1 argument 1 = nwxc_ad_nwdft_1ne.nw 2All connections between all procs tested: SUCCESS 3 4 5 6============================== echo of input deck ============================== 7# $Id: nwxc_nwdft_1ne.nw 25441 2014-04-04 04:43:37Z d3y133 $ 8echo 9start nwxc_dat 10 11geometry 12 Ne 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 18Ne S 19 7883.8261000 0.0020375 20 1184.4055000 0.0155468 21 269.6730900 0.0759638 22 75.9416520 0.2511027 23 24.3210950 0.4804765 24 8.1832559 0.3251142 25Ne S 26 17.4495240 -0.0790100 27 1.5516316 0.5676274 28Ne S 29 0.4476985 1.0000000 30Ne P 31 52.9038080 0.0187911 32 12.1233610 0.1157605 33 3.5859225 0.3342627 34 1.0921634 0.4778038 35Ne P 36 0.2994419 1.0000000 37Ne D 38 1.2000000 1.0000000 39end 40 41# LDA exchange 42 43set "dft:weight derivatives" T 44#set "dft:pstat" T 45dft 46 vectors input atomic 47 xc new autodiff slater 48end 49task dft energy 50 51# GGA exchange 52 53dft 54 vectors input atomic 55 xc new autodiff becke86b 56end 57task dft energy 58 59dft 60 vectors input atomic 61 xc new autodiff becke88 62end 63task dft energy 64 65dft 66 vectors input atomic 67 xc new autodiff xbecke97 68end 69task dft energy 70 71dft 72 vectors input atomic 73 xc new autodiff xbecke97-1 74end 75task dft energy 76 77#dft 78# vectors input atomic 79# xc new autodiff xbecke97-2 80#end 81#task dft energy 82 83#dft 84# vectors input atomic 85# xc new autodiff xbecke97-3 86#end 87#task dft energy 88 89#dft 90# vectors input atomic 91# xc new autodiff xbecke97-d 92#end 93#task dft energy 94 95#dft 96# vectors input atomic 97# xc new autodiff xbecke97gga1 98#end 99#task dft energy 100 101#dft 102# vectors input atomic 103# xc new autodiff xbecke98 104#end 105#task dft energy 106 107dft 108 vectors input atomic 109 xc new autodiff mpw91 110end 111task dft energy 112 113dft 114 vectors input atomic 115 xc new autodiff optx 116end 117task dft energy 118 119dft 120 vectors input atomic 121 xc new autodiff xperdew91 122end 123task dft energy 124 125dft 126 vectors input atomic 127 xc new autodiff xpw6b95 128end 129task dft energy 130 131dft 132 vectors input atomic 133 xc new autodiff xpwb6k 134end 135task dft energy 136 137dft 138 direct 139 vectors input atomic 140 xc new autodiff xbnl07 141# cam 0.5 cam_alpha 0.0 cam_beta 1.0 142end 143task dft energy 144 145dft 146 direct 147 vectors input atomic 148 xc new autodiff xcamb88 149# cam 0.33 cam_alpha 0.19 cam_beta 0.46 150end 151task dft energy 152 153dft 154 direct 155 vectors input atomic 156 xc new autodiff xcamlsd 157# cam 0.3 cam_alpha 0.5 cam_beta 0.5 158end 159task dft energy 160 161#set dft:cam_exch F 162set dft:direct F 163#unset int:cando_txs 164 165dft 166 vectors input atomic 167 xc new autodiff xft97 168end 169task dft energy 170 171dft 172 vectors input atomic 173 xc new autodiff gill96 174end 175task dft energy 176 177dft 178 vectors input atomic 179 xc new autodiff xpbe96 180end 181task dft energy 182 183dft 184 vectors input atomic 185 xc new autodiff xsogga 186end 187task dft energy 188 189dft 190 vectors input atomic 191 xc new autodiff xsogga11 192end 193task dft energy 194 195dft 196 vectors input atomic 197 xc new autodiff xsogga11-x 198end 199task dft energy 200 201dft 202 vectors input atomic 203 xc new autodiff xrevpbe 204end 205task dft energy 206 207dft 208 vectors input atomic 209 xc new autodiff xrpbe 210end 211task dft energy 212 213dft 214 vectors input atomic 215 xc new autodiff xpkzb99 216end 217task dft energy 218 219dft 220 vectors input atomic 221 xc new autodiff xtpss03 222end 223task dft energy 224 225dft 226 vectors input atomic 227 xc new autodiff xm05 228end 229task dft energy 230 231dft 232 vectors input atomic 233 xc new autodiff xm05-2x 234end 235task dft energy 236 237dft 238 vectors input atomic 239 xc new autodiff xm06 240end 241task dft energy 242 243dft 244 vectors input atomic 245 xc new autodiff xm06-l 246end 247task dft energy 248 249dft 250 vectors input atomic 251 xc new autodiff xm06-2x 252end 253task dft energy 254 255dft 256 vectors input atomic 257 xc new autodiff xm06-hf 258end 259task dft energy 260 261dft 262 vectors input atomic 263 xc new autodiff xm08-hx 264end 265task dft energy 266 267dft 268 vectors input atomic 269 xc new autodiff xm08-so 270end 271task dft energy 272 273dft 274 vectors input atomic 275 xc new autodiff xm11-l 276end 277task dft energy 278 279dft 280 direct 281 vectors input atomic 282 xc new autodiff xm11 283end 284task dft energy 285 286dft 287 direct 288 vectors input atomic 289 xc new autodiff xwpbe 1.00 hfexch 1.00 290# cam 0.3 cam_alpha 0.00 cam_beta 1.00 291end 292task dft energy 293 294#set dft:cam_exch F 295set dft:direct F 296#unset int:cando_txs 297 298# meta-GGA exchange 299 300dft 301 vectors input atomic 302 xc new autodiff xvs98 303end 304task dft energy 305 306# Hartree-Fock exchange + VNW_X correlation 307 308dft 309 vectors input atomic 310 xc new autodiff hfexch vwn_1 311end 312task dft energy 313 314dft 315 vectors input atomic 316 xc new autodiff hfexch vwn_1_rpa 317end 318task dft energy 319 320dft 321 vectors input atomic 322 xc new autodiff hfexch vwn_2 323end 324task dft energy 325 326dft 327 vectors input atomic 328 xc new autodiff hfexch vwn_3 329end 330task dft energy 331 332dft 333 vectors input atomic 334 xc new autodiff hfexch vwn_4 335end 336task dft energy 337 338dft 339 vectors input atomic 340 xc new autodiff hfexch vwn_5 341end 342task dft energy 343 344# Hartree-Fock exchange + LDA(PW91) correlation 345 346dft 347 vectors input atomic 348 xc new autodiff hfexch pw91lda 349end 350task dft energy 351 352# Hartree-Fock exchange + GGA correlation 353 354dft 355 vectors input atomic 356 xc new autodiff hfexch cbecke97 357end 358task dft energy 359 360dft 361 vectors input atomic 362 xc new autodiff hfexch cbecke97-1 363end 364task dft energy 365 366#dft 367# vectors input atomic 368# xc new autodiff hfexch cbecke97-2 369#end 370#task dft energy 371 372#dft 373# vectors input atomic 374# xc new autodiff hfexch cbecke97-3 375#end 376#task dft energy 377 378#dft 379# vectors input atomic 380# xc new autodiff hfexch cbecke97-d 381#end 382#task dft energy 383 384#dft 385# vectors input atomic 386# xc new autodiff hfexch cbecke97gga1 387#end 388#task dft energy 389 390#dft 391# vectors input atomic 392# xc new autodiff hfexch cbecke98 393#end 394#task dft energy 395 396dft 397 vectors input atomic 398 xc new autodiff hfexch lyp 399end 400task dft energy 401 402dft 403 vectors input atomic 404 xc new autodiff hfexch perdew81 405end 406task dft energy 407 408dft 409 vectors input atomic 410 xc new autodiff hfexch perdew86 411end 412task dft energy 413 414dft 415 vectors input atomic 416 xc new autodiff hfexch perdew91 417end 418task dft energy 419 420dft 421 vectors input atomic 422 xc new autodiff hfexch op 423end 424task dft energy 425 426dft 427 vectors input atomic 428 xc new autodiff hfexch optc 429end 430task dft energy 431 432dft 433 vectors input atomic 434 xc new autodiff hfexch cft97 435end 436task dft energy 437 438dft 439 vectors input atomic 440 xc new autodiff hfexch cpbe96 441end 442task dft energy 443 444dft 445 vectors input atomic 446 xc new autodiff hfexch cpkzb99 447end 448task dft energy 449 450dft 451 vectors input atomic 452 xc new autodiff hfexch csogga11 453end 454task dft energy 455 456dft 457 vectors input atomic 458 xc new autodiff hfexch csogga11-x 459end 460task dft energy 461 462dft 463 vectors input atomic 464 xc new autodiff hfexch ctpss03 465end 466task dft energy 467 468dft 469 vectors input atomic 470 xc new autodiff hfexch cm05 471end 472task dft energy 473 474dft 475 vectors input atomic 476 xc new autodiff hfexch cm05-2x 477end 478task dft energy 479 480dft 481 vectors input atomic 482 xc new autodiff hfexch cm06 483end 484task dft energy 485 486dft 487 vectors input atomic 488 xc new autodiff hfexch cm06-l 489end 490task dft energy 491 492dft 493 vectors input atomic 494 xc new autodiff hfexch cm06-2x 495end 496task dft energy 497 498dft 499 vectors input atomic 500 xc new autodiff hfexch cm06-hf 501end 502task dft energy 503 504dft 505 vectors input atomic 506 xc new autodiff hfexch cm08-hx 507end 508task dft energy 509 510dft 511 vectors input atomic 512 xc new autodiff hfexch cm08-so 513end 514task dft energy 515 516dft 517 vectors input atomic 518 xc new autodiff hfexch cm11 519end 520task dft energy 521 522dft 523 vectors input atomic 524 xc new autodiff hfexch cm11-l 525end 526task dft energy 527 528# Hartree-Fock exchange + meta-GGA correlation 529 530dft 531 vectors input atomic 532 xc new autodiff hfexch bc95 533end 534task dft energy 535 536dft 537 vectors input atomic 538 xc new autodiff hfexch cpw6b95 539end 540task dft energy 541 542dft 543 vectors input atomic 544 xc new autodiff hfexch cpwb6k 545end 546task dft energy 547 548dft 549 vectors input atomic 550 xc new autodiff hfexch cvs98 551end 552task dft energy 553 554# GGA exchange + GGA correlation 555 556# GGA exchange-correlation 557 558dft 559 vectors input atomic 560 xc new autodiff acm 561end 562task dft energy 563 564dft 565 vectors input atomic 566 xc new autodiff b1b95 567end 568task dft energy 569 570dft 571 vectors input atomic 572 xc new autodiff b2plyp 573end 574task dft energy 575 576dft 577 vectors input atomic 578 xc new autodiff b3lyp 579end 580task dft energy 581 582dft 583 vectors input atomic 584 xc new autodiff b3p86 585end 586task dft energy 587 588dft 589 vectors input atomic 590 xc new autodiff b3pw91 591end 592task dft energy 593 594dft 595 vectors input atomic 596 xc new autodiff becke97 597end 598task dft energy 599 600dft 601 vectors input atomic 602 xc new autodiff becke97-1 603end 604task dft energy 605 606dft 607 vectors input atomic 608 xc new autodiff becke97-2 609end 610task dft energy 611 612dft 613 vectors input atomic 614 xc new autodiff becke97-3 615end 616task dft energy 617 618dft 619 vectors input atomic 620 xc new autodiff becke97-d 621end 622task dft energy 623 624dft 625 vectors input atomic 626 xc new autodiff becke97gga1 627end 628task dft energy 629 630dft 631 vectors input atomic 632 xc new autodiff becke98 633end 634task dft energy 635 636dft 637 vectors input atomic 638 xc new autodiff bb1k 639end 640task dft energy 641 642dft 643 vectors input atomic 644 xc new autodiff beckehandh 645end 646task dft energy 647 648dft 649 vectors input atomic 650 xc new autodiff bhlyp 651end 652task dft energy 653 654dft 655 vectors input atomic 656 xc new autodiff bop 657end 658task dft energy 659 660dft 661 vectors input atomic 662 xc new autodiff mpw1k 663end 664task dft energy 665 666dft 667 vectors input atomic 668 xc new autodiff mpw1b95 669end 670task dft energy 671 672dft 673 vectors input atomic 674 xc new autodiff mpwb1k 675end 676task dft energy 677 678dft 679 vectors input atomic 680 xc new autodiff optx optc 681end 682task dft energy 683 684dft 685 vectors input atomic 686 xc new autodiff pbe96 687end 688task dft energy 689 690dft 691 vectors input atomic 692 xc new autodiff revpbe 693end 694task dft energy 695 696dft 697 vectors input atomic 698 xc new autodiff rpbe 699end 700task dft energy 701 702dft 703 vectors input atomic 704 xc new autodiff pbeop 705end 706task dft energy 707 708dft 709 vectors input atomic 710 xc new autodiff pw6b95 711end 712task dft energy 713 714dft 715 vectors input atomic 716 xc new autodiff pwb6k 717end 718task dft energy 719 720dft 721 vectors input atomic 722 xc new autodiff dldf 723end 724task dft energy 725 726dft 727 vectors input atomic 728 xc new autodiff ft97 729end 730task dft energy 731 732dft 733 vectors input atomic 734 xc new autodiff hcth 735end 736task dft energy 737 738dft 739 vectors input atomic 740 xc new autodiff hcth120 741end 742task dft energy 743 744dft 745 vectors input atomic 746 xc new autodiff hcth147 747end 748task dft energy 749 750dft 751 vectors input atomic 752 xc new autodiff hcth407 753end 754task dft energy 755 756dft 757 vectors input atomic 758 xc new autodiff hcth407p 759end 760task dft energy 761 762dft 763 vectors input atomic 764 xc new autodiff hcthp14 765end 766task dft energy 767 768dft 769 vectors input atomic 770 xc new autodiff pkzb99 771end 772task dft energy 773 774dft 775 vectors input atomic 776 xc new autodiff tpss03 777end 778task dft energy 779 780dft 781 vectors input atomic 782 xc new autodiff xctpssh 783end 784task dft energy 785 786dft 787 vectors input atomic 788 xc new autodiff kt1 789end 790task dft energy 791 792dft 793 vectors input atomic 794 xc new autodiff kt2 795end 796task dft energy 797 798dft 799 vectors input atomic 800 xc new autodiff m05 801end 802task dft energy 803 804dft 805 vectors input atomic 806 xc new autodiff m05-2x 807end 808task dft energy 809 810dft 811 vectors input atomic 812 xc new autodiff m06 813end 814task dft energy 815 816dft 817 vectors input atomic 818 xc new autodiff m06-l 819end 820task dft energy 821 822dft 823 vectors input atomic 824 xc new autodiff m06-2x 825end 826task dft energy 827 828dft 829 vectors input atomic 830 xc new autodiff m06-hf 831end 832task dft energy 833 834dft 835 vectors input atomic 836 xc new autodiff m08-hx 837end 838task dft energy 839 840dft 841 vectors input atomic 842 xc new autodiff m08-so 843end 844task dft energy 845 846dft 847 vectors input atomic 848 xc new autodiff m11-l 849end 850task dft energy 851 852dft 853 direct 854 vectors input atomic 855 xc new autodiff m11 856end 857task dft energy 858 859#set dft:cam_exch F 860set dft:direct F 861#unset int:cando_txs 862 863dft 864 vectors input atomic 865 xc new autodiff s12g 866end 867task dft energy 868 869dft 870 vectors input atomic 871 xc new autodiff s12h 872end 873task dft energy 874 875dft 876 vectors input atomic 877 xc new autodiff sogga 878end 879task dft energy 880 881dft 882 vectors input atomic 883 xc new autodiff sogga11 884end 885task dft energy 886 887dft 888 vectors input atomic 889 xc new autodiff sogga11-x 890end 891task dft energy 892 893dft 894 vectors input atomic 895 xc new autodiff ssb-d 896end 897task dft energy 898 899dft 900 direct 901 vectors input atomic 902 xc new autodiff hse03 903end 904task dft energy 905 906dft 907 direct 908 vectors input atomic 909 xc new autodiff cam-s12g 910end 911task dft energy 912 913dft 914 direct 915 vectors input atomic 916 xc new autodiff cam-s12h 917end 918task dft energy 919 920#set dft:cam_exch F 921set dft:direct F 922#unset int:cando_txs 923================================================================================ 924 925 926 927 928 929 930 Northwest Computational Chemistry Package (NWChem) 6.3 931 ------------------------------------------------------ 932 933 934 Environmental Molecular Sciences Laboratory 935 Pacific Northwest National Laboratory 936 Richland, WA 99352 937 938 Copyright (c) 1994-2013 939 Pacific Northwest National Laboratory 940 Battelle Memorial Institute 941 942 NWChem is an open-source computational chemistry package 943 distributed under the terms of the 944 Educational Community License (ECL) 2.0 945 A copy of the license is included with this distribution 946 in the LICENSE.TXT file 947 948 ACKNOWLEDGMENT 949 -------------- 950 951 This software and its documentation were developed at the 952 EMSL at Pacific Northwest National Laboratory, a multiprogram 953 national laboratory, operated for the U.S. Department of Energy 954 by Battelle under Contract Number DE-AC05-76RL01830. Support 955 for this work was provided by the Department of Energy Office 956 of Biological and Environmental Research, Office of Basic 957 Energy Sciences, and the Office of Advanced Scientific Computing. 958 959 960 Job information 961 --------------- 962 963 hostname = arcen 964 program = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/../bin/LINUX64/nwchem 965 date = Thu May 21 18:02:53 2015 966 967 compiled = Thu_May_21_17:06:25_2015 968 source = /home/d3y133/nwchem-dev/nwchem-trunk-multivar 969 nwchem branch = Development 970 nwchem revision = 23985 971 ga revision = 10292 972 input = nwxc_ad_nwdft_1ne.nw 973 prefix = nwxc_dat. 974 data base = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.db 975 status = startup 976 nproc = 4 977 time left = -1s 978 979 980 981 Memory information 982 ------------------ 983 984 heap = 13107201 doubles = 100.0 Mbytes 985 stack = 13107201 doubles = 100.0 Mbytes 986 global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) 987 total = 52428802 doubles = 400.0 Mbytes 988 verify = yes 989 hardfail = no 990 991 992 Directory information 993 --------------------- 994 995 0 permanent = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir 996 0 scratch = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir 997 998 999 1000 1001 NWChem Input Module 1002 ------------------- 1003 1004 1005 1006 Scaling coordinates for geometry "geometry" by 1.889725989 1007 (inverse scale = 0.529177249) 1008 1009 1010 1011 Geometry "geometry" -> "" 1012 ------------------------- 1013 1014 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 1015 1016 No. Tag Charge X Y Z 1017 ---- ---------------- ---------- -------------- -------------- -------------- 1018 1 Ne 10.0000 0.00000000 0.00000000 0.00000000 1019 1020 Atomic Mass 1021 ----------- 1022 1023 Ne 19.992440 1024 1025 1026 Effective nuclear repulsion energy (a.u.) 0.0000000000 1027 1028 Nuclear Dipole moment (a.u.) 1029 ---------------------------- 1030 X Y Z 1031 ---------------- ---------------- ---------------- 1032 0.0000000000 0.0000000000 0.0000000000 1033 1034 1035 XYZ format geometry 1036 ------------------- 1037 1 1038 geometry 1039 Ne 0.00000000 0.00000000 0.00000000 1040 1041 library name resolved from: environment 1042 library file name is: < 1043 /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/../src/basis/libraries/> 1044 1045 Basis "ao basis" -> "" (cartesian) 1046 ----- 1047 Ne (Neon) 1048 --------- 1049 Exponent Coefficients 1050 -------------- --------------------------------------------------------- 1051 1 S 7.88382610E+03 0.002037 1052 1 S 1.18440550E+03 0.015547 1053 1 S 2.69673090E+02 0.075964 1054 1 S 7.59416520E+01 0.251103 1055 1 S 2.43210950E+01 0.480476 1056 1 S 8.18325590E+00 0.325114 1057 1058 2 S 1.74495240E+01 -0.079010 1059 2 S 1.55163160E+00 0.567627 1060 1061 3 S 4.47698500E-01 1.000000 1062 1063 4 P 5.29038080E+01 0.018791 1064 4 P 1.21233610E+01 0.115760 1065 4 P 3.58592250E+00 0.334263 1066 4 P 1.09216340E+00 0.477804 1067 1068 5 P 2.99441900E-01 1.000000 1069 1070 6 D 1.20000000E+00 1.000000 1071 1072 1073 1074 Summary of "ao basis" -> "" (cartesian) 1075 ------------------------------------------------------------------------------ 1076 Tag Description Shells Functions and Types 1077 ---------------- ------------------------------ ------ --------------------- 1078 Ne user specified 6 15 3s2p1d 1079 1080 1081 1082 NWChem DFT Module 1083 ----------------- 1084 1085 1086 1087 1088 Summary of "ao basis" -> "ao basis" (cartesian) 1089 ------------------------------------------------------------------------------ 1090 Tag Description Shells Functions and Types 1091 ---------------- ------------------------------ ------ --------------------- 1092 Ne user specified 6 15 3s2p1d 1093 1094 1095 Caching 1-el integrals 1096 1097 General Information 1098 ------------------- 1099 SCF calculation type: DFT 1100 Wavefunction type: closed shell. 1101 No. of atoms : 1 1102 No. of electrons : 10 1103 Alpha electrons : 5 1104 Beta electrons : 5 1105 Charge : 0 1106 Spin multiplicity: 1 1107 Use of symmetry is: off; symmetry adaption is: off 1108 Maximum number of iterations: 30 1109 AO basis - number of functions: 15 1110 number of shells: 6 1111 Convergence on energy requested: 1.00D-06 1112 Convergence on density requested: 1.00D-05 1113 Convergence on gradient requested: 5.00D-04 1114 1115 XC Information 1116 -------------- 1117 Slater Exchange Functional 1.000 local 1118 VWN V Correlation Functional 1.000 local 1119 1120 Grid Information 1121 ---------------- 1122 Grid used for XC integration: medium 1123 Radial quadrature: Mura-Knowles 1124 Angular quadrature: Lebedev. 1125 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 1126 --- ---------- --------- --------- --------- 1127 Ne 0.50 49 3.0 434 1128 Grid pruning is: on 1129 Number of quadrature shells: 49 1130 Spatial weights used: Erf1 1131 1132 Convergence Information 1133 ----------------------- 1134 Convergence aids based upon iterative change in 1135 total energy or number of iterations. 1136 Levelshifting, if invoked, occurs when the 1137 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 1138 DIIS, if invoked, will attempt to extrapolate 1139 using up to (NFOCK): 10 stored Fock matrices. 1140 1141 Damping( 0%) Levelshifting(0.5) DIIS 1142 --------------- ------------------- --------------- 1143 dE on: start ASAP start 1144 dE off: 2 iters 30 iters 30 iters 1145 1146 1147 Screening Tolerance Information 1148 ------------------------------- 1149 Density screening/tol_rho: 1.00D-10 1150 AO Gaussian exp screening on grid/accAOfunc: 14 1151 CD Gaussian exp screening on grid/accCDfunc: 20 1152 XC Gaussian exp screening on grid/accXCfunc: 20 1153 Schwarz screening/accCoul: 1.00D-08 1154 1155 ================================== 1156 === Current Density Functional === 1157 ================================== 1158 1159 1.00000000 Slater Exchange (JC Slater, Phys.Rev. 81, 385 (1951) doi:10.1103/PhysRev.81.385) 1160 1161 Superposition of Atomic Density Guess 1162 ------------------------------------- 1163 1164 Sum of atomic energies: -128.50462544 1165 1166 Non-variational initial energy 1167 ------------------------------ 1168 1169 Total energy = -128.504625 1170 1-e energy = -182.542959 1171 2-e energy = 54.038334 1172 HOMO = -0.852610 1173 LUMO = 1.078259 1174 1175 Time after variat. SCF: 0.1 1176 Time prior to 1st pass: 0.1 1177 1178 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% 1179 1180 1181 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 1182 Record size in doubles = 65536 No. of integs per rec = 43688 1183 Max. records in memory = 2 Max. records in file = 47499998 1184 No. of bits per label = 8 No. of bits per value = 64 1185 1186 1187File balance: exchanges= 0 moved= 0 time= 0.0 1188 1189 1190 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 1191 Record size in doubles = 12289 No. of grid_pts per rec = 3070 1192 Max. records in memory = 3 Max. recs in file = 253312716 1193 1194 1195 Memory utilization after 1st SCF pass: 1196 Heap Space remaining (MW): 12.94 12937919 1197 Stack Space remaining (MW): 13.11 13107024 1198 1199 convergence iter energy DeltaE RMS-Dens Diis-err time 1200 ---------------- ----- ----------------- --------- --------- --------- ------ 1201 d= 0,ls=0.0,diis 1 -127.4544920953 -1.27D+02 1.43D-02 3.05D-01 0.1 1202 d= 0,ls=0.0,diis 2 -127.4540880508 4.04D-04 1.16D-02 8.17D-02 0.1 1203 d= 0,ls=0.0,diis 3 -127.4572914897 -3.20D-03 4.68D-03 3.47D-02 0.1 1204 d= 0,ls=0.0,diis 4 -127.4597877659 -2.50D-03 1.84D-05 7.86D-07 0.1 1205 d= 0,ls=0.0,diis 5 -127.4597878166 -5.08D-08 1.83D-06 5.84D-09 0.1 1206 1207 1208 Total DFT energy = -127.459787816643 1209 One electron energy = -182.070773679052 1210 Coulomb energy = 65.552509371906 1211 Exchange-Corr. energy = -10.941523509498 1212 Nuclear repulsion energy = 0.000000000000 1213 1214 Numeric. integr. density = 9.999999350934 1215 1216 Total iterative time = 0.0s 1217 1218 1219 1220 DFT Final Molecular Orbital Analysis 1221 ------------------------------------ 1222 1223 Vector 1 Occ=2.000000D+00 E=-3.022863D+01 1224 MO Center= -5.5D-18, -5.5D-18, 6.7D-18, r^2= 9.6D-03 1225 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1226 ----- ------------ --------------- ----- ------------ --------------- 1227 1 0.997609 1 Ne s 1228 1229 Vector 2 Occ=2.000000D+00 E=-1.253941D+00 1230 MO Center= 4.8D-16, 4.5D-16, 3.5D-16, r^2= 2.8D-01 1231 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1232 ----- ------------ --------------- ----- ------------ --------------- 1233 2 0.556074 1 Ne s 3 0.536644 1 Ne s 1234 1 -0.260439 1 Ne s 1235 1236 Vector 3 Occ=2.000000D+00 E=-4.315185D-01 1237 MO Center= 9.3D-17, 6.4D-17, -2.5D-17, r^2= 3.6D-01 1238 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1239 ----- ------------ --------------- ----- ------------ --------------- 1240 6 0.741052 1 Ne pz 9 0.313722 1 Ne pz 1241 5 -0.219045 1 Ne py 4 -0.201812 1 Ne px 1242 1243 Vector 4 Occ=2.000000D+00 E=-4.315185D-01 1244 MO Center= 4.7D-17, -2.5D-17, 1.0D-17, r^2= 3.6D-01 1245 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1246 ----- ------------ --------------- ----- ------------ --------------- 1247 5 -0.581804 1 Ne py 4 0.546660 1 Ne px 1248 8 -0.246305 1 Ne py 7 0.231427 1 Ne px 1249 1250 Vector 5 Occ=2.000000D+00 E=-4.315185D-01 1251 MO Center= -5.5D-16, -4.8D-16, -2.9D-16, r^2= 3.6D-01 1252 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1253 ----- ------------ --------------- ----- ------------ --------------- 1254 4 0.546170 1 Ne px 5 0.501388 1 Ne py 1255 6 0.296943 1 Ne pz 7 0.231219 1 Ne px 1256 8 0.212261 1 Ne py 1257 1258 Vector 6 Occ=0.000000D+00 E= 8.147183D-01 1259 MO Center= 7.8D-16, 2.0D-16, -8.8D-16, r^2= 1.1D+00 1260 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1261 ----- ------------ --------------- ----- ------------ --------------- 1262 9 0.809101 1 Ne pz 7 -0.683749 1 Ne px 1263 6 -0.597683 1 Ne pz 4 0.505086 1 Ne px 1264 8 -0.173825 1 Ne py 1265 1266 Vector 7 Occ=0.000000D+00 E= 8.147183D-01 1267 MO Center= -4.1D-16, 6.5D-16, -2.1D-16, r^2= 1.1D+00 1268 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1269 ----- ------------ --------------- ----- ------------ --------------- 1270 8 0.925382 1 Ne py 5 -0.683580 1 Ne py 1271 7 -0.497076 1 Ne px 4 0.367190 1 Ne px 1272 9 -0.221259 1 Ne pz 6 0.163444 1 Ne pz 1273 1274 Vector 8 Occ=0.000000D+00 E= 8.147183D-01 1275 MO Center= 2.1D-16, 1.2D-16, 1.5D-16, r^2= 1.1D+00 1276 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1277 ----- ------------ --------------- ----- ------------ --------------- 1278 9 0.669904 1 Ne pz 7 0.661645 1 Ne px 1279 8 0.515582 1 Ne py 6 -0.494859 1 Ne pz 1280 4 -0.488758 1 Ne px 5 -0.380861 1 Ne py 1281 1282 Vector 9 Occ=0.000000D+00 E= 1.087708D+00 1283 MO Center= -5.4D-16, -8.9D-16, 9.1D-16, r^2= 9.2D-01 1284 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1285 ----- ------------ --------------- ----- ------------ --------------- 1286 3 2.618567 1 Ne s 2 -1.482583 1 Ne s 1287 10 -0.546654 1 Ne dxx 13 -0.546654 1 Ne dyy 1288 15 -0.546654 1 Ne dzz 1289 1290 Vector 10 Occ=0.000000D+00 E= 2.650268D+00 1291 MO Center= 3.5D-17, 1.4D-17, -1.6D-16, r^2= 4.1D-01 1292 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1293 ----- ------------ --------------- ----- ------------ --------------- 1294 12 1.681081 1 Ne dxz 14 -0.349175 1 Ne dyz 1295 11 -0.183497 1 Ne dxy 1296 1297 Vector 11 Occ=0.000000D+00 E= 2.650268D+00 1298 MO Center= -2.2D-17, -2.6D-17, 2.6D-17, r^2= 4.1D-01 1299 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1300 ----- ------------ --------------- ----- ------------ --------------- 1301 14 1.635296 1 Ne dyz 12 0.380509 1 Ne dxz 1302 10 0.218763 1 Ne dxx 13 -0.195302 1 Ne dyy 1303 1304 Vector 12 Occ=0.000000D+00 E= 2.650268D+00 1305 MO Center= -4.2D-16, -1.3D-16, -4.8D-17, r^2= 4.1D-01 1306 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1307 ----- ------------ --------------- ----- ------------ --------------- 1308 10 0.859826 1 Ne dxx 13 -0.810703 1 Ne dyy 1309 14 -0.422137 1 Ne dyz 11 -0.152845 1 Ne dxy 1310 1311 Vector 13 Occ=0.000000D+00 E= 2.650268D+00 1312 MO Center= 8.2D-17, -1.3D-16, -1.1D-17, r^2= 4.1D-01 1313 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1314 ----- ------------ --------------- ----- ------------ --------------- 1315 11 1.708208 1 Ne dxy 12 0.165524 1 Ne dxz 1316 14 -0.158848 1 Ne dyz 1317 1318 Vector 14 Occ=0.000000D+00 E= 2.650268D+00 1319 MO Center= -1.0D-17, -1.2D-17, 6.0D-17, r^2= 4.1D-01 1320 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1321 ----- ------------ --------------- ----- ------------ --------------- 1322 15 0.995774 1 Ne dzz 13 -0.538277 1 Ne dyy 1323 10 -0.457497 1 Ne dxx 1324 1325 Vector 15 Occ=0.000000D+00 E= 4.806081D+00 1326 MO Center= 1.9D-17, 4.2D-17, 4.1D-17, r^2= 5.6D-01 1327 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1328 ----- ------------ --------------- ----- ------------ --------------- 1329 3 2.651570 1 Ne s 10 -1.416252 1 Ne dxx 1330 13 -1.416252 1 Ne dyy 15 -1.416252 1 Ne dzz 1331 1 -0.442698 1 Ne s 2 0.394288 1 Ne s 1332 1333 1334 Parallel integral file used 4 records with 0 large values 1335 1336 1337 Task times cpu: 0.1s wall: 0.1s 1338 1339 1340 NWChem Input Module 1341 ------------------- 1342 1343 1344 1345 NWChem DFT Module 1346 ----------------- 1347 1348 1349 1350 1351 Summary of "ao basis" -> "ao basis" (cartesian) 1352 ------------------------------------------------------------------------------ 1353 Tag Description Shells Functions and Types 1354 ---------------- ------------------------------ ------ --------------------- 1355 Ne user specified 6 15 3s2p1d 1356 1357 1358 Caching 1-el integrals 1359 1360 General Information 1361 ------------------- 1362 SCF calculation type: DFT 1363 Wavefunction type: closed shell. 1364 No. of atoms : 1 1365 No. of electrons : 10 1366 Alpha electrons : 5 1367 Beta electrons : 5 1368 Charge : 0 1369 Spin multiplicity: 1 1370 Use of symmetry is: off; symmetry adaption is: off 1371 Maximum number of iterations: 30 1372 AO basis - number of functions: 15 1373 number of shells: 6 1374 Convergence on energy requested: 1.00D-06 1375 Convergence on density requested: 1.00D-05 1376 Convergence on gradient requested: 5.00D-04 1377 1378 XC Information 1379 -------------- 1380 Slater Exchange Functional 1.000 local 1381 VWN V Correlation Functional 1.000 local 1382 1383 Grid Information 1384 ---------------- 1385 Grid used for XC integration: medium 1386 Radial quadrature: Mura-Knowles 1387 Angular quadrature: Lebedev. 1388 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 1389 --- ---------- --------- --------- --------- 1390 Ne 0.50 49 3.0 434 1391 Grid pruning is: on 1392 Number of quadrature shells: 49 1393 Spatial weights used: Erf1 1394 1395 Convergence Information 1396 ----------------------- 1397 Convergence aids based upon iterative change in 1398 total energy or number of iterations. 1399 Levelshifting, if invoked, occurs when the 1400 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 1401 DIIS, if invoked, will attempt to extrapolate 1402 using up to (NFOCK): 10 stored Fock matrices. 1403 1404 Damping( 0%) Levelshifting(0.5) DIIS 1405 --------------- ------------------- --------------- 1406 dE on: start ASAP start 1407 dE off: 2 iters 30 iters 30 iters 1408 1409 1410 Screening Tolerance Information 1411 ------------------------------- 1412 Density screening/tol_rho: 1.00D-10 1413 AO Gaussian exp screening on grid/accAOfunc: 14 1414 CD Gaussian exp screening on grid/accCDfunc: 20 1415 XC Gaussian exp screening on grid/accXCfunc: 20 1416 Schwarz screening/accCoul: 1.00D-08 1417 1418 ================================== 1419 === Current Density Functional === 1420 ================================== 1421 1422 1.00000000 Becke86B Exchange (AD Becke, J.Chem.Phys. 85, 7184 (1986) doi:10.1063/1.451353) 1423 1424 Superposition of Atomic Density Guess 1425 ------------------------------------- 1426 1427 Sum of atomic energies: -128.50462544 1428 1429 Non-variational initial energy 1430 ------------------------------ 1431 1432 Total energy = -128.504625 1433 1-e energy = -182.542959 1434 2-e energy = 54.038334 1435 HOMO = -0.852610 1436 LUMO = 1.078259 1437 1438 Time after variat. SCF: 0.1 1439 Time prior to 1st pass: 0.1 1440 1441 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% 1442 1443 1444 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 1445 Record size in doubles = 65536 No. of integs per rec = 43688 1446 Max. records in memory = 2 Max. records in file = 47499998 1447 No. of bits per label = 8 No. of bits per value = 64 1448 1449 1450File balance: exchanges= 0 moved= 0 time= 0.0 1451 1452 1453 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 1454 Record size in doubles = 12289 No. of grid_pts per rec = 3070 1455 Max. records in memory = 3 Max. recs in file = 253312716 1456 1457 1458 Memory utilization after 1st SCF pass: 1459 Heap Space remaining (MW): 12.94 12937919 1460 Stack Space remaining (MW): 13.11 13107024 1461 1462 convergence iter energy DeltaE RMS-Dens Diis-err time 1463 ---------------- ----- ----------------- --------- --------- --------- ------ 1464 d= 0,ls=0.0,diis 1 -128.5676606007 -1.29D+02 1.08D-02 8.85D-02 0.1 1465 d= 0,ls=0.0,diis 2 -128.5675751332 8.55D-05 6.97D-03 3.25D-02 0.2 1466 d= 0,ls=0.0,diis 3 -128.5691400009 -1.56D-03 2.53D-03 1.02D-02 0.2 1467 d= 0,ls=0.0,diis 4 -128.5698749896 -7.35D-04 7.66D-06 1.18D-07 0.2 1468 d= 0,ls=0.0,diis 5 -128.5698749976 -8.02D-09 4.77D-07 3.83D-10 0.2 1469 1470 1471 Total DFT energy = -128.569874997640 1472 One electron energy = -182.248714580806 1473 Coulomb energy = 65.760923452798 1474 Exchange-Corr. energy = -12.082083869632 1475 Nuclear repulsion energy = 0.000000000000 1476 1477 Numeric. integr. density = 9.999999362655 1478 1479 Total iterative time = 0.1s 1480 1481 1482 1483 DFT Final Molecular Orbital Analysis 1484 ------------------------------------ 1485 1486 Vector 1 Occ=2.000000D+00 E=-3.050330D+01 1487 MO Center= -5.3D-18, -1.1D-18, -1.0D-18, r^2= 9.5D-03 1488 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1489 ----- ------------ --------------- ----- ------------ --------------- 1490 1 0.999204 1 Ne s 1491 1492 Vector 2 Occ=2.000000D+00 E=-1.281663D+00 1493 MO Center= 6.6D-17, 2.1D-17, 4.0D-17, r^2= 2.8D-01 1494 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1495 ----- ------------ --------------- ----- ------------ --------------- 1496 2 0.565181 1 Ne s 3 0.533108 1 Ne s 1497 1 -0.260084 1 Ne s 1498 1499 Vector 3 Occ=2.000000D+00 E=-4.440447D-01 1500 MO Center= -3.3D-17, 2.1D-17, 8.0D-17, r^2= 3.6D-01 1501 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1502 ----- ------------ --------------- ----- ------------ --------------- 1503 5 0.649022 1 Ne py 6 -0.406003 1 Ne pz 1504 8 0.271500 1 Ne py 4 -0.235406 1 Ne px 1505 9 -0.169840 1 Ne pz 1506 1507 Vector 4 Occ=2.000000D+00 E=-4.440447D-01 1508 MO Center= -2.5D-17, -1.2D-16, -1.7D-16, r^2= 3.6D-01 1509 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1510 ----- ------------ --------------- ----- ------------ --------------- 1511 6 0.493266 1 Ne pz 5 0.463768 1 Ne py 1512 4 0.427891 1 Ne px 9 0.206344 1 Ne pz 1513 8 0.194005 1 Ne py 7 0.178997 1 Ne px 1514 1515 Vector 5 Occ=2.000000D+00 E=-4.440447D-01 1516 MO Center= 4.5D-17, 2.5D-17, -2.7D-17, r^2= 3.6D-01 1517 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1518 ----- ------------ --------------- ----- ------------ --------------- 1519 4 0.634804 1 Ne px 6 -0.483046 1 Ne pz 1520 7 0.265553 1 Ne px 9 -0.202069 1 Ne pz 1521 1522 Vector 6 Occ=0.000000D+00 E= 8.011814D-01 1523 MO Center= 7.7D-17, -1.8D-16, 2.2D-16, r^2= 1.1D+00 1524 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1525 ----- ------------ --------------- ----- ------------ --------------- 1526 9 0.770742 1 Ne pz 8 -0.666566 1 Ne py 1527 6 -0.567200 1 Ne pz 5 0.490536 1 Ne py 1528 7 0.340706 1 Ne px 4 -0.250731 1 Ne px 1529 1530 Vector 7 Occ=0.000000D+00 E= 8.011814D-01 1531 MO Center= -5.1D-16, 6.6D-16, 8.0D-16, r^2= 1.1D+00 1532 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1533 ----- ------------ --------------- ----- ------------ --------------- 1534 9 0.743108 1 Ne pz 8 0.622172 1 Ne py 1535 6 -0.546864 1 Ne pz 7 -0.463818 1 Ne px 1536 5 -0.457866 1 Ne py 4 0.341330 1 Ne px 1537 1538 Vector 8 Occ=0.000000D+00 E= 8.011814D-01 1539 MO Center= -1.5D-16, -9.6D-17, 2.5D-17, r^2= 1.1D+00 1540 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1541 ----- ------------ --------------- ----- ------------ --------------- 1542 7 0.907319 1 Ne px 4 -0.667709 1 Ne px 1543 8 0.568354 1 Ne py 5 -0.418260 1 Ne py 1544 1545 Vector 9 Occ=0.000000D+00 E= 1.075930D+00 1546 MO Center= 5.1D-16, -3.6D-16, -1.0D-15, r^2= 9.2D-01 1547 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1548 ----- ------------ --------------- ----- ------------ --------------- 1549 3 2.618471 1 Ne s 2 -1.480128 1 Ne s 1550 10 -0.545133 1 Ne dxx 13 -0.545133 1 Ne dyy 1551 15 -0.545133 1 Ne dzz 1552 1553 Vector 10 Occ=0.000000D+00 E= 2.644024D+00 1554 MO Center= 1.6D-16, 9.2D-17, 4.8D-17, r^2= 4.1D-01 1555 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1556 ----- ------------ --------------- ----- ------------ --------------- 1557 12 1.126240 1 Ne dxz 14 0.686512 1 Ne dyz 1558 11 -0.596683 1 Ne dxy 10 -0.547812 1 Ne dxx 1559 13 0.305372 1 Ne dyy 15 0.242440 1 Ne dzz 1560 1561 Vector 11 Occ=0.000000D+00 E= 2.644024D+00 1562 MO Center= -4.1D-18, -8.2D-17, -1.0D-16, r^2= 4.1D-01 1563 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1564 ----- ------------ --------------- ----- ------------ --------------- 1565 12 -0.866720 1 Ne dxz 11 0.805653 1 Ne dxy 1566 14 0.783503 1 Ne dyz 10 -0.548021 1 Ne dxx 1567 13 0.419664 1 Ne dyy 1568 1569 Vector 12 Occ=0.000000D+00 E= 2.644024D+00 1570 MO Center= 9.1D-17, 6.3D-17, 1.0D-16, r^2= 4.1D-01 1571 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1572 ----- ------------ --------------- ----- ------------ --------------- 1573 14 1.191539 1 Ne dyz 15 -0.632118 1 Ne dzz 1574 10 0.615737 1 Ne dxx 1575 1576 Vector 13 Occ=0.000000D+00 E= 2.644024D+00 1577 MO Center= -3.6D-17, -5.4D-17, 3.0D-17, r^2= 4.1D-01 1578 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1579 ----- ------------ --------------- ----- ------------ --------------- 1580 11 0.859674 1 Ne dxy 12 0.705799 1 Ne dxz 1581 14 -0.647432 1 Ne dyz 13 0.604969 1 Ne dyy 1582 15 -0.550315 1 Ne dzz 1583 1584 Vector 14 Occ=0.000000D+00 E= 2.644024D+00 1585 MO Center= -1.0D-16, -7.5D-17, -1.0D-16, r^2= 4.1D-01 1586 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1587 ----- ------------ --------------- ----- ------------ --------------- 1588 11 1.120431 1 Ne dxy 12 0.678548 1 Ne dxz 1589 13 -0.603635 1 Ne dyy 15 0.471516 1 Ne dzz 1590 14 0.275484 1 Ne dyz 1591 1592 Vector 15 Occ=0.000000D+00 E= 4.775766D+00 1593 MO Center= 3.7D-17, -1.8D-17, -6.2D-18, r^2= 5.6D-01 1594 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1595 ----- ------------ --------------- ----- ------------ --------------- 1596 3 2.652369 1 Ne s 10 -1.416834 1 Ne dxx 1597 13 -1.416834 1 Ne dyy 15 -1.416834 1 Ne dzz 1598 1 -0.439325 1 Ne s 2 0.390613 1 Ne s 1599 1600 1601 Parallel integral file used 4 records with 0 large values 1602 1603 1604 Task times cpu: 0.1s wall: 0.1s 1605 1606 1607 NWChem Input Module 1608 ------------------- 1609 1610 1611 1612 NWChem DFT Module 1613 ----------------- 1614 1615 1616 1617 1618 Summary of "ao basis" -> "ao basis" (cartesian) 1619 ------------------------------------------------------------------------------ 1620 Tag Description Shells Functions and Types 1621 ---------------- ------------------------------ ------ --------------------- 1622 Ne user specified 6 15 3s2p1d 1623 1624 1625 Caching 1-el integrals 1626 1627 General Information 1628 ------------------- 1629 SCF calculation type: DFT 1630 Wavefunction type: closed shell. 1631 No. of atoms : 1 1632 No. of electrons : 10 1633 Alpha electrons : 5 1634 Beta electrons : 5 1635 Charge : 0 1636 Spin multiplicity: 1 1637 Use of symmetry is: off; symmetry adaption is: off 1638 Maximum number of iterations: 30 1639 AO basis - number of functions: 15 1640 number of shells: 6 1641 Convergence on energy requested: 1.00D-06 1642 Convergence on density requested: 1.00D-05 1643 Convergence on gradient requested: 5.00D-04 1644 1645 XC Information 1646 -------------- 1647 Slater Exchange Functional 1.000 local 1648 VWN V Correlation Functional 1.000 local 1649 1650 Grid Information 1651 ---------------- 1652 Grid used for XC integration: medium 1653 Radial quadrature: Mura-Knowles 1654 Angular quadrature: Lebedev. 1655 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 1656 --- ---------- --------- --------- --------- 1657 Ne 0.50 49 3.0 434 1658 Grid pruning is: on 1659 Number of quadrature shells: 49 1660 Spatial weights used: Erf1 1661 1662 Convergence Information 1663 ----------------------- 1664 Convergence aids based upon iterative change in 1665 total energy or number of iterations. 1666 Levelshifting, if invoked, occurs when the 1667 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 1668 DIIS, if invoked, will attempt to extrapolate 1669 using up to (NFOCK): 10 stored Fock matrices. 1670 1671 Damping( 0%) Levelshifting(0.5) DIIS 1672 --------------- ------------------- --------------- 1673 dE on: start ASAP start 1674 dE off: 2 iters 30 iters 30 iters 1675 1676 1677 Screening Tolerance Information 1678 ------------------------------- 1679 Density screening/tol_rho: 1.00D-10 1680 AO Gaussian exp screening on grid/accAOfunc: 14 1681 CD Gaussian exp screening on grid/accCDfunc: 20 1682 XC Gaussian exp screening on grid/accXCfunc: 20 1683 Schwarz screening/accCoul: 1.00D-08 1684 1685 ================================== 1686 === Current Density Functional === 1687 ================================== 1688 1689 1.00000000 Becke88 Exchange (AD Becke, Phys.Rev.A 38, 3098 (1988) doi:10.1103/PhysRevA.38.3098) 1690 1691 Superposition of Atomic Density Guess 1692 ------------------------------------- 1693 1694 Sum of atomic energies: -128.50462544 1695 1696 Non-variational initial energy 1697 ------------------------------ 1698 1699 Total energy = -128.504625 1700 1-e energy = -182.542959 1701 2-e energy = 54.038334 1702 HOMO = -0.852610 1703 LUMO = 1.078259 1704 1705 Time after variat. SCF: 0.2 1706 Time prior to 1st pass: 0.2 1707 1708 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% 1709 1710 1711 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 1712 Record size in doubles = 65536 No. of integs per rec = 43688 1713 Max. records in memory = 2 Max. records in file = 47499998 1714 No. of bits per label = 8 No. of bits per value = 64 1715 1716 1717File balance: exchanges= 0 moved= 0 time= 0.0 1718 1719 1720 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 1721 Record size in doubles = 12289 No. of grid_pts per rec = 3070 1722 Max. records in memory = 3 Max. recs in file = 253312716 1723 1724 1725 Memory utilization after 1st SCF pass: 1726 Heap Space remaining (MW): 12.94 12937919 1727 Stack Space remaining (MW): 13.11 13107024 1728 1729 convergence iter energy DeltaE RMS-Dens Diis-err time 1730 ---------------- ----- ----------------- --------- --------- --------- ------ 1731 d= 0,ls=0.0,diis 1 -128.5544140622 -1.29D+02 1.02D-02 8.99D-02 0.2 1732 d= 0,ls=0.0,diis 2 -128.5545495792 -1.36D-04 6.60D-03 2.71D-02 0.2 1733 d= 0,ls=0.0,diis 3 -128.5557225008 -1.17D-03 2.55D-03 1.03D-02 0.3 1734 d= 0,ls=0.0,diis 4 -128.5564640038 -7.42D-04 7.10D-06 1.00D-07 0.3 1735 d= 0,ls=0.0,diis 5 -128.5564640106 -6.75D-09 3.23D-07 1.68D-10 0.3 1736 1737 1738 Total DFT energy = -128.556464010564 1739 One electron energy = -182.269022466282 1740 Coulomb energy = 65.783675064153 1741 Exchange-Corr. energy = -12.071116608434 1742 Nuclear repulsion energy = 0.000000000000 1743 1744 Numeric. integr. density = 9.999999365919 1745 1746 Total iterative time = 0.1s 1747 1748 1749 1750 DFT Final Molecular Orbital Analysis 1751 ------------------------------------ 1752 1753 Vector 1 Occ=2.000000D+00 E=-3.049530D+01 1754 MO Center= -2.2D-18, 1.7D-19, 1.1D-18, r^2= 9.5D-03 1755 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1756 ----- ------------ --------------- ----- ------------ --------------- 1757 1 0.999152 1 Ne s 1758 1759 Vector 2 Occ=2.000000D+00 E=-1.280574D+00 1760 MO Center= 6.3D-17, -3.0D-17, 3.4D-17, r^2= 2.8D-01 1761 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1762 ----- ------------ --------------- ----- ------------ --------------- 1763 2 0.564402 1 Ne s 3 0.532798 1 Ne s 1764 1 -0.259925 1 Ne s 1765 1766 Vector 3 Occ=2.000000D+00 E=-4.433937D-01 1767 MO Center= -7.8D-17, 4.4D-17, -6.2D-18, r^2= 3.6D-01 1768 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1769 ----- ------------ --------------- ----- ------------ --------------- 1770 4 0.597759 1 Ne px 5 -0.436295 1 Ne py 1771 6 0.307943 1 Ne pz 7 0.249217 1 Ne px 1772 8 -0.181900 1 Ne py 1773 1774 Vector 4 Occ=2.000000D+00 E=-4.433937D-01 1775 MO Center= -2.7D-17, -5.8D-17, -1.1D-17, r^2= 3.6D-01 1776 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1777 ----- ------------ --------------- ----- ------------ --------------- 1778 5 0.627296 1 Ne py 4 0.494031 1 Ne px 1779 8 0.261531 1 Ne py 7 0.205971 1 Ne px 1780 1781 Vector 5 Occ=2.000000D+00 E=-4.433937D-01 1782 MO Center= 3.3D-18, 2.4D-17, -2.8D-17, r^2= 3.6D-01 1783 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1784 ----- ------------ --------------- ----- ------------ --------------- 1785 6 0.736707 1 Ne pz 9 0.307147 1 Ne pz 1786 5 0.242165 1 Ne py 4 -0.202771 1 Ne px 1787 1788 Vector 6 Occ=0.000000D+00 E= 8.073067D-01 1789 MO Center= -1.1D-16, -1.9D-16, 4.1D-16, r^2= 1.1D+00 1790 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1791 ----- ------------ --------------- ----- ------------ --------------- 1792 9 0.970687 1 Ne pz 6 -0.713585 1 Ne pz 1793 8 -0.342634 1 Ne py 7 -0.308836 1 Ne px 1794 5 0.251882 1 Ne py 4 0.227036 1 Ne px 1795 1796 Vector 7 Occ=0.000000D+00 E= 8.073067D-01 1797 MO Center= 1.9D-16, 4.5D-16, 1.9D-16, r^2= 1.1D+00 1798 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1799 ----- ------------ --------------- ----- ------------ --------------- 1800 8 0.925132 1 Ne py 5 -0.680096 1 Ne py 1801 9 0.432906 1 Ne pz 7 0.334269 1 Ne px 1802 6 -0.318244 1 Ne pz 4 -0.245732 1 Ne px 1803 1804 Vector 8 Occ=0.000000D+00 E= 8.073067D-01 1805 MO Center= -4.5D-16, 2.0D-16, -4.8D-17, r^2= 1.1D+00 1806 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1807 ----- ------------ --------------- ----- ------------ --------------- 1808 7 0.973599 1 Ne px 4 -0.715726 1 Ne px 1809 8 -0.426315 1 Ne py 5 0.313399 1 Ne py 1810 9 0.159282 1 Ne pz 1811 1812 Vector 9 Occ=0.000000D+00 E= 1.079482D+00 1813 MO Center= 3.7D-16, -4.9D-16, -3.6D-16, r^2= 9.2D-01 1814 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1815 ----- ------------ --------------- ----- ------------ --------------- 1816 3 2.615514 1 Ne s 2 -1.480753 1 Ne s 1817 10 -0.543666 1 Ne dxx 13 -0.543666 1 Ne dyy 1818 15 -0.543666 1 Ne dzz 1819 1820 Vector 10 Occ=0.000000D+00 E= 2.641980D+00 1821 MO Center= -1.2D-16, 3.2D-16, 7.1D-18, r^2= 4.1D-01 1822 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1823 ----- ------------ --------------- ----- ------------ --------------- 1824 14 1.514633 1 Ne dyz 11 0.657586 1 Ne dxy 1825 12 -0.501151 1 Ne dxz 1826 1827 Vector 11 Occ=0.000000D+00 E= 2.641980D+00 1828 MO Center= 3.3D-17, -3.9D-17, 1.5D-17, r^2= 4.1D-01 1829 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1830 ----- ------------ --------------- ----- ------------ --------------- 1831 13 0.897557 1 Ne dyy 10 -0.779099 1 Ne dxx 1832 14 -0.268305 1 Ne dyz 11 0.238007 1 Ne dxy 1833 1834 Vector 12 Occ=0.000000D+00 E= 2.641980D+00 1835 MO Center= -1.8D-17, -1.5D-16, 3.7D-17, r^2= 4.1D-01 1836 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1837 ----- ------------ --------------- ----- ------------ --------------- 1838 11 1.431619 1 Ne dxy 14 -0.760336 1 Ne dyz 1839 12 -0.490400 1 Ne dxz 13 -0.199781 1 Ne dyy 1840 10 0.154953 1 Ne dxx 1841 1842 Vector 13 Occ=0.000000D+00 E= 2.641980D+00 1843 MO Center= 8.9D-17, 1.0D-17, -8.4D-19, r^2= 4.1D-01 1844 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1845 ----- ------------ --------------- ----- ------------ --------------- 1846 15 0.990488 1 Ne dzz 10 -0.600903 1 Ne dxx 1847 13 -0.389585 1 Ne dyy 1848 1849 Vector 14 Occ=0.000000D+00 E= 2.641980D+00 1850 MO Center= 1.5D-16, 6.7D-17, 1.0D-16, r^2= 4.1D-01 1851 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1852 ----- ------------ --------------- ----- ------------ --------------- 1853 12 1.577045 1 Ne dxz 11 0.676599 1 Ne dxy 1854 14 0.224618 1 Ne dyz 1855 1856 Vector 15 Occ=0.000000D+00 E= 4.777062D+00 1857 MO Center= 9.6D-18, -1.3D-18, 3.8D-18, r^2= 5.6D-01 1858 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1859 ----- ------------ --------------- ----- ------------ --------------- 1860 3 2.655347 1 Ne s 10 -1.417399 1 Ne dxx 1861 13 -1.417399 1 Ne dyy 15 -1.417399 1 Ne dzz 1862 1 -0.439528 1 Ne s 2 0.389365 1 Ne s 1863 1864 1865 Parallel integral file used 4 records with 0 large values 1866 1867 1868 Task times cpu: 0.1s wall: 0.1s 1869 1870 1871 NWChem Input Module 1872 ------------------- 1873 1874 1875 1876 NWChem DFT Module 1877 ----------------- 1878 1879 1880 1881 1882 Summary of "ao basis" -> "ao basis" (cartesian) 1883 ------------------------------------------------------------------------------ 1884 Tag Description Shells Functions and Types 1885 ---------------- ------------------------------ ------ --------------------- 1886 Ne user specified 6 15 3s2p1d 1887 1888 1889 Caching 1-el integrals 1890 1891 General Information 1892 ------------------- 1893 SCF calculation type: DFT 1894 Wavefunction type: closed shell. 1895 No. of atoms : 1 1896 No. of electrons : 10 1897 Alpha electrons : 5 1898 Beta electrons : 5 1899 Charge : 0 1900 Spin multiplicity: 1 1901 Use of symmetry is: off; symmetry adaption is: off 1902 Maximum number of iterations: 30 1903 AO basis - number of functions: 15 1904 number of shells: 6 1905 Convergence on energy requested: 1.00D-06 1906 Convergence on density requested: 1.00D-05 1907 Convergence on gradient requested: 5.00D-04 1908 1909 XC Information 1910 -------------- 1911 Slater Exchange Functional 1.000 local 1912 VWN V Correlation Functional 1.000 local 1913 1914 Grid Information 1915 ---------------- 1916 Grid used for XC integration: medium 1917 Radial quadrature: Mura-Knowles 1918 Angular quadrature: Lebedev. 1919 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 1920 --- ---------- --------- --------- --------- 1921 Ne 0.50 49 3.0 434 1922 Grid pruning is: on 1923 Number of quadrature shells: 49 1924 Spatial weights used: Erf1 1925 1926 Convergence Information 1927 ----------------------- 1928 Convergence aids based upon iterative change in 1929 total energy or number of iterations. 1930 Levelshifting, if invoked, occurs when the 1931 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 1932 DIIS, if invoked, will attempt to extrapolate 1933 using up to (NFOCK): 10 stored Fock matrices. 1934 1935 Damping( 0%) Levelshifting(0.5) DIIS 1936 --------------- ------------------- --------------- 1937 dE on: start ASAP start 1938 dE off: 2 iters 30 iters 30 iters 1939 1940 1941 Screening Tolerance Information 1942 ------------------------------- 1943 Density screening/tol_rho: 1.00D-10 1944 AO Gaussian exp screening on grid/accAOfunc: 14 1945 CD Gaussian exp screening on grid/accCDfunc: 20 1946 XC Gaussian exp screening on grid/accXCfunc: 20 1947 Schwarz screening/accCoul: 1.00D-08 1948 1949 ================================== 1950 === Current Density Functional === 1951 ================================== 1952 1953 0.19430000 Hartree-Fock Exchange 1954 1.00000000 B97 Exchange (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) 1955 1956 Superposition of Atomic Density Guess 1957 ------------------------------------- 1958 1959 Sum of atomic energies: -128.50462544 1960 1961 Non-variational initial energy 1962 ------------------------------ 1963 1964 Total energy = -128.504625 1965 1-e energy = -182.542959 1966 2-e energy = 54.038334 1967 HOMO = -0.852610 1968 LUMO = 1.078259 1969 1970 Time after variat. SCF: 0.3 1971 Time prior to 1st pass: 0.3 1972 1973 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% 1974 1975 1976 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 1977 Record size in doubles = 65536 No. of integs per rec = 43688 1978 Max. records in memory = 2 Max. records in file = 47499998 1979 No. of bits per label = 8 No. of bits per value = 64 1980 1981 1982File balance: exchanges= 0 moved= 0 time= 0.0 1983 1984 1985 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 1986 Record size in doubles = 12289 No. of grid_pts per rec = 3070 1987 Max. records in memory = 3 Max. recs in file = 253312716 1988 1989 1990 Memory utilization after 1st SCF pass: 1991 Heap Space remaining (MW): 12.94 12937919 1992 Stack Space remaining (MW): 13.11 13107024 1993 1994 convergence iter energy DeltaE RMS-Dens Diis-err time 1995 ---------------- ----- ----------------- --------- --------- --------- ------ 1996 d= 0,ls=0.0,diis 1 -128.4260206221 -1.28D+02 6.98D-03 5.59D-02 0.3 1997 d= 0,ls=0.0,diis 2 -128.4262904018 -2.70D-04 4.37D-03 1.41D-02 0.3 1998 d= 0,ls=0.0,diis 3 -128.4270475892 -7.57D-04 1.46D-03 3.37D-03 0.3 1999 d= 0,ls=0.0,diis 4 -128.4272894818 -2.42D-04 4.14D-06 2.04D-08 0.4 2000 d= 0,ls=0.0,diis 5 -128.4272894834 -1.60D-09 2.49D-07 1.03D-10 0.4 2001 2002 2003 Total DFT energy = -128.427289483440 2004 One electron energy = -182.302937077748 2005 Coulomb energy = 65.823352652389 2006 Exchange-Corr. energy = -11.947705058081 2007 Nuclear repulsion energy = 0.000000000000 2008 2009 Numeric. integr. density = 9.999999367694 2010 2011 Total iterative time = 0.1s 2012 2013 2014 2015 DFT Final Molecular Orbital Analysis 2016 ------------------------------------ 2017 2018 Vector 1 Occ=2.000000D+00 E=-3.088890D+01 2019 MO Center= 2.4D-18, 6.0D-19, -1.5D-18, r^2= 9.5D-03 2020 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2021 ----- ------------ --------------- ----- ------------ --------------- 2022 1 0.999409 1 Ne s 2023 2024 Vector 2 Occ=2.000000D+00 E=-1.403928D+00 2025 MO Center= 5.3D-17, 3.6D-17, -5.2D-17, r^2= 2.7D-01 2026 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2027 ----- ------------ --------------- ----- ------------ --------------- 2028 2 0.569125 1 Ne s 3 0.517798 1 Ne s 2029 1 -0.258951 1 Ne s 2030 2031 Vector 3 Occ=2.000000D+00 E=-5.147315D-01 2032 MO Center= 1.9D-17, 3.4D-17, 4.1D-17, r^2= 3.6D-01 2033 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2034 ----- ------------ --------------- ----- ------------ --------------- 2035 5 0.564134 1 Ne py 6 0.566613 1 Ne pz 2036 8 0.234786 1 Ne py 9 0.235818 1 Ne pz 2037 2038 Vector 4 Occ=2.000000D+00 E=-5.147315D-01 2039 MO Center= -2.2D-17, -5.9D-17, 4.9D-17, r^2= 3.6D-01 2040 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2041 ----- ------------ --------------- ----- ------------ --------------- 2042 5 0.566142 1 Ne py 6 -0.567036 1 Ne pz 2043 8 0.235622 1 Ne py 9 -0.235994 1 Ne pz 2044 2045 Vector 5 Occ=2.000000D+00 E=-5.147315D-01 2046 MO Center= -1.4D-17, 5.8D-19, -2.7D-17, r^2= 3.6D-01 2047 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2048 ----- ------------ --------------- ----- ------------ --------------- 2049 4 0.798949 1 Ne px 7 0.332514 1 Ne px 2050 2051 Vector 6 Occ=0.000000D+00 E= 8.736758D-01 2052 MO Center= -9.6D-17, 6.7D-17, -1.1D-16, r^2= 1.1D+00 2053 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2054 ----- ------------ --------------- ----- ------------ --------------- 2055 9 0.760076 1 Ne pz 8 -0.590205 1 Ne py 2056 6 -0.558449 1 Ne pz 7 0.478804 1 Ne px 2057 5 0.433640 1 Ne py 4 -0.351791 1 Ne px 2058 2059 Vector 7 Occ=0.000000D+00 E= 8.736758D-01 2060 MO Center= 6.3D-16, -4.1D-16, -6.7D-16, r^2= 1.1D+00 2061 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2062 ----- ------------ --------------- ----- ------------ --------------- 2063 9 0.740465 1 Ne pz 7 -0.654569 1 Ne px 2064 6 -0.544040 1 Ne pz 4 0.480930 1 Ne px 2065 8 0.422564 1 Ne py 5 -0.310470 1 Ne py 2066 2067 Vector 8 Occ=0.000000D+00 E= 8.736758D-01 2068 MO Center= -1.1D-16, -1.1D-16, 1.5D-17, r^2= 1.1D+00 2069 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2070 ----- ------------ --------------- ----- ------------ --------------- 2071 8 0.792722 1 Ne py 7 0.705405 1 Ne px 2072 5 -0.582435 1 Ne py 4 -0.518281 1 Ne px 2073 9 0.171190 1 Ne pz 2074 2075 Vector 9 Occ=0.000000D+00 E= 1.143535D+00 2076 MO Center= -5.1D-16, 4.3D-16, 8.6D-16, r^2= 9.3D-01 2077 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2078 ----- ------------ --------------- ----- ------------ --------------- 2079 3 2.628512 1 Ne s 2 -1.477009 1 Ne s 2080 10 -0.549561 1 Ne dxx 13 -0.549561 1 Ne dyy 2081 15 -0.549561 1 Ne dzz 2082 2083 Vector 10 Occ=0.000000D+00 E= 2.717569D+00 2084 MO Center= 1.0D-16, 1.6D-16, 1.5D-17, r^2= 4.1D-01 2085 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2086 ----- ------------ --------------- ----- ------------ --------------- 2087 10 0.833719 1 Ne dxx 13 -0.788116 1 Ne dyy 2088 12 -0.532814 1 Ne dxz 14 -0.281863 1 Ne dyz 2089 2090 Vector 11 Occ=0.000000D+00 E= 2.717569D+00 2091 MO Center= 8.2D-18, -9.2D-18, 7.7D-17, r^2= 4.1D-01 2092 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2093 ----- ------------ --------------- ----- ------------ --------------- 2094 14 1.469237 1 Ne dyz 11 0.824971 1 Ne dxy 2095 12 -0.345979 1 Ne dxz 2096 2097 Vector 12 Occ=0.000000D+00 E= 2.717569D+00 2098 MO Center= -3.2D-17, 4.3D-17, -5.3D-17, r^2= 4.1D-01 2099 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2100 ----- ------------ --------------- ----- ------------ --------------- 2101 12 1.238319 1 Ne dxz 14 0.624582 1 Ne dyz 2102 11 -0.550446 1 Ne dxy 10 0.453517 1 Ne dxx 2103 15 -0.424521 1 Ne dzz 2104 2105 Vector 13 Occ=0.000000D+00 E= 2.717569D+00 2106 MO Center= 1.2D-16, 1.1D-17, 5.1D-18, r^2= 4.1D-01 2107 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2108 ----- ------------ --------------- ----- ------------ --------------- 2109 11 1.347186 1 Ne dxy 12 0.892967 1 Ne dxz 2110 14 -0.577680 1 Ne dyz 2111 2112 Vector 14 Occ=0.000000D+00 E= 2.717569D+00 2113 MO Center= -2.6D-17, -8.5D-17, 1.5D-16, r^2= 4.1D-01 2114 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2115 ----- ------------ --------------- ----- ------------ --------------- 2116 15 0.897357 1 Ne dzz 13 -0.589341 1 Ne dyy 2117 12 0.515348 1 Ne dxz 11 -0.448828 1 Ne dxy 2118 10 -0.308017 1 Ne dxx 14 0.195137 1 Ne dyz 2119 2120 Vector 15 Occ=0.000000D+00 E= 4.897677D+00 2121 MO Center= 5.6D-18, 1.6D-17, 2.9D-18, r^2= 5.6D-01 2122 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2123 ----- ------------ --------------- ----- ------------ --------------- 2124 3 2.645459 1 Ne s 10 -1.415116 1 Ne dxx 2125 13 -1.415116 1 Ne dyy 15 -1.415116 1 Ne dzz 2126 1 -0.439562 1 Ne s 2 0.396651 1 Ne s 2127 2128 2129 Parallel integral file used 4 records with 0 large values 2130 2131 2132 Task times cpu: 0.1s wall: 0.1s 2133 2134 2135 NWChem Input Module 2136 ------------------- 2137 2138 2139 2140 NWChem DFT Module 2141 ----------------- 2142 2143 2144 2145 2146 Summary of "ao basis" -> "ao basis" (cartesian) 2147 ------------------------------------------------------------------------------ 2148 Tag Description Shells Functions and Types 2149 ---------------- ------------------------------ ------ --------------------- 2150 Ne user specified 6 15 3s2p1d 2151 2152 2153 Caching 1-el integrals 2154 2155 General Information 2156 ------------------- 2157 SCF calculation type: DFT 2158 Wavefunction type: closed shell. 2159 No. of atoms : 1 2160 No. of electrons : 10 2161 Alpha electrons : 5 2162 Beta electrons : 5 2163 Charge : 0 2164 Spin multiplicity: 1 2165 Use of symmetry is: off; symmetry adaption is: off 2166 Maximum number of iterations: 30 2167 AO basis - number of functions: 15 2168 number of shells: 6 2169 Convergence on energy requested: 1.00D-06 2170 Convergence on density requested: 1.00D-05 2171 Convergence on gradient requested: 5.00D-04 2172 2173 XC Information 2174 -------------- 2175 Slater Exchange Functional 1.000 local 2176 VWN V Correlation Functional 1.000 local 2177 2178 Grid Information 2179 ---------------- 2180 Grid used for XC integration: medium 2181 Radial quadrature: Mura-Knowles 2182 Angular quadrature: Lebedev. 2183 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 2184 --- ---------- --------- --------- --------- 2185 Ne 0.50 49 3.0 434 2186 Grid pruning is: on 2187 Number of quadrature shells: 49 2188 Spatial weights used: Erf1 2189 2190 Convergence Information 2191 ----------------------- 2192 Convergence aids based upon iterative change in 2193 total energy or number of iterations. 2194 Levelshifting, if invoked, occurs when the 2195 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 2196 DIIS, if invoked, will attempt to extrapolate 2197 using up to (NFOCK): 10 stored Fock matrices. 2198 2199 Damping( 0%) Levelshifting(0.5) DIIS 2200 --------------- ------------------- --------------- 2201 dE on: start ASAP start 2202 dE off: 2 iters 30 iters 30 iters 2203 2204 2205 Screening Tolerance Information 2206 ------------------------------- 2207 Density screening/tol_rho: 1.00D-10 2208 AO Gaussian exp screening on grid/accAOfunc: 14 2209 CD Gaussian exp screening on grid/accCDfunc: 20 2210 XC Gaussian exp screening on grid/accXCfunc: 20 2211 Schwarz screening/accCoul: 1.00D-08 2212 2213 ================================== 2214 === Current Density Functional === 2215 ================================== 2216 2217 0.21000000 Hartree-Fock Exchange 2218 1.00000000 B97-1 Exchange (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) 2219 2220 Superposition of Atomic Density Guess 2221 ------------------------------------- 2222 2223 Sum of atomic energies: -128.50462544 2224 2225 Non-variational initial energy 2226 ------------------------------ 2227 2228 Total energy = -128.504625 2229 1-e energy = -182.542959 2230 2-e energy = 54.038334 2231 HOMO = -0.852610 2232 LUMO = 1.078259 2233 2234 Time after variat. SCF: 0.4 2235 Time prior to 1st pass: 0.4 2236 2237 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% 2238 2239 2240 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 2241 Record size in doubles = 65536 No. of integs per rec = 43688 2242 Max. records in memory = 2 Max. records in file = 47499998 2243 No. of bits per label = 8 No. of bits per value = 64 2244 2245 2246File balance: exchanges= 0 moved= 0 time= 0.0 2247 2248 2249 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 2250 Record size in doubles = 12289 No. of grid_pts per rec = 3070 2251 Max. records in memory = 3 Max. recs in file = 253312716 2252 2253 2254 Memory utilization after 1st SCF pass: 2255 Heap Space remaining (MW): 12.94 12937919 2256 Stack Space remaining (MW): 13.11 13107024 2257 2258 convergence iter energy DeltaE RMS-Dens Diis-err time 2259 ---------------- ----- ----------------- --------- --------- --------- ------ 2260 d= 0,ls=0.0,diis 1 -128.4577609884 -1.28D+02 7.08D-03 5.10D-02 0.4 2261 d= 0,ls=0.0,diis 2 -128.4580138311 -2.53D-04 4.29D-03 1.44D-02 0.4 2262 d= 0,ls=0.0,diis 3 -128.4588310838 -8.17D-04 1.34D-03 2.86D-03 0.4 2263 d= 0,ls=0.0,diis 4 -128.4590360738 -2.05D-04 4.27D-06 2.28D-08 0.5 2264 d= 0,ls=0.0,diis 5 -128.4590360755 -1.76D-09 2.36D-07 9.23D-11 0.5 2265 2266 2267 Total DFT energy = -128.459036075529 2268 One electron energy = -182.297627331827 2269 Coulomb energy = 65.817647735495 2270 Exchange-Corr. energy = -11.979056479197 2271 Nuclear repulsion energy = 0.000000000000 2272 2273 Numeric. integr. density = 9.999999366693 2274 2275 Total iterative time = 0.1s 2276 2277 2278 2279 DFT Final Molecular Orbital Analysis 2280 ------------------------------------ 2281 2282 Vector 1 Occ=2.000000D+00 E=-3.093466D+01 2283 MO Center= -5.0D-18, 1.7D-18, 4.3D-19, r^2= 9.5D-03 2284 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2285 ----- ------------ --------------- ----- ------------ --------------- 2286 1 0.999489 1 Ne s 2287 2288 Vector 2 Occ=2.000000D+00 E=-1.413873D+00 2289 MO Center= -1.0D-18, -4.3D-17, -2.1D-17, r^2= 2.7D-01 2290 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2291 ----- ------------ --------------- ----- ------------ --------------- 2292 2 0.569425 1 Ne s 3 0.517858 1 Ne s 2293 1 -0.258940 1 Ne s 2294 2295 Vector 3 Occ=2.000000D+00 E=-5.205989D-01 2296 MO Center= 4.1D-17, -2.4D-17, -1.1D-17, r^2= 3.6D-01 2297 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2298 ----- ------------ --------------- ----- ------------ --------------- 2299 6 0.711117 1 Ne pz 5 0.308389 1 Ne py 2300 9 0.296266 1 Ne pz 4 0.204750 1 Ne px 2301 2302 Vector 4 Occ=2.000000D+00 E=-5.205989D-01 2303 MO Center= -4.0D-17, 1.9D-17, 3.8D-18, r^2= 3.6D-01 2304 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2305 ----- ------------ --------------- ----- ------------ --------------- 2306 5 -0.587654 1 Ne py 4 0.535977 1 Ne px 2307 8 -0.244829 1 Ne py 7 0.223299 1 Ne px 2308 2309 Vector 5 Occ=2.000000D+00 E=-5.205989D-01 2310 MO Center= -8.8D-18, -1.7D-17, 3.7D-18, r^2= 3.6D-01 2311 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2312 ----- ------------ --------------- ----- ------------ --------------- 2313 4 0.559929 1 Ne px 5 0.449747 1 Ne py 2314 6 -0.356259 1 Ne pz 7 0.233278 1 Ne px 2315 8 0.187374 1 Ne py 2316 2317 Vector 6 Occ=0.000000D+00 E= 8.766974D-01 2318 MO Center= -1.3D-17, 4.0D-17, 1.1D-17, r^2= 1.1D+00 2319 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2320 ----- ------------ --------------- ----- ------------ --------------- 2321 9 0.954866 1 Ne pz 6 -0.701796 1 Ne pz 2322 7 -0.375566 1 Ne px 8 -0.319866 1 Ne py 2323 4 0.276029 1 Ne px 5 0.235091 1 Ne py 2324 2325 Vector 7 Occ=0.000000D+00 E= 8.766974D-01 2326 MO Center= 5.7D-17, 8.4D-16, 3.3D-16, r^2= 1.1D+00 2327 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2328 ----- ------------ --------------- ----- ------------ --------------- 2329 8 1.003639 1 Ne py 5 -0.737642 1 Ne py 2330 9 0.372969 1 Ne pz 6 -0.274120 1 Ne pz 2331 2332 Vector 8 Occ=0.000000D+00 E= 8.766974D-01 2333 MO Center= 7.2D-16, -1.7D-16, 3.0D-16, r^2= 1.1D+00 2334 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2335 ----- ------------ --------------- ----- ------------ --------------- 2336 7 1.002670 1 Ne px 4 -0.736930 1 Ne px 2337 9 0.322890 1 Ne pz 6 -0.237314 1 Ne pz 2338 8 -0.213376 1 Ne py 5 0.156824 1 Ne py 2339 2340 Vector 9 Occ=0.000000D+00 E= 1.146612D+00 2341 MO Center= -7.7D-16, -6.4D-16, -6.3D-16, r^2= 9.3D-01 2342 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2343 ----- ------------ --------------- ----- ------------ --------------- 2344 3 2.630255 1 Ne s 2 -1.476671 1 Ne s 2345 10 -0.550450 1 Ne dxx 13 -0.550450 1 Ne dyy 2346 15 -0.550450 1 Ne dzz 2347 2348 Vector 10 Occ=0.000000D+00 E= 2.724923D+00 2349 MO Center= 4.2D-17, -6.0D-17, -5.3D-18, r^2= 4.1D-01 2350 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2351 ----- ------------ --------------- ----- ------------ --------------- 2352 13 0.880231 1 Ne dyy 10 -0.760006 1 Ne dxx 2353 14 0.487301 1 Ne dyz 12 -0.156576 1 Ne dxz 2354 2355 Vector 11 Occ=0.000000D+00 E= 2.724923D+00 2356 MO Center= 3.9D-17, -1.1D-16, 3.1D-17, r^2= 4.1D-01 2357 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2358 ----- ------------ --------------- ----- ------------ --------------- 2359 14 1.282463 1 Ne dyz 11 0.779395 1 Ne dxy 2360 12 -0.708231 1 Ne dxz 13 -0.284764 1 Ne dyy 2361 10 0.169628 1 Ne dxx 2362 2363 Vector 12 Occ=0.000000D+00 E= 2.724923D+00 2364 MO Center= -9.2D-17, -8.1D-17, 9.7D-17, r^2= 4.1D-01 2365 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2366 ----- ------------ --------------- ----- ------------ --------------- 2367 12 1.051534 1 Ne dxz 14 0.809767 1 Ne dyz 2368 11 -0.613270 1 Ne dxy 15 0.536174 1 Ne dzz 2369 10 -0.269172 1 Ne dxx 13 -0.267003 1 Ne dyy 2370 2371 Vector 13 Occ=0.000000D+00 E= 2.724923D+00 2372 MO Center= 1.8D-17, 8.2D-18, -4.6D-17, r^2= 4.1D-01 2373 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2374 ----- ------------ --------------- ----- ------------ --------------- 2375 11 0.886575 1 Ne dxy 15 0.740339 1 Ne dzz 2376 14 -0.677199 1 Ne dyz 10 -0.529963 1 Ne dxx 2377 13 -0.210376 1 Ne dyy 2378 2379 Vector 14 Occ=0.000000D+00 E= 2.724923D+00 2380 MO Center= 1.5D-16, 5.5D-17, -1.8D-17, r^2= 4.1D-01 2381 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2382 ----- ------------ --------------- ----- ------------ --------------- 2383 12 1.165856 1 Ne dxz 11 1.107316 1 Ne dxy 2384 15 -0.369737 1 Ne dzz 10 0.200756 1 Ne dxx 2385 13 0.168981 1 Ne dyy 2386 2387 Vector 15 Occ=0.000000D+00 E= 4.905964D+00 2388 MO Center= -2.2D-17, -1.8D-18, -2.7D-17, r^2= 5.6D-01 2389 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2390 ----- ------------ --------------- ----- ------------ --------------- 2391 3 2.643714 1 Ne s 10 -1.414771 1 Ne dxx 2392 13 -1.414771 1 Ne dyy 15 -1.414771 1 Ne dzz 2393 1 -0.439391 1 Ne s 2 0.397479 1 Ne s 2394 2395 2396 Parallel integral file used 4 records with 0 large values 2397 2398 2399 Task times cpu: 0.1s wall: 0.1s 2400 2401 2402 NWChem Input Module 2403 ------------------- 2404 2405 2406 2407 NWChem DFT Module 2408 ----------------- 2409 2410 2411 2412 2413 Summary of "ao basis" -> "ao basis" (cartesian) 2414 ------------------------------------------------------------------------------ 2415 Tag Description Shells Functions and Types 2416 ---------------- ------------------------------ ------ --------------------- 2417 Ne user specified 6 15 3s2p1d 2418 2419 2420 Caching 1-el integrals 2421 2422 General Information 2423 ------------------- 2424 SCF calculation type: DFT 2425 Wavefunction type: closed shell. 2426 No. of atoms : 1 2427 No. of electrons : 10 2428 Alpha electrons : 5 2429 Beta electrons : 5 2430 Charge : 0 2431 Spin multiplicity: 1 2432 Use of symmetry is: off; symmetry adaption is: off 2433 Maximum number of iterations: 30 2434 AO basis - number of functions: 15 2435 number of shells: 6 2436 Convergence on energy requested: 1.00D-06 2437 Convergence on density requested: 1.00D-05 2438 Convergence on gradient requested: 5.00D-04 2439 2440 XC Information 2441 -------------- 2442 Slater Exchange Functional 1.000 local 2443 VWN V Correlation Functional 1.000 local 2444 2445 Grid Information 2446 ---------------- 2447 Grid used for XC integration: medium 2448 Radial quadrature: Mura-Knowles 2449 Angular quadrature: Lebedev. 2450 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 2451 --- ---------- --------- --------- --------- 2452 Ne 0.50 49 3.0 434 2453 Grid pruning is: on 2454 Number of quadrature shells: 49 2455 Spatial weights used: Erf1 2456 2457 Convergence Information 2458 ----------------------- 2459 Convergence aids based upon iterative change in 2460 total energy or number of iterations. 2461 Levelshifting, if invoked, occurs when the 2462 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 2463 DIIS, if invoked, will attempt to extrapolate 2464 using up to (NFOCK): 10 stored Fock matrices. 