe pz 14 -0.207910 1 Xe py 40531 12 0.190339 1 Xe pz 40532 40533 Vector 32 Occ=0.000000D+00 E= 2.494031D-01 40534 MO Center= -7.6D-15, 2.7D-15, 1.4D-15, r^2= 1.9D+00 40535 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40536 ----- ------------ --------------- ----- ------------ --------------- 40537 39 0.962777 1 Xe dzz 34 -0.800439 1 Xe dxx 40538 33 0.327374 1 Xe dzz 35 -0.298157 1 Xe dxy 40539 28 -0.272174 1 Xe dxx 37 -0.162338 1 Xe dyy 40540 40541 Vector 33 Occ=0.000000D+00 E= 2.494031D-01 40542 MO Center= -6.4D-15, 7.7D-15, -3.5D-16, r^2= 1.9D+00 40543 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40544 ----- ------------ --------------- ----- ------------ --------------- 40545 37 1.032592 1 Xe dyy 34 -0.667863 1 Xe dxx 40546 39 -0.364728 1 Xe dzz 31 0.351113 1 Xe dyy 40547 28 -0.227094 1 Xe dxx 40548 40549 Vector 34 Occ=0.000000D+00 E= 2.494031D-01 40550 MO Center= 7.2D-15, 6.7D-15, -2.7D-15, r^2= 1.9D+00 40551 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40552 ----- ------------ --------------- ----- ------------ --------------- 40553 35 1.745676 1 Xe dxy 29 0.593583 1 Xe dxy 40554 38 -0.370113 1 Xe dyz 36 -0.223342 1 Xe dxz 40555 23 -0.211632 1 Xe dxy 39 0.152391 1 Xe dzz 40556 40557 Vector 35 Occ=0.000000D+00 E= 2.494031D-01 40558 MO Center= 1.3D-15, -1.3D-17, -3.9D-16, r^2= 1.9D+00 40559 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40560 ----- ------------ --------------- ----- ------------ --------------- 40561 36 1.503574 1 Xe dxz 38 0.929422 1 Xe dyz 40562 30 0.511261 1 Xe dxz 35 0.354034 1 Xe dxy 40563 32 0.316032 1 Xe dyz 24 -0.182281 1 Xe dxz 40564 40565 Vector 36 Occ=0.000000D+00 E= 2.494031D-01 40566 MO Center= -3.1D-15, 4.9D-15, -8.1D-16, r^2= 1.9D+00 40567 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40568 ----- ------------ --------------- ----- ------------ --------------- 40569 38 1.514069 1 Xe dyz 36 -0.984902 1 Xe dxz 40570 32 0.514829 1 Xe dyz 30 -0.334897 1 Xe dxz 40571 35 0.190765 1 Xe dxy 26 -0.183554 1 Xe dyz 40572 40573 Vector 37 Occ=0.000000D+00 E= 1.062084D+00 40574 MO Center= -2.6D-16, -8.1D-16, 1.3D-15, r^2= 2.5D+00 40575 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40576 ----- ------------ --------------- ----- ------------ --------------- 40577 6 5.431989 1 Xe s 34 -2.653764 1 Xe dxx 40578 37 -2.653764 1 Xe dyy 39 -2.653764 1 Xe dzz 40579 5 -1.546286 1 Xe s 28 1.508069 1 Xe dxx 40580 31 1.508069 1 Xe dyy 33 1.508069 1 Xe dzz 40581 4 1.294578 1 Xe s 2 -0.151919 1 Xe s 40582 40583 40584 Task times cpu: 2.1s wall: 2.1s 40585 40586 40587 NWChem Input Module 40588 ------------------- 40589 40590 40591 40592 NWChem DFT Module 40593 ----------------- 40594 40595 40596 40597 40598 Summary of "ao basis" -> "ao basis" (cartesian) 40599 ------------------------------------------------------------------------------ 40600 Tag Description Shells Functions and Types 40601 ---------------- ------------------------------ ------ --------------------- 40602 Xe user specified 14 39 6s5p3d 40603 40604 40605 Caching 1-el integrals 40606 40607 General Information 40608 ------------------- 40609 SCF calculation type: DFT 40610 Wavefunction type: closed shell. 40611 No. of atoms : 1 40612 No. of electrons : 54 40613 Alpha electrons : 27 40614 Beta electrons : 27 40615 Charge : 0 40616 Spin multiplicity: 1 40617 Use of symmetry is: off; symmetry adaption is: off 40618 Maximum number of iterations: 30 40619 AO basis - number of functions: 39 40620 number of shells: 14 40621 Convergence on energy requested: 1.00D-06 40622 Convergence on density requested: 1.00D-05 40623 Convergence on gradient requested: 5.00D-04 40624 40625 XC Information 40626 -------------- 40627 Slater Exchange Functional 1.000 local 40628 VWN V Correlation Functional 1.000 local 40629 40630 Grid Information 40631 ---------------- 40632 Grid used for XC integration: medium 40633 Radial quadrature: Mura-Knowles 40634 Angular quadrature: Lebedev. 40635 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 40636 --- ---------- --------- --------- --------- 40637 Xe 1.40 123 6.0 590 40638 Grid pruning is: on 40639 Number of quadrature shells: 123 40640 Spatial weights used: Erf1 40641 40642 Convergence Information 40643 ----------------------- 40644 Convergence aids based upon iterative change in 40645 total energy or number of iterations. 40646 Levelshifting, if invoked, occurs when the 40647 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 40648 DIIS, if invoked, will attempt to extrapolate 40649 using up to (NFOCK): 10 stored Fock matrices. 40650 40651 Damping( 0%) Levelshifting(0.5) DIIS 40652 --------------- ------------------- --------------- 40653 dE on: start ASAP start 40654 dE off: 2 iters 30 iters 30 iters 40655 40656 40657 Screening Tolerance Information 40658 ------------------------------- 40659 Density screening/tol_rho: 1.00D-10 40660 AO Gaussian exp screening on grid/accAOfunc: 14 40661 CD Gaussian exp screening on grid/accCDfunc: 20 40662 XC Gaussian exp screening on grid/accXCfunc: 20 40663 Schwarz screening/accCoul: 1.00D-08 40664 40665 ================================== 40666 === Current Density Functional === 40667 ================================== 40668 40669 0.40150000 Hartree-Fock Exchange 40670 1.00000000 SOGGA11-X (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) 40671 40672 Superposition of Atomic Density Guess 40673 ------------------------------------- 40674 40675 Sum of atomic energies: -7231.25406038 40676 40677 Non-variational initial energy 40678 ------------------------------ 40679 40680 Total energy = -7231.254059 40681 1-e energy = -9930.471514 40682 2-e energy = 2699.217456 40683 HOMO = -0.458186 40684 LUMO = 0.296206 40685 40686 Time after variat. SCF: 271.7 40687 Time prior to 1st pass: 271.7 40688 40689 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 40690 Record size in doubles = 12289 No. of grid_pts per rec = 3070 40691 Max. records in memory = 8 Max. recs in file = 253312716 40692 40693 40694 Memory utilization after 1st SCF pass: 40695 Heap Space remaining (MW): 13.00 13002926 40696 Stack Space remaining (MW): 13.11 13106904 40697 40698 convergence iter energy DeltaE RMS-Dens Diis-err time 40699 ---------------- ----- ----------------- --------- --------- --------- ------ 40700 d= 0,ls=0.0,diis 1 -7233.8812031196 -7.23D+03 9.25D-03 1.78D+00 272.1 40701 d= 0,ls=0.0,diis 2 -7233.8840440209 -2.84D-03 2.20D-03 9.66D-04 272.5 40702 d= 0,ls=0.0,diis 3 -7233.8841580313 -1.14D-04 7.09D-04 2.29D-04 272.9 40703 d= 0,ls=0.0,diis 4 -7233.8841862318 -2.82D-05 1.47D-05 8.35D-08 273.3 40704 d= 0,ls=0.0,diis 5 -7233.8841862449 -1.31D-08 1.61D-06 4.24D-10 273.7 40705 40706 40707 Total DFT energy = -7233.884186244865 40708 One electron energy = -9931.774320190270 40709 Coulomb energy = 2879.386501110389 40710 Exchange-Corr. energy = -181.496367164983 40711 Nuclear repulsion energy = 0.000000000000 40712 40713 Numeric. integr. density = 54.000000034165 40714 40715 Total iterative time = 2.0s 40716 40717 40718 40719 DFT Final Molecular Orbital Analysis 40720 ------------------------------------ 40721 40722 Vector 17 Occ=2.000000D+00 E=-5.482837D+00 40723 MO Center= 3.1D-16, -1.9D-16, 7.6D-17, r^2= 1.9D-01 40724 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40725 ----- ------------ --------------- ----- ------------ --------------- 40726 13 1.135337 1 Xe px 10 0.697702 1 Xe px 40727 15 0.349777 1 Xe pz 12 0.214950 1 Xe pz 40728 7 -0.204556 1 Xe px 40729 40730 Vector 18 Occ=2.000000D+00 E=-5.482837D+00 40731 MO Center= -2.3D-16, -1.7D-16, -1.4D-15, r^2= 1.9D-01 40732 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40733 ----- ------------ --------------- ----- ------------ --------------- 40734 15 1.090965 1 Xe pz 12 0.670434 1 Xe pz 40735 13 -0.354245 1 Xe px 14 0.316046 1 Xe py 40736 10 -0.217696 1 Xe px 9 -0.196562 1 Xe pz 40737 11 0.194221 1 Xe py 40738 40739 Vector 19 Occ=2.000000D+00 E=-2.511478D+00 40740 MO Center= 2.1D-16, 2.6D-16, 8.6D-16, r^2= 2.5D-01 40741 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40742 ----- ------------ --------------- ----- ------------ --------------- 40743 33 1.049610 1 Xe dzz 31 -0.731990 1 Xe dyy 40744 27 -0.419606 1 Xe dzz 28 -0.317620 1 Xe dxx 40745 25 0.292630 1 Xe dyy 40746 40747 Vector 20 Occ=2.000000D+00 E=-2.511478D+00 40748 MO Center= 3.0D-18, 1.5D-16, -1.6D-17, r^2= 2.5D-01 40749 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40750 ----- ------------ --------------- ----- ------------ --------------- 40751 29 1.741729 1 Xe dxy 23 -0.696297 1 Xe dxy 40752 28 0.370887 1 Xe dxx 31 -0.274286 1 Xe dyy 40753 40754 Vector 21 Occ=2.000000D+00 E=-2.511478D+00 40755 MO Center= 5.4D-16, 3.3D-16, -1.4D-16, r^2= 2.5D-01 40756 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40757 ----- ------------ --------------- ----- ------------ --------------- 40758 28 0.958285 1 Xe dxx 31 -0.735171 1 Xe dyy 40759 29 -0.656942 1 Xe dxy 22 -0.383097 1 Xe dxx 40760 25 0.293902 1 Xe dyy 23 0.262628 1 Xe dxy 40761 33 -0.223114 1 Xe dzz 32 0.188055 1 Xe dyz 40762 40763 Vector 22 Occ=2.000000D+00 E=-2.511478D+00 40764 MO Center= 3.9D-17, -1.8D-16, 1.4D-16, r^2= 2.5D-01 40765 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40766 ----- ------------ --------------- ----- ------------ --------------- 40767 32 1.836103 1 Xe dyz 26 -0.734025 1 Xe dyz 40768 30 -0.257940 1 Xe dxz 40769 40770 Vector 23 Occ=2.000000D+00 E=-2.511478D+00 40771 MO Center= 2.1D-16, 2.6D-17, -1.1D-16, r^2= 2.5D-01 40772 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40773 ----- ------------ --------------- ----- ------------ --------------- 40774 30 1.848109 1 Xe dxz 24 -0.738825 1 Xe dxz 40775 32 0.253483 1 Xe dyz 40776 40777 Vector 24 Occ=2.000000D+00 E=-7.926569D-01 40778 MO Center= -5.0D-15, 2.6D-15, -8.3D-16, r^2= 1.2D+00 40779 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40780 ----- ------------ --------------- ----- ------------ --------------- 40781 5 0.695086 1 Xe s 4 0.581190 1 Xe s 40782 6 -0.461791 1 Xe s 3 -0.282264 1 Xe s 40783 40784 Vector 25 Occ=2.000000D+00 E=-3.797698D-01 40785 MO Center= 3.0D-15, 1.1D-15, 9.2D-15, r^2= 1.7D+00 40786 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40787 ----- ------------ --------------- ----- ------------ --------------- 40788 17 0.936683 1 Xe py 14 0.556182 1 Xe py 40789 11 0.250722 1 Xe py 20 0.233684 1 Xe py 40790 40791 Vector 26 Occ=2.000000D+00 E=-3.797698D-01 40792 MO Center= -4.0D-16, 1.3D-14, 5.9D-15, r^2= 1.7D+00 40793 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40794 ----- ------------ --------------- ----- ------------ --------------- 40795 18 0.929385 1 Xe pz 15 0.551849 1 Xe pz 40796 12 0.248769 1 Xe pz 21 0.231864 1 Xe pz 40797 40798 Vector 27 Occ=2.000000D+00 E=-3.797698D-01 40799 MO Center= 1.5D-15, 1.5D-15, 1.9D-15, r^2= 1.7D+00 40800 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40801 ----- ------------ --------------- ----- ------------ --------------- 40802 16 0.932790 1 Xe px 13 0.553871 1 Xe px 40803 10 0.249680 1 Xe px 19 0.232713 1 Xe px 40804 40805 Vector 28 Occ=0.000000D+00 E= 1.975696D-01 40806 MO Center= -7.2D-14, 3.3D-14, 2.5D-14, r^2= 4.2D+00 40807 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40808 ----- ------------ --------------- ----- ------------ --------------- 40809 6 4.957235 1 Xe s 5 1.762243 1 Xe s 40810 34 -1.232497 1 Xe dxx 37 -1.232497 1 Xe dyy 40811 39 -1.232497 1 Xe dzz 4 0.691950 1 Xe s 40812 28 0.639522 1 Xe dxx 31 0.639522 1 Xe dyy 40813 33 0.639522 1 Xe dzz 3 -0.387943 1 Xe s 40814 40815 Vector 29 Occ=0.000000D+00 E= 2.434509D-01 40816 MO Center= -5.0D-16, -8.3D-15, 9.6D-15, r^2= 5.0D+00 40817 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40818 ----- ------------ --------------- ----- ------------ --------------- 40819 20 1.253262 1 Xe py 17 -1.137216 1 Xe py 40820 14 -0.457809 1 Xe py 19 0.389485 1 Xe px 40821 16 -0.353421 1 Xe px 21 0.268090 1 Xe pz 40822 18 -0.243266 1 Xe pz 11 -0.195618 1 Xe py 40823 40824 Vector 30 Occ=0.000000D+00 E= 2.434509D-01 40825 MO Center= 5.7D-15, 1.3D-14, 2.7D-14, r^2= 5.0D+00 40826 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40827 ----- ------------ --------------- ----- ------------ --------------- 40828 21 1.024620 1 Xe pz 18 -0.929745 1 Xe pz 40829 19 0.737181 1 Xe px 16 -0.668922 1 Xe px 40830 20 -0.448279 1 Xe py 17 0.406771 1 Xe py 40831 15 -0.374288 1 Xe pz 13 -0.269288 1 Xe px 40832 14 0.163754 1 Xe py 12 -0.159930 1 Xe pz 40833 40834 Vector 31 Occ=0.000000D+00 E= 2.434509D-01 40835 MO Center= 5.9D-14, -7.7D-15, -4.6D-14, r^2= 5.0D+00 40836 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40837 ----- ------------ --------------- ----- ------------ --------------- 40838 19 1.048381 1 Xe px 16 -0.951306 1 Xe px 40839 21 -0.820072 1 Xe pz 18 0.744137 1 Xe pz 40840 13 -0.382967 1 Xe px 15 0.299568 1 Xe pz 40841 10 -0.163639 1 Xe px 20 -0.150388 1 Xe py 40842 40843 Vector 32 Occ=0.000000D+00 E= 3.399667D-01 40844 MO Center= -1.5D-15, -5.9D-16, 1.3D-16, r^2= 1.9D+00 40845 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40846 ----- ------------ --------------- ----- ------------ --------------- 40847 36 1.306219 1 Xe dxz 39 -0.586761 1 Xe dzz 40848 35 0.568968 1 Xe dxy 34 0.468567 1 Xe dxx 40849 30 0.444483 1 Xe dxz 38 0.344661 1 Xe dyz 40850 33 -0.199664 1 Xe dzz 29 0.193610 1 Xe dxy 40851 28 0.159445 1 Xe dxx 24 -0.158038 1 Xe dxz 40852 40853 Vector 33 Occ=0.000000D+00 E= 3.399667D-01 40854 MO Center= 4.1D-15, -3.9D-14, -3.6D-14, r^2= 1.9D+00 40855 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40856 ----- ------------ --------------- ----- ------------ --------------- 40857 38 1.132802 1 Xe dyz 34 -0.687365 1 Xe dxx 40858 35 0.648163 1 Xe dxy 39 0.488825 1 Xe dzz 40859 32 0.385472 1 Xe dyz 36 0.315147 1 Xe dxz 40860 28 -0.233898 1 Xe dxx 29 0.220558 1 Xe dxy 40861 37 0.198540 1 Xe dyy 33 0.166338 1 Xe dzz 40862 40863 Vector 34 Occ=0.000000D+00 E= 3.399667D-01 40864 MO Center= -1.3D-15, -1.3D-17, -2.3D-15, r^2= 1.9D+00 40865 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40866 ----- ------------ --------------- ----- ------------ --------------- 40867 37 1.022076 1 Xe dyy 39 -0.573204 1 Xe dzz 40868 34 -0.448872 1 Xe dxx 31 0.347794 1 Xe dyy 40869 38 -0.277147 1 Xe dyz 36 -0.259985 1 Xe dxz 40870 33 -0.195051 1 Xe dzz 28 -0.152743 1 Xe dxx 40871 40872 Vector 35 Occ=0.000000D+00 E= 3.399667D-01 40873 MO Center= 5.4D-15, -9.0D-15, 7.1D-15, r^2= 1.9D+00 40874 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40875 ----- ------------ --------------- ----- ------------ --------------- 40876 36 1.122135 1 Xe dxz 38 -1.082443 1 Xe dyz 40877 34 -0.456001 1 Xe dxx 39 0.432317 1 Xe dzz 40878 30 0.381843 1 Xe dxz 32 -0.368336 1 Xe dyz 40879 35 -0.287555 1 Xe dxy 28 -0.155169 1 Xe dxx 40880 40881 Vector 36 Occ=0.000000D+00 E= 3.399667D-01 40882 MO Center= -1.2D-16, -1.1D-15, 2.8D-16, r^2= 1.9D+00 40883 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40884 ----- ------------ --------------- ----- ------------ --------------- 40885 35 1.570748 1 Xe dxy 38 -0.808595 1 Xe dyz 40886 29 0.534497 1 Xe dxy 36 -0.414783 1 Xe dxz 40887 32 -0.275150 1 Xe dyz 23 -0.190043 1 Xe dxy 40888 40889 Vector 37 Occ=0.000000D+00 E= 1.236971D+00 40890 MO Center= -1.9D-16, -1.8D-16, -3.0D-16, r^2= 2.8D+00 40891 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40892 ----- ------------ --------------- ----- ------------ --------------- 40893 6 5.823942 1 Xe s 34 -2.754516 1 Xe dxx 40894 37 -2.754516 1 Xe dyy 39 -2.754516 1 Xe dzz 40895 28 1.549751 1 Xe dxx 31 1.549751 1 Xe dyy 40896 33 1.549751 1 Xe dzz 5 -1.395586 1 Xe s 40897 4 1.335935 1 Xe s 2 -0.151925 1 Xe s 40898 40899 40900 Task times cpu: 2.4s wall: 2.4s 40901 40902 40903 NWChem Input Module 40904 ------------------- 40905 40906 40907 40908 NWChem DFT Module 40909 ----------------- 40910 40911 40912 40913 40914 Summary of "ao basis" -> "ao basis" (cartesian) 40915 ------------------------------------------------------------------------------ 40916 Tag Description Shells Functions and Types 40917 ---------------- ------------------------------ ------ --------------------- 40918 Xe user specified 14 39 6s5p3d 40919 40920 40921 Caching 1-el integrals 40922 40923 General Information 40924 ------------------- 40925 SCF calculation type: DFT 40926 Wavefunction type: closed shell. 40927 No. of atoms : 1 40928 No. of electrons : 54 40929 Alpha electrons : 27 40930 Beta electrons : 27 40931 Charge : 0 40932 Spin multiplicity: 1 40933 Use of symmetry is: off; symmetry adaption is: off 40934 Maximum number of iterations: 30 40935 AO basis - number of functions: 39 40936 number of shells: 14 40937 Convergence on energy requested: 1.00D-06 40938 Convergence on density requested: 1.00D-05 40939 Convergence on gradient requested: 5.00D-04 40940 40941 XC Information 40942 -------------- 40943 Slater Exchange Functional 1.000 local 40944 VWN V Correlation Functional 1.000 local 40945 40946 Grid Information 40947 ---------------- 40948 Grid used for XC integration: medium 40949 Radial quadrature: Mura-Knowles 40950 Angular quadrature: Lebedev. 40951 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 40952 --- ---------- --------- --------- --------- 40953 Xe 1.40 123 6.0 590 40954 Grid pruning is: on 40955 Number of quadrature shells: 123 40956 Spatial weights used: Erf1 40957 40958 Convergence Information 40959 ----------------------- 40960 Convergence aids based upon iterative change in 40961 total energy or number of iterations. 