2465 2466 Damping( 0%) Levelshifting(0.5) DIIS 2467 --------------- ------------------- --------------- 2468 dE on: start ASAP start 2469 dE off: 2 iters 30 iters 30 iters 2470 2471 2472 Screening Tolerance Information 2473 ------------------------------- 2474 Density screening/tol_rho: 1.00D-10 2475 AO Gaussian exp screening on grid/accAOfunc: 14 2476 CD Gaussian exp screening on grid/accCDfunc: 20 2477 XC Gaussian exp screening on grid/accXCfunc: 20 2478 Schwarz screening/accCoul: 1.00D-08 2479 2480 ================================== 2481 === Current Density Functional === 2482 ================================== 2483 2484 1.00000000 MPW91 Exchange (Y Zhao, DG Truhlar, J.Phys.Chem.A 109, 5656 (2005) doi:10.1021/jp050536c) 2485 2486 Superposition of Atomic Density Guess 2487 ------------------------------------- 2488 2489 Sum of atomic energies: -128.50462544 2490 2491 Non-variational initial energy 2492 ------------------------------ 2493 2494 Total energy = -128.504625 2495 1-e energy = -182.542959 2496 2-e energy = 54.038334 2497 HOMO = -0.852610 2498 LUMO = 1.078259 2499 2500 Time after variat. SCF: 0.5 2501 Time prior to 1st pass: 0.5 2502 2503 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% 2504 2505 2506 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 2507 Record size in doubles = 65536 No. of integs per rec = 43688 2508 Max. records in memory = 2 Max. records in file = 47499998 2509 No. of bits per label = 8 No. of bits per value = 64 2510 2511 2512File balance: exchanges= 0 moved= 0 time= 0.0 2513 2514 2515 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 2516 Record size in doubles = 12289 No. of grid_pts per rec = 3070 2517 Max. records in memory = 3 Max. recs in file = 253312716 2518 2519 2520 Memory utilization after 1st SCF pass: 2521 Heap Space remaining (MW): 12.94 12937919 2522 Stack Space remaining (MW): 13.11 13107024 2523 2524 convergence iter energy DeltaE RMS-Dens Diis-err time 2525 ---------------- ----- ----------------- --------- --------- --------- ------ 2526 d= 0,ls=0.0,diis 1 -128.5535886279 -1.29D+02 1.02D-02 9.08D-02 0.5 2527 d= 0,ls=0.0,diis 2 -128.5537213563 -1.33D-04 6.64D-03 2.72D-02 0.5 2528 d= 0,ls=0.0,diis 3 -128.5548837729 -1.16D-03 2.58D-03 1.06D-02 0.5 2529 d= 0,ls=0.0,diis 4 -128.5556448542 -7.61D-04 7.64D-06 1.10D-07 0.5 2530 d= 0,ls=0.0,diis 5 -128.5556448617 -7.54D-09 2.33D-07 8.53D-11 0.6 2531 2532 2533 Total DFT energy = -128.555644861709 2534 One electron energy = -182.270042526732 2535 Coulomb energy = 65.784836206654 2536 Exchange-Corr. energy = -12.070438541631 2537 Nuclear repulsion energy = 0.000000000000 2538 2539 Numeric. integr. density = 9.999999365966 2540 2541 Total iterative time = 0.1s 2542 2543 2544 2545 DFT Final Molecular Orbital Analysis 2546 ------------------------------------ 2547 2548 Vector 1 Occ=2.000000D+00 E=-3.049699D+01 2549 MO Center= -1.8D-19, -4.4D-19, -2.3D-18, r^2= 9.5D-03 2550 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2551 ----- ------------ --------------- ----- ------------ --------------- 2552 1 0.999143 1 Ne s 2553 2554 Vector 2 Occ=2.000000D+00 E=-1.280509D+00 2555 MO Center= 6.8D-17, 1.6D-17, 3.3D-20, r^2= 2.8D-01 2556 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2557 ----- ------------ --------------- ----- ------------ --------------- 2558 2 0.564467 1 Ne s 3 0.532919 1 Ne s 2559 1 -0.259965 1 Ne s 2560 2561 Vector 3 Occ=2.000000D+00 E=-4.438027D-01 2562 MO Center= -3.8D-17, -2.4D-17, -7.3D-17, r^2= 3.6D-01 2563 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2564 ----- ------------ --------------- ----- ------------ --------------- 2565 4 0.629820 1 Ne px 6 0.471212 1 Ne pz 2566 7 0.262571 1 Ne px 9 0.196448 1 Ne pz 2567 5 -0.154268 1 Ne py 2568 2569 Vector 4 Occ=2.000000D+00 E=-4.438027D-01 2570 MO Center= -2.9D-17, -1.6D-17, -2.5D-17, r^2= 3.6D-01 2571 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2572 ----- ------------ --------------- ----- ------------ --------------- 2573 5 0.544714 1 Ne py 6 0.527014 1 Ne pz 2574 4 -0.260874 1 Ne px 8 0.227090 1 Ne py 2575 9 0.219711 1 Ne pz 2576 2577 Vector 5 Occ=2.000000D+00 E=-4.438027D-01 2578 MO Center= 1.2D-17, -6.1D-17, 5.5D-17, r^2= 3.6D-01 2579 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2580 ----- ------------ --------------- ----- ------------ --------------- 2581 5 0.567451 1 Ne py 4 0.421645 1 Ne px 2582 6 -0.377793 1 Ne pz 8 0.236569 1 Ne py 2583 7 0.175783 1 Ne px 9 -0.157501 1 Ne pz 2584 2585 Vector 6 Occ=0.000000D+00 E= 8.057028D-01 2586 MO Center= 1.7D-16, 1.5D-16, -3.6D-17, r^2= 1.1D+00 2587 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2588 ----- ------------ --------------- ----- ------------ --------------- 2589 8 0.806074 1 Ne py 5 -0.592563 1 Ne py 2590 7 0.555682 1 Ne px 9 -0.443262 1 Ne pz 2591 4 -0.408495 1 Ne px 6 0.325852 1 Ne pz 2592 2593 Vector 7 Occ=0.000000D+00 E= 8.057028D-01 2594 MO Center= 1.0D-16, -1.6D-16, -1.3D-16, r^2= 1.1D+00 2595 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2596 ----- ------------ --------------- ----- ------------ --------------- 2597 8 0.710265 1 Ne py 7 -0.603185 1 Ne px 2598 9 0.535455 1 Ne pz 5 -0.522132 1 Ne py 2599 4 0.443415 1 Ne px 6 -0.393625 1 Ne pz 2600 2601 Vector 8 Occ=0.000000D+00 E= 8.057028D-01 2602 MO Center= 6.1D-16, -3.3D-17, 7.3D-16, r^2= 1.1D+00 2603 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2604 ----- ------------ --------------- ----- ------------ --------------- 2605 9 0.819650 1 Ne pz 7 0.694554 1 Ne px 2606 6 -0.602543 1 Ne pz 4 -0.510582 1 Ne px 2607 2608 Vector 9 Occ=0.000000D+00 E= 1.079375D+00 2609 MO Center= -8.6D-16, -9.4D-17, -5.1D-16, r^2= 9.2D-01 2610 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2611 ----- ------------ --------------- ----- ------------ --------------- 2612 3 2.615581 1 Ne s 2 -1.480731 1 Ne s 2613 10 -0.543694 1 Ne dxx 13 -0.543694 1 Ne dyy 2614 15 -0.543694 1 Ne dzz 2615 2616 Vector 10 Occ=0.000000D+00 E= 2.642329D+00 2617 MO Center= 4.7D-18, 2.3D-16, 1.3D-16, r^2= 4.1D-01 2618 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2619 ----- ------------ --------------- ----- ------------ --------------- 2620 14 1.297460 1 Ne dyz 11 0.822141 1 Ne dxy 2621 12 -0.468044 1 Ne dxz 10 -0.352293 1 Ne dxx 2622 13 0.287147 1 Ne dyy 2623 2624 Vector 11 Occ=0.000000D+00 E= 2.642329D+00 2625 MO Center= 2.0D-17, 1.3D-17, -2.6D-17, r^2= 4.1D-01 2626 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2627 ----- ------------ --------------- ----- ------------ --------------- 2628 11 1.067518 1 Ne dxy 14 -1.027968 1 Ne dyz 2629 12 -0.892198 1 Ne dxz 2630 2631 Vector 12 Occ=0.000000D+00 E= 2.642329D+00 2632 MO Center= 8.0D-17, -7.2D-19, -1.8D-17, r^2= 4.1D-01 2633 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2634 ----- ------------ --------------- ----- ------------ --------------- 2635 13 -0.817559 1 Ne dyy 10 0.774983 1 Ne dxx 2636 14 0.484590 1 Ne dyz 12 -0.414235 1 Ne dxz 2637 11 0.227938 1 Ne dxy 2638 2639 Vector 13 Occ=0.000000D+00 E= 2.642329D+00 2640 MO Center= -4.8D-17, 5.5D-18, 1.4D-18, r^2= 4.1D-01 2641 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2642 ----- ------------ --------------- ----- ------------ --------------- 2643 12 1.345224 1 Ne dxz 11 1.064205 1 Ne dxy 2644 2645 Vector 14 Occ=0.000000D+00 E= 2.642329D+00 2646 MO Center= 8.7D-18, 7.9D-18, 1.2D-17, r^2= 4.1D-01 2647 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2648 ----- ------------ --------------- ----- ------------ --------------- 2649 15 0.996055 1 Ne dzz 10 -0.508914 1 Ne dxx 2650 13 -0.487140 1 Ne dyy 2651 2652 Vector 15 Occ=0.000000D+00 E= 4.776865D+00 2653 MO Center= 1.1D-18, 5.4D-18, 2.4D-17, r^2= 5.6D-01 2654 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2655 ----- ------------ --------------- ----- ------------ --------------- 2656 3 2.655257 1 Ne s 10 -1.417388 1 Ne dxx 2657 13 -1.417388 1 Ne dyy 15 -1.417388 1 Ne dzz 2658 1 -0.439525 1 Ne s 2 0.389355 1 Ne s 2659 2660 2661 Parallel integral file used 4 records with 0 large values 2662 2663 2664 Task times cpu: 0.1s wall: 0.1s 2665 2666 2667 NWChem Input Module 2668 ------------------- 2669 2670 2671 2672 NWChem DFT Module 2673 ----------------- 2674 2675 2676 2677 2678 Summary of "ao basis" -> "ao basis" (cartesian) 2679 ------------------------------------------------------------------------------ 2680 Tag Description Shells Functions and Types 2681 ---------------- ------------------------------ ------ --------------------- 2682 Ne user specified 6 15 3s2p1d 2683 2684 2685 Caching 1-el integrals 2686 2687 General Information 2688 ------------------- 2689 SCF calculation type: DFT 2690 Wavefunction type: closed shell. 2691 No. of atoms : 1 2692 No. of electrons : 10 2693 Alpha electrons : 5 2694 Beta electrons : 5 2695 Charge : 0 2696 Spin multiplicity: 1 2697 Use of symmetry is: off; symmetry adaption is: off 2698 Maximum number of iterations: 30 2699 AO basis - number of functions: 15 2700 number of shells: 6 2701 Convergence on energy requested: 1.00D-06 2702 Convergence on density requested: 1.00D-05 2703 Convergence on gradient requested: 5.00D-04 2704 2705 XC Information 2706 -------------- 2707 Slater Exchange Functional 1.000 local 2708 VWN V Correlation Functional 1.000 local 2709 2710 Grid Information 2711 ---------------- 2712 Grid used for XC integration: medium 2713 Radial quadrature: Mura-Knowles 2714 Angular quadrature: Lebedev. 2715 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 2716 --- ---------- --------- --------- --------- 2717 Ne 0.50 49 3.0 434 2718 Grid pruning is: on 2719 Number of quadrature shells: 49 2720 Spatial weights used: Erf1 2721 2722 Convergence Information 2723 ----------------------- 2724 Convergence aids based upon iterative change in 2725 total energy or number of iterations. 2726 Levelshifting, if invoked, occurs when the 2727 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 2728 DIIS, if invoked, will attempt to extrapolate 2729 using up to (NFOCK): 10 stored Fock matrices. 2730 2731 Damping( 0%) Levelshifting(0.5) DIIS 2732 --------------- ------------------- --------------- 2733 dE on: start ASAP start 2734 dE off: 2 iters 30 iters 30 iters 2735 2736 2737 Screening Tolerance Information 2738 ------------------------------- 2739 Density screening/tol_rho: 1.00D-10 2740 AO Gaussian exp screening on grid/accAOfunc: 14 2741 CD Gaussian exp screening on grid/accCDfunc: 20 2742 XC Gaussian exp screening on grid/accXCfunc: 20 2743 Schwarz screening/accCoul: 1.00D-08 2744 2745 ================================== 2746 === Current Density Functional === 2747 ================================== 2748 2749 1.00000000 OPT Exchange (NC Handy, AJ Cohen, Mol.Phys. 99, 403 (2001) doi:10.1080/00268970010018431) 2750 2751 Superposition of Atomic Density Guess 2752 ------------------------------------- 2753 2754 Sum of atomic energies: -128.50462544 2755 2756 Non-variational initial energy 2757 ------------------------------ 2758 2759 Total energy = -128.504625 2760 1-e energy = -182.542959 2761 2-e energy = 54.038334 2762 HOMO = -0.852610 2763 LUMO = 1.078259 2764 2765 Time after variat. SCF: 0.6 2766 Time prior to 1st pass: 0.6 2767 2768 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% 2769 2770 2771 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 2772 Record size in doubles = 65536 No. of integs per rec = 43688 2773 Max. records in memory = 2 Max. records in file = 47499998 2774 No. of bits per label = 8 No. of bits per value = 64 2775 2776 2777File balance: exchanges= 0 moved= 0 time= 0.0 2778 2779 2780 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 2781 Record size in doubles = 12289 No. of grid_pts per rec = 3070 2782 Max. records in memory = 3 Max. recs in file = 253312716 2783 2784 2785 Memory utilization after 1st SCF pass: 2786 Heap Space remaining (MW): 12.94 12937919 2787 Stack Space remaining (MW): 13.11 13107024 2788 2789 convergence iter energy DeltaE RMS-Dens Diis-err time 2790 ---------------- ----- ----------------- --------- --------- --------- ------ 2791 d= 0,ls=0.0,diis 1 -128.5374965987 -1.29D+02 4.94D-03 5.74D-02 0.6 2792 d= 0,ls=0.0,diis 2 -128.5377330561 -2.36D-04 3.96D-03 7.51D-03 0.6 2793 d= 0,ls=0.0,diis 3 -128.5378974584 -1.64D-04 1.81D-03 5.12D-03 0.6 2794 d= 0,ls=0.0,diis 4 -128.5382697837 -3.72D-04 6.54D-06 6.26D-08 0.6 2795 d= 0,ls=0.0,diis 5 -128.5382697885 -4.73D-09 1.40D-08 5.22D-13 0.6 2796 2797 2798 Total DFT energy = -128.538269788461 2799 One electron energy = -182.394315475251 2800 Coulomb energy = 65.927544921499 2801 Exchange-Corr. energy = -12.071499234709 2802 Nuclear repulsion energy = 0.000000000000 2803 2804 Numeric. integr. density = 9.999999376862 2805 2806 Total iterative time = 0.1s 2807 2808 2809 2810 DFT Final Molecular Orbital Analysis 2811 ------------------------------------ 2812 2813 Vector 1 Occ=2.000000D+00 E=-3.044629D+01 2814 MO Center= 1.4D-18, 1.1D-18, -1.3D-19, r^2= 9.5D-03 2815 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2816 ----- ------------ --------------- ----- ------------ --------------- 2817 1 0.999343 1 Ne s 2818 2819 Vector 2 Occ=2.000000D+00 E=-1.294502D+00 2820 MO Center= 4.8D-17, 3.0D-18, -6.2D-17, r^2= 2.7D-01 2821 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2822 ----- ------------ --------------- ----- ------------ --------------- 2823 2 0.572164 1 Ne s 3 0.511604 1 Ne s 2824 1 -0.258800 1 Ne s 2825 2826 Vector 3 Occ=2.000000D+00 E=-4.429215D-01 2827 MO Center= 2.2D-17, -3.7D-17, 2.8D-17, r^2= 3.5D-01 2828 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2829 ----- ------------ --------------- ----- ------------ --------------- 2830 6 0.778799 1 Ne pz 9 0.321058 1 Ne pz 2831 4 -0.186140 1 Ne px 2832 2833 Vector 4 Occ=2.000000D+00 E=-4.429215D-01 2834 MO Center= -2.4D-17, -7.7D-17, 8.0D-18, r^2= 3.5D-01 2835 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2836 ----- ------------ --------------- ----- ------------ --------------- 2837 4 0.756410 1 Ne px 7 0.311828 1 Ne px 2838 6 0.197230 1 Ne pz 5 0.186624 1 Ne py 2839 2840 Vector 5 Occ=2.000000D+00 E=-4.429215D-01 2841 MO Center= 2.8D-17, -1.7D-17, -1.8D-17, r^2= 3.5D-01 2842 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2843 ----- ------------ --------------- ----- ------------ --------------- 2844 5 0.778684 1 Ne py 8 0.321010 1 Ne py 2845 4 -0.197686 1 Ne px 2846 2847 Vector 6 Occ=0.000000D+00 E= 8.298181D-01 2848 MO Center= 3.5D-16, 6.2D-16, -1.0D-16, r^2= 1.1D+00 2849 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2850 ----- ------------ --------------- ----- ------------ --------------- 2851 8 0.932499 1 Ne py 5 -0.683084 1 Ne py 2852 7 0.498158 1 Ne px 4 -0.364916 1 Ne px 2853 9 -0.198009 1 Ne pz 2854 2855 Vector 7 Occ=0.000000D+00 E= 8.298181D-01 2856 MO Center= 7.9D-18, 2.4D-18, 7.1D-18, r^2= 1.1D+00 2857 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2858 ----- ------------ --------------- ----- ------------ --------------- 2859 7 0.925114 1 Ne px 4 -0.677674 1 Ne px 2860 8 -0.418974 1 Ne py 9 0.354329 1 Ne pz 2861 5 0.306911 1 Ne py 6 -0.259557 1 Ne pz 2862 2863 Vector 8 Occ=0.000000D+00 E= 8.298181D-01 2864 MO Center= -5.2D-17, 2.4D-17, 1.6D-16, r^2= 1.1D+00 2865 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2866 ----- ------------ --------------- ----- ------------ --------------- 2867 9 0.996076 1 Ne pz 6 -0.729656 1 Ne pz 2868 8 0.334410 1 Ne py 5 -0.244966 1 Ne py 2869 7 -0.230058 1 Ne px 4 0.168524 1 Ne px 2870 2871 Vector 9 Occ=0.000000D+00 E= 1.102375D+00 2872 MO Center= -3.8D-16, -6.2D-16, 7.0D-17, r^2= 9.2D-01 2873 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2874 ----- ------------ --------------- ----- ------------ --------------- 2875 3 2.611528 1 Ne s 2 -1.478466 1 Ne s 2876 10 -0.539902 1 Ne dxx 13 -0.539902 1 Ne dyy 2877 15 -0.539902 1 Ne dzz 2878 2879 Vector 10 Occ=0.000000D+00 E= 2.627709D+00 2880 MO Center= -2.0D-17, 3.4D-18, -4.2D-17, r^2= 4.1D-01 2881 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2882 ----- ------------ --------------- ----- ------------ --------------- 2883 14 1.574098 1 Ne dyz 11 0.554988 1 Ne dxy 2884 12 -0.419995 1 Ne dxz 2885 2886 Vector 11 Occ=0.000000D+00 E= 2.627709D+00 2887 MO Center= -6.5D-17, 3.0D-17, -3.7D-17, r^2= 4.1D-01 2888 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2889 ----- ------------ --------------- ----- ------------ --------------- 2890 13 -0.789033 1 Ne dyy 10 0.734296 1 Ne dxx 2891 12 0.731328 1 Ne dxz 14 0.365405 1 Ne dyz 2892 2893 Vector 12 Occ=0.000000D+00 E= 2.627709D+00 2894 MO Center= -1.8D-16, 5.1D-17, 7.6D-17, r^2= 4.1D-01 2895 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2896 ----- ------------ --------------- ----- ------------ --------------- 2897 12 1.359996 1 Ne dxz 11 -0.566352 1 Ne dxy 2898 14 0.474923 1 Ne dyz 10 -0.427089 1 Ne dxx 2899 13 0.332803 1 Ne dyy 2900 2901 Vector 13 Occ=0.000000D+00 E= 2.627709D+00 2902 MO Center= -3.7D-17, -6.5D-17, -4.6D-18, r^2= 4.1D-01 2903 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2904 ----- ------------ --------------- ----- ------------ --------------- 2905 15 0.969573 1 Ne dzz 13 -0.504931 1 Ne dyy 2906 10 -0.464642 1 Ne dxx 12 -0.314734 1 Ne dxz 2907 11 -0.274601 1 Ne dxy 2908 2909 Vector 14 Occ=0.000000D+00 E= 2.627709D+00 2910 MO Center= -2.5D-17, 6.0D-17, 7.1D-17, r^2= 4.1D-01 2911 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2912 ----- ------------ --------------- ----- ------------ --------------- 2913 11 1.514500 1 Ne dxy 12 0.583197 1 Ne dxz 2914 14 -0.399305 1 Ne dyz 10 -0.235691 1 Ne dxx 2915 15 0.217941 1 Ne dzz 2916 2917 Vector 15 Occ=0.000000D+00 E= 4.783618D+00 2918 MO Center= 1.0D-17, -2.5D-17, 2.3D-18, r^2= 5.6D-01 2919 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2920 ----- ------------ --------------- ----- ------------ --------------- 2921 3 2.663425 1 Ne s 10 -1.418825 1 Ne dxx 2922 13 -1.418825 1 Ne dyy 15 -1.418825 1 Ne dzz 2923 1 -0.439766 1 Ne s 2 0.386725 1 Ne s 2924 2925 2926 Parallel integral file used 4 records with 0 large values 2927 2928 2929 Task times cpu: 0.1s wall: 0.1s 2930 2931 2932 NWChem Input Module 2933 ------------------- 2934 2935 2936 2937 NWChem DFT Module 2938 ----------------- 2939 2940 2941 2942 2943 Summary of "ao basis" -> "ao basis" (cartesian) 2944 ------------------------------------------------------------------------------ 2945 Tag Description Shells Functions and Types 2946 ---------------- ------------------------------ ------ --------------------- 2947 Ne user specified 6 15 3s2p1d 2948 2949 2950 Caching 1-el integrals 2951 2952 General Information 2953 ------------------- 2954 SCF calculation type: DFT 2955 Wavefunction type: closed shell. 2956 No. of atoms : 1 2957 No. of electrons : 10 2958 Alpha electrons : 5 2959 Beta electrons : 5 2960 Charge : 0 2961 Spin multiplicity: 1 2962 Use of symmetry is: off; symmetry adaption is: off 2963 Maximum number of iterations: 30 2964 AO basis - number of functions: 15 2965 number of shells: 6 2966 Convergence on energy requested: 1.00D-06 2967 Convergence on density requested: 1.00D-05 2968 Convergence on gradient requested: 5.00D-04 2969 2970 XC Information 2971 -------------- 2972 Slater Exchange Functional 1.000 local 2973 VWN V Correlation Functional 1.000 local 2974 2975 Grid Information 2976 ---------------- 2977 Grid used for XC integration: medium 2978 Radial quadrature: Mura-Knowles 2979 Angular quadrature: Lebedev. 2980 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 2981 --- ---------- --------- --------- --------- 2982 Ne 0.50 49 3.0 434 2983 Grid pruning is: on 2984 Number of quadrature shells: 49 2985 Spatial weights used: Erf1 2986 2987 Convergence Information 2988 ----------------------- 2989 Convergence aids based upon iterative change in 2990 total energy or number of iterations. 2991 Levelshifting, if invoked, occurs when the 2992 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 2993 DIIS, if invoked, will attempt to extrapolate 2994 using up to (NFOCK): 10 stored Fock matrices. 2995 2996 Damping( 0%) Levelshifting(0.5) DIIS 2997 --------------- ------------------- --------------- 2998 dE on: start ASAP start 2999 dE off: 2 iters 30 iters 30 iters 3000 3001 3002 Screening Tolerance Information 3003 ------------------------------- 3004 Density screening/tol_rho: 1.00D-10 3005 AO Gaussian exp screening on grid/accAOfunc: 14 3006 CD Gaussian exp screening on grid/accCDfunc: 20 3007 XC Gaussian exp screening on grid/accXCfunc: 20 3008 Schwarz screening/accCoul: 1.00D-08 3009 3010 ================================== 3011 === Current Density Functional === 3012 ================================== 3013 3014 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) 3015 3016 Superposition of Atomic Density Guess 3017 ------------------------------------- 3018 3019 Sum of atomic energies: -128.50462544 3020 3021 Non-variational initial energy 3022 ------------------------------ 3023 3024 Total energy = -128.504625 3025 1-e energy = -182.542959 3026 2-e energy = 54.038334 3027 HOMO = -0.852610 3028 LUMO = 1.078259 3029 3030 Time after variat. SCF: 0.7 3031 Time prior to 1st pass: 0.7 3032 3033 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% 3034 3035 3036 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 3037 Record size in doubles = 65536 No. of integs per rec = 43688 3038 Max. records in memory = 2 Max. records in file = 47499998 3039 No. of bits per label = 8 No. of bits per value = 64 3040 3041 3042File balance: exchanges= 0 moved= 0 time= 0.0 3043 3044 3045 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 3046 Record size in doubles = 12289 No. of grid_pts per rec = 3070 3047 Max. records in memory = 3 Max. recs in file = 253312716 3048 3049 3050 Memory utilization after 1st SCF pass: 3051 Heap Space remaining (MW): 12.94 12937919 3052 Stack Space remaining (MW): 13.11 13107024 3053 3054 convergence iter energy DeltaE RMS-Dens Diis-err time 3055 ---------------- ----- ----------------- --------- --------- --------- ------ 3056 d= 0,ls=0.0,diis 1 -128.5326706678 -1.29D+02 1.04D-02 9.41D-02 0.7 3057 d= 0,ls=0.0,diis 2 -128.5327396830 -6.90D-05 6.84D-03 2.91D-02 0.7 3058 d= 0,ls=0.0,diis 3 -128.5339957408 -1.26D-03 2.65D-03 1.12D-02 0.7 3059 d= 0,ls=0.0,diis 4 -128.5347979663 -8.02D-04 8.89D-06 1.37D-07 0.7 3060 d= 0,ls=0.0,diis 5 -128.5347979759 -9.61D-09 6.35D-08 5.05D-12 0.7 3061 3062 3063 Total DFT energy = -128.534797975888 3064 One electron energy = -182.263100346743 3065 Coulomb energy = 65.776848967999 3066 Exchange-Corr. energy = -12.048546597144 3067 Nuclear repulsion energy = 0.000000000000 3068 3069 Numeric. integr. density = 9.999999365088 3070 3071 Total iterative time = 0.1s 3072 3073 3074 3075 DFT Final Molecular Orbital Analysis 3076 ------------------------------------ 3077 3078 Vector 1 Occ=2.000000D+00 E=-3.049415D+01 3079 MO Center= -5.6D-18, 8.6D-18, 5.3D-18, r^2= 9.5D-03 3080 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3081 ----- ------------ --------------- ----- ------------ --------------- 3082 1 0.999112 1 Ne s 3083 3084 Vector 2 Occ=2.000000D+00 E=-1.280217D+00 3085 MO Center= 6.7D-17, -1.0D-16, -2.3D-17, r^2= 2.8D-01 3086 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3087 ----- ------------ --------------- ----- ------------ --------------- 3088 2 0.564551 1 Ne s 3 0.532888 1 Ne s 3089 1 -0.260019 1 Ne s 3090 3091 Vector 3 Occ=2.000000D+00 E=-4.441445D-01 3092 MO Center= 6.1D-18, 2.3D-17, 1.2D-17, r^2= 3.6D-01 3093 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3094 ----- ------------ --------------- ----- ------------ --------------- 3095 5 0.611861 1 Ne py 6 0.514771 1 Ne pz 3096 8 0.255316 1 Ne py 9 0.214802 1 Ne pz 3097 3098 Vector 4 Occ=2.000000D+00 E=-4.441445D-01 3099 MO Center= -4.9D-17, -2.9D-17, -3.4D-18, r^2= 3.6D-01 3100 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3101 ----- ------------ --------------- ----- ------------ --------------- 3102 4 0.658446 1 Ne px 5 -0.326504 1 Ne py 3103 6 0.319504 1 Ne pz 7 0.274755 1 Ne px 3104 3105 Vector 5 Occ=2.000000D+00 E=-4.441445D-01 3106 MO Center= -3.0D-17, -3.7D-17, 3.6D-17, r^2= 3.6D-01 3107 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3108 ----- ------------ --------------- ----- ------------ --------------- 3109 6 0.524563 1 Ne pz 4 -0.453666 1 Ne px 3110 5 -0.401571 1 Ne py 9 0.218888 1 Ne pz 3111 7 -0.189305 1 Ne px 8 -0.167567 1 Ne py 3112 3113 Vector 6 Occ=0.000000D+00 E= 8.032307D-01 3114 MO Center= -9.8D-17, 3.2D-16, -2.6D-16, r^2= 1.1D+00 3115 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3116 ----- ------------ --------------- ----- ------------ --------------- 3117 8 0.751589 1 Ne py 9 -0.742452 1 Ne pz 3118 5 -0.552668 1 Ne py 6 0.545950 1 Ne pz 3119 7 -0.196835 1 Ne px 3120 3121 Vector 7 Occ=0.000000D+00 E= 8.032307D-01 3122 MO Center= -3.7D-16, -9.8D-17, -1.3D-17, r^2= 1.1D+00 3123 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3124 ----- ------------ --------------- ----- ------------ --------------- 3125 7 1.009676 1 Ne px 4 -0.742449 1 Ne px 3126 8 0.356098 1 Ne py 5 -0.261851 1 Ne py 3127 3128 Vector 8 Occ=0.000000D+00 E= 8.032307D-01 3129 MO Center= 3.5D-17, -7.1D-17, -1.5D-16, r^2= 1.1D+00 3130 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3131 ----- ------------ --------------- ----- ------------ --------------- 3132 9 0.771374 1 Ne pz 8 0.680568 1 Ne py 3133 6 -0.567217 1 Ne pz 5 -0.500444 1 Ne py 3134 7 -0.310924 1 Ne px 4 0.228633 1 Ne px 3135 3136 Vector 9 Occ=0.000000D+00 E= 1.079365D+00 3137 MO Center= 3.5D-16, 3.9D-17, 5.3D-16, r^2= 9.2D-01 3138 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3139 ----- ------------ --------------- ----- ------------ --------------- 3140 3 2.615992 1 Ne s 2 -1.480647 1 Ne s 3141 10 -0.543900 1 Ne dxx 13 -0.543900 1 Ne dyy 3142 15 -0.543900 1 Ne dzz 3143 3144 Vector 10 Occ=0.000000D+00 E= 2.642835D+00 3145 MO Center= -9.0D-17, -2.1D-16, -1.6D-16, r^2= 4.1D-01 3146 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3147 ----- ------------ --------------- ----- ------------ --------------- 3148 14 1.539813 1 Ne dyz 11 0.564704 1 Ne dxy 3149 12 0.516118 1 Ne dxz 3150 3151 Vector 11 Occ=0.000000D+00 E= 2.642835D+00 3152 MO Center= -5.3D-17, 2.0D-17, -2.0D-19, r^2= 4.1D-01 3153 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3154 ----- ------------ --------------- ----- ------------ --------------- 3155 10 0.919119 1 Ne dxx 13 -0.623421 1 Ne dyy 3156 11 0.452946 1 Ne dxy 15 -0.295698 1 Ne dzz 3157 12 -0.279427 1 Ne dxz 14 -0.273897 1 Ne dyz 3158 3159 Vector 12 Occ=0.000000D+00 E= 2.642835D+00 3160 MO Center= -7.8D-17, 3.8D-17, 3.0D-17, r^2= 4.1D-01 3161 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3162 ----- ------------ --------------- ----- ------------ --------------- 3163 12 1.608266 1 Ne dxz 14 -0.609198 1 Ne dyz 3164 11 0.153156 1 Ne dxy 3165 3166 Vector 13 Occ=0.000000D+00 E= 2.642835D+00 3167 MO Center= 3.3D-17, -6.4D-17, 9.8D-17, r^2= 4.1D-01 3168 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3169 ----- ------------ --------------- ----- ------------ --------------- 3170 11 1.028993 1 Ne dxy 15 0.772630 1 Ne dzz 3171 13 -0.411596 1 Ne dyy 10 -0.361034 1 Ne dxx 3172 14 -0.346744 1 Ne dyz 12 -0.165880 1 Ne dxz 3173 3174 Vector 14 Occ=0.000000D+00 E= 2.642835D+00 3175 MO Center= -1.6D-17, -3.6D-18, -1.5D-17, r^2= 4.1D-01 3176 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3177 ----- ------------ --------------- ----- ------------ --------------- 3178 11 1.180536 1 Ne dxy 13 0.654806 1 Ne dyy 3179 15 -0.559734 1 Ne dzz 14 -0.250208 1 Ne dyz 3180 12 -0.203733 1 Ne dxz 3181 3182 Vector 15 Occ=0.000000D+00 E= 4.776807D+00 3183 MO Center= 2.6D-17, -2.4D-17, 3.9D-17, r^2= 5.6D-01 3184 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3185 ----- ------------ --------------- ----- ------------ --------------- 3186 3 2.654859 1 Ne s 10 -1.417309 1 Ne dxx 3187 13 -1.417309 1 Ne dyy 15 -1.417309 1 Ne dzz 3188 1 -0.439563 1 Ne s 2 0.389549 1 Ne s 3189 3190 3191 Parallel integral file used 4 records with 0 large values 3192 3193 3194 Task times cpu: 0.1s wall: 0.1s 3195 3196 3197 NWChem Input Module 3198 ------------------- 3199 3200 3201 3202 NWChem DFT Module 3203 ----------------- 3204 3205 3206 3207 3208 Summary of "ao basis" -> "ao basis" (cartesian) 3209 ------------------------------------------------------------------------------ 3210 Tag Description Shells Functions and Types 3211 ---------------- ------------------------------ ------ --------------------- 3212 Ne user specified 6 15 3s2p1d 3213 3214 3215 Caching 1-el integrals 3216 3217 General Information 3218 ------------------- 3219 SCF calculation type: DFT 3220 Wavefunction type: closed shell. 3221 No. of atoms : 1 3222 No. of electrons : 10 3223 Alpha electrons : 5 3224 Beta electrons : 5 3225 Charge : 0 3226 Spin multiplicity: 1 3227 Use of symmetry is: off; symmetry adaption is: off 3228 Maximum number of iterations: 30 3229 AO basis - number of functions: 15 3230 number of shells: 6 3231 Convergence on energy requested: 1.00D-06 3232 Convergence on density requested: 1.00D-05 3233 Convergence on gradient requested: 5.00D-04 3234 3235 XC Information 3236 -------------- 3237 Slater Exchange Functional 1.000 local 3238 VWN V Correlation Functional 1.000 local 3239 3240 Grid Information 3241 ---------------- 3242 Grid used for XC integration: medium 3243 Radial quadrature: Mura-Knowles 3244 Angular quadrature: Lebedev. 3245 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 3246 --- ---------- --------- --------- --------- 3247 Ne 0.50 49 3.0 434 3248 Grid pruning is: on 3249 Number of quadrature shells: 49 3250 Spatial weights used: Erf1 3251 3252 Convergence Information 3253 ----------------------- 3254 Convergence aids based upon iterative change in 3255 total energy or number of iterations. 3256 Levelshifting, if invoked, occurs when the 3257 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 3258 DIIS, if invoked, will attempt to extrapolate 3259 using up to (NFOCK): 10 stored Fock matrices. 3260 3261 Damping( 0%) Levelshifting(0.5) DIIS 3262 --------------- ------------------- --------------- 3263 dE on: start ASAP start 3264 dE off: 2 iters 30 iters 30 iters 3265 3266 3267 Screening Tolerance Information 3268 ------------------------------- 3269 Density screening/tol_rho: 1.00D-10 3270 AO Gaussian exp screening on grid/accAOfunc: 14 3271 CD Gaussian exp screening on grid/accCDfunc: 20 3272 XC Gaussian exp screening on grid/accXCfunc: 20 3273 Schwarz screening/accCoul: 1.00D-08 3274 3275 ================================== 3276 === Current Density Functional === 3277 ================================== 3278 3279 1.00000000 PW6B95 Exchange (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) 3280 3281 Superposition of Atomic Density Guess 3282 ------------------------------------- 3283 3284 Sum of atomic energies: -128.50462544 3285 3286 Non-variational initial energy 3287 ------------------------------ 3288 3289 Total energy = -128.504625 3290 1-e energy = -182.542959 3291 2-e energy = 54.038334 3292 HOMO = -0.852610 3293 LUMO = 1.078259 3294 3295 Time after variat. SCF: 0.8 3296 Time prior to 1st pass: 0.8 3297 3298 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% 3299 3300 3301 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 3302 Record size in doubles = 65536 No. of integs per rec = 43688 3303 Max. records in memory = 2 Max. records in file = 47499998 3304 No. of bits per label = 8 No. of bits per value = 64 3305 3306 3307File balance: exchanges= 0 moved= 0 time= 0.0 3308 3309 3310 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 3311 Record size in doubles = 12289 No. of grid_pts per rec = 3070 3312 Max. records in memory = 3 Max. recs in file = 253312716 3313 3314 3315 Memory utilization after 1st SCF pass: 3316 Heap Space remaining (MW): 12.94 12937919 3317 Stack Space remaining (MW): 13.11 13107024 3318 3319 convergence iter energy DeltaE RMS-Dens Diis-err time 3320 ---------------- ----- ----------------- --------- --------- --------- ------ 3321 d= 0,ls=0.0,diis 1 -128.7415124238 -1.29D+02 9.83D-03 7.32D-02 0.8 3322 d= 0,ls=0.0,diis 2 -128.7418268059 -3.14D-04 5.91D-03 2.05D-02 0.8 3323 d= 0,ls=0.0,diis 3 -128.7426374719 -8.11D-04 2.37D-03 8.98D-03 0.8 3324 d= 0,ls=0.0,diis 4 -128.7432813347 -6.44D-04 5.35D-06 5.60D-08 0.8 3325 d= 0,ls=0.0,diis 5 -128.7432813385 -3.82D-09 2.58D-07 1.10D-10 0.8 3326 3327 3328 Total DFT energy = -128.743281338493 3329 One electron energy = -182.307992783618 3330 Coulomb energy = 65.829033112743 3331 Exchange-Corr. energy = -12.264321667618 3332 Nuclear repulsion energy = 0.000000000000 3333 3334 Numeric. integr. density = 9.999999369347 3335 3336 Total iterative time = 0.1s 3337 3338 3339 3340 DFT Final Molecular Orbital Analysis 3341 ------------------------------------ 3342 3343 Vector 1 Occ=2.000000D+00 E=-3.054743D+01 3344 MO Center= 3.0D-18, 1.4D-18, -4.1D-20, r^2= 9.5D-03 3345 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3346 ----- ------------ --------------- ----- ------------ --------------- 3347 1 0.999345 1 Ne s 3348 3349 Vector 2 Occ=2.000000D+00 E=-1.285364D+00 3350 MO Center= -1.9D-18, -1.2D-17, 1.2D-16, r^2= 2.8D-01 3351 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3352 ----- ------------ --------------- ----- ------------ --------------- 3353 2 0.565314 1 Ne s 3 0.533914 1 Ne s 3354 1 -0.260024 1 Ne s 3355 3356 Vector 3 Occ=2.000000D+00 E=-4.482976D-01 3357 MO Center= 1.1D-16, 5.5D-17, -3.7D-17, r^2= 3.6D-01 3358 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3359 ----- ------------ --------------- ----- ------------ --------------- 3360 4 0.691962 1 Ne px 6 -0.359030 1 Ne pz 3361 7 0.287468 1 Ne px 5 0.189352 1 Ne py 3362 3363 Vector 4 Occ=2.000000D+00 E=-4.482976D-01 3364 MO Center= -1.2D-16, 6.1D-17, -1.7D-16, r^2= 3.6D-01 3365 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3366 ----- ------------ --------------- ----- ------------ --------------- 3367 5 0.526909 1 Ne py 6 -0.465852 1 Ne pz 3368 4 -0.385897 1 Ne px 8 0.218899 1 Ne py 3369 9 -0.193533 1 Ne pz 7 -0.160317 1 Ne px 3370 3371 Vector 5 Occ=2.000000D+00 E=-4.482976D-01 3372 MO Center= -3.8D-17, -1.6D-16, -1.3D-16, r^2= 3.6D-01 3373 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3374 ----- ------------ --------------- ----- ------------ --------------- 3375 5 0.574526 1 Ne py 6 0.545571 1 Ne pz 3376 8 0.238681 1 Ne py 9 0.226652 1 Ne pz 3377 3378 Vector 6 Occ=0.000000D+00 E= 7.994195D-01 3379 MO Center= 8.7D-17, -2.6D-16, 1.5D-16, r^2= 1.1D+00 3380 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3381 ----- ------------ --------------- ----- ------------ --------------- 3382 8 0.796940 1 Ne py 9 -0.614994 1 Ne pz 3383 5 -0.585201 1 Ne py 6 0.451596 1 Ne pz 3384 7 -0.377210 1 Ne px 4 0.276989 1 Ne px 3385 3386 Vector 7 Occ=0.000000D+00 E= 7.994195D-01 3387 MO Center= 1.3D-15, 1.3D-15, 8.3D-16, r^2= 1.1D+00 3388 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3389 ----- ------------ --------------- ----- ------------ --------------- 3390 7 0.701462 1 Ne px 8 0.679140 1 Ne py 3391 4 -0.515091 1 Ne px 5 -0.498700 1 Ne py 3392 9 0.449818 1 Ne pz 6 -0.330306 1 Ne pz 3393 3394 Vector 8 Occ=0.000000D+00 E= 7.994195D-01 3395 MO Center= -1.2D-15, 4.2D-16, 1.2D-15, r^2= 1.1D+00 3396 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3397 ----- ------------ --------------- ----- ------------ --------------- 3398 9 -0.758330 1 Ne pz 7 0.721998 1 Ne px 3399 6 0.556849 1 Ne pz 4 -0.530171 1 Ne px 3400 8 -0.243460 1 Ne py 5 0.178775 1 Ne py 3401 3402 Vector 9 Occ=0.000000D+00 E= 1.074876D+00 3403 MO Center= -2.1D-16, -1.3D-15, -2.2D-15, r^2= 9.2D-01 3404 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3405 ----- ------------ --------------- ----- ------------ --------------- 3406 3 2.615369 1 Ne s 2 -1.480580 1 Ne s 3407 10 -0.543474 1 Ne dxx 13 -0.543474 1 Ne dyy 3408 15 -0.543474 1 Ne dzz 3409 3410 Vector 10 Occ=0.000000D+00 E= 2.640594D+00 3411 MO Center= 1.4D-17, 2.2D-16, -2.4D-16, r^2= 4.1D-01 3412 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3413 ----- ------------ --------------- ----- ------------ --------------- 3414 12 1.444364 1 Ne dxz 13 0.462783 1 Ne dyy 3415 11 -0.441155 1 Ne dxy 10 -0.356302 1 Ne dxx 3416 3417 Vector 11 Occ=0.000000D+00 E= 2.640594D+00 3418 MO Center= 2.1D-16, -2.3D-16, 4.6D-17, r^2= 4.1D-01 3419 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3420 ----- ------------ --------------- ----- ------------ --------------- 3421 11 1.069761 1 Ne dxy 10 -0.633344 1 Ne dxx 3422 13 0.633514 1 Ne dyy 12 -0.363209 1 Ne dxz 3423 14 0.344618 1 Ne dyz 3424 3425 Vector 12 Occ=0.000000D+00 E= 2.640594D+00 3426 MO Center= 9.9D-17, 1.2D-16, 1.0D-17, r^2= 4.1D-01 3427 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3428 ----- ------------ --------------- ----- ------------ --------------- 3429 11 0.954273 1 Ne dxy 14 0.872351 1 Ne dyz 3430 12 0.822549 1 Ne dxz 13 -0.406145 1 Ne dyy 3431 10 0.401138 1 Ne dxx 3432 3433 Vector 13 Occ=0.000000D+00 E= 2.640594D+00 3434 MO Center= -4.1D-17, 7.4D-17, 7.1D-17, r^2= 4.1D-01 3435 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3436 ----- ------------ --------------- ----- ------------ --------------- 3437 14 1.446918 1 Ne dyz 11 -0.866220 1 Ne dxy 3438 12 -0.277134 1 Ne dxz 10 -0.161494 1 Ne dxx 3439 3440 Vector 14 Occ=0.000000D+00 E= 2.640594D+00 3441 MO Center= 6.1D-17, 2.5D-17, 1.1D-17, r^2= 4.1D-01 3442 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3443 ----- ------------ --------------- ----- ------------ --------------- 3444 15 0.992204 1 Ne dzz 10 -0.533791 1 Ne dxx 3445 13 -0.458413 1 Ne dyy 12 0.168825 1 Ne dxz 3446 3447 Vector 15 Occ=0.000000D+00 E= 4.769143D+00 3448 MO Center= -1.4D-17, -1.1D-17, -1.9D-17, r^2= 5.6D-01 3449 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3450 ----- ------------ --------------- ----- ------------ --------------- 3451 3 2.655265 1 Ne s 10 -1.417470 1 Ne dxx 3452 13 -1.417470 1 Ne dyy 15 -1.417470 1 Ne dzz 3453 1 -0.439033 1 Ne s 2 0.388705 1 Ne s 3454 3455 3456 Parallel integral file used 4 records with 0 large values 3457 3458 3459 Task times cpu: 0.1s wall: 0.1s 3460 3461 3462 NWChem Input Module 3463 ------------------- 3464 3465 3466 3467 NWChem DFT Module 3468 ----------------- 3469 3470 3471 3472 3473 Summary of "ao basis" -> "ao basis" (cartesian) 3474 ------------------------------------------------------------------------------ 3475 Tag Description Shells Functions and Types 3476 ---------------- ------------------------------ ------ --------------------- 3477 Ne user specified 6 15 3s2p1d 3478 3479 3480 Caching 1-el integrals 3481 3482 General Information 3483 ------------------- 3484 SCF calculation type: DFT 3485 Wavefunction type: closed shell. 3486 No. of atoms : 1 3487 No. of electrons : 10 3488 Alpha electrons : 5 3489 Beta electrons : 5 3490 Charge : 0 3491 Spin multiplicity: 1 3492 Use of symmetry is: off; symmetry adaption is: off 3493 Maximum number of iterations: 30 3494 AO basis - number of functions: 15 3495 number of shells: 6 3496 Convergence on energy requested: 1.00D-06 3497 Convergence on density requested: 1.00D-05 3498 Convergence on gradient requested: 5.00D-04 3499 3500 XC Information 3501 -------------- 3502 Slater Exchange Functional 1.000 local 3503 VWN V Correlation Functional 1.000 local 3504 3505 Grid Information 3506 ---------------- 3507 Grid used for XC integration: medium 3508 Radial quadrature: Mura-Knowles 3509 Angular quadrature: Lebedev. 3510 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 3511 --- ---------- --------- --------- --------- 3512 Ne 0.50 49 3.0 434 3513 Grid pruning is: on 3514 Number of quadrature shells: 49 3515 Spatial weights used: Erf1 3516 3517 Convergence Information 3518 ----------------------- 3519 Convergence aids based upon iterative change in 3520 total energy or number of iterations. 3521 Levelshifting, if invoked, occurs when the 3522 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 3523 DIIS, if invoked, will attempt to extrapolate 3524 using up to (NFOCK): 10 stored Fock matrices. 3525 3526 Damping( 0%) Levelshifting(0.5) DIIS 3527 --------------- ------------------- --------------- 3528 dE on: start ASAP start 3529 dE off: 2 iters 30 iters 30 iters 3530 3531 3532 Screening Tolerance Information 3533 ------------------------------- 3534 Density screening/tol_rho: 1.00D-10 3535 AO Gaussian exp screening on grid/accAOfunc: 14 3536 CD Gaussian exp screening on grid/accCDfunc: 20 3537 XC Gaussian exp screening on grid/accXCfunc: 20 3538 Schwarz screening/accCoul: 1.00D-08 3539 3540 ================================== 3541 === Current Density Functional === 3542 ================================== 3543 3544 1.00000000 PWB6K Exchange (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) 3545 3546 Superposition of Atomic Density Guess 3547 ------------------------------------- 3548 3549 Sum of atomic energies: -128.50462544 3550 3551 Non-variational initial energy 3552 ------------------------------ 3553 3554 Total energy = -128.504625 3555 1-e energy = -182.542959 3556 2-e energy = 54.038334 3557 HOMO = -0.852610 3558 LUMO = 1.078259 3559 3560 Time after variat. SCF: 0.9 3561 Time prior to 1st pass: 0.9 3562 3563 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% 3564 3565 3566 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 3567 Record size in doubles = 65536 No. of integs per rec = 43688 3568 Max. records in memory = 2 Max. records in file = 47499998 3569 No. of bits per label = 8 No. of bits per value = 64 3570 3571 3572File balance: exchanges= 0 moved= 0 time= 0.0 3573 3574 3575 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 3576 Record size in doubles = 12289 No. of grid_pts per rec = 3070 3577 Max. records in memory = 3 Max. recs in file = 253312716 3578 3579 3580 Memory utilization after 1st SCF pass: 3581 Heap Space remaining (MW): 12.94 12937919 3582 Stack Space remaining (MW): 13.11 13107024 3583 3584 convergence iter energy DeltaE RMS-Dens Diis-err time 3585 ---------------- ----- ----------------- --------- --------- --------- ------ 3586 d= 0,ls=0.0,diis 1 -128.7349062729 -1.29D+02 9.95D-03 7.48D-02 0.9 3587 d= 0,ls=0.0,diis 2 -128.7351848673 -2.79D-04 6.04D-03 2.16D-02 0.9 3588 d= 0,ls=0.0,diis 3 -128.7360488122 -8.64D-04 2.41D-03 9.33D-03 0.9 3589 d= 0,ls=0.0,diis 4 -128.7367174735 -6.69D-04 6.01D-06 6.52D-08 0.9 3590 d= 0,ls=0.0,diis 5 -128.7367174781 -4.55D-09 1.41D-07 3.11D-11 0.9 3591 3592 3593 Total DFT energy = -128.736717478093 3594 One electron energy = -182.303738389424 3595 Coulomb energy = 65.824173305506 3596 Exchange-Corr. energy = -12.257152394176 3597 Nuclear repulsion energy = 0.000000000000 3598 3599 Numeric. integr. density = 9.999999368727 3600 3601 Total iterative time = 0.1s 3602 3603 3604 3605 DFT Final Molecular Orbital Analysis 3606 ------------------------------------ 3607 3608 Vector 1 Occ=2.000000D+00 E=-3.054802D+01 3609 MO Center= -6.5D-18, -8.1D-18, 5.2D-20, r^2= 9.5D-03 3610 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3611 ----- ------------ --------------- ----- ------------ --------------- 3612 1 0.999331 1 Ne s 3613 3614 Vector 2 Occ=2.000000D+00 E=-1.285447D+00 3615 MO Center= 9.5D-17, -4.7D-17, 3.5D-17, r^2= 2.8D-01 3616 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3617 ----- ------------ --------------- ----- ------------ --------------- 3618 2 0.565435 1 Ne s 3 0.533973 1 Ne s 3619 1 -0.260076 1 Ne s 3620 3621 Vector 3 Occ=2.000000D+00 E=-4.488860D-01 3622 MO Center= -4.6D-17, -4.6D-17, 2.3D-18, r^2= 3.6D-01 3623 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3624 ----- ------------ --------------- ----- ------------ --------------- 3625 4 0.656555 1 Ne px 6 0.429450 1 Ne pz 3626 7 0.272935 1 Ne px 9 0.178525 1 Ne pz 3627 5 0.166981 1 Ne py 3628 3629 Vector 4 Occ=2.000000D+00 E=-4.488860D-01 3630 MO Center= -8.8D-17, 1.1D-16, 6.5D-18, r^2= 3.6D-01 3631 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3632 ----- ------------ --------------- ----- ------------ --------------- 3633 5 0.661809 1 Ne py 4 -0.353670 1 Ne px 3634 6 0.283374 1 Ne pz 8 0.275119 1 Ne py 3635 3636 Vector 5 Occ=2.000000D+00 E=-4.488860D-01 3637 MO Center= 4.4D-17, -6.9D-18, -2.6D-17, r^2= 3.6D-01 3638 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3639 ----- ------------ --------------- ----- ------------ --------------- 3640 6 0.615343 1 Ne pz 5 -0.421308 1 Ne py 3641 4 -0.295342 1 Ne px 9 0.255803 1 Ne pz 3642 8 -0.175141 1 Ne py 3643 3644 Vector 6 Occ=0.000000D+00 E= 7.968332D-01 3645 MO Center= 7.1D-16, 6.6D-17, -2.2D-16, r^2= 1.1D+00 3646 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3647 ----- ------------ --------------- ----- ------------ --------------- 3648 7 1.025698 1 Ne px 4 -0.753334 1 Ne px 3649 9 -0.313461 1 Ne pz 6 0.230224 1 Ne pz 3650 3651 Vector 7 Occ=0.000000D+00 E= 7.968332D-01 3652 MO Center= -7.3D-17, -5.0D-16, -2.0D-16, r^2= 1.1D+00 3653 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3654 ----- ------------ --------------- ----- ------------ --------------- 3655 8 0.984484 1 Ne py 5 -0.723064 1 Ne py 3656 9 0.427235 1 Ne pz 6 -0.313787 1 Ne pz 3657 3658 Vector 8 Occ=0.000000D+00 E= 7.968332D-01 3659 MO Center= -1.3D-16, 4.9D-17, -1.5D-16, r^2= 1.1D+00 3660 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3661 ----- ------------ --------------- ----- ------------ --------------- 3662 9 0.935265 1 Ne pz 6 -0.686914 1 Ne pz 3663 8 -0.425565 1 Ne py 7 0.315725 1 Ne px 3664 5 0.312560 1 Ne py 4 -0.231887 1 Ne px 3665 3666 Vector 9 Occ=0.000000D+00 E= 1.074448D+00 3667 MO Center= -6.4D-16, 3.6D-16, 6.2D-16, r^2= 9.2D-01 3668 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3669 ----- ------------ --------------- ----- ------------ --------------- 3670 3 2.615807 1 Ne s 2 -1.480486 1 Ne s 3671 10 -0.543691 1 Ne dxx 13 -0.543691 1 Ne dyy 3672 15 -0.543691 1 Ne dzz 3673 3674 Vector 10 Occ=0.000000D+00 E= 2.640909D+00 3675 MO Center= 2.3D-16, -1.9D-16, 1.4D-16, r^2= 4.1D-01 3676 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3677 ----- ------------ --------------- ----- ------------ --------------- 3678 11 1.215956 1 Ne dxy 14 0.963371 1 Ne dyz 3679 12 -0.762433 1 Ne dxz 3680 3681 Vector 11 Occ=0.000000D+00 E= 2.640909D+00 3682 MO Center= 5.0D-17, 4.4D-17, -2.0D-16, r^2= 4.1D-01 3683 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3684 ----- ------------ --------------- ----- ------------ --------------- 3685 14 1.387383 1 Ne dyz 11 -0.669702 1 Ne dxy 3686 12 0.668296 1 Ne dxz 10 0.218915 1 Ne dxx 3687 13 -0.204691 1 Ne dyy 3688 3689 Vector 12 Occ=0.000000D+00 E= 2.640909D+00 3690 MO Center= 9.8D-18, 3.0D-17, 3.4D-17, r^2= 4.1D-01 3691 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3692 ----- ------------ --------------- ----- ------------ --------------- 3693 12 1.202540 1 Ne dxz 11 0.998894 1 Ne dxy 3694 13 -0.363149 1 Ne dyy 10 0.313151 1 Ne dxx 3695 14 -0.302038 1 Ne dyz 3696 3697 Vector 13 Occ=0.000000D+00 E= 2.640909D+00 3698 MO Center= 3.2D-18, 4.3D-17, 1.2D-17, r^2= 4.1D-01 3699 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3700 ----- ------------ --------------- ----- ------------ --------------- 3701 13 -0.774202 1 Ne dyy 10 0.762221 1 Ne dxx 3702 12 -0.725222 1 Ne dxz 11 -0.240112 1 Ne dxy 3703 14 -0.235312 1 Ne dyz 3704 3705 Vector 14 Occ=0.000000D+00 E= 2.640909D+00 3706 MO Center= -1.1D-16, -2.5D-17, 1.3D-17, r^2= 4.1D-01 3707 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3708 ----- ------------ --------------- ----- ------------ --------------- 3709 15 0.996655 1 Ne dzz 10 -0.520765 1 Ne dxx 3710 13 -0.475890 1 Ne dyy 3711 3712 Vector 15 Occ=0.000000D+00 E= 4.768488D+00 3713 MO Center= 1.9D-18, 1.7D-17, 1.2D-17, r^2= 5.6D-01 3714 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3715 ----- ------------ --------------- ----- ------------ --------------- 3716 3 2.654821 1 Ne s 10 -1.417387 1 Ne dxx 3717 13 -1.417387 1 Ne dyy 15 -1.417387 1 Ne dzz 3718 1 -0.439035 1 Ne s 2 0.388886 1 Ne s 3719 3720 3721 Parallel integral file used 4 records with 0 large values 3722 3723 3724 Task times cpu: 0.1s wall: 0.1s 3725 3726 3727 NWChem Input Module 3728 ------------------- 3729 3730 3731 3732 NWChem DFT Module 3733 ----------------- 3734 3735 3736 3737 3738 Summary of "ao basis" -> "ao basis" (cartesian) 3739 ------------------------------------------------------------------------------ 3740 Tag Description Shells Functions and Types 3741 ---------------- ------------------------------ ------ --------------------- 3742 Ne user specified 6 15 3s2p1d 3743 3744 3745 int_init: cando_txs set to always be F 3746 Caching 1-el integrals 3747 3748 General Information 3749 ------------------- 3750 SCF calculation type: DFT 3751 Wavefunction type: closed shell. 3752 No. of atoms : 1 3753 No. of electrons : 10 3754 Alpha electrons : 5 3755 Beta electrons : 5 3756 Charge : 0 3757 Spin multiplicity: 1 3758 Use of symmetry is: off; symmetry adaption is: off 3759 Maximum number of iterations: 30 3760 This is a Direct SCF calculation. 3761 AO basis - number of functions: 15 3762 number of shells: 6 3763 Convergence on energy requested: 1.00D-06 3764 Convergence on density requested: 1.00D-05 3765 Convergence on gradient requested: 5.00D-04 3766 3767 XC Information 3768 -------------- 3769 Slater Exchange Functional 1.000 local 3770 VWN V Correlation Functional 1.000 local 3771 3772 Range-Separation Parameters 3773 --------------------------- 3774 Alpha : 0.00 3775 Beta : 1.00 3776 Gamma : 0.50 3777 Short-Range HF : F 3778 3779 Grid Information 3780 ---------------- 3781 Grid used for XC integration: medium 3782 Radial quadrature: Mura-Knowles 3783 Angular quadrature: Lebedev. 3784 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 3785 --- ---------- --------- --------- --------- 3786 Ne 0.50 49 3.0 434 3787 Grid pruning is: on 3788 Number of quadrature shells: 49 3789 Spatial weights used: Erf1 3790 3791 Convergence Information 3792 ----------------------- 3793 Convergence aids based upon iterative change in 3794 total energy or number of iterations. 3795 Levelshifting, if invoked, occurs when the 3796 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 3797 DIIS, if invoked, will attempt to extrapolate 3798 using up to (NFOCK): 10 stored Fock matrices. 3799 3800 Damping( 0%) Levelshifting(0.5) DIIS 3801 --------------- ------------------- --------------- 3802 dE on: start ASAP start 3803 dE off: 2 iters 30 iters 30 iters 3804 3805 3806 Screening Tolerance Information 3807 ------------------------------- 3808 Density screening/tol_rho: 1.00D-10 3809 AO Gaussian exp screening on grid/accAOfunc: 14 3810 CD Gaussian exp screening on grid/accCDfunc: 20 3811 XC Gaussian exp screening on grid/accXCfunc: 20 3812 Schwarz screening/accCoul: 1.00D-08 3813 3814 ================================== 3815 === Current Density Functional === 3816 ================================== 3817 3818 1.00000000 Hartree-Fock Exchange 3819 1.00000000 BNL Exchange (R Baer, D Neuhauser, E Livshits, Phys.Chem.Chem.Phys. 9, 2932 (2007) doi:10.1039/B617919C) 3820 3821 Range-Separation Parameters 3822 --------------------------- 3823 Alpha : 0.00 3824 Beta : 1.00 3825 Gamma : 0.50 3826 Short-Range HF : F 3827 3828 Superposition of Atomic Density Guess 3829 ------------------------------------- 3830 3831 Sum of atomic energies: -128.50462544 3832 3833 Non-variational initial energy 3834 ------------------------------ 3835 3836 Total energy = -128.504625 3837 1-e energy = -182.542959 3838 2-e energy = 54.038334 3839 HOMO = -0.852610 3840 LUMO = 1.078259 3841 3842 Time after variat. SCF: 1.0 3843 Time prior to 1st pass: 1.0 3844 3845 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 3846 Record size in doubles = 12289 No. of grid_pts per rec = 3070 3847 Max. records in memory = 3 Max. recs in file = 253312716 3848 3849 3850 Memory utilization after 1st SCF pass: 3851 Heap Space remaining (MW): 13.07 13069846 3852 Stack Space remaining (MW): 13.11 13107024 3853 3854 convergence iter energy DeltaE RMS-Dens Diis-err time 3855 ---------------- ----- ----------------- --------- --------- --------- ------ 3856 d= 0,ls=0.0,diis 1 -127.6838864156 -1.28D+02 1.26D-02 3.11D-01 1.0 3857 d= 0,ls=0.0,diis 2 -127.6879038356 -4.02D-03 5.87D-03 2.78D-02 1.0 3858 d= 0,ls=0.0,diis 3 -127.6893519588 -1.45D-03 2.02D-03 7.05D-03 1.0 3859 d= 0,ls=0.0,diis 4 -127.6898222344 -4.70D-04 8.65D-05 1.72D-06 1.0 3860 d= 0,ls=0.0,diis 5 -127.6898224035 -1.69D-07 1.61D-06 5.91D-09 1.0 3861 3862 3863 Total DFT energy = -127.689822403500 3864 One electron energy = -182.089329298052 3865 Coulomb energy = 65.573214061520 3866 Exchange-Corr. energy = -11.173707166968 3867 Nuclear repulsion energy = 0.000000000000 3868 3869 Numeric. integr. density = 9.999999359462 3870 3871 Total iterative time = 0.1s 3872 3873 3874 3875 DFT Final Molecular Orbital Analysis 3876 ------------------------------------ 3877 3878 Vector 1 Occ=2.000000D+00 E=-3.051305D+01 3879 MO Center= -4.6D-18, -4.2D-18, -1.2D-18, r^2= 9.6D-03 3880 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3881 ----- ------------ --------------- ----- ------------ --------------- 3882 1 0.997556 1 Ne s 3883 3884 Vector 2 Occ=2.000000D+00 E=-1.545461D+00 3885 MO Center= 8.0D-17, -4.2D-18, 3.2D-17, r^2= 2.8D-01 3886 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3887 ----- ------------ --------------- ----- ------------ --------------- 3888 3 0.551888 1 Ne s 2 0.546891 1 Ne s 3889 1 -0.260446 1 Ne s 3890 3891 Vector 3 Occ=2.000000D+00 E=-6.842407D-01 3892 MO Center= 5.5D-17, 7.1D-17, -2.5D-17, r^2= 3.6D-01 3893 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3894 ----- ------------ --------------- ----- ------------ --------------- 3895 6 -0.509341 1 Ne pz 4 0.469509 1 Ne px 3896 5 -0.400811 1 Ne py 9 -0.213751 1 Ne pz 3897 7 0.197035 1 Ne px 8 -0.168205 1 Ne py 3898 3899 Vector 4 Occ=2.000000D+00 E=-6.842407D-01 3900 MO Center= 6.2D-18, 1.2D-17, -1.9D-17, r^2= 3.6D-01 3901 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3902 ----- ------------ --------------- ----- ------------ --------------- 3903 6 0.581225 1 Ne pz 5 -0.516458 1 Ne py 3904 9 0.243918 1 Ne pz 8 -0.216738 1 Ne py 3905 4 0.189644 1 Ne px 3906 3907 Vector 5 Occ=2.000000D+00 E=-6.842407D-01 3908 MO Center= -4.5D-17, -3.1D-17, 1.6D-18, r^2= 3.6D-01 3909 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3910 ----- ------------ --------------- ----- ------------ --------------- 3911 4 0.619769 1 Ne px 5 0.461669 1 Ne py 3912 7 0.260094 1 Ne px 6 0.208004 1 Ne pz 3913 8 0.193745 1 Ne py 3914 3915 Vector 6 Occ=0.000000D+00 E= 9.905323D-01 3916 MO Center= 6.0D-16, 4.7D-17, 3.1D-16, r^2= 1.1D+00 3917 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3918 ----- ------------ --------------- ----- ------------ --------------- 3919 7 0.952137 1 Ne px 4 -0.701400 1 Ne px 3920 9 0.496891 1 Ne pz 6 -0.366039 1 Ne pz 3921 3922 Vector 7 Occ=0.000000D+00 E= 9.905323D-01 3923 MO Center= 7.0D-17, -5.9D-16, -4.9D-17, r^2= 1.1D+00 3924 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3925 ----- ------------ --------------- ----- ------------ --------------- 3926 8 1.065001 1 Ne py 5 -0.784542 1 Ne py 3927 3928 Vector 8 Occ=0.000000D+00 E= 9.905323D-01 3929 MO Center= 9.4D-17, 5.1D-17, -1.8D-16, r^2= 1.1D+00 3930 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3931 ----- ------------ --------------- ----- ------------ --------------- 3932 9 0.945559 1 Ne pz 6 -0.696554 1 Ne pz 3933 7 -0.490475 1 Ne px 4 0.361312 1 Ne px 3934 3935 Vector 9 Occ=0.000000D+00 E= 1.272727D+00 3936 MO Center= -7.2D-16, 4.8D-16, -1.8D-16, r^2= 9.2D-01 3937 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3938 ----- ------------ --------------- ----- ------------ --------------- 3939 3 2.634073 1 Ne s 2 -1.483105 1 Ne s 3940 10 -0.556732 1 Ne dxx 13 -0.556732 1 Ne dyy 3941 15 -0.556732 1 Ne dzz 3942 3943 Vector 10 Occ=0.000000D+00 E= 2.866844D+00 3944 MO Center= 1.1D-16, -1.2D-16, -2.3D-17, r^2= 4.1D-01 3945 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3946 ----- ------------ --------------- ----- ------------ --------------- 3947 13 -0.879270 1 Ne dyy 10 0.824729 1 Ne dxx 3948 12 -0.289393 1 Ne dxz 3949 3950 Vector 11 Occ=0.000000D+00 E= 2.866844D+00 3951 MO Center= 4.0D-17, -8.5D-17, -9.0D-17, r^2= 4.1D-01 3952 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3953 ----- ------------ --------------- ----- ------------ --------------- 3954 11 1.246548 1 Ne dxy 14 1.060425 1 Ne dyz 3955 15 0.299911 1 Ne dzz 12 -0.205319 1 Ne dxz 3956 10 -0.199001 1 Ne dxx 3957 3958 Vector 12 Occ=0.000000D+00 E= 2.866844D+00 3959 MO Center= 8.6D-17, 3.8D-17, -2.5D-18, r^2= 4.1D-01 3960 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3961 ----- ------------ --------------- ----- ------------ --------------- 3962 12 1.547235 1 Ne dxz 14 0.659167 1 Ne dyz 3963 11 -0.304729 1 Ne dxy 13 -0.152327 1 Ne dyy 3964 3965 Vector 13 Occ=0.000000D+00 E= 2.866844D+00 3966 MO Center= 6.4D-17, -2.7D-17, 1.6D-17, r^2= 4.1D-01 3967 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3968 ----- ------------ --------------- ----- ------------ --------------- 3969 14 0.998119 1 Ne dyz 15 -0.738201 1 Ne dzz 3970 12 -0.464094 1 Ne dxz 11 -0.391604 1 Ne dxy 3971 10 0.376136 1 Ne dxx 13 0.362065 1 Ne dyy 3972 3973 Vector 14 Occ=0.000000D+00 E= 2.866844D+00 3974 MO Center= 1.3D-17, -1.7D-17, -2.9D-17, r^2= 4.1D-01 3975 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3976 ----- ------------ --------------- ----- ------------ --------------- 3977 11 1.093799 1 Ne dxy 14 -0.666747 1 Ne dyz 3978 15 -0.601104 1 Ne dzz 12 0.514565 1 Ne dxz 3979 10 0.351291 1 Ne dxx 13 0.249813 1 Ne dyy 3980 3981 Vector 15 Occ=0.000000D+00 E= 5.033895D+00 3982 MO Center= -4.5D-19, 2.0D-18, 1.7D-18, r^2= 5.5D-01 3983 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3984 ----- ------------ --------------- ----- ------------ --------------- 3985 3 2.633018 1 Ne s 10 -1.412320 1 Ne dxx 3986 13 -1.412320 1 Ne dyy 15 -1.412320 1 Ne dzz 3987 1 -0.442841 1 Ne s 2 0.405024 1 Ne s 3988 3989 3990 Task times cpu: 0.1s wall: 0.1s 3991 3992 3993 NWChem Input Module 3994 ------------------- 3995 3996 3997 3998 NWChem DFT Module 3999 ----------------- 4000 4001 4002 4003 4004 Summary of "ao basis" -> "ao basis" (cartesian) 4005 ------------------------------------------------------------------------------ 4006 Tag Description Shells Functions and Types 4007 ---------------- ------------------------------ ------ --------------------- 4008 Ne user specified 6 15 3s2p1d 4009 4010 4011 int_init: cando_txs set to always be F 4012 Caching 1-el integrals 4013 4014 General Information 4015 ------------------- 4016 SCF calculation type: DFT 4017 Wavefunction type: closed shell. 4018 No. of atoms : 1 4019 No. of electrons : 10 4020 Alpha electrons : 5 4021 Beta electrons : 5 4022 Charge : 0 4023 Spin multiplicity: 1 4024 Use of symmetry is: off; symmetry adaption is: off 4025 Maximum number of iterations: 30 4026 This is a Direct SCF calculation. 4027 AO basis - number of functions: 15 4028 number of shells: 6 4029 Convergence on energy requested: 1.00D-06 4030 Convergence on density requested: 1.00D-05 4031 Convergence on gradient requested: 5.00D-04 4032 4033 XC Information 4034 -------------- 4035 Slater Exchange Functional 1.000 local 4036 VWN V Correlation Functional 1.000 local 4037 4038 Range-Separation Parameters 4039 --------------------------- 4040 Alpha : 0.19 4041 Beta : 0.46 4042 Gamma : 0.33 4043 Short-Range HF : F 4044 4045 Grid Information 4046 ---------------- 4047 Grid used for XC integration: medium 4048 Radial quadrature: Mura-Knowles 4049 Angular quadrature: Lebedev. 4050 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 4051 --- ---------- --------- --------- --------- 4052 Ne 0.50 49 3.0 434 4053 Grid pruning is: on 4054 Number of quadrature shells: 49 4055 Spatial weights used: Erf1 4056 4057 Convergence Information 4058 ----------------------- 4059 Convergence aids based upon iterative change in 4060 total energy or number of iterations. 4061 Levelshifting, if invoked, occurs when the 4062 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 4063 DIIS, if invoked, will attempt to extrapolate 4064 using up to (NFOCK): 10 stored Fock matrices. 4065 4066 Damping( 0%) Levelshifting(0.5) DIIS 4067 --------------- ------------------- --------------- 4068 dE on: start ASAP start 4069 dE off: 2 iters 30 iters 30 iters 4070 4071 4072 Screening Tolerance Information 4073 ------------------------------- 4074 Density screening/tol_rho: 1.00D-10 4075 AO Gaussian exp screening on grid/accAOfunc: 14 4076 CD Gaussian exp screening on grid/accCDfunc: 20 4077 XC Gaussian exp screening on grid/accXCfunc: 20 4078 Schwarz screening/accCoul: 1.00D-08 4079 4080 ================================== 4081 === Current Density Functional === 4082 ================================== 4083 4084 1.00000000 Hartree-Fock Exchange 4085 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) 4086 4087 Range-Separation Parameters 4088 --------------------------- 4089 Alpha : 0.19 4090 Beta : 0.46 4091 Gamma : 0.33 4092 Short-Range HF : F 4093 4094 Superposition of Atomic Density Guess 4095 ------------------------------------- 4096 4097 Sum of atomic energies: -128.50462544 4098 4099 Non-variational initial energy 4100 ------------------------------ 4101 4102 Total energy = -128.504625 4103 1-e energy = -182.542959 4104 2-e energy = 54.038334 4105 HOMO = -0.852610 4106 LUMO = 1.078259 4107 4108 Time after variat. SCF: 1.0 4109 Time prior to 1st pass: 1.0 4110 4111 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 4112 Record size in doubles = 12289 No. of grid_pts per rec = 3070 4113 Max. records in memory = 3 Max. recs in file = 253312716 4114 4115 4116 Memory utilization after 1st SCF pass: 4117 Heap Space remaining (MW): 13.07 13069846 4118 Stack Space remaining (MW): 13.11 13107024 4119 4120 convergence iter energy DeltaE RMS-Dens Diis-err time 4121 ---------------- ----- ----------------- --------- --------- --------- ------ 4122 d= 0,ls=0.0,diis 1 -128.4718460720 -1.28D+02 8.13D-03 6.59D-02 1.0 4123 d= 0,ls=0.0,diis 2 -128.4727240350 -8.78D-04 3.79D-03 1.13D-02 1.1 4124 d= 0,ls=0.0,diis 3 -128.4733319734 -6.08D-04 1.26D-03 2.56D-03 1.1 4125 d= 0,ls=0.0,diis 4 -128.4735105753 -1.79D-04 1.37D-05 3.83D-08 1.1 4126 d= 0,ls=0.0,diis 5 -128.4735105797 -4.31D-09 8.16D-07 1.20D-09 1.1 4127 4128 4129 Total DFT energy = -128.473510579663 4130 One electron energy = -182.290879815445 4131 Coulomb energy = 65.809201604586 4132 Exchange-Corr. energy = -11.991832368804 4133 Nuclear repulsion energy = 0.000000000000 4134 4135 Numeric. integr. density = 9.999999368727 4136 4137 Total iterative time = 0.1s 4138 4139 4140 4141 DFT Final Molecular Orbital Analysis 4142 ------------------------------------ 4143 4144 Vector 1 Occ=2.000000D+00 E=-3.100126D+01 4145 MO Center= 1.0D-18, -3.2D-18, -3.4D-19, r^2= 9.5D-03 4146 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4147 ----- ------------ --------------- ----- ------------ --------------- 4148 1 0.999332 1 Ne s 4149 4150 Vector 2 Occ=2.000000D+00 E=-1.489237D+00 4151 MO Center= -5.1D-17, 1.4D-17, -8.5D-18, r^2= 2.8D-01 4152 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4153 ----- ------------ --------------- ----- ------------ --------------- 4154 2 0.564460 1 Ne s 3 0.529835 1 Ne s 4155 1 -0.259505 1 Ne s 4156 4157 Vector 3 Occ=2.000000D+00 E=-6.007604D-01 4158 MO Center= -2.1D-17, 9.4D-17, -3.4D-18, r^2= 3.6D-01 4159 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4160 ----- ------------ --------------- ----- ------------ --------------- 4161 6 0.761071 1 Ne pz 9 0.316392 1 Ne pz 4162 4 0.253244 1 Ne px 4163 4164 Vector 4 Occ=2.000000D+00 E=-6.007604D-01 4165 MO Center= -7.5D-18, -2.2D-17, 4.0D-17, r^2= 3.6D-01 4166 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4167 ----- ------------ --------------- ----- ------------ --------------- 4168 4 0.746367 1 Ne px 7 0.310279 1 Ne px 4169 6 -0.247940 1 Ne pz 5 0.157567 1 Ne py 4170 4171 Vector 5 Occ=2.000000D+00 E=-6.007604D-01 4172 MO Center= -2.6D-19, 1.1D-17, 4.8D-17, r^2= 3.6D-01 4173 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4174 ----- ------------ --------------- ----- ------------ --------------- 4175 5 0.786469 1 Ne py 8 0.326951 1 Ne py 4176 4177 Vector 6 Occ=0.000000D+00 E= 9.248919D-01 4178 MO Center= 1.7D-17, 9.5D-18, -5.3D-18, r^2= 1.1D+00 4179 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4180 ----- ------------ --------------- ----- ------------ --------------- 4181 8 0.947596 1 Ne py 5 -0.695977 1 Ne py 4182 7 0.473134 1 Ne px 4 -0.347501 1 Ne px 4183 9 -0.183601 1 Ne pz 4184 4185 Vector 7 Occ=0.000000D+00 E= 9.248919D-01 4186 MO Center= 6.2D-16, -3.5D-16, -1.5D-16, r^2= 1.1D+00 4187 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4188 ----- ------------ --------------- ----- ------------ --------------- 4189 7 0.904786 1 Ne px 4 -0.664535 1 Ne px 4190 8 -0.506628 1 Ne py 5 0.372101 1 Ne py 4191 9 -0.283186 1 Ne pz 6 0.207990 1 Ne pz 4192 4193 Vector 8 Occ=0.000000D+00 E= 9.248919D-01 4194 MO Center= 1.3D-16, 2.3D-17, 4.2D-16, r^2= 1.1D+00 4195 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4196 ----- ------------ --------------- ----- ------------ --------------- 4197 9 1.020588 1 Ne pz 6 -0.749588 1 Ne pz 4198 7 0.336169 1 Ne px 4 -0.246905 1 Ne px 4199 4200 Vector 9 Occ=0.000000D+00 E= 1.196607D+00 4201 MO Center= -7.2D-16, 3.7D-16, -3.4D-16, r^2= 9.3D-01 4202 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4203 ----- ------------ --------------- ----- ------------ --------------- 4204 3 2.632737 1 Ne s 2 -1.478059 1 Ne s 4205 10 -0.552800 1 Ne dxx 13 -0.552800 1 Ne dyy 4206 15 -0.552800 1 Ne dzz 4207 4208 Vector 10 Occ=0.000000D+00 E= 2.792252D+00 4209 MO Center= 6.4D-17, 1.6D-16, 6.1D-17, r^2= 4.1D-01 4210 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4211 ----- ------------ --------------- ----- ------------ --------------- 4212 14 1.574399 1 Ne dyz 12 0.645743 1 Ne dxz 4213 11 0.182767 1 Ne dxy 15 0.153708 1 Ne dzz 4214 4215 Vector 11 Occ=0.000000D+00 E= 2.792252D+00 4216 MO Center= -3.8D-17, -3.4D-17, 9.8D-18, r^2= 4.1D-01 4217 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4218 ----- ------------ --------------- ----- ------------ --------------- 4219 11 1.405730 1 Ne dxy 12 -0.967742 1 Ne dxz 4220 14 0.254312 1 Ne dyz 4221 4222 Vector 12 Occ=0.000000D+00 E= 2.792252D+00 4223 MO Center= 5.8D-17, -2.7D-17, 1.2D-17, r^2= 4.1D-01 4224 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4225 ----- ------------ --------------- ----- ------------ --------------- 4226 12 1.234472 1 Ne dxz 11 0.979694 1 Ne dxy 4227 14 -0.611404 1 Ne dyz 10 0.201297 1 Ne dxx 4228 13 -0.172936 1 Ne dyy 4229 4230 Vector 13 Occ=0.000000D+00 E= 2.792252D+00 4231 MO Center= 4.4D-17, -3.4D-17, 8.5D-18, r^2= 4.1D-01 4232 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4233 ----- ------------ --------------- ----- ------------ --------------- 4234 10 0.949908 1 Ne dxx 13 -0.665841 1 Ne dyy 4235 15 -0.284067 1 Ne dzz 12 -0.270726 1 Ne dxz 4236 14 0.215042 1 Ne dyz 11 -0.166537 1 Ne dxy 4237 4238 Vector 14 Occ=0.000000D+00 E= 2.792252D+00 4239 MO Center= 1.4D-17, -1.1D-16, -1.0D-16, r^2= 4.1D-01 4240 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4241 ----- ------------ --------------- ----- ------------ --------------- 4242 15 0.943345 1 Ne dzz 13 -0.717387 1 Ne dyy 4243 10 -0.225959 1 Ne dxx 12 -0.221984 1 Ne dxz 4244 14 -0.191142 1 Ne dyz 4245 4246 Vector 15 Occ=0.000000D+00 E= 4.962085D+00 4247 MO Center= -2.6D-17, 5.0D-18, -3.0D-17, r^2= 5.6D-01 4248 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4249 ----- ------------ --------------- ----- ------------ --------------- 4250 3 2.638867 1 Ne s 10 -1.413860 1 Ne dxx 4251 13 -1.413860 1 Ne dyy 15 -1.413860 1 Ne dzz 4252 1 -0.439411 1 Ne s 2 0.399395 1 Ne s 4253 4254 4255 Task times cpu: 0.1s wall: 0.1s 4256 4257 4258 NWChem Input Module 4259 ------------------- 4260 4261 4262 4263 NWChem DFT Module 4264 ----------------- 4265 4266 4267 4268 4269 Summary of "ao basis" -> "ao basis" (cartesian) 4270 ------------------------------------------------------------------------------ 4271 Tag Description Shells Functions and Types 4272 ---------------- ------------------------------ ------ --------------------- 4273 Ne user specified 6 15 3s2p1d 4274 4275 4276 int_init: cando_txs set to always be F 4277 Caching 1-el integrals 4278 4279 General Information 4280 ------------------- 4281 SCF calculation type: DFT 4282 Wavefunction type: closed shell. 4283 No. of atoms : 1 4284 No. of electrons : 10 4285 Alpha electrons : 5 4286 Beta electrons : 5 4287 Charge : 0 4288 Spin multiplicity: 1 4289 Use of symmetry is: off; symmetry adaption is: off 4290 Maximum number of iterations: 30 4291 This is a Direct SCF calculation. 4292 AO basis - number of functions: 15 4293 number of shells: 6 4294 Convergence on energy requested: 1.00D-06 4295 Convergence on density requested: 1.00D-05 4296 Convergence on gradient requested: 5.00D-04 4297 4298 XC Information 4299 -------------- 4300 Slater Exchange Functional 1.000 local 4301 VWN V Correlation Functional 1.000 local 4302 4303 Range-Separation Parameters 4304 --------------------------- 4305 Alpha : 0.50 4306 Beta : 0.50 4307 Gamma : 0.30 4308 Short-Range HF : F 4309 4310 Grid Information 4311 ---------------- 4312 Grid used for XC integration: medium 4313 Radial quadrature: Mura-Knowles 4314 Angular quadrature: Lebedev. 4315 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 4316 --- ---------- --------- --------- --------- 4317 Ne 0.50 49 3.0 434 4318 Grid pruning is: on 4319 Number of quadrature shells: 49 4320 Spatial weights used: Erf1 4321 4322 Convergence Information 4323 ----------------------- 4324 Convergence aids based upon iterative change in 4325 total energy or number of iterations. 4326 Levelshifting, if invoked, occurs when the 4327 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 4328 DIIS, if invoked, will attempt to extrapolate 4329 using up to (NFOCK): 10 stored Fock matrices. 4330 4331 Damping( 0%) Levelshifting(0.5) DIIS 4332 --------------- ------------------- --------------- 4333 dE on: start ASAP start 4334 dE off: 2 iters 30 iters 30 iters 4335 4336 4337 Screening Tolerance Information 4338 ------------------------------- 4339 Density screening/tol_rho: 1.00D-10 4340 AO Gaussian exp screening on grid/accAOfunc: 14 4341 CD Gaussian exp screening on grid/accCDfunc: 20 4342 XC Gaussian exp screening on grid/accXCfunc: 20 4343 Schwarz screening/accCoul: 1.00D-08 4344 4345 ================================== 4346 === Current Density Functional === 4347 ================================== 4348 4349 1.00000000 Hartree-Fock Exchange 4350 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) 4351 4352 Range-Separation Parameters 4353 --------------------------- 4354 Alpha : 0.50 4355 Beta : 0.50 4356 Gamma : 0.30 4357 Short-Range HF : F 4358 4359 Superposition of Atomic Density Guess 4360 ------------------------------------- 4361 4362 Sum of atomic energies: -128.50462544 4363 4364 Non-variational initial energy 4365 ------------------------------ 4366 4367 Total energy = -128.504625 4368 1-e energy = -182.542959 4369 2-e energy = 54.038334 4370 HOMO = -0.852610 4371 LUMO = 1.078259 4372 4373 Time after variat. SCF: 1.1 4374 Time prior to 1st pass: 1.1 4375 4376 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 4377 Record size in doubles = 12289 No. of grid_pts per rec = 3070 4378 Max. records in memory = 3 Max. recs in file = 253312716 4379 4380 4381 Memory utilization after 1st SCF pass: 4382 Heap Space remaining (MW): 13.07 13069846 4383 Stack Space remaining (MW): 13.11 13107024 4384 4385 convergence iter energy DeltaE RMS-Dens Diis-err time 4386 ---------------- ----- ----------------- --------- --------- --------- ------ 4387 d= 0,ls=0.0,diis 1 -128.0376836854 -1.28D+02 5.75D-03 7.64D-02 1.1 4388 d= 0,ls=0.0,diis 2 -128.0387045666 -1.02D-03 2.68D-03 6.06D-03 1.1 4389 d= 0,ls=0.0,diis 3 -128.0390593793 -3.55D-04 8.09D-04 1.11D-03 1.2 4390 d= 0,ls=0.0,diis 4 -128.0391346720 -7.53D-05 2.57D-05 2.32D-07 1.2 4391 d= 0,ls=0.0,diis 5 -128.0391346916 -1.96D-08 6.25D-07 9.66D-10 1.2 4392 4393 4394 Total DFT energy = -128.039134691567 4395 One electron energy = -182.294822452395 4396 Coulomb energy = 65.812552146966 4397 Exchange-Corr. energy = -11.556864386138 4398 Nuclear repulsion energy = 0.000000000000 4399 4400 Numeric. integr. density = 9.999999370165 4401 4402 Total iterative time = 0.1s 4403 4404 4405 4406 DFT Final Molecular Orbital Analysis 4407 ------------------------------------ 4408 4409 Vector 1 Occ=2.000000D+00 E=-3.157369D+01 4410 MO Center= -6.7D-18, -8.6D-18, 5.6D-20, r^2= 9.5D-03 4411 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4412 ----- ------------ --------------- ----- ------------ --------------- 4413 1 0.999014 1 Ne s 4414 4415 Vector 2 Occ=2.000000D+00 E=-1.680500D+00 4416 MO Center= 5.5D-17, 4.9D-17, 7.1D-18, r^2= 2.7D-01 4417 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4418 ----- ------------ --------------- ----- ------------ --------------- 4419 2 0.565792 1 Ne s 3 0.517484 1 Ne s 4420 1 -0.258885 1 Ne s 4421 4422 Vector 3 Occ=2.000000D+00 E=-7.249495D-01 4423 MO Center= 9.8D-18, -2.2D-17, -3.0D-17, r^2= 3.6D-01 4424 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4425 ----- ------------ --------------- ----- ------------ --------------- 4426 6 0.604377 1 Ne pz 4 0.525524 1 Ne px 4427 9 0.250893 1 Ne pz 7 0.218159 1 Ne px 4428 4429 Vector 4 Occ=2.000000D+00 E=-7.249495D-01 4430 MO Center= -3.2D-17, -5.0D-19, 2.8D-17, r^2= 3.6D-01 4431 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4432 ----- ------------ --------------- ----- ------------ --------------- 4433 5 0.703574 1 Ne py 4 0.317221 1 Ne px 4434 8 0.292072 1 Ne py 6 -0.219430 1 Ne pz 4435 4436 Vector 5 Occ=2.000000D+00 E=-7.249495D-01 4437 MO Center= 5.7D-17, 3.9D-17, 2.5D-17, r^2= 3.6D-01 4438 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4439 ----- ------------ --------------- ----- ------------ --------------- 4440 4 0.516710 1 Ne px 6 -0.479973 1 Ne pz 4441 5 -0.382664 1 Ne py 7 0.214500 1 Ne px 4442 9 -0.199249 1 Ne pz 8 -0.158854 1 Ne py 4443 4444 Vector 6 Occ=0.000000D+00 E= 1.011319D+00 4445 MO Center= 3.3D-17, -5.1D-17, 1.3D-16, r^2= 1.1D+00 4446 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4447 ----- ------------ --------------- ----- ------------ --------------- 4448 9 1.049454 1 Ne pz 6 -0.770442 1 Ne pz 4449 8 -0.177917 1 Ne py 7 0.150791 1 Ne px 4450 4451 Vector 7 Occ=0.000000D+00 E= 1.011319D+00 4452 MO Center= 2.3D-16, 1.7D-16, 5.1D-17, r^2= 1.1D+00 4453 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4454 ----- ------------ --------------- ----- ------------ --------------- 4455 8 0.837332 1 Ne py 7 0.672732 1 Ne px 4456 5 -0.614716 1 Ne py 4 -0.493877 1 Ne px 4457 4458 Vector 8 Occ=0.000000D+00 E= 1.011319D+00 4459 MO Center= -1.8D-16, 2.0D-16, 2.8D-17, r^2= 1.1D+00 4460 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4461 ----- ------------ --------------- ----- ------------ --------------- 4462 7 0.824887 1 Ne px 8 -0.650358 1 Ne py 4463 4 -0.605580 1 Ne px 5 0.477451 1 Ne py 4464 9 -0.228782 1 Ne pz 6 0.167957 1 Ne pz 4465 4466 Vector 9 Occ=0.000000D+00 E= 1.278865D+00 4467 MO Center= -6.0D-17, -2.7D-16, -1.4D-16, r^2= 9.3D-01 4468 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4469 ----- ------------ --------------- ----- ------------ --------------- 4470 3 2.654988 1 Ne s 2 -1.473788 1 Ne s 4471 10 -0.564258 1 Ne dxx 13 -0.564258 1 Ne dyy 4472 15 -0.564258 1 Ne dzz 4473 4474 Vector 10 Occ=0.000000D+00 E= 2.911795D+00 4475 MO Center= -2.1D-16, 1.8D-16, 2.9D-17, r^2= 4.1D-01 4476 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4477 ----- ------------ --------------- ----- ------------ --------------- 4478 10 0.890104 1 Ne dxx 13 -0.800401 1 Ne dyy 4479 14 -0.271049 1 Ne dyz 11 -0.210208 1 Ne dxy 4480 4481 Vector 11 Occ=0.000000D+00 E= 2.911795D+00 4482 MO Center= 7.9D-18, -1.1D-16, 2.8D-17, r^2= 4.1D-01 4483 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4484 ----- ------------ --------------- ----- ------------ --------------- 4485 11 1.219518 1 Ne dxy 14 0.973033 1 Ne dyz 4486 12 -0.677646 1 Ne dxz 13 -0.177978 1 Ne dyy 4487 4488 Vector 12 Occ=0.000000D+00 E= 2.911795D+00 4489 MO Center= -2.0D-17, -4.4D-17, -8.1D-18, r^2= 4.1D-01 4490 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4491 ----- ------------ --------------- ----- ------------ --------------- 4492 14 -1.196853 1 Ne dyz 11 1.173174 1 Ne dxy 4493 12 0.332827 1 Ne dxz 15 -0.157900 1 Ne dzz 4494 4495 Vector 13 Occ=0.000000D+00 E= 2.911795D+00 4496 MO Center= -5.1D-17, -3.7D-17, -1.5D-16, r^2= 4.1D-01 4497 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4498 ----- ------------ --------------- ----- ------------ --------------- 4499 12 1.538685 1 Ne dxz 14 0.719069 1 Ne dyz 4500 11 0.260838 1 Ne dxy 4501 4502 Vector 14 Occ=0.000000D+00 E= 2.911795D+00 4503 MO Center= 4.4D-17, 2.8D-17, 9.4D-17, r^2= 4.1D-01 4504 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4505 ----- ------------ --------------- ----- ------------ --------------- 4506 15 0.976855 1 Ne dzz 13 -0.560452 1 Ne dyy 4507 10 -0.416403 1 Ne dxx 12 0.249151 1 Ne dxz 4508 14 -0.173844 1 Ne dyz 11 0.155611 1 Ne dxy 4509 4510 Vector 15 Occ=0.000000D+00 E= 5.149414D+00 4511 MO Center= 1.8D-17, -1.5D-17, 1.7D-17, r^2= 5.5D-01 4512 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4513 ----- ------------ --------------- ----- ------------ --------------- 4514 3 2.618954 1 Ne s 10 -1.409316 1 Ne dxx 4515 13 -1.409316 1 Ne dyy 15 -1.409316 1 Ne dzz 4516 1 -0.440522 1 Ne s 2 0.413056 1 Ne s 4517 4518 4519 Task times cpu: 0.1s wall: 0.1s 4520 4521 4522 NWChem Input Module 4523 ------------------- 4524 4525 4526 4527 NWChem DFT Module 4528 ----------------- 4529 4530 4531 4532 4533 Summary of "ao basis" -> "ao basis" (cartesian) 4534 ------------------------------------------------------------------------------ 4535 Tag Description Shells Functions and Types 4536 ---------------- ------------------------------ ------ --------------------- 4537 Ne user specified 6 15 3s2p1d 4538 4539 4540 Caching 1-el integrals 4541 4542 General Information 4543 ------------------- 4544 SCF calculation type: DFT 4545 Wavefunction type: closed shell. 4546 No. of atoms : 1 4547 No. of electrons : 10 4548 Alpha electrons : 5 4549 Beta electrons : 5 4550 Charge : 0 4551 Spin multiplicity: 1 4552 Use of symmetry is: off; symmetry adaption is: off 4553 Maximum number of iterations: 30 4554 AO basis - number of functions: 15 4555 number of shells: 6 4556 Convergence on energy requested: 1.00D-06 4557 Convergence on density requested: 1.00D-05 4558 Convergence on gradient requested: 5.00D-04 4559 4560 XC Information 4561 -------------- 4562 Slater Exchange Functional 1.000 local 4563 VWN V Correlation Functional 1.000 local 4564 4565 Grid Information 4566 ---------------- 4567 Grid used for XC integration: medium 4568 Radial quadrature: Mura-Knowles 4569 Angular quadrature: Lebedev. 4570 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 4571 --- ---------- --------- --------- --------- 4572 Ne 0.50 49 3.0 434 4573 Grid pruning is: on 4574 Number of quadrature shells: 49 4575 Spatial weights used: Erf1 4576 4577 Convergence Information 4578 ----------------------- 4579 Convergence aids based upon iterative change in 4580 total energy or number of iterations. 4581 Levelshifting, if invoked, occurs when the 4582 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 4583 DIIS, if invoked, will attempt to extrapolate 4584 using up to (NFOCK): 10 stored Fock matrices. 4585 4586 Damping( 0%) Levelshifting(0.5) DIIS 4587 --------------- ------------------- --------------- 4588 dE on: start ASAP start 4589 dE off: 2 iters 30 iters 30 iters 4590 4591 4592 Screening Tolerance Information 4593 ------------------------------- 4594 Density screening/tol_rho: 1.00D-10 4595 AO Gaussian exp screening on grid/accAOfunc: 14 4596 CD Gaussian exp screening on grid/accCDfunc: 20 4597 XC Gaussian exp screening on grid/accXCfunc: 20 4598 Schwarz screening/accCoul: 1.00D-08 4599 4600 ================================== 4601 === Current Density Functional === 4602 ================================== 4603 4604 1.00000000 FT97 B Exchange (M Filatov, W Thiel, Mol.Phys. 91, 847 (1997) doi:10.1080/002689797170950) 4605 4606 Superposition of Atomic Density Guess 4607 ------------------------------------- 4608 4609 Sum of atomic energies: -128.50462544 4610 4611 Non-variational initial energy 4612 ------------------------------ 4613 4614 Total energy = -128.504625 4615 1-e energy = -182.542959 4616 2-e energy = 54.038334 4617 HOMO = -0.852610 4618 LUMO = 1.078259 4619 4620 Time after variat. SCF: 1.2 4621 Time prior to 1st pass: 1.2 4622 4623 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 4624 Record size in doubles = 12289 No. of grid_pts per rec = 3070 4625 Max. records in memory = 3 Max. recs in file = 253312716 4626 4627 4628 Memory utilization after 1st SCF pass: 4629 Heap Space remaining (MW): 13.07 13069003 4630 Stack Space remaining (MW): 13.11 13107024 4631 4632 convergence iter energy DeltaE RMS-Dens Diis-err time 4633 ---------------- ----- ----------------- --------- --------- --------- ------ 4634 d= 0,ls=0.0,diis 1 -128.5208531699 -1.29D+02 9.82D-03 6.95D-02 1.2 4635 d= 0,ls=0.0,diis 2 -128.5205710861 2.82D-04 6.35D-03 3.09D-02 1.3 4636 d= 0,ls=0.0,diis 3 -128.5223025359 -1.73D-03 2.02D-03 6.42D-03 1.3 4637 d= 0,ls=0.0,diis 4 -128.5227654118 -4.63D-04 7.60D-06 9.55D-08 1.3 4638 d= 0,ls=0.0,diis 5 -128.5227654185 -6.77D-09 5.10D-08 4.88D-12 1.3 4639 4640 4641 Total DFT energy = -128.522765418549 4642 One electron energy = -182.245634584843 4643 Coulomb energy = 65.757955307279 4644 Exchange-Corr. energy = -12.035086140986 4645 Nuclear repulsion energy = 0.000000000000 4646 4647 Numeric. integr. density = 9.999999361513 4648 4649 Total iterative time = 0.1s 4650 4651 4652 4653 DFT Final Molecular Orbital Analysis 4654 ------------------------------------ 4655 4656 Vector 1 Occ=2.000000D+00 E=-3.048447D+01 4657 MO Center= -2.0D-18, 1.2D-18, -7.1D-19, r^2= 9.5D-03 4658 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4659 ----- ------------ --------------- ----- ------------ --------------- 4660 1 0.999423 1 Ne s 4661 4662 Vector 2 Occ=2.000000D+00 E=-1.279874D+00 4663 MO Center= 6.6D-17, 7.1D-18, 3.0D-17, r^2= 2.7D-01 4664 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4665 ----- ------------ --------------- ----- ------------ --------------- 4666 2 0.567014 1 Ne s 3 0.526219 1 Ne s 4667 1 -0.259380 1 Ne s 4668 4669 Vector 3 Occ=2.000000D+00 E=-4.345697D-01 4670 MO Center= -2.1D-17, 5.9D-17, 3.6D-17, r^2= 3.6D-01 4671 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4672 ----- ------------ --------------- ----- ------------ --------------- 4673 4 0.658516 1 Ne px 5 -0.401538 1 Ne py 4674 7 0.275807 1 Ne px 6 -0.215037 1 Ne pz 4675 8 -0.168176 1 Ne py 4676 4677 Vector 4 Occ=2.000000D+00 E=-4.345697D-01 4678 MO Center= -3.2D-17, -4.5D-17, 4.6D-18, r^2= 3.6D-01 4679 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4680 ----- ------------ --------------- ----- ------------ --------------- 4681 5 0.537914 1 Ne py 4 0.453008 1 Ne px 4682 6 0.382817 1 Ne pz 8 0.225295 1 Ne py 4683 7 0.189734 1 Ne px 9 0.160336 1 Ne pz 4684 4685 Vector 5 Occ=2.000000D+00 E=-4.345697D-01 4686 MO Center= -8.4D-19, 2.2D-18, -1.5D-18, r^2= 3.6D-01 4687 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4688 ----- ------------ --------------- ----- ------------ --------------- 4689 6 0.669572 1 Ne pz 5 -0.436500 1 Ne py 4690 9 0.280437 1 Ne pz 8 -0.182820 1 Ne py 4691 4692 Vector 6 Occ=0.000000D+00 E= 8.226448D-01 4693 MO Center= -2.8D-16, -2.3D-17, -1.3D-16, r^2= 1.1D+00 4694 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4695 ----- ------------ --------------- ----- ------------ --------------- 4696 7 0.983788 1 Ne px 4 -0.724261 1 Ne px 4697 9 0.408910 1 Ne pz 6 -0.301038 1 Ne pz 4698 4699 Vector 7 Occ=0.000000D+00 E= 8.226448D-01 4700 MO Center= 1.5D-16, -9.1D-16, -6.3D-17, r^2= 1.1D+00 4701 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4702 ----- ------------ --------------- ----- ------------ --------------- 4703 8 1.054454 1 Ne py 5 -0.776285 1 Ne py 4704 7 -0.185494 1 Ne px 4705 4706 Vector 8 Occ=0.000000D+00 E= 8.226448D-01 4707 MO Center= 2.1D-16, 1.1D-16, -5.5D-16, r^2= 1.1D+00 4708 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4709 ----- ------------ --------------- ----- ------------ --------------- 4710 9 0.989481 1 Ne pz 6 -0.728453 1 Ne pz 4711 7 -0.389846 1 Ne px 4 0.287004 1 Ne px 4712 8 -0.152230 1 Ne py 4713 4714 Vector 9 Occ=0.000000D+00 E= 1.093114D+00 4715 MO Center= -8.4D-17, 7.8D-16, 6.3D-16, r^2= 9.2D-01 4716 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4717 ----- ------------ --------------- ----- ------------ --------------- 4718 3 2.614224 1 Ne s 2 -1.480006 1 Ne s 4719 10 -0.542435 1 Ne dxx 13 -0.542435 1 Ne dyy 4720 15 -0.542435 1 Ne dzz 4721 4722 Vector 10 Occ=0.000000D+00 E= 2.643348D+00 4723 MO Center= -1.0D-16, -3.3D-17, -1.6D-17, r^2= 4.1D-01 4724 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4725 ----- ------------ --------------- ----- ------------ --------------- 4726 12 0.884907 1 Ne dxz 10 0.646828 1 Ne dxx 4727 14 0.615817 1 Ne dyz 13 -0.592548 1 Ne dyy 4728 11 -0.541126 1 Ne dxy 4729 4730 Vector 11 Occ=0.000000D+00 E= 2.643348D+00 4731 MO Center= -1.3D-16, 1.9D-16, -9.7D-17, r^2= 4.1D-01 4732 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4733 ----- ------------ --------------- ----- ------------ --------------- 4734 12 1.181353 1 Ne dxz 11 -0.701392 1 Ne dxy 4735 14 -0.519582 1 Ne dyz 13 0.498203 1 Ne dyy 4736 10 -0.405523 1 Ne dxx 4737 4738 Vector 12 Occ=0.000000D+00 E= 2.643348D+00 4739 MO Center= 1.4D-17, 1.2D-16, 3.0D-19, r^2= 4.1D-01 4740 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4741 ----- ------------ --------------- ----- ------------ --------------- 4742 14 1.373058 1 Ne dyz 10 -0.551952 1 Ne dxx 4743 15 0.377070 1 Ne dzz 12 0.296135 1 Ne dxz 4744 11 0.268667 1 Ne dxy 13 0.174881 1 Ne dyy 4745 4746 Vector 13 Occ=0.000000D+00 E= 2.643348D+00 4747 MO Center= -1.9D-16, -2.2D-16, -8.2D-17, r^2= 4.1D-01 4748 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4749 ----- ------------ --------------- ----- ------------ --------------- 4750 11 0.863290 1 Ne dxy 15 -0.813895 1 Ne dzz 4751 13 0.483885 1 Ne dyy 12 0.354455 1 Ne dxz 4752 14 0.343714 1 Ne dyz 10 0.330009 1 Ne dxx 4753 4754 Vector 14 Occ=0.000000D+00 E= 2.643348D+00 4755 MO Center= -6.2D-17, 2.9D-17, 4.4D-17, r^2= 4.1D-01 4756 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4757 ----- ------------ --------------- ----- ------------ --------------- 4758 11 1.182277 1 Ne dxy 12 0.779749 1 Ne dxz 4759 14 -0.589386 1 Ne dyz 15 0.428786 1 Ne dzz 4760 13 -0.368718 1 Ne dyy 4761 4762 Vector 15 Occ=0.000000D+00 E= 4.784789D+00 4763 MO Center= 1.1D-17, 2.9D-17, 1.1D-17, r^2= 5.6D-01 4764 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4765 ----- ------------ --------------- ----- ------------ --------------- 4766 3 2.657925 1 Ne s 10 -1.417868 1 Ne dxx 4767 13 -1.417868 1 Ne dyy 15 -1.417868 1 Ne dzz 4768 1 -0.439238 1 Ne s 2 0.388415 1 Ne s 4769 4770 4771 Task times cpu: 0.1s wall: 0.1s 4772 4773 4774 NWChem Input Module 4775 ------------------- 4776 4777 4778 4779 NWChem DFT Module 4780 ----------------- 4781 4782 4783 4784 4785 Summary of "ao basis" -> "ao basis" (cartesian) 4786 ------------------------------------------------------------------------------ 4787 Tag Description Shells Functions and Types 4788 ---------------- ------------------------------ ------ --------------------- 4789 Ne user specified 6 15 3s2p1d 4790 4791 4792 Caching 1-el integrals 4793 4794 General Information 4795 ------------------- 4796 SCF calculation type: DFT 4797 Wavefunction type: closed shell. 4798 No. of atoms : 1 4799 No. of electrons : 10 4800 Alpha electrons : 5 4801 Beta electrons : 5 4802 Charge : 0 4803 Spin multiplicity: 1 4804 Use of symmetry is: off; symmetry adaption is: off 4805 Maximum number of iterations: 30 4806 AO basis - number of functions: 15 4807 number of shells: 6 4808 Convergence on energy requested: 1.00D-06 4809 Convergence on density requested: 1.00D-05 4810 Convergence on gradient requested: 5.00D-04 4811 4812 XC Information 4813 -------------- 4814 Slater Exchange Functional 1.000 local 4815 VWN V Correlation Functional 1.000 local 4816 4817 Grid Information 4818 ---------------- 4819 Grid used for XC integration: medium 4820 Radial quadrature: Mura-Knowles 4821 Angular quadrature: Lebedev. 4822 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 4823 --- ---------- --------- --------- --------- 4824 Ne 0.50 49 3.0 434 4825 Grid pruning is: on 4826 Number of quadrature shells: 49 4827 Spatial weights used: Erf1 4828 4829 Convergence Information 4830 ----------------------- 4831 Convergence aids based upon iterative change in 4832 total energy or number of iterations. 4833 Levelshifting, if invoked, occurs when the 4834 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 4835 DIIS, if invoked, will attempt to extrapolate 4836 using up to (NFOCK): 10 stored Fock matrices. 4837 4838 Damping( 0%) Levelshifting(0.5) DIIS 4839 --------------- ------------------- --------------- 4840 dE on: start ASAP start 4841 dE off: 2 iters 30 iters 30 iters 4842 4843 4844 Screening Tolerance Information 4845 ------------------------------- 4846 Density screening/tol_rho: 1.00D-10 4847 AO Gaussian exp screening on grid/accAOfunc: 14 4848 CD Gaussian exp screening on grid/accCDfunc: 20 4849 XC Gaussian exp screening on grid/accXCfunc: 20 4850 Schwarz screening/accCoul: 1.00D-08 4851 4852 ================================== 4853 === Current Density Functional === 4854 ================================== 4855 4856 1.00000000 GILL Exchange (PMW Gill, Mol.Phys. 89, 433 (1996) doi:10.1080/002689796173813) 4857 4858 Superposition of Atomic Density Guess 4859 ------------------------------------- 4860 4861 Sum of atomic energies: -128.50462544 4862 4863 Non-variational initial energy 4864 ------------------------------ 4865 4866 Total energy = -128.504625 4867 1-e energy = -182.542959 4868 2-e energy = 54.038334 4869 HOMO = -0.852610 4870 LUMO = 1.078259 4871 4872 Time after variat. SCF: 1.3 4873 Time prior to 1st pass: 1.3 4874 4875 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 4876 Record size in doubles = 12289 No. of grid_pts per rec = 3070 4877 Max. records in memory = 3 Max. recs in file = 253312716 4878 4879 4880 Memory utilization after 1st SCF pass: 4881 Heap Space remaining (MW): 13.07 13069003 4882 Stack Space remaining (MW): 13.11 13107024 4883 4884 convergence iter energy DeltaE RMS-Dens Diis-err time 4885 ---------------- ----- ----------------- --------- --------- --------- ------ 4886 d= 0,ls=0.0,diis 1 -128.5597865554 -1.29D+02 9.36D-03 9.03D-02 1.3 4887 d= 0,ls=0.0,diis 2 -128.5601954329 -4.09D-04 5.98D-03 1.98D-02 1.4 4888 d= 0,ls=0.0,diis 3 -128.5608888897 -6.93D-04 2.50D-03 9.90D-03 1.4 4889 d= 0,ls=0.0,diis 4 -128.5616007890 -7.12D-04 5.75D-06 6.90D-08 1.4 4890 d= 0,ls=0.0,diis 5 -128.5616007935 -4.49D-09 2.83D-07 1.15D-10 1.4 4891 4892 4893 Total DFT energy = -128.561600793491 4894 One electron energy = -182.303464383655 4895 Coulomb energy = 65.822610664627 4896 Exchange-Corr. energy = -12.080747074462 4897 Nuclear repulsion energy = 0.000000000000 4898 4899 Numeric. integr. density = 9.999999370678 4900 4901 Total iterative time = 0.1s 4902 4903 4904 4905 DFT Final Molecular Orbital Analysis 4906 ------------------------------------ 4907 4908 Vector 1 Occ=2.000000D+00 E=-3.049040D+01 4909 MO Center= 6.9D-19, 1.2D-18, 2.0D-19, r^2= 9.5D-03 4910 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4911 ----- ------------ --------------- ----- ------------ --------------- 4912 1 0.999101 1 Ne s 4913 4914 Vector 2 Occ=2.000000D+00 E=-1.281859D+00 4915 MO Center= 1.4D-17, -4.2D-18, 2.0D-18, r^2= 2.8D-01 4916 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4917 ----- ------------ --------------- ----- ------------ --------------- 4918 2 0.563882 1 Ne s 3 0.532111 1 Ne s 4919 1 -0.259775 1 Ne s 4920 4921 Vector 3 Occ=2.000000D+00 E=-4.449775D-01 4922 MO Center= -4.9D-18, 2.2D-18, -1.2D-18, r^2= 3.6D-01 4923 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4924 ----- ------------ --------------- ----- ------------ --------------- 4925 4 0.653226 1 Ne px 5 0.419922 1 Ne py 4926 7 0.271004 1 Ne px 6 -0.202342 1 Ne pz 4927 8 0.174213 1 Ne py 4928 4929 Vector 4 Occ=2.000000D+00 E=-4.449775D-01 4930 MO Center= 2.1D-17, -8.9D-18, 5.6D-17, r^2= 3.6D-01 4931 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4932 ----- ------------ --------------- ----- ------------ --------------- 4933 5 0.681585 1 Ne py 4 -0.419087 1 Ne px 4934 8 0.282769 1 Ne py 7 -0.173866 1 Ne px 4935 4936 Vector 5 Occ=2.000000D+00 E=-4.449775D-01 4937 MO Center= -1.2D-17, -2.6D-18, -7.6D-17, r^2= 3.6D-01 4938 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4939 ----- ------------ --------------- ----- ------------ --------------- 4940 6 0.774112 1 Ne pz 9 0.321156 1 Ne pz 4941 4 0.204067 1 Ne px 4942 4943 Vector 6 Occ=0.000000D+00 E= 8.117231D-01 4944 MO Center= -3.2D-16, 2.1D-16, 2.1D-16, r^2= 1.1D+00 4945 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4946 ----- ------------ --------------- ----- ------------ --------------- 4947 7 0.746756 1 Ne px 8 -0.590030 1 Ne py 4948 4 -0.548114 1 Ne px 9 -0.500071 1 Ne pz 4949 5 0.433078 1 Ne py 6 0.367048 1 Ne pz 4950 4951 Vector 7 Occ=0.000000D+00 E= 8.117231D-01 4952 MO Center= 5.2D-16, 7.4D-17, 7.4D-16, r^2= 1.1D+00 4953 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4954 ----- ------------ --------------- ----- ------------ --------------- 4955 9 0.873853 1 Ne pz 6 -0.641403 1 Ne pz 4956 7 0.624321 1 Ne px 4 -0.458248 1 Ne px 4957 4958 Vector 8 Occ=0.000000D+00 E= 8.117231D-01 4959 MO Center= 1.0D-16, 2.4D-16, -1.4D-17, r^2= 1.1D+00 4960 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4961 ----- ------------ --------------- ----- ------------ --------------- 4962 8 0.897364 1 Ne py 5 -0.658659 1 Ne py 4963 7 0.456540 1 Ne px 9 -0.377042 1 Ne pz 4964 4 -0.335097 1 Ne px 6 0.276746 1 Ne pz 4965 4966 Vector 9 Occ=0.000000D+00 E= 1.080908D+00 4967 MO Center= -2.5D-16, -4.3D-16, -9.3D-16, r^2= 9.2D-01 4968 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4969 ----- ------------ --------------- ----- ------------ --------------- 4970 3 2.613098 1 Ne s 2 -1.481216 1 Ne s 4971 10 -0.542440 1 Ne dxx 13 -0.542440 1 Ne dyy 4972 15 -0.542440 1 Ne dzz 4973 4974 Vector 10 Occ=0.000000D+00 E= 2.637920D+00 4975 MO Center= 9.3D-18, -4.2D-17, 3.9D-17, r^2= 4.1D-01 4976 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4977 ----- ------------ --------------- ----- ------------ --------------- 4978 14 1.494252 1 Ne dyz 11 0.806370 1 Ne dxy 4979 12 -0.268347 1 Ne dxz 4980 4981 Vector 11 Occ=0.000000D+00 E= 2.637920D+00 4982 MO Center= -5.0D-17, 3.5D-17, -2.7D-17, r^2= 4.1D-01 4983 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4984 ----- ------------ --------------- ----- ------------ --------------- 4985 12 1.405244 1 Ne dxz 11 -0.750619 1 Ne dxy 4986 14 0.630747 1 Ne dyz 4987 4988 Vector 12 Occ=0.000000D+00 E= 2.637920D+00 4989 MO Center= 7.7D-18, 8.4D-17, 9.3D-18, r^2= 4.1D-01 4990 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4991 ----- ------------ --------------- ----- ------------ --------------- 4992 13 -0.830050 1 Ne dyy 10 0.799608 1 Ne dxx 4993 11 0.510039 1 Ne dxy 12 0.262081 1 Ne dxz 4994 4995 Vector 13 Occ=0.000000D+00 E= 2.637920D+00 4996 MO Center= 5.8D-18, 2.4D-17, 4.2D-17, r^2= 4.1D-01 4997 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4998 ----- ------------ --------------- ----- ------------ --------------- 4999 11 1.235388 1 Ne dxy 12 0.920167 1 Ne dxz 5000 14 -0.546492 1 Ne dyz 10 -0.291455 1 Ne dxx 5001 13 0.281390 1 Ne dyy 5002 5003 Vector 14 Occ=0.000000D+00 E= 2.637920D+00 5004 MO Center= -2.8D-17, -1.2D-17, -1.3D-16, r^2= 4.1D-01 5005 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5006 ----- ------------ --------------- ----- ------------ --------------- 5007 15 0.983608 1 Ne dzz 10 -0.511412 1 Ne dxx 5008 13 -0.472196 1 Ne dyy 14 -0.241052 1 Ne dyz 5009 12 -0.194642 1 Ne dxz 5010 5011 Vector 15 Occ=0.000000D+00 E= 4.775723D+00 5012 MO Center= -1.7D-17, 9.3D-18, -1.1D-17, r^2= 5.6D-01 5013 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5014 ----- ------------ --------------- ----- ------------ --------------- 5015 3 2.657863 1 Ne s 10 -1.417869 1 Ne dxx 5016 13 -1.417869 1 Ne dyy 15 -1.417869 1 Ne dzz 5017 1 -0.439724 1 Ne s 2 0.388354 1 Ne s 5018 5019 5020 Task times cpu: 0.1s wall: 0.1s 5021 5022 5023 NWChem Input Module 5024 ------------------- 5025 5026 5027 5028 NWChem DFT Module 5029 ----------------- 5030 5031 5032 5033 5034 Summary of "ao basis" -> "ao basis" (cartesian) 5035 ------------------------------------------------------------------------------ 5036 Tag Description Shells Functions and Types 5037 ---------------- ------------------------------ ------ --------------------- 5038 Ne user specified 6 15 3s2p1d 5039 5040 5041 Caching 1-el integrals 5042 5043 General Information 5044 ------------------- 5045 SCF calculation type: DFT 5046 Wavefunction type: closed shell. 5047 No. of atoms : 1 5048 No. of electrons : 10 5049 Alpha electrons : 5 5050 Beta electrons : 5 5051 Charge : 0 5052 Spin multiplicity: 1 5053 Use of symmetry is: off; symmetry adaption is: off 5054 Maximum number of iterations: 30 5055 AO basis - number of functions: 15 5056 number of shells: 6 5057 Convergence on energy requested: 1.00D-06 5058 Convergence on density requested: 1.00D-05 5059 Convergence on gradient requested: 5.00D-04 5060 5061 XC Information 5062 -------------- 5063 Slater Exchange Functional 1.000 local 5064 VWN V Correlation Functional 1.000 local 5065 5066 Grid Information 5067 ---------------- 5068 Grid used for XC integration: medium 5069 Radial quadrature: Mura-Knowles 5070 Angular quadrature: Lebedev. 5071 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 5072 --- ---------- --------- --------- --------- 5073 Ne 0.50 49 3.0 434 5074 Grid pruning is: on 5075 Number of quadrature shells: 49 5076 Spatial weights used: Erf1 5077 5078 Convergence Information 5079 ----------------------- 5080 Convergence aids based upon iterative change in 5081 total energy or number of iterations. 5082 Levelshifting, if invoked, occurs when the 5083 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 5084 DIIS, if invoked, will attempt to extrapolate 5085 using up to (NFOCK): 10 stored Fock matrices. 5086 5087 Damping( 0%) Levelshifting(0.5) DIIS 5088 --------------- ------------------- --------------- 5089 dE on: start ASAP start 5090 dE off: 2 iters 30 iters 30 iters 5091 5092 5093 Screening Tolerance Information 5094 ------------------------------- 5095 Density screening/tol_rho: 1.00D-10 5096 AO Gaussian exp screening on grid/accAOfunc: 14 5097 CD Gaussian exp screening on grid/accCDfunc: 20 5098 XC Gaussian exp screening on grid/accXCfunc: 20 5099 Schwarz screening/accCoul: 1.00D-08 5100 5101 ================================== 5102 === Current Density Functional === 5103 ================================== 5104 5105 1.00000000 PBE Exchange (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) 5106 5107 Superposition of Atomic Density Guess 5108 ------------------------------------- 5109 5110 Sum of atomic energies: -128.50462544 5111 5112 Non-variational initial energy 5113 ------------------------------ 5114 5115 Total energy = -128.504625 5116 1-e energy = -182.542959 5117 2-e energy = 54.038334 5118 HOMO = -0.852610 5119 LUMO = 1.078259 5120 5121 Time after variat. SCF: 1.4 5122 Time prior to 1st pass: 1.4 5123 5124 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 5125 Record size in doubles = 12289 No. of grid_pts per rec = 3070 5126 Max. records in memory = 3 Max. recs in file = 253312716 5127 5128 5129 Memory utilization after 1st SCF pass: 5130 Heap Space remaining (MW): 13.07 13069003 5131 Stack Space remaining (MW): 13.11 13107024 5132 5133 convergence iter energy DeltaE RMS-Dens Diis-err time 5134 ---------------- ----- ----------------- --------- --------- --------- ------ 5135 d= 0,ls=0.0,diis 1 -128.4837734421 -1.28D+02 1.10D-02 9.68D-02 1.4 5136 d= 0,ls=0.0,diis 2 -128.4835397910 2.34D-04 7.35D-03 3.68D-02 1.5 5137 d= 0,ls=0.0,diis 3 -128.4853515464 -1.81D-03 2.63D-03 1.10D-02 1.5 5138 d= 0,ls=0.0,diis 4 -128.4861433706 -7.92D-04 9.37D-06 1.63D-07 1.5 5139 d= 0,ls=0.0,diis 5 -128.4861433819 -1.13D-08 3.51D-07 2.03D-10 1.5 5140 5141 5142 Total DFT energy = -128.486143381908 5143 One electron energy = -182.230348249021 5144 Coulomb energy = 65.739641900849 5145 Exchange-Corr. energy = -11.995437033737 5146 Nuclear repulsion energy = 0.000000000000 5147 5148 Numeric. integr. density = 9.999999360786 5149 5150 Total iterative time = 0.1s 5151 5152 5153 5154 DFT Final Molecular Orbital Analysis 5155 ------------------------------------ 5156 5157 Vector 1 Occ=2.000000D+00 E=-3.048173D+01 5158 MO Center= -1.2D-18, 1.4D-18, 2.6D-18, r^2= 9.5D-03 5159 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5160 ----- ------------ --------------- ----- ------------ --------------- 5161 1 0.999119 1 Ne s 5162 5163 Vector 2 Occ=2.000000D+00 E=-1.279770D+00 5164 MO Center= 2.7D-17, -5.7D-17, -2.0D-17, r^2= 2.8D-01 5165 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5166 ----- ------------ --------------- ----- ------------ --------------- 5167 2 0.565060 1 Ne s 3 0.532277 1 Ne s 5168 1 -0.260062 1 Ne s 5169 5170 Vector 3 Occ=2.000000D+00 E=-4.422997D-01 5171 MO Center= 3.2D-17, -1.0D-17, -3.7D-17, r^2= 3.6D-01 5172 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5173 ----- ------------ --------------- ----- ------------ --------------- 5174 6 0.674874 1 Ne pz 4 -0.368570 1 Ne px 5175 9 0.282859 1 Ne pz 5 0.222718 1 Ne py 5176 7 -0.154478 1 Ne px 5177 5178 Vector 4 Occ=2.000000D+00 E=-4.422997D-01 5179 MO Center= 1.7D-17, 2.1D-17, 6.2D-17, r^2= 3.6D-01 5180 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5181 ----- ------------ --------------- ----- ------------ --------------- 5182 5 0.744143 1 Ne py 8 0.311891 1 Ne py 5183 4 0.280365 1 Ne px 5184 5185 Vector 5 Occ=2.000000D+00 E=-4.422997D-01 5186 MO Center= -6.7D-18, -7.5D-17, 2.3D-17, r^2= 3.6D-01 5187 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5188 ----- ------------ --------------- ----- ------------ --------------- 5189 4 0.653034 1 Ne px 6 0.420592 1 Ne pz 5190 7 0.273705 1 Ne px 5 -0.193780 1 Ne py 5191 9 0.176282 1 Ne pz 5192 5193 Vector 6 Occ=0.000000D+00 E= 8.026854D-01 5194 MO Center= -7.5D-16, 5.6D-16, 6.8D-16, r^2= 1.1D+00 5195 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5196 ----- ------------ --------------- ----- ------------ --------------- 5197 7 0.667857 1 Ne px 9 -0.629784 1 Ne pz 5198 8 -0.558071 1 Ne py 4 -0.491785 1 Ne px 5199 6 0.463749 1 Ne pz 5 0.410943 1 Ne py 5200 5201 Vector 7 Occ=0.000000D+00 E= 8.026854D-01 5202 MO Center= 8.3D-16, 5.1D-16, 4.0D-16, r^2= 1.1D+00 5203 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5204 ----- ------------ --------------- ----- ------------ --------------- 5205 7 0.835381 1 Ne px 4 -0.615143 1 Ne px 5206 8 0.536274 1 Ne py 9 0.410674 1 Ne pz 5207 5 -0.394892 1 Ne py 6 -0.302405 1 Ne pz 5208 5209 Vector 8 Occ=0.000000D+00 E= 8.026854D-01 5210 MO Center= 6.6D-17, -4.0D-16, 3.9D-16, r^2= 1.1D+00 5211 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5212 ----- ------------ --------------- ----- ------------ --------------- 5213 9 -0.767348 1 Ne pz 8 0.745031 1 Ne py 5214 6 0.565046 1 Ne pz 5 -0.548612 1 Ne py 5215 5216 Vector 9 Occ=0.000000D+00 E= 1.078193D+00 5217 MO Center= -1.4D-16, -7.2D-16, -1.3D-15, r^2= 9.2D-01 5218 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5219 ----- ------------ --------------- ----- ------------ --------------- 5220 3 2.618899 1 Ne s 2 -1.480063 1 Ne s 5221 10 -0.545361 1 Ne dxx 13 -0.545361 1 Ne dyy 5222 15 -0.545361 1 Ne dzz 5223 5224 Vector 10 Occ=0.000000D+00 E= 2.644805D+00 5225 MO Center= 1.3D-16, -1.8D-16, 1.6D-17, r^2= 4.1D-01 5226 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5227 ----- ------------ --------------- ----- ------------ --------------- 5228 14 1.277806 1 Ne dyz 12 -1.035429 1 Ne dxz 5229 11 0.542763 1 Ne dxy 5230 5231 Vector 11 Occ=0.000000D+00 E= 2.644805D+00 5232 MO Center= 2.2D-16, 7.3D-17, -4.6D-17, r^2= 4.1D-01 5233 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5234 ----- ------------ --------------- ----- ------------ --------------- 5235 12 1.219300 1 Ne dxz 14 0.767641 1 Ne dyz 5236 11 0.516987 1 Ne dxy 10 -0.433185 1 Ne dxx 5237 13 0.369737 1 Ne dyy 5238 5239 Vector 12 Occ=0.000000D+00 E= 2.644805D+00 5240 MO Center= 1.2D-18, 8.5D-17, -5.0D-17, r^2= 4.1D-01 5241 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5242 ----- ------------ --------------- ----- ------------ --------------- 5243 11 1.214286 1 Ne dxy 14 -0.876184 1 Ne dyz 5244 12 -0.447457 1 Ne dxz 13 0.390339 1 Ne dyy 5245 10 -0.353678 1 Ne dxx 5246 5247 Vector 13 Occ=0.000000D+00 E= 2.644805D+00 5248 MO Center= -1.0D-16, 5.1D-17, -1.1D-17, r^2= 4.1D-01 5249 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5250 ----- ------------ --------------- ----- ------------ --------------- 5251 11 0.981602 1 Ne dxy 10 0.673682 1 Ne dxx 5252 13 -0.668253 1 Ne dyy 12 0.484671 1 Ne dxz 5253 5254 Vector 14 Occ=0.000000D+00 E= 2.644805D+00 5255 MO Center= -2.6D-17, -1.8D-18, 4.9D-17, r^2= 4.1D-01 5256 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5257 ----- ------------ --------------- ----- ------------ --------------- 5258 15 0.997212 1 Ne dzz 13 -0.514114 1 Ne dyy 5259 10 -0.483098 1 Ne dxx 5260 5261 Vector 15 Occ=0.000000D+00 E= 4.778551D+00 5262 MO Center= -1.8D-17, -2.1D-17, -1.1D-17, r^2= 5.6D-01 5263 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5264 ----- ------------ --------------- ----- ------------ --------------- 5265 3 2.652114 1 Ne s 10 -1.416747 1 Ne dxx 5266 13 -1.416747 1 Ne dyy 15 -1.416747 1 Ne dzz 5267 1 -0.439533 1 Ne s 2 0.391027 1 Ne s 5268 5269 5270 Task times cpu: 0.1s wall: 0.1s 5271 5272 5273 NWChem Input Module 5274 ------------------- 5275 5276 5277 5278 NWChem DFT Module 5279 ----------------- 5280 5281 5282 5283 5284 Summary of "ao basis" -> "ao basis" (cartesian) 5285 ------------------------------------------------------------------------------ 5286 Tag Description Shells Functions and Types 5287 ---------------- ------------------------------ ------ --------------------- 5288 Ne user specified 6 15 3s2p1d 5289 5290 5291 Caching 1-el integrals 5292 5293 General Information 5294 ------------------- 5295 SCF calculation type: DFT 5296 Wavefunction type: closed shell. 5297 No. of atoms : 1 5298 No. of electrons : 10 5299 Alpha electrons : 5 5300 Beta electrons : 5 5301 Charge : 0 5302 Spin multiplicity: 1 5303 Use of symmetry is: off; symmetry adaption is: off 5304 Maximum number of iterations: 30 5305 AO basis - number of functions: 15 5306 number of shells: 6 5307 Convergence on energy requested: 1.00D-06 5308 Convergence on density requested: 1.00D-05 5309 Convergence on gradient requested: 5.00D-04 5310 5311 XC Information 5312 -------------- 5313 Slater Exchange Functional 1.000 local 5314 VWN V Correlation Functional 1.000 local 5315 5316 Grid Information 5317 ---------------- 5318 Grid used for XC integration: medium 5319 Radial quadrature: Mura-Knowles 5320 Angular quadrature: Lebedev. 5321 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 5322 --- ---------- --------- --------- --------- 5323 Ne 0.50 49 3.0 434 5324 Grid pruning is: on 5325 Number of quadrature shells: 49 5326 Spatial weights used: Erf1 5327 5328 Convergence Information 5329 ----------------------- 5330 Convergence aids based upon iterative change in 5331 total energy or number of iterations. 5332 Levelshifting, if invoked, occurs when the 5333 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 5334 DIIS, if invoked, will attempt to extrapolate 5335 using up to (NFOCK): 10 stored Fock matrices. 5336 5337 Damping( 0%) Levelshifting(0.5) DIIS 5338 --------------- ------------------- --------------- 5339 dE on: start ASAP start 5340 dE off: 2 iters 30 iters 30 iters 5341 5342 5343 Screening Tolerance Information 5344 ------------------------------- 5345 Density screening/tol_rho: 1.00D-10 5346 AO Gaussian exp screening on grid/accAOfunc: 14 5347 CD Gaussian exp screening on grid/accCDfunc: 20 5348 XC Gaussian exp screening on grid/accXCfunc: 20 5349 Schwarz screening/accCoul: 1.00D-08 5350 5351 ================================== 5352 === Current Density Functional === 5353 ================================== 5354 5355 1.00000000 SOGGA Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 128, 184109 (2008) doi:10.1063/1.2912068) 5356 5357 Superposition of Atomic Density Guess 5358 ------------------------------------- 5359 5360 Sum of atomic energies: -128.50462544 5361 5362 Non-variational initial energy 5363 ------------------------------ 5364 5365 Total energy = -128.504625 5366 1-e energy = -182.542959 5367 2-e energy = 54.038334 5368 HOMO = -0.852610 5369 LUMO = 1.078259 5370 5371 Time after variat. SCF: 1.5 5372 Time prior to 1st pass: 1.5 5373 5374 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 5375 Record size in doubles = 12289 No. of grid_pts per rec = 3070 5376 Max. records in memory = 3 Max. recs in file = 253312716 5377 5378 5379 Memory utilization after 1st SCF pass: 5380 Heap Space remaining (MW): 13.07 13069003 5381 Stack Space remaining (MW): 13.11 13107024 5382 5383 convergence iter energy DeltaE RMS-Dens Diis-err time 5384 ---------------- ----- ----------------- --------- --------- --------- ------ 5385 d= 0,ls=0.0,diis 1 -128.0750335773 -1.28D+02 1.19D-02 1.57D-01 1.5 5386 d= 0,ls=0.0,diis 2 -128.0746306639 4.03D-04 8.86D-03 5.10D-02 1.6 5387 d= 0,ls=0.0,diis 3 -128.0769562590 -2.33D-03 3.33D-03 1.76D-02 1.6 5388 d= 0,ls=0.0,diis 4 -128.0782237620 -1.27D-03 1.47D-05 3.79D-07 1.6 5389 d= 0,ls=0.0,diis 5 -128.0782237884 -2.64D-08 1.50D-07 3.14D-11 1.6 5390 5391 5392 Total DFT energy = -128.078223788398 5393 One electron energy = -182.169779660525 5394 Coulomb energy = 65.668380877540 5395 Exchange-Corr. energy = -11.576825005413 5396 Nuclear repulsion energy = 0.000000000000 5397 5398 Numeric. integr. density = 9.999999356907 5399 5400 Total iterative time = 0.1s 5401 5402 5403 5404 DFT Final Molecular Orbital Analysis 5405 ------------------------------------ 5406 5407 Vector 1 Occ=2.000000D+00 E=-3.037661D+01 5408 MO Center= 2.4D-18, 8.5D-18, -1.1D-18, r^2= 9.5D-03 5409 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5410 ----- ------------ --------------- ----- ------------ --------------- 5411 1 0.998569 1 Ne s 5412 5413 Vector 2 Occ=2.000000D+00 E=-1.269118D+00 5414 MO Center= 1.0D-16, -9.1D-17, 1.7D-17, r^2= 2.8D-01 5415 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5416 ----- ------------ --------------- ----- ------------ --------------- 5417 2 0.562113 1 Ne s 3 0.531894 1 Ne s 5418 1 -0.260030 1 Ne s 5419 5420 Vector 3 Occ=2.000000D+00 E=-4.358560D-01 5421 MO Center= -1.9D-18, 1.0D-17, -8.4D-18, r^2= 3.6D-01 5422 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5423 ----- ------------ --------------- ----- ------------ --------------- 5424 5 0.706099 1 Ne py 4 0.311864 1 Ne px 5425 8 0.297126 1 Ne py 6 0.209436 1 Ne pz 5426 5427 Vector 4 Occ=2.000000D+00 E=-4.358560D-01 5428 MO Center= -7.6D-17, 1.6D-17, 6.7D-17, r^2= 3.6D-01 5429 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5430 ----- ------------ --------------- ----- ------------ --------------- 5431 4 0.594093 1 Ne px 6 -0.524745 1 Ne pz 5432 7 0.249993 1 Ne px 9 -0.220812 1 Ne pz 5433 5434 Vector 5 Occ=2.000000D+00 E=-4.358560D-01 5435 MO Center= 7.6D-18, -2.7D-17, 1.0D-17, r^2= 3.6D-01 5436 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5437 ----- ------------ --------------- ----- ------------ --------------- 5438 6 0.566108 1 Ne pz 4 0.435308 1 Ne px 5439 5 -0.360176 1 Ne py 9 0.238217 1 Ne pz 5440 7 0.183177 1 Ne px 8 -0.151562 1 Ne py 5441 5442 Vector 6 Occ=0.000000D+00 E= 8.124245D-01 5443 MO Center= -6.2D-18, 2.2D-17, 2.4D-18, r^2= 1.1D+00 5444 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5445 ----- ------------ --------------- ----- ------------ --------------- 5446 7 0.968907 1 Ne px 4 -0.714364 1 Ne px 5447 8 -0.434375 1 Ne py 5 0.320260 1 Ne py 5448 9 0.161112 1 Ne pz 5449 5450 Vector 7 Occ=0.000000D+00 E= 8.124245D-01 5451 MO Center= 1.5D-16, 1.6D-16, -4.3D-16, r^2= 1.1D+00 5452 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5453 ----- ------------ --------------- ----- ------------ --------------- 5454 9 0.975714 1 Ne pz 6 -0.719383 1 Ne pz 5455 8 -0.326020 1 Ne py 7 -0.308403 1 Ne px 5456 5 0.240371 1 Ne py 4 0.227382 1 Ne px 5457 5458 Vector 8 Occ=0.000000D+00 E= 8.124245D-01 5459 MO Center= 2.5D-16, 6.1D-16, 3.2D-16, r^2= 1.1D+00 5460 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5461 ----- ------------ --------------- ----- ------------ --------------- 5462 8 0.926525 1 Ne py 5 -0.683117 1 Ne py 5463 9 0.418861 1 Ne pz 7 0.345725 1 Ne px 5464 6 -0.308822 1 Ne pz 4 -0.254899 1 Ne px 5465 5466 Vector 9 Occ=0.000000D+00 E= 1.086724D+00 5467 MO Center= -3.9D-16, -6.5D-16, 1.4D-16, r^2= 9.2D-01 5468 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5469 ----- ------------ --------------- ----- ------------ --------------- 5470 3 2.617535 1 Ne s 2 -1.481012 1 Ne s 5471 10 -0.545072 1 Ne dxx 13 -0.545072 1 Ne dyy 5472 15 -0.545072 1 Ne dzz 5473 5474 Vector 10 Occ=0.000000D+00 E= 2.646694D+00 5475 MO Center= -2.6D-16, -5.0D-17, 4.7D-17, r^2= 4.1D-01 5476 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5477 ----- ------------ --------------- ----- ------------ --------------- 5478 12 1.202609 1 Ne dxz 11 -1.073076 1 Ne dxy 5479 14 -0.614968 1 Ne dyz 5480 5481 Vector 11 Occ=0.000000D+00 E= 2.646694D+00 5482 MO Center= 3.8D-17, 2.0D-17, -8.2D-17, r^2= 4.1D-01 5483 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5484 ----- ------------ --------------- ----- ------------ --------------- 5485 14 1.572267 1 Ne dyz 12 0.530241 1 Ne dxz 5486 11 -0.244278 1 Ne dxy 10 -0.240081 1 Ne dxx 5487 13 0.179689 1 Ne dyy 5488 5489 Vector 12 Occ=0.000000D+00 E= 2.646694D+00 5490 MO Center= 8.8D-17, 2.0D-17, -7.1D-18, r^2= 4.1D-01 5491 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5492 ----- ------------ --------------- ----- ------------ --------------- 5493 10 0.855693 1 Ne dxx 13 -0.785617 1 Ne dyy 5494 11 -0.390924 1 Ne dxy 14 0.368962 1 Ne dyz 5495 5496 Vector 13 Occ=0.000000D+00 E= 2.646694D+00 5497 MO Center= 3.0D-17, -3.9D-17, -2.9D-17, r^2= 4.1D-01 5498 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5499 ----- ------------ --------------- ----- ------------ --------------- 5500 11 1.278148 1 Ne dxy 12 1.122003 1 Ne dxz 5501 13 -0.173009 1 Ne dyy 5502 5503 Vector 14 Occ=0.000000D+00 E= 2.646694D+00 5504 MO Center= -3.4D-17, 7.3D-19, -2.5D-18, r^2= 4.1D-01 5505 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5506 ----- ------------ --------------- ----- ------------ --------------- 5507 15 0.994431 1 Ne dzz 13 -0.562500 1 Ne dyy 5508 10 -0.431931 1 Ne dxx 5509 5510 Vector 15 Occ=0.000000D+00 E= 4.791945D+00 5511 MO Center= 2.2D-17, -2.3D-17, 2.2D-17, r^2= 5.6D-01 5512 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5513 ----- ------------ --------------- ----- ------------ --------------- 5514 3 2.653541 1 Ne s 10 -1.416860 1 Ne dxx 5515 13 -1.416860 1 Ne dyy 15 -1.416860 1 Ne dzz 5516 1 -0.440787 1 Ne s 2 0.391662 1 Ne s 5517 5518 5519 Task times cpu: 0.1s wall: 0.1s 5520 5521 5522 NWChem Input Module 5523 ------------------- 5524 5525 5526 5527 NWChem DFT Module 5528 ----------------- 5529 5530 5531 5532 5533 Summary of "ao basis" -> "ao basis" (cartesian) 5534 ------------------------------------------------------------------------------ 5535 Tag Description Shells Functions and Types 5536 ---------------- ------------------------------ ------ --------------------- 5537 Ne user specified 6 15 3s2p1d 5538 5539 5540 Caching 1-el integrals 5541 5542 General Information 5543 ------------------- 5544 SCF calculation type: DFT 5545 Wavefunction type: closed shell. 5546 No. of atoms : 1 5547 No. of electrons : 10 5548 Alpha electrons : 5 5549 Beta electrons : 5 5550 Charge : 0 5551 Spin multiplicity: 1 5552 Use of symmetry is: off; symmetry adaption is: off 5553 Maximum number of iterations: 30 5554 AO basis - number of functions: 15 5555 number of shells: 6 5556 Convergence on energy requested: 1.00D-06 5557 Convergence on density requested: 1.00D-05 5558 Convergence on gradient requested: 5.00D-04 5559 5560 XC Information 5561 -------------- 5562 Slater Exchange Functional 1.000 local 5563 VWN V Correlation Functional 1.000 local 5564 5565 Grid Information 5566 ---------------- 5567 Grid used for XC integration: medium 5568 Radial quadrature: Mura-Knowles 5569 Angular quadrature: Lebedev. 5570 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 5571 --- ---------- --------- --------- --------- 5572 Ne 0.50 49 3.0 434 5573 Grid pruning is: on 5574 Number of quadrature shells: 49 5575 Spatial weights used: Erf1 5576 5577 Convergence Information 5578 ----------------------- 5579 Convergence aids based upon iterative change in 5580 total energy or number of iterations. 5581 Levelshifting, if invoked, occurs when the 5582 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 5583 DIIS, if invoked, will attempt to extrapolate 5584 using up to (NFOCK): 10 stored Fock matrices. 5585 5586 Damping( 0%) Levelshifting(0.5) DIIS 5587 --------------- ------------------- --------------- 5588 dE on: start ASAP start 5589 dE off: 2 iters 30 iters 30 iters 5590 5591 5592 Screening Tolerance Information 5593 ------------------------------- 5594 Density screening/tol_rho: 1.00D-10 5595 AO Gaussian exp screening on grid/accAOfunc: 14 5596 CD Gaussian exp screening on grid/accCDfunc: 20 5597 XC Gaussian exp screening on grid/accXCfunc: 20 5598 Schwarz screening/accCoul: 1.00D-08 5599 5600 ================================== 5601 === Current Density Functional === 5602 ================================== 5603 5604 1.00000000 SOGGA11 Exchange (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) 5605 5606 Superposition of Atomic Density Guess 5607 ------------------------------------- 5608 5609 Sum of atomic energies: -128.50462544 5610 5611 Non-variational initial energy 5612 ------------------------------ 5613 5614 Total energy = -128.504625 5615 1-e energy = -182.542959 5616 2-e energy = 54.038334 5617 HOMO = -0.852610 5618 LUMO = 1.078259 5619 5620 Time after variat. SCF: 1.6 5621 Time prior to 1st pass: 1.6 5622 5623 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 5624 Record size in doubles = 12289 No. of grid_pts per rec = 3070 5625 Max. records in memory = 3 Max. recs in file = 253312716 5626 5627 5628 Memory utilization after 1st SCF pass: 5629 Heap Space remaining (MW): 13.07 13069003 5630 Stack Space remaining (MW): 13.11 13107024 5631 5632 convergence iter energy DeltaE RMS-Dens Diis-err time 5633 ---------------- ----- ----------------- --------- --------- --------- ------ 5634 d= 0,ls=0.0,diis 1 -127.9779116919 -1.28D+02 1.10D-02 2.50D-01 1.7 5635 d= 0,ls=0.0,diis 2 -127.9777411123 1.71D-04 1.02D-02 5.29D-02 1.7 5636 d= 0,ls=0.0,diis 3 -127.9785960798 -8.55D-04 4.89D-03 4.00D-02 1.7 5637 d= 0,ls=0.0,diis 4 -127.9813858114 -2.79D-03 7.75D-05 2.30D-05 1.7 5638 d= 0,ls=0.0,diis 5 -127.9813872821 -1.47D-06 6.74D-05 4.78D-06 1.7 5639 d= 0,ls=0.0,diis 6 -127.9813876697 -3.88D-07 1.77D-06 3.27D-09 1.7 5640 5641 5642 Total DFT energy = -127.981387669733 5643 One electron energy = -182.214539192635 5644 Coulomb energy = 65.716754727852 5645 Exchange-Corr. energy = -11.483603204950 5646 Nuclear repulsion energy = 0.000000000000 5647 5648 Numeric. integr. density = 9.999999365078 5649 5650 Total iterative time = 0.1s 5651 5652 5653 5654 DFT Final Molecular Orbital Analysis 5655 ------------------------------------ 5656 5657 Vector 1 Occ=2.000000D+00 E=-3.037619D+01 5658 MO Center= -2.5D-18, -4.3D-18, -3.5D-18, r^2= 9.6D-03 5659 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5660 ----- ------------ --------------- ----- ------------ --------------- 5661 1 0.997842 1 Ne s 5662 5663 Vector 2 Occ=2.000000D+00 E=-1.259437D+00 5664 MO Center= -1.4D-18, 3.6D-17, -4.4D-17, r^2= 2.8D-01 5665 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5666 ----- ------------ --------------- ----- ------------ --------------- 5667 2 0.560186 1 Ne s 3 0.530104 1 Ne s 5668 1 -0.260178 1 Ne s 5669 5670 Vector 3 Occ=2.000000D+00 E=-4.489026D-01 5671 MO Center= -3.1D-19, -7.2D-18, 2.9D-18, r^2= 3.6D-01 5672 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5673 ----- ------------ --------------- ----- ------------ --------------- 5674 4 0.584900 1 Ne px 5 0.471666 1 Ne py 5675 6 -0.278672 1 Ne pz 7 0.244068 1 Ne px 5676 8 0.196817 1 Ne py 5677 5678 Vector 4 Occ=2.000000D+00 E=-4.489026D-01 5679 MO Center= 2.5D-17, 2.2D-17, 8.5D-17, r^2= 3.6D-01 5680 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5681 ----- ------------ --------------- ----- ------------ --------------- 5682 6 0.668530 1 Ne pz 4 0.422645 1 Ne px 5683 9 0.278965 1 Ne pz 7 0.176362 1 Ne px 5684 5685 Vector 5 Occ=2.000000D+00 E=-4.489026D-01 5686 MO Center= 3.7D-17, -6.6D-17, -6.0D-17, r^2= 3.6D-01 5687 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5688 ----- ------------ --------------- ----- ------------ --------------- 5689 5 0.634896 1 Ne py 4 -0.348565 1 Ne px 5690 6 0.342993 1 Ne pz 8 0.264931 1 Ne py 5691 5692 Vector 6 Occ=0.000000D+00 E= 7.759529D-01 5693 MO Center= 4.8D-17, 2.1D-16, 9.5D-17, r^2= 1.1D+00 5694 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5695 ----- ------------ --------------- ----- ------------ --------------- 5696 8 0.840193 1 Ne py 5 -0.617824 1 Ne py 5697 9 0.612741 1 Ne pz 6 -0.450570 1 Ne pz 5698 7 0.271085 1 Ne px 4 -0.199338 1 Ne px 5699 5700 Vector 7 Occ=0.000000D+00 E= 7.759529D-01 5701 MO Center= -7.2D-16, 1.1D-16, 1.6D-16, r^2= 1.1D+00 5702 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5703 ----- ------------ --------------- ----- ------------ --------------- 5704 7 1.034043 1 Ne px 4 -0.760369 1 Ne px 5705 9 -0.250793 1 Ne pz 6 0.184417 1 Ne pz 5706 8 -0.150730 1 Ne py 5707 5708 Vector 8 Occ=0.000000D+00 E= 7.759529D-01 5709 MO Center= -1.4D-18, -4.0D-17, 4.0D-17, r^2= 1.1D+00 5710 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5711 ----- ------------ --------------- ----- ------------ --------------- 5712 9 0.846472 1 Ne pz 8 -0.652854 1 Ne py 5713 6 -0.622441 1 Ne pz 5 0.480067 1 Ne py 5714 5715 Vector 9 Occ=0.000000D+00 E= 1.123249D+00 5716 MO Center= 6.7D-16, -3.2D-16, -2.2D-16, r^2= 9.1D-01 5717 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5718 ----- ------------ --------------- ----- ------------ --------------- 5719 3 2.589551 1 Ne s 2 -1.485476 1 Ne s 5720 10 -0.530432 1 Ne dxx 13 -0.530432 1 Ne dyy 5721 15 -0.530432 1 Ne dzz 5722 5723 Vector 10 Occ=0.000000D+00 E= 2.639959D+00 5724 MO Center= -1.0D-16, -2.1D-17, -1.9D-16, r^2= 4.1D-01 5725 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5726 ----- ------------ --------------- ----- ------------ --------------- 5727 14 1.315666 1 Ne dyz 11 0.878973 1 Ne dxy 5728 12 -0.674491 1 Ne dxz 5729 5730 Vector 11 Occ=0.000000D+00 E= 2.639959D+00 5731 MO Center= 1.2D-16, 1.2D-16, -2.5D-17, r^2= 4.1D-01 5732 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5733 ----- ------------ --------------- ----- ------------ --------------- 5734 12 0.919811 1 Ne dxz 14 0.697794 1 Ne dyz 5735 13 0.626601 1 Ne dyy 11 -0.603111 1 Ne dxy 5736 10 -0.490361 1 Ne dxx 5737 5738 Vector 12 Occ=0.000000D+00 E= 2.639959D+00 5739 MO Center= 1.8D-16, -2.0D-18, 5.7D-17, r^2= 4.1D-01 5740 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5741 ----- ------------ --------------- ----- ------------ --------------- 5742 14 0.850359 1 Ne dyz 13 -0.664701 1 Ne dyy 5743 10 0.618861 1 Ne dxx 12 0.590471 1 Ne dxz 5744 11 -0.523831 1 Ne dxy 5745 5746 Vector 13 Occ=0.000000D+00 E= 2.639959D+00 5747 MO Center= 6.8D-17, 7.4D-17, 1.1D-16, r^2= 4.1D-01 5748 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5749 ----- ------------ --------------- ----- ------------ --------------- 5750 11 1.122105 1 Ne dxy 12 1.084046 1 Ne dxz 5751 15 0.422815 1 Ne dzz 13 -0.224520 1 Ne dyy 5752 10 -0.198295 1 Ne dxx 14 -0.169471 1 Ne dyz 5753 5754 Vector 14 Occ=0.000000D+00 E= 2.639959D+00 5755 MO Center= -1.3D-16, -7.3D-17, -5.0D-17, r^2= 4.1D-01 5756 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5757 ----- ------------ --------------- ----- ------------ --------------- 5758 15 0.894491 1 Ne dzz 10 -0.573770 1 Ne dxx 5759 11 -0.574583 1 Ne dxy 12 -0.418567 1 Ne dxz 5760 13 -0.320721 1 Ne dyy 14 0.174001 1 Ne dyz 5761 5762 Vector 15 Occ=0.000000D+00 E= 4.783227D+00 5763 MO Center= -1.3D-17, 4.6D-19, 4.7D-19, r^2= 5.7D-01 5764 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5765 ----- ------------ --------------- ----- ------------ --------------- 5766 3 2.681215 1 Ne s 10 -1.422405 1 Ne dxx 5767 13 -1.422405 1 Ne dyy 15 -1.422405 1 Ne dzz 5768 1 -0.442221 1 Ne s 2 0.377223 1 Ne s 5769 5770 5771 Task times cpu: 0.1s wall: 0.1s 5772 5773 5774 NWChem Input Module 5775 ------------------- 5776 5777 5778 5779 NWChem DFT Module 5780 ----------------- 5781 5782 5783 5784 5785 Summary of "ao basis" -> "ao basis" (cartesian) 5786 ------------------------------------------------------------------------------ 5787 Tag Description Shells Functions and Types 5788 ---------------- ------------------------------ ------ --------------------- 5789 Ne user specified 6 15 3s2p1d 5790 5791 5792 Caching 1-el integrals 5793 5794 General Information 5795 ------------------- 5796 SCF calculation type: DFT 5797 Wavefunction type: closed shell. 5798 No. of atoms : 1 5799 No. of electrons : 10 5800 Alpha electrons : 5 5801 Beta electrons : 5 5802 Charge : 0 5803 Spin multiplicity: 1 5804 Use of symmetry is: off; symmetry adaption is: off 5805 Maximum number of iterations: 30 5806 AO basis - number of functions: 15 5807 number of shells: 6 5808 Convergence on energy requested: 1.00D-06 5809 Convergence on density requested: 1.00D-05 5810 Convergence on gradient requested: 5.00D-04 5811 5812 XC Information 5813 -------------- 5814 Slater Exchange Functional 1.000 local 5815 VWN V Correlation Functional 1.000 local 5816 5817 Grid Information 5818 ---------------- 5819 Grid used for XC integration: medium 5820 Radial quadrature: Mura-Knowles 5821 Angular quadrature: Lebedev. 5822 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 5823 --- ---------- --------- --------- --------- 5824 Ne 0.50 49 3.0 434 5825 Grid pruning is: on 5826 Number of quadrature shells: 49 5827 Spatial weights used: Erf1 5828 5829 Convergence Information 5830 ----------------------- 5831 Convergence aids based upon iterative change in 5832 total energy or number of iterations. 5833 Levelshifting, if invoked, occurs when the 5834 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 5835 DIIS, if invoked, will attempt to extrapolate 5836 using up to (NFOCK): 10 stored Fock matrices. 5837 5838 Damping( 0%) Levelshifting(0.5) DIIS 5839 --------------- ------------------- --------------- 5840 dE on: start ASAP start 5841 dE off: 2 iters 30 iters 30 iters 5842 5843 5844 Screening Tolerance Information 5845 ------------------------------- 5846 Density screening/tol_rho: 1.00D-10 5847 AO Gaussian exp screening on grid/accAOfunc: 14 5848 CD Gaussian exp screening on grid/accCDfunc: 20 5849 XC Gaussian exp screening on grid/accXCfunc: 20 5850 Schwarz screening/accCoul: 1.00D-08 5851 5852 ================================== 5853 === Current Density Functional === 5854 ================================== 5855 5856 0.40150000 Hartree-Fock Exchange 5857 1.00000000 SOGGA11-X Exchange (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) 5858 5859 Superposition of Atomic Density Guess 5860 ------------------------------------- 5861 5862 Sum of atomic energies: -128.50462544 5863 5864 Non-variational initial energy 5865 ------------------------------ 5866 5867 Total energy = -128.504625 5868 1-e energy = -182.542959 5869 2-e energy = 54.038334 5870 HOMO = -0.852610 5871 LUMO = 1.078259 5872 5873 Time after variat. SCF: 1.8 5874 Time prior to 1st pass: 1.8 5875 5876 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 5877 Record size in doubles = 12289 No. of grid_pts per rec = 3070 5878 Max. records in memory = 3 Max. recs in file = 253312716 5879 5880 5881 Memory utilization after 1st SCF pass: 5882 Heap Space remaining (MW): 13.07 13069003 5883 Stack Space remaining (MW): 13.11 13107024 5884 5885 convergence iter energy DeltaE RMS-Dens Diis-err time 5886 ---------------- ----- ----------------- --------- --------- --------- ------ 5887 d= 0,ls=0.0,diis 1 -128.0636696803 -1.28D+02 9.09D-03 9.42D-02 1.8 5888 d= 0,ls=0.0,diis 2 -128.0644106272 -7.41D-04 5.22D-03 2.21D-02 1.8 5889 d= 0,ls=0.0,diis 3 -128.0656793295 -1.27D-03 1.60D-03 4.11D-03 1.8 5890 d= 0,ls=0.0,diis 4 -128.0659718795 -2.93D-04 3.17D-06 6.59D-09 1.8 5891 d= 0,ls=0.0,diis 5 -128.0659718801 -5.78D-10 2.60D-07 8.40D-11 1.8 5892 5893 5894 Total DFT energy = -128.065971880103 5895 One electron energy = -182.211666877729 5896 Coulomb energy = 65.718360534359 5897 Exchange-Corr. energy = -11.572665536732 5898 Nuclear repulsion energy = 0.000000000000 5899 5900 Numeric. integr. density = 9.999999357653 5901 5902 Total iterative time = 0.1s 5903 5904 5905 5906 DFT Final Molecular Orbital Analysis 5907 ------------------------------------ 5908 5909 Vector 1 Occ=2.000000D+00 E=-3.131329D+01 5910 MO Center= 1.9D-18, 2.5D-18, 1.2D-18, r^2= 9.5D-03 5911 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5912 ----- ------------ --------------- ----- ------------ --------------- 5913 1 0.998979 1 Ne s 5914 5915 Vector 2 Occ=2.000000D+00 E=-1.536297D+00 5916 MO Center= -3.8D-18, -1.1D-17, -9.8D-17, r^2= 2.7D-01 5917 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5918 ----- ------------ --------------- ----- ------------ --------------- 5919 2 0.567411 1 Ne s 3 0.523999 1 Ne s 5920 1 -0.260046 1 Ne s 5921 5922 Vector 3 Occ=2.000000D+00 E=-6.125387D-01 5923 MO Center= -1.9D-17, 7.8D-17, 2.4D-17, r^2= 3.6D-01 5924 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5925 ----- ------------ --------------- ----- ------------ --------------- 5926 5 0.707641 1 Ne py 6 0.343918 1 Ne pz 5927 8 0.297561 1 Ne py 5928 5929 Vector 4 Occ=2.000000D+00 E=-6.125387D-01 5930 MO Center= 7.9D-18, 4.3D-17, -8.4D-18, r^2= 3.6D-01 5931 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5932 ----- ------------ --------------- ----- ------------ --------------- 5933 4 0.774982 1 Ne px 7 0.325877 1 Ne px 5934 6 -0.186386 1 Ne pz 5935 5936 Vector 5 Occ=2.000000D+00 E=-6.125387D-01 5937 MO Center= -2.4D-17, 4.8D-18, 5.1D-17, r^2= 3.6D-01 5938 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5939 ----- ------------ --------------- ----- ------------ --------------- 5940 6 0.697780 1 Ne pz 5 -0.366853 1 Ne py 5941 9 0.293414 1 Ne pz 8 -0.154260 1 Ne py 5942 5943 Vector 6 Occ=0.000000D+00 E= 8.800475D-01 5944 MO Center= 1.8D-16, 2.4D-17, -1.0D-16, r^2= 1.1D+00 5945 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5946 ----- ------------ --------------- ----- ------------ --------------- 5947 7 0.975621 1 Ne px 4 -0.719151 1 Ne px 5948 9 -0.434939 1 Ne pz 6 0.320603 1 Ne pz 5949 5950 Vector 7 Occ=0.000000D+00 E= 8.800475D-01 5951 MO Center= -6.7D-17, 3.3D-18, -6.1D-17, r^2= 1.1D+00 5952 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5953 ----- ------------ --------------- ----- ------------ --------------- 5954 9 0.909299 1 Ne pz 6 -0.670263 1 Ne pz 5955 7 0.446345 1 Ne px 8 -0.357064 1 Ne py 5956 4 -0.329010 1 Ne px 5 0.263200 1 Ne py 5957 5958 Vector 8 Occ=0.000000D+00 E= 8.800475D-01 5959 MO Center= -5.9D-17, -4.0D-17, -2.7D-17, r^2= 1.1D+00 5960 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5961 ----- ------------ --------------- ----- ------------ --------------- 5962 8 1.006735 1 Ne py 5 -0.742085 1 Ne py 5963 9 0.370873 1 Ne pz 6 -0.273378 1 Ne pz 5964 5965 Vector 9 Occ=0.000000D+00 E= 1.154670D+00 5966 MO Center= -1.8D-16, -6.9D-17, 2.3D-16, r^2= 9.4D-01 5967 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5968 ----- ------------ --------------- ----- ------------ --------------- 5969 3 2.664478 1 Ne s 2 -1.472131 1 Ne s 5970 10 -0.569284 1 Ne dxx 13 -0.569284 1 Ne dyy 5971 15 -0.569284 1 Ne dzz 5972 5973 Vector 10 Occ=0.000000D+00 E= 2.803166D+00 5974 MO Center= 1.2D-16, -6.0D-17, 7.2D-17, r^2= 4.1D-01 5975 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5976 ----- ------------ --------------- ----- ------------ --------------- 5977 10 0.736175 1 Ne dxx 13 -0.710454 1 Ne dyy 5978 12 0.667178 1 Ne dxz 14 0.595227 1 Ne dyz 5979 11 -0.325359 1 Ne dxy 5980 5981 Vector 11 Occ=0.000000D+00 E= 2.803166D+00 5982 MO Center= 3.4D-17, -1.4D-17, 2.0D-16, r^2= 4.1D-01 5983 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5984 ----- ------------ --------------- ----- ------------ --------------- 5985 12 1.394769 1 Ne dxz 10 -0.533395 1 Ne dxx 5986 15 0.472077 1 Ne dzz 5987 5988 Vector 12 Occ=0.000000D+00 E= 2.803166D+00 5989 MO Center= 1.0D-16, -7.8D-17, 7.3D-17, r^2= 4.1D-01 5990 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5991 ----- ------------ --------------- ----- ------------ --------------- 5992 11 1.201526 1 Ne dxy 14 1.071434 1 Ne dyz 5993 15 0.351856 1 Ne dzz 10 -0.210486 1 Ne dxx 5994 12 -0.179386 1 Ne dxz 5995 5996 Vector 13 Occ=0.000000D+00 E= 2.803166D+00 5997 MO Center= -8.1D-17, 3.6D-17, 1.1D-16, r^2= 4.1D-01 5998 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5999 ----- ------------ --------------- ----- ------------ --------------- 6000 14 -1.176484 1 Ne dyz 11 1.080499 1 Ne dxy 6001 13 -0.335748 1 Ne dyy 10 0.293352 1 Ne dxx 6002 12 0.217366 1 Ne dxz 6003 6004 Vector 14 Occ=0.000000D+00 E= 2.803166D+00 6005 MO Center= 1.2D-16, 1.5D-16, -2.8D-17, r^2= 4.1D-01 6006 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6007 ----- ------------ --------------- ----- ------------ --------------- 6008 15 0.806772 1 Ne dzz 12 -0.728056 1 Ne dxz 6009 13 -0.598986 1 Ne dyy 11 -0.516402 1 Ne dxy 6010 14 -0.312383 1 Ne dyz 10 -0.207787 1 Ne dxx 6011 6012 Vector 15 Occ=0.000000D+00 E= 4.990484D+00 6013 MO Center= -8.0D-18, -1.3D-17, 8.8D-18, r^2= 5.5D-01 6014 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6015 ----- ------------ --------------- ----- ------------ --------------- 6016 3 2.607998 1 Ne s 10 -1.407304 1 Ne dxx 6017 13 -1.407304 1 Ne dyy 15 -1.407304 1 Ne dzz 6018 1 -0.439918 1 Ne s 2 0.416723 1 Ne s 6019 6020 6021 Task times cpu: 0.1s wall: 0.1s 6022 6023 6024 NWChem Input Module 6025 ------------------- 6026 6027 6028 6029 NWChem DFT Module 6030 ----------------- 6031 6032 6033 6034 6035 Summary of "ao basis" -> "ao basis" (cartesian) 6036 ------------------------------------------------------------------------------ 6037 Tag Description Shells Functions and Types 6038 ---------------- ------------------------------ ------ --------------------- 6039 Ne user specified 6 15 3s2p1d 6040 6041 6042 Caching 1-el integrals 6043 6044 General Information 6045 ------------------- 6046 SCF calculation type: DFT 6047 Wavefunction type: closed shell. 6048 No. of atoms : 1 6049 No. of electrons : 10 6050 Alpha electrons : 5 6051 Beta electrons : 5 6052 Charge : 0 6053 Spin multiplicity: 1 6054 Use of symmetry is: off; symmetry adaption is: off 6055 Maximum number of iterations: 30 6056 AO basis - number of functions: 15 6057 number of shells: 6 6058 Convergence on energy requested: 1.00D-06 6059 Convergence on density requested: 1.00D-05 6060 Convergence on gradient requested: 5.00D-04 6061 6062 XC Information 6063 -------------- 6064 Slater Exchange Functional 1.000 local 6065 VWN V Correlation Functional 1.000 local 6066 6067 Grid Information 6068 ---------------- 6069 Grid used for XC integration: medium 6070 Radial quadrature: Mura-Knowles 6071 Angular quadrature: Lebedev. 6072 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 6073 --- ---------- --------- --------- --------- 6074 Ne 0.50 49 3.0 434 6075 Grid pruning is: on 6076 Number of quadrature shells: 49 6077 Spatial weights used: Erf1 6078 6079 Convergence Information 6080 ----------------------- 6081 Convergence aids based upon iterative change in 6082 total energy or number of iterations. 6083 Levelshifting, if invoked, occurs when the 6084 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 6085 DIIS, if invoked, will attempt to extrapolate 6086 using up to (NFOCK): 10 stored Fock matrices. 6087 6088 Damping( 0%) Levelshifting(0.5) DIIS 6089 --------------- ------------------- --------------- 6090 dE on: start ASAP start 6091 dE off: 2 iters 30 iters 30 iters 6092 6093 6094 Screening Tolerance Information 6095 ------------------------------- 6096 Density screening/tol_rho: 1.00D-10 6097 AO Gaussian exp screening on grid/accAOfunc: 14 6098 CD Gaussian exp screening on grid/accCDfunc: 20 6099 XC Gaussian exp screening on grid/accXCfunc: 20 6100 Schwarz screening/accCoul: 1.00D-08 6101 6102 ================================== 6103 === Current Density Functional === 6104 ================================== 6105 6106 1.00000000 revPBE Exchange (Y Zhang, W Yang, Phys.Rev.Lett. 80, 890 (1998) doi:10.1103/PhysRevLett.80.890) 6107 6108 Superposition of Atomic Density Guess 6109 ------------------------------------- 6110 6111 Sum of atomic energies: -128.50462544 6112 6113 Non-variational initial energy 6114 ------------------------------ 6115 6116 Total energy = -128.504625 6117 1-e energy = -182.542959 6118 2-e energy = 54.038334 6119 HOMO = -0.852610 6120 LUMO = 1.078259 6121 6122 Time after variat. SCF: 1.9 6123 Time prior to 1st pass: 1.9 6124 6125 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 6126 Record size in doubles = 12289 No. of grid_pts per rec = 3070 6127 Max. records in memory = 3 Max. recs in file = 253312716 6128 6129 6130 Memory utilization after 1st SCF pass: 6131 Heap Space remaining (MW): 13.07 13069003 6132 Stack Space remaining (MW): 13.11 13107024 6133 6134 convergence iter energy DeltaE RMS-Dens Diis-err time 6135 ---------------- ----- ----------------- --------- --------- --------- ------ 6136 d= 0,ls=0.0,diis 1 -128.5522958926 -1.29D+02 1.03D-02 8.00D-02 1.9 6137 d= 0,ls=0.0,diis 2 -128.5520554907 2.40D-04 6.74D-03 3.24D-02 1.9 6138 d= 0,ls=0.0,diis 3 -128.5537450162 -1.69D-03 2.31D-03 8.48D-03 1.9 6139 d= 0,ls=0.0,diis 4 -128.5543551019 -6.10D-04 8.68D-06 1.26D-07 1.9 6140 d= 0,ls=0.0,diis 5 -128.5543551108 -8.92D-09 9.17D-09 7.80D-14 1.9 6141 6142 6143 Total DFT energy = -128.554355110793 6144 One electron energy = -182.245771217916 6145 Coulomb energy = 65.757791061320 6146 Exchange-Corr. energy = -12.066374954196 6147 Nuclear repulsion energy = 0.000000000000 6148 6149 Numeric. integr. density = 9.999999361689 6150 6151 Total iterative time = 0.1s 6152 6153 6154 6155 DFT Final Molecular Orbital Analysis 6156 ------------------------------------ 6157 6158 Vector 1 Occ=2.000000D+00 E=-3.049074D+01 6159 MO Center= 2.0D-18, -2.3D-18, -2.2D-18, r^2= 9.5D-03 6160 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6161 ----- ------------ --------------- ----- ------------ --------------- 6162 1 0.999290 1 Ne s 6163 6164 Vector 2 Occ=2.000000D+00 E=-1.280832D+00 6165 MO Center= 8.5D-17, -2.0D-17, 1.9D-17, r^2= 2.7D-01 6166 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6167 ----- ------------ --------------- ----- ------------ --------------- 6168 2 0.566494 1 Ne s 3 0.528850 1 Ne s 6169 1 -0.259744 1 Ne s 6170 6171 Vector 3 Occ=2.000000D+00 E=-4.394718D-01 6172 MO Center= -3.1D-17, -6.2D-17, -2.0D-17, r^2= 3.6D-01 6173 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6174 ----- ------------ --------------- ----- ------------ --------------- 6175 4 0.633542 1 Ne px 5 0.479254 1 Ne py 6176 7 0.265295 1 Ne px 8 0.200687 1 Ne py 6177 6178 Vector 4 Occ=2.000000D+00 E=-4.394718D-01 6179 MO Center= 1.9D-17, -4.8D-19, 1.5D-17, r^2= 3.6D-01 6180 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6181 ----- ------------ --------------- ----- ------------ --------------- 6182 5 0.565496 1 Ne py 6 -0.439578 1 Ne pz 6183 4 -0.357996 1 Ne px 8 0.236801 1 Ne py 6184 9 -0.184073 1 Ne pz 6185 6186 Vector 5 Occ=2.000000D+00 E=-4.394718D-01 6187 MO Center= -2.1D-17, 9.2D-18, 3.5D-18, r^2= 3.6D-01 6188 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6189 ----- ------------ --------------- ----- ------------ --------------- 6190 6 0.661688 1 Ne pz 4 -0.334124 1 Ne px 6191 5 0.302829 1 Ne py 9 0.277081 1 Ne pz 6192 6193 Vector 6 Occ=0.000000D+00 E= 8.104588D-01 6194 MO Center= 1.2D-17, 6.3D-16, 7.3D-17, r^2= 1.1D+00 6195 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6196 ----- ------------ --------------- ----- ------------ --------------- 6197 8 1.058721 1 Ne py 5 -0.779379 1 Ne py 6198 9 0.156203 1 Ne pz 6199 6200 Vector 7 Occ=0.000000D+00 E= 8.104588D-01 6201 MO Center= -5.5D-17, 1.8D-18, 1.7D-18, r^2= 1.1D+00 6202 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6203 ----- ------------ --------------- ----- ------------ --------------- 6204 7 1.021149 1 Ne px 4 -0.751721 1 Ne px 6205 9 0.304841 1 Ne pz 6 -0.224409 1 Ne pz 6206 6207 Vector 8 Occ=0.000000D+00 E= 8.104588D-01 6208 MO Center= -1.4D-16, -4.3D-19, 4.8D-16, r^2= 1.1D+00 6209 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6210 ----- ------------ --------------- ----- ------------ --------------- 6211 9 1.018299 1 Ne pz 6 -0.749622 1 Ne pz 6212 7 -0.320223 1 Ne px 4 0.235733 1 Ne px 6213 6214 Vector 9 Occ=0.000000D+00 E= 1.084813D+00 6215 MO Center= 9.6D-17, -5.8D-16, -4.7D-16, r^2= 9.2D-01 6216 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6217 ----- ------------ --------------- ----- ------------ --------------- 6218 3 2.616957 1 Ne s 2 -1.479843 1 Ne s 6219 10 -0.544030 1 Ne dxx 13 -0.544030 1 Ne dyy 6220 15 -0.544030 1 Ne dzz 6221 6222 Vector 10 Occ=0.000000D+00 E= 2.643998D+00 6223 MO Center= -6.7D-17, -6.4D-17, 1.3D-16, r^2= 4.1D-01 6224 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6225 ----- ------------ --------------- ----- ------------ --------------- 6226 12 1.520459 1 Ne dxz 11 -0.718636 1 Ne dxy 6227 14 0.400836 1 Ne dyz 6228 6229 Vector 11 Occ=0.000000D+00 E= 2.643998D+00 6230 MO Center= 1.8D-17, -3.2D-16, 2.4D-16, r^2= 4.1D-01 6231 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6232 ----- ------------ --------------- ----- ------------ --------------- 6233 14 1.631068 1 Ne dyz 12 -0.378793 1 Ne dxz 6234 10 0.229592 1 Ne dxx 13 -0.168448 1 Ne dyy 6235 11 0.162735 1 Ne dxy 6236 6237 Vector 12 Occ=0.000000D+00 E= 2.643998D+00 6238 MO Center= 1.7D-16, -6.7D-17, -3.1D-17, r^2= 4.1D-01 6239 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6240 ----- ------------ --------------- ----- ------------ --------------- 6241 11 1.278190 1 Ne dxy 12 0.602066 1 Ne dxz 6242 10 0.554857 1 Ne dxx 13 -0.358100 1 Ne dyy 6243 14 -0.232628 1 Ne dyz 15 -0.196757 1 Ne dzz 6244 6245 Vector 13 Occ=0.000000D+00 E= 2.643998D+00 6246 MO Center= 1.9D-16, 5.2D-17, 1.7D-17, r^2= 4.1D-01 6247 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6248 ----- ------------ --------------- ----- ------------ --------------- 6249 11 0.906719 1 Ne dxy 10 -0.767896 1 Ne dxx 6250 13 0.546847 1 Ne dyy 12 0.421861 1 Ne dxz 6251 14 0.353211 1 Ne dyz 15 0.221049 1 Ne dzz 6252 6253 Vector 14 Occ=0.000000D+00 E= 2.643998D+00 6254 MO Center= -2.2D-17, -9.5D-17, -1.2D-16, r^2= 4.1D-01 6255 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6256 ----- ------------ --------------- ----- ------------ --------------- 6257 15 0.952428 1 Ne dzz 13 -0.737523 1 Ne dyy 6258 10 -0.214905 1 Ne dxx 6259 6260 Vector 15 Occ=0.000000D+00 E= 4.780956D+00 6261 MO Center= 1.4D-17, -2.3D-17, -9.1D-18, r^2= 5.6D-01 6262 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6263 ----- ------------ --------------- ----- ------------ --------------- 6264 3 2.654713 1 Ne s 10 -1.417258 1 Ne dxx 6265 13 -1.417258 1 Ne dyy 15 -1.417258 1 Ne dzz 6266 1 -0.439329 1 Ne s 2 0.389789 1 Ne s 6267 6268 6269 Task times cpu: 0.1s wall: 0.1s 6270 6271 6272 NWChem Input Module 6273 ------------------- 6274 6275 6276 6277 NWChem DFT Module 6278 ----------------- 6279 6280 6281 6282 6283 Summary of "ao basis" -> "ao basis" (cartesian) 6284 ------------------------------------------------------------------------------ 6285 Tag Description Shells Functions and Types 6286 ---------------- ------------------------------ ------ --------------------- 6287 Ne user specified 6 15 3s2p1d 6288 6289 6290 Caching 1-el integrals 6291 6292 General Information 6293 ------------------- 6294 SCF calculation type: DFT 6295 Wavefunction type: closed shell. 6296 No. of atoms : 1 6297 No. of electrons : 10 6298 Alpha electrons : 5 6299 Beta electrons : 5 6300 Charge : 0 6301 Spin multiplicity: 1 6302 Use of symmetry is: off; symmetry adaption is: off 6303 Maximum number of iterations: 30 6304 AO basis - number of functions: 15 6305 number of shells: 6 6306 Convergence on energy requested: 1.00D-06 6307 Convergence on density requested: 1.00D-05 6308 Convergence on gradient requested: 5.00D-04 6309 6310 XC Information 6311 -------------- 6312 Slater Exchange Functional 1.000 local 6313 VWN V Correlation Functional 1.000 local 6314 6315 Grid Information 6316 ---------------- 6317 Grid used for XC integration: medium 6318 Radial quadrature: Mura-Knowles 6319 Angular quadrature: Lebedev. 6320 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 6321 --- ---------- --------- --------- --------- 6322 Ne 0.50 49 3.0 434 6323 Grid pruning is: on 6324 Number of quadrature shells: 49 6325 Spatial weights used: Erf1 6326 6327 Convergence Information 6328 ----------------------- 6329 Convergence aids based upon iterative change in 6330 total energy or number of iterations. 6331 Levelshifting, if invoked, occurs when the 6332 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 6333 DIIS, if invoked, will attempt to extrapolate 6334 using up to (NFOCK): 10 stored Fock matrices. 6335 6336 Damping( 0%) Levelshifting(0.5) DIIS 6337 --------------- ------------------- --------------- 6338 dE on: start ASAP start 6339 dE off: 2 iters 30 iters 30 iters 6340 6341 6342 Screening Tolerance Information 6343 ------------------------------- 6344 Density screening/tol_rho: 1.00D-10 6345 AO Gaussian exp screening on grid/accAOfunc: 14 6346 CD Gaussian exp screening on grid/accCDfunc: 20 6347 XC Gaussian exp screening on grid/accXCfunc: 20 6348 Schwarz screening/accCoul: 1.00D-08 6349 6350 ================================== 6351 === Current Density Functional === 6352 ================================== 6353 6354 1.00000000 RPBE Exchange (B Hammer, LB Hanssen, JK Norskov, Phys.Rev.B 59, 7413 (1999) doi:10.1103/PhysRevB.59.7413) 6355 6356 Superposition of Atomic Density Guess 6357 ------------------------------------- 6358 6359 Sum of atomic energies: -128.50462544 6360 6361 Non-variational initial energy 6362 ------------------------------ 6363 6364 Total energy = -128.504625 6365 1-e energy = -182.542959 6366 2-e energy = 54.038334 6367 HOMO = -0.852610 6368 LUMO = 1.078259 6369 6370 Time after variat. SCF: 2.0 6371 Time prior to 1st pass: 2.0 6372 6373 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 6374 Record size in doubles = 12289 No. of grid_pts per rec = 3070 6375 Max. records in memory = 3 Max. recs in file = 253312716 6376 6377 6378 Memory utilization after 1st SCF pass: 6379 Heap Space remaining (MW): 13.07 13069003 6380 Stack Space remaining (MW): 13.11 13107024 6381 6382 convergence iter energy DeltaE RMS-Dens Diis-err time 6383 ---------------- ----- ----------------- --------- --------- --------- ------ 6384 d= 0,ls=0.0,diis 1 -128.5747004838 -1.29D+02 1.02D-02 7.51D-02 2.0 6385 d= 0,ls=0.0,diis 2 -128.5743511997 3.49D-04 6.70D-03 3.33D-02 2.0 6386 d= 0,ls=0.0,diis 3 -128.5761619752 -1.81D-03 2.20D-03 7.73D-03 2.0 6387 d= 0,ls=0.0,diis 4 -128.5767181239 -5.56D-04 9.51D-06 1.30D-07 2.0 6388 d= 0,ls=0.0,diis 5 -128.5767181334 -9.53D-09 3.62D-07 2.09D-10 2.0 6389 6390 6391 Total DFT energy = -128.576718133413 6392 One electron energy = -182.244066131315 6393 Coulomb energy = 65.756150854623 6394 Exchange-Corr. energy = -12.088802856721 6395 Nuclear repulsion energy = 0.000000000000 6396 6397 Numeric. integr. density = 9.999999360824 6398 6399 Total iterative time = 0.1s 6400 6401 6402 6403 DFT Final Molecular Orbital Analysis 6404 ------------------------------------ 6405 6406 Vector 1 Occ=2.000000D+00 E=-3.049591D+01 6407 MO Center= 7.5D-18, 8.9D-18, 6.1D-19, r^2= 9.5D-03 6408 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6409 ----- ------------ --------------- ----- ------------ --------------- 6410 1 0.999355 1 Ne s 6411 6412 Vector 2 Occ=2.000000D+00 E=-1.281662D+00 6413 MO Center= -8.4D-17, -4.1D-17, 2.9D-17, r^2= 2.7D-01 6414 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6415 ----- ------------ --------------- ----- ------------ --------------- 6416 2 0.567399 1 Ne s 3 0.527313 1 Ne s 6417 1 -0.259677 1 Ne s 6418 6419 Vector 3 Occ=2.000000D+00 E=-4.390898D-01 6420 MO Center= 5.5D-18, -3.1D-17, 1.8D-17, r^2= 3.6D-01 6421 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6422 ----- ------------ --------------- ----- ------------ --------------- 6423 4 0.698845 1 Ne px 6 0.319258 1 Ne pz 6424 7 0.292904 1 Ne px 5 0.224929 1 Ne py 6425 6426 Vector 4 Occ=2.000000D+00 E=-4.390898D-01 6427 MO Center= 1.1D-17, -5.1D-18, -2.6D-17, r^2= 3.6D-01 6428 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6429 ----- ------------ --------------- ----- ------------ --------------- 6430 6 0.677002 1 Ne pz 4 -0.375125 1 Ne px 6431 9 0.283749 1 Ne pz 5 0.204582 1 Ne py 6432 7 -0.157225 1 Ne px 6433 6434 Vector 5 Occ=2.000000D+00 E=-4.390898D-01 6435 MO Center= 1.6D-18, 5.5D-17, 9.2D-18, r^2= 3.6D-01 6436 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6437 ----- ------------ --------------- ----- ------------ --------------- 6438 5 0.740579 1 Ne py 8 0.310396 1 Ne py 6439 6 -0.283984 1 Ne pz 6440 6441 Vector 6 Occ=0.000000D+00 E= 8.098499D-01 6442 MO Center= -1.5D-16, 9.0D-17, 9.1D-17, r^2= 1.1D+00 6443 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6444 ----- ------------ --------------- ----- ------------ --------------- 6445 7 0.819610 1 Ne px 4 -0.603529 1 Ne px 6446 9 -0.576485 1 Ne pz 6 0.424501 1 Ne pz 6447 8 -0.387311 1 Ne py 5 0.285200 1 Ne py 6448 6449 Vector 7 Occ=0.000000D+00 E= 8.098499D-01 6450 MO Center= 1.4D-17, 1.7D-17, -7.8D-19, r^2= 1.1D+00 6451 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6452 ----- ------------ --------------- ----- ------------ --------------- 6453 9 0.853723 1 Ne pz 7 0.645213 1 Ne px 6454 6 -0.628648 1 Ne pz 4 -0.475110 1 Ne px 6455 6456 Vector 8 Occ=0.000000D+00 E= 8.098499D-01 6457 MO Center= 7.6D-17, 4.3D-16, -1.4D-16, r^2= 1.1D+00 6458 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6459 ----- ------------ --------------- ----- ------------ --------------- 6460 8 0.997564 1 Ne py 5 -0.734567 1 Ne py 6461 9 -0.304839 1 Ne pz 7 0.256990 1 Ne px 6462 6 0.224472 1 Ne pz 4 -0.189238 1 Ne px 6463 6464 Vector 9 Occ=0.000000D+00 E= 1.086777D+00 6465 MO Center= 1.3D-16, -5.4D-16, -5.3D-17, r^2= 9.2D-01 6466 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6467 ----- ------------ --------------- ----- ------------ --------------- 6468 3 2.617239 1 Ne s 2 -1.479505 1 Ne s 6469 10 -0.544010 1 Ne dxx 13 -0.544010 1 Ne dyy 6470 15 -0.544010 1 Ne dzz 6471 6472 Vector 10 Occ=0.000000D+00 E= 2.644040D+00 6473 MO Center= 7.3D-17, 5.4D-17, 3.8D-17, r^2= 4.1D-01 6474 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6475 ----- ------------ --------------- ----- ------------ --------------- 6476 11 1.393230 1 Ne dxy 12 -0.901558 1 Ne dxz 6477 14 0.372229 1 Ne dyz 13 0.169550 1 Ne dyy 6478 10 -0.157761 1 Ne dxx 6479 6480 Vector 11 Occ=0.000000D+00 E= 2.644040D+00 6481 MO Center= -3.4D-17, -1.5D-16, 1.4D-16, r^2= 4.1D-01 6482 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6483 ----- ------------ --------------- ----- ------------ --------------- 6484 14 1.509583 1 Ne dyz 12 0.741261 1 Ne dxz 6485 13 -0.218718 1 Ne dyy 11 0.161136 1 Ne dxy 6486 6487 Vector 12 Occ=0.000000D+00 E= 2.644040D+00 6488 MO Center= 6.0D-18, 9.6D-17, 1.3D-18, r^2= 4.1D-01 6489 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6490 ----- ------------ --------------- ----- ------------ --------------- 6491 13 0.873402 1 Ne dyy 10 -0.779610 1 Ne dxx 6492 12 0.325391 1 Ne dxz 14 0.268111 1 Ne dyz 6493 11 -0.251793 1 Ne dxy 6494 6495 Vector 13 Occ=0.000000D+00 E= 2.644040D+00 6496 MO Center= -6.7D-17, 8.8D-17, 1.9D-17, r^2= 4.1D-01 6497 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6498 ----- ------------ --------------- ----- ------------ --------------- 6499 12 1.234255 1 Ne dxz 11 0.982867 1 Ne dxy 6500 14 -0.710872 1 Ne dyz 6501 6502 Vector 14 Occ=0.000000D+00 E= 2.644040D+00 6503 MO Center= -2.6D-17, 2.2D-17, 3.1D-17, r^2= 4.1D-01 6504 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6505 ----- ------------ --------------- ----- ------------ --------------- 6506 15 0.991070 1 Ne dzz 10 -0.590370 1 Ne dxx 6507 13 -0.400700 1 Ne dyy 6508 6509 Vector 15 Occ=0.000000D+00 E= 4.780334D+00 6510 MO Center= -1.6D-17, 1.0D-18, 6.1D-18, r^2= 5.6D-01 6511 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6512 ----- ------------ --------------- ----- ------------ --------------- 6513 3 2.654740 1 Ne s 10 -1.417266 1 Ne dxx 6514 13 -1.417266 1 Ne dyy 15 -1.417266 1 Ne dzz 6515 1 -0.439224 1 Ne s 2 0.389757 1 Ne s 6516 6517 6518 Task times cpu: 0.1s wall: 0.1s 6519 6520 6521 NWChem Input Module 6522 ------------------- 6523 6524 6525 6526 NWChem DFT Module 6527 ----------------- 6528 6529 6530 6531 6532 Summary of "ao basis" -> "ao basis" (cartesian) 6533 ------------------------------------------------------------------------------ 6534 Tag Description Shells Functions and Types 6535 ---------------- ------------------------------ ------ --------------------- 6536 Ne user specified 6 15 3s2p1d 6537 6538 6539 Caching 1-el integrals 6540 6541 General Information 6542 ------------------- 6543 SCF calculation type: DFT 6544 Wavefunction type: closed shell. 