40962 Levelshifting, if invoked, occurs when the 40963 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 40964 DIIS, if invoked, will attempt to extrapolate 40965 using up to (NFOCK): 10 stored Fock matrices. 40966 40967 Damping( 0%) Levelshifting(0.5) DIIS 40968 --------------- ------------------- --------------- 40969 dE on: start ASAP start 40970 dE off: 2 iters 30 iters 30 iters 40971 40972 40973 Screening Tolerance Information 40974 ------------------------------- 40975 Density screening/tol_rho: 1.00D-10 40976 AO Gaussian exp screening on grid/accAOfunc: 14 40977 CD Gaussian exp screening on grid/accCDfunc: 20 40978 XC Gaussian exp screening on grid/accXCfunc: 20 40979 Schwarz screening/accCoul: 1.00D-08 40980 40981 ================================== 40982 === Current Density Functional === 40983 ================================== 40984 40985 1.00000000 SSB-D (M Swart, M Sola, FM Bickelhaupt, J.Chem.Phys. 131, 094103 (2009) doi:10.1063/1.3213193) 40986 40987 Superposition of Atomic Density Guess 40988 ------------------------------------- 40989 40990 Sum of atomic energies: -7231.25406038 40991 40992 Non-variational initial energy 40993 ------------------------------ 40994 40995 Total energy = -7231.254059 40996 1-e energy = -9930.471514 40997 2-e energy = 2699.217456 40998 HOMO = -0.458186 40999 LUMO = 0.296206 41000 41001 Time after variat. SCF: 274.1 41002 Time prior to 1st pass: 274.1 41003 41004 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 41005 Record size in doubles = 12289 No. of grid_pts per rec = 3070 41006 Max. records in memory = 8 Max. recs in file = 253312716 41007 41008 41009 Memory utilization after 1st SCF pass: 41010 Heap Space remaining (MW): 13.00 13002926 41011 Stack Space remaining (MW): 13.11 13106904 41012 41013 convergence iter energy DeltaE RMS-Dens Diis-err time 41014 ---------------- ----- ----------------- --------- --------- --------- ------ 41015 d= 0,ls=0.0,diis 1 -7243.0905890258 -7.24D+03 1.96D-02 7.00D-01 274.4 41016 d= 0,ls=0.0,diis 2 -7243.0938873494 -3.30D-03 8.67D-03 9.29D-03 274.8 41017 d= 0,ls=0.0,diis 3 -7243.0945233393 -6.36D-04 3.55D-03 3.74D-03 275.1 41018 d= 0,ls=0.0,diis 4 -7243.0950884596 -5.65D-04 1.40D-04 4.44D-06 275.5 41019 d= 0,ls=0.0,diis 5 -7243.0950894239 -9.64D-07 3.65D-06 4.23D-09 275.8 41020 41021 41022 Total DFT energy = -7243.095089423883 41023 One electron energy = -9933.436280582222 41024 Coulomb energy = 2881.126527689691 41025 Exchange-Corr. energy = -190.785336531352 41026 Nuclear repulsion energy = 0.000000000000 41027 41028 Numeric. integr. density = 54.000000034333 41029 41030 Total iterative time = 1.7s 41031 41032 41033 41034 DFT Final Molecular Orbital Analysis 41035 ------------------------------------ 41036 41037 Vector 17 Occ=2.000000D+00 E=-5.186981D+00 41038 MO Center= 6.5D-17, 2.7D-16, -5.5D-17, r^2= 1.9D-01 41039 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41040 ----- ------------ --------------- ----- ------------ --------------- 41041 15 0.979836 1 Xe pz 14 0.681675 1 Xe py 41042 12 0.600181 1 Xe pz 11 0.417548 1 Xe py 41043 9 -0.175680 1 Xe pz 41044 41045 Vector 18 Occ=2.000000D+00 E=-5.186981D+00 41046 MO Center= -8.1D-16, 1.0D-16, -1.2D-17, r^2= 1.9D-01 41047 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41048 ----- ------------ --------------- ----- ------------ --------------- 41049 13 1.193623 1 Xe px 10 0.731132 1 Xe px 41050 7 -0.214012 1 Xe px 41051 41052 Vector 19 Occ=2.000000D+00 E=-2.367315D+00 41053 MO Center= -2.8D-18, 8.1D-17, 3.9D-16, r^2= 2.5D-01 41054 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41055 ----- ------------ --------------- ----- ------------ --------------- 41056 33 -0.938073 1 Xe dzz 31 0.933125 1 Xe dyy 41057 27 0.373536 1 Xe dzz 25 -0.371566 1 Xe dyy 41058 41059 Vector 20 Occ=2.000000D+00 E=-2.367315D+00 41060 MO Center= -6.6D-20, -1.5D-16, -1.5D-16, r^2= 2.5D-01 41061 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41062 ----- ------------ --------------- ----- ------------ --------------- 41063 32 1.871219 1 Xe dyz 26 -0.745110 1 Xe dyz 41064 41065 Vector 21 Occ=2.000000D+00 E=-2.367315D+00 41066 MO Center= 2.7D-16, -5.5D-17, -2.0D-18, r^2= 2.5D-01 41067 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41068 ----- ------------ --------------- ----- ------------ --------------- 41069 29 1.870138 1 Xe dxy 23 -0.744680 1 Xe dxy 41070 41071 Vector 22 Occ=2.000000D+00 E=-2.367315D+00 41072 MO Center= 4.9D-16, -6.1D-19, 3.3D-17, r^2= 2.5D-01 41073 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41074 ----- ------------ --------------- ----- ------------ --------------- 41075 30 1.870137 1 Xe dxz 24 -0.744680 1 Xe dxz 41076 41077 Vector 23 Occ=2.000000D+00 E=-2.367315D+00 41078 MO Center= 6.1D-16, -3.3D-16, -1.5D-16, r^2= 2.5D-01 41079 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41080 ----- ------------ --------------- ----- ------------ --------------- 41081 28 1.080357 1 Xe dxx 31 -0.544462 1 Xe dyy 41082 33 -0.535895 1 Xe dzz 22 -0.430193 1 Xe dxx 41083 25 0.216802 1 Xe dyy 27 0.213391 1 Xe dzz 41084 41085 Vector 24 Occ=2.000000D+00 E=-6.677421D-01 41086 MO Center= -1.4D-14, 5.2D-16, -1.6D-15, r^2= 1.2D+00 41087 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41088 ----- ------------ --------------- ----- ------------ --------------- 41089 5 0.692806 1 Xe s 4 0.620823 1 Xe s 41090 6 -0.401112 1 Xe s 3 -0.280054 1 Xe s 41091 41092 Vector 25 Occ=2.000000D+00 E=-3.105804D-01 41093 MO Center= 5.0D-15, 4.2D-17, 9.2D-16, r^2= 1.7D+00 41094 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41095 ----- ------------ --------------- ----- ------------ --------------- 41096 17 0.916602 1 Xe py 14 0.539378 1 Xe py 41097 11 0.242072 1 Xe py 20 0.229293 1 Xe py 41098 18 -0.222153 1 Xe pz 41099 41100 Vector 26 Occ=2.000000D+00 E=-3.105804D-01 41101 MO Center= 4.1D-15, 1.4D-15, -8.1D-15, r^2= 1.7D+00 41102 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41103 ----- ------------ --------------- ----- ------------ --------------- 41104 18 0.916602 1 Xe pz 15 0.539378 1 Xe pz 41105 12 0.242072 1 Xe pz 21 0.229293 1 Xe pz 41106 17 0.222153 1 Xe py 41107 41108 Vector 27 Occ=2.000000D+00 E=-3.105804D-01 41109 MO Center= -1.9D-13, 2.3D-16, -8.5D-16, r^2= 1.7D+00 41110 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41111 ----- ------------ --------------- ----- ------------ --------------- 41112 16 0.943139 1 Xe px 13 0.554993 1 Xe px 41113 10 0.249081 1 Xe px 19 0.235932 1 Xe px 41114 41115 Vector 28 Occ=0.000000D+00 E= 1.459284D-01 41116 MO Center= -3.7D-11, 1.1D-15, -5.3D-15, r^2= 4.2D+00 41117 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41118 ----- ------------ --------------- ----- ------------ --------------- 41119 6 4.967172 1 Xe s 5 1.731427 1 Xe s 41120 34 -1.238401 1 Xe dxx 37 -1.238401 1 Xe dyy 41121 39 -1.238401 1 Xe dzz 4 0.751604 1 Xe s 41122 28 0.674440 1 Xe dxx 31 0.674440 1 Xe dyy 41123 33 0.674440 1 Xe dzz 3 -0.385346 1 Xe s 41124 41125 Vector 29 Occ=0.000000D+00 E= 1.831086D-01 41126 MO Center= -2.1D-14, -6.5D-16, 9.3D-15, r^2= 5.0D+00 41127 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41128 ----- ------------ --------------- ----- ------------ --------------- 41129 21 1.337850 1 Xe pz 18 -1.214383 1 Xe pz 41130 15 -0.485583 1 Xe pz 12 -0.206647 1 Xe pz 41131 41132 Vector 30 Occ=0.000000D+00 E= 1.831086D-01 41133 MO Center= -2.5D-14, -5.4D-14, 5.9D-16, r^2= 5.0D+00 41134 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41135 ----- ------------ --------------- ----- ------------ --------------- 41136 20 1.337850 1 Xe py 17 -1.214383 1 Xe py 41137 14 -0.485583 1 Xe py 11 -0.206647 1 Xe py 41138 41139 Vector 31 Occ=0.000000D+00 E= 1.831086D-01 41140 MO Center= 3.6D-11, -1.0D-15, 1.1D-15, r^2= 5.0D+00 41141 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41142 ----- ------------ --------------- ----- ------------ --------------- 41143 19 1.339392 1 Xe px 16 -1.215783 1 Xe px 41144 13 -0.486143 1 Xe px 10 -0.206885 1 Xe px 41145 41146 Vector 32 Occ=0.000000D+00 E= 2.569719D-01 41147 MO Center= 8.6D-17, 1.8D-14, 2.4D-14, r^2= 1.9D+00 41148 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41149 ----- ------------ --------------- ----- ------------ --------------- 41150 38 1.390709 1 Xe dyz 37 0.585723 1 Xe dyy 41151 39 -0.585009 1 Xe dzz 32 0.463839 1 Xe dyz 41152 31 0.195354 1 Xe dyy 33 -0.195116 1 Xe dzz 41153 26 -0.163982 1 Xe dyz 41154 41155 Vector 33 Occ=0.000000D+00 E= 2.569719D-01 41156 MO Center= -1.2D-16, 3.4D-14, -1.9D-14, r^2= 1.9D+00 41157 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41158 ----- ------------ --------------- ----- ------------ --------------- 41159 38 1.170715 1 Xe dyz 37 -0.695373 1 