6545 No. of atoms : 1 6546 No. of electrons : 10 6547 Alpha electrons : 5 6548 Beta electrons : 5 6549 Charge : 0 6550 Spin multiplicity: 1 6551 Use of symmetry is: off; symmetry adaption is: off 6552 Maximum number of iterations: 30 6553 AO basis - number of functions: 15 6554 number of shells: 6 6555 Convergence on energy requested: 1.00D-06 6556 Convergence on density requested: 1.00D-05 6557 Convergence on gradient requested: 5.00D-04 6558 6559 XC Information 6560 -------------- 6561 Slater Exchange Functional 1.000 local 6562 VWN V Correlation Functional 1.000 local 6563 6564 Grid Information 6565 ---------------- 6566 Grid used for XC integration: medium 6567 Radial quadrature: Mura-Knowles 6568 Angular quadrature: Lebedev. 6569 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 6570 --- ---------- --------- --------- --------- 6571 Ne 0.50 49 3.0 434 6572 Grid pruning is: on 6573 Number of quadrature shells: 49 6574 Spatial weights used: Erf1 6575 6576 Convergence Information 6577 ----------------------- 6578 Convergence aids based upon iterative change in 6579 total energy or number of iterations. 6580 Levelshifting, if invoked, occurs when the 6581 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 6582 DIIS, if invoked, will attempt to extrapolate 6583 using up to (NFOCK): 10 stored Fock matrices. 6584 6585 Damping( 0%) Levelshifting(0.5) DIIS 6586 --------------- ------------------- --------------- 6587 dE on: start ASAP start 6588 dE off: 2 iters 30 iters 30 iters 6589 6590 6591 Screening Tolerance Information 6592 ------------------------------- 6593 Density screening/tol_rho: 1.00D-10 6594 AO Gaussian exp screening on grid/accAOfunc: 14 6595 CD Gaussian exp screening on grid/accCDfunc: 20 6596 XC Gaussian exp screening on grid/accXCfunc: 20 6597 Schwarz screening/accCoul: 1.00D-08 6598 6599 ================================== 6600 === Current Density Functional === 6601 ================================== 6602 6603 1.00000000 PKZB Exchange (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) 6604 6605 Superposition of Atomic Density Guess 6606 ------------------------------------- 6607 6608 Sum of atomic energies: -128.50462544 6609 6610 Non-variational initial energy 6611 ------------------------------ 6612 6613 Total energy = -128.504625 6614 1-e energy = -182.542959 6615 2-e energy = 54.038334 6616 HOMO = -0.852610 6617 LUMO = 1.078259 6618 6619 Time after variat. SCF: 2.1 6620 Time prior to 1st pass: 2.1 6621 6622 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 6623 Record size in doubles = 12289 No. of grid_pts per rec = 3070 6624 Max. records in memory = 3 Max. recs in file = 253312716 6625 6626 6627 Memory utilization after 1st SCF pass: 6628 Heap Space remaining (MW): 13.07 13069003 6629 Stack Space remaining (MW): 13.11 13107024 6630 6631 convergence iter energy DeltaE RMS-Dens Diis-err time 6632 ---------------- ----- ----------------- --------- --------- --------- ------ 6633 d= 0,ls=0.0,diis 1 -128.3647809181 -1.28D+02 1.02D-02 7.24D-02 2.1 6634 d= 0,ls=0.0,diis 2 -128.3642219048 5.59D-04 6.63D-03 3.87D-02 2.1 6635 d= 0,ls=0.0,diis 3 -128.3665853820 -2.36D-03 1.81D-03 5.22D-03 2.1 6636 d= 0,ls=0.0,diis 4 -128.3669605377 -3.75D-04 8.98D-06 1.12D-07 2.2 6637 d= 0,ls=0.0,diis 5 -128.3669605460 -8.31D-09 4.80D-07 3.67D-10 2.2 6638 6639 6640 Total DFT energy = -128.366960546027 6641 One electron energy = -182.204273892756 6642 Coulomb energy = 65.710826127956 6643 Exchange-Corr. energy = -11.873512781227 6644 Nuclear repulsion energy = 0.000000000000 6645 6646 Numeric. integr. density = 9.999999356331 6647 6648 Total iterative time = 0.1s 6649 6650 6651 6652 DFT Final Molecular Orbital Analysis 6653 ------------------------------------ 6654 6655 Vector 1 Occ=2.000000D+00 E=-3.046577D+01 6656 MO Center= 2.2D-18, -1.1D-18, 3.6D-19, r^2= 9.5D-03 6657 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6658 ----- ------------ --------------- ----- ------------ --------------- 6659 1 0.999409 1 Ne s 6660 6661 Vector 2 Occ=2.000000D+00 E=-1.291009D+00 6662 MO Center= -3.3D-17, 4.5D-17, 2.0D-17, r^2= 2.7D-01 6663 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6664 ----- ------------ --------------- ----- ------------ --------------- 6665 2 0.567876 1 Ne s 3 0.522703 1 Ne s 6666 1 -0.259164 1 Ne s 6667 6668 Vector 3 Occ=2.000000D+00 E=-4.330598D-01 6669 MO Center= -1.5D-17, -4.8D-17, 3.9D-17, r^2= 3.6D-01 6670 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6671 ----- ------------ --------------- ----- ------------ --------------- 6672 5 0.772881 1 Ne py 8 0.325436 1 Ne py 6673 6 -0.182625 1 Ne pz 6674 6675 Vector 4 Occ=2.000000D+00 E=-4.330598D-01 6676 MO Center= 1.5D-17, -2.3D-17, -7.6D-17, r^2= 3.6D-01 6677 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6678 ----- ------------ --------------- ----- ------------ --------------- 6679 6 0.716780 1 Ne pz 9 0.301813 1 Ne pz 6680 4 -0.289646 1 Ne px 5 0.204538 1 Ne py 6681 6682 Vector 5 Occ=2.000000D+00 E=-4.330598D-01 6683 MO Center= 5.9D-17, -2.4D-18, -4.5D-17, r^2= 3.6D-01 6684 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6685 ----- ------------ --------------- ----- ------------ --------------- 6686 4 0.739461 1 Ne px 7 0.311364 1 Ne px 6687 6 0.303939 1 Ne pz 6688 6689 Vector 6 Occ=0.000000D+00 E= 8.458596D-01 6690 MO Center= 1.8D-16, 1.3D-16, 4.2D-17, r^2= 1.1D+00 6691 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6692 ----- ------------ --------------- ----- ------------ --------------- 6693 7 0.859982 1 Ne px 4 -0.634184 1 Ne px 6694 8 0.635183 1 Ne py 5 -0.468408 1 Ne py 6695 6696 Vector 7 Occ=0.000000D+00 E= 8.458596D-01 6697 MO Center= -5.1D-16, 5.8D-16, 5.2D-16, r^2= 1.1D+00 6698 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6699 ----- ------------ --------------- ----- ------------ --------------- 6700 8 0.660436 1 Ne py 9 0.633078 1 Ne pz 6701 7 -0.562445 1 Ne px 5 -0.487031 1 Ne py 6702 6 -0.466856 1 Ne pz 4 0.414769 1 Ne px 6703 6704 Vector 8 Occ=0.000000D+00 E= 8.458596D-01 6705 MO Center= -6.8D-17, 1.1D-16, -2.3D-16, r^2= 1.1D+00 6706 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6707 ----- ------------ --------------- ----- ------------ --------------- 6708 9 0.861532 1 Ne pz 6 -0.635327 1 Ne pz 6709 8 -0.560067 1 Ne py 5 0.413015 1 Ne py 6710 7 0.312081 1 Ne px 4 -0.230141 1 Ne px 6711 6712 Vector 9 Occ=0.000000D+00 E= 1.117504D+00 6713 MO Center= 3.2D-16, -8.3D-16, -2.5D-16, r^2= 9.2D-01 6714 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6715 ----- ------------ --------------- ----- ------------ --------------- 6716 3 2.604662 1 Ne s 2 -1.481029 1 Ne s 6717 10 -0.537132 1 Ne dxx 13 -0.537132 1 Ne dyy 6718 15 -0.537132 1 Ne dzz 6719 6720 Vector 10 Occ=0.000000D+00 E= 2.669665D+00 6721 MO Center= 1.9D-17, 3.1D-18, 6.6D-17, r^2= 4.1D-01 6722 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6723 ----- ------------ --------------- ----- ------------ --------------- 6724 14 1.666089 1 Ne dyz 11 0.458356 1 Ne dxy 6725 6726 Vector 11 Occ=0.000000D+00 E= 2.669665D+00 6727 MO Center= 6.4D-17, 4.7D-17, -5.0D-17, r^2= 4.1D-01 6728 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6729 ----- ------------ --------------- ----- ------------ --------------- 6730 12 1.445068 1 Ne dxz 11 -0.885867 1 Ne dxy 6731 14 0.308230 1 Ne dyz 6732 6733 Vector 12 Occ=0.000000D+00 E= 2.669665D+00 6734 MO Center= 6.4D-17, 8.7D-17, 5.4D-17, r^2= 4.1D-01 6735 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6736 ----- ------------ --------------- ----- ------------ --------------- 6737 11 1.363080 1 Ne dxy 12 0.948595 1 Ne dxz 6738 14 -0.309542 1 Ne dyz 13 -0.195124 1 Ne dyy 6739 10 0.187207 1 Ne dxx 6740 6741 Vector 13 Occ=0.000000D+00 E= 2.669665D+00 6742 MO Center= -5.2D-18, -8.3D-18, 3.9D-18, r^2= 4.1D-01 6743 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6744 ----- ------------ --------------- ----- ------------ --------------- 6745 13 0.886678 1 Ne dyy 10 -0.781627 1 Ne dxx 6746 11 0.382858 1 Ne dxy 14 -0.180923 1 Ne dyz 6747 6748 Vector 14 Occ=0.000000D+00 E= 2.669665D+00 6749 MO Center= 4.1D-17, -6.8D-17, 3.5D-17, r^2= 4.1D-01 6750 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6751 ----- ------------ --------------- ----- ------------ --------------- 6752 15 0.994060 1 Ne dzz 10 -0.589026 1 Ne dxx 6753 13 -0.405034 1 Ne dyy 6754 6755 Vector 15 Occ=0.000000D+00 E= 4.842675D+00 6756 MO Center= -1.3D-17, 6.9D-19, 1.1D-17, r^2= 5.6D-01 6757 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6758 ----- ------------ --------------- ----- ------------ --------------- 6759 3 2.667989 1 Ne s 10 -1.419884 1 Ne dxx 6760 13 -1.419884 1 Ne dyy 15 -1.419884 1 Ne dzz 6761 1 -0.439369 1 Ne s 2 0.383222 1 Ne s 6762 6763 6764 Task times cpu: 0.1s wall: 0.1s 6765 6766 6767 NWChem Input Module 6768 ------------------- 6769 6770 6771 6772 NWChem DFT Module 6773 ----------------- 6774 6775 6776 6777 6778 Summary of "ao basis" -> "ao basis" (cartesian) 6779 ------------------------------------------------------------------------------ 6780 Tag Description Shells Functions and Types 6781 ---------------- ------------------------------ ------ --------------------- 6782 Ne user specified 6 15 3s2p1d 6783 6784 6785 Caching 1-el integrals 6786 6787 General Information 6788 ------------------- 6789 SCF calculation type: DFT 6790 Wavefunction type: closed shell. 6791 No. of atoms : 1 6792 No. of electrons : 10 6793 Alpha electrons : 5 6794 Beta electrons : 5 6795 Charge : 0 6796 Spin multiplicity: 1 6797 Use of symmetry is: off; symmetry adaption is: off 6798 Maximum number of iterations: 30 6799 AO basis - number of functions: 15 6800 number of shells: 6 6801 Convergence on energy requested: 1.00D-06 6802 Convergence on density requested: 1.00D-05 6803 Convergence on gradient requested: 5.00D-04 6804 6805 XC Information 6806 -------------- 6807 Slater Exchange Functional 1.000 local 6808 VWN V Correlation Functional 1.000 local 6809 6810 Grid Information 6811 ---------------- 6812 Grid used for XC integration: medium 6813 Radial quadrature: Mura-Knowles 6814 Angular quadrature: Lebedev. 6815 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 6816 --- ---------- --------- --------- --------- 6817 Ne 0.50 49 3.0 434 6818 Grid pruning is: on 6819 Number of quadrature shells: 49 6820 Spatial weights used: Erf1 6821 6822 Convergence Information 6823 ----------------------- 6824 Convergence aids based upon iterative change in 6825 total energy or number of iterations. 6826 Levelshifting, if invoked, occurs when the 6827 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 6828 DIIS, if invoked, will attempt to extrapolate 6829 using up to (NFOCK): 10 stored Fock matrices. 6830 6831 Damping( 0%) Levelshifting(0.5) DIIS 6832 --------------- ------------------- --------------- 6833 dE on: start ASAP start 6834 dE off: 2 iters 30 iters 30 iters 6835 6836 6837 Screening Tolerance Information 6838 ------------------------------- 6839 Density screening/tol_rho: 1.00D-10 6840 AO Gaussian exp screening on grid/accAOfunc: 14 6841 CD Gaussian exp screening on grid/accCDfunc: 20 6842 XC Gaussian exp screening on grid/accXCfunc: 20 6843 Schwarz screening/accCoul: 1.00D-08 6844 6845 ================================== 6846 === Current Density Functional === 6847 ================================== 6848 6849 1.00000000 TPSS Exchange (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) 6850 6851 Superposition of Atomic Density Guess 6852 ------------------------------------- 6853 6854 Sum of atomic energies: -128.50462544 6855 6856 Non-variational initial energy 6857 ------------------------------ 6858 6859 Total energy = -128.504625 6860 1-e energy = -182.542959 6861 2-e energy = 54.038334 6862 HOMO = -0.852610 6863 LUMO = 1.078259 6864 6865 Time after variat. SCF: 2.2 6866 Time prior to 1st pass: 2.2 6867 6868 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 6869 Record size in doubles = 12289 No. of grid_pts per rec = 3070 6870 Max. records in memory = 3 Max. recs in file = 253312716 6871 6872 6873 Memory utilization after 1st SCF pass: 6874 Heap Space remaining (MW): 13.07 13069003 6875 Stack Space remaining (MW): 13.11 13107024 6876 6877 convergence iter energy DeltaE RMS-Dens Diis-err time 6878 ---------------- ----- ----------------- --------- --------- --------- ------ 6879 d= 0,ls=0.0,diis 1 -128.5942484344 -1.29D+02 8.69D-03 4.56D-02 2.2 6880 d= 0,ls=0.0,diis 2 -128.5941302199 1.18D-04 5.21D-03 2.22D-02 2.2 6881 d= 0,ls=0.0,diis 3 -128.5954452317 -1.32D-03 1.53D-03 3.73D-03 2.3 6882 d= 0,ls=0.0,diis 4 -128.5957136746 -2.68D-04 4.87D-06 3.54D-08 2.3 6883 d= 0,ls=0.0,diis 5 -128.5957136771 -2.58D-09 1.45D-07 3.39D-11 2.3 6884 6885 6886 Total DFT energy = -128.595713677139 6887 One electron energy = -182.286012493551 6888 Coulomb energy = 65.805323073793 6889 Exchange-Corr. energy = -12.115024257381 6890 Nuclear repulsion energy = 0.000000000000 6891 6892 Numeric. integr. density = 9.999999364247 6893 6894 Total iterative time = 0.1s 6895 6896 6897 6898 DFT Final Molecular Orbital Analysis 6899 ------------------------------------ 6900 6901 Vector 1 Occ=2.000000D+00 E=-3.065351D+01 6902 MO Center= 1.5D-18, 8.2D-18, -2.5D-19, r^2= 9.5D-03 6903 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6904 ----- ------------ --------------- ----- ------------ --------------- 6905 1 0.999688 1 Ne s 6906 6907 Vector 2 Occ=2.000000D+00 E=-1.312131D+00 6908 MO Center= 1.8D-16, -1.3D-16, 1.0D-17, r^2= 2.7D-01 6909 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6910 ----- ------------ --------------- ----- ------------ --------------- 6911 2 0.569394 1 Ne s 3 0.523553 1 Ne s 6912 1 -0.259248 1 Ne s 6913 6914 Vector 3 Occ=2.000000D+00 E=-4.502490D-01 6915 MO Center= -1.8D-16, -2.6D-17, -7.0D-17, r^2= 3.6D-01 6916 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6917 ----- ------------ --------------- ----- ------------ --------------- 6918 4 0.774064 1 Ne px 7 0.323296 1 Ne px 6919 6 0.205331 1 Ne pz 6920 6921 Vector 4 Occ=2.000000D+00 E=-4.502490D-01 6922 MO Center= -9.1D-17, 3.2D-17, 5.4D-17, r^2= 3.6D-01 6923 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6924 ----- ------------ --------------- ----- ------------ --------------- 6925 6 0.678138 1 Ne pz 5 0.392602 1 Ne py 6926 9 0.283232 1 Ne pz 4 -0.167194 1 Ne px 6927 8 0.163975 1 Ne py 6928 6929 Vector 5 Occ=2.000000D+00 E=-4.502490D-01 6930 MO Center= 3.3D-17, -5.2D-17, 6.7D-17, r^2= 3.6D-01 6931 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6932 ----- ------------ --------------- ----- ------------ --------------- 6933 5 0.697996 1 Ne py 6 -0.374072 1 Ne pz 6934 8 0.291526 1 Ne py 9 -0.156235 1 Ne pz 6935 6936 Vector 6 Occ=0.000000D+00 E= 8.225797D-01 6937 MO Center= 1.5D-15, 9.8D-16, -7.7D-16, r^2= 1.1D+00 6938 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6939 ----- ------------ --------------- ----- ------------ --------------- 6940 7 0.823828 1 Ne px 4 -0.605963 1 Ne px 6941 8 0.535578 1 Ne py 9 -0.434939 1 Ne pz 6942 5 -0.393942 1 Ne py 6 0.319918 1 Ne pz 6943 6944 Vector 7 Occ=0.000000D+00 E= 8.225797D-01 6945 MO Center= -2.3D-17, -3.7D-17, -3.8D-18, r^2= 1.1D+00 6946 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6947 ----- ------------ --------------- ----- ------------ --------------- 6948 9 0.790977 1 Ne pz 8 0.725362 1 Ne py 6949 6 -0.581800 1 Ne pz 5 -0.533537 1 Ne py 6950 6951 Vector 8 Occ=0.000000D+00 E= 8.225797D-01 6952 MO Center= 7.4D-16, -6.6D-16, 5.9D-16, r^2= 1.1D+00 6953 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6954 ----- ------------ --------------- ----- ------------ --------------- 6955 7 0.687824 1 Ne px 8 -0.584563 1 Ne py 6956 9 0.583001 1 Ne pz 4 -0.505927 1 Ne px 6957 5 0.429973 1 Ne py 6 -0.428824 1 Ne pz 6958 6959 Vector 9 Occ=0.000000D+00 E= 1.093201D+00 6960 MO Center= -2.2D-15, -2.5D-16, 3.0D-16, r^2= 9.2D-01 6961 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6962 ----- ------------ --------------- ----- ------------ --------------- 6963 3 2.615578 1 Ne s 2 -1.479080 1 Ne s 6964 10 -0.542739 1 Ne dxx 13 -0.542739 1 Ne dyy 6965 15 -0.542739 1 Ne dzz 6966 6967 Vector 10 Occ=0.000000D+00 E= 2.673807D+00 6968 MO Center= -1.2D-16, -2.1D-16, 6.1D-17, r^2= 4.1D-01 6969 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6970 ----- ------------ --------------- ----- ------------ --------------- 6971 14 1.242655 1 Ne dyz 12 0.556367 1 Ne dxz 6972 10 0.516386 1 Ne dxx 13 -0.495187 1 Ne dyy 6973 11 0.348766 1 Ne dxy 6974 6975 Vector 11 Occ=0.000000D+00 E= 2.673807D+00 6976 MO Center= 3.9D-17, 2.7D-16, 2.4D-16, r^2= 4.1D-01 6977 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6978 ----- ------------ --------------- ----- ------------ --------------- 6979 14 1.085581 1 Ne dyz 10 -0.702104 1 Ne dxx 6980 13 0.626270 1 Ne dyy 11 0.168438 1 Ne dxy 6981 6982 Vector 12 Occ=0.000000D+00 E= 2.673807D+00 6983 MO Center= 1.2D-16, 7.3D-17, -5.4D-17, r^2= 4.1D-01 6984 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6985 ----- ------------ --------------- ----- ------------ --------------- 6986 11 1.227808 1 Ne dxy 12 -1.196722 1 Ne dxz 6987 6988 Vector 13 Occ=0.000000D+00 E= 2.673807D+00 6989 MO Center= 3.4D-17, -4.8D-17, -6.1D-17, r^2= 4.1D-01 6990 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6991 ----- ------------ --------------- ----- ------------ --------------- 6992 11 1.154227 1 Ne dxy 12 1.114938 1 Ne dxz 6993 14 -0.518756 1 Ne dyz 13 0.221510 1 Ne dyy 6994 10 -0.156485 1 Ne dxx 6995 6996 Vector 14 Occ=0.000000D+00 E= 2.673807D+00 6997 MO Center= 4.9D-18, 5.7D-17, -1.6D-18, r^2= 4.1D-01 6998 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6999 ----- ------------ --------------- ----- ------------ --------------- 7000 15 0.994453 1 Ne dzz 13 -0.549362 1 Ne dyy 7001 10 -0.445091 1 Ne dxx 7002 7003 Vector 15 Occ=0.000000D+00 E= 4.832469D+00 7004 MO Center= 5.4D-19, 1.1D-18, 2.5D-17, r^2= 5.6D-01 7005 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7006 ----- ------------ --------------- ----- ------------ --------------- 7007 3 2.657119 1 Ne s 10 -1.417751 1 Ne dxx 7008 13 -1.417751 1 Ne dyy 15 -1.417751 1 Ne dzz 7009 1 -0.438726 1 Ne s 2 0.388473 1 Ne s 7010 7011 7012 Task times cpu: 0.1s wall: 0.1s 7013 7014 7015 NWChem Input Module 7016 ------------------- 7017 7018 7019 7020 NWChem DFT Module 7021 ----------------- 7022 7023 7024 7025 7026 Summary of "ao basis" -> "ao basis" (cartesian) 7027 ------------------------------------------------------------------------------ 7028 Tag Description Shells Functions and Types 7029 ---------------- ------------------------------ ------ --------------------- 7030 Ne user specified 6 15 3s2p1d 7031 7032 7033 Caching 1-el integrals 7034 7035 General Information 7036 ------------------- 7037 SCF calculation type: DFT 7038 Wavefunction type: closed shell. 7039 No. of atoms : 1 7040 No. of electrons : 10 7041 Alpha electrons : 5 7042 Beta electrons : 5 7043 Charge : 0 7044 Spin multiplicity: 1 7045 Use of symmetry is: off; symmetry adaption is: off 7046 Maximum number of iterations: 30 7047 AO basis - number of functions: 15 7048 number of shells: 6 7049 Convergence on energy requested: 1.00D-06 7050 Convergence on density requested: 1.00D-05 7051 Convergence on gradient requested: 5.00D-04 7052 7053 XC Information 7054 -------------- 7055 Slater Exchange Functional 1.000 local 7056 VWN V Correlation Functional 1.000 local 7057 7058 Grid Information 7059 ---------------- 7060 Grid used for XC integration: medium 7061 Radial quadrature: Mura-Knowles 7062 Angular quadrature: Lebedev. 7063 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 7064 --- ---------- --------- --------- --------- 7065 Ne 0.50 49 3.0 434 7066 Grid pruning is: on 7067 Number of quadrature shells: 49 7068 Spatial weights used: Erf1 7069 7070 Convergence Information 7071 ----------------------- 7072 Convergence aids based upon iterative change in 7073 total energy or number of iterations. 7074 Levelshifting, if invoked, occurs when the 7075 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 7076 DIIS, if invoked, will attempt to extrapolate 7077 using up to (NFOCK): 10 stored Fock matrices. 7078 7079 Damping( 0%) Levelshifting(0.5) DIIS 7080 --------------- ------------------- --------------- 7081 dE on: start ASAP start 7082 dE off: 2 iters 30 iters 30 iters 7083 7084 7085 Screening Tolerance Information 7086 ------------------------------- 7087 Density screening/tol_rho: 1.00D-10 7088 AO Gaussian exp screening on grid/accAOfunc: 14 7089 CD Gaussian exp screening on grid/accCDfunc: 20 7090 XC Gaussian exp screening on grid/accXCfunc: 20 7091 Schwarz screening/accCoul: 1.00D-08 7092 7093 ================================== 7094 === Current Density Functional === 7095 ================================== 7096 7097 1.00000000 M05 Exchange (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) 7098 7099 Superposition of Atomic Density Guess 7100 ------------------------------------- 7101 7102 Sum of atomic energies: -128.50462544 7103 7104 Non-variational initial energy 7105 ------------------------------ 7106 7107 Total energy = -128.504625 7108 1-e energy = -182.542959 7109 2-e energy = 54.038334 7110 HOMO = -0.852610 7111 LUMO = 1.078259 7112 7113 Time after variat. SCF: 2.3 7114 Time prior to 1st pass: 2.3 7115 7116 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 7117 Record size in doubles = 12289 No. of grid_pts per rec = 3070 7118 Max. records in memory = 3 Max. recs in file = 253312716 7119 7120 7121 Memory utilization after 1st SCF pass: 7122 Heap Space remaining (MW): 13.07 13069003 7123 Stack Space remaining (MW): 13.11 13107024 7124 7125 convergence iter energy DeltaE RMS-Dens Diis-err time 7126 ---------------- ----- ----------------- --------- --------- --------- ------ 7127 d= 0,ls=0.0,diis 1 -128.5719928382 -1.29D+02 7.08D-03 9.01D-02 2.3 7128 d= 0,ls=0.0,diis 2 -128.5720140752 -2.12D-05 6.04D-03 1.91D-02 2.4 7129 d= 0,ls=0.0,diis 3 -128.5725742121 -5.60D-04 2.66D-03 1.09D-02 2.4 7130 d= 0,ls=0.0,diis 4 -128.5733728545 -7.99D-04 2.42D-05 9.39D-07 2.4 7131 d= 0,ls=0.0,diis 5 -128.5733729247 -7.03D-08 2.53D-07 9.85D-11 2.4 7132 7133 7134 Total DFT energy = -128.573372924732 7135 One electron energy = -182.317532710433 7136 Coulomb energy = 65.838370533545 7137 Exchange-Corr. energy = -12.094210747843 7138 Nuclear repulsion energy = 0.000000000000 7139 7140 Numeric. integr. density = 9.999999370360 7141 7142 Total iterative time = 0.1s 7143 7144 7145 7146 DFT Final Molecular Orbital Analysis 7147 ------------------------------------ 7148 7149 Vector 1 Occ=2.000000D+00 E=-3.031487D+01 7150 MO Center= -1.6D-19, -1.4D-18, 1.9D-19, r^2= 9.5D-03 7151 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7152 ----- ------------ --------------- ----- ------------ --------------- 7153 1 0.999057 1 Ne s 7154 7155 Vector 2 Occ=2.000000D+00 E=-1.256064D+00 7156 MO Center= 6.3D-17, 2.2D-17, -1.2D-17, r^2= 2.7D-01 7157 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7158 ----- ------------ --------------- ----- ------------ --------------- 7159 2 0.568939 1 Ne s 3 0.515801 1 Ne s 7160 1 -0.258880 1 Ne s 7161 7162 Vector 3 Occ=2.000000D+00 E=-4.257990D-01 7163 MO Center= 3.6D-17, 2.6D-17, -1.0D-17, r^2= 3.6D-01 7164 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7165 ----- ------------ --------------- ----- ------------ --------------- 7166 4 0.684588 1 Ne px 5 0.392086 1 Ne py 7167 7 0.284133 1 Ne px 8 0.162732 1 Ne py 7168 7169 Vector 4 Occ=2.000000D+00 E=-4.257990D-01 7170 MO Center= 3.5D-17, 1.0D-17, -4.8D-18, r^2= 3.6D-01 7171 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7172 ----- ------------ --------------- ----- ------------ --------------- 7173 5 0.652836 1 Ne py 4 -0.418172 1 Ne px 7174 8 0.270955 1 Ne py 6 -0.206866 1 Ne pz 7175 7 -0.173559 1 Ne px 7176 7177 Vector 5 Occ=2.000000D+00 E=-4.257990D-01 7178 MO Center= 6.6D-18, -4.6D-17, -3.5D-17, r^2= 3.6D-01 7179 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7180 ----- ------------ --------------- ----- ------------ --------------- 7181 6 0.761313 1 Ne pz 9 0.315977 1 Ne pz 7182 5 0.252843 1 Ne py 7183 7184 Vector 6 Occ=0.000000D+00 E= 8.048259D-01 7185 MO Center= -7.9D-17, -1.8D-18, 1.9D-16, r^2= 1.1D+00 7186 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7187 ----- ------------ --------------- ----- ------------ --------------- 7188 9 1.062294 1 Ne pz 6 -0.779819 1 Ne pz 7189 7190 Vector 7 Occ=0.000000D+00 E= 8.048259D-01 7191 MO Center= -4.4D-16, -7.2D-16, -8.8D-17, r^2= 1.1D+00 7192 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7193 ----- ------------ --------------- ----- ------------ --------------- 7194 8 0.915360 1 Ne py 5 -0.671956 1 Ne py 7195 7 0.544999 1 Ne px 4 -0.400078 1 Ne px 7196 7197 Vector 8 Occ=0.000000D+00 E= 8.048259D-01 7198 MO Center= -3.0D-16, 2.1D-16, -6.2D-17, r^2= 1.1D+00 7199 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7200 ----- ------------ --------------- ----- ------------ --------------- 7201 7 0.915548 1 Ne px 4 -0.672094 1 Ne px 7202 8 -0.557776 1 Ne py 5 0.409457 1 Ne py 7203 7204 Vector 9 Occ=0.000000D+00 E= 1.082211D+00 7205 MO Center= 6.2D-16, 5.5D-16, 5.9D-17, r^2= 9.3D-01 7206 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7207 ----- ------------ --------------- ----- ------------ --------------- 7208 3 2.629253 1 Ne s 2 -1.476865 1 Ne s 7209 10 -0.549940 1 Ne dxx 13 -0.549940 1 Ne dyy 7210 15 -0.549940 1 Ne dzz 7211 7212 Vector 10 Occ=0.000000D+00 E= 2.619239D+00 7213 MO Center= 8.7D-18, -7.4D-17, 6.7D-17, r^2= 4.1D-01 7214 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7215 ----- ------------ --------------- ----- ------------ --------------- 7216 11 0.954885 1 Ne dxy 12 -0.932325 1 Ne dxz 7217 14 0.645160 1 Ne dyz 10 0.487348 1 Ne dxx 7218 13 -0.393849 1 Ne dyy 7219 7220 Vector 11 Occ=0.000000D+00 E= 2.619239D+00 7221 MO Center= -1.9D-17, 7.2D-17, 2.5D-16, r^2= 4.1D-01 7222 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7223 ----- ------------ --------------- ----- ------------ --------------- 7224 14 1.571991 1 Ne dyz 12 0.571945 1 Ne dxz 7225 11 -0.331514 1 Ne dxy 15 0.156086 1 Ne dzz 7226 7227 Vector 12 Occ=0.000000D+00 E= 2.619239D+00 7228 MO Center= 8.8D-17, -3.7D-17, 3.2D-17, r^2= 4.1D-01 7229 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7230 ----- ------------ --------------- ----- ------------ --------------- 7231 13 -0.742838 1 Ne dyy 10 0.735864 1 Ne dxx 7232 11 -0.688120 1 Ne dxy 12 0.541613 1 Ne dxz 7233 14 -0.215506 1 Ne dyz 7234 7235 Vector 13 Occ=0.000000D+00 E= 2.619239D+00 7236 MO Center= 1.9D-17, -1.3D-16, -1.3D-16, r^2= 4.1D-01 7237 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7238 ----- ------------ --------------- ----- ------------ --------------- 7239 11 1.223563 1 Ne dxy 12 1.204595 1 Ne dxz 7240 14 -0.186050 1 Ne dyz 7241 7242 Vector 14 Occ=0.000000D+00 E= 2.619239D+00 7243 MO Center= -5.8D-17, 1.1D-16, 7.2D-17, r^2= 4.1D-01 7244 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7245 ----- ------------ --------------- ----- ------------ --------------- 7246 15 0.982070 1 Ne dzz 13 -0.536113 1 Ne dyy 7247 10 -0.445957 1 Ne dxx 12 -0.243426 1 Ne dxz 7248 14 -0.177638 1 Ne dyz 7249 7250 Vector 15 Occ=0.000000D+00 E= 4.765711D+00 7251 MO Center= 2.0D-17, 1.0D-17, -4.4D-19, r^2= 5.6D-01 7252 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7253 ----- ------------ --------------- ----- ------------ --------------- 7254 3 2.645115 1 Ne s 10 -1.414967 1 Ne dxx 7255 13 -1.414967 1 Ne dyy 15 -1.414967 1 Ne dzz 7256 1 -0.440401 1 Ne s 2 0.397439 1 Ne s 7257 7258 7259 Task times cpu: 0.1s wall: 0.1s 7260 7261 7262 NWChem Input Module 7263 ------------------- 7264 7265 7266 7267 NWChem DFT Module 7268 ----------------- 7269 7270 7271 7272 7273 Summary of "ao basis" -> "ao basis" (cartesian) 7274 ------------------------------------------------------------------------------ 7275 Tag Description Shells Functions and Types 7276 ---------------- ------------------------------ ------ --------------------- 7277 Ne user specified 6 15 3s2p1d 7278 7279 7280 Caching 1-el integrals 7281 7282 General Information 7283 ------------------- 7284 SCF calculation type: DFT 7285 Wavefunction type: closed shell. 7286 No. of atoms : 1 7287 No. of electrons : 10 7288 Alpha electrons : 5 7289 Beta electrons : 5 7290 Charge : 0 7291 Spin multiplicity: 1 7292 Use of symmetry is: off; symmetry adaption is: off 7293 Maximum number of iterations: 30 7294 AO basis - number of functions: 15 7295 number of shells: 6 7296 Convergence on energy requested: 1.00D-06 7297 Convergence on density requested: 1.00D-05 7298 Convergence on gradient requested: 5.00D-04 7299 7300 XC Information 7301 -------------- 7302 Slater Exchange Functional 1.000 local 7303 VWN V Correlation Functional 1.000 local 7304 7305 Grid Information 7306 ---------------- 7307 Grid used for XC integration: medium 7308 Radial quadrature: Mura-Knowles 7309 Angular quadrature: Lebedev. 7310 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 7311 --- ---------- --------- --------- --------- 7312 Ne 0.50 49 3.0 434 7313 Grid pruning is: on 7314 Number of quadrature shells: 49 7315 Spatial weights used: Erf1 7316 7317 Convergence Information 7318 ----------------------- 7319 Convergence aids based upon iterative change in 7320 total energy or number of iterations. 7321 Levelshifting, if invoked, occurs when the 7322 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 7323 DIIS, if invoked, will attempt to extrapolate 7324 using up to (NFOCK): 10 stored Fock matrices. 7325 7326 Damping( 0%) Levelshifting(0.5) DIIS 7327 --------------- ------------------- --------------- 7328 dE on: start ASAP start 7329 dE off: 2 iters 30 iters 30 iters 7330 7331 7332 Screening Tolerance Information 7333 ------------------------------- 7334 Density screening/tol_rho: 1.00D-10 7335 AO Gaussian exp screening on grid/accAOfunc: 14 7336 CD Gaussian exp screening on grid/accCDfunc: 20 7337 XC Gaussian exp screening on grid/accXCfunc: 20 7338 Schwarz screening/accCoul: 1.00D-08 7339 7340 ================================== 7341 === Current Density Functional === 7342 ================================== 7343 7344 1.00000000 M05-2X Exchange (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) 7345 7346 Superposition of Atomic Density Guess 7347 ------------------------------------- 7348 7349 Sum of atomic energies: -128.50462544 7350 7351 Non-variational initial energy 7352 ------------------------------ 7353 7354 Total energy = -128.504625 7355 1-e energy = -182.542959 7356 2-e energy = 54.038334 7357 HOMO = -0.852610 7358 LUMO = 1.078259 7359 7360 Time after variat. SCF: 2.4 7361 Time prior to 1st pass: 2.4 7362 7363 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 7364 Record size in doubles = 12289 No. of grid_pts per rec = 3070 7365 Max. records in memory = 3 Max. recs in file = 253312716 7366 7367 7368 Memory utilization after 1st SCF pass: 7369 Heap Space remaining (MW): 13.07 13069003 7370 Stack Space remaining (MW): 13.11 13107024 7371 7372 convergence iter energy DeltaE RMS-Dens Diis-err time 7373 ---------------- ----- ----------------- --------- --------- --------- ------ 7374 d= 0,ls=0.0,diis 1 -128.4982439113 -1.28D+02 2.61D-02 1.69D-01 2.5 7375 d= 0,ls=0.0,diis 2 -128.4884731816 9.77D-03 1.43D-02 2.93D-01 2.5 7376 d= 0,ls=0.0,diis 3 -128.5080951563 -1.96D-02 1.45D-03 4.22D-03 2.5 7377 d= 0,ls=0.0,diis 4 -128.5083752494 -2.80D-04 4.76D-05 3.14D-06 2.5 7378 d= 0,ls=0.0,diis 5 -128.5083754841 -2.35D-07 1.85D-06 2.53D-09 2.5 7379 7380 7381 Total DFT energy = -128.508375484086 7382 One electron energy = -181.798596012677 7383 Coulomb energy = 65.250600533456 7384 Exchange-Corr. energy = -11.960380004865 7385 Nuclear repulsion energy = 0.000000000000 7386 7387 Numeric. integr. density = 9.999999329688 7388 7389 Total iterative time = 0.1s 7390 7391 7392 7393 DFT Final Molecular Orbital Analysis 7394 ------------------------------------ 7395 7396 Vector 1 Occ=2.000000D+00 E=-3.017647D+01 7397 MO Center= -1.1D-18, -1.2D-18, 2.8D-20, r^2= 9.5D-03 7398 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7399 ----- ------------ --------------- ----- ------------ --------------- 7400 1 0.999847 1 Ne s 7401 7402 Vector 2 Occ=2.000000D+00 E=-1.149128D+00 7403 MO Center= 4.0D-17, -2.6D-17, -6.2D-17, r^2= 2.9D-01 7404 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7405 ----- ------------ --------------- ----- ------------ --------------- 7406 3 0.575574 1 Ne s 2 0.535766 1 Ne s 7407 1 -0.257157 1 Ne s 7408 7409 Vector 3 Occ=2.000000D+00 E=-3.970996D-01 7410 MO Center= -2.5D-17, -1.8D-18, 3.7D-17, r^2= 3.6D-01 7411 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7412 ----- ------------ --------------- ----- ------------ --------------- 7413 4 0.703336 1 Ne px 5 -0.369773 1 Ne py 7414 7 0.304094 1 Ne px 8 -0.159875 1 Ne py 7415 7416 Vector 4 Occ=2.000000D+00 E=-3.970996D-01 7417 MO Center= -1.2D-17, -8.6D-17, 1.2D-16, r^2= 3.6D-01 7418 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7419 ----- ------------ --------------- ----- ------------ --------------- 7420 6 0.771994 1 Ne pz 9 0.333779 1 Ne pz 7421 5 -0.168401 1 Ne py 7422 7423 Vector 5 Occ=2.000000D+00 E=-3.970996D-01 7424 MO Center= 1.6D-17, 1.3D-17, -6.2D-17, r^2= 3.6D-01 7425 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7426 ----- ------------ --------------- ----- ------------ --------------- 7427 5 0.682889 1 Ne py 4 0.360073 1 Ne px 7428 8 0.295254 1 Ne py 6 0.188252 1 Ne pz 7429 7 0.155681 1 Ne px 7430 7431 Vector 6 Occ=0.000000D+00 E= 7.593558D-01 7432 MO Center= -2.3D-16, 5.6D-16, -5.4D-16, r^2= 1.1D+00 7433 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7434 ----- ------------ --------------- ----- ------------ --------------- 7435 8 0.763099 1 Ne py 9 -0.693612 1 Ne pz 7436 5 -0.567496 1 Ne py 6 0.515820 1 Ne pz 7437 7 -0.291954 1 Ne px 4 0.217118 1 Ne px 7438 7439 Vector 7 Occ=0.000000D+00 E= 7.593558D-01 7440 MO Center= -2.3D-17, -5.6D-16, -5.6D-16, r^2= 1.1D+00 7441 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7442 ----- ------------ --------------- ----- ------------ --------------- 7443 9 0.790979 1 Ne pz 8 0.723110 1 Ne py 7444 6 -0.588230 1 Ne pz 5 -0.537757 1 Ne py 7445 7446 Vector 8 Occ=0.000000D+00 E= 7.593558D-01 7447 MO Center= 4.8D-16, 1.1D-16, -8.8D-17, r^2= 1.1D+00 7448 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7449 ----- ------------ --------------- ----- ------------ --------------- 7450 7 1.031164 1 Ne px 4 -0.766849 1 Ne px 7451 8 0.208438 1 Ne py 9 -0.204716 1 Ne pz 7452 5 -0.155010 1 Ne py 6 0.152242 1 Ne pz 7453 7454 Vector 9 Occ=0.000000D+00 E= 1.068516D+00 7455 MO Center= -2.8D-16, -1.6D-16, 1.2D-15, r^2= 9.1D-01 7456 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7457 ----- ------------ --------------- ----- ------------ --------------- 7458 3 2.607385 1 Ne s 2 -1.490707 1 Ne s 7459 10 -0.544774 1 Ne dxx 13 -0.544774 1 Ne dyy 7460 15 -0.544774 1 Ne dzz 7461 7462 Vector 10 Occ=0.000000D+00 E= 2.521698D+00 7463 MO Center= 4.0D-17, -1.3D-16, 1.6D-16, r^2= 4.1D-01 7464 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7465 ----- ------------ --------------- ----- ------------ --------------- 7466 14 1.629920 1 Ne dyz 12 -0.426990 1 Ne dxz 7467 13 -0.214411 1 Ne dyy 7468 7469 Vector 11 Occ=0.000000D+00 E= 2.521698D+00 7470 MO Center= -2.3D-17, 4.2D-18, -9.8D-17, r^2= 4.1D-01 7471 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7472 ----- ------------ --------------- ----- ------------ --------------- 7473 12 1.415907 1 Ne dxz 11 -0.740434 1 Ne dxy 7474 14 0.451493 1 Ne dyz 10 -0.276394 1 Ne dxx 7475 15 0.197230 1 Ne dzz 7476 7477 Vector 12 Occ=0.000000D+00 E= 2.521698D+00 7478 MO Center= 2.0D-16, -1.7D-16, -3.9D-17, r^2= 4.1D-01 7479 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7480 ----- ------------ --------------- ----- ------------ --------------- 7481 11 1.400632 1 Ne dxy 10 -0.535021 1 Ne dxx 7482 12 0.400985 1 Ne dxz 13 0.321095 1 Ne dyy 7483 15 0.213926 1 Ne dzz 7484 7485 Vector 13 Occ=0.000000D+00 E= 2.521698D+00 7486 MO Center= 7.4D-17, 4.4D-17, 7.7D-17, r^2= 4.1D-01 7487 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7488 ----- ------------ --------------- ----- ------------ --------------- 7489 12 0.792061 1 Ne dxz 10 0.786628 1 Ne dxx 7490 11 0.645836 1 Ne dxy 15 -0.542943 1 Ne dzz 7491 13 -0.243685 1 Ne dyy 7492 7493 Vector 14 Occ=0.000000D+00 E= 2.521698D+00 7494 MO Center= -8.8D-18, 1.1D-16, 5.3D-17, r^2= 4.1D-01 7495 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7496 ----- ------------ --------------- ----- ------------ --------------- 7497 13 0.886158 1 Ne dyy 15 -0.776316 1 Ne dzz 7498 14 0.350248 1 Ne dyz 11 -0.229287 1 Ne dxy 7499 12 -0.157286 1 Ne dxz 7500 7501 Vector 15 Occ=0.000000D+00 E= 4.365616D+00 7502 MO Center= -1.2D-18, -1.7D-17, -4.5D-18, r^2= 5.6D-01 7503 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7504 ----- ------------ --------------- ----- ------------ --------------- 7505 3 2.654411 1 Ne s 10 -1.416951 1 Ne dxx 7506 13 -1.416951 1 Ne dyy 15 -1.416951 1 Ne dzz 7507 1 -0.439489 1 Ne s 2 0.391856 1 Ne s 7508 7509 7510 Task times cpu: 0.1s wall: 0.1s 7511 7512 7513 NWChem Input Module 7514 ------------------- 7515 7516 7517 7518 NWChem DFT Module 7519 ----------------- 7520 7521 7522 7523 7524 Summary of "ao basis" -> "ao basis" (cartesian) 7525 ------------------------------------------------------------------------------ 7526 Tag Description Shells Functions and Types 7527 ---------------- ------------------------------ ------ --------------------- 7528 Ne user specified 6 15 3s2p1d 7529 7530 7531 Caching 1-el integrals 7532 7533 General Information 7534 ------------------- 7535 SCF calculation type: DFT 7536 Wavefunction type: closed shell. 7537 No. of atoms : 1 7538 No. of electrons : 10 7539 Alpha electrons : 5 7540 Beta electrons : 5 7541 Charge : 0 7542 Spin multiplicity: 1 7543 Use of symmetry is: off; symmetry adaption is: off 7544 Maximum number of iterations: 30 7545 AO basis - number of functions: 15 7546 number of shells: 6 7547 Convergence on energy requested: 1.00D-06 7548 Convergence on density requested: 1.00D-05 7549 Convergence on gradient requested: 5.00D-04 7550 7551 XC Information 7552 -------------- 7553 Slater Exchange Functional 1.000 local 7554 VWN V Correlation Functional 1.000 local 7555 7556 Grid Information 7557 ---------------- 7558 Grid used for XC integration: medium 7559 Radial quadrature: Mura-Knowles 7560 Angular quadrature: Lebedev. 7561 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 7562 --- ---------- --------- --------- --------- 7563 Ne 0.50 49 3.0 434 7564 Grid pruning is: on 7565 Number of quadrature shells: 49 7566 Spatial weights used: Erf1 7567 7568 Convergence Information 7569 ----------------------- 7570 Convergence aids based upon iterative change in 7571 total energy or number of iterations. 7572 Levelshifting, if invoked, occurs when the 7573 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 7574 DIIS, if invoked, will attempt to extrapolate 7575 using up to (NFOCK): 10 stored Fock matrices. 7576 7577 Damping( 0%) Levelshifting(0.5) DIIS 7578 --------------- ------------------- --------------- 7579 dE on: start ASAP start 7580 dE off: 2 iters 30 iters 30 iters 7581 7582 7583 Screening Tolerance Information 7584 ------------------------------- 7585 Density screening/tol_rho: 1.00D-10 7586 AO Gaussian exp screening on grid/accAOfunc: 14 7587 CD Gaussian exp screening on grid/accCDfunc: 20 7588 XC Gaussian exp screening on grid/accXCfunc: 20 7589 Schwarz screening/accCoul: 1.00D-08 7590 7591 ================================== 7592 === Current Density Functional === 7593 ================================== 7594 7595 1.00000000 M06 Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 7596 7597 Superposition of Atomic Density Guess 7598 ------------------------------------- 7599 7600 Sum of atomic energies: -128.50462544 7601 7602 Non-variational initial energy 7603 ------------------------------ 7604 7605 Total energy = -128.504625 7606 1-e energy = -182.542959 7607 2-e energy = 54.038334 7608 HOMO = -0.852610 7609 LUMO = 1.078259 7610 7611 Time after variat. SCF: 2.6 7612 Time prior to 1st pass: 2.6 7613 7614 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 7615 Record size in doubles = 12289 No. of grid_pts per rec = 3070 7616 Max. records in memory = 3 Max. recs in file = 253312716 7617 7618 7619 Memory utilization after 1st SCF pass: 7620 Heap Space remaining (MW): 13.07 13069003 7621 Stack Space remaining (MW): 13.11 13107024 7622 7623 convergence iter energy DeltaE RMS-Dens Diis-err time 7624 ---------------- ----- ----------------- --------- --------- --------- ------ 7625 d= 0,ls=0.0,diis 1 -125.2128188160 -1.25D+02 4.39D-02 1.23D+00 2.6 7626 d= 0,ls=0.0,diis 2 -125.1734388275 3.94D-02 3.24D-02 1.19D+00 2.6 7627 d= 0,ls=0.0,diis 3 -125.2476519099 -7.42D-02 7.21D-03 7.96D-02 2.6 7628 d= 0,ls=0.0,diis 4 -125.2534651484 -5.81D-03 1.22D-05 4.57D-05 2.6 7629 d= 0,ls=0.0,diis 5 -125.2534648622 2.86D-07 1.68D-04 5.23D-05 2.7 7630 d= 0,ls=0.0,diis 6 -125.2534672470 -2.38D-06 1.28D-06 2.78D-09 2.7 7631 Singularity in Pulay matrix. Error and Fock matrices removed. 7632 d= 0,ls=0.0,diis 7 -125.2534672472 -1.27D-10 4.43D-09 1.60D-14 2.7 7633 7634 7635 Total DFT energy = -125.253467247167 7636 One electron energy = -180.888134399425 7637 Coulomb energy = 64.224495847750 7638 Exchange-Corr. energy = -8.589828695492 7639 Nuclear repulsion energy = 0.000000000000 7640 7641 Numeric. integr. density = 9.999999224382 7642 7643 Total iterative time = 0.1s 7644 7645 7646 7647 DFT Final Molecular Orbital Analysis 7648 ------------------------------------ 7649 7650 Vector 1 Occ=2.000000D+00 E=-2.968124D+01 7651 MO Center= -4.7D-18, -2.8D-18, -2.7D-19, r^2= 9.7D-03 7652 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7653 ----- ------------ --------------- ----- ------------ --------------- 7654 1 0.995423 1 Ne s 7655 7656 Vector 2 Occ=2.000000D+00 E=-1.136144D+00 7657 MO Center= 3.3D-17, -2.8D-17, -3.5D-18, r^2= 2.8D-01 7658 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7659 ----- ------------ --------------- ----- ------------ --------------- 7660 3 0.553913 1 Ne s 2 0.537085 1 Ne s 7661 1 -0.261320 1 Ne s 7662 7663 Vector 3 Occ=2.000000D+00 E=-3.127445D-01 7664 MO Center= -2.5D-17, 3.0D-17, 2.3D-17, r^2= 3.9D-01 7665 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7666 ----- ------------ --------------- ----- ------------ --------------- 7667 6 0.629521 1 Ne pz 4 -0.367127 1 Ne px 7668 9 0.300317 1 Ne pz 5 0.263411 1 Ne py 7669 7 -0.175140 1 Ne px 7670 7671 Vector 4 Occ=2.000000D+00 E=-3.127445D-01 7672 MO Center= 1.9D-18, -4.5D-17, 1.5D-17, r^2= 3.9D-01 7673 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7674 ----- ------------ --------------- ----- ------------ --------------- 7675 4 0.608035 1 Ne px 6 0.437554 1 Ne pz 7676 7 0.290067 1 Ne px 9 0.208738 1 Ne pz 7677 5 -0.198257 1 Ne py 7678 7679 Vector 5 Occ=2.000000D+00 E=-3.127445D-01 7680 MO Center= 4.8D-17, 4.9D-17, 3.8D-17, r^2= 3.9D-01 7681 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7682 ----- ------------ --------------- ----- ------------ --------------- 7683 5 0.701266 1 Ne py 8 0.334543 1 Ne py 7684 4 0.309801 1 Ne px 7685 7686 Vector 6 Occ=0.000000D+00 E= 9.132795D-01 7687 MO Center= -1.6D-16, -9.7D-16, 3.2D-16, r^2= 1.1D+00 7688 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7689 ----- ------------ --------------- ----- ------------ --------------- 7690 8 0.999243 1 Ne py 5 -0.767248 1 Ne py 7691 9 -0.318038 1 Ne pz 6 0.244199 1 Ne pz 7692 7 0.174356 1 Ne px 7693 7694 Vector 7 Occ=0.000000D+00 E= 9.132795D-01 7695 MO Center= 8.8D-16, -3.4D-16, -4.7D-16, r^2= 1.1D+00 7696 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7697 ----- ------------ --------------- ----- ------------ --------------- 7698 7 0.884449 1 Ne px 4 -0.679106 1 Ne px 7699 9 -0.499604 1 Ne pz 6 0.383610 1 Ne pz 7700 8 -0.313339 1 Ne py 5 0.240591 1 Ne py 7701 7702 Vector 8 Occ=0.000000D+00 E= 9.132795D-01 7703 MO Center= 2.9D-16, 1.2D-16, 4.5D-16, r^2= 1.1D+00 7704 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7705 ----- ------------ --------------- ----- ------------ --------------- 7706 9 0.882770 1 Ne pz 6 -0.677817 1 Ne pz 7707 7 0.563370 1 Ne px 4 -0.432572 1 Ne px 7708 8 0.182666 1 Ne py 7709 7710 Vector 9 Occ=0.000000D+00 E= 1.159108D+00 7711 MO Center= -1.1D-15, 1.0D-15, -3.0D-16, r^2= 9.2D-01 7712 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7713 ----- ------------ --------------- ----- ------------ --------------- 7714 3 2.645042 1 Ne s 2 -1.483797 1 Ne s 7715 10 -0.564204 1 Ne dxx 13 -0.564204 1 Ne dyy 7716 15 -0.564204 1 Ne dzz 7717 7718 Vector 10 Occ=0.000000D+00 E= 2.772586D+00 7719 MO Center= 1.6D-16, -1.6D-16, 1.9D-16, r^2= 4.1D-01 7720 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7721 ----- ------------ --------------- ----- ------------ --------------- 7722 14 1.311135 1 Ne dyz 11 0.988694 1 Ne dxy 7723 12 -0.510898 1 Ne dxz 7724 7725 Vector 11 Occ=0.000000D+00 E= 2.772586D+00 7726 MO Center= 8.1D-17, 1.7D-16, -2.5D-17, r^2= 4.1D-01 7727 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7728 ----- ------------ --------------- ----- ------------ --------------- 7729 12 1.058507 1 Ne dxz 14 1.050433 1 Ne dyz 7730 11 -0.867303 1 Ne dxy 7731 7732 Vector 12 Occ=0.000000D+00 E= 2.772586D+00 7733 MO Center= 8.1D-17, 2.9D-17, -7.3D-18, r^2= 4.1D-01 7734 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7735 ----- ------------ --------------- ----- ------------ --------------- 7736 12 1.228373 1 Ne dxz 11 1.071760 1 Ne dxy 7737 13 0.293569 1 Ne dyy 14 -0.276983 1 Ne dyz 7738 10 -0.189101 1 Ne dxx 7739 7740 Vector 13 Occ=0.000000D+00 E= 2.772586D+00 7741 MO Center= -1.3D-16, 9.6D-17, -5.4D-18, r^2= 4.1D-01 7742 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7743 ----- ------------ --------------- ----- ------------ --------------- 7744 13 0.911525 1 Ne dyy 10 -0.678578 1 Ne dxx 7745 12 -0.330965 1 Ne dxz 11 -0.326136 1 Ne dxy 7746 14 0.304756 1 Ne dyz 15 -0.232947 1 Ne dzz 7747 7748 Vector 14 Occ=0.000000D+00 E= 2.772586D+00 7749 MO Center= 5.8D-17, 3.9D-17, -1.8D-17, r^2= 4.1D-01 7750 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7751 ----- ------------ --------------- ----- ------------ --------------- 7752 15 0.964675 1 Ne dzz 10 -0.697362 1 Ne dxx 7753 13 -0.267314 1 Ne dyy 7754 7755 Vector 15 Occ=0.000000D+00 E= 5.024767D+00 7756 MO Center= 5.3D-18, 1.2D-17, 4.5D-18, r^2= 5.5D-01 7757 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7758 ----- ------------ --------------- ----- ------------ --------------- 7759 3 2.621569 1 Ne s 10 -1.409348 1 Ne dxx 7760 13 -1.409348 1 Ne dyy 15 -1.409348 1 Ne dzz 7761 1 -0.447094 1 Ne s 2 0.415320 1 Ne s 7762 7763 7764 Task times cpu: 0.2s wall: 0.2s 7765 7766 7767 NWChem Input Module 7768 ------------------- 7769 7770 7771 7772 NWChem DFT Module 7773 ----------------- 7774 7775 7776 7777 7778 Summary of "ao basis" -> "ao basis" (cartesian) 7779 ------------------------------------------------------------------------------ 7780 Tag Description Shells Functions and Types 7781 ---------------- ------------------------------ ------ --------------------- 7782 Ne user specified 6 15 3s2p1d 7783 7784 7785 Caching 1-el integrals 7786 7787 General Information 7788 ------------------- 7789 SCF calculation type: DFT 7790 Wavefunction type: closed shell. 7791 No. of atoms : 1 7792 No. of electrons : 10 7793 Alpha electrons : 5 7794 Beta electrons : 5 7795 Charge : 0 7796 Spin multiplicity: 1 7797 Use of symmetry is: off; symmetry adaption is: off 7798 Maximum number of iterations: 30 7799 AO basis - number of functions: 15 7800 number of shells: 6 7801 Convergence on energy requested: 1.00D-06 7802 Convergence on density requested: 1.00D-05 7803 Convergence on gradient requested: 5.00D-04 7804 7805 XC Information 7806 -------------- 7807 Slater Exchange Functional 1.000 local 7808 VWN V Correlation Functional 1.000 local 7809 7810 Grid Information 7811 ---------------- 7812 Grid used for XC integration: medium 7813 Radial quadrature: Mura-Knowles 7814 Angular quadrature: Lebedev. 7815 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 7816 --- ---------- --------- --------- --------- 7817 Ne 0.50 49 3.0 434 7818 Grid pruning is: on 7819 Number of quadrature shells: 49 7820 Spatial weights used: Erf1 7821 7822 Convergence Information 7823 ----------------------- 7824 Convergence aids based upon iterative change in 7825 total energy or number of iterations. 7826 Levelshifting, if invoked, occurs when the 7827 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 7828 DIIS, if invoked, will attempt to extrapolate 7829 using up to (NFOCK): 10 stored Fock matrices. 7830 7831 Damping( 0%) Levelshifting(0.5) DIIS 7832 --------------- ------------------- --------------- 7833 dE on: start ASAP start 7834 dE off: 2 iters 30 iters 30 iters 7835 7836 7837 Screening Tolerance Information 7838 ------------------------------- 7839 Density screening/tol_rho: 1.00D-10 7840 AO Gaussian exp screening on grid/accAOfunc: 14 7841 CD Gaussian exp screening on grid/accCDfunc: 20 7842 XC Gaussian exp screening on grid/accXCfunc: 20 7843 Schwarz screening/accCoul: 1.00D-08 7844 7845 ================================== 7846 === Current Density Functional === 7847 ================================== 7848 7849 1.00000000 M06-L Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 7850 7851 Superposition of Atomic Density Guess 7852 ------------------------------------- 7853 7854 Sum of atomic energies: -128.50462544 7855 7856 Non-variational initial energy 7857 ------------------------------ 7858 7859 Total energy = -128.504625 7860 1-e energy = -182.542959 7861 2-e energy = 54.038334 7862 HOMO = -0.852610 7863 LUMO = 1.078259 7864 7865 Time after variat. SCF: 2.7 7866 Time prior to 1st pass: 2.7 7867 7868 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 7869 Record size in doubles = 12289 No. of grid_pts per rec = 3070 7870 Max. records in memory = 3 Max. recs in file = 253312716 7871 7872 7873 Memory utilization after 1st SCF pass: 7874 Heap Space remaining (MW): 13.07 13069003 7875 Stack Space remaining (MW): 13.11 13107024 7876 7877 convergence iter energy DeltaE RMS-Dens Diis-err time 7878 ---------------- ----- ----------------- --------- --------- --------- ------ 7879 d= 0,ls=0.0,diis 1 -128.4914095619 -1.28D+02 4.21D-03 4.76D-02 2.7 7880 d= 0,ls=0.0,diis 2 -128.4917806827 -3.71D-04 3.36D-03 6.26D-03 2.8 7881 d= 0,ls=0.0,diis 3 -128.4920143837 -2.34D-04 1.39D-03 2.88D-03 2.8 7882 d= 0,ls=0.0,diis 4 -128.4922266328 -2.12D-04 1.04D-05 2.04D-07 2.8 7883 d= 0,ls=0.0,diis 5 -128.4922266459 -1.30D-08 2.03D-07 3.47D-11 2.8 7884 7885 7886 Total DFT energy = -128.492226645850 7887 One electron energy = -182.379907571723 7888 Coulomb energy = 65.913139379309 7889 Exchange-Corr. energy = -12.025458453437 7890 Nuclear repulsion energy = 0.000000000000 7891 7892 Numeric. integr. density = 9.999999368847 7893 7894 Total iterative time = 0.1s 7895 7896 7897 7898 DFT Final Molecular Orbital Analysis 7899 ------------------------------------ 7900 7901 Vector 1 Occ=2.000000D+00 E=-3.072169D+01 7902 MO Center= 4.0D-18, 4.3D-18, 1.4D-18, r^2= 9.5D-03 7903 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7904 ----- ------------ --------------- ----- ------------ --------------- 7905 1 0.999370 1 Ne s 7906 7907 Vector 2 Occ=2.000000D+00 E=-1.395698D+00 7908 MO Center= 3.6D-17, -1.7D-17, 1.9D-17, r^2= 2.7D-01 7909 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7910 ----- ------------ --------------- ----- ------------ --------------- 7911 2 0.581374 1 Ne s 3 0.496606 1 Ne s 7912 1 -0.259543 1 Ne s 7913 7914 Vector 3 Occ=2.000000D+00 E=-4.719583D-01 7915 MO Center= 5.3D-17, -1.1D-17, -2.5D-17, r^2= 3.6D-01 7916 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7917 ----- ------------ --------------- ----- ------------ --------------- 7918 4 0.565889 1 Ne px 5 -0.493934 1 Ne py 7919 6 -0.281341 1 Ne pz 7 0.235260 1 Ne px 7920 8 -0.205346 1 Ne py 7921 7922 Vector 4 Occ=2.000000D+00 E=-4.719583D-01 7923 MO Center= -2.4D-17, 2.7D-17, -5.1D-17, r^2= 3.6D-01 7924 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7925 ----- ------------ --------------- ----- ------------ --------------- 7926 6 0.680549 1 Ne pz 5 -0.423361 1 Ne py 7927 9 0.282928 1 Ne pz 8 -0.176006 1 Ne py 7928 7929 Vector 5 Occ=2.000000D+00 E=-4.719583D-01 7930 MO Center= -6.4D-18, 1.4D-18, 1.5D-17, r^2= 3.6D-01 7931 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7932 ----- ------------ --------------- ----- ------------ --------------- 7933 4 0.567584 1 Ne px 5 0.469200 1 Ne py 7934 6 0.317890 1 Ne pz 7 0.235964 1 Ne px 7935 8 0.195063 1 Ne py 7936 7937 Vector 6 Occ=0.000000D+00 E= 8.678918D-01 7938 MO Center= -1.5D-15, 4.1D-16, 4.9D-16, r^2= 1.1D+00 7939 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7940 ----- ------------ --------------- ----- ------------ --------------- 7941 7 0.995417 1 Ne px 4 -0.731109 1 Ne px 7942 9 -0.296709 1 Ne pz 8 -0.276777 1 Ne py 7943 6 0.217926 1 Ne pz 5 0.203286 1 Ne py 7944 7945 Vector 7 Occ=0.000000D+00 E= 8.678918D-01 7946 MO Center= 5.5D-16, 1.4D-15, 6.5D-16, r^2= 1.1D+00 7947 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7948 ----- ------------ --------------- ----- ------------ --------------- 7949 8 0.905925 1 Ne py 5 -0.665379 1 Ne py 7950 9 0.434987 1 Ne pz 7 0.381553 1 Ne px 7951 6 -0.319487 1 Ne pz 4 -0.280241 1 Ne px 7952 7953 Vector 8 Occ=0.000000D+00 E= 8.678918D-01 7954 MO Center= 9.4D-17, -3.4D-16, 6.6D-16, r^2= 1.1D+00 7955 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7956 ----- ------------ --------------- ----- ------------ --------------- 7957 9 0.937148 1 Ne pz 6 -0.688312 1 Ne pz 7958 8 -0.508125 1 Ne py 5 0.373205 1 Ne py 7959 7960 Vector 9 Occ=0.000000D+00 E= 1.100949D+00 7961 MO Center= 7.5D-16, -1.3D-15, -1.6D-15, r^2= 9.3D-01 7962 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7963 ----- ------------ --------------- ----- ------------ --------------- 7964 3 2.634531 1 Ne s 2 -1.471983 1 Ne s 7965 10 -0.550490 1 Ne dxx 13 -0.550490 1 Ne dyy 7966 15 -0.550490 1 Ne dzz 7967 7968 Vector 10 Occ=0.000000D+00 E= 2.713921D+00 7969 MO Center= -8.4D-17, 1.1D-16, -2.5D-16, r^2= 4.1D-01 7970 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7971 ----- ------------ --------------- ----- ------------ --------------- 7972 14 1.448490 1 Ne dyz 12 -0.938079 1 Ne dxz 7973 7974 Vector 11 Occ=0.000000D+00 E= 2.713921D+00 7975 MO Center= 6.6D-17, 2.4D-17, -1.6D-17, r^2= 4.1D-01 7976 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7977 ----- ------------ --------------- ----- ------------ --------------- 7978 11 1.569109 1 Ne dxy 12 -0.355513 1 Ne dxz 7979 10 0.333623 1 Ne dxx 13 -0.260716 1 Ne dyy 7980 14 -0.205727 1 Ne dyz 7981 7982 Vector 12 Occ=0.000000D+00 E= 2.713921D+00 7983 MO Center= 6.6D-17, -4.9D-17, 1.1D-16, r^2= 4.1D-01 7984 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7985 ----- ------------ --------------- ----- ------------ --------------- 7986 12 1.290757 1 Ne dxz 14 0.850075 1 Ne dyz 7987 13 -0.423193 1 Ne dyy 10 0.330793 1 Ne dxx 7988 7989 Vector 13 Occ=0.000000D+00 E= 2.713921D+00 7990 MO Center= 1.5D-16, -1.2D-16, -7.7D-17, r^2= 4.1D-01 7991 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7992 ----- ------------ --------------- ----- ------------ --------------- 7993 10 0.757715 1 Ne dxx 11 -0.720046 1 Ne dxy 7994 13 -0.679848 1 Ne dyy 12 -0.560288 1 Ne dxz 7995 14 -0.287807 1 Ne dyz 7996 7997 Vector 14 Occ=0.000000D+00 E= 2.713921D+00 7998 MO Center= -3.4D-17, -7.2D-17, -1.0D-16, r^2= 4.1D-01 7999 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8000 ----- ------------ --------------- ----- ------------ --------------- 8001 15 0.986882 1 Ne dzz 13 -0.539106 1 Ne dyy 8002 10 -0.447776 1 Ne dxx 14 -0.232576 1 Ne dyz 8003 8004 Vector 15 Occ=0.000000D+00 E= 4.970407D+00 8005 MO Center= 1.2D-18, -3.1D-17, -1.2D-17, r^2= 5.6D-01 8006 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8007 ----- ------------ --------------- ----- ------------ --------------- 8008 3 2.643532 1 Ne s 10 -1.414735 1 Ne dxx 8009 13 -1.414735 1 Ne dyy 15 -1.414735 1 Ne dzz 8010 1 -0.439319 1 Ne s 2 0.397560 1 Ne s 8011 8012 8013 Task times cpu: 0.1s wall: 0.1s 8014 8015 8016 NWChem Input Module 8017 ------------------- 8018 8019 8020 8021 NWChem DFT Module 8022 ----------------- 8023 8024 8025 8026 8027 Summary of "ao basis" -> "ao basis" (cartesian) 8028 ------------------------------------------------------------------------------ 8029 Tag Description Shells Functions and Types 8030 ---------------- ------------------------------ ------ --------------------- 8031 Ne user specified 6 15 3s2p1d 8032 8033 8034 Caching 1-el integrals 8035 8036 General Information 8037 ------------------- 8038 SCF calculation type: DFT 8039 Wavefunction type: closed shell. 8040 No. of atoms : 1 8041 No. of electrons : 10 8042 Alpha electrons : 5 8043 Beta electrons : 5 8044 Charge : 0 8045 Spin multiplicity: 1 8046 Use of symmetry is: off; symmetry adaption is: off 8047 Maximum number of iterations: 30 8048 AO basis - number of functions: 15 8049 number of shells: 6 8050 Convergence on energy requested: 1.00D-06 8051 Convergence on density requested: 1.00D-05 8052 Convergence on gradient requested: 5.00D-04 8053 8054 XC Information 8055 -------------- 8056 Slater Exchange Functional 1.000 local 8057 VWN V Correlation Functional 1.000 local 8058 8059 Grid Information 8060 ---------------- 8061 Grid used for XC integration: medium 8062 Radial quadrature: Mura-Knowles 8063 Angular quadrature: Lebedev. 8064 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 8065 --- ---------- --------- --------- --------- 8066 Ne 0.50 49 3.0 434 8067 Grid pruning is: on 8068 Number of quadrature shells: 49 8069 Spatial weights used: Erf1 8070 8071 Convergence Information 8072 ----------------------- 8073 Convergence aids based upon iterative change in 8074 total energy or number of iterations. 8075 Levelshifting, if invoked, occurs when the 8076 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 8077 DIIS, if invoked, will attempt to extrapolate 8078 using up to (NFOCK): 10 stored Fock matrices. 8079 8080 Damping( 0%) Levelshifting(0.5) DIIS 8081 --------------- ------------------- --------------- 8082 dE on: start ASAP start 8083 dE off: 2 iters 30 iters 30 iters 8084 8085 8086 Screening Tolerance Information 8087 ------------------------------- 8088 Density screening/tol_rho: 1.00D-10 8089 AO Gaussian exp screening on grid/accAOfunc: 14 8090 CD Gaussian exp screening on grid/accCDfunc: 20 8091 XC Gaussian exp screening on grid/accXCfunc: 20 8092 Schwarz screening/accCoul: 1.00D-08 8093 8094 ================================== 8095 === Current Density Functional === 8096 ================================== 8097 8098 0.54000002 Hartree-Fock Exchange 8099 1.00000000 M06-2X Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 8100 8101 Superposition of Atomic Density Guess 8102 ------------------------------------- 8103 8104 Sum of atomic energies: -128.50462544 8105 8106 Non-variational initial energy 8107 ------------------------------ 8108 8109 Total energy = -128.504625 8110 1-e energy = -182.542959 8111 2-e energy = 54.038334 8112 HOMO = -0.852610 8113 LUMO = 1.078259 8114 8115 Time after variat. SCF: 2.9 8116 Time prior to 1st pass: 2.9 8117 8118 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 8119 Record size in doubles = 12289 No. of grid_pts per rec = 3070 8120 Max. records in memory = 3 Max. recs in file = 253312716 8121 8122 8123 Memory utilization after 1st SCF pass: 8124 Heap Space remaining (MW): 13.07 13069003 8125 Stack Space remaining (MW): 13.11 13107024 8126 8127 convergence iter energy DeltaE RMS-Dens Diis-err time 8128 ---------------- ----- ----------------- --------- --------- --------- ------ 8129 d= 0,ls=0.0,diis 1 -128.4906581022 -1.28D+02 7.56D-03 3.26D-02 2.9 8130 d= 0,ls=0.0,diis 2 -128.4913242919 -6.66D-04 3.20D-03 1.30D-02 2.9 8131 d= 0,ls=0.0,diis 3 -128.4922171266 -8.93D-04 4.61D-04 3.49D-04 2.9 8132 d= 0,ls=0.0,diis 4 -128.4922399601 -2.28D-05 1.77D-05 2.66D-07 2.9 8133 d= 0,ls=0.0,diis 5 -128.4922399768 -1.67D-08 2.06D-07 8.05D-11 2.9 8134 8135 8136 Total DFT energy = -128.492239976783 8137 One electron energy = -182.245632940568 8138 Coulomb energy = 65.759254815903 8139 Exchange-Corr. energy = -12.005861852119 8140 Nuclear repulsion energy = 0.000000000000 8141 8142 Numeric. integr. density = 9.999999364515 8143 8144 Total iterative time = 0.1s 8145 8146 8147 8148 DFT Final Molecular Orbital Analysis 8149 ------------------------------------ 8150 8151 Vector 1 Occ=2.000000D+00 E=-3.155175D+01 8152 MO Center= -2.6D-18, 3.5D-18, -4.0D-19, r^2= 9.5D-03 8153 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8154 ----- ------------ --------------- ----- ------------ --------------- 8155 1 0.999937 1 Ne s 8156 8157 Vector 2 Occ=2.000000D+00 E=-1.585928D+00 8158 MO Center= 1.1D-16, -8.8D-17, -3.4D-17, r^2= 2.8D-01 8159 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8160 ----- ------------ --------------- ----- ------------ --------------- 8161 2 0.563907 1 Ne s 3 0.522616 1 Ne s 8162 1 -0.257749 1 Ne s 8163 8164 Vector 3 Occ=2.000000D+00 E=-6.474763D-01 8165 MO Center= -8.0D-17, 7.7D-17, -1.9D-17, r^2= 3.6D-01 8166 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8167 ----- ------------ --------------- ----- ------------ --------------- 8168 4 0.620593 1 Ne px 5 -0.474209 1 Ne py 8169 7 0.259128 1 Ne px 8 -0.198005 1 Ne py 8170 6 -0.178976 1 Ne pz 8171 8172 Vector 4 Occ=2.000000D+00 E=-6.474763D-01 8173 MO Center= 2.8D-19, -3.3D-17, 1.0D-17, r^2= 3.6D-01 8174 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8175 ----- ------------ --------------- ----- ------------ --------------- 8176 5 0.634140 1 Ne py 4 0.405201 1 Ne px 8177 6 -0.275177 1 Ne pz 8 0.264784 1 Ne py 8178 7 0.169191 1 Ne px 8179 8180 Vector 5 Occ=2.000000D+00 E=-6.474763D-01 8181 MO Center= -9.7D-18, 3.8D-17, 6.2D-17, r^2= 3.6D-01 8182 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8183 ----- ------------ --------------- ----- ------------ --------------- 8184 6 0.730950 1 Ne pz 4 0.304498 1 Ne px 8185 9 0.305207 1 Ne pz 8186 8187 Vector 6 Occ=0.000000D+00 E= 9.345646D-01 8188 MO Center= -3.4D-16, 3.3D-16, -4.4D-16, r^2= 1.1D+00 8189 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8190 ----- ------------ --------------- ----- ------------ --------------- 8191 9 0.735731 1 Ne pz 7 0.611743 1 Ne px 8192 6 -0.541119 1 Ne pz 8 -0.489105 1 Ne py 8193 4 -0.449927 1 Ne px 5 0.359729 1 Ne py 8194 8195 Vector 7 Occ=0.000000D+00 E= 9.345646D-01 8196 MO Center= -2.1D-16, -1.8D-17, 1.4D-16, r^2= 1.1D+00 8197 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8198 ----- ------------ --------------- ----- ------------ --------------- 8199 7 0.868683 1 Ne px 4 -0.638902 1 Ne px 8200 9 -0.609313 1 Ne pz 6 0.448140 1 Ne pz 8201 8 0.169943 1 Ne py 8202 8203 Vector 8 Occ=0.000000D+00 E= 9.345646D-01 8204 MO Center= -4.5D-17, 2.7D-17, -1.2D-17, r^2= 1.1D+00 8205 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8206 ----- ------------ --------------- ----- ------------ --------------- 8207 8 0.941620 1 Ne py 5 -0.692547 1 Ne py 8208 9 0.492128 1 Ne pz 6 -0.361952 1 Ne pz 8209 7 0.160978 1 Ne px 8210 8211 Vector 9 Occ=0.000000D+00 E= 1.212648D+00 8212 MO Center= 5.7D-16, -2.5D-16, 3.4D-16, r^2= 9.3D-01 8213 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8214 ----- ------------ --------------- ----- ------------ --------------- 8215 3 2.655121 1 Ne s 2 -1.474459 1 Ne s 8216 10 -0.564736 1 Ne dxx 13 -0.564736 1 Ne dyy 8217 15 -0.564736 1 Ne dzz 8218 8219 Vector 10 Occ=0.000000D+00 E= 2.806269D+00 8220 MO Center= -1.6D-16, -1.8D-17, 5.9D-17, r^2= 4.1D-01 8221 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8222 ----- ------------ --------------- ----- ------------ --------------- 8223 12 1.424514 1 Ne dxz 14 0.719807 1 Ne dyz 8224 11 -0.653030 1 Ne dxy 8225 8226 Vector 11 Occ=0.000000D+00 E= 2.806269D+00 8227 MO Center= -4.9D-18, -4.6D-17, 3.1D-17, r^2= 4.1D-01 8228 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8229 ----- ------------ --------------- ----- ------------ --------------- 8230 14 1.068923 1 Ne dyz 12 -0.774413 1 Ne dxz 8231 13 -0.622855 1 Ne dyy 10 0.404852 1 Ne dxx 8232 11 -0.242757 1 Ne dxy 15 0.218003 1 Ne dzz 8233 8234 Vector 12 Occ=0.000000D+00 E= 2.806269D+00 8235 MO Center= 6.7D-17, 7.8D-18, 2.1D-17, r^2= 4.1D-01 8236 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8237 ----- ------------ --------------- ----- ------------ --------------- 8238 11 1.544551 1 Ne dxy 14 0.630978 1 Ne dyz 8239 12 0.384967 1 Ne dxz 8240 8241 Vector 13 Occ=0.000000D+00 E= 2.806269D+00 8242 MO Center= 1.6D-17, -9.4D-17, -1.2D-16, r^2= 4.1D-01 8243 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8244 ----- ------------ --------------- ----- ------------ --------------- 8245 14 0.968824 1 Ne dyz 13 0.775126 1 Ne dyy 8246 12 -0.446753 1 Ne dxz 15 -0.411066 1 Ne dzz 8247 10 -0.364059 1 Ne dxx 11 -0.239005 1 Ne dxy 8248 8249 Vector 14 Occ=0.000000D+00 E= 2.806269D+00 8250 MO Center= -9.9D-17, -1.1D-17, 6.3D-17, r^2= 4.1D-01 8251 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8252 ----- ------------ --------------- ----- ------------ --------------- 8253 15 -0.872684 1 Ne dzz 10 0.829288 1 Ne dxx 8254 11 0.268065 1 Ne dxy 12 0.152498 1 Ne dxz 8255 8256 Vector 15 Occ=0.000000D+00 E= 4.934136D+00 8257 MO Center= 4.0D-17, -2.6D-17, 1.2D-17, r^2= 5.5D-01 8258 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8259 ----- ------------ --------------- ----- ------------ --------------- 8260 3 2.617792 1 Ne s 10 -1.409126 1 Ne dxx 8261 13 -1.409126 1 Ne dyy 15 -1.409126 1 Ne dzz 8262 1 -0.439092 1 Ne s 2 0.413261 1 Ne s 8263 8264 8265 Task times cpu: 0.1s wall: 0.1s 8266 8267 8268 NWChem Input Module 8269 ------------------- 8270 8271 8272 8273 NWChem DFT Module 8274 ----------------- 8275 8276 8277 8278 8279 Summary of "ao basis" -> "ao basis" (cartesian) 8280 ------------------------------------------------------------------------------ 8281 Tag Description Shells Functions and Types 8282 ---------------- ------------------------------ ------ --------------------- 8283 Ne user specified 6 15 3s2p1d 8284 8285 8286 Caching 1-el integrals 8287 8288 General Information 8289 ------------------- 8290 SCF calculation type: DFT 8291 Wavefunction type: closed shell. 8292 No. of atoms : 1 8293 No. of electrons : 10 8294 Alpha electrons : 5 8295 Beta electrons : 5 8296 Charge : 0 8297 Spin multiplicity: 1 8298 Use of symmetry is: off; symmetry adaption is: off 8299 Maximum number of iterations: 30 8300 AO basis - number of functions: 15 8301 number of shells: 6 8302 Convergence on energy requested: 1.00D-06 8303 Convergence on density requested: 1.00D-05 8304 Convergence on gradient requested: 5.00D-04 8305 8306 XC Information 8307 -------------- 8308 Slater Exchange Functional 1.000 local 8309 VWN V Correlation Functional 1.000 local 8310 8311 Grid Information 8312 ---------------- 8313 Grid used for XC integration: medium 8314 Radial quadrature: Mura-Knowles 8315 Angular quadrature: Lebedev. 8316 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 8317 --- ---------- --------- --------- --------- 8318 Ne 0.50 49 3.0 434 8319 Grid pruning is: on 8320 Number of quadrature shells: 49 8321 Spatial weights used: Erf1 8322 8323 Convergence Information 8324 ----------------------- 8325 Convergence aids based upon iterative change in 8326 total energy or number of iterations. 8327 Levelshifting, if invoked, occurs when the 8328 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 8329 DIIS, if invoked, will attempt to extrapolate 8330 using up to (NFOCK): 10 stored Fock matrices. 8331 8332 Damping( 0%) Levelshifting(0.5) DIIS 8333 --------------- ------------------- --------------- 8334 dE on: start ASAP start 8335 dE off: 2 iters 30 iters 30 iters 8336 8337 8338 Screening Tolerance Information 8339 ------------------------------- 8340 Density screening/tol_rho: 1.00D-10 8341 AO Gaussian exp screening on grid/accAOfunc: 14 8342 CD Gaussian exp screening on grid/accCDfunc: 20 8343 XC Gaussian exp screening on grid/accXCfunc: 20 8344 Schwarz screening/accCoul: 1.00D-08 8345 8346 ================================== 8347 === Current Density Functional === 8348 ================================== 8349 8350 1.00000000 M06-HF Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 8351 8352 Superposition of Atomic Density Guess 8353 ------------------------------------- 8354 8355 Sum of atomic energies: -128.50462544 8356 8357 Non-variational initial energy 8358 ------------------------------ 8359 8360 Total energy = -128.504625 8361 1-e energy = -182.542959 8362 2-e energy = 54.038334 8363 HOMO = -0.852610 8364 LUMO = 1.078259 8365 8366 Time after variat. SCF: 3.0 8367 Time prior to 1st pass: 3.0 8368 8369 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 8370 Record size in doubles = 12289 No. of grid_pts per rec = 3070 8371 Max. records in memory = 3 Max. recs in file = 253312716 8372 8373 8374 Memory utilization after 1st SCF pass: 8375 Heap Space remaining (MW): 13.07 13069003 8376 Stack Space remaining (MW): 13.11 13107024 8377 8378 convergence iter energy DeltaE RMS-Dens Diis-err time 8379 ---------------- ----- ----------------- --------- --------- --------- ------ 8380 d= 0,ls=0.0,diis 1 -116.4111204157 -1.16D+02 1.99D-01 1.13D+01 3.0 8381 d= 0,ls=0.0,diis 2 -114.2139613334 2.20D+00 1.71D-01 4.00D+01 3.0 8382 d= 0,ls=0.0,diis 3 -116.7828430841 -2.57D+00 2.51D-02 1.68D+00 3.0 8383 d= 0,ls=0.0,diis 4 -116.8881818170 -1.05D-01 4.25D-03 6.07D-02 3.1 8384 d= 0,ls=0.0,diis 5 -116.8908871079 -2.71D-03 6.28D-03 2.20D-02 3.1 8385 Resetting Diis 8386 d= 0,ls=0.0,diis 6 -116.8924123344 -1.53D-03 1.16D-04 3.01D-05 3.1 8387 d= 0,ls=0.0,diis 7 -116.8924140704 -1.74D-06 1.94D-04 5.27D-06 3.1 8388 d= 0,ls=0.0,diis 8 -116.8924122613 1.81D-06 1.16D-04 3.74D-05 3.1 8389 d= 0,ls=0.0,diis 9 -116.8924144406 -2.18D-06 7.87D-06 1.10D-07 3.1 8390 d= 0,ls=0.0,diis 10 -116.8924144478 -7.23D-09 2.42D-07 1.12D-10 3.2 8391 8392 8393 Total DFT energy = -116.892414447832 8394 One electron energy = -176.639251228306 8395 Coulomb energy = 59.774909481236 8396 Exchange-Corr. energy = -0.028072700762 8397 Nuclear repulsion energy = 0.000000000000 8398 8399 Numeric. integr. density = 9.999998767886 8400 8401 Total iterative time = 0.2s 8402 8403 8404 8405 DFT Final Molecular Orbital Analysis 8406 ------------------------------------ 8407 8408 Vector 1 Occ=2.000000D+00 E=-2.726503D+01 8409 MO Center= -3.2D-18, -3.5D-18, 2.8D-20, r^2= 1.0D-02 8410 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8411 ----- ------------ --------------- ----- ------------ --------------- 8412 1 0.986992 1 Ne s 8413 8414 Vector 2 Occ=2.000000D+00 E=-5.224284D-01 8415 MO Center= 3.9D-17, -7.7D-18, -2.0D-17, r^2= 3.2D-01 8416 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8417 ----- ------------ --------------- ----- ------------ --------------- 8418 3 0.705034 1 Ne s 2 0.432330 1 Ne s 8419 1 -0.265032 1 Ne s 8420 8421 Vector 3 Occ=2.000000D+00 E= 8.422195D-02 8422 MO Center= 4.8D-17, 2.9D-18, 7.0D-18, r^2= 4.7D-01 8423 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8424 ----- ------------ --------------- ----- ------------ --------------- 8425 5 0.614338 1 Ne py 8 0.411010 1 Ne py 8426 4 0.318958 1 Ne px 7 0.213392 1 Ne px 8427 8428 Vector 4 Occ=2.000000D+00 E= 8.422195D-02 8429 MO Center= 2.4D-17, 2.6D-17, -2.7D-17, r^2= 4.7D-01 8430 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8431 ----- ------------ --------------- ----- ------------ --------------- 8432 4 0.584847 1 Ne px 7 0.391280 1 Ne px 8433 5 -0.327367 1 Ne py 8 -0.219018 1 Ne py 8434 6 -0.189350 1 Ne pz 8435 8436 Vector 5 Occ=2.000000D+00 E= 8.422195D-02 8437 MO Center= 1.1D-17, 1.2D-17, 6.3D-17, r^2= 4.7D-01 8438 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8439 ----- ------------ --------------- ----- ------------ --------------- 8440 6 0.665802 1 Ne pz 9 0.445441 1 Ne pz 8441 4 0.203195 1 Ne px 8442 8443 Vector 6 Occ=0.000000D+00 E= 1.056351D+00 8444 MO Center= 5.7D-17, -2.4D-16, 2.1D-16, r^2= 1.0D+00 8445 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8446 ----- ------------ --------------- ----- ------------ --------------- 8447 8 0.788246 1 Ne py 5 -0.680226 1 Ne py 8448 9 -0.625559 1 Ne pz 6 0.539834 1 Ne pz 8449 7 -0.192143 1 Ne px 4 0.165812 1 Ne px 8450 8451 Vector 7 Occ=0.000000D+00 E= 1.056351D+00 8452 MO Center= -1.1D-16, -1.8D-16, -2.3D-16, r^2= 1.0D+00 8453 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8454 ----- ------------ --------------- ----- ------------ --------------- 8455 9 0.710223 1 Ne pz 8 0.649318 1 Ne py 8456 6 -0.612895 1 Ne pz 5 -0.560337 1 Ne py 8457 7 0.351488 1 Ne px 4 -0.303321 1 Ne px 8458 8459 Vector 8 Occ=0.000000D+00 E= 1.056351D+00 8460 MO Center= -3.9D-16, 2.8D-17, 1.6D-16, r^2= 1.0D+00 8461 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8462 ----- ------------ --------------- ----- ------------ --------------- 8463 7 0.942927 1 Ne px 4 -0.813711 1 Ne px 8464 9 -0.392217 1 Ne pz 6 0.338468 1 Ne pz 8465 8466 Vector 9 Occ=0.000000D+00 E= 1.375720D+00 8467 MO Center= 3.7D-16, 5.3D-16, -3.1D-16, r^2= 8.8D-01 8468 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8469 ----- ------------ --------------- ----- ------------ --------------- 8470 3 2.582021 1 Ne s 2 -1.519474 1 Ne s 8471 10 -0.552376 1 Ne dxx 13 -0.552376 1 Ne dyy 8472 15 -0.552376 1 Ne dzz 8473 8474 Vector 10 Occ=0.000000D+00 E= 2.883619D+00 8475 MO Center= 5.9D-18, -3.1D-16, -8.4D-17, r^2= 4.1D-01 8476 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8477 ----- ------------ --------------- ----- ------------ --------------- 8478 11 1.209814 1 Ne dxy 14 1.115964 1 Ne dyz 8479 12 -0.488235 1 Ne dxz 8480 8481 Vector 11 Occ=0.000000D+00 E= 2.883619D+00 8482 MO Center= 6.5D-17, -1.5D-16, -1.2D-17, r^2= 4.1D-01 8483 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8484 ----- ------------ --------------- ----- ------------ --------------- 8485 10 0.894991 1 Ne dxx 13 -0.795704 1 Ne dyy 8486 12 -0.244234 1 Ne dxz 14 -0.226599 1 Ne dyz 8487 8488 Vector 12 Occ=0.000000D+00 E= 2.883619D+00 8489 MO Center= 1.3D-16, 1.4D-16, -4.0D-17, r^2= 4.1D-01 8490 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8491 ----- ------------ --------------- ----- ------------ --------------- 8492 12 1.264302 1 Ne dxz 14 1.040731 1 Ne dyz 8493 11 -0.468123 1 Ne dxy 10 0.174880 1 Ne dxx 8494 8495 Vector 13 Occ=0.000000D+00 E= 2.883619D+00 8496 MO Center= 7.7D-17, -7.2D-17, -2.6D-17, r^2= 4.1D-01 8497 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8498 ----- ------------ --------------- ----- ------------ --------------- 8499 12 0.953481 1 Ne dxz 11 0.907856 1 Ne dxy 8500 14 -0.729924 1 Ne dyz 15 0.487697 1 Ne dzz 8501 13 -0.315153 1 Ne dyy 10 -0.172545 1 Ne dxx 8502 8503 Vector 14 Occ=0.000000D+00 E= 2.883619D+00 8504 MO Center= -9.4D-17, -1.0D-16, 6.1D-17, r^2= 4.1D-01 8505 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8506 ----- ------------ --------------- ----- ------------ --------------- 8507 15 0.858904 1 Ne dzz 11 -0.701450 1 Ne dxy 8508 13 -0.486592 1 Ne dyy 12 -0.440896 1 Ne dxz 8509 10 -0.372312 1 Ne dxx 14 0.295581 1 Ne dyz 8510 8511 Vector 15 Occ=0.000000D+00 E= 4.892264D+00 8512 MO Center= 5.9D-18, -1.6D-17, -7.8D-18, r^2= 5.5D-01 8513 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8514 ----- ------------ --------------- ----- ------------ --------------- 8515 3 2.647795 1 Ne s 10 -1.413722 1 Ne dxx 8516 13 -1.413722 1 Ne dyy 15 -1.413722 1 Ne dzz 8517 1 -0.462134 1 Ne s 2 0.407566 1 Ne s 8518 8519 8520 Task times cpu: 0.2s wall: 0.2s 8521 8522 8523 NWChem Input Module 8524 ------------------- 8525 8526 8527 8528 NWChem DFT Module 8529 ----------------- 8530 8531 8532 8533 8534 Summary of "ao basis" -> "ao basis" (cartesian) 8535 ------------------------------------------------------------------------------ 8536 Tag Description Shells Functions and Types 8537 ---------------- ------------------------------ ------ --------------------- 8538 Ne user specified 6 15 3s2p1d 8539 8540 8541 Caching 1-el integrals 8542 8543 General Information 8544 ------------------- 8545 SCF calculation type: DFT 8546 Wavefunction type: closed shell. 