Xe dyy 41160 39 0.695346 1 Xe dzz 32 0.390465 1 Xe dyz 41161 31 -0.231925 1 Xe dyy 33 0.231916 1 Xe dzz 41162 41163 Vector 34 Occ=0.000000D+00 E= 2.569719D-01 41164 MO Center= 2.0D-14, 9.5D-16, -3.7D-17, r^2= 1.9D+00 41165 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41166 ----- ------------ --------------- ----- ------------ --------------- 41167 35 1.814835 1 Xe dxy 29 0.605296 1 Xe dxy 41168 23 -0.213992 1 Xe dxy 41169 41170 Vector 35 Occ=0.000000D+00 E= 2.569719D-01 41171 MO Center= 1.6D-14, 1.1D-17, -5.5D-16, r^2= 1.9D+00 41172 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41173 ----- ------------ --------------- ----- ------------ --------------- 41174 36 1.814849 1 Xe dxz 30 0.605300 1 Xe dxz 41175 24 -0.213994 1 Xe dxz 41176 41177 Vector 36 Occ=0.000000D+00 E= 2.569719D-01 41178 MO Center= 2.5D-14, 2.1D-15, -1.4D-15, r^2= 1.9D+00 41179 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41180 ----- ------------ --------------- ----- ------------ --------------- 41181 34 1.049557 1 Xe dxx 37 -0.524362 1 Xe dyy 41182 39 -0.525194 1 Xe dzz 28 0.350055 1 Xe dxx 41183 31 -0.174889 1 Xe dyy 33 -0.175166 1 Xe dzz 41184 41185 Vector 37 Occ=0.000000D+00 E= 1.130198D+00 41186 MO Center= 6.8D-13, -5.2D-16, 5.1D-16, r^2= 2.8D+00 41187 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41188 ----- ------------ --------------- ----- ------------ --------------- 41189 6 5.797486 1 Xe s 34 -2.733092 1 Xe dxx 41190 37 -2.733092 1 Xe dyy 39 -2.733092 1 Xe dzz 41191 28 1.469840 1 Xe dxx 31 1.469840 1 Xe dyy 41192 33 1.469840 1 Xe dzz 5 -1.334474 1 Xe s 41193 4 1.191218 1 Xe s 2 -0.153879 1 Xe s 41194 41195 41196 Task times cpu: 2.1s wall: 2.1s 41197 41198 41199 NWChem Input Module 41200 ------------------- 41201 41202 41203 41204 NWChem DFT Module 41205 ----------------- 41206 41207 41208 41209 41210 Summary of "ao basis" -> "ao basis" (cartesian) 41211 ------------------------------------------------------------------------------ 41212 Tag Description Shells Functions and Types 41213 ---------------- ------------------------------ ------ --------------------- 41214 Xe user specified 14 39 6s5p3d 41215 41216 41217 int_init: cando_txs set to always be F 41218 Caching 1-el integrals 41219 41220 General Information 41221 ------------------- 41222 SCF calculation type: DFT 41223 Wavefunction type: closed shell. 41224 No. of atoms : 1 41225 No. of electrons : 54 41226 Alpha electrons : 27 41227 Beta electrons : 27 41228 Charge : 0 41229 Spin multiplicity: 1 41230 Use of symmetry is: off; symmetry adaption is: off 41231 Maximum number of iterations: 30 41232 This is a Direct SCF calculation. 41233 AO basis - number of functions: 39 41234 number of shells: 14 41235 Convergence on energy requested: 1.00D-06 41236 Convergence on density requested: 1.00D-05 41237 Convergence on gradient requested: 5.00D-04 41238 41239 XC Information 41240 -------------- 41241 Slater Exchange Functional 1.000 local 41242 VWN V Correlation Functional 1.000 local 41243 41244 Range-Separation Parameters 41245 --------------------------- 41246 Alpha : 0.00 41247 Beta : 1.00 41248 Gamma : 0.33 41249 Short-Range HF : T 41250 41251 Grid Information 41252 ---------------- 41253 Grid used for XC integration: medium 41254 Radial quadrature: Mura-Knowles 41255 Angular quadrature: Lebedev. 41256 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 41257 --- ---------- --------- --------- --------- 41258 Xe 1.40 123 6.0 590 41259 Grid pruning is: on 41260 Number of quadrature shells: 123 41261 Spatial weights used: Erf1 41262 41263 Convergence Information 41264 ----------------------- 41265 Convergence aids based upon iterative change in 41266 total energy or number of iterations. 41267 Levelshifting, if invoked, occurs when the 41268 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 41269 DIIS, if invoked, will attempt to extrapolate 41270 using up to (NFOCK): 10 stored Fock matrices. 41271 41272 Damping( 0%) Levelshifting(0.5) DIIS 41273 --------------- ------------------- --------------- 41274 dE on: start ASAP start 41275 dE off: 2 iters 30 iters 30 iters 41276 41277 41278 Screening Tolerance Information 41279 ------------------------------- 41280 Density screening/tol_rho: 1.00D-10 41281 AO Gaussian exp screening on grid/accAOfunc: 14 41282 CD Gaussian exp screening on grid/accCDfunc: 20 41283 XC Gaussian exp screening on grid/accXCfunc: 20 41284 Schwarz screening/accCoul: 1.00D-08 41285 41286 ================================== 41287 === Current Density Functional === 41288 ================================== 41289 41290 0.25000000 Hartree-Fock Exchange 41291 1.00000000 HSE (J Heyd, GE Scuseria, M Ernzerhof, J.Chem.Phys. 118, 8207 (2003) doi:10.1063/1.2204597) 41292 41293 Range-Separation Parameters 41294 --------------------------- 41295 Alpha : 0.00 41296 Beta : 1.00 41297 Gamma : 0.33 41298 Short-Range HF : T 41299 41300 Superposition of Atomic Density Guess 41301 ------------------------------------- 41302 41303 Sum of atomic energies: -7231.25406038 41304 41305 Non-variational initial energy 41306 ------------------------------ 41307 41308 Total energy = -7231.254059 41309 1-e energy = -9930.471514 41310 2-e energy = 2699.217456 41311 HOMO = -0.458186 41312 LUMO = 0.296206 41313 41314 Time after variat. SCF: 276.0 41315 Time prior to 1st pass: 276.0 41316 41317 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 41318 Record size in doubles = 12289 No. of grid_pts per rec = 3070 41319 Max. records in memory = 8 Max. recs in file = 253312716 41320 41321 41322 Memory utilization after 1st SCF pass: 41323 Heap Space remaining (MW): 13.01 13008256 41324 Stack Space remaining (MW): 13.11 13106904 41325 41326 convergence iter energy DeltaE RMS-Dens Diis-err time 41327 ---------------- ----- ----------------- --------- --------- --------- ------ 41328 d= 0,ls=0.0,diis 1 -7233.6865656431 -7.23D+03 1.30D-02 2.12D+00 276.3 41329 d= 0,ls=0.0,diis 2 -7233.6903159769 -3.75D-03 4.29D-03 2.07D-03 276.5 41330 d= 0,ls=0.0,diis 3 -7233.6904967381 -1.81D-04 1.77D-03 1.09D-03 276.8 41331 d= 0,ls=0.0,diis 4 -7233.6906665426 -1.70D-04 3.80D-05 3.02D-07 277.1 41332 d= 0,ls=0.0,diis 5 -7233.6906666078 -6.52D-08 3.23D-06 2.41D-09 277.3 41333 41334 41335 Total DFT energy = -7233.690666607823 41336 One electron energy = -9931.704384967948 41337 Coulomb energy = 2879.311004869699 41338 Exchange-Corr. energy = -181.297286509573 41339 Nuclear repulsion energy = 0.000000000000 41340 41341 Numeric. integr. density = 54.000000035039 41342 41343 Total iterative time = 1.4s 41344 41345 41346 41347 DFT Final Molecular Orbital Analysis 41348 ------------------------------------ 41349 41350 Vector 17 Occ=2.000000D+00 E=-5.286699D+00 41351 MO Center= -4.8D-17, -8.7D-16, 2.7D-16, r^2= 1.9D-01 41352 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41353 ----- ------------ --------------- ----- ------------ --------------- 41354 14 0.920178 1 Xe py 15 -0.753757 1 Xe pz 41355 11 0.565846 1 Xe py 12 -0.463509 1 Xe pz 41356 8 -0.165942 1 Xe py 41357 41358 Vector 18 Occ=2.000000D+00 E=-5.286699D+00 41359 MO Center= -3.5D-16, 6.2D-17, 3.1D-16, r^2= 1.9D-01 41360 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41361 ----- ------------ --------------- ----- ------------ --------------- 41362 13 1.189444 1 Xe px 10 0.731426 1 Xe px 41363 7 -0.214500 1 Xe px 41364 41365 Vector 19 Occ=2.000000D+00 E=-2.384861D+00 41366 MO Center= 4.2D-19, 1.8D-16, 1.2D-16, r^2= 2.5D-01 41367 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41368 ----- ------------ --------------- ----- ------------ --------------- 41369 31 0.932713 1 Xe dyy 33 -0.934221 1 Xe dzz 41370 25 -0.373271 1 Xe dyy 27 0.373875 1 Xe dzz 41371 41372 Vector 20 Occ=2.000000D+00 E=-2.384861D+00 41373 MO Center= 4.2D-20, 1.3D-16, -7.9D-17, r^2= 2.5D-01 41374 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41375 ----- ------------ --------------- ----- ------------ --------------- 41376 32 1.866936 1 Xe dyz 26 -0.747147 1 Xe dyz 41377 41378 Vector 21 Occ=2.000000D+00 E=-2.384861D+00 41379 MO Center= -1.7D-16, -4.9D-16, -2.3D-18, r^2= 2.5D-01 41380 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41381 ----- ------------ --------------- ----- ------------ --------------- 41382 29 1.866920 1 Xe dxy 23 -0.747141 1 Xe dxy 41383 41384 Vector 22 Occ=2.000000D+00 E=-2.384861D+00 41385 MO Center= 1.1D-16, 1.2D-18, -2.6D-16, r^2= 2.5D-01 41386 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41387 ----- ------------ --------------- ----- ------------ --------------- 41388 30 1.866903 1 Xe dxz 24 -0.747134 1 Xe dxz 41389 41390 Vector 23 Occ=2.000000D+00 E=-2.384861D+00 41391 MO Center= 5.6D-16, 1.2D-16, -2.7D-16, r^2= 2.5D-01 41392 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41393 ----- ------------ --------------- ----- ------------ --------------- 41394 28 1.077865 1 Xe dxx 31 -0.540237 1 Xe dyy 41395 33 -0.537629 1 Xe dzz 22 -0.431361 1 Xe dxx 41396 25 0.216202 1 Xe dyy 27 0.215159 1 Xe dzz 41397 41398 Vector 24 Occ=2.000000D+00 E=-6.991442D-01 41399 MO Center= -2.2D-14, 1.5D-15, -1.1D-15, r^2= 1.2D+00 41400 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41401 ----- ------------ --------------- ----- ------------ --------------- 41402 5 0.705531 1 Xe s 4 0.601376 1 Xe s 41403 6 -0.421196 1 Xe s 3 -0.286108 1 Xe s 41404 41405 Vector 25 Occ=2.000000D+00 E=-3.175199D-01 41406 MO Center= 4.5D-15, -1.8D-15, 3.2D-15, r^2= 1.7D+00 41407 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41408 ----- ------------ --------------- ----- ------------ --------------- 41409 17 0.935936 1 Xe py 14 0.556541 1 Xe py 41410 11 0.251150 1 Xe py 20 0.237164 1 Xe py 41411 41412 Vector 26 Occ=2.000000D+00 E=-3.175199D-01 41413 MO Center= 2.7D-15, 1.5D-14, 3.4D-15, r^2= 1.7D+00 41414 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41415 ----- ------------ --------------- ----- ------------ --------------- 41416 18 0.935936 1 Xe pz 15 0.556541 1 Xe pz 41417 12 0.251150 1 Xe pz 21 0.237164 1 Xe pz 41418 41419 Vector 27 Occ=2.000000D+00 E=-3.175199D-01 41420 MO Center= -1.8D-13, 1.9D-16, 1.2D-17, r^2= 1.7D+00 41421 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41422 ----- ------------ --------------- ----- ------------ --------------- 41423 16 0.940903 1 Xe px 13 0.559495 1 Xe px 41424 10 0.252483 1 Xe px 19 0.238422 1 Xe px 41425 41426 Vector 28 Occ=0.000000D+00 E= 1.549495D-01 41427 MO Center= -3.6D-11, -1.1D-13, 6.3D-13, r^2= 4.2D+00 41428 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41429 ----- ------------ --------------- ----- ------------ --------------- 41430 6 4.943759 1 Xe s 5 1.747841 1 Xe s 41431 34 -1.225863 1 Xe dxx 37 -1.225863 1 Xe dyy 41432 39 -1.225863 1 Xe dzz 4 0.717835 1 Xe s 41433 28 0.652674 1 Xe dxx 31 0.652674 1 Xe dyy 41434 33 0.652674 1 Xe dzz 3 -0.387354 1 Xe s 41435 41436 Vector 29 Occ=0.000000D+00 E= 1.943153D-01 41437 MO Center= -1.8D-14, -4.2D-14, -6.3D-13, r^2= 5.0D+00 41438 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41439 ----- ------------ --------------- ----- ------------ --------------- 41440 21 -1.335884 1 Xe pz 18 1.214779 1 Xe pz 41441 15 0.489775 1 Xe pz 12 0.209530 1 Xe pz 41442 41443 Vector 30 Occ=0.000000D+00 E= 1.943153D-01 41444 MO Center= -1.4D-14, 1.4D-13, -1.1D-14, r^2= 5.0D+00 41445 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41446 ----- ------------ --------------- ----- ------------ --------------- 41447 20 -1.335884 1 Xe py 17 1.214779 1 Xe py 41448 14 0.489775 1 Xe py 11 0.209530 1 Xe py 41449 41450 Vector 31 Occ=0.000000D+00 E= 1.943153D-01 41451 MO Center= 3.5D-11, -4.7D-15, -5.4D-16, r^2= 5.0D+00 41452 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41453 ----- ------------ --------------- ----- ------------ --------------- 41454 19 -1.338960 1 Xe px 16 1.217575 1 Xe px 41455 13 0.490903 1 Xe px 10 0.210012 1 Xe px 41456 41457 Vector 32 Occ=0.000000D+00 E= 2.786536D-01 41458 MO Center= 6.5D-17, -7.2D-16, 2.0D-14, r^2= 1.9D+00 41459 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41460 ----- ------------ --------------- ----- ------------ --------------- 41461 37 0.900226 1 Xe dyy 39 -0.897166 1 Xe dzz 41462 31 0.306685 1 Xe dyy 33 -0.305642 1 Xe dzz 41463 38 0.271420 1 Xe dyz 41464 41465 Vector 33 Occ=0.000000D+00 E= 2.786536D-01 41466 MO Center= 4.6D-17, -9.4D-15, -5.1D-15, r^2= 1.9D+00 41467 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41468 ----- ------------ --------------- ----- ------------ --------------- 41469 38 1.797395 1 Xe dyz 32 0.612328 1 Xe dyz 41470 26 -0.217948 1 Xe dyz 41471 41472 Vector 34 Occ=0.000000D+00 E= 2.786536D-01 41473 MO Center= 9.4D-15, 5.3D-15, 4.5D-16, r^2= 1.9D+00 41474 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41475 ----- ------------ --------------- ----- ------------ --------------- 41476 35 1.811949 1 Xe dxy 29 0.617286 1 Xe dxy 41477 23 -0.219713 1 Xe dxy 41478 41479 Vector 35 Occ=0.000000D+00 E= 2.786536D-01 41480 MO Center= 1.5D-14, -1.3D-16, 1.6D-15, r^2= 1.9D+00 41481 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41482 ----- ------------ --------------- ----- ------------ --------------- 41483 36 1.811886 1 Xe dxz 30 0.617265 1 Xe dxz 41484 24 -0.219706 1 Xe dxz 41485 41486 Vector 36 Occ=0.000000D+00 E= 2.786536D-01 41487 MO Center= 2.6D-14, -3.2D-16, -2.6D-15, r^2= 1.9D+00 41488 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41489 ----- ------------ --------------- ----- ------------ --------------- 41490 34 1.049448 1 Xe dxx 39 -0.527477 1 Xe dzz 41491 37 -0.521971 1 Xe dyy 28 0.357521 1 Xe dxx 41492 33 -0.179698 1 Xe dzz 31 -0.177823 1 Xe dyy 41493 41494 Vector 37 Occ=0.000000D+00 E= 1.146835D+00 41495 MO Center= 6.9D-13, 6.8D-16, -1.9D-15, r^2= 2.8D+00 41496 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41497 ----- ------------ --------------- ----- ------------ --------------- 41498 6 5.839503 1 Xe s 34 -2.755973 1 Xe dxx 41499 37 -2.755973 1 Xe dyy 39 -2.755973 1 Xe dzz 41500 28 1.538635 1 Xe dxx 31 1.538635 1 Xe dyy 41501 33 1.538635 1 Xe dzz 5 -1.376830 1 Xe s 41502 4 1.313721 1 Xe s 2 -0.152574 1 Xe s 41503 41504 41505 Task times cpu: 1.6s wall: 1.6s 41506 41507 41508 NWChem Input Module 41509 ------------------- 41510 41511 41512 41513 NWChem DFT Module 41514 ----------------- 41515 41516 41517 41518 41519 Summary of "ao basis" -> "ao basis" (cartesian) 41520 ------------------------------------------------------------------------------ 41521 Tag Description Shells Functions and Types 41522 ---------------- ------------------------------ ------ --------------------- 41523 Xe user specified 14 39 6s5p3d 41524 41525 41526 int_init: cando_txs set to always be F 41527 Caching 1-el integrals 41528 41529 General Information 41530 ------------------- 41531 SCF calculation type: DFT 41532 Wavefunction type: closed shell. 41533 No. of atoms : 1 41534 No. of electrons : 54 41535 Alpha electrons : 27 41536 Beta electrons : 27 41537 Charge : 0 41538 Spin multiplicity: 1 41539 Use of symmetry is: off; symmetry adaption is: off 41540 Maximum number of iterations: 30 41541 This is a Direct SCF calculation. 41542 AO basis - number of functions: 39 41543 number of shells: 14 41544 Convergence on energy requested: 1.00D-06 41545 Convergence on density requested: 1.00D-05 41546 Convergence on gradient requested: 5.00D-04 41547 41548 XC Information 41549 -------------- 41550 Slater Exchange Functional 1.000 local 41551 VWN V Correlation Functional 1.000 local 41552 41553 Range-Separation Parameters 41554 --------------------------- 41555 Alpha : 0.00 41556 Beta : 0.34 41557 Gamma : 1.52 41558 Short-Range HF : F 41559 41560 Grid Information 41561 ---------------- 41562 Grid used for XC integration: medium 41563 Radial quadrature: Mura-Knowles 41564 Angular quadrature: Lebedev. 41565 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 41566 --- ---------- --------- --------- --------- 41567 Xe 1.40 123 6.0 590 41568 Grid pruning is: on 41569 Number of quadrature shells: 123 41570 Spatial weights used: Erf1 41571 41572 Convergence Information 41573 ----------------------- 41574 Convergence aids based upon iterative change in 41575 total energy or number of iterations. 41576 Levelshifting, if invoked, occurs when the 41577 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 41578 DIIS, if invoked, will attempt to extrapolate 41579 using up to (NFOCK): 10 stored Fock matrices. 