8547 No. of atoms : 1 8548 No. of electrons : 10 8549 Alpha electrons : 5 8550 Beta electrons : 5 8551 Charge : 0 8552 Spin multiplicity: 1 8553 Use of symmetry is: off; symmetry adaption is: off 8554 Maximum number of iterations: 30 8555 AO basis - number of functions: 15 8556 number of shells: 6 8557 Convergence on energy requested: 1.00D-06 8558 Convergence on density requested: 1.00D-05 8559 Convergence on gradient requested: 5.00D-04 8560 8561 XC Information 8562 -------------- 8563 Slater Exchange Functional 1.000 local 8564 VWN V Correlation Functional 1.000 local 8565 8566 Grid Information 8567 ---------------- 8568 Grid used for XC integration: medium 8569 Radial quadrature: Mura-Knowles 8570 Angular quadrature: Lebedev. 8571 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 8572 --- ---------- --------- --------- --------- 8573 Ne 0.50 49 3.0 434 8574 Grid pruning is: on 8575 Number of quadrature shells: 49 8576 Spatial weights used: Erf1 8577 8578 Convergence Information 8579 ----------------------- 8580 Convergence aids based upon iterative change in 8581 total energy or number of iterations. 8582 Levelshifting, if invoked, occurs when the 8583 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 8584 DIIS, if invoked, will attempt to extrapolate 8585 using up to (NFOCK): 10 stored Fock matrices. 8586 8587 Damping( 0%) Levelshifting(0.5) DIIS 8588 --------------- ------------------- --------------- 8589 dE on: start ASAP start 8590 dE off: 2 iters 30 iters 30 iters 8591 8592 8593 Screening Tolerance Information 8594 ------------------------------- 8595 Density screening/tol_rho: 1.00D-10 8596 AO Gaussian exp screening on grid/accAOfunc: 14 8597 CD Gaussian exp screening on grid/accCDfunc: 20 8598 XC Gaussian exp screening on grid/accXCfunc: 20 8599 Schwarz screening/accCoul: 1.00D-08 8600 8601 ================================== 8602 === Current Density Functional === 8603 ================================== 8604 8605 0.52230000 Hartree-Fock Exchange 8606 1.00000000 M08-HX Exchange (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) 8607 8608 Superposition of Atomic Density Guess 8609 ------------------------------------- 8610 8611 Sum of atomic energies: -128.50462544 8612 8613 Non-variational initial energy 8614 ------------------------------ 8615 8616 Total energy = -128.504625 8617 1-e energy = -182.542959 8618 2-e energy = 54.038334 8619 HOMO = -0.852610 8620 LUMO = 1.078259 8621 8622 Time after variat. SCF: 3.2 8623 Time prior to 1st pass: 3.2 8624 8625 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 8626 Record size in doubles = 12289 No. of grid_pts per rec = 3070 8627 Max. records in memory = 3 Max. recs in file = 253312716 8628 8629 8630 Memory utilization after 1st SCF pass: 8631 Heap Space remaining (MW): 13.07 13069003 8632 Stack Space remaining (MW): 13.11 13107024 8633 8634 convergence iter energy DeltaE RMS-Dens Diis-err time 8635 ---------------- ----- ----------------- --------- --------- --------- ------ 8636 d= 0,ls=0.0,diis 1 -128.6646521035 -1.29D+02 1.53D-02 1.73D-01 3.2 8637 d= 0,ls=0.0,diis 2 -128.6686861627 -4.03D-03 4.75D-03 1.40D-02 3.2 8638 d= 0,ls=0.0,diis 3 -128.6692493190 -5.63D-04 1.93D-03 6.73D-03 3.3 8639 d= 0,ls=0.0,diis 4 -128.6696903360 -4.41D-04 6.71D-05 2.93D-06 3.3 8640 d= 0,ls=0.0,diis 5 -128.6696905253 -1.89D-07 6.34D-07 8.38D-10 3.3 8641 8642 8643 Total DFT energy = -128.669690525344 8644 One electron energy = -182.254439847077 8645 Coulomb energy = 65.765454478351 8646 Exchange-Corr. energy = -12.180705156619 8647 Nuclear repulsion energy = 0.000000000000 8648 8649 Numeric. integr. density = 9.999999378692 8650 8651 Total iterative time = 0.1s 8652 8653 8654 8655 DFT Final Molecular Orbital Analysis 8656 ------------------------------------ 8657 8658 Vector 1 Occ=2.000000D+00 E=-3.153327D+01 8659 MO Center= -6.3D-18, 7.4D-18, 1.5D-18, r^2= 9.5D-03 8660 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8661 ----- ------------ --------------- ----- ------------ --------------- 8662 1 0.998563 1 Ne s 8663 8664 Vector 2 Occ=2.000000D+00 E=-1.536300D+00 8665 MO Center= 1.2D-16, -6.1D-17, -2.4D-17, r^2= 2.8D-01 8666 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8667 ----- ------------ --------------- ----- ------------ --------------- 8668 3 0.576430 1 Ne s 2 0.542274 1 Ne s 8669 1 -0.261328 1 Ne s 8670 8671 Vector 3 Occ=2.000000D+00 E=-6.530443D-01 8672 MO Center= -6.3D-17, -2.5D-17, -4.2D-17, r^2= 3.5D-01 8673 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8674 ----- ------------ --------------- ----- ------------ --------------- 8675 4 0.774559 1 Ne px 7 0.318587 1 Ne px 8676 5 0.214077 1 Ne py 8677 8678 Vector 4 Occ=2.000000D+00 E=-6.530443D-01 8679 MO Center= -1.9D-17, 1.3D-17, 1.2D-16, r^2= 3.5D-01 8680 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8681 ----- ------------ --------------- ----- ------------ --------------- 8682 6 0.787671 1 Ne pz 9 0.323981 1 Ne pz 8683 5 0.160889 1 Ne py 8684 8685 Vector 5 Occ=2.000000D+00 E=-6.530443D-01 8686 MO Center= -3.2D-17, 5.1D-17, -5.2D-17, r^2= 3.5D-01 8687 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8688 ----- ------------ --------------- ----- ------------ --------------- 8689 5 0.758187 1 Ne py 8 0.311854 1 Ne py 8690 4 -0.215338 1 Ne px 6 -0.159198 1 Ne pz 8691 8692 Vector 6 Occ=0.000000D+00 E= 9.040290D-01 8693 MO Center= -8.2D-17, -1.7D-17, -2.2D-17, r^2= 1.1D+00 8694 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8695 ----- ------------ --------------- ----- ------------ --------------- 8696 7 1.070225 1 Ne px 4 -0.783415 1 Ne px 8697 8698 Vector 7 Occ=0.000000D+00 E= 9.040290D-01 8699 MO Center= 1.8D-17, -1.2D-17, -2.5D-16, r^2= 1.1D+00 8700 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8701 ----- ------------ --------------- ----- ------------ --------------- 8702 9 1.071569 1 Ne pz 6 -0.784399 1 Ne pz 8703 8704 Vector 8 Occ=0.000000D+00 E= 9.040290D-01 8705 MO Center= -1.1D-17, -2.5D-16, -1.0D-17, r^2= 1.1D+00 8706 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8707 ----- ------------ --------------- ----- ------------ --------------- 8708 8 1.074425 1 Ne py 5 -0.786490 1 Ne py 8709 8710 Vector 9 Occ=0.000000D+00 E= 1.211443D+00 8711 MO Center= -1.4D-17, 2.4D-16, 3.7D-16, r^2= 9.2D-01 8712 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8713 ----- ------------ --------------- ----- ------------ --------------- 8714 3 2.615109 1 Ne s 2 -1.488010 1 Ne s 8715 10 -0.547884 1 Ne dxx 13 -0.547884 1 Ne dyy 8716 15 -0.547884 1 Ne dzz 8717 8718 Vector 10 Occ=0.000000D+00 E= 2.817504D+00 8719 MO Center= 1.8D-16, 3.0D-17, 7.6D-18, r^2= 4.1D-01 8720 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8721 ----- ------------ --------------- ----- ------------ --------------- 8722 13 0.919399 1 Ne dyy 10 -0.792122 1 Ne dxx 8723 8724 Vector 11 Occ=0.000000D+00 E= 2.817504D+00 8725 MO Center= -1.1D-16, 1.3D-16, -6.1D-17, r^2= 4.1D-01 8726 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8727 ----- ------------ --------------- ----- ------------ --------------- 8728 14 1.374154 1 Ne dyz 11 0.880029 1 Ne dxy 8729 12 -0.313921 1 Ne dxz 15 0.278724 1 Ne dzz 8730 13 -0.176915 1 Ne dyy 8731 8732 Vector 12 Occ=0.000000D+00 E= 2.817504D+00 8733 MO Center= -2.9D-17, -3.1D-17, 2.0D-17, r^2= 4.1D-01 8734 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8735 ----- ------------ --------------- ----- ------------ --------------- 8736 12 1.127506 1 Ne dxz 11 -0.982987 1 Ne dxy 8737 14 0.729618 1 Ne dyz 15 0.269031 1 Ne dzz 8738 10 -0.191503 1 Ne dxx 8739 8740 Vector 13 Occ=0.000000D+00 E= 2.817504D+00 8741 MO Center= -4.0D-17, 1.2D-17, 7.2D-18, r^2= 4.1D-01 8742 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8743 ----- ------------ --------------- ----- ------------ --------------- 8744 15 0.912959 1 Ne dzz 14 -0.628116 1 Ne dyz 8745 10 -0.570515 1 Ne dxx 13 -0.342444 1 Ne dyy 8746 12 -0.223999 1 Ne dxz 8747 8748 Vector 14 Occ=0.000000D+00 E= 2.817504D+00 8749 MO Center= 5.5D-17, -7.0D-17, -1.1D-16, r^2= 4.1D-01 8750 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8751 ----- ------------ --------------- ----- ------------ --------------- 8752 12 1.255345 1 Ne dxz 11 1.117113 1 Ne dxy 8753 14 -0.418799 1 Ne dyz 8754 8755 Vector 15 Occ=0.000000D+00 E= 4.920962D+00 8756 MO Center= 1.6D-17, -9.4D-18, 3.7D-18, r^2= 5.6D-01 8757 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8758 ----- ------------ --------------- ----- ------------ --------------- 8759 3 2.646622 1 Ne s 10 -1.415732 1 Ne dxx 8760 13 -1.415732 1 Ne dyy 15 -1.415732 1 Ne dzz 8761 1 -0.439971 1 Ne s 2 0.393105 1 Ne s 8762 8763 8764 Task times cpu: 0.1s wall: 0.1s 8765 8766 8767 NWChem Input Module 8768 ------------------- 8769 8770 8771 8772 NWChem DFT Module 8773 ----------------- 8774 8775 8776 8777 8778 Summary of "ao basis" -> "ao basis" (cartesian) 8779 ------------------------------------------------------------------------------ 8780 Tag Description Shells Functions and Types 8781 ---------------- ------------------------------ ------ --------------------- 8782 Ne user specified 6 15 3s2p1d 8783 8784 8785 Caching 1-el integrals 8786 8787 General Information 8788 ------------------- 8789 SCF calculation type: DFT 8790 Wavefunction type: closed shell. 8791 No. of atoms : 1 8792 No. of electrons : 10 8793 Alpha electrons : 5 8794 Beta electrons : 5 8795 Charge : 0 8796 Spin multiplicity: 1 8797 Use of symmetry is: off; symmetry adaption is: off 8798 Maximum number of iterations: 30 8799 AO basis - number of functions: 15 8800 number of shells: 6 8801 Convergence on energy requested: 1.00D-06 8802 Convergence on density requested: 1.00D-05 8803 Convergence on gradient requested: 5.00D-04 8804 8805 XC Information 8806 -------------- 8807 Slater Exchange Functional 1.000 local 8808 VWN V Correlation Functional 1.000 local 8809 8810 Grid Information 8811 ---------------- 8812 Grid used for XC integration: medium 8813 Radial quadrature: Mura-Knowles 8814 Angular quadrature: Lebedev. 8815 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 8816 --- ---------- --------- --------- --------- 8817 Ne 0.50 49 3.0 434 8818 Grid pruning is: on 8819 Number of quadrature shells: 49 8820 Spatial weights used: Erf1 8821 8822 Convergence Information 8823 ----------------------- 8824 Convergence aids based upon iterative change in 8825 total energy or number of iterations. 8826 Levelshifting, if invoked, occurs when the 8827 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 8828 DIIS, if invoked, will attempt to extrapolate 8829 using up to (NFOCK): 10 stored Fock matrices. 8830 8831 Damping( 0%) Levelshifting(0.5) DIIS 8832 --------------- ------------------- --------------- 8833 dE on: start ASAP start 8834 dE off: 2 iters 30 iters 30 iters 8835 8836 8837 Screening Tolerance Information 8838 ------------------------------- 8839 Density screening/tol_rho: 1.00D-10 8840 AO Gaussian exp screening on grid/accAOfunc: 14 8841 CD Gaussian exp screening on grid/accCDfunc: 20 8842 XC Gaussian exp screening on grid/accXCfunc: 20 8843 Schwarz screening/accCoul: 1.00D-08 8844 8845 ================================== 8846 === Current Density Functional === 8847 ================================== 8848 8849 0.56790000 Hartree-Fock Exchange 8850 1.00000000 M08-SO Exchange (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) 8851 8852 Superposition of Atomic Density Guess 8853 ------------------------------------- 8854 8855 Sum of atomic energies: -128.50462544 8856 8857 Non-variational initial energy 8858 ------------------------------ 8859 8860 Total energy = -128.504625 8861 1-e energy = -182.542959 8862 2-e energy = 54.038334 8863 HOMO = -0.852610 8864 LUMO = 1.078259 8865 8866 Time after variat. SCF: 3.3 8867 Time prior to 1st pass: 3.3 8868 8869 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 8870 Record size in doubles = 12289 No. of grid_pts per rec = 3070 8871 Max. records in memory = 3 Max. recs in file = 253312716 8872 8873 8874 Memory utilization after 1st SCF pass: 8875 Heap Space remaining (MW): 13.07 13069003 8876 Stack Space remaining (MW): 13.11 13107024 8877 8878 convergence iter energy DeltaE RMS-Dens Diis-err time 8879 ---------------- ----- ----------------- --------- --------- --------- ------ 8880 d= 0,ls=0.0,diis 1 -128.6631959453 -1.29D+02 1.66D-02 1.76D-01 3.4 8881 d= 0,ls=0.0,diis 2 -128.6672678514 -4.07D-03 5.20D-03 1.75D-02 3.4 8882 d= 0,ls=0.0,diis 3 -128.6679414703 -6.74D-04 2.17D-03 8.10D-03 3.4 8883 d= 0,ls=0.0,diis 4 -128.6684776219 -5.36D-04 5.95D-05 1.60D-06 3.4 8884 d= 0,ls=0.0,diis 5 -128.6684777348 -1.13D-07 1.56D-06 5.80D-09 3.4 8885 8886 8887 Total DFT energy = -128.668477734782 8888 One electron energy = -182.242322864521 8889 Coulomb energy = 65.752969029554 8890 Exchange-Corr. energy = -12.179123899815 8891 Nuclear repulsion energy = 0.000000000000 8892 8893 Numeric. integr. density = 9.999999373293 8894 8895 Total iterative time = 0.1s 8896 8897 8898 8899 DFT Final Molecular Orbital Analysis 8900 ------------------------------------ 8901 8902 Vector 1 Occ=2.000000D+00 E=-3.154410D+01 8903 MO Center= 2.7D-20, 4.8D-18, 1.7D-19, r^2= 9.5D-03 8904 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8905 ----- ------------ --------------- ----- ------------ --------------- 8906 1 0.998635 1 Ne s 8907 8908 Vector 2 Occ=2.000000D+00 E=-1.521840D+00 8909 MO Center= 6.2D-17, -4.6D-18, -4.6D-17, r^2= 2.8D-01 8910 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8911 ----- ------------ --------------- ----- ------------ --------------- 8912 3 0.580536 1 Ne s 2 0.545660 1 Ne s 8913 1 -0.262476 1 Ne s 8914 8915 Vector 3 Occ=2.000000D+00 E=-6.488754D-01 8916 MO Center= -1.6D-17, -7.5D-17, 5.4D-17, r^2= 3.6D-01 8917 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8918 ----- ------------ --------------- ----- ------------ --------------- 8919 6 0.790774 1 Ne pz 9 0.327094 1 Ne pz 8920 8921 Vector 4 Occ=2.000000D+00 E=-6.488754D-01 8922 MO Center= -2.3D-17, 2.8D-17, -2.2D-17, r^2= 3.6D-01 8923 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8924 ----- ------------ --------------- ----- ------------ --------------- 8925 5 -0.580313 1 Ne py 4 0.554960 1 Ne px 8926 8 -0.240039 1 Ne py 7 0.229552 1 Ne px 8927 8928 Vector 5 Occ=2.000000D+00 E=-6.488754D-01 8929 MO Center= -5.7D-17, 1.9D-18, -5.7D-17, r^2= 3.6D-01 8930 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8931 ----- ------------ --------------- ----- ------------ --------------- 8932 4 0.570193 1 Ne px 5 0.548028 1 Ne py 8933 7 0.235853 1 Ne px 8 0.226685 1 Ne py 8934 8935 Vector 6 Occ=0.000000D+00 E= 8.905363D-01 8936 MO Center= 4.3D-16, 5.2D-16, 7.2D-18, r^2= 1.1D+00 8937 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8938 ----- ------------ --------------- ----- ------------ --------------- 8939 8 0.811707 1 Ne py 7 0.702102 1 Ne px 8940 5 -0.595230 1 Ne py 4 -0.514856 1 Ne px 8941 8942 Vector 7 Occ=0.000000D+00 E= 8.905363D-01 8943 MO Center= -1.6D-17, 7.1D-17, -1.1D-16, r^2= 1.1D+00 8944 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8945 ----- ------------ --------------- ----- ------------ --------------- 8946 9 0.958138 1 Ne pz 6 -0.702609 1 Ne pz 8947 8 -0.362431 1 Ne py 7 0.327064 1 Ne px 8948 5 0.265773 1 Ne py 4 -0.239838 1 Ne px 8949 8950 Vector 8 Occ=0.000000D+00 E= 8.905363D-01 8951 MO Center= -3.3D-16, 2.0D-16, 2.3D-16, r^2= 1.1D+00 8952 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8953 ----- ------------ --------------- ----- ------------ --------------- 8954 7 0.745947 1 Ne px 8 -0.605087 1 Ne py 8955 4 -0.547008 1 Ne px 9 -0.483516 1 Ne pz 8956 5 0.443714 1 Ne py 6 0.354566 1 Ne pz 8957 8958 Vector 9 Occ=0.000000D+00 E= 1.180925D+00 8959 MO Center= -9.0D-17, -7.9D-16, -1.2D-16, r^2= 9.2D-01 8960 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8961 ----- ------------ --------------- ----- ------------ --------------- 8962 3 2.622966 1 Ne s 2 -1.486163 1 Ne s 8963 10 -0.551653 1 Ne dxx 13 -0.551653 1 Ne dyy 8964 15 -0.551653 1 Ne dzz 8965 8966 Vector 10 Occ=0.000000D+00 E= 2.806519D+00 8967 MO Center= 6.7D-17, 9.0D-17, -1.3D-17, r^2= 4.1D-01 8968 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8969 ----- ------------ --------------- ----- ------------ --------------- 8970 13 0.852087 1 Ne dyy 10 -0.765152 1 Ne dxx 8971 12 0.560955 1 Ne dxz 11 0.177940 1 Ne dxy 8972 8973 Vector 11 Occ=0.000000D+00 E= 2.806519D+00 8974 MO Center= 5.0D-17, -5.6D-17, 2.0D-16, r^2= 4.1D-01 8975 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8976 ----- ------------ --------------- ----- ------------ --------------- 8977 14 1.652494 1 Ne dyz 11 0.325212 1 Ne dxy 8978 12 0.199210 1 Ne dxz 10 0.197459 1 Ne dxx 8979 8980 Vector 12 Occ=0.000000D+00 E= 2.806519D+00 8981 MO Center= -1.5D-16, -3.0D-17, 1.7D-18, r^2= 4.1D-01 8982 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8983 ----- ------------ --------------- ----- ------------ --------------- 8984 12 1.417194 1 Ne dxz 11 -0.914357 1 Ne dxy 8985 10 0.203035 1 Ne dxx 13 -0.186364 1 Ne dyy 8986 8987 Vector 13 Occ=0.000000D+00 E= 2.806519D+00 8988 MO Center= -5.3D-17, -1.4D-16, -6.4D-17, r^2= 4.1D-01 8989 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8990 ----- ------------ --------------- ----- ------------ --------------- 8991 11 1.392563 1 Ne dxy 12 0.761599 1 Ne dxz 8992 14 -0.472943 1 Ne dyz 10 0.290981 1 Ne dxx 8993 15 -0.173105 1 Ne dzz 8994 8995 Vector 14 Occ=0.000000D+00 E= 2.806519D+00 8996 MO Center= -2.3D-17, 2.8D-17, 8.1D-18, r^2= 4.1D-01 8997 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8998 ----- ------------ --------------- ----- ------------ --------------- 8999 15 0.970861 1 Ne dzz 10 -0.499659 1 Ne dxx 9000 13 -0.471202 1 Ne dyy 11 0.295457 1 Ne dxy 9001 12 0.239105 1 Ne dxz 14 0.164349 1 Ne dyz 9002 9003 Vector 15 Occ=0.000000D+00 E= 4.941072D+00 9004 MO Center= 1.5D-18, -1.4D-17, 1.0D-17, r^2= 5.6D-01 9005 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9006 ----- ------------ --------------- ----- ------------ --------------- 9007 3 2.637935 1 Ne s 10 -1.414236 1 Ne dxx 9008 13 -1.414236 1 Ne dyy 15 -1.414236 1 Ne dzz 9009 1 -0.439161 1 Ne s 2 0.395405 1 Ne s 9010 9011 9012 Task times cpu: 0.1s wall: 0.1s 9013 9014 9015 NWChem Input Module 9016 ------------------- 9017 9018 9019 9020 NWChem DFT Module 9021 ----------------- 9022 9023 9024 9025 9026 Summary of "ao basis" -> "ao basis" (cartesian) 9027 ------------------------------------------------------------------------------ 9028 Tag Description Shells Functions and Types 9029 ---------------- ------------------------------ ------ --------------------- 9030 Ne user specified 6 15 3s2p1d 9031 9032 9033 Caching 1-el integrals 9034 9035 General Information 9036 ------------------- 9037 SCF calculation type: DFT 9038 Wavefunction type: closed shell. 9039 No. of atoms : 1 9040 No. of electrons : 10 9041 Alpha electrons : 5 9042 Beta electrons : 5 9043 Charge : 0 9044 Spin multiplicity: 1 9045 Use of symmetry is: off; symmetry adaption is: off 9046 Maximum number of iterations: 30 9047 AO basis - number of functions: 15 9048 number of shells: 6 9049 Convergence on energy requested: 1.00D-06 9050 Convergence on density requested: 1.00D-05 9051 Convergence on gradient requested: 5.00D-04 9052 9053 XC Information 9054 -------------- 9055 Slater Exchange Functional 1.000 local 9056 VWN V Correlation Functional 1.000 local 9057 9058 Grid Information 9059 ---------------- 9060 Grid used for XC integration: medium 9061 Radial quadrature: Mura-Knowles 9062 Angular quadrature: Lebedev. 9063 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 9064 --- ---------- --------- --------- --------- 9065 Ne 0.50 49 3.0 434 9066 Grid pruning is: on 9067 Number of quadrature shells: 49 9068 Spatial weights used: Erf1 9069 9070 Convergence Information 9071 ----------------------- 9072 Convergence aids based upon iterative change in 9073 total energy or number of iterations. 9074 Levelshifting, if invoked, occurs when the 9075 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 9076 DIIS, if invoked, will attempt to extrapolate 9077 using up to (NFOCK): 10 stored Fock matrices. 9078 9079 Damping( 0%) Levelshifting(0.5) DIIS 9080 --------------- ------------------- --------------- 9081 dE on: start ASAP start 9082 dE off: 2 iters 30 iters 30 iters 9083 9084 9085 Screening Tolerance Information 9086 ------------------------------- 9087 Density screening/tol_rho: 1.00D-10 9088 AO Gaussian exp screening on grid/accAOfunc: 14 9089 CD Gaussian exp screening on grid/accCDfunc: 20 9090 XC Gaussian exp screening on grid/accXCfunc: 20 9091 Schwarz screening/accCoul: 1.00D-08 9092 9093 ================================== 9094 === Current Density Functional === 9095 ================================== 9096 9097 1.00000000 M11-L Exchange (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) 9098 9099 Superposition of Atomic Density Guess 9100 ------------------------------------- 9101 9102 Sum of atomic energies: -128.50462544 9103 9104 Non-variational initial energy 9105 ------------------------------ 9106 9107 Total energy = -128.504625 9108 1-e energy = -182.542959 9109 2-e energy = 54.038334 9110 HOMO = -0.852610 9111 LUMO = 1.078259 9112 9113 Time after variat. SCF: 3.5 9114 Time prior to 1st pass: 3.5 9115 9116 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 9117 Record size in doubles = 12289 No. of grid_pts per rec = 3070 9118 Max. records in memory = 3 Max. recs in file = 253312716 9119 9120 9121 Memory utilization after 1st SCF pass: 9122 Heap Space remaining (MW): 13.07 13069003 9123 Stack Space remaining (MW): 13.11 13107024 9124 9125 convergence iter energy DeltaE RMS-Dens Diis-err time 9126 ---------------- ----- ----------------- --------- --------- --------- ------ 9127 d= 0,ls=0.0,diis 1 -128.9240785980 -1.29D+02 9.69D-03 1.59D-01 3.5 9128 d= 0,ls=0.0,diis 2 -128.9293504150 -5.27D-03 4.57D-03 7.49D-03 3.5 9129 d= 0,ls=0.0,diis 3 -128.9291958189 1.55D-04 2.52D-03 9.05D-03 3.5 9130 d= 0,ls=0.0,diis 4 -128.9298847747 -6.89D-04 6.80D-05 7.64D-06 3.6 9131 d= 0,ls=0.0,diis 5 -128.9298853265 -5.52D-07 2.14D-08 8.53D-13 3.6 9132 9133 9134 Total DFT energy = -128.929885326479 9135 One electron energy = -182.425941186376 9136 Coulomb energy = 65.988198740460 9137 Exchange-Corr. energy = -12.492142880563 9138 Nuclear repulsion energy = 0.000000000000 9139 9140 Numeric. integr. density = 9.999999345784 9141 9142 Total iterative time = 0.1s 9143 9144 9145 9146 DFT Final Molecular Orbital Analysis 9147 ------------------------------------ 9148 9149 Vector 1 Occ=2.000000D+00 E=-3.121475D+01 9150 MO Center= 3.3D-18, -6.2D-18, 1.9D-19, r^2= 9.4D-03 9151 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9152 ----- ------------ --------------- ----- ------------ --------------- 9153 1 1.002262 1 Ne s 9154 9155 Vector 2 Occ=2.000000D+00 E=-1.464664D+00 9156 MO Center= -4.8D-18, 6.2D-17, -1.1D-17, r^2= 2.6D-01 9157 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9158 ----- ------------ --------------- ----- ------------ --------------- 9159 2 0.615244 1 Ne s 3 0.465114 1 Ne s 9160 1 -0.259148 1 Ne s 9161 9162 Vector 3 Occ=2.000000D+00 E=-4.980235D-01 9163 MO Center= 5.5D-17, 5.3D-17, -5.1D-17, r^2= 3.6D-01 9164 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9165 ----- ------------ --------------- ----- ------------ --------------- 9166 4 0.584980 1 Ne px 5 -0.443755 1 Ne py 9167 6 -0.311534 1 Ne pz 7 0.249031 1 Ne px 9168 8 -0.188910 1 Ne py 9169 9170 Vector 4 Occ=2.000000D+00 E=-4.980235D-01 9171 MO Center= 1.5D-17, 1.8D-17, 1.2D-17, r^2= 3.6D-01 9172 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9173 ----- ------------ --------------- ----- ------------ --------------- 9174 6 0.575719 1 Ne pz 4 0.493792 1 Ne px 9175 5 0.246762 1 Ne py 9 0.245088 1 Ne pz 9176 7 0.210211 1 Ne px 9177 9178 Vector 5 Occ=2.000000D+00 E=-4.980235D-01 9179 MO Center= -7.0D-17, -1.8D-17, -7.8D-18, r^2= 3.6D-01 9180 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9181 ----- ------------ --------------- ----- ------------ --------------- 9182 5 0.615113 1 Ne py 6 -0.455706 1 Ne pz 9183 8 0.261858 1 Ne py 4 0.223924 1 Ne px 9184 9 -0.193998 1 Ne pz 9185 9186 Vector 6 Occ=0.000000D+00 E= 7.870963D-01 9187 MO Center= 6.7D-16, 3.5D-16, 5.5D-17, r^2= 1.1D+00 9188 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9189 ----- ------------ --------------- ----- ------------ --------------- 9190 7 0.969635 1 Ne px 4 -0.717536 1 Ne px 9191 8 0.459439 1 Ne py 5 -0.339988 1 Ne py 9192 9193 Vector 7 Occ=0.000000D+00 E= 7.870963D-01 9194 MO Center= -6.5D-16, 1.2D-15, -8.2D-16, r^2= 1.1D+00 9195 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9196 ----- ------------ --------------- ----- ------------ --------------- 9197 8 0.830247 1 Ne py 5 -0.614388 1 Ne py 9198 9 -0.549872 1 Ne pz 6 0.406909 1 Ne pz 9199 7 -0.399661 1 Ne px 4 0.295752 1 Ne px 9200 9201 Vector 8 Occ=0.000000D+00 E= 7.870963D-01 9202 MO Center= -2.4D-16, 5.0D-16, 9.3D-16, r^2= 1.1D+00 9203 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9204 ----- ------------ --------------- ----- ------------ --------------- 9205 9 0.921367 1 Ne pz 6 -0.681818 1 Ne pz 9206 8 0.501003 1 Ne py 5 -0.370746 1 Ne py 9207 7 -0.226886 1 Ne px 4 0.167897 1 Ne px 9208 9209 Vector 9 Occ=0.000000D+00 E= 1.017660D+00 9210 MO Center= 1.5D-16, -2.0D-15, -1.9D-16, r^2= 9.4D-01 9211 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9212 ----- ------------ --------------- ----- ------------ --------------- 9213 3 2.655263 1 Ne s 2 -1.457976 1 Ne s 9214 10 -0.556106 1 Ne dxx 13 -0.556106 1 Ne dyy 9215 15 -0.556106 1 Ne dzz 9216 9217 Vector 10 Occ=0.000000D+00 E= 2.700242D+00 9218 MO Center= -3.2D-17, -7.1D-18, -1.2D-17, r^2= 4.1D-01 9219 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9220 ----- ------------ --------------- ----- ------------ --------------- 9221 14 0.948493 1 Ne dyz 11 0.855429 1 Ne dxy 9222 12 -0.576447 1 Ne dxz 13 0.516904 1 Ne dyy 9223 10 -0.500704 1 Ne dxx 9224 9225 Vector 11 Occ=0.000000D+00 E= 2.700242D+00 9226 MO Center= 2.6D-16, 1.7D-16, -1.4D-16, r^2= 4.1D-01 9227 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9228 ----- ------------ --------------- ----- ------------ --------------- 9229 12 1.183545 1 Ne dxz 14 0.865241 1 Ne dyz 9230 11 -0.765478 1 Ne dxy 10 -0.275349 1 Ne dxx 9231 13 0.234074 1 Ne dyy 9232 9233 Vector 12 Occ=0.000000D+00 E= 2.700242D+00 9234 MO Center= 2.7D-17, -4.1D-17, 2.0D-17, r^2= 4.1D-01 9235 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9236 ----- ------------ --------------- ----- ------------ --------------- 9237 14 0.843032 1 Ne dyz 13 -0.739891 1 Ne dyy 9238 11 0.717100 1 Ne dxy 10 0.448649 1 Ne dxx 9239 12 0.328593 1 Ne dxz 15 0.291242 1 Ne dzz 9240 9241 Vector 13 Occ=0.000000D+00 E= 2.700242D+00 9242 MO Center= 5.0D-17, -1.4D-16, -1.6D-17, r^2= 4.1D-01 9243 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9244 ----- ------------ --------------- ----- ------------ --------------- 9245 11 1.079678 1 Ne dxy 12 1.075004 1 Ne dxz 9246 14 -0.678926 1 Ne dyz 13 0.259136 1 Ne dyy 9247 15 -0.193338 1 Ne dzz 9248 9249 Vector 14 Occ=0.000000D+00 E= 2.700242D+00 9250 MO Center= 5.9D-17, 3.7D-17, -1.4D-16, r^2= 4.1D-01 9251 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9252 ----- ------------ --------------- ----- ------------ --------------- 9253 15 0.935859 1 Ne dzz 10 -0.684006 1 Ne dxx 9254 14 -0.424353 1 Ne dyz 13 -0.251854 1 Ne dyy 9255 9256 Vector 15 Occ=0.000000D+00 E= 4.947345D+00 9257 MO Center= -7.8D-18, -2.7D-17, -4.4D-17, r^2= 5.5D-01 9258 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9259 ----- ------------ --------------- ----- ------------ --------------- 9260 3 2.628447 1 Ne s 10 -1.412523 1 Ne dxx 9261 13 -1.412523 1 Ne dyy 15 -1.412523 1 Ne dzz 9262 1 -0.432866 1 Ne s 2 0.398244 1 Ne s 9263 9264 9265 Task times cpu: 0.1s wall: 0.1s 9266 9267 9268 NWChem Input Module 9269 ------------------- 9270 9271 9272 9273 NWChem DFT Module 9274 ----------------- 9275 9276 9277 9278 9279 Summary of "ao basis" -> "ao basis" (cartesian) 9280 ------------------------------------------------------------------------------ 9281 Tag Description Shells Functions and Types 9282 ---------------- ------------------------------ ------ --------------------- 9283 Ne user specified 6 15 3s2p1d 9284 9285 9286 int_init: cando_txs set to always be F 9287 Caching 1-el integrals 9288 9289 General Information 9290 ------------------- 9291 SCF calculation type: DFT 9292 Wavefunction type: closed shell. 9293 No. of atoms : 1 9294 No. of electrons : 10 9295 Alpha electrons : 5 9296 Beta electrons : 5 9297 Charge : 0 9298 Spin multiplicity: 1 9299 Use of symmetry is: off; symmetry adaption is: off 9300 Maximum number of iterations: 30 9301 This is a Direct SCF calculation. 9302 AO basis - number of functions: 15 9303 number of shells: 6 9304 Convergence on energy requested: 1.00D-06 9305 Convergence on density requested: 1.00D-05 9306 Convergence on gradient requested: 5.00D-04 9307 9308 XC Information 9309 -------------- 9310 Slater Exchange Functional 1.000 local 9311 VWN V Correlation Functional 1.000 local 9312 9313 Range-Separation Parameters 9314 --------------------------- 9315 Alpha : 0.43 9316 Beta : 0.57 9317 Gamma : 0.25 9318 Short-Range HF : F 9319 9320 Grid Information 9321 ---------------- 9322 Grid used for XC integration: medium 9323 Radial quadrature: Mura-Knowles 9324 Angular quadrature: Lebedev. 9325 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 9326 --- ---------- --------- --------- --------- 9327 Ne 0.50 49 3.0 434 9328 Grid pruning is: on 9329 Number of quadrature shells: 49 9330 Spatial weights used: Erf1 9331 9332 Convergence Information 9333 ----------------------- 9334 Convergence aids based upon iterative change in 9335 total energy or number of iterations. 9336 Levelshifting, if invoked, occurs when the 9337 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 9338 DIIS, if invoked, will attempt to extrapolate 9339 using up to (NFOCK): 10 stored Fock matrices. 9340 9341 Damping( 0%) Levelshifting(0.5) DIIS 9342 --------------- ------------------- --------------- 9343 dE on: start ASAP start 9344 dE off: 2 iters 30 iters 30 iters 9345 9346 9347 Screening Tolerance Information 9348 ------------------------------- 9349 Density screening/tol_rho: 1.00D-10 9350 AO Gaussian exp screening on grid/accAOfunc: 14 9351 CD Gaussian exp screening on grid/accCDfunc: 20 9352 XC Gaussian exp screening on grid/accXCfunc: 20 9353 Schwarz screening/accCoul: 1.00D-08 9354 9355 ================================== 9356 === Current Density Functional === 9357 ================================== 9358 9359 1.00000000 Hartree-Fock Exchange 9360 1.00000000 M11 Exchange (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) 9361 9362 Range-Separation Parameters 9363 --------------------------- 9364 Alpha : 0.43 9365 Beta : 0.57 9366 Gamma : 0.25 9367 Short-Range HF : F 9368 9369 Superposition of Atomic Density Guess 9370 ------------------------------------- 9371 9372 Sum of atomic energies: -128.50462544 9373 9374 Non-variational initial energy 9375 ------------------------------ 9376 9377 Total energy = -128.504625 9378 1-e energy = -182.542959 9379 2-e energy = 54.038334 9380 HOMO = -0.852610 9381 LUMO = 1.078259 9382 9383 Time after variat. SCF: 3.6 9384 Time prior to 1st pass: 3.6 9385 9386 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 9387 Record size in doubles = 12289 No. of grid_pts per rec = 3070 9388 Max. records in memory = 3 Max. recs in file = 253312716 9389 9390 9391 Memory utilization after 1st SCF pass: 9392 Heap Space remaining (MW): 13.07 13069846 9393 Stack Space remaining (MW): 13.11 13107024 9394 9395 convergence iter energy DeltaE RMS-Dens Diis-err time 9396 ---------------- ----- ----------------- --------- --------- --------- ------ 9397 d= 0,ls=0.0,diis 1 -128.5378717781 -1.29D+02 1.57D-02 1.43D-01 3.6 9398 d= 0,ls=0.0,diis 2 -128.5415984794 -3.73D-03 4.98D-03 2.01D-02 3.6 9399 d= 0,ls=0.0,diis 3 -128.5426147204 -1.02D-03 1.80D-03 5.37D-03 3.7 9400 d= 0,ls=0.0,diis 4 -128.5429712931 -3.57D-04 7.08D-05 1.33D-06 3.7 9401 d= 0,ls=0.0,diis 5 -128.5429714146 -1.22D-07 2.64D-06 1.58D-08 3.7 9402 9403 9404 Total DFT energy = -128.542971414589 9405 One electron energy = -182.186178333560 9406 Coulomb energy = 65.689081882475 9407 Exchange-Corr. energy = -12.045874963503 9408 Nuclear repulsion energy = 0.000000000000 9409 9410 Numeric. integr. density = 9.999999367765 9411 9412 Total iterative time = 0.1s 9413 9414 9415 9416 DFT Final Molecular Orbital Analysis 9417 ------------------------------------ 9418 9419 Vector 1 Occ=2.000000D+00 E=-3.126781D+01 9420 MO Center= -5.8D-19, -1.8D-18, 3.9D-19, r^2= 9.5D-03 9421 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9422 ----- ------------ --------------- ----- ------------ --------------- 9423 1 0.998953 1 Ne s 9424 9425 Vector 2 Occ=2.000000D+00 E=-1.523316D+00 9426 MO Center= -8.6D-18, 1.5D-17, -7.7D-17, r^2= 2.8D-01 9427 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9428 ----- ------------ --------------- ----- ------------ --------------- 9429 3 0.575795 1 Ne s 2 0.544972 1 Ne s 9430 1 -0.261213 1 Ne s 9431 9432 Vector 3 Occ=2.000000D+00 E=-6.630030D-01 9433 MO Center= 1.0D-17, 7.2D-17, 4.2D-17, r^2= 3.6D-01 9434 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9435 ----- ------------ --------------- ----- ------------ --------------- 9436 6 0.527737 1 Ne pz 5 0.523164 1 Ne py 9437 4 0.301545 1 Ne px 9 0.219557 1 Ne pz 9438 8 0.217655 1 Ne py 9439 9440 Vector 4 Occ=2.000000D+00 E=-6.630030D-01 9441 MO Center= 1.5D-17, -7.1D-17, 6.0D-17, r^2= 3.6D-01 9442 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9443 ----- ------------ --------------- ----- ------------ --------------- 9444 5 0.602722 1 Ne py 6 -0.501818 1 Ne pz 9445 8 0.250754 1 Ne py 9 -0.208775 1 Ne pz 9446 4 -0.167453 1 Ne px 9447 9448 Vector 5 Occ=2.000000D+00 E=-6.630030D-01 9449 MO Center= -4.3D-17, 6.3D-18, -2.2D-18, r^2= 3.6D-01 9450 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9451 ----- ------------ --------------- ----- ------------ --------------- 9452 4 0.723993 1 Ne px 6 -0.335870 1 Ne pz 9453 7 0.301207 1 Ne px 9454 9455 Vector 6 Occ=0.000000D+00 E= 9.492355D-01 9456 MO Center= 5.3D-18, 1.4D-16, 8.7D-17, r^2= 1.1D+00 9457 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9458 ----- ------------ --------------- ----- ------------ --------------- 9459 8 0.979207 1 Ne py 5 -0.719367 1 Ne py 9460 9 0.399458 1 Ne pz 6 -0.293459 1 Ne pz 9461 7 0.192252 1 Ne px 9462 9463 Vector 7 Occ=0.000000D+00 E= 9.492355D-01 9464 MO Center= -2.7D-16, 7.0D-17, -4.6D-17, r^2= 1.1D+00 9465 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9466 ----- ------------ --------------- ----- ------------ --------------- 9467 7 1.037692 1 Ne px 4 -0.762333 1 Ne px 9468 8 -0.252977 1 Ne py 5 0.185848 1 Ne py 9469 9470 Vector 8 Occ=0.000000D+00 E= 9.492355D-01 9471 MO Center= 2.1D-17, -1.8D-17, 1.0D-16, r^2= 1.1D+00 9472 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9473 ----- ------------ --------------- ----- ------------ --------------- 9474 9 0.990574 1 Ne pz 6 -0.727718 1 Ne pz 9475 8 -0.364047 1 Ne py 5 0.267444 1 Ne py 9476 7 -0.203978 1 Ne px 9477 9478 Vector 9 Occ=0.000000D+00 E= 1.234635D+00 9479 MO Center= 2.3D-16, -1.8D-16, 7.3D-17, r^2= 9.2D-01 9480 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9481 ----- ------------ --------------- ----- ------------ --------------- 9482 3 2.619200 1 Ne s 2 -1.486723 1 Ne s 9483 10 -0.549633 1 Ne dxx 13 -0.549633 1 Ne dyy 9484 15 -0.549633 1 Ne dzz 9485 9486 Vector 10 Occ=0.000000D+00 E= 2.831805D+00 9487 MO Center= 1.2D-17, -3.4D-17, 6.0D-17, r^2= 4.1D-01 9488 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9489 ----- ------------ --------------- ----- ------------ --------------- 9490 12 0.954180 1 Ne dxz 11 -0.668067 1 Ne dxy 9491 10 0.659335 1 Ne dxx 14 -0.556015 1 Ne dyz 9492 15 -0.416134 1 Ne dzz 13 -0.243201 1 Ne dyy 9493 9494 Vector 11 Occ=0.000000D+00 E= 2.831805D+00 9495 MO Center= -1.2D-16, 3.1D-18, 4.4D-17, r^2= 4.1D-01 9496 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9497 ----- ------------ --------------- ----- ------------ --------------- 9498 12 1.138818 1 Ne dxz 10 -0.674351 1 Ne dxx 9499 15 0.545290 1 Ne dzz 11 -0.394404 1 Ne dxy 9500 9501 Vector 12 Occ=0.000000D+00 E= 2.831805D+00 9502 MO Center= -4.7D-17, 1.0D-16, -1.3D-16, r^2= 4.1D-01 9503 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9504 ----- ------------ --------------- ----- ------------ --------------- 9505 14 -0.864721 1 Ne dyz 13 0.851570 1 Ne dyy 9506 15 -0.550665 1 Ne dzz 10 -0.300905 1 Ne dxx 9507 9508 Vector 13 Occ=0.000000D+00 E= 2.831805D+00 9509 MO Center= 1.0D-16, -7.3D-19, 2.3D-17, r^2= 4.1D-01 9510 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9511 ----- ------------ --------------- ----- ------------ --------------- 9512 11 1.385705 1 Ne dxy 12 0.871944 1 Ne dxz 9513 14 0.420962 1 Ne dyz 15 -0.214384 1 Ne dzz 9514 9515 Vector 14 Occ=0.000000D+00 E= 2.831805D+00 9516 MO Center= -1.2D-17, 7.1D-17, 1.5D-17, r^2= 4.1D-01 9517 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9518 ----- ------------ --------------- ----- ------------ --------------- 9519 14 1.325085 1 Ne dyz 11 -0.683767 1 Ne dxy 9520 13 0.439966 1 Ne dyy 15 -0.424616 1 Ne dzz 9521 12 0.168535 1 Ne dxz 9522 9523 Vector 15 Occ=0.000000D+00 E= 4.948441D+00 9524 MO Center= -1.5D-17, 1.6D-17, 1.8D-18, r^2= 5.6D-01 9525 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9526 ----- ------------ --------------- ----- ------------ --------------- 9527 3 2.642710 1 Ne s 10 -1.415045 1 Ne dxx 9528 13 -1.415045 1 Ne dyy 15 -1.415045 1 Ne dzz 9529 1 -0.439182 1 Ne s 2 0.394258 1 Ne s 9530 9531 9532 Task times cpu: 0.1s wall: 0.1s 9533 9534 9535 NWChem Input Module 9536 ------------------- 9537 9538 9539 9540 NWChem DFT Module 9541 ----------------- 9542 9543 9544 9545 9546 Summary of "ao basis" -> "ao basis" (cartesian) 9547 ------------------------------------------------------------------------------ 9548 Tag Description Shells Functions and Types 9549 ---------------- ------------------------------ ------ --------------------- 9550 Ne user specified 6 15 3s2p1d 9551 9552 9553 int_init: cando_txs set to always be F 9554 Caching 1-el integrals 9555 9556 General Information 9557 ------------------- 9558 SCF calculation type: DFT 9559 Wavefunction type: closed shell. 9560 No. of atoms : 1 9561 No. of electrons : 10 9562 Alpha electrons : 5 9563 Beta electrons : 5 9564 Charge : 0 9565 Spin multiplicity: 1 9566 Use of symmetry is: off; symmetry adaption is: off 9567 Maximum number of iterations: 30 9568 This is a Direct SCF calculation. 9569 AO basis - number of functions: 15 9570 number of shells: 6 9571 Convergence on energy requested: 1.00D-06 9572 Convergence on density requested: 1.00D-05 9573 Convergence on gradient requested: 5.00D-04 9574 9575 XC Information 9576 -------------- 9577 Slater Exchange Functional 1.000 local 9578 VWN V Correlation Functional 1.000 local 9579 9580 Range-Separation Parameters 9581 --------------------------- 9582 Alpha : 0.00 9583 Beta : 1.00 9584 Gamma : 0.30 9585 Short-Range HF : F 9586 9587 Grid Information 9588 ---------------- 9589 Grid used for XC integration: medium 9590 Radial quadrature: Mura-Knowles 9591 Angular quadrature: Lebedev. 9592 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 9593 --- ---------- --------- --------- --------- 9594 Ne 0.50 49 3.0 434 9595 Grid pruning is: on 9596 Number of quadrature shells: 49 9597 Spatial weights used: Erf1 9598 9599 Convergence Information 9600 ----------------------- 9601 Convergence aids based upon iterative change in 9602 total energy or number of iterations. 9603 Levelshifting, if invoked, occurs when the 9604 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 9605 DIIS, if invoked, will attempt to extrapolate 9606 using up to (NFOCK): 10 stored Fock matrices. 9607 9608 Damping( 0%) Levelshifting(0.5) DIIS 9609 --------------- ------------------- --------------- 9610 dE on: start ASAP start 9611 dE off: 2 iters 30 iters 30 iters 9612 9613 9614 Screening Tolerance Information 9615 ------------------------------- 9616 Density screening/tol_rho: 1.00D-10 9617 AO Gaussian exp screening on grid/accAOfunc: 14 9618 CD Gaussian exp screening on grid/accCDfunc: 20 9619 XC Gaussian exp screening on grid/accXCfunc: 20 9620 Schwarz screening/accCoul: 1.00D-08 9621 9622 ================================== 9623 === Current Density Functional === 9624 ================================== 9625 9626 1.00000000 Hartree-Fock Exchange 9627 1.00000000 WPBE Exchange (E Weintraub, TM Henderson, GE Scuseria, J.Chem.Theory.Comput. 5, 754 (2009) doi:10.1021/ct800530u) 9628 9629 Range-Separation Parameters 9630 --------------------------- 9631 Alpha : 0.00 9632 Beta : 1.00 9633 Gamma : 0.30 9634 Short-Range HF : F 9635 9636 Superposition of Atomic Density Guess 9637 ------------------------------------- 9638 9639 Sum of atomic energies: -128.50462544 9640 9641 Non-variational initial energy 9642 ------------------------------ 9643 9644 Total energy = -128.504625 9645 1-e energy = -182.542959 9646 2-e energy = 54.038334 9647 HOMO = -0.852610 9648 LUMO = 1.078259 9649 9650 Time after variat. SCF: 3.7 9651 Time prior to 1st pass: 3.7 9652 9653 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 9654 Record size in doubles = 12289 No. of grid_pts per rec = 3070 9655 Max. records in memory = 3 Max. recs in file = 253312716 9656 9657 9658 Memory utilization after 1st SCF pass: 9659 Heap Space remaining (MW): 13.07 13069846 9660 Stack Space remaining (MW): 13.11 13107024 9661 9662 convergence iter energy DeltaE RMS-Dens Diis-err time 9663 ---------------- ----- ----------------- --------- --------- --------- ------ 9664 d= 0,ls=0.0,diis 1 -128.5057567923 -1.29D+02 9.74D-03 9.53D-02 3.8 9665 d= 0,ls=0.0,diis 2 -128.5070337237 -1.28D-03 4.47D-03 1.63D-02 3.8 9666 d= 0,ls=0.0,diis 3 -128.5078998808 -8.66D-04 1.50D-03 3.65D-03 3.8 9667 d= 0,ls=0.0,diis 4 -128.5081517338 -2.52D-04 2.54D-05 1.35D-07 3.8 9668 d= 0,ls=0.0,diis 5 -128.5081517489 -1.52D-08 1.44D-06 3.41D-09 3.8 9669 9670 9671 Total DFT energy = -128.508151748923 9672 One electron energy = -182.241765107509 9673 Coulomb energy = 65.752304437123 9674 Exchange-Corr. energy = -12.018691078536 9675 Nuclear repulsion energy = 0.000000000000 9676 9677 Numeric. integr. density = 9.999999364669 9678 9679 Total iterative time = 0.1s 9680 9681 9682 9683 DFT Final Molecular Orbital Analysis 9684 ------------------------------------ 9685 9686 Vector 1 Occ=2.000000D+00 E=-3.064735D+01 9687 MO Center= -5.8D-19, 4.5D-19, 1.7D-18, r^2= 9.5D-03 9688 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9689 ----- ------------ --------------- ----- ------------ --------------- 9690 1 0.999123 1 Ne s 9691 9692 Vector 2 Occ=2.000000D+00 E=-1.451034D+00 9693 MO Center= 1.6D-17, -3.9D-17, 9.0D-17, r^2= 2.8D-01 9694 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9695 ----- ------------ --------------- ----- ------------ --------------- 9696 2 0.561554 1 Ne s 3 0.537130 1 Ne s 9697 1 -0.259893 1 Ne s 9698 9699 Vector 3 Occ=2.000000D+00 E=-6.010753D-01 9700 MO Center= 4.6D-17, -5.1D-17, -1.2D-16, r^2= 3.6D-01 9701 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9702 ----- ------------ --------------- ----- ------------ --------------- 9703 6 0.796894 1 Ne pz 9 0.332666 1 Ne pz 9704 9705 Vector 4 Occ=2.000000D+00 E=-6.010753D-01 9706 MO Center= -4.9D-17, 2.1D-17, -2.1D-17, r^2= 3.6D-01 9707 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9708 ----- ------------ --------------- ----- ------------ --------------- 9709 5 0.618457 1 Ne py 4 -0.509183 1 Ne px 9710 8 0.258177 1 Ne py 7 -0.212560 1 Ne px 9711 9712 Vector 5 Occ=2.000000D+00 E=-6.010753D-01 9713 MO Center= 6.1D-18, -4.9D-18, 7.5D-18, r^2= 3.6D-01 9714 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9715 ----- ------------ --------------- ----- ------------ --------------- 9716 4 0.614157 1 Ne px 5 0.508140 1 Ne py 9717 7 0.256382 1 Ne px 8 0.212125 1 Ne py 9718 9719 Vector 6 Occ=0.000000D+00 E= 9.480773D-01 9720 MO Center= 4.2D-17, -1.8D-16, -1.4D-17, r^2= 1.1D+00 9721 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9722 ----- ------------ --------------- ----- ------------ --------------- 9723 8 1.070563 1 Ne py 5 -0.787326 1 Ne py 9724 9725 Vector 7 Occ=0.000000D+00 E= 9.480773D-01 9726 MO Center= -4.0D-16, 3.9D-17, 2.9D-16, r^2= 1.1D+00 9727 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9728 ----- ------------ --------------- ----- ------------ --------------- 9729 7 0.900705 1 Ne px 4 -0.662407 1 Ne px 9730 9 -0.582590 1 Ne pz 6 0.428455 1 Ne pz 9731 9732 Vector 8 Occ=0.000000D+00 E= 9.480773D-01 9733 MO Center= 5.5D-17, 1.8D-17, 2.8D-18, r^2= 1.1D+00 9734 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9735 ----- ------------ --------------- ----- ------------ --------------- 9736 9 0.898321 1 Ne pz 6 -0.660653 1 Ne pz 9737 7 0.585863 1 Ne px 4 -0.430862 1 Ne px 9738 9739 Vector 9 Occ=0.000000D+00 E= 1.225187D+00 9740 MO Center= 3.6D-16, 1.5D-16, -3.2D-16, r^2= 9.2D-01 9741 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9742 ----- ------------ --------------- ----- ------------ --------------- 9743 3 2.622429 1 Ne s 2 -1.480636 1 Ne s 9744 10 -0.547891 1 Ne dxx 13 -0.547891 1 Ne dyy 9745 15 -0.547891 1 Ne dzz 9746 9747 Vector 10 Occ=0.000000D+00 E= 2.797467D+00 9748 MO Center= -2.4D-16, -1.3D-16, -6.9D-17, r^2= 4.1D-01 9749 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9750 ----- ------------ --------------- ----- ------------ --------------- 9751 15 0.987877 1 Ne dzz 10 -0.628379 1 Ne dxx 9752 13 -0.359498 1 Ne dyy 9753 9754 Vector 11 Occ=0.000000D+00 E= 2.797467D+00 9755 MO Center= -9.8D-18, -8.7D-17, 7.2D-18, r^2= 4.1D-01 9756 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9757 ----- ------------ --------------- ----- ------------ --------------- 9758 13 0.933146 1 Ne dyy 10 -0.777907 1 Ne dxx 9759 15 -0.155239 1 Ne dzz 9760 9761 Vector 12 Occ=0.000000D+00 E= 2.797467D+00 9762 MO Center= 4.3D-17, 4.2D-19, -6.7D-17, r^2= 4.1D-01 9763 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9764 ----- ------------ --------------- ----- ------------ --------------- 9765 11 1.050961 1 Ne dxy 12 -1.050946 1 Ne dxz 9766 14 0.889378 1 Ne dyz 9767 9768 Vector 13 Occ=0.000000D+00 E= 2.797467D+00 9769 MO Center= 2.7D-19, 9.7D-17, 1.8D-17, r^2= 4.1D-01 9770 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9771 ----- ------------ --------------- ----- ------------ --------------- 9772 14 1.461828 1 Ne dyz 12 0.839753 1 Ne dxz 9773 11 -0.397334 1 Ne dxy 9774 9775 Vector 14 Occ=0.000000D+00 E= 2.797467D+00 9776 MO Center= -1.1D-16, -8.8D-17, -6.2D-17, r^2= 4.1D-01 9777 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9778 ----- ------------ --------------- ----- ------------ --------------- 9779 11 1.318183 1 Ne dxy 12 1.091021 1 Ne dxz 9780 14 -0.268451 1 Ne dyz 9781 9782 Vector 15 Occ=0.000000D+00 E= 4.936352D+00 9783 MO Center= 1.7D-17, -3.7D-18, -5.3D-18, r^2= 5.6D-01 9784 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9785 ----- ------------ --------------- ----- ------------ --------------- 9786 3 2.647644 1 Ne s 10 -1.415770 1 Ne dxx 9787 13 -1.415770 1 Ne dyy 15 -1.415770 1 Ne dzz 9788 1 -0.439626 1 Ne s 2 0.393902 1 Ne s 9789 9790 9791 Task times cpu: 0.1s wall: 0.1s 9792 9793 9794 NWChem Input Module 9795 ------------------- 9796 9797 9798 9799 NWChem DFT Module 9800 ----------------- 9801 9802 9803 9804 9805 Summary of "ao basis" -> "ao basis" (cartesian) 9806 ------------------------------------------------------------------------------ 9807 Tag Description Shells Functions and Types 9808 ---------------- ------------------------------ ------ --------------------- 9809 Ne user specified 6 15 3s2p1d 9810 9811 9812 Caching 1-el integrals 9813 9814 General Information 9815 ------------------- 9816 SCF calculation type: DFT 9817 Wavefunction type: closed shell. 9818 No. of atoms : 1 9819 No. of electrons : 10 9820 Alpha electrons : 5 9821 Beta electrons : 5 9822 Charge : 0 9823 Spin multiplicity: 1 9824 Use of symmetry is: off; symmetry adaption is: off 9825 Maximum number of iterations: 30 9826 AO basis - number of functions: 15 9827 number of shells: 6 9828 Convergence on energy requested: 1.00D-06 9829 Convergence on density requested: 1.00D-05 9830 Convergence on gradient requested: 5.00D-04 9831 9832 XC Information 9833 -------------- 9834 Slater Exchange Functional 1.000 local 9835 VWN V Correlation Functional 1.000 local 9836 9837 Grid Information 9838 ---------------- 9839 Grid used for XC integration: medium 9840 Radial quadrature: Mura-Knowles 9841 Angular quadrature: Lebedev. 9842 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 9843 --- ---------- --------- --------- --------- 9844 Ne 0.50 49 3.0 434 9845 Grid pruning is: on 9846 Number of quadrature shells: 49 9847 Spatial weights used: Erf1 9848 9849 Convergence Information 9850 ----------------------- 9851 Convergence aids based upon iterative change in 9852 total energy or number of iterations. 9853 Levelshifting, if invoked, occurs when the 9854 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 9855 DIIS, if invoked, will attempt to extrapolate 9856 using up to (NFOCK): 10 stored Fock matrices. 9857 9858 Damping( 0%) Levelshifting(0.5) DIIS 9859 --------------- ------------------- --------------- 9860 dE on: start ASAP start 9861 dE off: 2 iters 30 iters 30 iters 9862 9863 9864 Screening Tolerance Information 9865 ------------------------------- 9866 Density screening/tol_rho: 1.00D-10 9867 AO Gaussian exp screening on grid/accAOfunc: 14 9868 CD Gaussian exp screening on grid/accCDfunc: 20 9869 XC Gaussian exp screening on grid/accXCfunc: 20 9870 Schwarz screening/accCoul: 1.00D-08 9871 9872 ================================== 9873 === Current Density Functional === 9874 ================================== 9875 9876 1.00000000 VS98 Exchange (T van Voorhis, GE Scuseria, J.Chem.Phys. 109, 400 (1998) doi:10.1063/1.3005348) 9877 9878 Superposition of Atomic Density Guess 9879 ------------------------------------- 9880 9881 Sum of atomic energies: -128.50462544 9882 9883 Non-variational initial energy 9884 ------------------------------ 9885 9886 Total energy = -128.504625 9887 1-e energy = -182.542959 9888 2-e energy = 54.038334 9889 HOMO = -0.852610 9890 LUMO = 1.078259 9891 9892 Time after variat. SCF: 3.9 9893 Time prior to 1st pass: 3.9 9894 9895 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 9896 Record size in doubles = 12289 No. of grid_pts per rec = 3070 9897 Max. records in memory = 3 Max. recs in file = 253312716 9898 9899 9900 Memory utilization after 1st SCF pass: 9901 Heap Space remaining (MW): 13.07 13069003 9902 Stack Space remaining (MW): 13.11 13107024 9903 9904 convergence iter energy DeltaE RMS-Dens Diis-err time 9905 ---------------- ----- ----------------- --------- --------- --------- ------ 9906 d= 0,ls=0.0,diis 1 -128.5505254104 -1.29D+02 5.35D-03 1.89D-01 3.9 9907 d= 0,ls=0.0,diis 2 -128.5523880351 -1.86D-03 3.46D-04 1.11D-04 3.9 9908 d= 0,ls=0.0,diis 3 -128.5523877009 3.34D-07 1.94D-04 5.49D-05 3.9 9909 d= 0,ls=0.0,diis 4 -128.5523916369 -3.94D-06 8.26D-06 1.07D-07 3.9 9910 d= 0,ls=0.0,diis 5 -128.5523916447 -7.77D-09 2.23D-08 7.84D-13 3.9 9911 9912 9913 Total DFT energy = -128.552391644705 9914 One electron energy = -182.535258862149 9915 Coulomb energy = 66.084501713661 9916 Exchange-Corr. energy = -12.101634496216 9917 Nuclear repulsion energy = 0.000000000000 9918 9919 Numeric. integr. density = 9.999999401184 9920 9921 Total iterative time = 0.1s 9922 9923 9924 9925 DFT Final Molecular Orbital Analysis 9926 ------------------------------------ 9927 9928 Vector 1 Occ=2.000000D+00 E=-3.057243D+01 9929 MO Center= 4.0D-18, 4.7D-18, 3.0D-19, r^2= 9.6D-03 9930 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9931 ----- ------------ --------------- ----- ------------ --------------- 9932 1 0.998085 1 Ne s 9933 9934 Vector 2 Occ=2.000000D+00 E=-1.317437D+00 9935 MO Center= 4.6D-17, -7.6D-17, 2.7D-17, r^2= 2.8D-01 9936 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9937 ----- ------------ --------------- ----- ------------ --------------- 9938 2 0.563070 1 Ne s 3 0.523821 1 Ne s 9939 1 -0.260119 1 Ne s 9940 9941 Vector 3 Occ=2.000000D+00 E=-4.608682D-01 9942 MO Center= 3.0D-17, 1.1D-16, 3.7D-17, r^2= 3.5D-01 9943 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9944 ----- ------------ --------------- ----- ------------ --------------- 9945 5 0.753133 1 Ne py 8 0.302525 1 Ne py 9946 4 0.277472 1 Ne px 9947 9948 Vector 4 Occ=2.000000D+00 E=-4.608682D-01 9949 MO Center= -4.5D-17, 3.6D-17, 9.2D-17, r^2= 3.5D-01 9950 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9951 ----- ------------ --------------- ----- ------------ --------------- 9952 6 0.791354 1 Ne pz 9 0.317878 1 Ne pz 9953 4 -0.159715 1 Ne px 9954 9955 Vector 5 Occ=2.000000D+00 E=-4.608682D-01 9956 MO Center= -4.5D-17, -1.9D-17, 1.9D-17, r^2= 3.5D-01 9957 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9958 ----- ------------ --------------- ----- ------------ --------------- 9959 4 0.742363 1 Ne px 7 0.298199 1 Ne px 9960 5 -0.290758 1 Ne py 9961 9962 Vector 6 Occ=0.000000D+00 E= 8.773353D-01 9963 MO Center= -2.6D-16, -1.5D-16, -2.3D-16, r^2= 1.1D+00 9964 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9965 ----- ------------ --------------- ----- ------------ --------------- 9966 7 0.762059 1 Ne px 9 0.574339 1 Ne pz 9967 4 -0.553721 1 Ne px 8 0.500630 1 Ne py 9968 6 -0.417322 1 Ne pz 5 -0.363764 1 Ne py 9969 9970 Vector 7 Occ=0.000000D+00 E= 8.773353D-01 9971 MO Center= -2.6D-17, -1.5D-17, 5.1D-17, r^2= 1.1D+00 9972 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9973 ----- ------------ --------------- ----- ------------ --------------- 9974 9 0.911339 1 Ne pz 6 -0.662189 1 Ne pz 9975 7 -0.498432 1 Ne px 4 0.362167 1 Ne px 9976 8 -0.286805 1 Ne py 5 0.208396 1 Ne py 9977 9978 Vector 8 Occ=0.000000D+00 E= 8.773353D-01 9979 MO Center= 2.5D-16, -3.5D-16, 3.2D-17, r^2= 1.1D+00 9980 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9981 ----- ------------ --------------- ----- ------------ --------------- 9982 8 0.910133 1 Ne py 5 -0.661313 1 Ne py 9983 7 -0.576248 1 Ne px 4 0.418709 1 Ne px 9984 9985 Vector 9 Occ=0.000000D+00 E= 1.154258D+00 9986 MO Center= 7.2D-17, 5.3D-16, 1.3D-16, r^2= 9.1D-01 9987 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9988 ----- ------------ --------------- ----- ------------ --------------- 9989 3 2.582864 1 Ne s 2 -1.485413 1 Ne s 9990 10 -0.526313 1 Ne dxx 13 -0.526313 1 Ne dyy 9991 15 -0.526313 1 Ne dzz 9992 9993 Vector 10 Occ=0.000000D+00 E= 2.678042D+00 9994 MO Center= -1.1D-16, -7.1D-17, 3.2D-17, r^2= 4.1D-01 9995 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9996 ----- ------------ --------------- ----- ------------ --------------- 9997 14 0.784895 1 Ne dyz 10 0.699553 1 Ne dxx 9998 12 -0.633304 1 Ne dxz 13 -0.585797 1 Ne dyy 9999 11 0.540295 1 Ne dxy 10000 10001 Vector 11 Occ=0.000000D+00 E= 2.678042D+00 10002 MO Center= -2.4D-17, -5.0D-17, -3.8D-17, r^2= 4.1D-01 10003 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10004 ----- ------------ --------------- ----- ------------ --------------- 10005 14 1.173029 1 Ne dyz 10 -0.555483 1 Ne dxx 10006 13 0.555171 1 Ne dyy 11 0.501647 1 Ne dxy 10007 12 -0.372560 1 Ne dxz 10008 10009 Vector 12 Occ=0.000000D+00 E= 2.678042D+00 10010 MO Center= 2.5D-17, 6.1D-18, 1.7D-16, r^2= 4.1D-01 10011 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10012 ----- ------------ --------------- ----- ------------ --------------- 10013 12 1.109316 1 Ne dxz 14 0.949369 1 Ne dyz 10014 11 -0.662074 1 Ne dxy 13 -0.329122 1 Ne dyy 10015 15 0.326432 1 Ne dzz 10016 10017 Vector 13 Occ=0.000000D+00 E= 2.678042D+00 10018 MO Center= 1.8D-16, -1.4D-16, -9.3D-17, r^2= 4.1D-01 10019 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10020 ----- ------------ --------------- ----- ------------ --------------- 10021 11 1.405809 1 Ne dxy 12 0.784881 1 Ne dxz 10022 15 0.325332 1 Ne dzz 14 -0.293846 1 Ne dyz 10023 13 -0.193467 1 Ne dyy 10024 10025 Vector 14 Occ=0.000000D+00 E= 2.678042D+00 10026 MO Center= -8.3D-17, -8.4D-18, -1.1D-16, r^2= 4.1D-01 10027 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10028 ----- ------------ --------------- ----- ------------ --------------- 10029 15 0.880148 1 Ne dzz 12 -0.783265 1 Ne dxz 10030 13 -0.450418 1 Ne dyy 10 -0.429730 1 Ne dxx 10031 11 -0.204428 1 Ne dxy 10032 10033 Vector 15 Occ=0.000000D+00 E= 4.909516D+00 10034 MO Center= 4.4D-18, -2.0D-17, 1.2D-17, r^2= 5.7D-01 10035 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10036 ----- ------------ --------------- ----- ------------ --------------- 10037 3 2.688886 1 Ne s 10 -1.423930 1 Ne dxx 10038 13 -1.423930 1 Ne dyy 15 -1.423930 1 Ne dzz 10039 1 -0.441672 1 Ne s 2 0.373148 1 Ne s 10040 10041 10042 Task times cpu: 0.1s wall: 0.1s 10043 10044 10045 NWChem Input Module 10046 ------------------- 10047 10048 10049 10050 NWChem DFT Module 10051 ----------------- 10052 10053 10054 10055 10056 Summary of "ao basis" -> "ao basis" (cartesian) 10057 ------------------------------------------------------------------------------ 10058 Tag Description Shells Functions and Types 10059 ---------------- ------------------------------ ------ --------------------- 10060 Ne user specified 6 15 3s2p1d 10061 10062 10063 Caching 1-el integrals 10064 10065 General Information 10066 ------------------- 10067 SCF calculation type: DFT 10068 Wavefunction type: closed shell. 10069 No. of atoms : 1 10070 No. of electrons : 10 10071 Alpha electrons : 5 10072 Beta electrons : 5 10073 Charge : 0 10074 Spin multiplicity: 1 10075 Use of symmetry is: off; symmetry adaption is: off 10076 Maximum number of iterations: 30 10077 AO basis - number of functions: 15 10078 number of shells: 6 10079 Convergence on energy requested: 1.00D-06 10080 Convergence on density requested: 1.00D-05 10081 Convergence on gradient requested: 5.00D-04 10082 10083 XC Information 10084 -------------- 10085 Slater Exchange Functional 1.000 local 10086 VWN V Correlation Functional 1.000 local 10087 10088 Grid Information 10089 ---------------- 10090 Grid used for XC integration: medium 10091 Radial quadrature: Mura-Knowles 10092 Angular quadrature: Lebedev. 10093 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 10094 --- ---------- --------- --------- --------- 10095 Ne 0.50 49 3.0 434 10096 Grid pruning is: on 10097 Number of quadrature shells: 49 10098 Spatial weights used: Erf1 10099 10100 Convergence Information 10101 ----------------------- 10102 Convergence aids based upon iterative change in 10103 total energy or number of iterations. 10104 Levelshifting, if invoked, occurs when the 10105 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 10106 DIIS, if invoked, will attempt to extrapolate 10107 using up to (NFOCK): 10 stored Fock matrices. 10108 10109 Damping( 0%) Levelshifting(0.5) DIIS 10110 --------------- ------------------- --------------- 10111 dE on: start ASAP start 10112 dE off: 2 iters 30 iters 30 iters 10113 10114 10115 Screening Tolerance Information 10116 ------------------------------- 10117 Density screening/tol_rho: 1.00D-10 10118 AO Gaussian exp screening on grid/accAOfunc: 14 10119 CD Gaussian exp screening on grid/accCDfunc: 20 10120 XC Gaussian exp screening on grid/accXCfunc: 20 10121 Schwarz screening/accCoul: 1.00D-08 10122 10123 ================================== 10124 === Current Density Functional === 10125 ================================== 10126 10127 1.00000000 Hartree-Fock Exchange 10128 1.00000000 VWN1 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) 10129 10130 Superposition of Atomic Density Guess 10131 ------------------------------------- 10132 10133 Sum of atomic energies: -128.50462544 10134 10135 Non-variational initial energy 10136 ------------------------------ 10137 10138 Total energy = -128.504625 10139 1-e energy = -182.542959 10140 2-e energy = 54.038334 10141 HOMO = -0.852610 10142 LUMO = 1.078259 10143 10144 Time after variat. SCF: 4.0 10145 Time prior to 1st pass: 4.0 10146 10147 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 10148 Record size in doubles = 12289 No. of grid_pts per rec = 3070 10149 Max. records in memory = 3 Max. recs in file = 253312716 10150 10151 10152 Memory utilization after 1st SCF pass: 10153 Heap Space remaining (MW): 13.07 13069003 10154 Stack Space remaining (MW): 13.11 13107024 10155 10156 convergence iter energy DeltaE RMS-Dens Diis-err time 10157 ---------------- ----- ----------------- --------- --------- --------- ------ 10158 d= 0,ls=0.0,diis 1 -129.2516711211 -1.29D+02 3.34D-03 6.77D-03 4.0 10159 d= 0,ls=0.0,diis 2 -129.2520791165 -4.08D-04 9.44D-04 1.60D-03 4.0 10160 d= 0,ls=0.0,diis 3 -129.2521850551 -1.06D-04 4.31D-05 1.44D-06 4.0 10161 d= 0,ls=0.0,diis 4 -129.2521851120 -5.69D-08 1.54D-06 4.13D-09 4.1 10162 10163 10164 Total DFT energy = -129.252185111953 10165 One electron energy = -182.747701715712 10166 Coulomb energy = 66.339467522600 10167 Exchange-Corr. energy = -12.843950918841 10168 Nuclear repulsion energy = 0.000000000000 10169 10170 Numeric. integr. density = 9.999999412484 10171 10172 Total iterative time = 0.1s 10173 10174 10175 10176 DFT Final Molecular Orbital Analysis 10177 ------------------------------------ 10178 10179 Vector 1 Occ=2.000000D+00 E=-3.281762D+01 10180 MO Center= 2.3D-18, 6.3D-18, -2.5D-19, r^2= 9.5D-03 10181 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10182 ----- ------------ --------------- ----- ------------ --------------- 10183 1 1.000425 1 Ne s 10184 10185 Vector 2 Occ=2.000000D+00 E=-1.992678D+00 10186 MO Center= -4.0D-17, -3.1D-17, -5.5D-17, r^2= 2.7D-01 10187 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10188 ----- ------------ --------------- ----- ------------ --------------- 10189 2 0.581727 1 Ne s 3 0.487697 1 Ne s 10190 1 -0.257322 1 Ne s 10191 10192 Vector 3 Occ=2.000000D+00 E=-9.121251D-01 10193 MO Center= -2.8D-17, -2.0D-18, 2.8D-17, r^2= 3.5D-01 10194 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10195 ----- ------------ --------------- ----- ------------ --------------- 10196 6 0.664982 1 Ne pz 5 -0.462530 1 Ne py 10197 9 0.263897 1 Ne pz 8 -0.183554 1 Ne py 10198 10199 Vector 4 Occ=2.000000D+00 E=-9.121251D-01 10200 MO Center= -1.1D-17, 7.5D-17, 2.7D-17, r^2= 3.5D-01 10201 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10202 ----- ------------ --------------- ----- ------------ --------------- 10203 5 0.664655 1 Ne py 6 0.463479 1 Ne pz 10204 8 0.263767 1 Ne py 9 0.183931 1 Ne pz 10205 10206 Vector 5 Occ=2.000000D+00 E=-9.121251D-01 10207 MO Center= 9.5D-17, -1.5D-17, 2.3D-17, r^2= 3.5D-01 10208 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10209 ----- ------------ --------------- ----- ------------ --------------- 10210 4 0.809656 1 Ne px 7 0.321311 1 Ne px 10211 10212 Vector 6 Occ=0.000000D+00 E= 1.031589D+00 10213 MO Center= 2.4D-17, 4.0D-17, -1.3D-16, r^2= 1.1D+00 10214 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10215 ----- ------------ --------------- ----- ------------ --------------- 10216 9 1.056487 1 Ne pz 6 -0.764772 1 Ne pz 10217 8 -0.178744 1 Ne py 10218 10219 Vector 7 Occ=0.000000D+00 E= 1.031589D+00 10220 MO Center= 6.8D-17, 2.3D-17, -5.4D-17, r^2= 1.1D+00 10221 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10222 ----- ------------ --------------- ----- ------------ --------------- 10223 7 0.892243 1 Ne px 4 -0.645879 1 Ne px 10224 8 -0.571768 1 Ne py 5 0.413893 1 Ne py 10225 9 -0.200445 1 Ne pz 10226 10227 Vector 8 Occ=0.000000D+00 E= 1.031589D+00 10228 MO Center= -1.6D-16, -2.3D-16, -7.7D-18, r^2= 1.1D+00 10229 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10230 ----- ------------ --------------- ----- ------------ --------------- 10231 8 0.896842 1 Ne py 5 -0.649209 1 Ne py 10232 7 0.593310 1 Ne px 4 -0.429487 1 Ne px 10233 10234 Vector 9 Occ=0.000000D+00 E= 1.287426D+00 10235 MO Center= 1.5D-16, 2.2D-16, 2.6D-16, r^2= 9.4D-01 10236 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10237 ----- ------------ --------------- ----- ------------ --------------- 10238 3 2.680101 1 Ne s 2 -1.464381 1 Ne s 10239 10 -0.574746 1 Ne dxx 13 -0.574746 1 Ne dyy 10240 15 -0.574746 1 Ne dzz 10241 10242 Vector 10 Occ=0.000000D+00 E= 2.969361D+00 10243 MO Center= 1.0D-17, 2.8D-17, -5.9D-17, r^2= 4.1D-01 10244 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10245 ----- ------------ --------------- ----- ------------ --------------- 10246 14 1.643723 1 Ne dyz 12 0.465148 1 Ne dxz 10247 11 -0.163780 1 Ne dxy 10248 10249 Vector 11 Occ=0.000000D+00 E= 2.969361D+00 10250 MO Center= -1.4D-17, -1.5D-16, 9.9D-17, r^2= 4.1D-01 10251 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10252 ----- ------------ --------------- ----- ------------ --------------- 10253 11 1.396109 1 Ne dxy 12 -0.909060 1 Ne dxz 10254 14 0.407574 1 Ne dyz 10255 10256 Vector 12 Occ=0.000000D+00 E= 2.969361D+00 10257 MO Center= -3.3D-18, 1.0D-17, 7.9D-18, r^2= 4.1D-01 10258 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10259 ----- ------------ --------------- ----- ------------ --------------- 10260 10 0.764262 1 Ne dxx 13 -0.757699 1 Ne dyy 10261 11 0.635755 1 Ne dxy 12 0.509549 1 Ne dxz 10262 10263 Vector 13 Occ=0.000000D+00 E= 2.969361D+00 10264 MO Center= -1.9D-17, 2.7D-17, 1.5D-17, r^2= 4.1D-01 10265 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10266 ----- ------------ --------------- ----- ------------ --------------- 10267 12 1.283651 1 Ne dxz 11 0.759785 1 Ne dxy 10268 13 0.493103 1 Ne dyy 10 -0.275765 1 Ne dxx 10269 15 -0.217338 1 Ne dzz 14 -0.205189 1 Ne dyz 10270 10271 Vector 14 Occ=0.000000D+00 E= 2.969361D+00 10272 MO Center= -1.5D-17, 1.8D-17, -4.7D-17, r^2= 4.1D-01 10273 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10274 ----- ------------ --------------- ----- ------------ --------------- 10275 15 0.967365 1 Ne dzz 10 -0.570126 1 Ne dxx 10276 13 -0.397239 1 Ne dyy 14 -0.265093 1 Ne dyz 10277 12 0.223267 1 Ne dxz 11 0.206397 1 Ne dxy 10278 10279 Vector 15 Occ=0.000000D+00 E= 5.290230D+00 10280 MO Center= -1.6D-17, 1.8D-17, 2.8D-18, r^2= 5.4D-01 10281 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10282 ----- ------------ --------------- ----- ------------ --------------- 10283 3 2.599002 1 Ne s 10 -1.405021 1 Ne dxx 10284 13 -1.405021 1 Ne dyy 15 -1.405021 1 Ne dzz 10285 1 -0.438181 1 Ne s 2 0.424258 1 Ne s 10286 10287 10288 Task times cpu: 0.1s wall: 0.1s 10289 10290 10291 NWChem Input Module 10292 ------------------- 10293 10294 10295 10296 NWChem DFT Module 10297 ----------------- 10298 10299 10300 10301 10302 Summary of "ao basis" -> "ao basis" (cartesian) 10303 ------------------------------------------------------------------------------ 10304 Tag Description Shells Functions and Types 10305 ---------------- ------------------------------ ------ --------------------- 10306 Ne user specified 6 15 3s2p1d 10307 10308 10309 Caching 1-el integrals 10310 10311 General Information 10312 ------------------- 10313 SCF calculation type: DFT 10314 Wavefunction type: closed shell. 10315 No. of atoms : 1 10316 No. of electrons : 10 10317 Alpha electrons : 5 10318 Beta electrons : 5 10319 Charge : 0 10320 Spin multiplicity: 1 10321 Use of symmetry is: off; symmetry adaption is: off 10322 Maximum number of iterations: 30 10323 AO basis - number of functions: 15 10324 number of shells: 6 10325 Convergence on energy requested: 1.00D-06 10326 Convergence on density requested: 1.00D-05 10327 Convergence on gradient requested: 5.00D-04 10328 10329 XC Information 10330 -------------- 10331 Slater Exchange Functional 1.000 local 10332 VWN V Correlation Functional 1.000 local 10333 10334 Grid Information 10335 ---------------- 10336 Grid used for XC integration: medium 10337 Radial quadrature: Mura-Knowles 10338 Angular quadrature: Lebedev. 10339 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 10340 --- ---------- --------- --------- --------- 10341 Ne 0.50 49 3.0 434 10342 Grid pruning is: on 10343 Number of quadrature shells: 49 10344 Spatial weights used: Erf1 10345 10346 Convergence Information 10347 ----------------------- 10348 Convergence aids based upon iterative change in 10349 total energy or number of iterations. 10350 Levelshifting, if invoked, occurs when the 10351 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 10352 DIIS, if invoked, will attempt to extrapolate 10353 using up to (NFOCK): 10 stored Fock matrices. 