41580 41581 Damping( 0%) Levelshifting(0.5) DIIS 41582 --------------- ------------------- --------------- 41583 dE on: start ASAP start 41584 dE off: 2 iters 30 iters 30 iters 41585 41586 41587 Screening Tolerance Information 41588 ------------------------------- 41589 Density screening/tol_rho: 1.00D-10 41590 AO Gaussian exp screening on grid/accAOfunc: 14 41591 CD Gaussian exp screening on grid/accCDfunc: 20 41592 XC Gaussian exp screening on grid/accXCfunc: 20 41593 Schwarz screening/accCoul: 1.00D-08 41594 41595 ================================== 41596 === Current Density Functional === 41597 ================================== 41598 41599 1.00000000 Hartree-Fock Exchange 41600 1.00000000 CAM-S12g (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) 41601 GRIMME D3 Correction type 41602 1.00000000 C6 coefficient 41603 0.86124355 C8 coefficient 41604 1.20250451 Cr,6 coefficient 41605 1.00000000 Cr,8 coefficient 41606 14.00000000 Alpha damping parameter 41607 41608 Range-Separation Parameters 41609 --------------------------- 41610 Alpha : 0.00 41611 Beta : 0.34 41612 Gamma : 1.52 41613 Short-Range HF : F 41614 41615 Superposition of Atomic Density Guess 41616 ------------------------------------- 41617 41618 Sum of atomic energies: -7231.25406038 41619 41620 Non-variational initial energy 41621 ------------------------------ 41622 41623 Total energy = -7231.254059 41624 1-e energy = -9930.471514 41625 2-e energy = 2699.217456 41626 HOMO = -0.458186 41627 LUMO = 0.296206 41628 41629 Time after variat. SCF: 277.6 41630 Time prior to 1st pass: 277.6 41631 41632 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 41633 Record size in doubles = 12289 No. of grid_pts per rec = 3070 41634 Max. records in memory = 8 Max. recs in file = 253312716 41635 41636 41637 Memory utilization after 1st SCF pass: 41638 Heap Space remaining (MW): 13.01 13008256 41639 Stack Space remaining (MW): 13.11 13106904 41640 41641 convergence iter energy DeltaE RMS-Dens Diis-err time 41642 ---------------- ----- ----------------- --------- --------- --------- ------ 41643 d= 0,ls=0.0,diis 1 -7234.4583120861 -7.23D+03 1.18D-02 2.47D+00 277.8 41644 d= 0,ls=0.0,diis 2 -7234.4620249566 -3.71D-03 2.68D-03 1.54D-03 278.1 41645 d= 0,ls=0.0,diis 3 -7234.4621672390 -1.42D-04 9.26D-04 3.35D-04 278.4 41646 d= 0,ls=0.0,diis 4 -7234.4622088747 -4.16D-05 1.16D-05 3.65D-08 278.6 41647 d= 0,ls=0.0,diis 5 -7234.4622088787 -3.95D-09 1.40D-06 2.21D-10 278.9 41648 41649 41650 Total DFT energy = -7234.462208878674 41651 One electron energy = -9931.854548536763 41652 Coulomb energy = 2879.466699501531 41653 Exchange-Corr. energy = -182.074359843441 41654 Nuclear repulsion energy = 0.000000000000 41655 41656 Numeric. integr. density = 54.000000034189 41657 41658 Total iterative time = 1.4s 41659 41660 41661 41662 DFT Final Molecular Orbital Analysis 41663 ------------------------------------ 41664 41665 Vector 17 Occ=2.000000D+00 E=-5.367126D+00 41666 MO Center= 9.9D-17, -1.9D-16, 4.0D-17, r^2= 1.9D-01 41667 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41668 ----- ------------ --------------- ----- ------------ --------------- 41669 13 1.189278 1 Xe px 10 0.731695 1 Xe px 41670 7 -0.214708 1 Xe px 41671 41672 Vector 18 Occ=2.000000D+00 E=-5.367126D+00 41673 MO Center= -1.6D-16, -6.9D-16, 4.0D-16, r^2= 1.9D-01 41674 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41675 ----- ------------ --------------- ----- ------------ --------------- 41676 15 1.088697 1 Xe pz 12 0.669813 1 Xe pz 41677 14 -0.478809 1 Xe py 11 -0.294584 1 Xe py 41678 9 -0.196549 1 Xe pz 41679 41680 Vector 19 Occ=2.000000D+00 E=-2.474995D+00 41681 MO Center= 5.9D-16, 2.7D-16, -3.9D-17, r^2= 2.5D-01 41682 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41683 ----- ------------ --------------- ----- ------------ --------------- 41684 33 1.077480 1 Xe dzz 31 -0.581545 1 Xe dyy 41685 28 -0.495935 1 Xe dxx 27 -0.430845 1 Xe dzz 41686 25 0.232539 1 Xe dyy 22 0.198306 1 Xe dxx 41687 41688 Vector 20 Occ=2.000000D+00 E=-2.474995D+00 41689 MO Center= -9.8D-17, 1.2D-15, -3.7D-17, r^2= 2.5D-01 41690 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41691 ----- ------------ --------------- ----- ------------ --------------- 41692 28 0.957838 1 Xe dxx 31 -0.908411 1 Xe dyy 41693 22 -0.383005 1 Xe dxx 25 0.363241 1 Xe dyy 41694 41695 Vector 21 Occ=2.000000D+00 E=-2.474995D+00 41696 MO Center= -1.2D-16, -1.2D-16, -5.0D-17, r^2= 2.5D-01 41697 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41698 ----- ------------ --------------- ----- ------------ --------------- 41699 30 1.540507 1 Xe dxz 32 1.042598 1 Xe dyz 41700 24 -0.615993 1 Xe dxz 26 -0.416897 1 Xe dyz 41701 29 -0.173335 1 Xe dxy 41702 41703 Vector 22 Occ=2.000000D+00 E=-2.474995D+00 41704 MO Center= -3.1D-17, 1.2D-16, 1.1D-17, r^2= 2.5D-01 41705 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41706 ----- ------------ --------------- ----- ------------ --------------- 41707 29 1.859178 1 Xe dxy 23 -0.743418 1 Xe dxy 41708 30 0.177381 1 Xe dxz 41709 41710 Vector 23 Occ=2.000000D+00 E=-2.474995D+00 41711 MO Center= -6.2D-17, 9.0D-17, 2.2D-16, r^2= 2.5D-01 41712 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41713 ----- ------------ --------------- ----- ------------ --------------- 41714 32 1.549515 1 Xe dyz 30 -1.041917 1 Xe dxz 41715 26 -0.619595 1 Xe dyz 24 0.416625 1 Xe dxz 41716 41717 Vector 24 Occ=2.000000D+00 E=-7.714559D-01 41718 MO Center= 9.0D-16, 6.4D-16, 1.7D-15, r^2= 1.2D+00 41719 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41720 ----- ------------ --------------- ----- ------------ --------------- 41721 5 0.688968 1 Xe s 4 0.592928 1 Xe s 41722 6 -0.439193 1 Xe s 3 -0.281747 1 Xe s 41723 41724 Vector 25 Occ=2.000000D+00 E=-3.696145D-01 41725 MO Center= 2.6D-14, 7.3D-15, 2.6D-14, r^2= 1.7D+00 41726 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41727 ----- ------------ --------------- ----- ------------ --------------- 41728 18 0.842288 1 Xe pz 15 0.500245 1 Xe pz 41729 16 -0.422453 1 Xe px 13 -0.250900 1 Xe px 41730 12 0.225755 1 Xe pz 21 0.210220 1 Xe pz 41731 41732 Vector 26 Occ=2.000000D+00 E=-3.696145D-01 41733 MO Center= 2.2D-15, -2.7D-15, -1.2D-15, r^2= 1.7D+00 41734 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41735 ----- ------------ --------------- ----- ------------ --------------- 41736 17 0.942288 1 Xe py 14 0.559636 1 Xe py 41737 11 0.252558 1 Xe py 20 0.235179 1 Xe py 41738 41739 Vector 27 Occ=2.000000D+00 E=-3.696145D-01 41740 MO Center= -4.7D-15, 7.0D-16, 1.3D-15, r^2= 1.7D+00 41741 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41742 ----- ------------ --------------- ----- ------------ --------------- 41743 16 0.843351 1 Xe px 13 0.500876 1 Xe px 41744 18 0.423151 1 Xe pz 15 0.251315 1 Xe pz 41745 10 0.226040 1 Xe px 19 0.210486 1 Xe px 41746 41747 Vector 28 Occ=0.000000D+00 E= 1.913578D-01 41748 MO Center= 4.6D-13, -2.4D-14, 2.1D-13, r^2= 4.2D+00 41749 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41750 ----- ------------ --------------- ----- ------------ --------------- 41751 6 5.027058 1 Xe s 5 1.727296 1 Xe s 41752 34 -1.267749 1 Xe dxx 37 -1.267749 1 Xe dyy 41753 39 -1.267749 1 Xe dzz 4 0.757133 1 Xe s 41754 28 0.683214 1 Xe dxx 31 0.683214 1 Xe dyy 41755 33 0.683214 1 Xe dzz 3 -0.388491 1 Xe s 41756 41757 Vector 29 Occ=0.000000D+00 E= 2.303733D-01 41758 MO Center= -5.5D-14, 1.4D-14, 1.0D-13, r^2= 5.0D+00 41759 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41760 ----- ------------ --------------- ----- ------------ --------------- 41761 21 1.036013 1 Xe pz 18 -0.940135 1 Xe pz 41762 19 -0.840471 1 Xe px 16 0.762689 1 Xe px 41763 15 -0.378426 1 Xe pz 13 0.307000 1 Xe px 41764 12 -0.161849 1 Xe pz 41765 41766 Vector 30 Occ=0.000000D+00 E= 2.303733D-01 41767 MO Center= -8.2D-17, 3.4D-14, -3.9D-15, r^2= 5.0D+00 41768 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41769 ----- ------------ --------------- ----- ------------ --------------- 41770 20 1.332582 1 Xe py 17 -1.209257 1 Xe py 41771 14 -0.486754 1 Xe py 11 -0.208180 1 Xe py 41772 41773 Vector 31 Occ=0.000000D+00 E= 2.303733D-01 41774 MO Center= -3.7D-13, -2.5D-14, -3.1D-13, r^2= 5.0D+00 41775 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41776 ----- ------------ --------------- ----- ------------ --------------- 41777 19 1.042635 1 Xe px 16 -0.946144 1 Xe px 41778 21 0.838551 1 Xe pz 18 -0.760946 1 Xe pz 41779 13 -0.380845 1 Xe px 15 -0.306299 1 Xe pz 41780 10 -0.162884 1 Xe px 41781 41782 Vector 32 Occ=0.000000D+00 E= 3.249587D-01 41783 MO Center= -3.3D-14, -8.2D-16, -4.1D-14, r^2= 1.9D+00 41784 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41785 ----- ------------ --------------- ----- ------------ --------------- 41786 39 -0.943872 1 Xe dzz 34 0.869361 1 Xe dxx 41787 33 -0.319566 1 Xe dzz 28 0.294339 1 Xe dxx 41788 41789 Vector 33 Occ=0.000000D+00 E= 3.249587D-01 41790 MO Center= -1.1D-14, 2.1D-15, 3.0D-15, r^2= 1.9D+00 41791 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41792 ----- ------------ --------------- ----- ------------ --------------- 41793 37 1.046870 1 Xe dyy 34 -0.587963 1 Xe dxx 41794 39 -0.458907 1 Xe dzz 31 0.354438 1 Xe dyy 41795 28 -0.199067 1 Xe dxx 33 -0.155372 1 Xe dzz 41796 41797 Vector 34 Occ=0.000000D+00 E= 3.249587D-01 41798 MO Center= -1.0D-15, -7.3D-15, 2.6D-15, r^2= 1.9D+00 41799 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41800 ----- ------------ --------------- ----- ------------ --------------- 41801 38 1.681407 1 Xe dyz 35 -0.690694 1 Xe dxy 41802 32 0.569274 1 Xe dyz 29 -0.233848 1 Xe dxy 41803 26 -0.202330 1 Xe dyz 41804 41805 Vector 35 Occ=0.000000D+00 E= 3.249587D-01 41806 MO Center= -1.3D-14, -1.4D-15, 7.7D-15, r^2= 1.9D+00 41807 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41808 ----- ------------ --------------- ----- ------------ --------------- 41809 36 1.652568 1 Xe dxz 35 -0.706108 1 Xe dxy 41810 30 0.559509 1 Xe dxz 38 -0.273675 1 Xe dyz 41811 29 -0.239067 1 Xe dxy 24 -0.198859 1 Xe dxz 41812 41813 Vector 36 Occ=0.000000D+00 E= 3.249587D-01 41814 MO Center= -2.3D-17, 8.8D-16, 4.8D-16, r^2= 1.9D+00 41815 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41816 ----- ------------ --------------- ----- ------------ --------------- 41817 35 1.526047 1 Xe dxy 36 0.757105 1 Xe dxz 41818 38 0.634380 1 Xe dyz 29 0.516673 1 Xe dxy 41819 30 0.256333 1 Xe dxz 32 0.214782 1 Xe dyz 41820 23 -0.183635 1 Xe dxy 41821 41822 Vector 37 Occ=0.000000D+00 E= 1.210120D+00 41823 MO Center= -2.3D-15, 4.5D-16, -2.5D-16, r^2= 2.7D+00 41824 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41825 ----- ------------ --------------- ----- ------------ --------------- 41826 6 5.773571 1 Xe s 34 -2.740381 1 Xe dxx 41827 37 -2.740381 1 Xe dyy 39 -2.740381 1 Xe dzz 41828 28 1.536993 1 Xe dxx 31 1.536993 1 Xe dyy 41829 33 1.536993 1 Xe dzz 5 -1.410348 1 Xe s 41830 4 1.315201 1 Xe s 2 -0.152922 1 Xe s 41831 41832 41833 Task times cpu: 1.6s wall: 1.6s 41834 41835 41836 NWChem Input Module 41837 ------------------- 41838 41839 41840 41841 NWChem DFT Module 41842 ----------------- 41843 41844 41845 41846 41847 Summary of "ao basis" -> "ao basis" (cartesian) 41848 ------------------------------------------------------------------------------ 41849 Tag Description Shells Functions and Types 41850 ---------------- ------------------------------ ------ --------------------- 41851 Xe user specified 14 39 6s5p3d 41852 41853 41854 int_init: cando_txs set to always be F 41855 Caching 1-el integrals 41856 41857 General Information 41858 ------------------- 41859 SCF calculation type: DFT 41860 Wavefunction type: closed shell. 41861 No. of atoms : 1 41862 No. of electrons : 54 41863 Alpha electrons : 27 41864 Beta electrons : 27 41865 Charge : 0 41866 Spin multiplicity: 1 41867 Use of symmetry is: off; symmetry adaption is: off 41868 Maximum number of iterations: 30 41869 This is a Direct SCF calculation. 41870 AO basis - number of functions: 39 41871 number of shells: 14 41872 Convergence on energy requested: 1.00D-06 41873 Convergence on density requested: 1.00D-05 41874 Convergence on gradient requested: 5.00D-04 41875 41876 XC Information 41877 -------------- 41878 Slater Exchange Functional 1.000 local 41879 VWN V Correlation Functional 1.000 local 41880 41881 Range-Separation Parameters 41882 --------------------------- 41883 Alpha : 0.25 41884 Beta : 0.11 41885 Gamma : 0.49 41886 Short-Range HF : F 41887 41888 Grid Information 41889 ---------------- 41890 Grid used for XC integration: medium 41891 Radial quadrature: Mura-Knowles 41892 Angular quadrature: Lebedev. 41893 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 41894 --- ---------- --------- --------- --------- 41895 Xe 1.40 123 6.0 590 41896 Grid pruning is: on 41897 Number of quadrature shells: 123 41898 Spatial weights used: Erf1 41899 41900 Convergence Information 41901 ----------------------- 41902 Convergence aids based upon iterative change in 41903 total energy or number of iterations. 41904 Levelshifting, if invoked, occurs when the 41905 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 41906 DIIS, if invoked, will attempt to extrapolate 41907 using up to (NFOCK): 10 stored Fock matrices. 41908 41909 Damping( 0%) Levelshifting(0.5) DIIS 41910 --------------- ------------------- --------------- 41911 dE on: start ASAP start 41912 dE off: 2 iters 30 iters 30 iters 41913 41914 41915 Screening Tolerance Information 41916 ------------------------------- 41917 Density screening/tol_rho: 1.00D-10 41918 AO Gaussian exp screening on grid/accAOfunc: 14 41919 CD Gaussian exp screening on grid/accCDfunc: 20 41920 XC Gaussian exp screening on grid/accXCfunc: 20 41921 Schwarz screening/accCoul: 1.00D-08 41922 41923 ================================== 41924 === Current Density Functional === 41925 ================================== 41926 41927 1.00000000 Hartree-Fock Exchange 41928 1.00000000 CAM-S12h (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) 41929 GRIMME D3 Correction type 41930 1.00000000 C6 coefficient 41931 0.37999939 C8 coefficient 41932 1.08034183 Cr,6 coefficient 41933 1.00000000 Cr,8 coefficient 41934 14.00000000 Alpha damping parameter 41935 41936 Range-Separation Parameters 41937 --------------------------- 41938 Alpha : 0.25 41939 Beta : 0.11 41940 Gamma : 0.49 41941 Short-Range HF : F 41942 41943 Superposition of Atomic Density Guess 41944 ------------------------------------- 41945 41946 Sum of atomic energies: -7231.25406038 41947 41948 Non-variational initial energy 41949 ------------------------------ 41950 41951 Total energy = -7231.254059 41952 1-e energy = -9930.471514 41953 2-e energy = 2699.217456 41954 HOMO = -0.458186 41955 LUMO = 0.296206 41956 41957 Time after variat. SCF: 279.1 41958 Time prior to 1st pass: 279.1 41959 41960 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 41961 Record size in doubles = 12289 No. of grid_pts per rec = 3070 41962 Max. records in memory = 8 Max. recs in file = 253312716 41963 41964 41965 Memory utilization after 1st SCF pass: 41966 Heap Space remaining (MW): 13.01 13008256 41967 Stack Space remaining (MW): 13.11 13106904 41968 41969 convergence iter energy DeltaE RMS-Dens Diis-err time 41970 ---------------- ----- ----------------- --------- --------- --------- ------ 41971 d= 0,ls=0.0,diis 1 -7233.9308960888 -7.23D+03 9.25D-03 1.05D+00 279.4 41972 d= 0,ls=0.0,diis 2 -7233.9329911113 -2.10D-03 2.13D-03 8.26D-04 279.7 41973 d= 0,ls=0.0,diis 3 -7233.9330822470 -9.11D-05 7.37D-04 2.22D-04 279.9 41974 d= 0,ls=0.0,diis 4 -7233.9331104468 -2.82D-05 1.51D-05 5.18D-08 280.2 41975 d= 0,ls=0.0,diis 5 -7233.9331104557 -8.90D-09 1.49D-06 2.42D-10 280.5 41976 41977 41978 Total DFT energy = -7233.933110455702 41979 One electron energy = -9931.629958902056 41980 Coulomb energy = 2879.243721186322 41981 Exchange-Corr. energy = -181.546872739968 41982 Nuclear repulsion energy = 0.000000000000 41983 41984 Numeric. integr. density = 54.000000035232 41985 41986 Total iterative time = 1.4s 41987 41988 41989 41990 DFT Final Molecular Orbital Analysis 41991 ------------------------------------ 41992 41993 Vector 17 Occ=2.000000D+00 E=-5.381607D+00 41994 MO Center= 4.2D-17, -9.2D-17, 4.0D-16, r^2= 1.9D-01 41995 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 41996 ----- ------------ --------------- ----- ------------ --------------- 41997 15 0.818402 1 Xe pz 13 -0.704990 1 Xe px 41998 12 0.502696 1 Xe pz 14 -0.499632 1 Xe py 41999 10 -0.433033 1 Xe px 11 -0.306895 1 Xe py 42000 42001 Vector 18 Occ=2.000000D+00 E=-5.381607D+00 42002 MO Center= -5.5D-16, -5.0D-17, 1.4D-16, r^2= 1.9D-01 42003 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42004 ----- ------------ --------------- ----- ------------ --------------- 42005 15 0.809882 1 Xe pz 14 0.782028 1 Xe py 42006 12 0.497463 1 Xe pz 11 0.480354 1 Xe py 42007 13 0.385939 1 Xe px 10 0.237059 1 Xe px 42008 42009 Vector 19 Occ=2.000000D+00 E=-2.465825D+00 42010 MO Center= -2.2D-16, -1.5D-17, -8.0D-17, r^2= 2.5D-01 42011 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42012 ----- ------------ --------------- ----- ------------ --------------- 42013 28 0.945315 1 Xe dxx 33 -0.921623 1 Xe dzz 42014 22 -0.377834 1 Xe dxx 27 0.368365 1 Xe dzz 42015 42016 Vector 20 Occ=2.000000D+00 E=-2.465825D+00 42017 MO Center= -6.1D-17, -1.9D-16, -3.6D-17, r^2= 2.5D-01 42018 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42019 ----- ------------ --------------- ----- ------------ --------------- 42020 31 1.076185 1 Xe dyy 33 -0.558157 1 Xe dzz 42021 28 -0.518028 1 Xe dxx 25 -0.430142 1 Xe dyy 42022 27 0.223090 1 Xe dzz 22 0.207051 1 Xe dxx 42023 42024 Vector 21 Occ=2.000000D+00 E=-2.465825D+00 42025 MO Center= -2.1D-17, -1.5D-17, -1.8D-16, r^2= 2.5D-01 42026 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42027 ----- ------------ --------------- ----- ------------ --------------- 42028 32 1.842907 1 Xe dyz 26 -0.736594 1 Xe dyz 42029 29 0.288177 1 Xe dxy 42030 42031 Vector 22 Occ=2.000000D+00 E=-2.465825D+00 42032 MO Center= 3.0D-16, -6.5D-17, 2.0D-17, r^2= 2.5D-01 42033 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42034 ----- ------------ --------------- ----- ------------ --------------- 42035 29 1.617957 1 Xe dxy 30 0.904748 1 Xe dxz 42036 23 -0.646683 1 Xe dxy 24 -0.361620 1 Xe dxz 42037 32 -0.207746 1 Xe dyz 42038 42039 Vector 23 Occ=2.000000D+00 E=-2.465825D+00 42040 MO Center= -9.9D-17, 1.9D-17, 3.1D-17, r^2= 2.5D-01 42041 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42042 ----- ------------ --------------- ----- ------------ --------------- 42043 30 1.628283 1 Xe dxz 29 -0.885614 1 Xe dxy 42044 24 -0.650811 1 Xe dxz 23 0.353972 1 Xe dxy 42045 32 0.219549 1 Xe dyz 42046 42047 Vector 24 Occ=2.000000D+00 E=-7.690736D-01 42048 MO Center= -7.4D-16, -3.2D-16, -2.9D-16, r^2= 1.2D+00 42049 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42050 ----- ------------ --------------- ----- ------------ --------------- 42051 5 0.690474 1 Xe s 4 0.586864 1 Xe s 42052 6 -0.453585 1 Xe s 3 -0.281185 1 Xe s 42053 42054 Vector 25 Occ=2.000000D+00 E=-3.685210D-01 42055 MO Center= -2.0D-15, -1.1D-16, -2.0D-16, r^2= 1.7D+00 42056 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42057 ----- ------------ --------------- ----- ------------ --------------- 42058 18 0.866649 1 Xe pz 15 0.514745 1 Xe pz 42059 17 -0.356642 1 Xe py 12 0.231976 1 Xe pz 42060 21 0.220333 1 Xe pz 14 -0.211827 1 Xe py 42061 42062 Vector 26 Occ=2.000000D+00 E=-3.685210D-01 42063 MO Center= 1.8D-15, 8.5D-16, -2.3D-15, r^2= 1.7D+00 42064 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42065 ----- ------------ --------------- ----- ------------ --------------- 42066 17 0.846759 1 Xe py 14 0.502931 1 Xe py 42067 18 0.326601 1 Xe pz 16 0.246034 1 Xe px 42068 11 0.226652 1 Xe py 20 0.215276 1 Xe py 42069 15 0.193984 1 Xe pz 42070 42071 Vector 27 Occ=2.000000D+00 E=-3.685210D-01 42072 MO Center= -2.1D-17, 9.6D-17, 2.5D-16, r^2= 1.7D+00 42073 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42074 ----- ------------ --------------- ----- ------------ --------------- 42075 16 0.904291 1 Xe px 13 0.537102 1 Xe px 42076 10 0.242052 1 Xe px 19 0.229902 1 Xe px 42077 17 -0.200019 1 Xe py 18 -0.162641 1 Xe pz 42078 42079 Vector 28 Occ=0.000000D+00 E= 1.910469D-01 42080 MO Center= 8.3D-14, -1.5D-13, 4.1D-14, r^2= 4.2D+00 42081 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42082 ----- ------------ --------------- ----- ------------ --------------- 42083 6 5.004768 1 Xe s 5 1.736580 1 Xe s 42084 34 -1.256941 1 Xe dxx 37 -1.256941 1 Xe dyy 42085 39 -1.256941 1 Xe dzz 4 0.742764 1 Xe s 42086 28 0.672625 1 Xe dxx 31 0.672625 1 Xe dyy 42087 33 0.672625 1 Xe dzz 3 -0.388637 1 Xe s 42088 42089 Vector 29 Occ=0.000000D+00 E= 2.311762D-01 42090 MO Center= -1.2D-14, 1.3D-16, -3.4D-14, r^2= 5.0D+00 42091 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42092 ----- ------------ --------------- ----- ------------ --------------- 42093 21 -1.091192 1 Xe pz 18 0.992718 1 Xe pz 42094 19 -0.659798 1 Xe px 16 0.600255 1 Xe px 42095 20 -0.408010 1 Xe py 15 0.399799 1 Xe pz 42096 17 0.371190 1 Xe py 13 0.241741 1 Xe px 42097 12 0.170798 1 Xe pz 42098 42099 Vector 30 Occ=0.000000D+00 E= 2.311762D-01 42100 MO Center= 2.2D-14, 4.0D-14, -1.5D-14, r^2= 5.0D+00 42101 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42102 ----- ------------ --------------- ----- ------------ --------------- 42103 19 -1.009421 1 Xe px 16 0.918326 1 Xe px 42104 21 0.769576 1 Xe pz 18 -0.700126 1 Xe pz 42105 20 -0.425826 1 Xe py 17 0.387398 1 Xe py 42106 13 0.369839 1 Xe px 15 -0.281963 1 Xe pz 42107 10 0.157999 1 Xe px 14 0.156017 1 Xe py 42108 42109 Vector 31 Occ=0.000000D+00 E= 2.311762D-01 42110 MO Center= -9.4D-14, 1.6D-13, -2.7D-15, r^2= 5.0D+00 42111 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42112 ----- ------------ --------------- ----- ------------ --------------- 42113 20 -1.201959 1 Xe py 17 1.093489 1 Xe py 42114 19 0.581585 1 Xe px 16 -0.529101 1 Xe px 42115 14 0.440382 1 Xe py 13 -0.213085 1 Xe px 42116 11 0.188135 1 Xe py 42117 42118 Vector 32 Occ=0.000000D+00 E= 3.272382D-01 42119 MO Center= 5.7D-15, -4.3D-14, 2.2D-14, r^2= 1.9D+00 42120 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42121 ----- ------------ --------------- ----- ------------ --------------- 42122 35 1.491676 1 Xe dxy 38 -0.832721 1 Xe dyz 42123 36 -0.621130 1 Xe dxz 29 0.506668 1 Xe dxy 42124 32 -0.282845 1 Xe dyz 30 -0.210975 1 Xe dxz 42125 23 -0.180078 1 Xe dxy 42126 42127 Vector 33 Occ=0.000000D+00 E= 3.272382D-01 42128 MO Center= -4.8D-15, -5.5D-15, -7.7D-15, r^2= 1.9D+00 42129 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42130 ----- ------------ --------------- ----- ------------ --------------- 42131 38 1.567204 1 Xe dyz 35 0.915753 1 Xe dxy 42132 32 0.532322 1 Xe dyz 29 0.311048 1 Xe dxy 42133 26 -0.189196 1 Xe dyz 42134 42135 Vector 34 Occ=0.000000D+00 E= 3.272382D-01 42136 MO Center= 3.4D-15, -2.8D-15, -3.1D-15, r^2= 1.9D+00 42137 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42138 ----- ------------ --------------- ----- ------------ --------------- 42139 36 1.705551 1 Xe dxz 30 0.579313 1 Xe dxz 42140 35 0.490575 1 Xe dxy 38 -0.393439 1 Xe dyz 42141 24 -0.205897 1 Xe dxz 29 0.166630 1 Xe dxy 42142 42143 Vector 35 Occ=0.000000D+00 E= 3.272382D-01 42144 MO Center= -1.2D-15, 9.7D-17, 4.9D-16, r^2= 1.9D+00 42145 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42146 ----- ------------ --------------- ----- ------------ --------------- 42147 34 0.992367 1 Xe dxx 39 -0.791950 1 Xe dzz 42148 28 0.337071 1 Xe dxx 33 -0.268996 1 Xe dzz 42149 37 -0.200417 1 Xe dyy 42150 42151 Vector 36 Occ=0.000000D+00 E= 3.272382D-01 42152 MO Center= 5.3D-17, 1.6D-15, 5.0D-16, r^2= 1.9D+00 42153 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42154 ----- ------------ --------------- ----- ------------ --------------- 42155 37 1.030189 1 Xe dyy 39 -0.688656 1 Xe dzz 42156 31 0.349917 1 Xe dyy 34 -0.341533 1 Xe dxx 42157 33 -0.233911 1 Xe dzz 42158 42159 Vector 37 Occ=0.000000D+00 E= 1.205537D+00 42160 MO Center= -5.4D-16, 9.0D-16, 4.2D-16, r^2= 2.8D+00 42161 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 42162 ----- ------------ --------------- ----- ------------ --------------- 42163 6 5.793945 1 Xe s 34 -2.747403 1 Xe dxx 42164 37 -2.747403 1 Xe dyy 39 -2.747403 1 Xe dzz 42165 28 1.548730 1 Xe dxx 31 1.548730 1 Xe dyy 42166 33 1.548730 1 Xe dzz 5 -1.410258 1 Xe s 42167 4 1.336692 1 Xe s 2 -0.151878 1 Xe s 42168 42169 42170 Task times cpu: 1.6s wall: 1.6s 42171 42172 42173 NWChem Input Module 42174 ------------------- 42175 42176 42177 Summary of allocated global arrays 42178----------------------------------- 42179 No active global arrays 42180 42181 42182 42183 GA Statistics for process 0 42184 ------------------------------ 42185 42186 create destroy get put acc scatter gather read&inc 42187calls: 1.38e+04 1.38e+04 9.32e+04 1.15e+05 1.43e+04 0 0 3.18e+04 42188number of processes/call 1.29e+00 1.17e+00 1.63e+00 0.00e+00 0.00e+00 42189bytes total: 3.86e+08 1.28e+08 1.74e+08 0.00e+00 0.00e+00 2.54e+05 42190bytes remote: 2.49e+07 1.13e+07 1.82e+07 0.00e+00 0.00e+00 0.00e+00 42191Max memory consumed for GA by this process: 438048 bytes 42192 42193MA_summarize_allocated_blocks: starting scan ... 42194MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 42195MA usage statistics: 42196 42197 allocation statistics: 42198 heap stack 42199 ---- ----- 42200 current number of blocks 0 0 42201 maximum number of blocks 23 56 42202 current total bytes 0 0 42203 maximum total bytes 2930968 32216520 42204 maximum total K-bytes 2931 32217 42205 maximum total M-bytes 3 33 42206 42207 42208 CITATION 42209 -------- 42210 Please cite the following reference when publishing 42211 results obtained with NWChem: 42212 42213 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 42214 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 42215 E. Apra, T.L. Windus, W.A. de Jong 42216 "NWChem: a comprehensive and scalable open-source 42217 solution for large scale molecular simulations" 42218 Comput. Phys. Commun. 181, 1477 (2010) 42219 doi:10.1016/j.cpc.2010.04.018 42220 42221 AUTHORS 42222 ------- 42223 E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, 42224 T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, 42225 J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, 42226 S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, 42227 F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, 42228 A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, 42229 P.-D. Fan, A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein, 42230 D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, 42231 A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, 42232 A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, 42233 H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, 42234 K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, 42235 H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, 42236 A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, 42237 R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, 42238 K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, 42239 A. T. Wong, Z. Zhang. 42240 42241 Total times cpu: 280.5s wall: 282.7s 42242