10354 10355 Damping( 0%) Levelshifting(0.5) DIIS 10356 --------------- ------------------- --------------- 10357 dE on: start ASAP start 10358 dE off: 2 iters 30 iters 30 iters 10359 10360 10361 Screening Tolerance Information 10362 ------------------------------- 10363 Density screening/tol_rho: 1.00D-10 10364 AO Gaussian exp screening on grid/accAOfunc: 14 10365 CD Gaussian exp screening on grid/accCDfunc: 20 10366 XC Gaussian exp screening on grid/accXCfunc: 20 10367 Schwarz screening/accCoul: 1.00D-08 10368 10369 ================================== 10370 === Current Density Functional === 10371 ================================== 10372 10373 1.00000000 Hartree-Fock Exchange 10374 1.00000000 VWN1RPA Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) 10375 10376 Superposition of Atomic Density Guess 10377 ------------------------------------- 10378 10379 Sum of atomic energies: -128.50462544 10380 10381 Non-variational initial energy 10382 ------------------------------ 10383 10384 Total energy = -128.504625 10385 1-e energy = -182.542959 10386 2-e energy = 54.038334 10387 HOMO = -0.852610 10388 LUMO = 1.078259 10389 10390 Time after variat. SCF: 4.1 10391 Time prior to 1st pass: 4.1 10392 10393 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 10394 Record size in doubles = 12289 No. of grid_pts per rec = 3070 10395 Max. records in memory = 3 Max. recs in file = 253312716 10396 10397 10398 Memory utilization after 1st SCF pass: 10399 Heap Space remaining (MW): 13.07 13069003 10400 Stack Space remaining (MW): 13.11 13107024 10401 10402 convergence iter energy DeltaE RMS-Dens Diis-err time 10403 ---------------- ----- ----------------- --------- --------- --------- ------ 10404 d= 0,ls=0.0,diis 1 -129.4532163412 -1.29D+02 3.60D-03 7.83D-03 4.1 10405 d= 0,ls=0.0,diis 2 -129.4536928913 -4.77D-04 1.01D-03 1.87D-03 4.1 10406 d= 0,ls=0.0,diis 3 -129.4538158391 -1.23D-04 4.48D-05 1.81D-06 4.1 10407 d= 0,ls=0.0,diis 4 -129.4538159086 -6.95D-08 1.89D-06 5.08D-09 4.2 10408 10409 10410 Total DFT energy = -129.453815908641 10411 One electron energy = -182.763282376967 10412 Coulomb energy = 66.357484461223 10413 Exchange-Corr. energy = -13.048017992897 10414 Nuclear repulsion energy = 0.000000000000 10415 10416 Numeric. integr. density = 9.999999414193 10417 10418 Total iterative time = 0.1s 10419 10420 10421 10422 DFT Final Molecular Orbital Analysis 10423 ------------------------------------ 10424 10425 Vector 1 Occ=2.000000D+00 E=-3.283677D+01 10426 MO Center= 1.6D-18, 1.8D-18, -1.1D-18, r^2= 9.5D-03 10427 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10428 ----- ------------ --------------- ----- ------------ --------------- 10429 1 1.000425 1 Ne s 10430 10431 Vector 2 Occ=2.000000D+00 E=-2.011958D+00 10432 MO Center= 7.5D-17, -5.6D-17, -4.6D-17, r^2= 2.7D-01 10433 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10434 ----- ------------ --------------- ----- ------------ --------------- 10435 2 0.581937 1 Ne s 3 0.487238 1 Ne s 10436 1 -0.257312 1 Ne s 10437 10438 Vector 3 Occ=2.000000D+00 E=-9.312921D-01 10439 MO Center= -8.8D-17, 4.5D-17, 8.2D-17, r^2= 3.5D-01 10440 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10441 ----- ------------ --------------- ----- ------------ --------------- 10442 4 0.707854 1 Ne px 6 -0.295856 1 Ne pz 10443 7 0.280384 1 Ne px 5 -0.262931 1 Ne py 10444 10445 Vector 4 Occ=2.000000D+00 E=-9.312921D-01 10446 MO Center= 1.9D-17, -1.8D-18, 2.8D-17, r^2= 3.5D-01 10447 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10448 ----- ------------ --------------- ----- ------------ --------------- 10449 6 0.583353 1 Ne pz 5 0.403145 1 Ne py 10450 4 0.393567 1 Ne px 9 0.231069 1 Ne pz 10451 8 0.159687 1 Ne py 7 0.155894 1 Ne px 10452 10453 Vector 5 Occ=2.000000D+00 E=-9.312921D-01 10454 MO Center= -4.9D-17, -5.9D-17, 2.7D-17, r^2= 3.5D-01 10455 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10456 ----- ------------ --------------- ----- ------------ --------------- 10457 5 0.652734 1 Ne py 6 -0.479468 1 Ne pz 10458 8 0.258551 1 Ne py 9 -0.189919 1 Ne pz 10459 10460 Vector 6 Occ=0.000000D+00 E= 1.013865D+00 10461 MO Center= 4.0D-16, -9.8D-18, -4.7D-16, r^2= 1.1D+00 10462 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10463 ----- ------------ --------------- ----- ------------ --------------- 10464 9 0.826661 1 Ne pz 7 -0.692799 1 Ne px 10465 6 -0.598058 1 Ne pz 4 0.501214 1 Ne px 10466 10467 Vector 7 Occ=0.000000D+00 E= 1.013865D+00 10468 MO Center= -1.8D-16, 2.9D-17, -1.4D-16, r^2= 1.1D+00 10469 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10470 ----- ------------ --------------- ----- ------------ --------------- 10471 7 0.769604 1 Ne px 9 0.650776 1 Ne pz 10472 4 -0.556779 1 Ne px 6 -0.470811 1 Ne pz 10473 8 -0.384312 1 Ne py 5 0.278035 1 Ne py 10474 10475 Vector 8 Occ=0.000000D+00 E= 1.013865D+00 10476 MO Center= -3.8D-17, -1.3D-16, -3.7D-17, r^2= 1.1D+00 10477 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10478 ----- ------------ --------------- ----- ------------ --------------- 10479 8 1.007792 1 Ne py 5 -0.729099 1 Ne py 10480 7 0.302049 1 Ne px 9 0.237944 1 Ne pz 10481 4 -0.218521 1 Ne px 6 -0.172144 1 Ne pz 10482 10483 Vector 9 Occ=0.000000D+00 E= 1.269309D+00 10484 MO Center= -2.6D-16, 1.7D-16, 7.4D-16, r^2= 9.4D-01 10485 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10486 ----- ------------ --------------- ----- ------------ --------------- 10487 3 2.679793 1 Ne s 2 -1.464356 1 Ne s 10488 10 -0.574538 1 Ne dxx 13 -0.574538 1 Ne dyy 10489 15 -0.574538 1 Ne dzz 10490 10491 Vector 10 Occ=0.000000D+00 E= 2.950204D+00 10492 MO Center= 1.7D-17, 3.9D-17, -2.9D-17, r^2= 4.1D-01 10493 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10494 ----- ------------ --------------- ----- ------------ --------------- 10495 14 1.531941 1 Ne dyz 12 0.740158 1 Ne dxz 10496 11 -0.287016 1 Ne dxy 10497 10498 Vector 11 Occ=0.000000D+00 E= 2.950204D+00 10499 MO Center= 8.0D-17, -1.1D-16, -5.2D-18, r^2= 4.1D-01 10500 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10501 ----- ------------ --------------- ----- ------------ --------------- 10502 13 0.883569 1 Ne dyy 10 -0.724629 1 Ne dxx 10503 11 0.401556 1 Ne dxy 14 0.326812 1 Ne dyz 10504 12 -0.264315 1 Ne dxz 15 -0.158940 1 Ne dzz 10505 10506 Vector 12 Occ=0.000000D+00 E= 2.950204D+00 10507 MO Center= -1.1D-16, -2.7D-17, 1.5D-16, r^2= 4.1D-01 10508 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10509 ----- ------------ --------------- ----- ------------ --------------- 10510 12 1.385289 1 Ne dxz 14 -0.737728 1 Ne dyz 10511 11 -0.463182 1 Ne dxy 10 -0.323996 1 Ne dxx 10512 13 0.204642 1 Ne dyy 10513 10514 Vector 13 Occ=0.000000D+00 E= 2.950204D+00 10515 MO Center= 5.1D-17, -4.5D-17, 2.9D-17, r^2= 4.1D-01 10516 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10517 ----- ------------ --------------- ----- ------------ --------------- 10518 15 0.873227 1 Ne dzz 11 0.840730 1 Ne dxy 10519 10 -0.462649 1 Ne dxx 13 -0.410578 1 Ne dyy 10520 10521 Vector 14 Occ=0.000000D+00 E= 2.950204D+00 10522 MO Center= -1.2D-17, -5.8D-17, -7.6D-17, r^2= 4.1D-01 10523 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10524 ----- ------------ --------------- ----- ------------ --------------- 10525 11 1.354626 1 Ne dxy 12 0.678936 1 Ne dxz 10526 15 -0.439930 1 Ne dzz 10 0.394518 1 Ne dxx 10527 10528 Vector 15 Occ=0.000000D+00 E= 5.271527D+00 10529 MO Center= -3.7D-18, 1.0D-17, 1.7D-17, r^2= 5.4D-01 10530 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10531 ----- ------------ --------------- ----- ------------ --------------- 10532 3 2.599406 1 Ne s 10 -1.405105 1 Ne dxx 10533 13 -1.405105 1 Ne dyy 15 -1.405105 1 Ne dzz 10534 1 -0.438186 1 Ne s 2 0.424057 1 Ne s 10535 10536 10537 Task times cpu: 0.1s wall: 0.1s 10538 10539 10540 NWChem Input Module 10541 ------------------- 10542 10543 10544 10545 NWChem DFT Module 10546 ----------------- 10547 10548 10549 10550 10551 Summary of "ao basis" -> "ao basis" (cartesian) 10552 ------------------------------------------------------------------------------ 10553 Tag Description Shells Functions and Types 10554 ---------------- ------------------------------ ------ --------------------- 10555 Ne user specified 6 15 3s2p1d 10556 10557 10558 Caching 1-el integrals 10559 10560 General Information 10561 ------------------- 10562 SCF calculation type: DFT 10563 Wavefunction type: closed shell. 10564 No. of atoms : 1 10565 No. of electrons : 10 10566 Alpha electrons : 5 10567 Beta electrons : 5 10568 Charge : 0 10569 Spin multiplicity: 1 10570 Use of symmetry is: off; symmetry adaption is: off 10571 Maximum number of iterations: 30 10572 AO basis - number of functions: 15 10573 number of shells: 6 10574 Convergence on energy requested: 1.00D-06 10575 Convergence on density requested: 1.00D-05 10576 Convergence on gradient requested: 5.00D-04 10577 10578 XC Information 10579 -------------- 10580 Slater Exchange Functional 1.000 local 10581 VWN V Correlation Functional 1.000 local 10582 10583 Grid Information 10584 ---------------- 10585 Grid used for XC integration: medium 10586 Radial quadrature: Mura-Knowles 10587 Angular quadrature: Lebedev. 10588 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 10589 --- ---------- --------- --------- --------- 10590 Ne 0.50 49 3.0 434 10591 Grid pruning is: on 10592 Number of quadrature shells: 49 10593 Spatial weights used: Erf1 10594 10595 Convergence Information 10596 ----------------------- 10597 Convergence aids based upon iterative change in 10598 total energy or number of iterations. 10599 Levelshifting, if invoked, occurs when the 10600 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 10601 DIIS, if invoked, will attempt to extrapolate 10602 using up to (NFOCK): 10 stored Fock matrices. 10603 10604 Damping( 0%) Levelshifting(0.5) DIIS 10605 --------------- ------------------- --------------- 10606 dE on: start ASAP start 10607 dE off: 2 iters 30 iters 30 iters 10608 10609 10610 Screening Tolerance Information 10611 ------------------------------- 10612 Density screening/tol_rho: 1.00D-10 10613 AO Gaussian exp screening on grid/accAOfunc: 14 10614 CD Gaussian exp screening on grid/accCDfunc: 20 10615 XC Gaussian exp screening on grid/accXCfunc: 20 10616 Schwarz screening/accCoul: 1.00D-08 10617 10618 ================================== 10619 === Current Density Functional === 10620 ================================== 10621 10622 1.00000000 Hartree-Fock Exchange 10623 1.00000000 VWN2 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) 10624 10625 Superposition of Atomic Density Guess 10626 ------------------------------------- 10627 10628 Sum of atomic energies: -128.50462544 10629 10630 Non-variational initial energy 10631 ------------------------------ 10632 10633 Total energy = -128.504625 10634 1-e energy = -182.542959 10635 2-e energy = 54.038334 10636 HOMO = -0.852610 10637 LUMO = 1.078259 10638 10639 Time after variat. SCF: 4.2 10640 Time prior to 1st pass: 4.2 10641 10642 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 10643 Record size in doubles = 12289 No. of grid_pts per rec = 3070 10644 Max. records in memory = 3 Max. recs in file = 253312716 10645 10646 10647 Memory utilization after 1st SCF pass: 10648 Heap Space remaining (MW): 13.07 13069003 10649 Stack Space remaining (MW): 13.11 13107024 10650 10651 convergence iter energy DeltaE RMS-Dens Diis-err time 10652 ---------------- ----- ----------------- --------- --------- --------- ------ 10653 d= 0,ls=0.0,diis 1 -129.2516711211 -1.29D+02 3.34D-03 6.77D-03 4.2 10654 d= 0,ls=0.0,diis 2 -129.2520791165 -4.08D-04 9.44D-04 1.60D-03 4.2 10655 d= 0,ls=0.0,diis 3 -129.2521850551 -1.06D-04 4.31D-05 1.44D-06 4.3 10656 d= 0,ls=0.0,diis 4 -129.2521851120 -5.69D-08 1.54D-06 4.13D-09 4.3 10657 10658 10659 Total DFT energy = -129.252185111953 10660 One electron energy = -182.747701715712 10661 Coulomb energy = 66.339467522600 10662 Exchange-Corr. energy = -12.843950918841 10663 Nuclear repulsion energy = 0.000000000000 10664 10665 Numeric. integr. density = 9.999999412484 10666 10667 Total iterative time = 0.1s 10668 10669 10670 10671 DFT Final Molecular Orbital Analysis 10672 ------------------------------------ 10673 10674 Vector 1 Occ=2.000000D+00 E=-3.281762D+01 10675 MO Center= 9.3D-18, 2.4D-18, 8.0D-19, r^2= 9.5D-03 10676 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10677 ----- ------------ --------------- ----- ------------ --------------- 10678 1 1.000425 1 Ne s 10679 10680 Vector 2 Occ=2.000000D+00 E=-1.992678D+00 10681 MO Center= -1.2D-16, 5.1D-17, -6.0D-17, r^2= 2.7D-01 10682 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10683 ----- ------------ --------------- ----- ------------ --------------- 10684 2 0.581727 1 Ne s 3 0.487697 1 Ne s 10685 1 -0.257322 1 Ne s 10686 10687 Vector 3 Occ=2.000000D+00 E=-9.121251D-01 10688 MO Center= 1.1D-16, -8.9D-17, 1.1D-16, r^2= 3.5D-01 10689 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10690 ----- ------------ --------------- ----- ------------ --------------- 10691 4 0.566400 1 Ne px 6 0.561022 1 Ne pz 10692 7 0.224775 1 Ne px 9 0.222641 1 Ne pz 10693 10694 Vector 4 Occ=2.000000D+00 E=-9.121251D-01 10695 MO Center= 1.6D-17, 4.3D-17, 2.4D-18, r^2= 3.5D-01 10696 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10697 ----- ------------ --------------- ----- ------------ --------------- 10698 6 0.570635 1 Ne pz 4 -0.484421 1 Ne px 10699 5 0.311261 1 Ne py 9 0.226456 1 Ne pz 10700 7 -0.192242 1 Ne px 10701 10702 Vector 5 Occ=2.000000D+00 E=-9.121251D-01 10703 MO Center= -1.5D-17, 2.3D-17, 2.4D-17, r^2= 3.5D-01 10704 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10705 ----- ------------ --------------- ----- ------------ --------------- 10706 5 0.733942 1 Ne py 4 0.318901 1 Ne px 10707 8 0.291264 1 Ne py 10708 10709 Vector 6 Occ=0.000000D+00 E= 1.031589D+00 10710 MO Center= -1.5D-17, 3.8D-17, 9.5D-18, r^2= 1.1D+00 10711 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10712 ----- ------------ --------------- ----- ------------ --------------- 10713 8 -0.714253 1 Ne py 7 0.694172 1 Ne px 10714 5 0.517035 1 Ne py 4 -0.502499 1 Ne px 10715 9 -0.413717 1 Ne pz 6 0.299483 1 Ne pz 10716 10717 Vector 7 Occ=0.000000D+00 E= 1.031589D+00 10718 MO Center= -7.9D-17, -6.3D-17, 1.6D-18, r^2= 1.1D+00 10719 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10720 ----- ------------ --------------- ----- ------------ --------------- 10721 7 0.816053 1 Ne px 8 0.675076 1 Ne py 10722 4 -0.590726 1 Ne px 5 -0.488676 1 Ne py 10723 9 0.203776 1 Ne pz 10724 10725 Vector 8 Occ=0.000000D+00 E= 1.031589D+00 10726 MO Center= -7.1D-17, 2.2D-16, -3.4D-16, r^2= 1.1D+00 10727 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10728 ----- ------------ --------------- ----- ------------ --------------- 10729 9 0.974940 1 Ne pz 6 -0.705742 1 Ne pz 10730 8 -0.444195 1 Ne py 5 0.321545 1 Ne py 10731 10732 Vector 9 Occ=0.000000D+00 E= 1.287426D+00 10733 MO Center= 1.9D-16, -1.8D-16, 2.8D-16, r^2= 9.4D-01 10734 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10735 ----- ------------ --------------- ----- ------------ --------------- 10736 3 2.680101 1 Ne s 2 -1.464381 1 Ne s 10737 10 -0.574746 1 Ne dxx 13 -0.574746 1 Ne dyy 10738 15 -0.574746 1 Ne dzz 10739 10740 Vector 10 Occ=0.000000D+00 E= 2.969361D+00 10741 MO Center= 2.5D-17, 1.2D-16, 5.8D-18, r^2= 4.1D-01 10742 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10743 ----- ------------ --------------- ----- ------------ --------------- 10744 13 0.911463 1 Ne dyy 10 -0.796463 1 Ne dxx 10745 12 -0.169804 1 Ne dxz 10746 10747 Vector 11 Occ=0.000000D+00 E= 2.969361D+00 10748 MO Center= 1.7D-16, -1.3D-16, 9.6D-17, r^2= 4.1D-01 10749 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10750 ----- ------------ --------------- ----- ------------ --------------- 10751 14 1.088758 1 Ne dyz 12 -0.956190 1 Ne dxz 10752 11 0.929261 1 Ne dxy 10753 10754 Vector 12 Occ=0.000000D+00 E= 2.969361D+00 10755 MO Center= -1.1D-16, -2.1D-17, 4.1D-17, r^2= 4.1D-01 10756 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10757 ----- ------------ --------------- ----- ------------ --------------- 10758 11 1.425373 1 Ne dxy 12 0.700609 1 Ne dxz 10759 14 -0.575743 1 Ne dyz 15 -0.219934 1 Ne dzz 10760 10761 Vector 13 Occ=0.000000D+00 E= 2.969361D+00 10762 MO Center= -4.6D-17, -3.7D-17, 1.4D-18, r^2= 4.1D-01 10763 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10764 ----- ------------ --------------- ----- ------------ --------------- 10765 12 1.246898 1 Ne dxz 14 1.192524 1 Ne dyz 10766 10767 Vector 14 Occ=0.000000D+00 E= 2.969361D+00 10768 MO Center= -1.2D-17, -1.6D-17, 3.5D-18, r^2= 4.1D-01 10769 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10770 ----- ------------ --------------- ----- ------------ --------------- 10771 15 0.966736 1 Ne dzz 10 -0.589961 1 Ne dxx 10772 13 -0.376775 1 Ne dyy 11 0.302269 1 Ne dxy 10773 14 -0.219515 1 Ne dyz 10774 10775 Vector 15 Occ=0.000000D+00 E= 5.290230D+00 10776 MO Center= -1.7D-17, 1.9D-17, -1.2D-17, r^2= 5.4D-01 10777 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10778 ----- ------------ --------------- ----- ------------ --------------- 10779 3 2.599002 1 Ne s 10 -1.405021 1 Ne dxx 10780 13 -1.405021 1 Ne dyy 15 -1.405021 1 Ne dzz 10781 1 -0.438181 1 Ne s 2 0.424258 1 Ne s 10782 10783 10784 Task times cpu: 0.1s wall: 0.1s 10785 10786 10787 NWChem Input Module 10788 ------------------- 10789 10790 10791 10792 NWChem DFT Module 10793 ----------------- 10794 10795 10796 10797 10798 Summary of "ao basis" -> "ao basis" (cartesian) 10799 ------------------------------------------------------------------------------ 10800 Tag Description Shells Functions and Types 10801 ---------------- ------------------------------ ------ --------------------- 10802 Ne user specified 6 15 3s2p1d 10803 10804 10805 Caching 1-el integrals 10806 10807 General Information 10808 ------------------- 10809 SCF calculation type: DFT 10810 Wavefunction type: closed shell. 10811 No. of atoms : 1 10812 No. of electrons : 10 10813 Alpha electrons : 5 10814 Beta electrons : 5 10815 Charge : 0 10816 Spin multiplicity: 1 10817 Use of symmetry is: off; symmetry adaption is: off 10818 Maximum number of iterations: 30 10819 AO basis - number of functions: 15 10820 number of shells: 6 10821 Convergence on energy requested: 1.00D-06 10822 Convergence on density requested: 1.00D-05 10823 Convergence on gradient requested: 5.00D-04 10824 10825 XC Information 10826 -------------- 10827 Slater Exchange Functional 1.000 local 10828 VWN V Correlation Functional 1.000 local 10829 10830 Grid Information 10831 ---------------- 10832 Grid used for XC integration: medium 10833 Radial quadrature: Mura-Knowles 10834 Angular quadrature: Lebedev. 10835 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 10836 --- ---------- --------- --------- --------- 10837 Ne 0.50 49 3.0 434 10838 Grid pruning is: on 10839 Number of quadrature shells: 49 10840 Spatial weights used: Erf1 10841 10842 Convergence Information 10843 ----------------------- 10844 Convergence aids based upon iterative change in 10845 total energy or number of iterations. 10846 Levelshifting, if invoked, occurs when the 10847 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 10848 DIIS, if invoked, will attempt to extrapolate 10849 using up to (NFOCK): 10 stored Fock matrices. 10850 10851 Damping( 0%) Levelshifting(0.5) DIIS 10852 --------------- ------------------- --------------- 10853 dE on: start ASAP start 10854 dE off: 2 iters 30 iters 30 iters 10855 10856 10857 Screening Tolerance Information 10858 ------------------------------- 10859 Density screening/tol_rho: 1.00D-10 10860 AO Gaussian exp screening on grid/accAOfunc: 14 10861 CD Gaussian exp screening on grid/accCDfunc: 20 10862 XC Gaussian exp screening on grid/accXCfunc: 20 10863 Schwarz screening/accCoul: 1.00D-08 10864 10865 ================================== 10866 === Current Density Functional === 10867 ================================== 10868 10869 1.00000000 Hartree-Fock Exchange 10870 1.00000000 VWN3 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) 10871 10872 Superposition of Atomic Density Guess 10873 ------------------------------------- 10874 10875 Sum of atomic energies: -128.50462544 10876 10877 Non-variational initial energy 10878 ------------------------------ 10879 10880 Total energy = -128.504625 10881 1-e energy = -182.542959 10882 2-e energy = 54.038334 10883 HOMO = -0.852610 10884 LUMO = 1.078259 10885 10886 Time after variat. SCF: 4.3 10887 Time prior to 1st pass: 4.3 10888 10889 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 10890 Record size in doubles = 12289 No. of grid_pts per rec = 3070 10891 Max. records in memory = 3 Max. recs in file = 253312716 10892 10893 10894 Memory utilization after 1st SCF pass: 10895 Heap Space remaining (MW): 13.07 13069003 10896 Stack Space remaining (MW): 13.11 13107024 10897 10898 convergence iter energy DeltaE RMS-Dens Diis-err time 10899 ---------------- ----- ----------------- --------- --------- --------- ------ 10900 d= 0,ls=0.0,diis 1 -129.2516711211 -1.29D+02 3.34D-03 6.77D-03 4.3 10901 d= 0,ls=0.0,diis 2 -129.2520791165 -4.08D-04 9.44D-04 1.60D-03 4.3 10902 d= 0,ls=0.0,diis 3 -129.2521850551 -1.06D-04 4.31D-05 1.44D-06 4.4 10903 d= 0,ls=0.0,diis 4 -129.2521851120 -5.69D-08 1.54D-06 4.13D-09 4.4 10904 10905 10906 Total DFT energy = -129.252185111953 10907 One electron energy = -182.747701715711 10908 Coulomb energy = 66.339467522599 10909 Exchange-Corr. energy = -12.843950918841 10910 Nuclear repulsion energy = 0.000000000000 10911 10912 Numeric. integr. density = 9.999999412484 10913 10914 Total iterative time = 0.1s 10915 10916 10917 10918 DFT Final Molecular Orbital Analysis 10919 ------------------------------------ 10920 10921 Vector 1 Occ=2.000000D+00 E=-3.281762D+01 10922 MO Center= -4.2D-18, -1.7D-18, -1.2D-19, r^2= 9.5D-03 10923 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10924 ----- ------------ --------------- ----- ------------ --------------- 10925 1 1.000425 1 Ne s 10926 10927 Vector 2 Occ=2.000000D+00 E=-1.992678D+00 10928 MO Center= 6.9D-17, -9.0D-17, -5.9D-17, r^2= 2.7D-01 10929 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10930 ----- ------------ --------------- ----- ------------ --------------- 10931 2 0.581727 1 Ne s 3 0.487697 1 Ne s 10932 1 -0.257322 1 Ne s 10933 10934 Vector 3 Occ=2.000000D+00 E=-9.121251D-01 10935 MO Center= 4.3D-17, 1.5D-17, 8.0D-17, r^2= 3.5D-01 10936 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10937 ----- ------------ --------------- ----- ------------ --------------- 10938 6 0.775191 1 Ne pz 9 0.307634 1 Ne pz 10939 4 0.235741 1 Ne px 10940 10941 Vector 4 Occ=2.000000D+00 E=-9.121251D-01 10942 MO Center= -1.8D-17, 6.0D-17, -8.4D-17, r^2= 3.5D-01 10943 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10944 ----- ------------ --------------- ----- ------------ --------------- 10945 5 0.783540 1 Ne py 8 0.310947 1 Ne py 10946 4 0.190167 1 Ne px 10947 10948 Vector 5 Occ=2.000000D+00 E=-9.121251D-01 10949 MO Center= -1.0D-16, 6.6D-17, 7.3D-17, r^2= 3.5D-01 10950 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10951 ----- ------------ --------------- ----- ------------ --------------- 10952 4 0.751953 1 Ne px 7 0.298412 1 Ne px 10953 6 -0.221760 1 Ne pz 5 -0.206300 1 Ne py 10954 10955 Vector 6 Occ=0.000000D+00 E= 1.031589D+00 10956 MO Center= -1.4D-16, -1.4D-16, -4.2D-16, r^2= 1.1D+00 10957 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10958 ----- ------------ --------------- ----- ------------ --------------- 10959 9 1.005201 1 Ne pz 6 -0.727647 1 Ne pz 10960 7 0.289216 1 Ne px 8 0.262907 1 Ne py 10961 4 -0.209358 1 Ne px 5 -0.190314 1 Ne py 10962 10963 Vector 7 Occ=0.000000D+00 E= 1.031589D+00 10964 MO Center= 1.1D-16, -2.8D-17, -4.1D-17, r^2= 1.1D+00 10965 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10966 ----- ------------ --------------- ----- ------------ --------------- 10967 7 0.992435 1 Ne px 4 -0.718407 1 Ne px 10968 8 -0.378809 1 Ne py 5 0.274213 1 Ne py 10969 9 -0.186467 1 Ne pz 10970 10971 Vector 8 Occ=0.000000D+00 E= 1.031589D+00 10972 MO Center= -4.8D-17, -4.8D-17, -3.3D-17, r^2= 1.1D+00 10973 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10974 ----- ------------ --------------- ----- ------------ --------------- 10975 8 0.974976 1 Ne py 5 -0.705768 1 Ne py 10976 9 -0.343505 1 Ne pz 7 0.307604 1 Ne px 10977 6 0.248657 1 Ne pz 4 -0.222669 1 Ne px 10978 10979 Vector 9 Occ=0.000000D+00 E= 1.287426D+00 10980 MO Center= 2.1D-17, 3.2D-16, 4.5D-16, r^2= 9.4D-01 10981 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10982 ----- ------------ --------------- ----- ------------ --------------- 10983 3 2.680101 1 Ne s 2 -1.464381 1 Ne s 10984 10 -0.574746 1 Ne dxx 13 -0.574746 1 Ne dyy 10985 15 -0.574746 1 Ne dzz 10986 10987 Vector 10 Occ=0.000000D+00 E= 2.969361D+00 10988 MO Center= 6.7D-17, 4.9D-17, 1.2D-16, r^2= 4.1D-01 10989 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10990 ----- ------------ --------------- ----- ------------ --------------- 10991 14 1.635051 1 Ne dyz 12 0.462614 1 Ne dxz 10992 11 0.324390 1 Ne dxy 10993 10994 Vector 11 Occ=0.000000D+00 E= 2.969361D+00 10995 MO Center= 1.1D-16, -8.6D-17, 2.7D-17, r^2= 4.1D-01 10996 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10997 ----- ------------ --------------- ----- ------------ --------------- 10998 10 0.829812 1 Ne dxx 13 -0.723922 1 Ne dyy 10999 12 0.583081 1 Ne dxz 11 -0.457229 1 Ne dxy 11000 11001 Vector 12 Occ=0.000000D+00 E= 2.969361D+00 11002 MO Center= -1.1D-17, -6.9D-17, 8.6D-17, r^2= 4.1D-01 11003 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11004 ----- ------------ --------------- ----- ------------ --------------- 11005 12 1.312222 1 Ne dxz 11 -0.809258 1 Ne dxy 11006 13 0.410242 1 Ne dyy 10 -0.341938 1 Ne dxx 11007 14 -0.208335 1 Ne dyz 11008 11009 Vector 13 Occ=0.000000D+00 E= 2.969361D+00 11010 MO Center= -8.0D-18, 4.6D-17, 5.1D-17, r^2= 4.1D-01 11011 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11012 ----- ------------ --------------- ----- ------------ --------------- 11013 11 1.336674 1 Ne dxy 12 0.845197 1 Ne dxz 11014 14 -0.527617 1 Ne dyz 15 0.263503 1 Ne dzz 11015 13 -0.187124 1 Ne dyy 11016 11017 Vector 14 Occ=0.000000D+00 E= 2.969361D+00 11018 MO Center= -5.4D-17, -8.5D-17, 1.8D-17, r^2= 4.1D-01 11019 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11020 ----- ------------ --------------- ----- ------------ --------------- 11021 15 0.955120 1 Ne dzz 13 -0.521730 1 Ne dyy 11022 11 -0.494083 1 Ne dxy 10 -0.433390 1 Ne dxx 11023 11024 Vector 15 Occ=0.000000D+00 E= 5.290230D+00 11025 MO Center= 6.7D-18, -3.5D-18, 7.9D-18, r^2= 5.4D-01 11026 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11027 ----- ------------ --------------- ----- ------------ --------------- 11028 3 2.599002 1 Ne s 10 -1.405021 1 Ne dxx 11029 13 -1.405021 1 Ne dyy 15 -1.405021 1 Ne dzz 11030 1 -0.438181 1 Ne s 2 0.424258 1 Ne s 11031 11032 11033 Task times cpu: 0.1s wall: 0.1s 11034 11035 11036 NWChem Input Module 11037 ------------------- 11038 11039 11040 11041 NWChem DFT Module 11042 ----------------- 11043 11044 11045 11046 11047 Summary of "ao basis" -> "ao basis" (cartesian) 11048 ------------------------------------------------------------------------------ 11049 Tag Description Shells Functions and Types 11050 ---------------- ------------------------------ ------ --------------------- 11051 Ne user specified 6 15 3s2p1d 11052 11053 11054 Caching 1-el integrals 11055 11056 General Information 11057 ------------------- 11058 SCF calculation type: DFT 11059 Wavefunction type: closed shell. 11060 No. of atoms : 1 11061 No. of electrons : 10 11062 Alpha electrons : 5 11063 Beta electrons : 5 11064 Charge : 0 11065 Spin multiplicity: 1 11066 Use of symmetry is: off; symmetry adaption is: off 11067 Maximum number of iterations: 30 11068 AO basis - number of functions: 15 11069 number of shells: 6 11070 Convergence on energy requested: 1.00D-06 11071 Convergence on density requested: 1.00D-05 11072 Convergence on gradient requested: 5.00D-04 11073 11074 XC Information 11075 -------------- 11076 Slater Exchange Functional 1.000 local 11077 VWN V Correlation Functional 1.000 local 11078 11079 Grid Information 11080 ---------------- 11081 Grid used for XC integration: medium 11082 Radial quadrature: Mura-Knowles 11083 Angular quadrature: Lebedev. 11084 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 11085 --- ---------- --------- --------- --------- 11086 Ne 0.50 49 3.0 434 11087 Grid pruning is: on 11088 Number of quadrature shells: 49 11089 Spatial weights used: Erf1 11090 11091 Convergence Information 11092 ----------------------- 11093 Convergence aids based upon iterative change in 11094 total energy or number of iterations. 11095 Levelshifting, if invoked, occurs when the 11096 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 11097 DIIS, if invoked, will attempt to extrapolate 11098 using up to (NFOCK): 10 stored Fock matrices. 11099 11100 Damping( 0%) Levelshifting(0.5) DIIS 11101 --------------- ------------------- --------------- 11102 dE on: start ASAP start 11103 dE off: 2 iters 30 iters 30 iters 11104 11105 11106 Screening Tolerance Information 11107 ------------------------------- 11108 Density screening/tol_rho: 1.00D-10 11109 AO Gaussian exp screening on grid/accAOfunc: 14 11110 CD Gaussian exp screening on grid/accCDfunc: 20 11111 XC Gaussian exp screening on grid/accXCfunc: 20 11112 Schwarz screening/accCoul: 1.00D-08 11113 11114 ================================== 11115 === Current Density Functional === 11116 ================================== 11117 11118 1.00000000 Hartree-Fock Exchange 11119 1.00000000 VWN4 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) 11120 11121 Superposition of Atomic Density Guess 11122 ------------------------------------- 11123 11124 Sum of atomic energies: -128.50462544 11125 11126 Non-variational initial energy 11127 ------------------------------ 11128 11129 Total energy = -128.504625 11130 1-e energy = -182.542959 11131 2-e energy = 54.038334 11132 HOMO = -0.852610 11133 LUMO = 1.078259 11134 11135 Time after variat. SCF: 4.4 11136 Time prior to 1st pass: 4.4 11137 11138 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 11139 Record size in doubles = 12289 No. of grid_pts per rec = 3070 11140 Max. records in memory = 3 Max. recs in file = 253312716 11141 11142 11143 Memory utilization after 1st SCF pass: 11144 Heap Space remaining (MW): 13.07 13069003 11145 Stack Space remaining (MW): 13.11 13107024 11146 11147 convergence iter energy DeltaE RMS-Dens Diis-err time 11148 ---------------- ----- ----------------- --------- --------- --------- ------ 11149 d= 0,ls=0.0,diis 1 -129.2516711211 -1.29D+02 3.34D-03 6.77D-03 4.4 11150 d= 0,ls=0.0,diis 2 -129.2520791165 -4.08D-04 9.44D-04 1.60D-03 4.5 11151 d= 0,ls=0.0,diis 3 -129.2521850551 -1.06D-04 4.31D-05 1.44D-06 4.5 11152 d= 0,ls=0.0,diis 4 -129.2521851120 -5.69D-08 1.54D-06 4.13D-09 4.5 11153 11154 11155 Total DFT energy = -129.252185111953 11156 One electron energy = -182.747701715712 11157 Coulomb energy = 66.339467522600 11158 Exchange-Corr. energy = -12.843950918841 11159 Nuclear repulsion energy = 0.000000000000 11160 11161 Numeric. integr. density = 9.999999412484 11162 11163 Total iterative time = 0.1s 11164 11165 11166 11167 DFT Final Molecular Orbital Analysis 11168 ------------------------------------ 11169 11170 Vector 1 Occ=2.000000D+00 E=-3.281762D+01 11171 MO Center= 1.1D-17, 6.0D-18, 1.3D-18, r^2= 9.5D-03 11172 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11173 ----- ------------ --------------- ----- ------------ --------------- 11174 1 1.000425 1 Ne s 11175 11176 Vector 2 Occ=2.000000D+00 E=-1.992678D+00 11177 MO Center= -1.1D-16, 6.9D-18, -4.2D-17, r^2= 2.7D-01 11178 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11179 ----- ------------ --------------- ----- ------------ --------------- 11180 2 0.581727 1 Ne s 3 0.487697 1 Ne s 11181 1 -0.257322 1 Ne s 11182 11183 Vector 3 Occ=2.000000D+00 E=-9.121251D-01 11184 MO Center= 5.6D-17, -5.0D-17, 8.2D-17, r^2= 3.5D-01 11185 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11186 ----- ------------ --------------- ----- ------------ --------------- 11187 6 0.594055 1 Ne pz 4 0.522450 1 Ne px 11188 9 0.235750 1 Ne pz 7 0.207333 1 Ne px 11189 5 0.176960 1 Ne py 11190 11191 Vector 4 Occ=2.000000D+00 E=-9.121251D-01 11192 MO Center= -2.2D-17, 8.8D-18, 2.6D-18, r^2= 3.5D-01 11193 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11194 ----- ------------ --------------- ----- ------------ --------------- 11195 4 0.585232 1 Ne px 6 -0.549003 1 Ne pz 11196 7 0.232249 1 Ne px 9 -0.217871 1 Ne pz 11197 11198 Vector 5 Occ=2.000000D+00 E=-9.121251D-01 11199 MO Center= 4.3D-18, -5.1D-17, 7.0D-18, r^2= 3.5D-01 11200 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11201 ----- ------------ --------------- ----- ------------ --------------- 11202 5 0.782679 1 Ne py 8 0.310605 1 Ne py 11203 4 -0.204254 1 Ne px 11204 11205 Vector 6 Occ=0.000000D+00 E= 1.031589D+00 11206 MO Center= -1.6D-16, 3.4D-16, 1.1D-16, r^2= 1.1D+00 11207 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11208 ----- ------------ --------------- ----- ------------ --------------- 11209 8 0.935800 1 Ne py 5 -0.677409 1 Ne py 11210 7 -0.473480 1 Ne px 4 0.342744 1 Ne px 11211 9 0.251573 1 Ne pz 6 -0.182109 1 Ne pz 11212 11213 Vector 7 Occ=0.000000D+00 E= 1.031589D+00 11214 MO Center= -1.7D-17, -1.3D-17, 2.4D-18, r^2= 1.1D+00 11215 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11216 ----- ------------ --------------- ----- ------------ --------------- 11217 9 0.945941 1 Ne pz 6 -0.684750 1 Ne pz 11218 7 0.518005 1 Ne px 4 -0.374975 1 Ne px 11219 11220 Vector 8 Occ=0.000000D+00 E= 1.031589D+00 11221 MO Center= -5.6D-18, -6.4D-17, -5.5D-18, r^2= 1.1D+00 11222 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11223 ----- ------------ --------------- ----- ------------ --------------- 11224 7 0.818951 1 Ne px 4 -0.592825 1 Ne px 11225 8 0.536108 1 Ne py 9 -0.452881 1 Ne pz 11226 5 -0.388079 1 Ne py 6 0.327833 1 Ne pz 11227 11228 Vector 9 Occ=0.000000D+00 E= 1.287426D+00 11229 MO Center= 1.5D-16, -3.2D-16, -6.3D-17, r^2= 9.4D-01 11230 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11231 ----- ------------ --------------- ----- ------------ --------------- 11232 3 2.680101 1 Ne s 2 -1.464381 1 Ne s 11233 10 -0.574746 1 Ne dxx 13 -0.574746 1 Ne dyy 11234 15 -0.574746 1 Ne dzz 11235 11236 Vector 10 Occ=0.000000D+00 E= 2.969361D+00 11237 MO Center= 1.8D-17, -2.2D-16, -7.6D-17, r^2= 4.1D-01 11238 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11239 ----- ------------ --------------- ----- ------------ --------------- 11240 14 1.605519 1 Ne dyz 11 0.515782 1 Ne dxy 11241 15 0.225691 1 Ne dzz 11242 11243 Vector 11 Occ=0.000000D+00 E= 2.969361D+00 11244 MO Center= -2.2D-17, -1.1D-16, -2.7D-17, r^2= 4.1D-01 11245 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11246 ----- ------------ --------------- ----- ------------ --------------- 11247 13 0.952359 1 Ne dyy 10 -0.673423 1 Ne dxx 11248 12 -0.326724 1 Ne dxz 15 -0.278936 1 Ne dzz 11249 11250 Vector 12 Occ=0.000000D+00 E= 2.969361D+00 11251 MO Center= -1.1D-17, -1.4D-18, -2.0D-17, r^2= 4.1D-01 11252 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11253 ----- ------------ --------------- ----- ------------ --------------- 11254 12 1.231221 1 Ne dxz 11 -1.086037 1 Ne dxy 11255 14 0.459562 1 Ne dyz 15 -0.170422 1 Ne dzz 11256 11257 Vector 13 Occ=0.000000D+00 E= 2.969361D+00 11258 MO Center= -3.7D-17, 1.2D-17, 6.2D-17, r^2= 4.1D-01 11259 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11260 ----- ------------ --------------- ----- ------------ --------------- 11261 12 0.835754 1 Ne dxz 15 0.718221 1 Ne dzz 11262 10 -0.652867 1 Ne dxx 11 0.467847 1 Ne dxy 11263 14 -0.435821 1 Ne dyz 11264 11265 Vector 14 Occ=0.000000D+00 E= 2.969361D+00 11266 MO Center= 1.9D-17, 3.3D-17, 2.6D-17, r^2= 4.1D-01 11267 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11268 ----- ------------ --------------- ----- ------------ --------------- 11269 11 1.153165 1 Ne dxy 12 0.822267 1 Ne dxz 11270 15 -0.571291 1 Ne dzz 10 0.319733 1 Ne dxx 11271 13 0.251558 1 Ne dyy 11272 11273 Vector 15 Occ=0.000000D+00 E= 5.290230D+00 11274 MO Center= -1.6D-17, 3.3D-17, -1.1D-18, r^2= 5.4D-01 11275 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11276 ----- ------------ --------------- ----- ------------ --------------- 11277 3 2.599002 1 Ne s 10 -1.405021 1 Ne dxx 11278 13 -1.405021 1 Ne dyy 15 -1.405021 1 Ne dzz 11279 1 -0.438181 1 Ne s 2 0.424258 1 Ne s 11280 11281 11282 Task times cpu: 0.1s wall: 0.1s 11283 11284 11285 NWChem Input Module 11286 ------------------- 11287 11288 11289 11290 NWChem DFT Module 11291 ----------------- 11292 11293 11294 11295 11296 Summary of "ao basis" -> "ao basis" (cartesian) 11297 ------------------------------------------------------------------------------ 11298 Tag Description Shells Functions and Types 11299 ---------------- ------------------------------ ------ --------------------- 11300 Ne user specified 6 15 3s2p1d 11301 11302 11303 Caching 1-el integrals 11304 11305 General Information 11306 ------------------- 11307 SCF calculation type: DFT 11308 Wavefunction type: closed shell. 11309 No. of atoms : 1 11310 No. of electrons : 10 11311 Alpha electrons : 5 11312 Beta electrons : 5 11313 Charge : 0 11314 Spin multiplicity: 1 11315 Use of symmetry is: off; symmetry adaption is: off 11316 Maximum number of iterations: 30 11317 AO basis - number of functions: 15 11318 number of shells: 6 11319 Convergence on energy requested: 1.00D-06 11320 Convergence on density requested: 1.00D-05 11321 Convergence on gradient requested: 5.00D-04 11322 11323 XC Information 11324 -------------- 11325 Slater Exchange Functional 1.000 local 11326 VWN V Correlation Functional 1.000 local 11327 11328 Grid Information 11329 ---------------- 11330 Grid used for XC integration: medium 11331 Radial quadrature: Mura-Knowles 11332 Angular quadrature: Lebedev. 11333 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 11334 --- ---------- --------- --------- --------- 11335 Ne 0.50 49 3.0 434 11336 Grid pruning is: on 11337 Number of quadrature shells: 49 11338 Spatial weights used: Erf1 11339 11340 Convergence Information 11341 ----------------------- 11342 Convergence aids based upon iterative change in 11343 total energy or number of iterations. 11344 Levelshifting, if invoked, occurs when the 11345 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 11346 DIIS, if invoked, will attempt to extrapolate 11347 using up to (NFOCK): 10 stored Fock matrices. 11348 11349 Damping( 0%) Levelshifting(0.5) DIIS 11350 --------------- ------------------- --------------- 11351 dE on: start ASAP start 11352 dE off: 2 iters 30 iters 30 iters 11353 11354 11355 Screening Tolerance Information 11356 ------------------------------- 11357 Density screening/tol_rho: 1.00D-10 11358 AO Gaussian exp screening on grid/accAOfunc: 14 11359 CD Gaussian exp screening on grid/accCDfunc: 20 11360 XC Gaussian exp screening on grid/accXCfunc: 20 11361 Schwarz screening/accCoul: 1.00D-08 11362 11363 ================================== 11364 === Current Density Functional === 11365 ================================== 11366 11367 1.00000000 Hartree-Fock Exchange 11368 1.00000000 VWN5 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) 11369 11370 Superposition of Atomic Density Guess 11371 ------------------------------------- 11372 11373 Sum of atomic energies: -128.50462544 11374 11375 Non-variational initial energy 11376 ------------------------------ 11377 11378 Total energy = -128.504625 11379 1-e energy = -182.542959 11380 2-e energy = 54.038334 11381 HOMO = -0.852610 11382 LUMO = 1.078259 11383 11384 Time after variat. SCF: 4.5 11385 Time prior to 1st pass: 4.5 11386 11387 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 11388 Record size in doubles = 12289 No. of grid_pts per rec = 3070 11389 Max. records in memory = 3 Max. recs in file = 253312716 11390 11391 11392 Memory utilization after 1st SCF pass: 11393 Heap Space remaining (MW): 13.07 13069003 11394 Stack Space remaining (MW): 13.11 13107024 11395 11396 convergence iter energy DeltaE RMS-Dens Diis-err time 11397 ---------------- ----- ----------------- --------- --------- --------- ------ 11398 d= 0,ls=0.0,diis 1 -129.2516711211 -1.29D+02 3.34D-03 6.77D-03 4.5 11399 d= 0,ls=0.0,diis 2 -129.2520791165 -4.08D-04 9.44D-04 1.60D-03 4.6 11400 d= 0,ls=0.0,diis 3 -129.2521850551 -1.06D-04 4.31D-05 1.44D-06 4.6 11401 d= 0,ls=0.0,diis 4 -129.2521851120 -5.69D-08 1.54D-06 4.13D-09 4.6 11402 11403 11404 Total DFT energy = -129.252185111953 11405 One electron energy = -182.747701715712 11406 Coulomb energy = 66.339467522600 11407 Exchange-Corr. energy = -12.843950918841 11408 Nuclear repulsion energy = 0.000000000000 11409 11410 Numeric. integr. density = 9.999999412484 11411 11412 Total iterative time = 0.1s 11413 11414 11415 11416 DFT Final Molecular Orbital Analysis 11417 ------------------------------------ 11418 11419 Vector 1 Occ=2.000000D+00 E=-3.281762D+01 11420 MO Center= -5.3D-18, -3.0D-18, -5.9D-19, r^2= 9.5D-03 11421 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11422 ----- ------------ --------------- ----- ------------ --------------- 11423 1 1.000425 1 Ne s 11424 11425 Vector 2 Occ=2.000000D+00 E=-1.992678D+00 11426 MO Center= 1.0D-16, -6.8D-17, -1.2D-17, r^2= 2.7D-01 11427 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11428 ----- ------------ --------------- ----- ------------ --------------- 11429 2 0.581727 1 Ne s 3 0.487697 1 Ne s 11430 1 -0.257322 1 Ne s 11431 11432 Vector 3 Occ=2.000000D+00 E=-9.121251D-01 11433 MO Center= -2.9D-17, 5.7D-17, -1.6D-17, r^2= 3.5D-01 11434 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11435 ----- ------------ --------------- ----- ------------ --------------- 11436 4 0.773785 1 Ne px 7 0.307075 1 Ne px 11437 5 0.220926 1 Ne py 11438 11439 Vector 4 Occ=2.000000D+00 E=-9.121251D-01 11440 MO Center= 2.1D-17, 1.4D-16, 1.3D-16, r^2= 3.5D-01 11441 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11442 ----- ------------ --------------- ----- ------------ --------------- 11443 6 0.609179 1 Ne pz 5 0.529709 1 Ne py 11444 9 0.241752 1 Ne pz 8 0.210214 1 Ne py 11445 11446 Vector 5 Occ=2.000000D+00 E=-9.121251D-01 11447 MO Center= -1.5D-17, 4.1D-17, -2.0D-17, r^2= 3.5D-01 11448 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11449 ----- ------------ --------------- ----- ------------ --------------- 11450 5 0.572512 1 Ne py 6 -0.525787 1 Ne pz 11451 4 -0.230105 1 Ne px 8 0.227201 1 Ne py 11452 9 -0.208658 1 Ne pz 11453 11454 Vector 6 Occ=0.000000D+00 E= 1.031589D+00 11455 MO Center= 2.6D-16, -6.8D-17, -1.2D-16, r^2= 1.1D+00 11456 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11457 ----- ------------ --------------- ----- ------------ --------------- 11458 7 0.908101 1 Ne px 4 -0.657358 1 Ne px 11459 9 -0.502724 1 Ne pz 6 0.363913 1 Ne pz 11460 8 -0.292943 1 Ne py 5 0.212056 1 Ne py 11461 11462 Vector 7 Occ=0.000000D+00 E= 1.031589D+00 11463 MO Center= -1.5D-16, -3.8D-16, -1.1D-16, r^2= 1.1D+00 11464 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11465 ----- ------------ --------------- ----- ------------ --------------- 11466 8 0.976056 1 Ne py 5 -0.706550 1 Ne py 11467 7 0.418713 1 Ne px 4 -0.303099 1 Ne px 11468 9 0.187587 1 Ne pz 11469 11470 Vector 8 Occ=0.000000D+00 E= 1.031589D+00 11471 MO Center= -1.0D-16, 5.1D-17, -2.2D-16, r^2= 1.1D+00 11472 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11473 ----- ------------ --------------- ----- ------------ --------------- 11474 9 0.935561 1 Ne pz 6 -0.677236 1 Ne pz 11475 7 0.404013 1 Ne px 8 -0.353119 1 Ne py 11476 4 -0.292458 1 Ne px 5 0.255617 1 Ne py 11477 11478 Vector 9 Occ=0.000000D+00 E= 1.287426D+00 11479 MO Center= -1.9D-17, 3.6D-16, 5.1D-16, r^2= 9.4D-01 11480 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11481 ----- ------------ --------------- ----- ------------ --------------- 11482 3 2.680101 1 Ne s 2 -1.464381 1 Ne s 11483 10 -0.574746 1 Ne dxx 13 -0.574746 1 Ne dyy 11484 15 -0.574746 1 Ne dzz 11485 11486 Vector 10 Occ=0.000000D+00 E= 2.969361D+00 11487 MO Center= -3.9D-18, 2.4D-17, -1.1D-17, r^2= 4.1D-01 11488 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11489 ----- ------------ --------------- ----- ------------ --------------- 11490 14 1.354806 1 Ne dyz 11 0.974462 1 Ne dxy 11491 10 0.265525 1 Ne dxx 13 -0.161974 1 Ne dyy 11492 11493 Vector 11 Occ=0.000000D+00 E= 2.969361D+00 11494 MO Center= -6.5D-17, 1.3D-16, -3.5D-17, r^2= 4.1D-01 11495 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11496 ----- ------------ --------------- ----- ------------ --------------- 11497 12 0.878101 1 Ne dxz 10 0.721979 1 Ne dxx 11498 13 -0.723966 1 Ne dyy 14 -0.277312 1 Ne dyz 11499 11 -0.247525 1 Ne dxy 11500 11501 Vector 12 Occ=0.000000D+00 E= 2.969361D+00 11502 MO Center= -6.5D-17, -3.5D-17, 9.2D-17, r^2= 4.1D-01 11503 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11504 ----- ------------ --------------- ----- ------------ --------------- 11505 11 1.118158 1 Ne dxy 14 -0.982243 1 Ne dyz 11506 12 -0.708666 1 Ne dxz 10 0.305685 1 Ne dxx 11507 15 -0.177245 1 Ne dzz 11508 11509 Vector 13 Occ=0.000000D+00 E= 2.969361D+00 11510 MO Center= 7.7D-17, -3.2D-17, -3.2D-19, r^2= 4.1D-01 11511 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11512 ----- ------------ --------------- ----- ------------ --------------- 11513 12 1.308512 1 Ne dxz 11 0.800943 1 Ne dxy 11514 13 0.365788 1 Ne dyy 10 -0.358551 1 Ne dxx 11515 14 -0.348511 1 Ne dyz 11516 11517 Vector 14 Occ=0.000000D+00 E= 2.969361D+00 11518 MO Center= -1.5D-17, 2.1D-17, 3.2D-17, r^2= 4.1D-01 11519 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11520 ----- ------------ --------------- ----- ------------ --------------- 11521 15 0.978675 1 Ne dzz 13 -0.547120 1 Ne dyy 11522 10 -0.431556 1 Ne dxx 11 0.312036 1 Ne dxy 11523 11524 Vector 15 Occ=0.000000D+00 E= 5.290230D+00 11525 MO Center= 1.6D-17, -5.6D-18, 1.3D-17, r^2= 5.4D-01 11526 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11527 ----- ------------ --------------- ----- ------------ --------------- 11528 3 2.599002 1 Ne s 10 -1.405021 1 Ne dxx 11529 13 -1.405021 1 Ne dyy 15 -1.405021 1 Ne dzz 11530 1 -0.438181 1 Ne s 2 0.424258 1 Ne s 11531 11532 11533 Task times cpu: 0.1s wall: 0.1s 11534 11535 11536 NWChem Input Module 11537 ------------------- 11538 11539 11540 11541 NWChem DFT Module 11542 ----------------- 11543 11544 11545 11546 11547 Summary of "ao basis" -> "ao basis" (cartesian) 11548 ------------------------------------------------------------------------------ 11549 Tag Description Shells Functions and Types 11550 ---------------- ------------------------------ ------ --------------------- 11551 Ne user specified 6 15 3s2p1d 11552 11553 11554 Caching 1-el integrals 11555 11556 General Information 11557 ------------------- 11558 SCF calculation type: DFT 11559 Wavefunction type: closed shell. 11560 No. of atoms : 1 11561 No. of electrons : 10 11562 Alpha electrons : 5 11563 Beta electrons : 5 11564 Charge : 0 11565 Spin multiplicity: 1 11566 Use of symmetry is: off; symmetry adaption is: off 11567 Maximum number of iterations: 30 11568 AO basis - number of functions: 15 11569 number of shells: 6 11570 Convergence on energy requested: 1.00D-06 11571 Convergence on density requested: 1.00D-05 11572 Convergence on gradient requested: 5.00D-04 11573 11574 XC Information 11575 -------------- 11576 Slater Exchange Functional 1.000 local 11577 VWN V Correlation Functional 1.000 local 11578 11579 Grid Information 11580 ---------------- 11581 Grid used for XC integration: medium 11582 Radial quadrature: Mura-Knowles 11583 Angular quadrature: Lebedev. 11584 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 11585 --- ---------- --------- --------- --------- 11586 Ne 0.50 49 3.0 434 11587 Grid pruning is: on 11588 Number of quadrature shells: 49 11589 Spatial weights used: Erf1 11590 11591 Convergence Information 11592 ----------------------- 11593 Convergence aids based upon iterative change in 11594 total energy or number of iterations. 11595 Levelshifting, if invoked, occurs when the 11596 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 11597 DIIS, if invoked, will attempt to extrapolate 11598 using up to (NFOCK): 10 stored Fock matrices. 11599 11600 Damping( 0%) Levelshifting(0.5) DIIS 11601 --------------- ------------------- --------------- 11602 dE on: start ASAP start 11603 dE off: 2 iters 30 iters 30 iters 11604 11605 11606 Screening Tolerance Information 11607 ------------------------------- 11608 Density screening/tol_rho: 1.00D-10 11609 AO Gaussian exp screening on grid/accAOfunc: 14 11610 CD Gaussian exp screening on grid/accCDfunc: 20 11611 XC Gaussian exp screening on grid/accXCfunc: 20 11612 Schwarz screening/accCoul: 1.00D-08 11613 11614 ================================== 11615 === Current Density Functional === 11616 ================================== 11617 11618 1.00000000 Hartree-Fock Exchange 11619 1.00000000 PW91 LDA Correlation (JP Perdew, Y Wang, Phys.Rev.B 45, 13244 (1992) doi:10.1103/PhysRevB.45.13244) 11620 11621 Superposition of Atomic Density Guess 11622 ------------------------------------- 11623 11624 Sum of atomic energies: -128.50462544 11625 11626 Non-variational initial energy 11627 ------------------------------ 11628 11629 Total energy = -128.504625 11630 1-e energy = -182.542959 11631 2-e energy = 54.038334 11632 HOMO = -0.852610 11633 LUMO = 1.078259 11634 11635 Time after variat. SCF: 4.6 11636 Time prior to 1st pass: 4.6 11637 11638 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 11639 Record size in doubles = 12289 No. of grid_pts per rec = 3070 11640 Max. records in memory = 3 Max. recs in file = 253312716 11641 11642 11643 Memory utilization after 1st SCF pass: 11644 Heap Space remaining (MW): 13.07 13069003 11645 Stack Space remaining (MW): 13.11 13107024 11646 11647 convergence iter energy DeltaE RMS-Dens Diis-err time 11648 ---------------- ----- ----------------- --------- --------- --------- ------ 11649 d= 0,ls=0.0,diis 1 -129.2480843465 -1.29D+02 3.31D-03 6.64D-03 4.7 11650 d= 0,ls=0.0,diis 2 -129.2484835258 -3.99D-04 9.35D-04 1.57D-03 4.7 11651 d= 0,ls=0.0,diis 3 -129.2485872561 -1.04D-04 4.28D-05 1.40D-06 4.7 11652 d= 0,ls=0.0,diis 4 -129.2485873114 -5.54D-08 1.50D-06 4.09D-09 4.7 11653 11654 11655 Total DFT energy = -129.248587311420 11656 One electron energy = -182.745614585228 11657 Coulomb energy = 66.337056542248 11658 Exchange-Corr. energy = -12.840029268440 11659 Nuclear repulsion energy = 0.000000000000 11660 11661 Numeric. integr. density = 9.999999412257 11662 11663 Total iterative time = 0.1s 11664 11665 11666 11667 DFT Final Molecular Orbital Analysis 11668 ------------------------------------ 11669 11670 Vector 1 Occ=2.000000D+00 E=-3.281754D+01 11671 MO Center= -3.9D-18, -8.4D-18, -9.0D-19, r^2= 9.5D-03 11672 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11673 ----- ------------ --------------- ----- ------------ --------------- 11674 1 1.000425 1 Ne s 11675 11676 Vector 2 Occ=2.000000D+00 E=-1.992419D+00 11677 MO Center= -2.1D-17, 8.8D-17, 4.1D-17, r^2= 2.7D-01 11678 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11679 ----- ------------ --------------- ----- ------------ --------------- 11680 2 0.581694 1 Ne s 3 0.487772 1 Ne s 11681 1 -0.257323 1 Ne s 11682 11683 Vector 3 Occ=2.000000D+00 E=-9.118805D-01 11684 MO Center= 4.9D-17, -1.2D-16, 9.1D-17, r^2= 3.5D-01 11685 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11686 ----- ------------ --------------- ----- ------------ --------------- 11687 5 0.769174 1 Ne py 8 0.305322 1 Ne py 11688 6 -0.255845 1 Ne pz 11689 11690 Vector 4 Occ=2.000000D+00 E=-9.118805D-01 11691 MO Center= -1.3D-17, -5.3D-17, -2.2D-18, r^2= 3.5D-01 11692 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11693 ----- ------------ --------------- ----- ------------ --------------- 11694 6 0.642172 1 Ne pz 4 0.445230 1 Ne px 11695 9 0.254909 1 Ne pz 5 0.215599 1 Ne py 11696 7 0.176733 1 Ne px 11697 11698 Vector 5 Occ=2.000000D+00 E=-9.118805D-01 11699 MO Center= 9.8D-17, -1.8D-17, -1.1D-16, r^2= 3.5D-01 11700 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11701 ----- ------------ --------------- ----- ------------ --------------- 11702 4 0.677389 1 Ne px 6 -0.423386 1 Ne pz 11703 7 0.268888 1 Ne px 9 -0.168062 1 Ne pz 11704 11705 Vector 6 Occ=0.000000D+00 E= 1.031656D+00 11706 MO Center= -5.2D-17, 1.8D-16, 6.3D-17, r^2= 1.1D+00 11707 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11708 ----- ------------ --------------- ----- ------------ --------------- 11709 8 1.022820 1 Ne py 5 -0.740459 1 Ne py 11710 7 -0.299866 1 Ne px 4 0.217084 1 Ne px 11711 9 0.164543 1 Ne pz 11712 11713 Vector 7 Occ=0.000000D+00 E= 1.031656D+00 11714 MO Center= -8.0D-17, -2.8D-17, 2.5D-16, r^2= 1.1D+00 11715 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11716 ----- ------------ --------------- ----- ------------ --------------- 11717 9 1.018685 1 Ne pz 6 -0.737465 1 Ne pz 11718 7 -0.260279 1 Ne px 8 -0.240185 1 Ne py 11719 4 0.188426 1 Ne px 5 0.173879 1 Ne py 11720 11721 Vector 8 Occ=0.000000D+00 E= 1.031656D+00 11722 MO Center= -5.3D-17, -2.9D-17, 1.4D-17, r^2= 1.1D+00 11723 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11724 ----- ------------ --------------- ----- ------------ --------------- 11725 7 1.002741 1 Ne px 4 -0.725923 1 Ne px 11726 9 0.313624 1 Ne pz 8 0.243526 1 Ne py 11727 6 -0.227044 1 Ne pz 5 -0.176298 1 Ne py 11728 11729 Vector 9 Occ=0.000000D+00 E= 1.287507D+00 11730 MO Center= 1.7D-16, -9.6D-17, -3.3D-16, r^2= 9.4D-01 11731 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11732 ----- ------------ --------------- ----- ------------ --------------- 11733 3 2.680139 1 Ne s 2 -1.464387 1 Ne s 11734 10 -0.574773 1 Ne dxx 13 -0.574773 1 Ne dyy 11735 15 -0.574773 1 Ne dzz 11736 11737 Vector 10 Occ=0.000000D+00 E= 2.969603D+00 11738 MO Center= 1.3D-16, -2.3D-17, -5.2D-17, r^2= 4.1D-01 11739 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11740 ----- ------------ --------------- ----- ------------ --------------- 11741 10 0.786923 1 Ne dxx 13 -0.790276 1 Ne dyy 11742 12 -0.581059 1 Ne dxz 14 -0.319559 1 Ne dyz 11743 11 0.269558 1 Ne dxy 11744 11745 Vector 11 Occ=0.000000D+00 E= 2.969603D+00 11746 MO Center= -1.1D-17, 1.9D-17, 4.4D-17, r^2= 4.1D-01 11747 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11748 ----- ------------ --------------- ----- ------------ --------------- 11749 11 0.991031 1 Ne dxy 12 -0.958944 1 Ne dxz 11750 14 -0.784251 1 Ne dyz 13 0.380739 1 Ne dyy 11751 10 -0.300309 1 Ne dxx 11752 11753 Vector 12 Occ=0.000000D+00 E= 2.969603D+00 11754 MO Center= 8.5D-17, -1.2D-16, 8.1D-17, r^2= 4.1D-01 11755 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11756 ----- ------------ --------------- ----- ------------ --------------- 11757 14 1.440729 1 Ne dyz 12 -0.931136 1 Ne dxz 11758 11 0.195902 1 Ne dxy 11759 11760 Vector 13 Occ=0.000000D+00 E= 2.969603D+00 11761 MO Center= -1.5D-17, -6.2D-17, 5.1D-17, r^2= 4.1D-01 11762 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11763 ----- ------------ --------------- ----- ------------ --------------- 11764 11 1.326667 1 Ne dxy 12 0.914427 1 Ne dxz 11765 14 0.452390 1 Ne dyz 15 -0.229348 1 Ne dzz 11766 10 0.216308 1 Ne dxx 11767 11768 Vector 14 Occ=0.000000D+00 E= 2.969603D+00 11769 MO Center= 4.7D-17, -6.2D-17, -3.7D-17, r^2= 4.1D-01 11770 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11771 ----- ------------ --------------- ----- ------------ --------------- 11772 15 0.968001 1 Ne dzz 10 -0.488205 1 Ne dxx 11773 13 -0.479796 1 Ne dyy 11 0.383108 1 Ne dxy 11774 12 0.199011 1 Ne dxz 11775 11776 Vector 15 Occ=0.000000D+00 E= 5.290401D+00 11777 MO Center= -1.6D-17, 1.4D-17, -1.4D-18, r^2= 5.4D-01 11778 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11779 ----- ------------ --------------- ----- ------------ --------------- 11780 3 2.598949 1 Ne s 10 -1.405010 1 Ne dxx 11781 13 -1.405010 1 Ne dyy 15 -1.405010 1 Ne dzz 11782 1 -0.438179 1 Ne s 2 0.424284 1 Ne s 11783 11784 11785 Task times cpu: 0.1s wall: 0.1s 11786 11787 11788 NWChem Input Module 11789 ------------------- 11790 11791 11792 11793 NWChem DFT Module 11794 ----------------- 11795 11796 11797 11798 11799 Summary of "ao basis" -> "ao basis" (cartesian) 11800 ------------------------------------------------------------------------------ 11801 Tag Description Shells Functions and Types 11802 ---------------- ------------------------------ ------ --------------------- 11803 Ne user specified 6 15 3s2p1d 11804 11805 11806 Caching 1-el integrals 11807 11808 General Information 11809 ------------------- 11810 SCF calculation type: DFT 11811 Wavefunction type: closed shell. 11812 No. of atoms : 1 11813 No. of electrons : 10 11814 Alpha electrons : 5 11815 Beta electrons : 5 11816 Charge : 0 11817 Spin multiplicity: 1 11818 Use of symmetry is: off; symmetry adaption is: off 11819 Maximum number of iterations: 30 11820 AO basis - number of functions: 15 11821 number of shells: 6 11822 Convergence on energy requested: 1.00D-06 11823 Convergence on density requested: 1.00D-05 11824 Convergence on gradient requested: 5.00D-04 11825 11826 XC Information 11827 -------------- 11828 Slater Exchange Functional 1.000 local 11829 VWN V Correlation Functional 1.000 local 11830 11831 Grid Information 11832 ---------------- 11833 Grid used for XC integration: medium 11834 Radial quadrature: Mura-Knowles 11835 Angular quadrature: Lebedev. 11836 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 11837 --- ---------- --------- --------- --------- 11838 Ne 0.50 49 3.0 434 11839 Grid pruning is: on 11840 Number of quadrature shells: 49 11841 Spatial weights used: Erf1 11842 11843 Convergence Information 11844 ----------------------- 11845 Convergence aids based upon iterative change in 11846 total energy or number of iterations. 11847 Levelshifting, if invoked, occurs when the 11848 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 11849 DIIS, if invoked, will attempt to extrapolate 11850 using up to (NFOCK): 10 stored Fock matrices. 11851 11852 Damping( 0%) Levelshifting(0.5) DIIS 11853 --------------- ------------------- --------------- 11854 dE on: start ASAP start 11855 dE off: 2 iters 30 iters 30 iters 11856 11857 11858 Screening Tolerance Information 11859 ------------------------------- 11860 Density screening/tol_rho: 1.00D-10 11861 AO Gaussian exp screening on grid/accAOfunc: 14 11862 CD Gaussian exp screening on grid/accCDfunc: 20 11863 XC Gaussian exp screening on grid/accXCfunc: 20 11864 Schwarz screening/accCoul: 1.00D-08 11865 11866 ================================== 11867 === Current Density Functional === 11868 ================================== 11869 11870 1.00000000 Hartree-Fock Exchange 11871 1.00000000 B97 Correlation (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) 11872 11873 Superposition of Atomic Density Guess 11874 ------------------------------------- 11875 11876 Sum of atomic energies: -128.50462544 11877 11878 Non-variational initial energy 11879 ------------------------------ 11880 11881 Total energy = -128.504625 11882 1-e energy = -182.542959 11883 2-e energy = 54.038334 11884 HOMO = -0.852610 11885 LUMO = 1.078259 11886 11887 Time after variat. SCF: 4.7 11888 Time prior to 1st pass: 4.7 11889 11890 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 11891 Record size in doubles = 12289 No. of grid_pts per rec = 3070 11892 Max. records in memory = 3 Max. recs in file = 253312716 11893 11894 11895 Memory utilization after 1st SCF pass: 11896 Heap Space remaining (MW): 13.07 13069003 11897 Stack Space remaining (MW): 13.11 13107024 11898 11899 convergence iter energy DeltaE RMS-Dens Diis-err time 11900 ---------------- ----- ----------------- --------- --------- --------- ------ 11901 d= 0,ls=0.0,diis 1 -128.9883223090 -1.29D+02 2.61D-03 3.71D-03 4.8 11902 d= 0,ls=0.0,diis 2 -128.9885647682 -2.42D-04 7.11D-04 9.42D-04 4.8 11903 d= 0,ls=0.0,diis 3 -128.9886259105 -6.11D-05 3.65D-05 1.49D-06 4.8 11904 d= 0,ls=0.0,diis 4 -128.9886259662 -5.57D-08 1.83D-06 2.54D-09 4.8 11905 11906 11907 Total DFT energy = -128.988625966188 11908 One electron energy = -182.702095341805 11909 Coulomb energy = 66.286398106130 11910 Exchange-Corr. energy = -12.572928730512 11911 Nuclear repulsion energy = 0.000000000000 11912 11913 Numeric. integr. density = 9.999999407923 11914 11915 Total iterative time = 0.1s 11916 11917 11918 11919 DFT Final Molecular Orbital Analysis 11920 ------------------------------------ 11921 11922 Vector 1 Occ=2.000000D+00 E=-3.278816D+01 11923 MO Center= -8.9D-18, -8.0D-18, 3.1D-19, r^2= 9.5D-03 11924 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11925 ----- ------------ --------------- ----- ------------ --------------- 11926 1 1.000344 1 Ne s 11927 11928 Vector 2 Occ=2.000000D+00 E=-1.979112D+00 11929 MO Center= 4.8D-17, 2.8D-17, -5.5D-17, r^2= 2.7D-01 11930 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11931 ----- ------------ --------------- ----- ------------ --------------- 11932 2 0.580664 1 Ne s 3 0.489206 1 Ne s 11933 1 -0.257377 1 Ne s 11934 11935 Vector 3 Occ=2.000000D+00 E=-8.992962D-01 11936 MO Center= 1.7D-17, 4.8D-17, 5.4D-17, r^2= 3.5D-01 11937 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11938 ----- ------------ --------------- ----- ------------ --------------- 11939 4 0.575735 1 Ne px 6 0.525641 1 Ne pz 11940 7 0.229620 1 Ne px 5 0.218952 1 Ne py 11941 9 0.209641 1 Ne pz 11942 11943 Vector 4 Occ=2.000000D+00 E=-8.992962D-01 11944 MO Center= 3.2D-17, 1.0D-17, -2.7D-17, r^2= 3.5D-01 11945 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11946 ----- ------------ --------------- ----- ------------ --------------- 11947 6 -0.594179 1 Ne pz 4 0.549808 1 Ne px 11948 9 -0.236976 1 Ne pz 7 0.219279 1 Ne px 11949 11950 Vector 5 Occ=2.000000D+00 E=-8.992962D-01 11951 MO Center= -3.0D-17, -5.5D-17, 3.6D-17, r^2= 3.5D-01 11952 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11953 ----- ------------ --------------- ----- ------------ --------------- 11954 5 0.779357 1 Ne py 8 0.310830 1 Ne py 11955 6 -0.162363 1 Ne pz 11956 11957 Vector 6 Occ=0.000000D+00 E= 1.042062D+00 11958 MO Center= 1.4D-16, -2.0D-17, -4.1D-16, r^2= 1.1D+00 11959 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11960 ----- ------------ --------------- ----- ------------ --------------- 11961 9 0.987396 1 Ne pz 6 -0.715863 1 Ne pz 11962 7 -0.430948 1 Ne px 4 0.312438 1 Ne px 11963 11964 Vector 7 Occ=0.000000D+00 E= 1.042062D+00 11965 MO Center= -1.6D-16, -1.0D-16, -2.1D-17, r^2= 1.1D+00 11966 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11967 ----- ------------ --------------- ----- ------------ --------------- 11968 7 0.878744 1 Ne px 4 -0.637090 1 Ne px 11969 8 0.508985 1 Ne py 5 -0.369014 1 Ne py 11970 9 0.362124 1 Ne pz 6 -0.262540 1 Ne pz 11971 11972 Vector 8 Occ=0.000000D+00 E= 1.042062D+00 11973 MO Center= -3.2D-17, 8.5D-17, -2.2D-17, r^2= 1.1D+00 11974 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11975 ----- ------------ --------------- ----- ------------ --------------- 11976 8 0.949527 1 Ne py 5 -0.688408 1 Ne py 11977 7 -0.452198 1 Ne px 4 0.327844 1 Ne px 11978 9 -0.237289 1 Ne pz 6 0.172035 1 Ne pz 11979 11980 Vector 9 Occ=0.000000D+00 E= 1.295480D+00 11981 MO Center= 4.2D-17, 1.5D-17, 6.3D-16, r^2= 9.4D-01 11982 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11983 ----- ------------ --------------- ----- ------------ --------------- 11984 3 2.682108 1 Ne s 2 -1.464398 1 Ne s 11985 10 -0.576021 1 Ne dxx 13 -0.576021 1 Ne dyy 11986 15 -0.576021 1 Ne dzz 11987 11988 Vector 10 Occ=0.000000D+00 E= 2.981804D+00 11989 MO Center= 1.4D-16, 2.0D-16, 6.1D-17, r^2= 4.1D-01 11990 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11991 ----- ------------ --------------- ----- ------------ --------------- 11992 14 1.230648 1 Ne dyz 10 -0.590325 1 Ne dxx 11993 12 0.567986 1 Ne dxz 13 0.466298 1 Ne dyy 11994 11995 Vector 11 Occ=0.000000D+00 E= 2.981804D+00 11996 MO Center= -2.0D-16, 2.0D-16, -1.5D-16, r^2= 4.1D-01 11997 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11998 ----- ------------ --------------- ----- ------------ --------------- 11999 12 1.120608 1 Ne dxz 11 -0.948351 1 Ne dxy 12000 14 -0.845434 1 Ne dyz 10 -0.191183 1 Ne dxx 12001 13 0.167105 1 Ne dyy 12002 12003 Vector 12 Occ=0.000000D+00 E= 2.981804D+00 12004 MO Center= -1.4D-16, -4.8D-19, -5.2D-17, r^2= 4.1D-01 12005 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12006 ----- ------------ --------------- ----- ------------ --------------- 12007 14 0.782887 1 Ne dyz 12 0.751908 1 Ne dxz 12008 10 0.667224 1 Ne dxx 13 -0.646537 1 Ne dyy 12009 11 -0.307359 1 Ne dxy 12010 12011 Vector 13 Occ=0.000000D+00 E= 2.981804D+00 12012 MO Center= 7.1D-17, -9.0D-17, -8.1D-17, r^2= 4.1D-01 12013 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12014 ----- ------------ --------------- ----- ------------ --------------- 12015 11 1.367521 1 Ne dxy 12 0.913440 1 Ne dxz 12016 14 -0.338912 1 Ne dyz 15 -0.245288 1 Ne dzz 12017 12018 Vector 14 Occ=0.000000D+00 E= 2.981804D+00 12019 MO Center= 2.1D-17, -3.2D-18, 1.2D-16, r^2= 4.1D-01 12020 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12021 ----- ------------ --------------- ----- ------------ --------------- 12022 15 0.960960 1 Ne dzz 13 -0.565703 1 Ne dyy 12023 10 -0.395257 1 Ne dxx 11 0.368442 1 Ne dxy 12024 14 -0.207305 1 Ne dyz 12025 12026 Vector 15 Occ=0.000000D+00 E= 5.303644D+00 12027 MO Center= -1.3D-17, 1.5D-18, 1.2D-17, r^2= 5.4D-01 12028 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12029 ----- ------------ --------------- ----- ------------ --------------- 12030 3 2.596648 1 Ne s 10 -1.404501 1 Ne dxx 12031 13 -1.404501 1 Ne dyy 15 -1.404501 1 Ne dzz 12032 1 -0.438331 1 Ne s 2 0.425654 1 Ne s 12033 12034 12035 Task times cpu: 0.1s wall: 0.1s 12036 12037 12038 NWChem Input Module 12039 ------------------- 12040 12041 12042 12043 NWChem DFT Module 12044 ----------------- 12045 12046 12047 12048 12049 Summary of "ao basis" -> "ao basis" (cartesian) 12050 ------------------------------------------------------------------------------ 12051 Tag Description Shells Functions and Types 12052 ---------------- ------------------------------ ------ --------------------- 12053 Ne user specified 6 15 3s2p1d 12054 12055 12056 Caching 1-el integrals 12057 12058 General Information 12059 ------------------- 12060 SCF calculation type: DFT 12061 Wavefunction type: closed shell. 12062 No. of atoms : 1 12063 No. of electrons : 10 12064 Alpha electrons : 5 12065 Beta electrons : 5 12066 Charge : 0 12067 Spin multiplicity: 1 12068 Use of symmetry is: off; symmetry adaption is: off 12069 Maximum number of iterations: 30 12070 AO basis - number of functions: 15 12071 number of shells: 6 12072 Convergence on energy requested: 1.00D-06 12073 Convergence on density requested: 1.00D-05 12074 Convergence on gradient requested: 5.00D-04 12075 12076 XC Information 12077 -------------- 12078 Slater Exchange Functional 1.000 local 12079 VWN V Correlation Functional 1.000 local 12080 12081 Grid Information 12082 ---------------- 12083 Grid used for XC integration: medium 12084 Radial quadrature: Mura-Knowles 12085 Angular quadrature: Lebedev. 12086 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 12087 --- ---------- --------- --------- --------- 12088 Ne 0.50 49 3.0 434 12089 Grid pruning is: on 12090 Number of quadrature shells: 49 12091 Spatial weights used: Erf1 12092 12093 Convergence Information 12094 ----------------------- 12095 Convergence aids based upon iterative change in 12096 total energy or number of iterations. 12097 Levelshifting, if invoked, occurs when the 12098 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 12099 DIIS, if invoked, will attempt to extrapolate 12100 using up to (NFOCK): 10 stored Fock matrices. 12101 12102 Damping( 0%) Levelshifting(0.5) DIIS 12103 --------------- ------------------- --------------- 12104 dE on: start ASAP start 12105 dE off: 2 iters 30 iters 30 iters 12106 12107 12108 Screening Tolerance Information 12109 ------------------------------- 12110 Density screening/tol_rho: 1.00D-10 12111 AO Gaussian exp screening on grid/accAOfunc: 14 12112 CD Gaussian exp screening on grid/accCDfunc: 20 12113 XC Gaussian exp screening on grid/accXCfunc: 20 12114 Schwarz screening/accCoul: 1.00D-08 12115 12116 ================================== 12117 === Current Density Functional === 12118 ================================== 12119 12120 1.00000000 Hartree-Fock Exchange 12121 1.00000000 B97-1 Correlation (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) 12122 12123 Superposition of Atomic Density Guess 12124 ------------------------------------- 12125 12126 Sum of atomic energies: -128.50462544 12127 12128 Non-variational initial energy 12129 ------------------------------ 12130 12131 Total energy = -128.504625 12132 1-e energy = -182.542959 12133 2-e energy = 54.038334 12134 HOMO = -0.852610 12135 LUMO = 1.078259 12136 12137 Time after variat. SCF: 4.9 12138 Time prior to 1st pass: 4.9 12139 12140 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 12141 Record size in doubles = 12289 No. of grid_pts per rec = 3070 12142 Max. records in memory = 3 Max. recs in file = 253312716 12143 12144 12145 Memory utilization after 1st SCF pass: 12146 Heap Space remaining (MW): 13.07 13069003 12147 Stack Space remaining (MW): 13.11 13107024 12148 12149 convergence iter energy DeltaE RMS-Dens Diis-err time 12150 ---------------- ----- ----------------- --------- --------- --------- ------ 12151 d= 0,ls=0.0,diis 1 -128.9623238519 -1.29D+02 2.56D-03 3.53D-03 4.9 12152 d= 0,ls=0.0,diis 2 -128.9625585130 -2.35D-04 6.95D-04 9.10D-04 4.9 12153 d= 0,ls=0.0,diis 3 -128.9626173319 -5.88D-05 3.52D-05 1.62D-06 5.0 12154 d= 0,ls=0.0,diis 4 -128.9626173928 -6.09D-08 2.08D-06 3.24D-09 5.0 12155 12156 12157 Total DFT energy = -128.962617392817 12158 One electron energy = -182.699574631526 12159 Coulomb energy = 66.283407606495 12160 Exchange-Corr. energy = -12.546450367786 12161 Nuclear repulsion energy = 0.000000000000 12162 12163 Numeric. integr. density = 9.999999407746 12164 12165 Total iterative time = 0.1s 12166 12167 12168 12169 DFT Final Molecular Orbital Analysis 12170 ------------------------------------ 12171 12172 Vector 1 Occ=2.000000D+00 E=-3.278517D+01 12173 MO Center= -6.4D-18, -9.9D-18, 3.1D-19, r^2= 9.5D-03 12174 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12175 ----- ------------ --------------- ----- ------------ --------------- 12176 1 1.000327 1 Ne s 12177 12178 Vector 2 Occ=2.000000D+00 E=-1.978566D+00 12179 MO Center= 4.9D-17, 6.0D-17, -5.4D-17, r^2= 2.7D-01 12180 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12181 ----- ------------ --------------- ----- ------------ --------------- 12182 2 0.580504 1 Ne s 3 0.489452 1 Ne s 12183 1 -0.257393 1 Ne s 12184 12185 Vector 3 Occ=2.000000D+00 E=-8.989780D-01 12186 MO Center= -3.3D-17, -1.3D-17, 2.5D-17, r^2= 3.5D-01 12187 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12188 ----- ------------ --------------- ----- ------------ --------------- 12189 4 0.708810 1 Ne px 6 0.382050 1 Ne pz 12190 7 0.282748 1 Ne px 9 0.152402 1 Ne pz 12191 12192 Vector 4 Occ=2.000000D+00 E=-8.989780D-01 12193 MO Center= -1.0D-17, -8.7D-17, 8.3D-17, r^2= 3.5D-01 12194 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12195 ----- ------------ --------------- ----- ------------ --------------- 12196 5 0.699720 1 Ne py 6 -0.387886 1 Ne pz 12197 8 0.279122 1 Ne py 9 -0.154730 1 Ne pz 12198 12199 Vector 5 Occ=2.000000D+00 E=-8.989780D-01 12200 MO Center= -5.4D-17, 3.8D-17, -6.0D-19, r^2= 3.5D-01 12201 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12202 ----- ------------ --------------- ----- ------------ --------------- 12203 6 0.599361 1 Ne pz 5 0.398455 1 Ne py 12204 4 -0.371015 1 Ne px 9 0.239088 1 Ne pz 12205 8 0.158946 1 Ne py 12206 12207 Vector 6 Occ=0.000000D+00 E= 1.042365D+00 12208 MO Center= 1.0D-16, 4.3D-17, -8.7D-17, r^2= 1.1D+00 12209 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12210 ----- ------------ --------------- ----- ------------ --------------- 12211 7 0.725727 1 Ne px 9 -0.664680 1 Ne pz 12212 4 -0.526184 1 Ne px 6 0.481922 1 Ne pz 12213 8 0.440319 1 Ne py 5 -0.319251 1 Ne py 12214 12215 Vector 7 Occ=0.000000D+00 E= 1.042365D+00 12216 MO Center= -2.6D-16, 4.2D-16, -5.3D-17, r^2= 1.1D+00 12217 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12218 ----- ------------ --------------- ----- ------------ --------------- 12219 8 0.883635 1 Ne py 5 -0.640673 1 Ne py 12220 7 -0.612102 1 Ne px 4 0.443800 1 Ne px 12221 12222 Vector 8 Occ=0.000000D+00 E= 1.042365D+00 12223 MO Center= -2.5D-16, -2.2D-16, -4.3D-16, r^2= 1.1D+00 12224 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12225 ----- ------------ --------------- ----- ------------ --------------- 12226 9 0.844796 1 Ne pz 6 -0.612514 1 Ne pz 12227 7 0.510893 1 Ne px 8 0.433208 1 Ne py 12228 4 -0.370419 1 Ne px 5 -0.314094 1 Ne py 12229 12230 Vector 9 Occ=0.000000D+00 E= 1.295203D+00 12231 MO Center= 3.7D-16, -1.8D-16, 6.8D-16, r^2= 9.4D-01 12232 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12233 ----- ------------ --------------- ----- ------------ --------------- 12234 3 2.682327 1 Ne s 2 -1.464415 1 Ne s 12235 10 -0.576169 1 Ne dxx 13 -0.576169 1 Ne dyy 12236 15 -0.576169 1 Ne dzz 12237 12238 Vector 10 Occ=0.000000D+00 E= 2.982177D+00 12239 MO Center= 9.1D-18, -2.2D-16, -4.6D-17, r^2= 4.1D-01 12240 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12241 ----- ------------ --------------- ----- ------------ --------------- 12242 13 -0.848304 1 Ne dyy 10 0.836673 1 Ne dxx 12243 14 -0.358140 1 Ne dyz 12244 12245 Vector 11 Occ=0.000000D+00 E= 2.982177D+00 12246 MO Center= 8.2D-17, -1.7D-16, 1.7D-16, r^2= 4.1D-01 12247 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12248 ----- ------------ --------------- ----- ------------ --------------- 12249 14 1.491640 1 Ne dyz 11 0.800053 1 Ne dxy 12250 12 -0.281195 1 Ne dxz 12251 12252 Vector 12 Occ=0.000000D+00 E= 2.982177D+00 12253 MO Center= 1.6D-16, 7.1D-17, -1.8D-17, r^2= 4.1D-01 12254 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12255 ----- ------------ --------------- ----- ------------ --------------- 12256 12 1.298219 1 Ne dxz 11 -0.879973 1 Ne dxy 12257 14 0.668190 1 Ne dyz 13 -0.169037 1 Ne dyy 12258 12259 Vector 13 Occ=0.000000D+00 E= 2.982177D+00 12260 MO Center= -3.3D-17, 7.7D-18, 2.3D-17, r^2= 4.1D-01 12261 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12262 ----- ------------ --------------- ----- ------------ --------------- 12263 11 1.245069 1 Ne dxy 12 1.095651 1 Ne dxz 12264 14 -0.446892 1 Ne dyz 12265 12266 Vector 14 Occ=0.000000D+00 E= 2.982177D+00 12267 MO Center= -9.4D-18, 8.0D-17, 2.4D-17, r^2= 4.1D-01 12268 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12269 ----- ------------ --------------- ----- ------------ --------------- 12270 15 0.993401 1 Ne dzz 10 -0.509190 1 Ne dxx 12271 13 -0.484211 1 Ne dyy 12 -0.154450 1 Ne dxz 12272 12273 Vector 15 Occ=0.000000D+00 E= 5.304165D+00 12274 MO Center= 1.4D-18, -1.2D-17, 9.6D-18, r^2= 5.4D-01 12275 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12276 ----- ------------ --------------- ----- ------------ --------------- 12277 3 2.596376 1 Ne s 10 -1.404441 1 Ne dxx 12278 13 -1.404441 1 Ne dyy 15 -1.404441 1 Ne dzz 12279 1 -0.438360 1 Ne s 2 0.425815 1 Ne s 12280 12281 12282 Task times cpu: 0.1s wall: 0.1s 12283 12284 12285 NWChem Input Module 12286 ------------------- 12287 12288 12289 12290 NWChem DFT Module 12291 ----------------- 12292 12293 12294 12295 12296 Summary of "ao basis" -> "ao basis" (cartesian) 12297 ------------------------------------------------------------------------------ 12298 Tag Description Shells Functions and Types 12299 ---------------- ------------------------------ ------ --------------------- 12300 Ne user specified 6 15 3s2p1d 12301 12302 12303 Caching 1-el integrals 12304 12305 General Information 12306 ------------------- 12307 SCF calculation type: DFT 12308 Wavefunction type: closed shell. 12309 No. of atoms : 1 12310 No. of electrons : 10 12311 Alpha electrons : 5 12312 Beta electrons : 5 12313 Charge : 0 12314 Spin multiplicity: 1 12315 Use of symmetry is: off; symmetry adaption is: off 12316 Maximum number of iterations: 30 12317 AO basis - number of functions: 15 12318 number of shells: 6 12319 Convergence on energy requested: 1.00D-06 12320 Convergence on density requested: 1.00D-05 12321 Convergence on gradient requested: 5.00D-04 12322 12323 XC Information 12324 -------------- 12325 Slater Exchange Functional 1.000 local 12326 VWN V Correlation Functional 1.000 local 12327 12328 Grid Information 12329 ---------------- 12330 Grid used for XC integration: medium 12331 Radial quadrature: Mura-Knowles 12332 Angular quadrature: Lebedev. 12333 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 12334 --- ---------- --------- --------- --------- 12335 Ne 0.50 49 3.0 434 12336 Grid pruning is: on 12337 Number of quadrature shells: 49 12338 Spatial weights used: Erf1 12339 12340 Convergence Information 12341 ----------------------- 12342 Convergence aids based upon iterative change in 12343 total energy or number of iterations. 12344 Levelshifting, if invoked, occurs when the 12345 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 12346 DIIS, if invoked, will attempt to extrapolate 12347 using up to (NFOCK): 10 stored Fock matrices. 12348 12349 Damping( 0%) Levelshifting(0.5) DIIS 12350 --------------- ------------------- --------------- 12351 dE on: start ASAP start 12352 dE off: 2 iters 30 iters 30 iters 12353 12354 12355 Screening Tolerance Information 12356 ------------------------------- 12357 Density screening/tol_rho: 1.00D-10 12358 AO Gaussian exp screening on grid/accAOfunc: 14 12359 CD Gaussian exp screening on grid/accCDfunc: 20 12360 XC Gaussian exp screening on grid/accXCfunc: 20 12361 Schwarz screening/accCoul: 1.00D-08 12362 12363 ================================== 12364 === Current Density Functional === 12365 ================================== 12366 12367 1.00000000 Hartree-Fock Exchange 12368 1.00000000 LYP Correlation (C Lee, W Yang, RG Parr, Phys.Rev.B 37, 785 (1988) doi:10.1103/PhysRevB.37.785) 12369 12370 Superposition of Atomic Density Guess 12371 ------------------------------------- 12372 12373 Sum of atomic energies: -128.50462544 12374 12375 Non-variational initial energy 12376 ------------------------------ 12377 12378 Total energy = -128.504625 12379 1-e energy = -182.542959 12380 2-e energy = 54.038334 12381 HOMO = -0.852610 12382 LUMO = 1.078259 12383 12384 Time after variat. SCF: 5.0 12385 Time prior to 1st pass: 5.0 12386 12387 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 12388 Record size in doubles = 12289 No. of grid_pts per rec = 3070 12389 Max. records in memory = 3 Max. recs in file = 253312716 12390 12391 12392 Memory utilization after 1st SCF pass: 12393 Heap Space remaining (MW): 13.07 13069003 12394 Stack Space remaining (MW): 13.11 13107024 12395 12396 convergence iter energy DeltaE RMS-Dens Diis-err time 12397 ---------------- ----- ----------------- --------- --------- --------- ------ 12398 d= 0,ls=0.0,diis 1 -128.8900790531 -1.29D+02 1.66D-03 1.45D-03 5.0 12399 d= 0,ls=0.0,diis 2 -128.8901692984 -9.02D-05 4.55D-04 3.68D-04 5.1 12400 d= 0,ls=0.0,diis 3 -128.8901937880 -2.45D-05 3.07D-05 3.41D-07 5.1 12401 d= 0,ls=0.0,diis 4 -128.8901938049 -1.69D-08 5.50D-07 2.09D-10 5.1 12402 12403 12404 Total DFT energy = -128.890193804870 12405 One electron energy = -182.644271378913 12406 Coulomb energy = 66.219724191449 12407 Exchange-Corr. energy = -12.465646617407 12408 Nuclear repulsion energy = 0.000000000000 12409 12410 Numeric. integr. density = 9.999999401312 12411 12412 Total iterative time = 0.1s 12413 12414 12415 12416 DFT Final Molecular Orbital Analysis 12417 ------------------------------------ 12418 12419 Vector 1 Occ=2.000000D+00 E=-3.278074D+01 12420 MO Center= -4.7D-18, -7.8D-18, 3.8D-20, r^2= 9.5D-03 12421 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12422 ----- ------------ --------------- ----- ------------ --------------- 12423 1 1.000337 1 Ne s 12424 12425 Vector 2 Occ=2.000000D+00 E=-1.968979D+00 12426 MO Center= 4.4D-17, 3.5D-17, -6.3D-17, r^2= 2.7D-01 12427 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12428 ----- ------------ --------------- ----- ------------ --------------- 12429 2 0.580156 1 Ne s 3 0.490924 1 Ne s 12430 1 -0.257487 1 Ne s 12431 12432 Vector 3 Occ=2.000000D+00 E=-8.901075D-01 12433 MO Center= -2.1D-17, -3.0D-17, 2.4D-17, r^2= 3.5D-01 12434 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12435 ----- ------------ --------------- ----- ------------ --------------- 12436 5 0.780480 1 Ne py 8 0.313520 1 Ne py 12437 6 0.178655 1 Ne pz 12438 12439 Vector 4 Occ=2.000000D+00 E=-8.901075D-01 12440 MO Center= 1.5D-17, -2.5D-17, 1.1D-16, r^2= 3.5D-01 12441 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12442 ----- ------------ --------------- ----- ------------ --------------- 12443 6 0.784976 1 Ne pz 9 0.315326 1 Ne pz 12444 5 -0.165281 1 Ne py 12445 12446 Vector 5 Occ=2.000000D+00 E=-8.901075D-01 12447 MO Center= -5.8D-17, 1.8D-17, 4.2D-18, r^2= 3.5D-01 12448 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12449 ----- ------------ --------------- ----- ------------ --------------- 12450 4 0.794342 1 Ne px 7 0.319088 1 Ne px 12451 12452 Vector 6 Occ=0.000000D+00 E= 1.043495D+00 12453 MO Center= -2.1D-18, -1.0D-17, -2.4D-17, r^2= 1.1D+00 12454 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12455 ----- ------------ --------------- ----- ------------ --------------- 12456 7 1.016653 1 Ne px 4 -0.738719 1 Ne px 12457 8 0.291119 1 Ne py 5 -0.211533 1 Ne py 12458 9 0.207102 1 Ne pz 6 -0.150485 1 Ne pz 12459 12460 Vector 7 Occ=0.000000D+00 E= 1.043495D+00 12461 MO Center= -7.2D-17, 1.4D-16, 1.1D-17, r^2= 1.1D+00 12462 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12463 ----- ------------ --------------- ----- ------------ --------------- 12464 8 1.036608 1 Ne py 5 -0.753219 1 Ne py 12465 7 -0.275929 1 Ne px 4 0.200495 1 Ne px 12466 12467 Vector 8 Occ=0.000000D+00 E= 1.043495D+00 12468 MO Center= 8.7D-17, 4.1D-18, -3.4D-16, r^2= 1.1D+00 12469 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12470 ----- ------------ --------------- ----- ------------ --------------- 12471 9 1.052522 1 Ne pz 6 -0.764782 1 Ne pz 12472 7 -0.226948 1 Ne px 4 0.164905 1 Ne px 12473 12474 Vector 9 Occ=0.000000D+00 E= 1.302163D+00 12475 MO Center= -5.4D-17, -1.3D-16, 4.7D-16, r^2= 9.4D-01 12476 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12477 ----- ------------ --------------- ----- ------------ --------------- 12478 3 2.682731 1 Ne s 2 -1.464503 1 Ne s 12479 10 -0.576473 1 Ne dxx 13 -0.576473 1 Ne dyy 12480 15 -0.576473 1 Ne dzz 12481 12482 Vector 10 Occ=0.000000D+00 E= 2.991949D+00 12483 MO Center= -2.2D-17, -6.2D-17, 6.8D-17, r^2= 4.1D-01 12484 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12485 ----- ------------ --------------- ----- ------------ --------------- 12486 12 1.179118 1 Ne dxz 11 -1.011889 1 Ne dxy 12487 14 -0.711985 1 Ne dyz 12488 12489 Vector 11 Occ=0.000000D+00 E= 2.991949D+00 12490 MO Center= 3.1D-17, -1.7D-16, 1.1D-17, r^2= 4.1D-01 12491 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12492 ----- ------------ --------------- ----- ------------ --------------- 12493 13 -0.855377 1 Ne dyy 10 0.778098 1 Ne dxx 12494 12 0.470184 1 Ne dxz 11 0.286086 1 Ne dxy 12495 12496 Vector 12 Occ=0.000000D+00 E= 2.991949D+00 12497 MO Center= 3.6D-17, 5.7D-17, 7.6D-17, r^2= 4.1D-01 12498 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12499 ----- ------------ --------------- ----- ------------ --------------- 12500 14 1.388964 1 Ne dyz 12 0.945451 1 Ne dxz 12501 13 0.212800 1 Ne dyy 10 -0.169791 1 Ne dxx 12502 11 0.158034 1 Ne dxy 12503 12504 Vector 13 Occ=0.000000D+00 E= 2.991949D+00 12505 MO Center= 3.7D-17, 4.0D-17, -1.5D-17, r^2= 4.1D-01 12506 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12507 ----- ------------ --------------- ----- ------------ --------------- 12508 11 1.125506 1 Ne dxy 14 -0.710562 1 Ne dyz 12509 12 0.677519 1 Ne dxz 15 -0.480185 1 Ne dzz 12510 13 0.379353 1 Ne dyy 12511 12512 Vector 14 Occ=0.000000D+00 E= 2.991949D+00 12513 MO Center= -2.8D-18, 1.8D-20, -3.1D-17, r^2= 4.1D-01 12514 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12515 ----- ------------ --------------- ----- ------------ --------------- 12516 15 0.861134 1 Ne dzz 11 0.776207 1 Ne dxy 12517 10 -0.579830 1 Ne dxx 13 -0.281304 1 Ne dyy 12518 14 -0.219161 1 Ne dyz 12 0.188942 1 Ne dxz 12519 12520 Vector 15 Occ=0.000000D+00 E= 5.309816D+00 12521 MO Center= -1.5D-17, 1.2D-17, 1.2D-17, r^2= 5.4D-01 12522 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12523 ----- ------------ --------------- ----- ------------ --------------- 12524 3 2.595680 1 Ne s 10 -1.404321 1 Ne dxx 12525 13 -1.404321 1 Ne dyy 15 -1.404321 1 Ne dzz 12526 1 -0.438282 1 Ne s 2 0.425985 1 Ne s 12527 12528 12529 Task times cpu: 0.1s wall: 0.1s 12530 12531 12532 NWChem Input Module 12533 ------------------- 12534 12535 12536 12537 NWChem DFT Module 12538 ----------------- 12539 12540 12541 12542 12543 Summary of "ao basis" -> "ao basis" (cartesian) 12544 ------------------------------------------------------------------------------ 12545 Tag Description Shells Functions and Types 12546 ---------------- ------------------------------ ------ --------------------- 12547 Ne user specified 6 15 3s2p1d 12548 12549 12550 Caching 1-el integrals 12551 12552 General Information 12553 ------------------- 12554 SCF calculation type: DFT 12555 Wavefunction type: closed shell. 12556 No. of atoms : 1 12557 No. of electrons : 10 12558 Alpha electrons : 5 12559 Beta electrons : 5 12560 Charge : 0 12561 Spin multiplicity: 1 12562 Use of symmetry is: off; symmetry adaption is: off 12563 Maximum number of iterations: 30 12564 AO basis - number of functions: 15 12565 number of shells: 6 12566 Convergence on energy requested: 1.00D-06 12567 Convergence on density requested: 1.00D-05 12568 Convergence on gradient requested: 5.00D-04 12569 12570 XC Information 12571 -------------- 12572 Slater Exchange Functional 1.000 local 12573 VWN V Correlation Functional 1.000 local 12574 12575 Grid Information 12576 ---------------- 12577 Grid used for XC integration: medium 12578 Radial quadrature: Mura-Knowles 12579 Angular quadrature: Lebedev. 12580 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 12581 --- ---------- --------- --------- --------- 12582 Ne 0.50 49 3.0 434 12583 Grid pruning is: on 12584 Number of quadrature shells: 49 12585 Spatial weights used: Erf1 12586 12587 Convergence Information 12588 ----------------------- 12589 Convergence aids based upon iterative change in 12590 total energy or number of iterations. 12591 Levelshifting, if invoked, occurs when the 12592 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 12593 DIIS, if invoked, will attempt to extrapolate 12594 using up to (NFOCK): 10 stored Fock matrices. 12595 12596 Damping( 0%) Levelshifting(0.5) DIIS 12597 --------------- ------------------- --------------- 12598 dE on: start ASAP start 12599 dE off: 2 iters 30 iters 30 iters 12600 12601 12602 Screening Tolerance Information 12603 ------------------------------- 12604 Density screening/tol_rho: 1.00D-10 12605 AO Gaussian exp screening on grid/accAOfunc: 14 12606 CD Gaussian exp screening on grid/accCDfunc: 20 12607 XC Gaussian exp screening on grid/accXCfunc: 20 12608 Schwarz screening/accCoul: 1.00D-08 12609 12610 ================================== 12611 === Current Density Functional === 12612 ================================== 12613 12614 1.00000000 Hartree-Fock Exchange 12615 1.00000000 Perdew81 Correlation (JP Perdew, A Zunger, Phys.Rev. B 23, 5048 (1981) doi:10.1103/PhysRevB.23.5048) 12616 12617 Superposition of Atomic Density Guess 12618 ------------------------------------- 12619 12620 Sum of atomic energies: -128.50462544 12621 12622 Non-variational initial energy 12623 ------------------------------ 12624 12625 Total energy = -128.504625 12626 1-e energy = -182.542959 12627 2-e energy = 54.038334 12628 HOMO = -0.852610 12629 LUMO = 1.078259 12630 12631 Time after variat. SCF: 5.1 12632 Time prior to 1st pass: 5.1 12633 12634 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 12635 Record size in doubles = 12289 No. of grid_pts per rec = 3070 12636 Max. records in memory = 3 Max. recs in file = 253312716 12637 12638 12639 Memory utilization after 1st SCF pass: 12640 Heap Space remaining (MW): 13.07 13069003 12641 Stack Space remaining (MW): 13.11 13107024 12642 12643 convergence iter energy DeltaE RMS-Dens Diis-err time 12644 ---------------- ----- ----------------- --------- --------- --------- ------ 12645 d= 0,ls=0.0,diis 1 -129.2454247664 -1.29D+02 3.24D-03 6.45D-03 5.1 12646 d= 0,ls=0.0,diis 2 -129.2458097601 -3.85D-04 9.20D-04 1.52D-03 5.2 12647 d= 0,ls=0.0,diis 3 -129.2459101123 -1.00D-04 4.17D-05 1.29D-06 5.2 12648 d= 0,ls=0.0,diis 4 -129.2459101640 -5.17D-08 1.46D-06 4.17D-09 5.2 12649 12650 12651 Total DFT energy = -129.245910164044 12652 One electron energy = -182.742374321775 12653 Coulomb energy = 66.333322172749 12654 Exchange-Corr. energy = -12.836858015018 12655 Nuclear repulsion energy = 0.000000000000 12656 12657 Numeric. integr. density = 9.999999411896 12658 12659 Total iterative time = 0.1s 12660 12661 12662 12663 DFT Final Molecular Orbital Analysis 12664 ------------------------------------ 12665 12666 Vector 1 Occ=2.000000D+00 E=-3.281833D+01 12667 MO Center= 1.5D-18, 1.9D-18, -4.7D-19, r^2= 9.5D-03 12668 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12669 ----- ------------ --------------- ----- ------------ --------------- 12670 1 1.000428 1 Ne s 12671 12672 Vector 2 Occ=2.000000D+00 E=-1.992210D+00 12673 MO Center= 3.5D-17, -5.0D-17, -1.5D-17, r^2= 2.7D-01 12674 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12675 ----- ------------ --------------- ----- ------------ --------------- 12676 2 0.581633 1 Ne s 3 0.487976 1 Ne s 12677 1 -0.257331 1 Ne s 12678 12679 Vector 3 Occ=2.000000D+00 E=-9.117229D-01 12680 MO Center= -2.9D-17, 6.5D-17, -4.1D-18, r^2= 3.5D-01 12681 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12682 ----- ------------ --------------- ----- ------------ --------------- 12683 4 0.574637 1 Ne px 6 -0.518685 1 Ne pz 12684 5 -0.240290 1 Ne py 7 0.228191 1 Ne px 12685 9 -0.205972 1 Ne pz 12686 12687 Vector 4 Occ=2.000000D+00 E=-9.117229D-01 12688 MO Center= -3.7D-17, -1.7D-17, 3.0D-17, r^2= 3.5D-01 12689 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12690 ----- ------------ --------------- ----- ------------ --------------- 12691 4 0.544240 1 Ne px 5 0.454941 1 Ne py 12692 6 0.392190 1 Ne pz 7 0.216120 1 Ne px 12693 8 0.180659 1 Ne py 9 0.155740 1 Ne pz 12694 12695 Vector 5 Occ=2.000000D+00 E=-9.117229D-01 12696 MO Center= -1.8D-17, 1.4D-17, -8.7D-18, r^2= 3.5D-01 12697 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12698 ----- ------------ --------------- ----- ------------ --------------- 12699 5 0.626315 1 Ne py 6 -0.483875 1 Ne pz 12700 8 0.248713 1 Ne py 9 -0.192149 1 Ne pz 12701 4 -0.174860 1 Ne px 12702 12703 Vector 6 Occ=0.000000D+00 E= 1.031460D+00 12704 MO Center= 2.7D-17, -2.0D-17, 2.0D-17, r^2= 1.1D+00 12705 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12706 ----- ------------ --------------- ----- ------------ --------------- 12707 7 0.919733 1 Ne px 4 -0.665911 1 Ne px 12708 9 -0.494428 1 Ne pz 6 0.357979 1 Ne pz 12709 8 0.269672 1 Ne py 5 -0.195250 1 Ne py 12710 12711 Vector 7 Occ=0.000000D+00 E= 1.031460D+00 12712 MO Center= 5.8D-17, 6.1D-17, 8.6D-17, r^2= 1.1D+00 12713 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12714 ----- ------------ --------------- ----- ------------ --------------- 12715 8 1.040459 1 Ne py 5 -0.753320 1 Ne py 12716 7 -0.279899 1 Ne px 4 0.202655 1 Ne px 12717 12718 Vector 8 Occ=0.000000D+00 E= 1.031460D+00 12719 MO Center= 6.2D-17, -5.9D-17, 6.0D-17, r^2= 1.1D+00 12720 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12721 ----- ------------ --------------- ----- ------------ --------------- 12722 9 0.957308 1 Ne pz 6 -0.693117 1 Ne pz 12723 7 0.488711 1 Ne px 4 -0.353840 1 Ne px 12724 12725 Vector 9 Occ=0.000000D+00 E= 1.287277D+00 12726 MO Center= -3.9D-17, -5.3D-17, -1.9D-16, r^2= 9.4D-01 12727 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12728 ----- ------------ --------------- ----- ------------ --------------- 12729 3 2.680180 1 Ne s 2 -1.464405 1 Ne s 12730 10 -0.574809 1 Ne dxx 13 -0.574809 1 Ne dyy 12731 15 -0.574809 1 Ne dzz 12732 12733 Vector 10 Occ=0.000000D+00 E= 2.969848D+00 12734 MO Center= 5.5D-17, -1.6D-18, 3.6D-17, r^2= 4.1D-01 12735 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12736 ----- ------------ --------------- ----- ------------ --------------- 12737 12 1.637576 1 Ne dxz 11 -0.309864 1 Ne dxy 12738 15 -0.229147 1 Ne dzz 14 -0.197148 1 Ne dyz 12739 13 0.195097 1 Ne dyy 12740 12741 Vector 11 Occ=0.000000D+00 E= 2.969848D+00 12742 MO Center= -4.4D-17, 1.4D-16, -2.1D-16, r^2= 4.1D-01 12743 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12744 ----- ------------ --------------- ----- ------------ --------------- 12745 14 1.607927 1 Ne dyz 11 0.571023 1 Ne dxy 12746 12 0.292578 1 Ne dxz 12747 12748 Vector 12 Occ=0.000000D+00 E= 2.969848D+00 12749 MO Center= -8.9D-17, -8.0D-17, 5.7D-17, r^2= 4.1D-01 12750 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12751 ----- ------------ --------------- ----- ------------ --------------- 12752 10 0.978196 1 Ne dxx 13 -0.625372 1 Ne dyy 12753 15 -0.352824 1 Ne dzz 11 -0.201801 1 Ne dxy 12754 12755 Vector 13 Occ=0.000000D+00 E= 2.969848D+00 12756 MO Center= 6.0D-17, -6.6D-18, 7.6D-17, r^2= 4.1D-01 12757 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12758 ----- ------------ --------------- ----- ------------ --------------- 12759 11 0.869859 1 Ne dxy 15 0.709639 1 Ne dzz 12760 13 -0.659404 1 Ne dyy 12 0.478592 1 Ne dxz 12761 14 -0.363931 1 Ne dyz 12762 12763 Vector 14 Occ=0.000000D+00 E= 2.969848D+00 12764 MO Center= 3.3D-17, 4.1D-17, -2.3D-19, r^2= 4.1D-01 12765 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12766 ----- ------------ --------------- ----- ------------ --------------- 12767 11 1.334368 1 Ne dxy 15 -0.565091 1 Ne dzz 12768 14 -0.478613 1 Ne dyz 13 0.367570 1 Ne dyy 12769 10 0.197521 1 Ne dxx 12770 12771 Vector 15 Occ=0.000000D+00 E= 5.290425D+00 12772 MO Center= -1.6D-18, 5.4D-18, -1.2D-17, r^2= 5.4D-01 12773 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12774 ----- ------------ --------------- ----- ------------ --------------- 12775 3 2.598868 1 Ne s 10 -1.404996 1 Ne dxx 12776 13 -1.404996 1 Ne dyy 15 -1.404996 1 Ne dzz 12777 1 -0.438168 1 Ne s 2 0.424305 1 Ne s 12778 12779 12780 Task times cpu: 0.1s wall: 0.1s 12781 12782 12783 NWChem Input Module 12784 ------------------- 12785 12786 12787 12788 NWChem DFT Module 12789 ----------------- 12790 12791 12792 12793 12794 Summary of "ao basis" -> "ao basis" (cartesian) 12795 ------------------------------------------------------------------------------ 12796 Tag Description Shells Functions and Types 12797 ---------------- ------------------------------ ------ --------------------- 12798 Ne user specified 6 15 3s2p1d 12799 12800 12801 Caching 1-el integrals 12802 12803 General Information 12804 ------------------- 12805 SCF calculation type: DFT 12806 Wavefunction type: closed shell. 12807 No. of atoms : 1 12808 No. of electrons : 10 12809 Alpha electrons : 5 12810 Beta electrons : 5 12811 Charge : 0 12812 Spin multiplicity: 1 12813 Use of symmetry is: off; symmetry adaption is: off 12814 Maximum number of iterations: 30 12815 AO basis - number of functions: 15 12816 number of shells: 6 12817 Convergence on energy requested: 1.00D-06 12818 Convergence on density requested: 1.00D-05 12819 Convergence on gradient requested: 5.00D-04 12820 12821 XC Information 12822 -------------- 12823 Slater Exchange Functional 1.000 local 12824 VWN V Correlation Functional 1.000 local 12825 12826 Grid Information 12827 ---------------- 12828 Grid used for XC integration: medium 12829 Radial quadrature: Mura-Knowles 12830 Angular quadrature: Lebedev. 12831 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 12832 --- ---------- --------- --------- --------- 12833 Ne 0.50 49 3.0 434 12834 Grid pruning is: on 12835 Number of quadrature shells: 49 12836 Spatial weights used: Erf1 12837 12838 Convergence Information 12839 ----------------------- 12840 Convergence aids based upon iterative change in 12841 total energy or number of iterations. 12842 Levelshifting, if invoked, occurs when the 12843 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 12844 DIIS, if invoked, will attempt to extrapolate 12845 using up to (NFOCK): 10 stored Fock matrices. 12846 12847 Damping( 0%) Levelshifting(0.5) DIIS 12848 --------------- ------------------- --------------- 12849 dE on: start ASAP start 12850 dE off: 2 iters 30 iters 30 iters 12851 12852 12853 Screening Tolerance Information 12854 ------------------------------- 12855 Density screening/tol_rho: 1.00D-10 12856 AO Gaussian exp screening on grid/accAOfunc: 14 12857 CD Gaussian exp screening on grid/accCDfunc: 20 12858 XC Gaussian exp screening on grid/accXCfunc: 20 12859 Schwarz screening/accCoul: 1.00D-08 12860 12861 ================================== 12862 === Current Density Functional === 12863 ================================== 12864 12865 1.00000000 Hartree-Fock Exchange 12866 1.00000000 Perdew86 Correlation (JP Perdew, Phys.Rev. B 33, 8822 (1986) doi:10.1103/PhysRevB.33.8822) 12867 12868 Superposition of Atomic Density Guess 12869 ------------------------------------- 12870 12871 Sum of atomic energies: -128.50462544 12872 12873 Non-variational initial energy 12874 ------------------------------ 12875 12876 Total energy = -128.504625 12877 1-e energy = -182.542959 12878 2-e energy = 54.038334 12879 HOMO = -0.852610 12880 LUMO = 1.078259 12881 12882 Time after variat. SCF: 5.2 12883 Time prior to 1st pass: 5.2 12884 12885 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 12886 Record size in doubles = 12289 No. of grid_pts per rec = 3070 12887 Max. records in memory = 3 Max. recs in file = 253312716 12888 12889 12890 Memory utilization after 1st SCF pass: 12891 Heap Space remaining (MW): 13.07 13069003 12892 Stack Space remaining (MW): 13.11 13107024 12893 12894 convergence iter energy DeltaE RMS-Dens Diis-err time 12895 ---------------- ----- ----------------- --------- --------- --------- ------ 12896 d= 0,ls=0.0,diis 1 -128.8924526149 -1.29D+02 2.11D-03 2.39D-03 5.2 12897 d= 0,ls=0.0,diis 2 -128.8925846801 -1.32D-04 4.82D-04 3.51D-04 5.3 12898 d= 0,ls=0.0,diis 3 -128.8926059744 -2.13D-05 8.07D-05 5.67D-06 5.3 12899 d= 0,ls=0.0,diis 4 -128.8926064193 -4.45D-07 1.14D-06 3.53D-09 5.3 12900 12901 12902 Total DFT energy = -128.892606419265 12903 One electron energy = -182.646997927726 12904 Coulomb energy = 66.223128044125 12905 Exchange-Corr. energy = -12.468736535665 12906 Nuclear repulsion energy = 0.000000000000 12907 12908 Numeric. integr. density = 9.999999401926 12909 12910 Total iterative time = 0.1s 12911 12912 12913 12914 DFT Final Molecular Orbital Analysis 12915 ------------------------------------ 12916 12917 Vector 1 Occ=2.000000D+00 E=-3.276900D+01 12918 MO Center= 7.0D-18, 1.1D-17, 2.9D-19, r^2= 9.5D-03 12919 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12920 ----- ------------ --------------- ----- ------------ --------------- 12921 1 1.000423 1 Ne s 12922 12923 Vector 2 Occ=2.000000D+00 E=-1.980521D+00 12924 MO Center= 4.7D-17, -2.1D-16, 2.1D-18, r^2= 2.7D-01 12925 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12926 ----- ------------ --------------- ----- ------------ --------------- 12927 2 0.580485 1 Ne s 3 0.487074 1 Ne s 12928 1 -0.256979 1 Ne s 12929 12930 Vector 3 Occ=2.000000D+00 E=-8.962515D-01 12931 MO Center= 2.3D-17, 1.9D-16, 8.4D-17, r^2= 3.5D-01 12932 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12933 ----- ------------ --------------- ----- ------------ --------------- 12934 5 0.699734 1 Ne py 6 0.355630 1 Ne pz 12935 8 0.280906 1 Ne py 4 0.194113 1 Ne px 12936 12937 Vector 4 Occ=2.000000D+00 E=-8.962515D-01 12938 MO Center= 4.5D-18, 8.4D-17, -5.6D-17, r^2= 3.5D-01 12939 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12940 ----- ------------ --------------- ----- ------------ --------------- 12941 6 0.716734 1 Ne pz 5 -0.372952 1 Ne py 12942 9 0.287731 1 Ne pz 12943 12944 Vector 5 Occ=2.000000D+00 E=-8.962515D-01 12945 MO Center= -1.1D-16, 3.3D-17, -3.0D-18, r^2= 3.5D-01 12946 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12947 ----- ------------ --------------- ----- ------------ --------------- 12948 4 0.784297 1 Ne px 7 0.314853 1 Ne px 12949 5 -0.158301 1 Ne py 12950 12951 Vector 6 Occ=0.000000D+00 E= 1.050372D+00 12952 MO Center= -6.0D-17, 5.1D-17, 1.1D-16, r^2= 1.1D+00 12953 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12954 ----- ------------ --------------- ----- ------------ --------------- 12955 9 0.854206 1 Ne pz 6 -0.620560 1 Ne pz 12956 8 0.507092 1 Ne py 7 -0.417754 1 Ne px 12957 5 -0.368390 1 Ne py 4 0.303488 1 Ne px 12958 12959 Vector 7 Occ=0.000000D+00 E= 1.050372D+00 12960 MO Center= 1.4D-16, -3.3D-16, 2.6D-16, r^2= 1.1D+00 12961 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12962 ----- ------------ --------------- ----- ------------ --------------- 12963 8 0.802854 1 Ne py 9 -0.638306 1 Ne pz 12964 5 -0.583254 1 Ne py 6 0.463714 1 Ne pz 12965 7 -0.330635 1 Ne px 4 0.240198 1 Ne px 12966 12967 Vector 8 Occ=0.000000D+00 E= 1.050372D+00 12968 MO Center= -7.2D-18, 3.1D-17, -1.2D-17, r^2= 1.1D+00 12969 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12970 ----- ------------ --------------- ----- ------------ --------------- 12971 7 0.936744 1 Ne px 4 -0.680522 1 Ne px 12972 8 0.509521 1 Ne py 5 -0.370155 1 Ne py 12973 9 0.155647 1 Ne pz 12974 12975 Vector 9 Occ=0.000000D+00 E= 1.300450D+00 12976 MO Center= -1.4D-16, 2.7D-16, -3.7D-16, r^2= 9.4D-01 12977 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12978 ----- ------------ --------------- ----- ------------ --------------- 12979 3 2.679469 1 Ne s 2 -1.464785 1 Ne s 12980 10 -0.574570 1 Ne dxx 13 -0.574570 1 Ne dyy 12981 15 -0.574570 1 Ne dzz 12982 12983 Vector 10 Occ=0.000000D+00 E= 2.977247D+00 12984 MO Center= -9.6D-17, 6.7D-17, -6.5D-17, r^2= 4.1D-01 12985 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12986 ----- ------------ --------------- ----- ------------ --------------- 12987 14 1.003769 1 Ne dyz 13 -0.747067 1 Ne dyy 12988 10 0.552487 1 Ne dxx 12 0.431732 1 Ne dxz 12989 15 0.194580 1 Ne dzz 12990 12991 Vector 11 Occ=0.000000D+00 E= 2.977247D+00 12992 MO Center= -1.6D-16, 7.2D-17, -5.8D-17, r^2= 4.1D-01 12993 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12994 ----- ------------ --------------- ----- ------------ --------------- 12995 11 1.099002 1 Ne dxy 14 0.994478 1 Ne dyz 12996 12 -0.650208 1 Ne dxz 10 -0.320869 1 Ne dxx 12997 13 0.294194 1 Ne dyy 12998 12999 Vector 12 Occ=0.000000D+00 E= 2.977247D+00 13000 MO Center= -2.1D-17, 1.9D-16, 6.2D-17, r^2= 4.1D-01 13001 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13002 ----- ------------ --------------- ----- ------------ --------------- 13003 11 1.072318 1 Ne dxy 14 -0.971981 1 Ne dyz 13004 12 -0.455313 1 Ne dxz 13 -0.438745 1 Ne dyy 13005 10 0.392999 1 Ne dxx 13006 13007 Vector 13 Occ=0.000000D+00 E= 2.977247D+00 13008 MO Center= 1.4D-16, 3.9D-17, -5.0D-18, r^2= 4.1D-01 13009 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13010 ----- ------------ --------------- ----- ------------ --------------- 13011 12 1.477544 1 Ne dxz 11 0.797211 1 Ne dxy 13012 13 0.217103 1 Ne dyy 10 -0.172991 1 Ne dxx 13013 14 -0.152670 1 Ne dyz 13014 13015 Vector 14 Occ=0.000000D+00 E= 2.977247D+00 13016 MO Center= -4.0D-17, 2.5D-17, 6.0D-17, r^2= 4.1D-01 13017 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13018 ----- ------------ --------------- ----- ------------ --------------- 13019 15 0.978462 1 Ne dzz 10 -0.638300 1 Ne dxx 13020 13 -0.340162 1 Ne dyy 14 -0.188165 1 Ne dyz 13021 13022 Vector 15 Occ=0.000000D+00 E= 5.305813D+00 13023 MO Center= 2.1D-17, -2.3D-17, 1.2D-17, r^2= 5.4D-01 13024 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13025 ----- ------------ --------------- ----- ------------ --------------- 13026 3 2.599770 1 Ne s 10 -1.405085 1 Ne dxx 13027 13 -1.405085 1 Ne dyy 15 -1.405085 1 Ne dzz 13028 1 -0.438391 1 Ne s 2 0.424566 1 Ne s 13029 13030 13031 Task times cpu: 0.1s wall: 0.1s 13032 13033 13034 NWChem Input Module 13035 ------------------- 13036 13037 13038 13039 NWChem DFT Module 13040 ----------------- 13041 13042 13043 13044 13045 Summary of "ao basis" -> "ao basis" (cartesian) 13046 ------------------------------------------------------------------------------ 13047 Tag Description Shells Functions and Types 13048 ---------------- ------------------------------ ------ --------------------- 13049 Ne user specified 6 15 3s2p1d 13050 13051 13052 Caching 1-el integrals 13053 13054 General Information 13055 ------------------- 13056 SCF calculation type: DFT 13057 Wavefunction type: closed shell. 13058 No. of atoms : 1 13059 No. of electrons : 10 13060 Alpha electrons : 5 13061 Beta electrons : 5 13062 Charge : 0 13063 Spin multiplicity: 1 13064 Use of symmetry is: off; symmetry adaption is: off 13065 Maximum number of iterations: 30 13066 AO basis - number of functions: 15 13067 number of shells: 6 13068 Convergence on energy requested: 1.00D-06 13069 Convergence on density requested: 1.00D-05 13070 Convergence on gradient requested: 5.00D-04 13071 13072 XC Information 13073 -------------- 13074 Slater Exchange Functional 1.000 local 13075 VWN V Correlation Functional 1.000 local 13076 13077 Grid Information 13078 ---------------- 13079 Grid used for XC integration: medium 13080 Radial quadrature: Mura-Knowles 13081 Angular quadrature: Lebedev. 13082 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 13083 --- ---------- --------- --------- --------- 13084 Ne 0.50 49 3.0 434 13085 Grid pruning is: on 13086 Number of quadrature shells: 49 13087 Spatial weights used: Erf1 13088 13089 Convergence Information 13090 ----------------------- 13091 Convergence aids based upon iterative change in 13092 total energy or number of iterations. 13093 Levelshifting, if invoked, occurs when the 13094 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 13095 DIIS, if invoked, will attempt to extrapolate 13096 using up to (NFOCK): 10 stored Fock matrices. 13097 13098 Damping( 0%) Levelshifting(0.5) DIIS 13099 --------------- ------------------- --------------- 13100 dE on: start ASAP start 13101 dE off: 2 iters 30 iters 30 iters 13102 13103 13104 Screening Tolerance Information 13105 ------------------------------- 13106 Density screening/tol_rho: 1.00D-10 13107 AO Gaussian exp screening on grid/accAOfunc: 14 13108 CD Gaussian exp screening on grid/accCDfunc: 20 13109 XC Gaussian exp screening on grid/accXCfunc: 20 13110 Schwarz screening/accCoul: 1.00D-08 13111 13112 ================================== 13113 === Current Density Functional === 13114 ================================== 13115 13116 1.00000000 Hartree-Fock Exchange 13117 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) 13118 13119 Superposition of Atomic Density Guess 13120 ------------------------------------- 13121 13122 Sum of atomic energies: -128.50462544 13123 13124 Non-variational initial energy 13125 ------------------------------ 13126 13127 Total energy = -128.504625 13128 1-e energy = -182.542959 13129 2-e energy = 54.038334 13130 HOMO = -0.852610 13131 LUMO = 1.078259 13132 13133 Time after variat. SCF: 5.3 13134 Time prior to 1st pass: 5.3 13135 13136 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 13137 Record size in doubles = 12289 No. of grid_pts per rec = 3070 13138 Max. records in memory = 3 Max. recs in file = 253312716 13139 13140 13141 Memory utilization after 1st SCF pass: 13142 Heap Space remaining (MW): 13.07 13069003 13143 Stack Space remaining (MW): 13.11 13107024 13144 13145 convergence iter energy DeltaE RMS-Dens Diis-err time 13146 ---------------- ----- ----------------- --------- --------- --------- ------ 13147 d= 0,ls=0.0,diis 1 -128.8858421995 -1.29D+02 2.80D-03 3.69D-03 5.4 13148 d= 0,ls=0.0,diis 2 -128.8860877577 -2.46D-04 6.49D-04 7.23D-04 5.4 13149 d= 0,ls=0.0,diis 3 -128.8861318832 -4.41D-05 8.14D-05 4.24D-06 5.4 13150 d= 0,ls=0.0,diis 4 -128.8861322229 -3.40D-07 2.19D-06 3.79D-09 5.4 13151 13152 13153 Total DFT energy = -128.886132222901 13154 One electron energy = -182.686372480381 13155 Coulomb energy = 66.268240764829 13156 Exchange-Corr. energy = -12.468000507349 13157 Nuclear repulsion energy = 0.000000000000 13158 13159 Numeric. integr. density = 9.999999406577 13160 13161 Total iterative time = 0.1s 13162 13163 13164 13165 DFT Final Molecular Orbital Analysis 13166 ------------------------------------ 13167 13168 Vector 1 Occ=2.000000D+00 E=-3.275909D+01 13169 MO Center= 5.6D-18, 3.9D-18, 2.6D-18, r^2= 9.5D-03 13170 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13171 ----- ------------ --------------- ----- ------------ --------------- 13172 1 1.000354 1 Ne s 13173 13174 Vector 2 Occ=2.000000D+00 E=-1.976764D+00 13175 MO Center= -5.1D-17, -5.4D-17, -1.1D-16, r^2= 2.7D-01 13176 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13177 ----- ------------ --------------- ----- ------------ --------------- 13178 2 0.580841 1 Ne s 3 0.485325 1 Ne s 13179 1 -0.256918 1 Ne s 13180 13181 Vector 3 Occ=2.000000D+00 E=-8.933970D-01 13182 MO Center= -6.1D-17, 2.8D-17, 2.6D-17, r^2= 3.5D-01 13183 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13184 ----- ------------ --------------- ----- ------------ --------------- 13185 6 0.536770 1 Ne pz 5 0.443274 1 Ne py 13186 4 -0.413105 1 Ne px 9 0.214399 1 Ne pz 13187 8 0.177054 1 Ne py 7 -0.165004 1 Ne px 13188 13189 Vector 4 Occ=2.000000D+00 E=-8.933970D-01 13190 MO Center= 3.2D-17, 2.3D-17, 2.7D-17, r^2= 3.5D-01 13191 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13192 ----- ------------ --------------- ----- ------------ --------------- 13193 6 0.597890 1 Ne pz 4 0.457237 1 Ne px 13194 5 -0.297880 1 Ne py 9 0.238811 1 Ne pz 13195 7 0.182631 1 Ne px 13196 13197 Vector 5 Occ=2.000000D+00 E=-8.933970D-01 13198 MO Center= 2.1D-17, 8.4D-18, -1.1D-17, r^2= 3.5D-01 13199 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13200 ----- ------------ --------------- ----- ------------ --------------- 13201 5 0.608314 1 Ne py 4 0.524927 1 Ne px 13202 8 0.242975 1 Ne py 7 0.209668 1 Ne px 13203 13204 Vector 6 Occ=0.000000D+00 E= 1.056320D+00 13205 MO Center= -4.8D-17, 1.6D-16, -1.5D-16, r^2= 1.1D+00 13206 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13207 ----- ------------ --------------- ----- ------------ --------------- 13208 8 0.858526 1 Ne py 5 -0.622719 1 Ne py 13209 9 -0.595563 1 Ne pz 6 0.431983 1 Ne pz 13210 7 -0.265307 1 Ne px 4 0.192437 1 Ne px 13211 13212 Vector 7 Occ=0.000000D+00 E= 1.056320D+00 13213 MO Center= 9.9D-17, -2.9D-17, -3.6D-17, r^2= 1.1D+00 13214 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13215 ----- ------------ --------------- ----- ------------ --------------- 13216 7 1.008747 1 Ne px 4 -0.731680 1 Ne px 13217 9 -0.376898 1 Ne pz 6 0.273378 1 Ne pz 13218 13219 Vector 8 Occ=0.000000D+00 E= 1.056320D+00 13220 MO Center= -3.2D-17, -1.8D-16, -2.4D-16, r^2= 1.1D+00 13221 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13222 ----- ------------ --------------- ----- ------------ --------------- 13223 9 0.815722 1 Ne pz 8 0.650043 1 Ne py 13224 6 -0.591672 1 Ne pz 5 -0.471500 1 Ne py 13225 7 0.272382 1 Ne px 4 -0.197568 1 Ne px 13226 13227 Vector 9 Occ=0.000000D+00 E= 1.307843D+00 13228 MO Center= 2.0D-17, -2.9D-18, 4.4D-16, r^2= 9.4D-01 13229 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13230 ----- ------------ --------------- ----- ------------ --------------- 13231 3 2.678770 1 Ne s 2 -1.464730 1 Ne s 13232 10 -0.574099 1 Ne dxx 13 -0.574099 1 Ne dyy 13233 15 -0.574099 1 Ne dzz 13234 13235 Vector 10 Occ=0.000000D+00 E= 2.980210D+00 13236 MO Center= -6.4D-17, 1.1D-16, 4.3D-17, r^2= 4.1D-01 13237 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13238 ----- ------------ --------------- ----- ------------ --------------- 13239 14 1.297545 1 Ne dyz 12 -0.869243 1 Ne dxz 13240 11 0.728991 1 Ne dxy 13241 13242 Vector 11 Occ=0.000000D+00 E= 2.980210D+00 13243 MO Center= 6.5D-17, 1.5D-16, 1.3D-17, r^2= 4.1D-01 13244 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13245 ----- ------------ --------------- ----- ------------ --------------- 13246 11 0.947030 1 Ne dxy 14 -0.838278 1 Ne dyz 13247 13 -0.660447 1 Ne dyy 10 0.353395 1 Ne dxx 13248 15 0.307052 1 Ne dzz 12 -0.299508 1 Ne dxz 13249 13250 Vector 12 Occ=0.000000D+00 E= 2.980210D+00 13251 MO Center= -8.0D-17, -4.4D-17, -6.0D-17, r^2= 4.1D-01 13252 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13253 ----- ------------ --------------- ----- ------------ --------------- 13254 12 1.342424 1 Ne dxz 14 0.605607 1 Ne dyz 13255 10 0.489509 1 Ne dxx 11 0.323541 1 Ne dxy 13256 13 -0.288352 1 Ne dyy 15 -0.201157 1 Ne dzz 13257 13258 Vector 13 Occ=0.000000D+00 E= 2.980210D+00 13259 MO Center= -3.8D-17, 2.8D-17, 1.1D-17, r^2= 4.1D-01 13260 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13261 ----- ------------ --------------- ----- ------------ --------------- 13262 11 1.177205 1 Ne dxy 10 -0.602848 1 Ne dxx 13263 13 0.550896 1 Ne dyy 12 0.491094 1 Ne dxz 13264 14 -0.183826 1 Ne dyz 13265 13266 Vector 14 Occ=0.000000D+00 E= 2.980210D+00 13267 MO Center= 2.0D-17, -3.2D-18, 1.9D-16, r^2= 4.1D-01 13268 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13269 ----- ------------ --------------- ----- ------------ --------------- 13270 15 0.928234 1 Ne dzz 10 -0.512543 1 Ne dxx 13271 14 0.461644 1 Ne dyz 13 -0.415691 1 Ne dyy 13272 12 0.333820 1 Ne dxz 11 -0.284985 1 Ne dxy 13273 13274 Vector 15 Occ=0.000000D+00 E= 5.312152D+00 13275 MO Center= -1.2D-17, 6.9D-18, -1.8D-17, r^2= 5.4D-01 13276 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13277 ----- ------------ --------------- ----- ------------ --------------- 13278 3 2.600819 1 Ne s 10 -1.405272 1 Ne dxx 13279 13 -1.405272 1 Ne dyy 15 -1.405272 1 Ne dzz 13280 1 -0.438584 1 Ne s 2 0.424268 1 Ne s 13281 13282 13283 Task times cpu: 0.1s wall: 0.1s 13284 13285 13286 NWChem Input Module 13287 ------------------- 13288 13289 13290 13291 NWChem DFT Module 13292 ----------------- 13293 13294 13295 13296 13297 Summary of "ao basis" -> "ao basis" (cartesian) 13298 ------------------------------------------------------------------------------ 13299 Tag Description Shells Functions and Types 13300 ---------------- ------------------------------ ------ --------------------- 13301 Ne user specified 6 15 3s2p1d 13302 13303 13304 Caching 1-el integrals 13305 13306 General Information 13307 ------------------- 13308 SCF calculation type: DFT 13309 Wavefunction type: closed shell. 13310 No. of atoms : 1 13311 No. of electrons : 10 13312 Alpha electrons : 5 13313 Beta electrons : 5 13314 Charge : 0 13315 Spin multiplicity: 1 13316 Use of symmetry is: off; symmetry adaption is: off 13317 Maximum number of iterations: 30 13318 AO basis - number of functions: 15 13319 number of shells: 6 13320 Convergence on energy requested: 1.00D-06 13321 Convergence on density requested: 1.00D-05 13322 Convergence on gradient requested: 5.00D-04 13323 13324 XC Information 13325 -------------- 13326 Slater Exchange Functional 1.000 local 13327 VWN V Correlation Functional 1.000 local 13328 13329 Grid Information 13330 ---------------- 13331 Grid used for XC integration: medium 13332 Radial quadrature: Mura-Knowles 13333 Angular quadrature: Lebedev. 13334 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 13335 --- ---------- --------- --------- --------- 13336 Ne 0.50 49 3.0 434 13337 Grid pruning is: on 13338 Number of quadrature shells: 49 13339 Spatial weights used: Erf1 13340 13341 Convergence Information 13342 ----------------------- 13343 Convergence aids based upon iterative change in 13344 total energy or number of iterations. 13345 Levelshifting, if invoked, occurs when the 13346 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 13347 DIIS, if invoked, will attempt to extrapolate 13348 using up to (NFOCK): 10 stored Fock matrices. 13349 13350 Damping( 0%) Levelshifting(0.5) DIIS 13351 --------------- ------------------- --------------- 13352 dE on: start ASAP start 13353 dE off: 2 iters 30 iters 30 iters 13354 13355 13356 Screening Tolerance Information 13357 ------------------------------- 13358 Density screening/tol_rho: 1.00D-10 13359 AO Gaussian exp screening on grid/accAOfunc: 14 13360 CD Gaussian exp screening on grid/accCDfunc: 20 13361 XC Gaussian exp screening on grid/accXCfunc: 20 13362 Schwarz screening/accCoul: 1.00D-08 13363 13364 ================================== 13365 === Current Density Functional === 13366 ================================== 13367 13368 1.00000000 Hartree-Fock Exchange 13369 1.00000000 OP Correlation (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 110, 10664 (1999) doi:10.1063/1.479012) 13370 13371 Superposition of Atomic Density Guess 13372 ------------------------------------- 13373 13374 Sum of atomic energies: -128.50462544 13375 13376 Non-variational initial energy 13377 ------------------------------ 13378 13379 Total energy = -128.504625 13380 1-e energy = -182.542959 13381 2-e energy = 54.038334 13382 HOMO = -0.852610 13383 LUMO = 1.078259 13384 13385 Time after variat. SCF: 5.5 13386 Time prior to 1st pass: 5.5 13387 13388 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 13389 Record size in doubles = 12289 No. of grid_pts per rec = 3070 13390 Max. records in memory = 3 Max. recs in file = 253312716 13391 13392 13393 Memory utilization after 1st SCF pass: 13394 Heap Space remaining (MW): 13.07 13069003 13395 Stack Space remaining (MW): 13.11 13107024 13396 13397 convergence iter energy DeltaE RMS-Dens Diis-err time 13398 ---------------- ----- ----------------- --------- --------- --------- ------ 13399 d= 0,ls=0.0,diis 1 -128.8848330084 -1.29D+02 2.27D-03 2.53D-03 5.5 13400 d= 0,ls=0.0,diis 2 -128.8850041248 -1.71D-04 5.74D-04 6.05D-04 5.5 13401 d= 0,ls=0.0,diis 3 -128.8850420729 -3.79D-05 4.72D-05 1.50D-06 5.5 13402 d= 0,ls=0.0,diis 4 -128.8850421621 -8.92D-08 2.22D-06 3.39D-09 5.5 13403 13404 13405 Total DFT energy = -128.885042162073 13406 One electron energy = -182.671951578867 13407 Coulomb energy = 66.251492300506 13408 Exchange-Corr. energy = -12.464582883712 13409 Nuclear repulsion energy = 0.000000000000 13410 13411 Numeric. integr. density = 9.999999405000 13412 13413 Total iterative time = 0.1s 13414 13415 13416 13417 DFT Final Molecular Orbital Analysis 13418 ------------------------------------ 13419 13420 Vector 1 Occ=2.000000D+00 E=-3.276838D+01 13421 MO Center= -8.5D-18, -1.1D-17, -9.3D-20, r^2= 9.5D-03 13422 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13423 ----- ------------ --------------- ----- ------------ --------------- 13424 1 1.000333 1 Ne s 13425 13426 Vector 2 Occ=2.000000D+00 E=-1.967764D+00 13427 MO Center= 8.5D-17, 1.1D-17, -5.4D-17, r^2= 2.7D-01 13428 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13429 ----- ------------ --------------- ----- ------------ --------------- 13430 2 0.580102 1 Ne s 3 0.488716 1 Ne s 13431 1 -0.257201 1 Ne s 13432 13433 Vector 3 Occ=2.000000D+00 E=-8.875597D-01 13434 MO Center= -6.1D-17, -1.1D-18, -3.3D-18, r^2= 3.5D-01 13435 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13436 ----- ------------ --------------- ----- ------------ --------------- 13437 4 0.697645 1 Ne px 5 0.395450 1 Ne py 13438 7 0.279129 1 Ne px 8 0.158220 1 Ne py 13439 13440 Vector 4 Occ=2.000000D+00 E=-8.875597D-01 13441 MO Center= 2.2D-17, -1.5D-17, 5.0D-17, r^2= 3.5D-01 13442 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13443 ----- ------------ --------------- ----- ------------ --------------- 13444 6 0.770017 1 Ne pz 9 0.308085 1 Ne pz 13445 4 0.201729 1 Ne px 13446 13447 Vector 5 Occ=2.000000D+00 E=-8.875597D-01 13448 MO Center= -9.5D-19, 4.8D-17, 6.3D-17, r^2= 3.5D-01 13449 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13450 ----- ------------ --------------- ----- ------------ --------------- 13451 5 0.690825 1 Ne py 4 -0.356886 1 Ne px 13452 8 0.276400 1 Ne py 6 0.223971 1 Ne pz 13453 13454 Vector 6 Occ=0.000000D+00 E= 1.054952D+00 13455 MO Center= -5.0D-17, -6.5D-17, -2.4D-16, r^2= 1.1D+00 13456 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13457 ----- ------------ --------------- ----- ------------ --------------- 13458 9 1.038154 1 Ne pz 6 -0.753407 1 Ne pz 13459 7 0.221544 1 Ne px 8 0.187160 1 Ne py 13460 4 -0.160779 1 Ne px 13461 13462 Vector 7 Occ=0.000000D+00 E= 1.054952D+00 13463 MO Center= -4.3D-17, 7.0D-17, -9.3D-18, r^2= 1.1D+00 13464 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13465 ----- ------------ --------------- ----- ------------ --------------- 13466 8 1.025301 1 Ne py 5 -0.744080 1 Ne py 13467 7 -0.310780 1 Ne px 4 0.225538 1 Ne px 13468 13469 Vector 8 Occ=0.000000D+00 E= 1.054952D+00 13470 MO Center= -4.4D-17, 8.2D-17, -2.3D-17, r^2= 1.1D+00 13471 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13472 ----- ------------ --------------- ----- ------------ --------------- 13473 7 1.008072 1 Ne px 4 -0.731576 1 Ne px 13474 8 0.274959 1 Ne py 9 -0.264695 1 Ne pz 13475 5 -0.199543 1 Ne py 6 0.192094 1 Ne pz 13476 13477 Vector 9 Occ=0.000000D+00 E= 1.309597D+00 13478 MO Center= 1.6D-16, -4.3D-17, 2.3D-16, r^2= 9.4D-01 13479 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13480 ----- ------------ --------------- ----- ------------ --------------- 13481 3 2.680197 1 Ne s 2 -1.464837 1 Ne s 13482 10 -0.575058 1 Ne dxx 13 -0.575058 1 Ne dyy 13483 15 -0.575058 1 Ne dzz 13484 13485 Vector 10 Occ=0.000000D+00 E= 2.990285D+00 13486 MO Center= 6.1D-18, 2.3D-17, 1.3D-16, r^2= 4.1D-01 13487 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13488 ----- ------------ --------------- ----- ------------ --------------- 13489 14 1.586451 1 Ne dyz 12 -0.664521 1 Ne dxz 13490 11 0.194247 1 Ne dxy 13491 13492 Vector 11 Occ=0.000000D+00 E= 2.990285D+00 13493 MO Center= 3.2D-17, -2.4D-17, 2.4D-18, r^2= 4.1D-01 13494 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13495 ----- ------------ --------------- ----- ------------ --------------- 13496 11 1.567099 1 Ne dxy 10 -0.329089 1 Ne dxx 13497 13 0.324920 1 Ne dyy 14 -0.268077 1 Ne dyz 13498 12 -0.211082 1 Ne dxz 13499 13500 Vector 12 Occ=0.000000D+00 E= 2.990285D+00 13501 MO Center= -4.3D-17, 2.6D-17, -4.7D-17, r^2= 4.1D-01 13502 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13503 ----- ------------ --------------- ----- ------------ --------------- 13504 12 1.330203 1 Ne dxz 11 0.596367 1 Ne dxy 13505 14 0.470850 1 Ne dyz 10 0.420265 1 Ne dxx 13506 13 -0.385731 1 Ne dyy 13507 13508 Vector 13 Occ=0.000000D+00 E= 2.990285D+00 13509 MO Center= 1.7D-17, -1.2D-17, 5.0D-17, r^2= 4.1D-01 13510 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13511 ----- ------------ --------------- ----- ------------ --------------- 13512 15 0.977799 1 Ne dzz 10 -0.616086 1 Ne dxx 13513 13 -0.361713 1 Ne dyy 12 0.242137 1 Ne dxz 13514 13515 Vector 14 Occ=0.000000D+00 E= 2.990285D+00 13516 MO Center= -5.7D-18, 9.5D-17, 3.0D-17, r^2= 4.1D-01 13517 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13518 ----- ------------ --------------- ----- ------------ --------------- 13519 12 0.828122 1 Ne dxz 13 0.783489 1 Ne dyy 13520 10 -0.579237 1 Ne dxx 14 0.431672 1 Ne dyz 13521 11 -0.381697 1 Ne dxy 15 -0.204252 1 Ne dzz 13522 13523 Vector 15 Occ=0.000000D+00 E= 5.314673D+00 13524 MO Center= 5.8D-18, 1.4D-18, -6.9D-18, r^2= 5.4D-01 13525 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13526 ----- ------------ --------------- ----- ------------ --------------- 13527 3 2.598713 1 Ne s 10 -1.404892 1 Ne dxx 13528 13 -1.404892 1 Ne dyy 15 -1.404892 1 Ne dzz 13529 1 -0.438466 1 Ne s 2 0.424908 1 Ne s 13530 13531 13532 Task times cpu: 0.1s wall: 0.1s 13533 13534 13535 NWChem Input Module 13536 ------------------- 13537 13538 13539 13540 NWChem DFT Module 13541 ----------------- 13542 13543 13544 13545 13546 Summary of "ao basis" -> "ao basis" (cartesian) 13547 ------------------------------------------------------------------------------ 13548 Tag Description Shells Functions and Types 13549 ---------------- ------------------------------ ------ --------------------- 13550 Ne user specified 6 15 3s2p1d 13551 13552 13553 Caching 1-el integrals 13554 13555 General Information 13556 ------------------- 13557 SCF calculation type: DFT 13558 Wavefunction type: closed shell. 13559 No. of atoms : 1 13560 No. of electrons : 10 13561 Alpha electrons : 5 13562 Beta electrons : 5 13563 Charge : 0 13564 Spin multiplicity: 1 13565 Use of symmetry is: off; symmetry adaption is: off 13566 Maximum number of iterations: 30 13567 AO basis - number of functions: 15 13568 number of shells: 6 13569 Convergence on energy requested: 1.00D-06 13570 Convergence on density requested: 1.00D-05 13571 Convergence on gradient requested: 5.00D-04 13572 13573 XC Information 13574 -------------- 13575 Slater Exchange Functional 1.000 local 13576 VWN V Correlation Functional 1.000 local 13577 13578 Grid Information 13579 ---------------- 13580 Grid used for XC integration: medium 13581 Radial quadrature: Mura-Knowles 13582 Angular quadrature: Lebedev. 13583 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 13584 --- ---------- --------- --------- --------- 13585 Ne 0.50 49 3.0 434 13586 Grid pruning is: on 13587 Number of quadrature shells: 49 13588 Spatial weights used: Erf1 13589 13590 Convergence Information 13591 ----------------------- 13592 Convergence aids based upon iterative change in 13593 total energy or number of iterations. 13594 Levelshifting, if invoked, occurs when the 13595 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 13596 DIIS, if invoked, will attempt to extrapolate 13597 using up to (NFOCK): 10 stored Fock matrices. 13598 13599 Damping( 0%) Levelshifting(0.5) DIIS 13600 --------------- ------------------- --------------- 13601 dE on: start ASAP start 13602 dE off: 2 iters 30 iters 30 iters 13603 13604 13605 Screening Tolerance Information 13606 ------------------------------- 13607 Density screening/tol_rho: 1.00D-10 13608 AO Gaussian exp screening on grid/accAOfunc: 14 13609 CD Gaussian exp screening on grid/accCDfunc: 20 13610 XC Gaussian exp screening on grid/accXCfunc: 20 13611 Schwarz screening/accCoul: 1.00D-08 13612 13613 ================================== 13614 === Current Density Functional === 13615 ================================== 13616 13617 1.00000000 Hartree-Fock Exchange 13618 1.00000000 OPT Correlation (NC Handy, AJ Cohen, Mol.Phys. 99, 607 (2001) doi:10.1080/00268970010023435) 13619 13620 Superposition of Atomic Density Guess 13621 ------------------------------------- 13622 13623 Sum of atomic energies: -128.50462544 13624 13625 Non-variational initial energy 13626 ------------------------------ 13627 13628 Total energy = -128.504625 13629 1-e energy = -182.542959 13630 2-e energy = 54.038334 13631 HOMO = -0.852610 13632 LUMO = 1.078259 13633 13634 Time after variat. SCF: 5.6 13635 Time prior to 1st pass: 5.6 13636 13637 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 13638 Record size in doubles = 12289 No. of grid_pts per rec = 3070 13639 Max. records in memory = 3 Max. recs in file = 253312716 13640 13641 13642 Memory utilization after 1st SCF pass: 13643 Heap Space remaining (MW): 13.07 13069003 13644 Stack Space remaining (MW): 13.11 13107024 13645 13646 convergence iter energy DeltaE RMS-Dens Diis-err time 13647 ---------------- ----- ----------------- --------- --------- --------- ------ 13648 d= 0,ls=0.0,diis 1 -128.7583942846 -1.29D+02 1.57D-03 1.17D-03 5.6 13649 d= 0,ls=0.0,diis 2 -128.7584711059 -7.68D-05 3.72D-04 2.37D-04 5.7 13650 d= 0,ls=0.0,diis 3 -128.7584854520 -1.43D-05 4.79D-05 1.64D-06 5.7 13651 d= 0,ls=0.0,diis 4 -128.7584855881 -1.36D-07 1.72D-06 2.34D-09 5.7 13652 13653 13654 Total DFT energy = -128.758485588061 13655 One electron energy = -182.627893108363 13656 Coulomb energy = 66.200696368483 13657 Exchange-Corr. energy = -12.331288848181 13658 Nuclear repulsion energy = 0.000000000000 13659 13660 Numeric. integr. density = 9.999999400272 13661 13662 Total iterative time = 0.1s 13663 13664 13665 13666 DFT Final Molecular Orbital Analysis 13667 ------------------------------------ 13668 13669 Vector 1 Occ=2.000000D+00 E=-3.275907D+01 13670 MO Center= 7.9D-20, 1.1D-18, 2.5D-19, r^2= 9.5D-03 13671 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13672 ----- ------------ --------------- ----- ------------ --------------- 13673 1 1.000340 1 Ne s 13674 13675 Vector 2 Occ=2.000000D+00 E=-1.958652D+00 13676 MO Center= 8.7D-18, 1.3D-17, -1.3D-17, r^2= 2.7D-01 13677 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13678 ----- ------------ --------------- ----- ------------ --------------- 13679 2 0.579336 1 Ne s 3 0.490188 1 Ne s 13680 1 -0.257202 1 Ne s 13681 13682 Vector 3 Occ=2.000000D+00 E=-8.784971D-01 13683 MO Center= -2.8D-17, 4.4D-17, -7.2D-17, r^2= 3.5D-01 13684 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13685 ----- ------------ --------------- ----- ------------ --------------- 13686 6 0.795111 1 Ne pz 9 0.319758 1 Ne pz 13687 13688 Vector 4 Occ=2.000000D+00 E=-8.784971D-01 13689 MO Center= -6.0D-17, 9.5D-18, 3.3D-18, r^2= 3.5D-01 13690 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13691 ----- ------------ --------------- ----- ------------ --------------- 13692 5 0.685234 1 Ne py 4 0.414624 1 Ne px 13693 8 0.275570 1 Ne py 7 0.166743 1 Ne px 13694 13695 Vector 5 Occ=2.000000D+00 E=-8.784971D-01 13696 MO Center= 4.8D-17, -1.3D-18, 2.9D-17, r^2= 3.5D-01 13697 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13698 ----- ------------ --------------- ----- ------------ --------------- 13699 4 0.679745 1 Ne px 5 -0.426556 1 Ne py 13700 7 0.273363 1 Ne px 8 -0.171542 1 Ne py 13701 13702 Vector 6 Occ=0.000000D+00 E= 1.061604D+00 13703 MO Center= -2.7D-17, 9.4D-17, 1.8D-16, r^2= 1.1D+00 13704 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13705 ----- ------------ --------------- ----- ------------ --------------- 13706 9 0.893990 1 Ne pz 6 -0.649818 1 Ne pz 13707 8 0.589941 1 Ne py 5 -0.428813 1 Ne py 13708 13709 Vector 7 Occ=0.000000D+00 E= 1.061604D+00 13710 MO Center= -1.0D-16, -7.3D-17, 9.8D-17, r^2= 1.1D+00 13711 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13712 ----- ------------ --------------- ----- ------------ --------------- 13713 7 0.856817 1 Ne px 4 -0.622798 1 Ne px 13714 8 0.591418 1 Ne py 5 -0.429886 1 Ne py 13715 9 -0.277722 1 Ne pz 6 0.201869 1 Ne pz 13716 13717 Vector 8 Occ=0.000000D+00 E= 1.061604D+00 13718 MO Center= -8.5D-17, 1.4D-16, -1.1D-16, r^2= 1.1D+00 13719 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13720 ----- ------------ --------------- ----- ------------ --------------- 13721 8 -0.680613 1 Ne py 7 0.642739 1 Ne px 13722 9 0.533566 1 Ne pz 5 0.494720 1 Ne py 13723 4 -0.467190 1 Ne px 6 -0.387835 1 Ne pz 13724 13725 Vector 9 Occ=0.000000D+00 E= 1.315602D+00 13726 MO Center= 2.5D-16, -1.6D-16, -2.0D-16, r^2= 9.4D-01 13727 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13728 ----- ------------ --------------- ----- ------------ --------------- 13729 3 2.680254 1 Ne s 2 -1.465092 1 Ne s 13730 10 -0.575236 1 Ne dxx 13 -0.575236 1 Ne dyy 13731 15 -0.575236 1 Ne dzz 13732 13733 Vector 10 Occ=0.000000D+00 E= 2.998619D+00 13734 MO Center= 1.2D-17, 1.0D-16, 2.6D-17, r^2= 4.1D-01 13735 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13736 ----- ------------ --------------- ----- ------------ --------------- 13737 10 0.820214 1 Ne dxx 13 -0.799434 1 Ne dyy 13738 14 -0.422110 1 Ne dyz 12 0.337342 1 Ne dxz 13739 11 -0.288911 1 Ne dxy 13740 13741 Vector 11 Occ=0.000000D+00 E= 2.998619D+00 13742 MO Center= -3.0D-17, 1.3D-17, 3.0D-17, r^2= 4.1D-01 13743 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13744 ----- ------------ --------------- ----- ------------ --------------- 13745 14 -1.076661 1 Ne dyz 11 1.069706 1 Ne dxy 13746 12 -0.821961 1 Ne dxz 13747 13748 Vector 12 Occ=0.000000D+00 E= 2.998619D+00 13749 MO Center= 5.5D-17, -1.4D-16, 9.1D-17, r^2= 4.1D-01 13750 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13751 ----- ------------ --------------- ----- ------------ --------------- 13752 14 1.254956 1 Ne dyz 11 1.018892 1 Ne dxy 13753 10 0.287704 1 Ne dxx 13 -0.275479 1 Ne dyy 13754 12 -0.263293 1 Ne dxz 13755 13756 Vector 13 Occ=0.000000D+00 E= 2.998619D+00 13757 MO Center= -5.6D-17, 2.3D-17, 2.3D-17, r^2= 4.1D-01 13758 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13759 ----- ------------ --------------- ----- ------------ --------------- 13760 12 1.461112 1 Ne dxz 11 0.843989 1 Ne dxy 13761 14 -0.276232 1 Ne dyz 10 -0.158662 1 Ne dxx 13762 13763 Vector 14 Occ=0.000000D+00 E= 2.998619D+00 13764 MO Center= -5.6D-17, -2.6D-17, 4.6D-17, r^2= 4.1D-01 13765 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13766 ----- ------------ --------------- ----- ------------ --------------- 13767 15 0.992841 1 Ne dzz 13 -0.524613 1 Ne dyy 13768 10 -0.468229 1 Ne dxx 13769 13770 Vector 15 Occ=0.000000D+00 E= 5.322743D+00 13771 MO Center= -5.3D-18, -6.7D-19, -2.7D-18, r^2= 5.4D-01 13772 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13773 ----- ------------ --------------- ----- ------------ --------------- 13774 3 2.598376 1 Ne s 10 -1.404822 1 Ne dxx 13775 13 -1.404822 1 Ne dyy 15 -1.404822 1 Ne dzz 13776 1 -0.438449 1 Ne s 2 0.425074 1 Ne s 13777 13778 13779 Task times cpu: 0.2s wall: 0.2s 13780 13781 13782 NWChem Input Module 13783 ------------------- 13784 13785 13786 13787 NWChem DFT Module 13788 ----------------- 13789 13790 13791 13792 13793 Summary of "ao basis" -> "ao basis" (cartesian) 13794 ------------------------------------------------------------------------------ 13795 Tag Description Shells Functions and Types 13796 ---------------- ------------------------------ ------ --------------------- 13797 Ne user specified 6 15 3s2p1d 13798 13799 13800 Caching 1-el integrals 13801 13802 General Information 13803 ------------------- 13804 SCF calculation type: DFT 13805 Wavefunction type: closed shell. 13806 No. of atoms : 1 13807 No. of electrons : 10 13808 Alpha electrons : 5 13809 Beta electrons : 5 13810 Charge : 0 13811 Spin multiplicity: 1 13812 Use of symmetry is: off; symmetry adaption is: off 13813 Maximum number of iterations: 30 13814 AO basis - number of functions: 15 13815 number of shells: 6 13816 Convergence on energy requested: 1.00D-06 13817 Convergence on density requested: 1.00D-05 13818 Convergence on gradient requested: 5.00D-04 13819 13820 XC Information 13821 -------------- 13822 Slater Exchange Functional 1.000 local 13823 VWN V Correlation Functional 1.000 local 13824 13825 Grid Information 13826 ---------------- 13827 Grid used for XC integration: medium 13828 Radial quadrature: Mura-Knowles 13829 Angular quadrature: Lebedev. 13830 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 13831 --- ---------- --------- --------- --------- 13832 Ne 0.50 49 3.0 434 13833 Grid pruning is: on 13834 Number of quadrature shells: 49 13835 Spatial weights used: Erf1 13836 13837 Convergence Information 13838 ----------------------- 13839 Convergence aids based upon iterative change in 13840 total energy or number of iterations. 13841 Levelshifting, if invoked, occurs when the 13842 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 13843 DIIS, if invoked, will attempt to extrapolate 13844 using up to (NFOCK): 10 stored Fock matrices. 13845 13846 Damping( 0%) Levelshifting(0.5) DIIS 13847 --------------- ------------------- --------------- 13848 dE on: start ASAP start 13849 dE off: 2 iters 30 iters 30 iters 13850 13851 13852 Screening Tolerance Information 13853 ------------------------------- 13854 Density screening/tol_rho: 1.00D-10 13855 AO Gaussian exp screening on grid/accAOfunc: 14 13856 CD Gaussian exp screening on grid/accCDfunc: 20 13857 XC Gaussian exp screening on grid/accXCfunc: 20 13858 Schwarz screening/accCoul: 1.00D-08 13859 13860 ================================== 13861 === Current Density Functional === 13862 ================================== 13863 13864 1.00000000 Hartree-Fock Exchange 13865 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-#) 13866 13867 Superposition of Atomic Density Guess 13868 ------------------------------------- 13869 13870 Sum of atomic energies: -128.50462544 13871 13872 Non-variational initial energy 13873 ------------------------------ 13874 13875 Total energy = -128.504625 13876 1-e energy = -182.542959 13877 2-e energy = 54.038334 13878 HOMO = -0.852610 13879 LUMO = 1.078259 13880 13881 Time after variat. SCF: 5.8 13882 Time prior to 1st pass: 5.8 13883 13884 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 13885 Record size in doubles = 12289 No. of grid_pts per rec = 3070 13886 Max. records in memory = 3 Max. recs in file = 253312716 13887 13888 13889 Memory utilization after 1st SCF pass: 13890 Heap Space remaining (MW): 13.07 13069003 13891 Stack Space remaining (MW): 13.11 13107024 13892 13893 convergence iter energy DeltaE RMS-Dens Diis-err time 13894 ---------------- ----- ----------------- --------- --------- --------- ------ 13895 d= 0,ls=0.0,diis 1 -128.8731764658 -1.29D+02 2.15D-03 2.58D-03 5.8 13896 d= 0,ls=0.0,diis 2 -128.8733467777 -1.70D-04 5.57D-04 5.87D-04 5.8 13897 d= 0,ls=0.0,diis 3 -128.8733834606 -3.67D-05 4.27D-05 1.27D-06 5.8 13898 d= 0,ls=0.0,diis 4 -128.8733835193 -5.87D-08 1.70D-06 2.95D-09 5.9 13899 13900 13901 Total DFT energy = -128.873383519285 13902 One electron energy = -182.675899966770 13903 Coulomb energy = 66.256251142721 13904 Exchange-Corr. energy = -12.453734695236 13905 Nuclear repulsion energy = 0.000000000000 13906 13907 Numeric. integr. density = 9.999999405178 13908 13909 Total iterative time = 0.1s 13910 13911 13912 13913 DFT Final Molecular Orbital Analysis 13914 ------------------------------------ 13915 13916 Vector 1 Occ=2.000000D+00 E=-3.275595D+01 13917 MO Center= -8.9D-18, -8.6D-18, -1.1D-18, r^2= 9.5D-03 13918 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13919 ----- ------------ --------------- ----- ------------ --------------- 13920 1 1.000365 1 Ne s 13921 13922 Vector 2 Occ=2.000000D+00 E=-1.978692D+00 13923 MO Center= 1.2D-16, -1.8D-17, 2.8D-17, r^2= 2.7D-01 13924 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13925 ----- ------------ --------------- ----- ------------ --------------- 13926 2 0.580183 1 Ne s 3 0.489737 1 Ne s 13927 1 -0.257326 1 Ne s 13928 13929 Vector 3 Occ=2.000000D+00 E=-8.948745D-01 13930 MO Center= -2.6D-17, 5.2D-17, 7.8D-18, r^2= 3.5D-01 13931 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13932 ----- ------------ --------------- ----- ------------ --------------- 13933 6 0.742747 1 Ne pz 9 0.297117 1 Ne pz 13934 5 -0.259042 1 Ne py 4 -0.189873 1 Ne px 13935 13936 Vector 4 Occ=2.000000D+00 E=-8.948745D-01 13937 MO Center= -2.0D-17, -1.4D-17, 1.1D-17, r^2= 3.5D-01 13938 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13939 ----- ------------ --------------- ----- ------------ --------------- 13940 5 0.623607 1 Ne py 4 0.403829 1 Ne px 13941 6 0.320724 1 Ne pz 8 0.249458 1 Ne py 13942 7 0.161541 1 Ne px 13943 13944 Vector 5 Occ=2.000000D+00 E=-8.948745D-01 13945 MO Center= -3.4D-17, -2.9D-17, 1.3D-16, r^2= 3.5D-01 13946 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13947 ----- ------------ --------------- ----- ------------ --------------- 13948 4 0.675054 1 Ne px 5 -0.445913 1 Ne py 13949 7 0.270038 1 Ne px 8 -0.178376 1 Ne py 13950 13951 Vector 6 Occ=0.000000D+00 E= 1.059509D+00 13952 MO Center= 7.4D-18, 3.3D-17, 1.1D-17, r^2= 1.1D+00 13953 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13954 ----- ------------ --------------- ----- ------------ --------------- 13955 9 1.046995 1 Ne pz 6 -0.759777 1 Ne pz 13956 7 0.246525 1 Ne px 4 -0.178897 1 Ne px 13957 13958 Vector 7 Occ=0.000000D+00 E= 1.059509D+00 13959 MO Center= 4.2D-17, -2.7D-16, -9.9D-17, r^2= 1.1D+00 13960 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13961 ----- ------------ --------------- ----- ------------ --------------- 13962 8 1.074007 1 Ne py 5 -0.779379 1 Ne py 13963 13964 Vector 8 Occ=0.000000D+00 E= 1.059509D+00 13965 MO Center= 1.1D-16, 1.4D-17, -1.6D-17, r^2= 1.1D+00 13966 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13967 ----- ------------ --------------- ----- ------------ --------------- 13968 7 1.048527 1 Ne px 4 -0.760890 1 Ne px 13969 9 -0.242927 1 Ne pz 6 0.176286 1 Ne pz 13970 13971 Vector 9 Occ=0.000000D+00 E= 1.306038D+00 13972 MO Center= -1.2D-16, 3.8D-16, 9.8D-17, r^2= 9.4D-01 13973 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13974 ----- ------------ --------------- ----- ------------ --------------- 13975 3 2.664734 1 Ne s 2 -1.467354 1 Ne s 13976 10 -0.566726 1 Ne dxx 13 -0.566726 1 Ne dyy 13977 15 -0.566726 1 Ne dzz 13978 13979 Vector 10 Occ=0.000000D+00 E= 2.979284D+00 13980 MO Center= -4.4D-17, 2.9D-17, -1.3D-16, r^2= 4.1D-01 13981 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13982 ----- ------------ --------------- ----- ------------ --------------- 13983 14 1.281636 1 Ne dyz 12 -0.841719 1 Ne dxz 13984 11 0.784669 1 Ne dxy 13985 13986 Vector 11 Occ=0.000000D+00 E= 2.979284D+00 13987 MO Center= -1.4D-16, -6.2D-17, 2.0D-17, r^2= 4.1D-01 13988 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13989 ----- ------------ --------------- ----- ------------ --------------- 13990 10 0.869574 1 Ne dxx 13 -0.846971 1 Ne dyy 13991 12 -0.207001 1 Ne dxz 13992 13993 Vector 12 Occ=0.000000D+00 E= 2.979284D+00 13994 MO Center= -8.6D-17, -4.4D-17, 1.2D-16, r^2= 4.1D-01 13995 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13996 ----- ------------ --------------- ----- ------------ --------------- 13997 12 1.165095 1 Ne dxz 14 1.134883 1 Ne dyz 13998 11 -0.588050 1 Ne dxy 13999 14000 Vector 13 Occ=0.000000D+00 E= 2.979284D+00 14001 MO Center= 3.0D-17, -8.8D-17, -6.2D-17, r^2= 4.1D-01 14002 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14003 ----- ------------ --------------- ----- ------------ --------------- 14004 11 1.356393 1 Ne dxy 12 0.899251 1 Ne dxz 14005 15 0.312913 1 Ne dzz 13 -0.218397 1 Ne dyy 14006 14 -0.206046 1 Ne dyz 14007 14008 Vector 14 Occ=0.000000D+00 E= 2.979284D+00 14009 MO Center= 7.4D-17, -2.9D-17, -8.3D-17, r^2= 4.1D-01 14010 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14011 ----- ------------ --------------- ----- ------------ --------------- 14012 15 0.948832 1 Ne dzz 10 -0.475342 1 Ne dxx 14013 13 -0.473490 1 Ne dyy 11 -0.445620 1 Ne dxy 14014 12 -0.287334 1 Ne dxz 14015 14016 Vector 15 Occ=0.000000D+00 E= 5.318468D+00 14017 MO Center= -7.5D-18, -1.5D-19, -2.9D-18, r^2= 5.5D-01 14018 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14019 ----- ------------ --------------- ----- ------------ --------------- 14020 3 2.614375 1 Ne s 10 -1.408278 1 Ne dxx 14021 13 -1.408278 1 Ne dyy 15 -1.408278 1 Ne dzz 14022 1 -0.438349 1 Ne s 2 0.416022 1 Ne s 14023 14024 14025 Task times cpu: 0.1s wall: 0.1s 14026 14027 14028 NWChem Input Module 14029 ------------------- 14030 14031 14032 14033 NWChem DFT Module 14034 ----------------- 14035 14036 14037 14038 14039 Summary of "ao basis" -> "ao basis" (cartesian) 14040 ------------------------------------------------------------------------------ 14041 Tag Description Shells Functions and Types 14042 ---------------- ------------------------------ ------ --------------------- 14043 Ne user specified 6 15 3s2p1d 14044 14045 14046 Caching 1-el integrals 14047 14048 General Information 14049 ------------------- 14050 SCF calculation type: DFT 14051 Wavefunction type: closed shell. 14052 No. of atoms : 1 14053 No. of electrons : 10 14054 Alpha electrons : 5 14055 Beta electrons : 5 14056 Charge : 0 14057 Spin multiplicity: 1 14058 Use of symmetry is: off; symmetry adaption is: off 14059 Maximum number of iterations: 30 14060 AO basis - number of functions: 15 14061 number of shells: 6 14062 Convergence on energy requested: 1.00D-06 14063 Convergence on density requested: 1.00D-05 14064 Convergence on gradient requested: 5.00D-04 14065 14066 XC Information 14067 -------------- 14068 Slater Exchange Functional 1.000 local 14069 VWN V Correlation Functional 1.000 local 14070 14071 Grid Information 14072 ---------------- 14073 Grid used for XC integration: medium 14074 Radial quadrature: Mura-Knowles 14075 Angular quadrature: Lebedev. 14076 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 14077 --- ---------- --------- --------- --------- 14078 Ne 0.50 49 3.0 434 14079 Grid pruning is: on 14080 Number of quadrature shells: 49 14081 Spatial weights used: Erf1 14082 14083 Convergence Information 14084 ----------------------- 14085 Convergence aids based upon iterative change in 14086 total energy or number of iterations. 14087 Levelshifting, if invoked, occurs when the 14088 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 14089 DIIS, if invoked, will attempt to extrapolate 14090 using up to (NFOCK): 10 stored Fock matrices. 14091 14092 Damping( 0%) Levelshifting(0.5) DIIS 14093 --------------- ------------------- --------------- 14094 dE on: start ASAP start 14095 dE off: 2 iters 30 iters 30 iters 14096 14097 14098 Screening Tolerance Information 14099 ------------------------------- 14100 Density screening/tol_rho: 1.00D-10 14101 AO Gaussian exp screening on grid/accAOfunc: 14 14102 CD Gaussian exp screening on grid/accCDfunc: 20 14103 XC Gaussian exp screening on grid/accXCfunc: 20 14104 Schwarz screening/accCoul: 1.00D-08 14105 14106 ================================== 14107 === Current Density Functional === 14108 ================================== 14109 14110 1.00000000 Hartree-Fock Exchange 14111 1.00000000 PBE Correlation (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) 14112 14113 Superposition of Atomic Density Guess 14114 ------------------------------------- 14115 14116 Sum of atomic energies: -128.50462544 14117 14118 Non-variational initial energy 14119 ------------------------------ 14120 14121 Total energy = -128.504625 14122 1-e energy = -182.542959 14123 2-e energy = 54.038334 14124 HOMO = -0.852610 14125 LUMO = 1.078259 14126 14127 Time after variat. SCF: 5.9 14128 Time prior to 1st pass: 5.9 14129 14130 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 14131 Record size in doubles = 12289 No. of grid_pts per rec = 3070 14132 Max. records in memory = 3 Max. recs in file = 253312716 14133 14134 14135 Memory utilization after 1st SCF pass: 14136 Heap Space remaining (MW): 13.07 13069003 14137 Stack Space remaining (MW): 13.11 13107024 14138 14139 convergence iter energy DeltaE RMS-Dens Diis-err time 14140 ---------------- ----- ----------------- --------- --------- --------- ------ 14141 d= 0,ls=0.0,diis 1 -128.8544149635 -1.29D+02 2.79D-03 3.57D-03 5.9 14142 d= 0,ls=0.0,diis 2 -128.8546503569 -2.35D-04 6.24D-04 6.39D-04 5.9 14143 d= 0,ls=0.0,diis 3 -128.8546885605 -3.82D-05 9.31D-05 6.34D-06 6.0 14144 d= 0,ls=0.0,diis 4 -128.8546890834 -5.23D-07 2.02D-06 3.22D-09 6.0 14145 14146 14147 Total DFT energy = -128.854689083401 14148 One electron energy = -182.678445577396 14149 Coulomb energy = 66.259068689209 14150 Exchange-Corr. energy = -12.435312195213 14151 Nuclear repulsion energy = 0.000000000000 14152 14153 Numeric. integr. density = 9.999999405758 14154 14155 Total iterative time = 0.1s 14156 14157 14158 14159 DFT Final Molecular Orbital Analysis 14160 ------------------------------------ 14161 14162 Vector 1 Occ=2.000000D+00 E=-3.275152D+01 14163 MO Center= -9.0D-18, -9.0D-18, 6.2D-19, r^2= 9.5D-03 14164 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14165 ----- ------------ --------------- ----- ------------ --------------- 14166 1 1.000347 1 Ne s 14167 14168 Vector 2 Occ=2.000000D+00 E=-1.976158D+00 14169 MO Center= 1.2D-16, 3.7D-17, 4.6D-17, r^2= 2.7D-01 14170 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14171 ----- ------------ --------------- ----- ------------ --------------- 14172 2 0.580848 1 Ne s 3 0.484680 1 Ne s 14173 1 -0.256849 1 Ne s 14174 14175 Vector 3 Occ=2.000000D+00 E=-8.921820D-01 14176 MO Center= 3.5D-18, 4.8D-17, 4.5D-17, r^2= 3.5D-01 14177 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14178 ----- ------------ --------------- ----- ------------ --------------- 14179 4 0.590608 1 Ne px 5 -0.552027 1 Ne py 14180 7 0.236114 1 Ne px 8 -0.220690 1 Ne py 14181 14182 Vector 4 Occ=2.000000D+00 E=-8.921820D-01 14183 MO Center= -2.9D-17, -9.3D-17, -3.9D-17, r^2= 3.5D-01 14184 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14185 ----- ------------ --------------- ----- ------------ --------------- 14186 5 0.584124 1 Ne py 4 0.535305 1 Ne px 14187 8 0.233521 1 Ne py 7 0.214005 1 Ne px 14188 6 0.165090 1 Ne pz 14189 14190 Vector 5 Occ=2.000000D+00 E=-8.921820D-01 14191 MO Center= 2.7D-17, 1.0D-17, -2.5D-17, r^2= 3.5D-01 14192 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14193 ----- ------------ --------------- ----- ------------ --------------- 14194 6 0.791389 1 Ne pz 9 0.316382 1 Ne pz 14195 14196 Vector 6 Occ=0.000000D+00 E= 1.058338D+00 14197 MO Center= -4.6D-17, 8.9D-17, 4.9D-17, r^2= 1.1D+00 14198 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14199 ----- ------------ --------------- ----- ------------ --------------- 14200 8 1.054034 1 Ne py 5 -0.764741 1 Ne py 14201 7 -0.185801 1 Ne px 14202 14203 Vector 7 Occ=0.000000D+00 E= 1.058338D+00 14204 MO Center= 1.5D-16, 1.3D-16, 2.9D-17, r^2= 1.1D+00 14205 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14206 ----- ------------ --------------- ----- ------------ --------------- 14207 7 0.992911 1 Ne px 4 -0.720394 1 Ne px 14208 9 0.400239 1 Ne pz 6 -0.290388 1 Ne pz 14209 14210 Vector 8 Occ=0.000000D+00 E= 1.058338D+00 14211 MO Center= -1.2D-16, -3.6D-17, 2.4D-16, r^2= 1.1D+00 14212 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14213 ----- ------------ --------------- ----- ------------ --------------- 14214 9 0.992632 1 Ne pz 6 -0.720191 1 Ne pz 14215 7 -0.376311 1 Ne px 4 0.273027 1 Ne px 14216 8 -0.187288 1 Ne py 14217 14218 Vector 9 Occ=0.000000D+00 E= 1.309675D+00 14219 MO Center= -5.1D-17, -5.0D-17, -3.9D-16, r^2= 9.4D-01 14220 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14221 ----- ------------ --------------- ----- ------------ --------------- 14222 3 2.678698 1 Ne s 2 -1.464712 1 Ne s 14223 10 -0.574044 1 Ne dxx 13 -0.574044 1 Ne dyy 14224 15 -0.574044 1 Ne dzz 14225 14226 Vector 10 Occ=0.000000D+00 E= 2.980151D+00 14227 MO Center= 1.0D-16, -3.1D-16, 1.6D-16, r^2= 4.1D-01 14228 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14229 ----- ------------ --------------- ----- ------------ --------------- 14230 14 1.463251 1 Ne dyz 11 0.724168 1 Ne dxy 14231 12 -0.575443 1 Ne dxz 14232 14233 Vector 11 Occ=0.000000D+00 E= 2.980151D+00 14234 MO Center= 4.6D-17, 1.3D-16, 1.3D-17, r^2= 4.1D-01 14235 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14236 ----- ------------ --------------- ----- ------------ --------------- 14237 13 -0.830870 1 Ne dyy 10 0.773534 1 Ne dxx 14238 11 0.478547 1 Ne dxy 14 -0.358741 1 Ne dyz 14239 12 -0.241507 1 Ne dxz 14240 14241 Vector 12 Occ=0.000000D+00 E= 2.980151D+00 14242 MO Center= -5.6D-17, 8.6D-17, 3.3D-17, r^2= 4.1D-01 14243 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14244 ----- ------------ --------------- ----- ------------ --------------- 14245 11 1.213838 1 Ne dxy 14 -0.832021 1 Ne dyz 14246 12 -0.630031 1 Ne dxz 10 -0.359857 1 Ne dxx 14247 13 0.290505 1 Ne dyy 14248 14249 Vector 13 Occ=0.000000D+00 E= 2.980151D+00 14250 MO Center= 5.6D-17, 5.2D-17, -2.0D-17, r^2= 4.1D-01 14251 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14252 ----- ------------ --------------- ----- ------------ --------------- 14253 12 1.137768 1 Ne dxz 11 0.740635 1 Ne dxy 14254 15 -0.620317 1 Ne dzz 10 0.323410 1 Ne dxx 14255 13 0.296907 1 Ne dyy 14256 14257 Vector 14 Occ=0.000000D+00 E= 2.980151D+00 14258 MO Center= 5.1D-17, -2.8D-17, -1.3D-17, r^2= 4.1D-01 14259 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14260 ----- ------------ --------------- ----- ------------ --------------- 14261 12 0.958689 1 Ne dxz 15 0.778621 1 Ne dzz 14262 11 0.473953 1 Ne dxy 10 -0.408340 1 Ne dxx 14263 13 -0.370281 1 Ne dyy 14 0.189956 1 Ne dyz 14264 14265 Vector 15 Occ=0.000000D+00 E= 5.313463D+00 14266 MO Center= 8.3D-18, 2.9D-18, 4.6D-18, r^2= 5.4D-01 14267 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14268 ----- ------------ --------------- ----- ------------ --------------- 14269 3 2.601013 1 Ne s 10 -1.405292 1 Ne dxx 14270 13 -1.405292 1 Ne dyy 15 -1.405292 1 Ne dzz 14271 1 -0.438641 1 Ne s 2 0.424320 1 Ne s 14272 14273 14274 Task times cpu: 0.1s wall: 0.1s 14275 14276 14277 NWChem Input Module 14278 ------------------- 14279 14280 14281 14282 NWChem DFT Module 14283 ----------------- 14284 14285 14286 14287 14288 Summary of "ao basis" -> "ao basis" (cartesian) 14289 ------------------------------------------------------------------------------ 14290 Tag Description Shells Functions and Types 14291 ---------------- ------------------------------ ------ --------------------- 14292 Ne user specified 6 15 3s2p1d 14293 14294 14295 Caching 1-el integrals 14296 14297 General Information 14298 ------------------- 14299 SCF calculation type: DFT 14300 Wavefunction type: closed shell. 14301 No. of atoms : 1 14302 No. of electrons : 10 14303 Alpha electrons : 5 14304 Beta electrons : 5 14305 Charge : 0 14306 Spin multiplicity: 1 14307 Use of symmetry is: off; symmetry adaption is: off 14308 Maximum number of iterations: 30 14309 AO basis - number of functions: 15 14310 number of shells: 6 14311 Convergence on energy requested: 1.00D-06 14312 Convergence on density requested: 1.00D-05 14313 Convergence on gradient requested: 5.00D-04 14314 14315 XC Information 14316 -------------- 14317 Slater Exchange Functional 1.000 local 14318 VWN V Correlation Functional 1.000 local 14319 14320 Grid Information 14321 ---------------- 14322 Grid used for XC integration: medium 14323 Radial quadrature: Mura-Knowles 14324 Angular quadrature: Lebedev. 14325 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 14326 --- ---------- --------- --------- --------- 14327 Ne 0.50 49 3.0 434 14328 Grid pruning is: on 14329 Number of quadrature shells: 49 14330 Spatial weights used: Erf1 14331 14332 Convergence Information 14333 ----------------------- 14334 Convergence aids based upon iterative change in 14335 total energy or number of iterations. 14336 Levelshifting, if invoked, occurs when the 14337 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 14338 DIIS, if invoked, will attempt to extrapolate 14339 using up to (NFOCK): 10 stored Fock matrices. 14340 14341 Damping( 0%) Levelshifting(0.5) DIIS 14342 --------------- ------------------- --------------- 14343 dE on: start ASAP start 14344 dE off: 2 iters 30 iters 30 iters 14345 14346 14347 Screening Tolerance Information 14348 ------------------------------- 14349 Density screening/tol_rho: 1.00D-10 14350 AO Gaussian exp screening on grid/accAOfunc: 14 14351 CD Gaussian exp screening on grid/accCDfunc: 20 14352 XC Gaussian exp screening on grid/accXCfunc: 20 14353 Schwarz screening/accCoul: 1.00D-08 14354 14355 ================================== 14356 === Current Density Functional === 14357 ================================== 14358 14359 1.00000000 Hartree-Fock Exchange 14360 1.00000000 PKZB Correlation (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) 14361 14362 Superposition of Atomic Density Guess 14363 ------------------------------------- 14364 14365 Sum of atomic energies: -128.50462544 14366 14367 Non-variational initial energy 14368 ------------------------------ 14369 14370 Total energy = -128.504625 14371 1-e energy = -182.542959 14372 2-e energy = 54.038334 14373 HOMO = -0.852610 14374 LUMO = 1.078259 14375 14376 Time after variat. SCF: 6.0 14377 Time prior to 1st pass: 6.0 14378 14379 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 14380 Record size in doubles = 12289 No. of grid_pts per rec = 3070 14381 Max. records in memory = 3 Max. recs in file = 253312716 14382 14383 14384 Memory utilization after 1st SCF pass: 14385 Heap Space remaining (MW): 13.07 13069003 14386 Stack Space remaining (MW): 13.11 13107024 14387 14388 convergence iter energy DeltaE RMS-Dens Diis-err time 14389 ---------------- ----- ----------------- --------- --------- --------- ------ 14390 d= 0,ls=0.0,diis 1 -128.8666931725 -1.29D+02 2.67D-03 3.34D-03 6.1 14391 d= 0,ls=0.0,diis 2 -128.8669118593 -2.19D-04 6.06D-04 6.13D-04 6.1 14392 d= 0,ls=0.0,diis 3 -128.8669487691 -3.69D-05 8.53D-05 5.09D-06 6.1 14393 d= 0,ls=0.0,diis 4 -128.8669491866 -4.17D-07 2.02D-06 3.48D-09 6.1 14394 14395 14396 Total DFT energy = -128.866949186578 14397 One electron energy = -182.675932879636 14398 Coulomb energy = 66.256201370936 14399 Exchange-Corr. energy = -12.447217677877 14400 Nuclear repulsion energy = 0.000000000000 14401 14402 Numeric. integr. density = 9.999999405460 14403 14404 Total iterative time = 0.1s 14405 14406 14407 14408 DFT Final Molecular Orbital Analysis 14409 ------------------------------------ 14410 14411 Vector 1 Occ=2.000000D+00 E=-3.275523D+01 14412 MO Center= -6.8D-18, -6.3D-18, -4.6D-19, r^2= 9.5D-03 14413 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14414 ----- ------------ --------------- ----- ------------ --------------- 14415 1 1.000357 1 Ne s 14416 14417 Vector 2 Occ=2.000000D+00 E=-1.977309D+00 14418 MO Center= 6.6D-17, -8.0D-17, -6.7D-17, r^2= 2.7D-01 14419 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14420 ----- ------------ --------------- ----- ------------ --------------- 14421 2 0.580703 1 Ne s 3 0.485426 1 Ne s 14422 1 -0.256899 1 Ne s 14423 14424 Vector 3 Occ=2.000000D+00 E=-8.926786D-01 14425 MO Center= -2.0D-17, 4.1D-17, 3.4D-17, r^2= 3.5D-01 14426 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14427 ----- ------------ --------------- ----- ------------ --------------- 14428 4 0.791500 1 Ne px 7 0.316528 1 Ne px 14429 14430 Vector 4 Occ=2.000000D+00 E=-8.926786D-01 14431 MO Center= 2.6D-17, 1.1D-16, 8.8D-17, r^2= 3.5D-01 14432 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14433 ----- ------------ --------------- ----- ------------ --------------- 14434 5 0.793565 1 Ne py 8 0.317354 1 Ne py 14435 14436 Vector 5 Occ=2.000000D+00 E=-8.926786D-01 14437 MO Center= -4.9D-17, 8.0D-17, 1.0D-16, r^2= 3.5D-01 14438 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14439 ----- ------------ --------------- ----- ------------ --------------- 14440 6 0.802305 1 Ne pz 9 0.320849 1 Ne pz 14441 14442 Vector 6 Occ=0.000000D+00 E= 1.058620D+00 14443 MO Center= 2.0D-16, -1.4D-17, -1.1D-16, r^2= 1.1D+00 14444 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14445 ----- ------------ --------------- ----- ------------ --------------- 14446 7 0.898369 1 Ne px 4 -0.651866 1 Ne px 14447 9 -0.582349 1 Ne pz 6 0.422558 1 Ne pz 14448 14449 Vector 7 Occ=0.000000D+00 E= 1.058620D+00 14450 MO Center= -1.6D-16, 4.3D-17, -3.0D-16, r^2= 1.1D+00 14451 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14452 ----- ------------ --------------- ----- ------------ --------------- 14453 9 0.848661 1 Ne pz 6 -0.615797 1 Ne pz 14454 7 0.592263 1 Ne px 4 -0.429752 1 Ne px 14455 8 -0.301581 1 Ne py 5 0.218830 1 Ne py 14456 14457 Vector 8 Occ=0.000000D+00 E= 1.058620D+00 14458 MO Center= -4.2D-17, -6.3D-16, -2.2D-16, r^2= 1.1D+00 14459 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14460 ----- ------------ --------------- ----- ------------ --------------- 14461 8 1.027252 1 Ne py 5 -0.745384 1 Ne py 14462 9 0.320305 1 Ne pz 6 -0.232417 1 Ne pz 14463 14464 Vector 9 Occ=0.000000D+00 E= 1.310467D+00 14465 MO Center= -2.1D-17, 5.7D-16, 8.4D-16, r^2= 9.4D-01 14466 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14467 ----- ------------ --------------- ----- ------------ --------------- 14468 3 2.678535 1 Ne s 2 -1.464809 1 Ne s 14469 10 -0.573994 1 Ne dxx 13 -0.573994 1 Ne dyy 14470 15 -0.573994 1 Ne dzz 14471 14472 Vector 10 Occ=0.000000D+00 E= 2.983631D+00 14473 MO Center= -1.4D-16, 9.4D-17, -1.5D-16, r^2= 4.1D-01 14474 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14475 ----- ------------ --------------- ----- ------------ --------------- 14476 11 1.161589 1 Ne dxy 14 0.915728 1 Ne dyz 14477 12 -0.887051 1 Ne dxz 14478 14479 Vector 11 Occ=0.000000D+00 E= 2.983631D+00 14480 MO Center= 7.2D-17, 2.5D-16, 1.3D-16, r^2= 4.1D-01 14481 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14482 ----- ------------ --------------- ----- ------------ --------------- 14483 14 1.399776 1 Ne dyz 12 0.637578 1 Ne dxz 14484 11 -0.577414 1 Ne dxy 15 0.276145 1 Ne dzz 14485 13 -0.272188 1 Ne dyy 14486 14487 Vector 12 Occ=0.000000D+00 E= 2.983631D+00 14488 MO Center= 5.0D-17, 7.1D-17, -2.7D-17, r^2= 4.1D-01 14489 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14490 ----- ------------ --------------- ----- ------------ --------------- 14491 13 0.930630 1 Ne dyy 15 -0.479322 1 Ne dzz 14492 10 -0.451307 1 Ne dxx 11 -0.447656 1 Ne dxy 14493 14 0.426343 1 Ne dyz 14494 14495 Vector 13 Occ=0.000000D+00 E= 2.983631D+00 14496 MO Center= 1.7D-17, -1.6D-17, 4.9D-17, r^2= 4.1D-01 14497 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14498 ----- ------------ --------------- ----- ------------ --------------- 14499 12 1.260436 1 Ne dxz 11 1.056777 1 Ne dxy 14500 10 -0.289159 1 Ne dxx 13 0.244303 1 Ne dyy 14501 14502 Vector 14 Occ=0.000000D+00 E= 2.983631D+00 14503 MO Center= 8.6D-18, -4.4D-18, 5.1D-17, r^2= 4.1D-01 14504 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14505 ----- ------------ --------------- ----- ------------ --------------- 14506 10 0.840516 1 Ne dxx 15 -0.827987 1 Ne dzz 14507 12 0.446208 1 Ne dxz 14508 14509 Vector 15 Occ=0.000000D+00 E= 5.317479D+00 14510 MO Center= -4.1D-18, 4.9D-18, 5.1D-18, r^2= 5.4D-01 14511 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14512 ----- ------------ --------------- ----- ------------ --------------- 14513 3 2.601042 1 Ne s 10 -1.405315 1 Ne dxx 14514 13 -1.405315 1 Ne dyy 15 -1.405315 1 Ne dzz 14515 1 -0.438591 1 Ne s 2 0.424184 1 Ne s 14516 14517 14518 Task times cpu: 0.2s wall: 0.2s 14519 14520 14521 NWChem Input Module 14522 ------------------- 14523 14524 14525 14526 NWChem DFT Module 14527 ----------------- 14528 14529 14530 14531 14532 Summary of "ao basis" -> "ao basis" (cartesian) 14533 ------------------------------------------------------------------------------ 14534 Tag Description Shells Functions and Types 14535 ---------------- ------------------------------ ------ --------------------- 14536 Ne user specified 6 15 3s2p1d 14537 14538 14539 Caching 1-el integrals 14540 14541 General Information 14542 ------------------- 14543 SCF calculation type: DFT 14544 Wavefunction type: closed shell. 14545 No. of atoms : 1 14546 No. of electrons : 10 14547 Alpha electrons : 5 14548 Beta electrons : 5 14549 Charge : 0 14550 Spin multiplicity: 1 14551 Use of symmetry is: off; symmetry adaption is: off 14552 Maximum number of iterations: 30 14553 AO basis - number of functions: 15 14554 number of shells: 6 14555 Convergence on energy requested: 1.00D-06 14556 Convergence on density requested: 1.00D-05 14557 Convergence on gradient requested: 5.00D-04 14558 14559 XC Information 14560 -------------- 14561 Slater Exchange Functional 1.000 local 14562 VWN V Correlation Functional 1.000 local 14563 14564 Grid Information 14565 ---------------- 14566 Grid used for XC integration: medium 14567 Radial quadrature: Mura-Knowles 14568 Angular quadrature: Lebedev. 14569 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 14570 --- ---------- --------- --------- --------- 14571 Ne 0.50 49 3.0 434 14572 Grid pruning is: on 14573 Number of quadrature shells: 49 14574 Spatial weights used: Erf1 14575 14576 Convergence Information 14577 ----------------------- 14578 Convergence aids based upon iterative change in 14579 total energy or number of iterations. 14580 Levelshifting, if invoked, occurs when the 14581 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 14582 DIIS, if invoked, will attempt to extrapolate 14583 using up to (NFOCK): 10 stored Fock matrices. 14584 14585 Damping( 0%) Levelshifting(0.5) DIIS 14586 --------------- ------------------- --------------- 14587 dE on: start ASAP start 14588 dE off: 2 iters 30 iters 30 iters 14589 14590 14591 Screening Tolerance Information 14592 ------------------------------- 14593 Density screening/tol_rho: 1.00D-10 14594 AO Gaussian exp screening on grid/accAOfunc: 14 14595 CD Gaussian exp screening on grid/accCDfunc: 20 14596 XC Gaussian exp screening on grid/accXCfunc: 20 14597 Schwarz screening/accCoul: 1.00D-08 14598 14599 ================================== 14600 === Current Density Functional === 14601 ================================== 14602 14603 1.00000000 Hartree-Fock Exchange 14604 1.00000000 SOGGA11 Correlation (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) 14605 14606 Superposition of Atomic Density Guess 14607 ------------------------------------- 14608 14609 Sum of atomic energies: -128.50462544 14610 14611 Non-variational initial energy 14612 ------------------------------ 14613 14614 Total energy = -128.504625 14615 1-e energy = -182.542959 14616 2-e energy = 54.038334 14617 HOMO = -0.852610 14618 LUMO = 1.078259 14619 14620 Time after variat. SCF: 6.2 14621 Time prior to 1st pass: 6.2 14622 14623 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 14624 Record size in doubles = 12289 No. of grid_pts per rec = 3070 14625 Max. records in memory = 3 Max. recs in file = 253312716 14626 14627 14628 Memory utilization after 1st SCF pass: 14629 Heap Space remaining (MW): 13.07 13069003 14630 Stack Space remaining (MW): 13.11 13107024 14631 14632 convergence iter energy DeltaE RMS-Dens Diis-err time 14633 ---------------- ----- ----------------- --------- --------- --------- ------ 14634 d= 0,ls=0.0,diis 1 -129.4626702292 -1.29D+02 7.04D-03 4.44D-02 6.2 14635 d= 0,ls=0.0,diis 2 -129.4642842559 -1.61D-03 2.01D-03 4.41D-03 6.2 14636 d= 0,ls=0.0,diis 3 -129.4646221131 -3.38D-04 3.42D-04 1.51D-04 6.3 14637 d= 0,ls=0.0,diis 4 -129.4646318358 -9.72D-06 2.99D-05 5.51D-07 6.3 14638 d= 0,ls=0.0,diis 5 -129.4646318767 -4.09D-08 8.04D-07 1.25D-09 6.3 14639 14640 14641 Total DFT energy = -129.464631876696 14642 One electron energy = -182.887282004218 14643 Coulomb energy = 66.505591395101 14644 Exchange-Corr. energy = -13.082941267579 14645 Nuclear repulsion energy = 0.000000000000 14646 14647 Numeric. integr. density = 9.999999420567 14648 14649 Total iterative time = 0.1s 14650 14651 14652 14653 DFT Final Molecular Orbital Analysis 14654 ------------------------------------ 14655 14656 Vector 1 Occ=2.000000D+00 E=-3.287771D+01 14657 MO Center= 1.6D-18, -8.0D-18, 3.4D-20, r^2= 9.4D-03 14658 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14659 ----- ------------ --------------- ----- ------------ --------------- 14660 1 1.001108 1 Ne s 14661 14662 Vector 2 Occ=2.000000D+00 E=-1.989668D+00 14663 MO Center= -1.5D-16, 1.4D-16, -6.9D-17, r^2= 2.6D-01 14664 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14665 ----- ------------ --------------- ----- ------------ --------------- 14666 2 0.594076 1 Ne s 3 0.466522 1 Ne s 14667 1 -0.256516 1 Ne s 14668 14669 Vector 3 Occ=2.000000D+00 E=-8.882452D-01 14670 MO Center= 4.2D-17, -6.2D-17, -3.0D-18, r^2= 3.5D-01 14671 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14672 ----- ------------ --------------- ----- ------------ --------------- 14673 6 0.622270 1 Ne pz 5 0.509292 1 Ne py 14674 9 0.244776 1 Ne pz 8 0.200335 1 Ne py 14675 14676 Vector 4 Occ=2.000000D+00 E=-8.882452D-01 14677 MO Center= 7.0D-17, -1.3D-16, 1.1D-16, r^2= 3.5D-01 14678 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14679 ----- ------------ --------------- ----- ------------ --------------- 14680 5 0.620520 1 Ne py 6 -0.462361 1 Ne pz 14681 4 -0.246842 1 Ne px 8 0.244088 1 Ne py 14682 9 -0.181874 1 Ne pz 14683 14684 Vector 5 Occ=2.000000D+00 E=-8.882452D-01 14685 MO Center= 9.6D-17, -6.3D-18, -2.7D-17, r^2= 3.5D-01 14686 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14687 ----- ------------ --------------- ----- ------------ --------------- 14688 4 0.765289 1 Ne px 7 0.301034 1 Ne px 14689 6 -0.242395 1 Ne pz 14690 14691 Vector 6 Occ=0.000000D+00 E= 1.048392D+00 14692 MO Center= -6.4D-18, 5.6D-17, -4.2D-16, r^2= 1.1D+00 14693 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14694 ----- ------------ --------------- ----- ------------ --------------- 14695 9 1.076559 1 Ne pz 6 -0.777178 1 Ne pz 14696 14697 Vector 7 Occ=0.000000D+00 E= 1.048392D+00 14698 MO Center= -4.0D-16, -8.4D-17, -7.4D-17, r^2= 1.1D+00 14699 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14700 ----- ------------ --------------- ----- ------------ --------------- 14701 7 1.052895 1 Ne px 4 -0.760094 1 Ne px 14702 8 0.234537 1 Ne py 5 -0.169314 1 Ne py 14703 14704 Vector 8 Occ=0.000000D+00 E= 1.048392D+00 14705 MO Center= -7.0D-17, 2.4D-16, -3.7D-17, r^2= 1.1D+00 14706 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14707 ----- ------------ --------------- ----- ------------ --------------- 14708 8 1.051696 1 Ne py 5 -0.759229 1 Ne py 14709 7 -0.232219 1 Ne px 4 0.167641 1 Ne px 14710 14711 Vector 9 Occ=0.000000D+00 E= 1.299323D+00 14712 MO Center= 4.9D-16, -2.1D-16, 5.4D-16, r^2= 9.6D-01 14713 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14714 ----- ------------ --------------- ----- ------------ --------------- 14715 3 2.716716 1 Ne s 2 -1.454015 1 Ne s 14716 10 -0.592347 1 Ne dxx 13 -0.592347 1 Ne dyy 14717 15 -0.592347 1 Ne dzz 14718 14719 Vector 10 Occ=0.000000D+00 E= 3.004180D+00 14720 MO Center= 1.8D-16, -1.4D-17, -6.5D-18, r^2= 4.1D-01 14721 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14722 ----- ------------ --------------- ----- ------------ --------------- 14723 13 0.889860 1 Ne dyy 10 -0.792214 1 Ne dxx 14724 14 -0.337068 1 Ne dyz 12 0.164805 1 Ne dxz 14725 14726 Vector 11 Occ=0.000000D+00 E= 3.004180D+00 14727 MO Center= 4.2D-17, 6.5D-17, 1.2D-16, r^2= 4.1D-01 14728 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14729 ----- ------------ --------------- ----- ------------ --------------- 14730 14 1.422271 1 Ne dyz 11 0.707673 1 Ne dxy 14731 12 -0.607253 1 Ne dxz 13 0.172366 1 Ne dyy 14732 10 -0.154116 1 Ne dxx 14733 14734 Vector 12 Occ=0.000000D+00 E= 3.004180D+00 14735 MO Center= -1.2D-16, -5.2D-17, 1.3D-16, r^2= 4.1D-01 14736 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14737 ----- ------------ --------------- ----- ------------ --------------- 14738 12 1.413390 1 Ne dxz 14 0.808295 1 Ne dyz 14739 11 -0.425930 1 Ne dxy 15 -0.236288 1 Ne dzz 14740 14741 Vector 13 Occ=0.000000D+00 E= 3.004180D+00 14742 MO Center= -5.1D-17, 2.2D-18, 9.5D-17, r^2= 4.1D-01 14743 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14744 ----- ------------ --------------- ----- ------------ --------------- 14745 15 0.954639 1 Ne dzz 10 -0.577612 1 Ne dxx 14746 13 -0.377026 1 Ne dyy 11 -0.324347 1 Ne dxy 14747 14 0.253428 1 Ne dyz 12 0.237348 1 Ne dxz 14748 14749 Vector 14 Occ=0.000000D+00 E= 3.004180D+00 14750 MO Center= 2.6D-16, 3.8D-17, 4.0D-17, r^2= 4.1D-01 14751 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14752 ----- ------------ --------------- ----- ------------ --------------- 14753 11 1.487057 1 Ne dxy 12 0.741673 1 Ne dxz 14754 14 -0.382053 1 Ne dyz 13 -0.152784 1 Ne dyy 14755 15 0.151543 1 Ne dzz 14756 14757 Vector 15 Occ=0.000000D+00 E= 5.344910D+00 14758 MO Center= -1.5D-17, 8.5D-18, 5.1D-18, r^2= 5.3D-01 14759 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14760 ----- ------------ --------------- ----- ------------ --------------- 14761 3 2.564639 1 Ne s 10 -1.397644 1 Ne dxx 14762 13 -1.397644 1 Ne dyy 15 -1.397644 1 Ne dzz 14763 2 0.442420 1 Ne s 1 -0.436895 1 Ne s 14764 14765 14766 Task times cpu: 0.1s wall: 0.2s 14767 14768 14769 NWChem Input Module 14770 ------------------- 14771 14772 14773 14774 NWChem DFT Module 14775 ----------------- 14776 14777 14778 14779 14780 Summary of "ao basis" -> "ao basis" (cartesian) 14781 ------------------------------------------------------------------------------ 14782 Tag Description Shells Functions and Types 14783 ---------------- ------------------------------ ------ --------------------- 14784 Ne user specified 6 15 3s2p1d 14785 14786 14787 Caching 1-el integrals 14788 14789 General Information 14790 ------------------- 14791 SCF calculation type: DFT 14792 Wavefunction type: closed shell. 14793 No. of atoms : 1 14794 No. of electrons : 10 14795 Alpha electrons : 5 14796 Beta electrons : 5 14797 Charge : 0 14798 Spin multiplicity: 1 14799 Use of symmetry is: off; symmetry adaption is: off 14800 Maximum number of iterations: 30 14801 AO basis - number of functions: 15 14802 number of shells: 6 14803 Convergence on energy requested: 1.00D-06 14804 Convergence on density requested: 1.00D-05 14805 Convergence on gradient requested: 5.00D-04 14806 14807 XC Information 14808 -------------- 14809 Slater Exchange Functional 1.000 local 14810 VWN V Correlation Functional 1.000 local 14811 14812 Grid Information 14813 ---------------- 14814 Grid used for XC integration: medium 14815 Radial quadrature: Mura-Knowles 14816 Angular quadrature: Lebedev. 14817 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 14818 --- ---------- --------- --------- --------- 14819 Ne 0.50 49 3.0 434 14820 Grid pruning is: on 14821 Number of quadrature shells: 49 14822 Spatial weights used: Erf1 14823 14824 Convergence Information 14825 ----------------------- 14826 Convergence aids based upon iterative change in 14827 total energy or number of iterations. 14828 Levelshifting, if invoked, occurs when the 14829 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 14830 DIIS, if invoked, will attempt to extrapolate 14831 using up to (NFOCK): 10 stored Fock matrices. 14832 14833 Damping( 0%) Levelshifting(0.5) DIIS 14834 --------------- ------------------- --------------- 14835 dE on: start ASAP start 14836 dE off: 2 iters 30 iters 30 iters 14837 14838 14839 Screening Tolerance Information 14840 ------------------------------- 14841 Density screening/tol_rho: 1.00D-10 14842 AO Gaussian exp screening on grid/accAOfunc: 14 14843 CD Gaussian exp screening on grid/accCDfunc: 20 14844 XC Gaussian exp screening on grid/accXCfunc: 20 14845 Schwarz screening/accCoul: 1.00D-08 14846 14847 ================================== 14848 === Current Density Functional === 14849 ================================== 14850 14851 1.00000000 Hartree-Fock Exchange 14852 1.00000000 SOGGA11-X Correlation (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) 14853 14854 Superposition of Atomic Density Guess 14855 ------------------------------------- 14856 14857 Sum of atomic energies: -128.50462544 14858 14859 Non-variational initial energy 14860 ------------------------------ 14861 14862 Total energy = -128.504625 14863 1-e energy = -182.542959 14864 2-e energy = 54.038334 14865 HOMO = -0.852610 14866 LUMO = 1.078259 14867 14868 Time after variat. SCF: 6.3 14869 Time prior to 1st pass: 6.3 14870 14871 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 14872 Record size in doubles = 12289 No. of grid_pts per rec = 3070 14873 Max. records in memory = 3 Max. recs in file = 253312716 14874 14875 14876 Memory utilization after 1st SCF pass: 14877 Heap Space remaining (MW): 13.07 13069003 14878 Stack Space remaining (MW): 13.11 13107024 14879 14880 convergence iter energy DeltaE RMS-Dens Diis-err time 14881 ---------------- ----- ----------------- --------- --------- --------- ------ 14882 d= 0,ls=0.0,diis 1 -129.3452061351 -1.29D+02 3.74D-03 4.67D-02 6.4 14883 d= 0,ls=0.0,diis 2 -129.3459271055 -7.21D-04 1.08D-03 1.13D-03 6.4 14884 d= 0,ls=0.0,diis 3 -129.3459941386 -6.70D-05 2.65D-04 1.18D-04 6.4 14885 d= 0,ls=0.0,diis 4 -129.3460017969 -7.66D-06 1.52D-05 6.68D-08 6.4 14886 d= 0,ls=0.0,diis 5 -129.3460018031 -6.24D-09 6.80D-07 8.67D-10 6.4 14887 14888 14889 Total DFT energy = -129.346001803114 14890 One electron energy = -182.742561764539 14891 Coulomb energy = 66.338223047232 14892 Exchange-Corr. energy = -12.941663085807 14893 Nuclear repulsion energy = 0.000000000000 14894 14895 Numeric. integr. density = 9.999999408911 14896 14897 Total iterative time = 0.1s 14898 14899 14900 14901 DFT Final Molecular Orbital Analysis 14902 ------------------------------------ 14903 14904 Vector 1 Occ=2.000000D+00 E=-3.284785D+01 14905 MO Center= -3.6D-18, -7.0D-18, -1.1D-19, r^2= 9.4D-03 14906 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14907 ----- ------------ --------------- ----- ------------ --------------- 14908 1 1.001465 1 Ne s 14909 14910 Vector 2 Occ=2.000000D+00 E=-1.990793D+00 14911 MO Center= 5.0D-18, -2.9D-17, -2.9D-17, r^2= 2.7D-01 14912 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14913 ----- ------------ --------------- ----- ------------ --------------- 14914 2 0.585743 1 Ne s 3 0.478962 1 Ne s 14915 1 -0.255880 1 Ne s 14916 14917 Vector 3 Occ=2.000000D+00 E=-8.843022D-01 14918 MO Center= 3.1D-17, -5.8D-17, 5.9D-18, r^2= 3.5D-01 14919 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14920 ----- ------------ --------------- ----- ------------ --------------- 14921 6 0.713738 1 Ne pz 4 -0.376132 1 Ne px 14922 9 0.284368 1 Ne pz 14923 14924 Vector 4 Occ=2.000000D+00 E=-8.843022D-01 14925 MO Center= 7.2D-17, 1.7D-17, 5.0D-17, r^2= 3.5D-01 14926 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14927 ----- ------------ --------------- ----- ------------ --------------- 14928 5 0.753813 1 Ne py 8 0.300334 1 Ne py 14929 4 0.286497 1 Ne px 14930 14931 Vector 5 Occ=2.000000D+00 E=-8.843022D-01 14932 MO Center= -2.5D-17, 1.2D-16, -6.0D-17, r^2= 3.5D-01 14933 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14934 ----- ------------ --------------- ----- ------------ --------------- 14935 4 0.657612 1 Ne px 6 0.375356 1 Ne pz 14936 5 -0.287513 1 Ne py 7 0.262006 1 Ne px 14937 14938 Vector 6 Occ=0.000000D+00 E= 1.097487D+00 14939 MO Center= -7.5D-17, -1.4D-16, -1.9D-17, r^2= 1.1D+00 14940 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14941 ----- ------------ --------------- ----- ------------ --------------- 14942 8 0.888293 1 Ne py 5 -0.643808 1 Ne py 14943 7 0.572282 1 Ne px 4 -0.414773 1 Ne px 14944 9 0.214442 1 Ne pz 6 -0.155421 1 Ne pz 14945 14946 Vector 7 Occ=0.000000D+00 E= 1.097487D+00 14947 MO Center= -3.5D-17, 5.9D-17, -2.5D-16, r^2= 1.1D+00 14948 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14949 ----- ------------ --------------- ----- ------------ --------------- 14950 9 1.046330 1 Ne pz 6 -0.758349 1 Ne pz 14951 8 -0.260031 1 Ne py 5 0.188463 1 Ne py 14952 14953 Vector 8 Occ=0.000000D+00 E= 1.097487D+00 14954 MO Center= -7.3D-18, 2.1D-18, 2.2D-17, r^2= 1.1D+00 14955 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14956 ----- ------------ --------------- ----- ------------ --------------- 14957 7 0.913738 1 Ne px 4 -0.662250 1 Ne px 14958 8 -0.553060 1 Ne py 5 0.400842 1 Ne py 14959 14960 Vector 9 Occ=0.000000D+00 E= 1.331102D+00 14961 MO Center= 4.5D-17, 1.3D-16, 2.9D-16, r^2= 9.4D-01 14962 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14963 ----- ------------ --------------- ----- ------------ --------------- 14964 3 2.653236 1 Ne s 2 -1.467216 1 Ne s 14965 10 -0.559490 1 Ne dxx 13 -0.559490 1 Ne dyy 14966 15 -0.559490 1 Ne dzz 14967 14968 Vector 10 Occ=0.000000D+00 E= 2.973185D+00 14969 MO Center= 4.9D-17, 1.2D-17, 4.0D-18, r^2= 4.1D-01 14970 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14971 ----- ------------ --------------- ----- ------------ --------------- 14972 11 1.111872 1 Ne dxy 13 -0.561336 1 Ne dyy 14973 10 0.557561 1 Ne dxx 14 0.516226 1 Ne dyz 14974 12 -0.495256 1 Ne dxz 14975 14976 Vector 11 Occ=0.000000D+00 E= 2.973185D+00 14977 MO Center= 1.4D-16, -4.8D-18, 9.2D-17, r^2= 4.1D-01 14978 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14979 ----- ------------ --------------- ----- ------------ --------------- 14980 12 1.086421 1 Ne dxz 14 -0.718743 1 Ne dyz 14981 13 -0.555325 1 Ne dyy 10 0.547966 1 Ne dxx 14982 11 -0.292716 1 Ne dxy 14983 14984 Vector 12 Occ=0.000000D+00 E= 2.973185D+00 14985 MO Center= -7.3D-17, -7.5D-17, 5.0D-17, r^2= 4.1D-01 14986 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14987 ----- ------------ --------------- ----- ------------ --------------- 14988 14 1.478759 1 Ne dyz 12 0.813219 1 Ne dxz 14989 11 -0.385099 1 Ne dxy 14990 14991 Vector 13 Occ=0.000000D+00 E= 2.973185D+00 14992 MO Center= -2.9D-17, -4.3D-18, 3.9D-17, r^2= 4.1D-01 14993 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14994 ----- ------------ --------------- ----- ------------ --------------- 14995 15 0.988472 1 Ne dzz 13 -0.542987 1 Ne dyy 14996 10 -0.445484 1 Ne dxx 11 -0.188701 1 Ne dxy 14997 12 -0.151167 1 Ne dxz 14998 14999 Vector 14 Occ=0.000000D+00 E= 2.973185D+00 15000 MO Center= 1.2D-16, -7.4D-18, 3.4D-17, r^2= 4.1D-01 15001 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15002 ----- ------------ --------------- ----- ------------ --------------- 15003 11 1.222354 1 Ne dxy 12 0.943523 1 Ne dxz 15004 10 -0.435334 1 Ne dxx 13 0.284156 1 Ne dyy 15005 14 -0.171423 1 Ne dyz 15 0.151178 1 Ne dzz 15006 15007 Vector 15 Occ=0.000000D+00 E= 5.327697D+00 15008 MO Center= -1.1D-17, -2.7D-18, -4.0D-18, r^2= 5.5D-01 15009 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15010 ----- ------------ --------------- ----- ------------ --------------- 15011 3 2.628011 1 Ne s 10 -1.411134 1 Ne dxx 15012 13 -1.411134 1 Ne dyy 15 -1.411134 1 Ne dzz 15013 1 -0.436686 1 Ne s 2 0.408662 1 Ne s 15014 15015 15016 Task times cpu: 0.1s wall: 0.2s 15017 15018 15019 NWChem Input Module 15020 ------------------- 15021 15022 15023 15024 NWChem DFT Module 15025 ----------------- 15026 15027 15028 15029 15030 Summary of "ao basis" -> "ao basis" (cartesian) 15031 ------------------------------------------------------------------------------ 15032 Tag Description Shells Functions and Types 15033 ---------------- ------------------------------ ------ --------------------- 15034 Ne user specified 6 15 3s2p1d 15035 15036 15037 Caching 1-el integrals 15038 15039 General Information 15040 ------------------- 15041 SCF calculation type: DFT 15042 Wavefunction type: closed shell. 15043 No. of atoms : 1 15044 No. of electrons : 10 15045 Alpha electrons : 5 15046 Beta electrons : 5 15047 Charge : 0 15048 Spin multiplicity: 1 15049 Use of symmetry is: off; symmetry adaption is: off 15050 Maximum number of iterations: 30 15051 AO basis - number of functions: 15 15052 number of shells: 6 15053 Convergence on energy requested: 1.00D-06 15054 Convergence on density requested: 1.00D-05 15055 Convergence on gradient requested: 5.00D-04 15056 15057 XC Information 15058 -------------- 15059 Slater Exchange Functional 1.000 local 15060 VWN V Correlation Functional 1.000 local 15061 15062 Grid Information 15063 ---------------- 15064 Grid used for XC integration: medium 15065 Radial quadrature: Mura-Knowles 15066 Angular quadrature: Lebedev. 15067 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 15068 --- ---------- --------- --------- --------- 15069 Ne 0.50 49 3.0 434 15070 Grid pruning is: on 15071 Number of quadrature shells: 49 15072 Spatial weights used: Erf1 15073 15074 Convergence Information 15075 ----------------------- 15076 Convergence aids based upon iterative change in 15077 total energy or number of iterations. 15078 Levelshifting, if invoked, occurs when the 15079 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 15080 DIIS, if invoked, will attempt to extrapolate 15081 using up to (NFOCK): 10 stored Fock matrices. 15082 15083 Damping( 0%) Levelshifting(0.5) DIIS 15084 --------------- ------------------- --------------- 15085 dE on: start ASAP start 15086 dE off: 2 iters 30 iters 30 iters 15087 15088 15089 Screening Tolerance Information 15090 ------------------------------- 15091 Density screening/tol_rho: 1.00D-10 15092 AO Gaussian exp screening on grid/accAOfunc: 14 15093 CD Gaussian exp screening on grid/accCDfunc: 20 15094 XC Gaussian exp screening on grid/accXCfunc: 20 15095 Schwarz screening/accCoul: 1.00D-08 15096 15097 ================================== 15098 === Current Density Functional === 15099 ================================== 15100 15101 1.00000000 Hartree-Fock Exchange 15102 1.00000000 TPSS Correlation (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) 15103 15104 Superposition of Atomic Density Guess 15105 ------------------------------------- 15106 15107 Sum of atomic energies: -128.50462544 15108 15109 Non-variational initial energy 15110 ------------------------------ 15111 15112 Total energy = -128.504625 15113 1-e energy = -182.542959 15114 2-e energy = 54.038334 15115 HOMO = -0.852610 15116 LUMO = 1.078259 15117 15118 Time after variat. SCF: 6.5 15119 Time prior to 1st pass: 6.5 15120 15121 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 15122 Record size in doubles = 12289 No. of grid_pts per rec = 3070 15123 Max. records in memory = 3 Max. recs in file = 253312716 15124 15125 15126 Memory utilization after 1st SCF pass: 15127 Heap Space remaining (MW): 13.07 13069003 15128 Stack Space remaining (MW): 13.11 13107024 15129 15130 convergence iter energy DeltaE RMS-Dens Diis-err time 15131 ---------------- ----- ----------------- --------- --------- --------- ------ 15132 d= 0,ls=0.0,diis 1 -128.8577281636 -1.29D+02 2.66D-03 3.28D-03 6.5 15133 d= 0,ls=0.0,diis 2 -128.8579467445 -2.19D-04 6.06D-04 6.20D-04 6.5 15134 d= 0,ls=0.0,diis 3 -128.8579840469 -3.73D-05 8.33D-05 4.78D-06 6.6 15135 d= 0,ls=0.0,diis 4 -128.8579844402 -3.93D-07 2.17D-06 3.54D-09 6.6 15136 15137 15138 Total DFT energy = -128.857984440212 15139 One electron energy = -182.676284388626 15140 Coulomb energy = 66.256531895393 15141 Exchange-Corr. energy = -12.438231946979 15142 Nuclear repulsion energy = 0.000000000000 15143 15144 Numeric. integr. density = 9.999999405552 15145 15146 Total iterative time = 0.1s 15147 15148 15149 15150 DFT Final Molecular Orbital Analysis 15151 ------------------------------------ 15152 15153 Vector 1 Occ=2.000000D+00 E=-3.275037D+01 15154 MO Center= 1.3D-17, 7.3D-18, -1.8D-18, r^2= 9.5D-03 15155 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15156 ----- ------------ --------------- ----- ------------ --------------- 15157 1 1.000340 1 Ne s 15158 15159 Vector 2 Occ=2.000000D+00 E=-1.975736D+00 15160 MO Center= -3.2D-17, -7.2D-17, -3.5D-17, r^2= 2.7D-01 15161 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15162 ----- ------------ --------------- ----- ------------ --------------- 15163 2 0.580637 1 Ne s 3 0.485569 1 Ne s 15164 1 -0.256922 1 Ne s 15165 15166 Vector 3 Occ=2.000000D+00 E=-8.921532D-01 15167 MO Center= -8.8D-18, 5.0D-17, -2.3D-17, r^2= 3.5D-01 15168 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15169 ----- ------------ --------------- ----- ------------ --------------- 15170 5 0.626494 1 Ne py 4 0.408753 1 Ne px 15171 6 -0.308818 1 Ne pz 8 0.250515 1 Ne py 15172 7 0.163447 1 Ne px 15173 15174 Vector 4 Occ=2.000000D+00 E=-8.921532D-01 15175 MO Center= -1.3D-17, 2.5D-17, 5.5D-17, r^2= 3.5D-01 15176 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15177 ----- ------------ --------------- ----- ------------ --------------- 15178 6 0.742475 1 Ne pz 5 0.310583 1 Ne py 15179 9 0.296892 1 Ne pz 15180 15181 Vector 5 Occ=2.000000D+00 E=-8.921532D-01 15182 MO Center= 2.9D-17, 4.9D-17, -1.1D-19, r^2= 3.5D-01 15183 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15184 ----- ------------ --------------- ----- ------------ --------------- 15185 4 0.693291 1 Ne px 5 -0.407413 1 Ne py 15186 7 0.277225 1 Ne px 8 -0.162911 1 Ne py 15187 15188 Vector 6 Occ=0.000000D+00 E= 1.058097D+00 15189 MO Center= -6.4D-17, -2.5D-16, 5.2D-17, r^2= 1.1D+00 15190 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15191 ----- ------------ --------------- ----- ------------ --------------- 15192 8 1.037539 1 Ne py 5 -0.752824 1 Ne py 15193 7 0.290198 1 Ne px 4 -0.210564 1 Ne px 15194 15195 Vector 7 Occ=0.000000D+00 E= 1.058097D+00 15196 MO Center= -3.9D-17, 7.1D-17, 3.9D-17, r^2= 1.1D+00 15197 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15198 ----- ------------ --------------- ----- ------------ --------------- 15199 7 0.987015 1 Ne px 4 -0.716165 1 Ne px 15200 9 -0.324479 1 Ne pz 8 -0.287201 1 Ne py 15201 6 0.235437 1 Ne pz 5 0.208389 1 Ne py 15202 15203 Vector 8 Occ=0.000000D+00 E= 1.058097D+00 15204 MO Center= 1.7D-17, 9.2D-18, -7.1D-17, r^2= 1.1D+00 15205 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15206 ----- ------------ --------------- ----- ------------ --------------- 15207 9 1.027334 1 Ne pz 6 -0.745420 1 Ne pz 15208 7 0.321801 1 Ne px 4 -0.233494 1 Ne px 15209 15210 Vector 9 Occ=0.000000D+00 E= 1.309878D+00 15211 MO Center= 1.4D-16, 2.0D-16, 6.1D-17, r^2= 9.4D-01 15212 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15213 ----- ------------ --------------- ----- ------------ --------------- 15214 3 2.678318 1 Ne s 2 -1.464868 1 Ne s 15215 10 -0.573890 1 Ne dxx 13 -0.573890 1 Ne dyy 15216 15 -0.573890 1 Ne dzz 15217 15218 Vector 10 Occ=0.000000D+00 E= 2.981778D+00 15219 MO Center= -2.6D-17, 2.6D-16, -1.7D-16, r^2= 4.1D-01 15220 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15221 ----- ------------ --------------- ----- ------------ --------------- 15222 14 1.262169 1 Ne dyz 11 0.612282 1 Ne dxy 15223 13 -0.522828 1 Ne dyy 10 0.472252 1 Ne dxx 15224 12 -0.184879 1 Ne dxz 15225 15226 Vector 11 Occ=0.000000D+00 E= 2.981778D+00 15227 MO Center= -5.6D-17, -4.1D-17, -4.4D-17, r^2= 4.1D-01 15228 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15229 ----- ------------ --------------- ----- ------------ --------------- 15230 14 0.926897 1 Ne dyz 10 -0.768649 1 Ne dxx 15231 13 0.527692 1 Ne dyy 12 0.458898 1 Ne dxz 15232 11 0.274944 1 Ne dxy 15 0.240957 1 Ne dzz 15233 15234 Vector 12 Occ=0.000000D+00 E= 2.981778D+00 15235 MO Center= -3.7D-17, -6.2D-17, 9.4D-17, r^2= 4.1D-01 15236 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15237 ----- ------------ --------------- ----- ------------ --------------- 15238 12 1.169556 1 Ne dxz 11 -0.988175 1 Ne dxy 15239 14 0.437031 1 Ne dyz 15 -0.346317 1 Ne dzz 15240 10 0.335059 1 Ne dxx 15241 15242 Vector 13 Occ=0.000000D+00 E= 2.981778D+00 15243 MO Center= 5.2D-17, -2.5D-18, -2.6D-17, r^2= 4.1D-01 15244 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15245 ----- ------------ --------------- ----- ------------ --------------- 15246 11 1.193209 1 Ne dxy 12 1.096779 1 Ne dxz 15247 14 -0.563487 1 Ne dyz 15248 15249 Vector 14 Occ=0.000000D+00 E= 2.981778D+00 15250 MO Center= -7.3D-19, 4.4D-18, 2.4D-18, r^2= 4.1D-01 15251 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15252 ----- ------------ --------------- ----- ------------ --------------- 15253 15 0.902020 1 Ne dzz 13 -0.666694 1 Ne dyy 15254 12 0.429471 1 Ne dxz 11 -0.386368 1 Ne dxy 15255 10 -0.235326 1 Ne dxx 14 -0.198185 1 Ne dyz 15256 15257 Vector 15 Occ=0.000000D+00 E= 5.314752D+00 15258 MO Center= 1.3D-17, -1.3D-17, -4.7D-18, r^2= 5.4D-01 15259 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15260 ----- ------------ --------------- ----- ------------ --------------- 15261 3 2.601239 1 Ne s 10 -1.405358 1 Ne dxx 15262 13 -1.405358 1 Ne dyy 15 -1.405358 1 Ne dzz 15263 1 -0.438616 1 Ne s 2 0.424071 1 Ne s 15264 15265 15266 Task times cpu: 0.2s wall: 0.2s 15267 15268 15269 NWChem Input Module 15270 ------------------- 15271 15272 15273 15274 NWChem DFT Module 15275 ----------------- 15276 15277 15278 15279 15280 Summary of "ao basis" -> "ao basis" (cartesian) 15281 ------------------------------------------------------------------------------ 15282 Tag Description Shells Functions and Types 15283 ---------------- ------------------------------ ------ --------------------- 15284 Ne user specified 6 15 3s2p1d 15285 15286 15287 Caching 1-el integrals 15288 15289 General Information 15290 ------------------- 15291 SCF calculation type: DFT 15292 Wavefunction type: closed shell. 15293 No. of atoms : 1 15294 No. of electrons : 10 15295 Alpha electrons : 5 15296 Beta electrons : 5 15297 Charge : 0 15298 Spin multiplicity: 1 15299 Use of symmetry is: off; symmetry adaption is: off 15300 Maximum number of iterations: 30 15301 AO basis - number of functions: 15 15302 number of shells: 6 15303 Convergence on energy requested: 1.00D-06 15304 Convergence on density requested: 1.00D-05 15305 Convergence on gradient requested: 5.00D-04 15306 15307 XC Information 15308 -------------- 15309 Slater Exchange Functional 1.000 local 15310 VWN V Correlation Functional 1.000 local 15311 15312 Grid Information 15313 ---------------- 15314 Grid used for XC integration: medium 15315 Radial quadrature: Mura-Knowles 15316 Angular quadrature: Lebedev. 15317 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 15318 --- ---------- --------- --------- --------- 15319 Ne 0.50 49 3.0 434 15320 Grid pruning is: on 15321 Number of quadrature shells: 49 15322 Spatial weights used: Erf1 15323 15324 Convergence Information 15325 ----------------------- 15326 Convergence aids based upon iterative change in 15327 total energy or number of iterations. 15328 Levelshifting, if invoked, occurs when the 15329 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 15330 DIIS, if invoked, will attempt to extrapolate 15331 using up to (NFOCK): 10 stored Fock matrices. 15332 15333 Damping( 0%) Levelshifting(0.5) DIIS 15334 --------------- ------------------- --------------- 15335 dE on: start ASAP start 15336 dE off: 2 iters 30 iters 30 iters 15337 15338 15339 Screening Tolerance Information 15340 ------------------------------- 15341 Density screening/tol_rho: 1.00D-10 15342 AO Gaussian exp screening on grid/accAOfunc: 14 15343 CD Gaussian exp screening on grid/accCDfunc: 20 15344 XC Gaussian exp screening on grid/accXCfunc: 20 15345 Schwarz screening/accCoul: 1.00D-08 15346 15347 ================================== 15348 === Current Density Functional === 15349 ================================== 15350 15351 1.00000000 Hartree-Fock Exchange 15352 1.00000000 M05 Correlation (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) 15353 15354 Superposition of Atomic Density Guess 15355 ------------------------------------- 15356 15357 Sum of atomic energies: -128.50462544 15358 15359 Non-variational initial energy 15360 ------------------------------ 15361 15362 Total energy = -128.504625 15363 1-e energy = -182.542959 15364 2-e energy = 54.038334 15365 HOMO = -0.852610 15366 LUMO = 1.078259 15367 15368 Time after variat. SCF: 6.6 15369 Time prior to 1st pass: 6.6 15370 15371 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 15372 Record size in doubles = 12289 No. of grid_pts per rec = 3070 15373 Max. records in memory = 3 Max. recs in file = 253312716 15374 15375 15376 Memory utilization after 1st SCF pass: 15377 Heap Space remaining (MW): 13.07 13069003 15378 Stack Space remaining (MW): 13.11 13107024 15379 15380 convergence iter energy DeltaE RMS-Dens Diis-err time 15381 ---------------- ----- ----------------- --------- --------- --------- ------ 15382 d= 0,ls=0.0,diis 1 -128.8777931399 -1.29D+02 2.53D-03 5.23D-03 6.7 15383 d= 0,ls=0.0,diis 2 -128.8780327303 -2.40D-04 7.32D-04 7.70D-04 6.7 15384 d= 0,ls=0.0,diis 3 -128.8780872039 -5.45D-05 7.70D-05 5.72D-06 6.7 15385 d= 0,ls=0.0,diis 4 -128.8780875661 -3.62D-07 7.16D-06 2.99D-08 6.7 15386 15387 15388 Total DFT energy = -128.878087566109 15389 One electron energy = -182.696070701080 15390 Coulomb energy = 66.280585677235 15391 Exchange-Corr. energy = -12.462602542264 15392 Nuclear repulsion energy = 0.000000000000 15393 15394 Numeric. integr. density = 9.999999405031 15395 15396 Total iterative time = 0.1s 15397 15398 15399 15400 DFT Final Molecular Orbital Analysis 15401 ------------------------------------ 15402 15403 Vector 1 Occ=2.000000D+00 E=-3.276626D+01 15404 MO Center= 2.2D-18, 7.5D-18, -1.5D-18, r^2= 9.5D-03 15405 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15406 ----- ------------ --------------- ----- ------------ --------------- 15407 1 1.000508 1 Ne s 15408 15409 Vector 2 Occ=2.000000D+00 E=-1.984778D+00 15410 MO Center= 1.1D-16, -1.3D-16, 9.1D-18, r^2= 2.7D-01 15411 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15412 ----- ------------ --------------- ----- ------------ --------------- 15413 2 0.583202 1 Ne s 3 0.487501 1 Ne s 15414 1 -0.257559 1 Ne s 15415 15416 Vector 3 Occ=2.000000D+00 E=-8.920571D-01 15417 MO Center= -4.1D-17, 1.0D-17, 8.3D-17, r^2= 3.5D-01 15418 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15419 ----- ------------ --------------- ----- ------------ --------------- 15420 6 0.691963 1 Ne pz 5 0.316803 1 Ne py 15421 9 0.276853 1 Ne pz 4 -0.274949 1 Ne px 15422 15423 Vector 4 Occ=2.000000D+00 E=-8.920571D-01 15424 MO Center= -5.9D-17, 8.2D-17, -8.8D-17, r^2= 3.5D-01 15425 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15426 ----- ------------ --------------- ----- ------------ --------------- 15427 5 0.639082 1 Ne py 6 -0.406023 1 Ne pz 15428 4 -0.285471 1 Ne px 8 0.255695 1 Ne py 15429 9 -0.162449 1 Ne pz 15430 15431 Vector 5 Occ=2.000000D+00 E=-8.920571D-01 15432 MO Center= -1.2D-16, 2.6D-17, 4.3D-17, r^2= 3.5D-01 15433 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15434 ----- ------------ --------------- ----- ------------ --------------- 15435 4 0.705466 1 Ne px 5 0.382079 1 Ne py 15436 7 0.282255 1 Ne px 8 0.152869 1 Ne py 15437 15438 Vector 6 Occ=0.000000D+00 E= 1.059118D+00 15439 MO Center= 3.4D-16, -4.6D-17, -8.0D-17, r^2= 1.1D+00 15440 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15441 ----- ------------ --------------- ----- ------------ --------------- 15442 7 1.013108 1 Ne px 4 -0.735228 1 Ne px 15443 9 -0.356100 1 Ne pz 6 0.258427 1 Ne pz 15444 15445 Vector 7 Occ=0.000000D+00 E= 1.059118D+00 15446 MO Center= -6.2D-18, 3.5D-17, 7.4D-17, r^2= 1.1D+00 15447 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15448 ----- ------------ --------------- ----- ------------ --------------- 15449 9 0.887717 1 Ne pz 6 -0.644230 1 Ne pz 15450 8 0.495915 1 Ne py 5 -0.359893 1 Ne py 15451 7 0.357637 1 Ne px 4 -0.259543 1 Ne px 15452 15453 Vector 8 Occ=0.000000D+00 E= 1.059118D+00 15454 MO Center= 5.8D-17, 1.2D-16, -3.8D-17, r^2= 1.1D+00 15455 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15456 ----- ------------ --------------- ----- ------------ --------------- 15457 8 0.952503 1 Ne py 5 -0.691246 1 Ne py 15458 9 -0.497020 1 Ne pz 6 0.360695 1 Ne pz 15459 15460 Vector 9 Occ=0.000000D+00 E= 1.299964D+00 15461 MO Center= -4.4D-16, -6.4D-17, 1.1D-16, r^2= 9.5D-01 15462 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15463 ----- ------------ --------------- ----- ------------ --------------- 15464 3 2.684493 1 Ne s 2 -1.463265 1 Ne s 15465 10 -0.576903 1 Ne dxx 13 -0.576903 1 Ne dyy 15466 15 -0.576903 1 Ne dzz 15467 15468 Vector 10 Occ=0.000000D+00 E= 3.005601D+00 15469 MO Center= 8.8D-17, -8.5D-18, 1.3D-16, r^2= 4.1D-01 15470 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15471 ----- ------------ --------------- ----- ------------ --------------- 15472 14 1.398892 1 Ne dyz 11 0.853826 1 Ne dxy 15473 12 -0.524903 1 Ne dxz 15474 15475 Vector 11 Occ=0.000000D+00 E= 3.005601D+00 15476 MO Center= -1.2D-16, -3.5D-17, 7.1D-17, r^2= 4.1D-01 15477 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15478 ----- ------------ --------------- ----- ------------ --------------- 15479 12 1.020650 1 Ne dxz 11 -0.907772 1 Ne dxy 15480 14 0.888642 1 Ne dyz 10 -0.338315 1 Ne dxx 15481 13 0.186258 1 Ne dyy 15 0.152057 1 Ne dzz 15482 15483 Vector 12 Occ=0.000000D+00 E= 3.005601D+00 15484 MO Center= -5.4D-17, 7.9D-18, -5.1D-17, r^2= 4.1D-01 15485 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15486 ----- ------------ --------------- ----- ------------ --------------- 15487 10 0.835473 1 Ne dxx 13 -0.762657 1 Ne dyy 15488 12 0.590095 1 Ne dxz 14 0.285603 1 Ne dyz 15489 15490 Vector 13 Occ=0.000000D+00 E= 3.005601D+00 15491 MO Center= 9.7D-17, 2.9D-17, -1.5D-17, r^2= 4.1D-01 15492 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15493 ----- ------------ --------------- ----- ------------ --------------- 15494 11 1.201059 1 Ne dxy 12 1.154733 1 Ne dxz 15495 14 -0.303732 1 Ne dyz 13 0.189773 1 Ne dyy 15496 10 -0.171948 1 Ne dxx 15497 15498 Vector 14 Occ=0.000000D+00 E= 3.005601D+00 15499 MO Center= -4.4D-17, -3.0D-17, -1.5D-17, r^2= 4.1D-01 15500 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15501 ----- ------------ --------------- ----- ------------ --------------- 15502 15 0.979154 1 Ne dzz 13 -0.588255 1 Ne dyy 15503 10 -0.390899 1 Ne dxx 14 -0.282124 1 Ne dyz 15504 15505 Vector 15 Occ=0.000000D+00 E= 5.347209D+00 15506 MO Center= 1.8D-17, -2.8D-18, 6.0D-18, r^2= 5.4D-01 15507 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15508 ----- ------------ --------------- ----- ------------ --------------- 15509 3 2.594501 1 Ne s 10 -1.404141 1 Ne dxx 15510 13 -1.404141 1 Ne dyy 15 -1.404141 1 Ne dzz 15511 1 -0.437838 1 Ne s 2 0.426084 1 Ne s 15512 15513 15514 Task times cpu: 0.1s wall: 0.1s 15515 15516 15517 NWChem Input Module 15518 ------------------- 15519 15520 15521 15522 NWChem DFT Module 15523 ----------------- 15524 15525 15526 15527 15528 Summary of "ao basis" -> "ao basis" (cartesian) 15529 ------------------------------------------------------------------------------ 15530 Tag Description Shells Functions and Types 15531 ---------------- ------------------------------ ------ --------------------- 15532 Ne user specified 6 15 3s2p1d 15533 15534 15535 Caching 1-el integrals 15536 15537 General Information 15538 ------------------- 15539 SCF calculation type: DFT 15540 Wavefunction type: closed shell. 15541 No. of atoms : 1 15542 No. of electrons : 10 15543 Alpha electrons : 5 15544 Beta electrons : 5 15545 Charge : 0 15546 Spin multiplicity: 1 15547 Use of symmetry is: off; symmetry adaption is: off 15548 Maximum number of iterations: 30 15549 AO basis - number of functions: 15 15550 number of shells: 6 15551 Convergence on energy requested: 1.00D-06 15552 Convergence on density requested: 1.00D-05 15553 Convergence on gradient requested: 5.00D-04 15554 15555 XC Information 15556 -------------- 15557 Slater Exchange Functional 1.000 local 15558 VWN V Correlation Functional 1.000 local 15559 15560 Grid Information 15561 ---------------- 15562 Grid used for XC integration: medium 15563 Radial quadrature: Mura-Knowles 15564 Angular quadrature: Lebedev. 15565 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 15566 --- ---------- --------- --------- --------- 15567 Ne 0.50 49 3.0 434 15568 Grid pruning is: on 15569 Number of quadrature shells: 49 15570 Spatial weights used: Erf1 15571 15572 Convergence Information 15573 ----------------------- 15574 Convergence aids based upon iterative change in 15575 total energy or number of iterations. 15576 Levelshifting, if invoked, occurs when the 15577 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 15578 DIIS, if invoked, will attempt to extrapolate 15579 using up to (NFOCK): 10 stored Fock matrices. 15580 15581 Damping( 0%) Levelshifting(0.5) DIIS 15582 --------------- ------------------- --------------- 15583 dE on: start ASAP start 15584 dE off: 2 iters 30 iters 30 iters 15585 15586 15587 Screening Tolerance Information 15588 ------------------------------- 15589 Density screening/tol_rho: 1.00D-10 15590 AO Gaussian exp screening on grid/accAOfunc: 14 15591 CD Gaussian exp screening on grid/accCDfunc: 20 15592 XC Gaussian exp screening on grid/accXCfunc: 20 15593 Schwarz screening/accCoul: 1.00D-08 15594 15595 ================================== 15596 === Current Density Functional === 15597 ================================== 15598 15599 1.00000000 Hartree-Fock Exchange 15600 1.00000000 M05-2X Correlation (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) 15601 15602 Superposition of Atomic Density Guess 15603 ------------------------------------- 15604 15605 Sum of atomic energies: -128.50462544 15606 15607 Non-variational initial energy 15608 ------------------------------ 15609 15610 Total energy = -128.504625 15611 1-e energy = -182.542959 15612 2-e energy = 54.038334 15613 HOMO = -0.852610 15614 LUMO = 1.078259 15615 15616 Time after variat. SCF: 6.8 15617 Time prior to 1st pass: 6.8 15618 15619 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 15620 Record size in doubles = 12289 No. of grid_pts per rec = 3070 15621 Max. records in memory = 3 Max. recs in file = 253312716 15622 15623 15624 Memory utilization after 1st SCF pass: 15625 Heap Space remaining (MW): 13.07 13069003 15626 Stack Space remaining (MW): 13.11 13107024 15627 15628 convergence iter energy DeltaE RMS-Dens Diis-err time 15629 ---------------- ----- ----------------- --------- --------- --------- ------ 15630 d= 0,ls=0.0,diis 1 -128.9394846125 -1.29D+02 2.24D-03 3.61D-03 6.8 15631 d= 0,ls=0.0,diis 2 -128.9397310033 -2.46D-04 6.91D-04 8.72D-04 6.8 15632 d= 0,ls=0.0,diis 3 -128.9397829327 -5.19D-05 9.55D-05 6.11D-06 6.8 15633 d= 0,ls=0.0,diis 4 -128.9397835454 -6.13D-07 1.09D-05 8.55D-08 6.9 15634 d= 0,ls=0.0,diis 5 -128.9397835514 -5.95D-09 1.35D-07 7.02D-12 6.9 15635 15636 15637 Total DFT energy = -128.939783551370 15638 One electron energy = -182.688684319918 15639 Coulomb energy = 66.269624419545 15640 Exchange-Corr. energy = -12.520723650998 15641 Nuclear repulsion energy = 0.000000000000 15642 15643 Numeric. integr. density = 9.999999409449 15644 15645 Total iterative time = 0.1s 15646 15647 15648 15649 DFT Final Molecular Orbital Analysis 15650 ------------------------------------ 15651 15652 Vector 1 Occ=2.000000D+00 E=-3.277867D+01 15653 MO Center= -1.4D-18, 2.4D-18, -1.3D-18, r^2= 9.5D-03 15654 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15655 ----- ------------ --------------- ----- ------------ --------------- 15656 1 1.000164 1 Ne s 15657 15658 Vector 2 Occ=2.000000D+00 E=-1.968532D+00 15659 MO Center= 5.3D-17, -1.3D-16, 1.9D-17, r^2= 2.7D-01 15660 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15661 ----- ------------ --------------- ----- ------------ --------------- 15662 2 0.575816 1 Ne s 3 0.498413 1 Ne s 15663 1 -0.257639 1 Ne s 15664 15665 Vector 3 Occ=2.000000D+00 E=-8.988099D-01 15666 MO Center= 2.4D-17, 4.3D-17, -6.2D-18, r^2= 3.5D-01 15667 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15668 ----- ------------ --------------- ----- ------------ --------------- 15669 6 0.755871 1 Ne pz 9 0.300948 1 Ne pz 15670 4 -0.217760 1 Ne px 5 -0.193523 1 Ne py 15671 15672 Vector 4 Occ=2.000000D+00 E=-8.988099D-01 15673 MO Center= -6.2D-18, -4.8D-17, 6.1D-17, r^2= 3.5D-01 15674 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15675 ----- ------------ --------------- ----- ------------ --------------- 15676 5 0.596793 1 Ne py 4 0.466454 1 Ne px 15677 6 0.287176 1 Ne pz 8 0.237611 1 Ne py 15678 7 0.185717 1 Ne px 15679 15680 Vector 5 Occ=2.000000D+00 E=-8.988099D-01 15681 MO Center= -6.9D-18, 8.2D-17, 1.3D-17, r^2= 3.5D-01 15682 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15683 ----- ------------ --------------- ----- ------------ --------------- 15684 4 0.625470 1 Ne px 5 -0.512443 1 Ne py 15685 7 0.249029 1 Ne px 8 -0.204028 1 Ne py 15686 15687 Vector 6 Occ=0.000000D+00 E= 1.051449D+00 15688 MO Center= 1.5D-17, -5.1D-17, 1.8D-16, r^2= 1.1D+00 15689 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15690 ----- ------------ --------------- ----- ------------ --------------- 15691 9 0.945894 1 Ne pz 6 -0.685410 1 Ne pz 15692 8 -0.382720 1 Ne py 7 0.348536 1 Ne px 15693 5 0.277325 1 Ne py 4 -0.252555 1 Ne px 15694 15695 Vector 7 Occ=0.000000D+00 E= 1.051449D+00 15696 MO Center= -6.2D-17, -2.3D-16, -1.1D-16, r^2= 1.1D+00 15697 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15698 ----- ------------ --------------- ----- ------------ --------------- 15699 8 1.003286 1 Ne py 5 -0.726997 1 Ne py 15700 9 0.393671 1 Ne pz 6 -0.285260 1 Ne pz 15701 15702 Vector 8 Occ=0.000000D+00 E= 1.051449D+00 15703 MO Center= 1.8D-18, -2.7D-17, 3.4D-17, r^2= 1.1D+00 15704 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15705 ----- ------------ --------------- ----- ------------ --------------- 15706 7 1.019844 1 Ne px 4 -0.738995 1 Ne px 15707 9 -0.336118 1 Ne pz 6 0.243556 1 Ne pz 15708 15709 Vector 9 Occ=0.000000D+00 E= 1.309204D+00 15710 MO Center= -9.1D-17, 2.5D-16, -2.1D-16, r^2= 9.4D-01 15711 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15712 ----- ------------ --------------- ----- ------------ --------------- 15713 3 2.666513 1 Ne s 2 -1.468585 1 Ne s 15714 10 -0.568527 1 Ne dxx 13 -0.568527 1 Ne dyy 15715 15 -0.568527 1 Ne dzz 15716 15717 Vector 10 Occ=0.000000D+00 E= 2.984413D+00 15718 MO Center= 1.2D-16, -5.1D-17, 1.8D-17, r^2= 4.1D-01 15719 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15720 ----- ------------ --------------- ----- ------------ --------------- 15721 11 1.153074 1 Ne dxy 12 -1.108161 1 Ne dxz 15722 14 0.629379 1 Ne dyz 15723 15724 Vector 11 Occ=0.000000D+00 E= 2.984413D+00 15725 MO Center= -2.5D-17, 5.0D-17, 1.1D-16, r^2= 4.1D-01 15726 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15727 ----- ------------ --------------- ----- ------------ --------------- 15728 14 1.609967 1 Ne dyz 11 -0.439469 1 Ne dxy 15729 12 0.418349 1 Ne dxz 15730 15731 Vector 12 Occ=0.000000D+00 E= 2.984413D+00 15732 MO Center= 9.8D-17, 1.8D-16, -1.4D-17, r^2= 4.1D-01 15733 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15734 ----- ------------ --------------- ----- ------------ --------------- 15735 13 -0.847762 1 Ne dyy 10 0.829745 1 Ne dxx 15736 12 -0.414762 1 Ne dxz 15737 15738 Vector 13 Occ=0.000000D+00 E= 2.984413D+00 15739 MO Center= 1.6D-17, -4.9D-17, -4.9D-17, r^2= 4.1D-01 15740 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15741 ----- ------------ --------------- ----- ------------ --------------- 15742 11 1.212982 1 Ne dxy 12 1.191045 1 Ne dxz 15743 10 0.169027 1 Ne dxx 13 -0.162078 1 Ne dyy 15744 15745 Vector 14 Occ=0.000000D+00 E= 2.984413D+00 15746 MO Center= -4.3D-17, -4.0D-17, 6.6D-17, r^2= 4.1D-01 15747 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15748 ----- ------------ --------------- ----- ------------ --------------- 15749 15 0.998154 1 Ne dzz 10 -0.505106 1 Ne dxx 15750 13 -0.493048 1 Ne dyy 15751 15752 Vector 15 Occ=0.000000D+00 E= 5.311765D+00 15753 MO Center= 1.6D-17, -1.3D-17, -3.1D-18, r^2= 5.5D-01 15754 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15755 ----- ------------ --------------- ----- ------------ --------------- 15756 3 2.610921 1 Ne s 10 -1.407569 1 Ne dxx 15757 13 -1.407569 1 Ne dyy 15 -1.407569 1 Ne dzz 15758 1 -0.438627 1 Ne s 2 0.417736 1 Ne s 15759 15760 15761 Task times cpu: 0.1s wall: 0.2s 15762 15763 15764 NWChem Input Module 15765 ------------------- 15766 15767 15768 15769 NWChem DFT Module 15770 ----------------- 15771 15772 15773 15774 15775 Summary of "ao basis" -> "ao basis" (cartesian) 15776 ------------------------------------------------------------------------------ 15777 Tag Description Shells Functions and Types 15778 ---------------- ------------------------------ ------ --------------------- 15779 Ne user specified 6 15 3s2p1d 15780 15781 15782 Caching 1-el integrals 15783 15784 General Information 15785 ------------------- 15786 SCF calculation type: DFT 15787 Wavefunction type: closed shell. 15788 No. of atoms : 1 15789 No. of electrons : 10 15790 Alpha electrons : 5 15791 Beta electrons : 5 15792 Charge : 0 15793 Spin multiplicity: 1 15794 Use of symmetry is: off; symmetry adaption is: off 15795 Maximum number of iterations: 30 15796 AO basis - number of functions: 15 15797 number of shells: 6 15798 Convergence on energy requested: 1.00D-06 15799 Convergence on density requested: 1.00D-05 15800 Convergence on gradient requested: 5.00D-04 15801 15802 XC Information 15803 -------------- 15804 Slater Exchange Functional 1.000 local 15805 VWN V Correlation Functional 1.000 local 15806 15807 Grid Information 15808 ---------------- 15809 Grid used for XC integration: medium 15810 Radial quadrature: Mura-Knowles 15811 Angular quadrature: Lebedev. 15812 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 15813 --- ---------- --------- --------- --------- 15814 Ne 0.50 49 3.0 434 15815 Grid pruning is: on 15816 Number of quadrature shells: 49 15817 Spatial weights used: Erf1 15818 15819 Convergence Information 15820 ----------------------- 15821 Convergence aids based upon iterative change in 15822 total energy or number of iterations. 15823 Levelshifting, if invoked, occurs when the 15824 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 15825 DIIS, if invoked, will attempt to extrapolate 15826 using up to (NFOCK): 10 stored Fock matrices. 15827 15828 Damping( 0%) Levelshifting(0.5) DIIS 15829 --------------- ------------------- --------------- 15830 dE on: start ASAP start 15831 dE off: 2 iters 30 iters 30 iters 15832 15833 15834 Screening Tolerance Information 15835 ------------------------------- 15836 Density screening/tol_rho: 1.00D-10 15837 AO Gaussian exp screening on grid/accAOfunc: 14 15838 CD Gaussian exp screening on grid/accCDfunc: 20 15839 XC Gaussian exp screening on grid/accXCfunc: 20 15840 Schwarz screening/accCoul: 1.00D-08 15841 15842 ================================== 15843 === Current Density Functional === 15844 ================================== 15845 15846 1.00000000 Hartree-Fock Exchange 15847 1.00000000 M06 Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 15848 15849 Superposition of Atomic Density Guess 15850 ------------------------------------- 15851 15852 Sum of atomic energies: -128.50462544 15853 15854 Non-variational initial energy 15855 ------------------------------ 15856 15857 Total energy = -128.504625 15858 1-e energy = -182.542959 15859 2-e energy = 54.038334 15860 HOMO = -0.852610 15861 LUMO = 1.078259 15862 15863 Time after variat. SCF: 6.9 15864 Time prior to 1st pass: 6.9 15865 15866 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 15867 Record size in doubles = 12289 No. of grid_pts per rec = 3070 15868 Max. records in memory = 3 Max. recs in file = 253312716 15869 15870 15871 Memory utilization after 1st SCF pass: 15872 Heap Space remaining (MW): 13.07 13069003 15873 Stack Space remaining (MW): 13.11 13107024 15874 15875 convergence iter energy DeltaE RMS-Dens Diis-err time 15876 ---------------- ----- ----------------- --------- --------- --------- ------ 15877 d= 0,ls=0.0,diis 1 -128.9493263541 -1.29D+02 2.07D-03 8.91D-03 7.0 15878 d= 0,ls=0.0,diis 2 -128.9495162963 -1.90D-04 6.27D-04 2.75D-04 7.0 15879 d= 0,ls=0.0,diis 3 -128.9495373741 -2.11D-05 1.77D-04 5.42D-05 7.0 15880 d= 0,ls=0.0,diis 4 -128.9495407335 -3.36D-06 2.00D-05 2.17D-07 7.0 15881 d= 0,ls=0.0,diis 5 -128.9495407510 -1.75D-08 3.15D-07 1.00D-10 7.1 15882 15883 15884 Total DFT energy = -128.949540751001 15885 One electron energy = -182.631586968572 15886 Coulomb energy = 66.207784202520 15887 Exchange-Corr. energy = -12.525737984948 15888 Nuclear repulsion energy = 0.000000000000 15889 15890 Numeric. integr. density = 9.999999395797 15891 15892 Total iterative time = 0.2s 15893 15894 15895 15896 DFT Final Molecular Orbital Analysis 15897 ------------------------------------ 15898 15899 Vector 1 Occ=2.000000D+00 E=-3.278644D+01 15900 MO Center= -7.7D-18, -8.3D-18, 4.3D-19, r^2= 9.4D-03 15901 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15902 ----- ------------ --------------- ----- ------------ --------------- 15903 1 1.000804 1 Ne s 15904 15905 Vector 2 Occ=2.000000D+00 E=-1.971038D+00 15906 MO Center= 9.2D-17, -9.6D-18, -1.4D-17, r^2= 2.7D-01 15907 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15908 ----- ------------ --------------- ----- ------------ --------------- 15909 2 0.585152 1 Ne s 3 0.485084 1 Ne s 15910 1 -0.257186 1 Ne s 15911 15912 Vector 3 Occ=2.000000D+00 E=-8.891436D-01 15913 MO Center= -1.6D-17, 1.9D-17, 6.1D-17, r^2= 3.5D-01 15914 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15915 ----- ------------ --------------- ----- ------------ --------------- 15916 4 0.656132 1 Ne px 5 0.441516 1 Ne py 15917 7 0.265147 1 Ne px 8 0.178420 1 Ne py 15918 6 0.162426 1 Ne pz 15919 15920 Vector 4 Occ=2.000000D+00 E=-8.891436D-01 15921 MO Center= -2.6D-17, 5.7D-18, -3.1D-17, r^2= 3.5D-01 15922 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15923 ----- ------------ --------------- ----- ------------ --------------- 15924 6 0.657548 1 Ne pz 5 -0.447556 1 Ne py 15925 9 0.265720 1 Ne pz 8 -0.180860 1 Ne py 15926 15927 Vector 5 Occ=2.000000D+00 E=-8.891436D-01 15928 MO Center= -5.7D-18, 4.9D-17, -1.2D-17, r^2= 3.5D-01 15929 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15930 ----- ------------ --------------- ----- ------------ --------------- 15931 5 0.506542 1 Ne py 4 -0.449630 1 Ne px 15932 6 0.439403 1 Ne pz 8 0.204697 1 Ne py 15933 7 -0.181699 1 Ne px 9 0.177566 1 Ne pz 15934 15935 Vector 6 Occ=0.000000D+00 E= 1.018970D+00 15936 MO Center= -7.7D-17, -9.8D-17, -1.6D-16, r^2= 1.1D+00 15937 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15938 ----- ------------ --------------- ----- ------------ --------------- 15939 9 0.753696 1 Ne pz 8 0.614596 1 Ne py 15940 6 -0.548669 1 Ne pz 7 0.463098 1 Ne px 15941 5 -0.447409 1 Ne py 4 -0.337122 1 Ne px 15942 15943 Vector 7 Occ=0.000000D+00 E= 1.018970D+00 15944 MO Center= -3.4D-17, -7.9D-17, 1.4D-16, r^2= 1.1D+00 15945 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15946 ----- ------------ --------------- ----- ------------ --------------- 15947 9 0.769073 1 Ne pz 8 -0.624105 1 Ne py 15948 6 -0.559863 1 Ne pz 5 0.454331 1 Ne py 15949 7 -0.423398 1 Ne px 4 0.308222 1 Ne px 15950 15951 Vector 8 Occ=0.000000D+00 E= 1.018970D+00 15952 MO Center= 9.9D-17, -5.3D-17, 2.7D-17, r^2= 1.1D+00 15953 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15954 ----- ------------ --------------- ----- ------------ --------------- 15955 7 0.875512 1 Ne px 4 -0.637348 1 Ne px 15956 8 -0.626906 1 Ne py 5 0.456369 1 Ne py 15957 15958 Vector 9 Occ=0.000000D+00 E= 1.262153D+00 15959 MO Center= 1.2D-16, 2.4D-16, -9.6D-17, r^2= 9.5D-01 15960 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15961 ----- ------------ --------------- ----- ------------ --------------- 15962 3 2.704428 1 Ne s 2 -1.459319 1 Ne s 15963 10 -0.587378 1 Ne dxx 13 -0.587378 1 Ne dyy 15964 15 -0.587378 1 Ne dzz 15965 15966 Vector 10 Occ=0.000000D+00 E= 2.976247D+00 15967 MO Center= -1.4D-16, 1.2D-17, 2.1D-17, r^2= 4.1D-01 15968 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15969 ----- ------------ --------------- ----- ------------ --------------- 15970 10 0.896107 1 Ne dxx 13 -0.815366 1 Ne dyy 15971 15972 Vector 11 Occ=0.000000D+00 E= 2.976247D+00 15973 MO Center= 3.6D-17, 3.4D-17, 5.4D-17, r^2= 4.1D-01 15974 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15975 ----- ------------ --------------- ----- ------------ --------------- 15976 14 1.649191 1 Ne dyz 11 0.511701 1 Ne dxy 15977 15978 Vector 12 Occ=0.000000D+00 E= 2.976247D+00 15979 MO Center= -3.5D-16, 2.3D-17, 3.4D-17, r^2= 4.1D-01 15980 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15981 ----- ------------ --------------- ----- ------------ --------------- 15982 11 1.394928 1 Ne dxy 12 -0.866817 1 Ne dxz 15983 14 -0.442472 1 Ne dyz 13 0.179320 1 Ne dyy 15984 15985 Vector 13 Occ=0.000000D+00 E= 2.976247D+00 15986 MO Center= 4.2D-18, 2.2D-17, 3.3D-17, r^2= 4.1D-01 15987 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15988 ----- ------------ --------------- ----- ------------ --------------- 15989 15 0.969223 1 Ne dzz 13 -0.536313 1 Ne dyy 15990 10 -0.432910 1 Ne dxx 12 -0.398996 1 Ne dxz 15991 15992 Vector 14 Occ=0.000000D+00 E= 2.976247D+00 15993 MO Center= 1.9D-16, -1.1D-17, 5.2D-17, r^2= 4.1D-01 15994 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15995 ----- ------------ --------------- ----- ------------ --------------- 15996 12 1.438118 1 Ne dxz 11 0.879360 1 Ne dxy 15997 14 -0.247642 1 Ne dyz 15 0.175264 1 Ne dzz 15998 15999 Vector 15 Occ=0.000000D+00 E= 5.275528D+00 16000 MO Center= 3.9D-18, -1.7D-18, 5.0D-18, r^2= 5.4D-01 16001 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16002 ----- ------------ --------------- ----- ------------ --------------- 16003 3 2.574170 1 Ne s 10 -1.399788 1 Ne dxx 16004 13 -1.399788 1 Ne dyy 15 -1.399788 1 Ne dzz 16005 1 -0.437296 1 Ne s 2 0.436812 1 Ne s 16006 16007 16008 Task times cpu: 0.2s wall: 0.2s 16009 16010 16011 NWChem Input Module 16012 ------------------- 16013 16014 16015 16016 NWChem DFT Module 16017 ----------------- 16018 16019 16020 16021 16022 Summary of "ao basis" -> "ao basis" (cartesian) 16023 ------------------------------------------------------------------------------ 16024 Tag Description Shells Functions and Types 16025 ---------------- ------------------------------ ------ --------------------- 16026 Ne user specified 6 15 3s2p1d 16027 16028 16029 Caching 1-el integrals 16030 16031 General Information 16032 ------------------- 16033 SCF calculation type: DFT 16034 Wavefunction type: closed shell. 16035 No. of atoms : 1 16036 No. of electrons : 10 16037 Alpha electrons : 5 16038 Beta electrons : 5 16039 Charge : 0 16040 Spin multiplicity: 1 16041 Use of symmetry is: off; symmetry adaption is: off 16042 Maximum number of iterations: 30 16043 AO basis - number of functions: 15 16044 number of shells: 6 16045 Convergence on energy requested: 1.00D-06 16046 Convergence on density requested: 1.00D-05 16047 Convergence on gradient requested: 5.00D-04 16048 16049 XC Information 16050 -------------- 16051 Slater Exchange Functional 1.000 local 16052 VWN V Correlation Functional 1.000 local 16053 16054 Grid Information 16055 ---------------- 16056 Grid used for XC integration: medium 16057 Radial quadrature: Mura-Knowles 16058 Angular quadrature: Lebedev. 16059 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 16060 --- ---------- --------- --------- --------- 16061 Ne 0.50 49 3.0 434 16062 Grid pruning is: on 16063 Number of quadrature shells: 49 16064 Spatial weights used: Erf1 16065 16066 Convergence Information 16067 ----------------------- 16068 Convergence aids based upon iterative change in 16069 total energy or number of iterations. 16070 Levelshifting, if invoked, occurs when the 16071 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 16072 DIIS, if invoked, will attempt to extrapolate 16073 using up to (NFOCK): 10 stored Fock matrices. 16074 16075 Damping( 0%) Levelshifting(0.5) DIIS 16076 --------------- ------------------- --------------- 16077 dE on: start ASAP start 16078 dE off: 2 iters 30 iters 30 iters 16079 16080 16081 Screening Tolerance Information 16082 ------------------------------- 16083 Density screening/tol_rho: 1.00D-10 16084 AO Gaussian exp screening on grid/accAOfunc: 14 16085 CD Gaussian exp screening on grid/accCDfunc: 20 16086 XC Gaussian exp screening on grid/accXCfunc: 20 16087 Schwarz screening/accCoul: 1.00D-08 16088 16089 ================================== 16090 === Current Density Functional === 16091 ================================== 16092 16093 1.00000000 Hartree-Fock Exchange 16094 1.00000000 M06-L Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 16095 16096 Superposition of Atomic Density Guess 16097 ------------------------------------- 16098 16099 Sum of atomic energies: -128.50462544 16100 16101 Non-variational initial energy 16102 ------------------------------ 16103 16104 Total energy = -128.504625 16105 1-e energy = -182.542959 16106 2-e energy = 54.038334 16107 HOMO = -0.852610 16108 LUMO = 1.078259 16109 16110 Time after variat. SCF: 7.1 16111 Time prior to 1st pass: 7.1 16112 16113 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 16114 Record size in doubles = 12289 No. of grid_pts per rec = 3070 16115 Max. records in memory = 3 Max. recs in file = 253312716 16116 16117 16118 Memory utilization after 1st SCF pass: 16119 Heap Space remaining (MW): 13.07 13069003 16120 Stack Space remaining (MW): 13.11 13107024 16121 16122 convergence iter energy DeltaE RMS-Dens Diis-err time 16123 ---------------- ----- ----------------- --------- --------- --------- ------ 16124 d= 0,ls=0.0,diis 1 -128.9312287932 -1.29D+02 1.60D-03 6.52D-03 7.2 16125 d= 0,ls=0.0,diis 2 -128.9313739781 -1.45D-04 5.24D-04 1.79D-04 7.2 16126 d= 0,ls=0.0,diis 3 -128.9313874354 -1.35D-05 1.36D-04 3.84D-05 7.2 16127 d= 0,ls=0.0,diis 4 -128.9313897307 -2.30D-06 8.86D-06 6.17D-08 7.2 16128 d= 0,ls=0.0,diis 5 -128.9313897355 -4.75D-09 8.73D-07 2.27D-10 7.3 16129 16130 16131 Total DFT energy = -128.931389735462 16132 One electron energy = -182.613270960678 16133 Coulomb energy = 66.185842071867 16134 Exchange-Corr. energy = -12.503960846651 16135 Nuclear repulsion energy = 0.000000000000 16136 16137 Numeric. integr. density = 9.999999395233 16138 16139 Total iterative time = 0.2s 16140 16141 16142 16143 DFT Final Molecular Orbital Analysis 16144 ------------------------------------ 16145 16146 Vector 1 Occ=2.000000D+00 E=-3.277761D+01 16147 MO Center= -7.7D-18, -7.4D-19, -1.2D-18, r^2= 9.4D-03 16148 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16149 ----- ------------ --------------- ----- ------------ --------------- 16150 1 1.000654 1 Ne s 16151 16152 Vector 2 Occ=2.000000D+00 E=-1.967590D+00 16153 MO Center= 1.1D-16, -7.7D-17, -7.3D-18, r^2= 2.7D-01 16154 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16155 ----- ------------ --------------- ----- ------------ --------------- 16156 2 0.580701 1 Ne s 3 0.500644 1 Ne s 16157 1 -0.258337 1 Ne s 16158 16159 Vector 3 Occ=2.000000D+00 E=-8.915129D-01 16160 MO Center= -9.5D-18, 2.1D-17, 6.4D-17, r^2= 3.5D-01 16161 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16162 ----- ------------ --------------- ----- ------------ --------------- 16163 6 0.600096 1 Ne pz 5 0.439441 1 Ne py 16164 4 -0.313763 1 Ne px 9 0.242631 1 Ne pz 16165 8 0.177675 1 Ne py 16166 16167 Vector 4 Occ=2.000000D+00 E=-8.915129D-01 16168 MO Center= -1.5D-17, 4.2D-17, -3.3D-17, r^2= 3.5D-01 16169 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16170 ----- ------------ --------------- ----- ------------ --------------- 16171 6 -0.539758 1 Ne pz 5 0.500993 1 Ne py 16172 4 -0.330662 1 Ne px 9 -0.218235 1 Ne pz 16173 8 0.202562 1 Ne py 16174 16175 Vector 5 Occ=2.000000D+00 E=-8.915129D-01 16176 MO Center= 5.8D-18, -1.8D-17, 2.7D-17, r^2= 3.5D-01 16177 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16178 ----- ------------ --------------- ----- ------------ --------------- 16179 4 0.666247 1 Ne px 5 0.455596 1 Ne py 16180 7 0.269378 1 Ne px 8 0.184207 1 Ne py 16181 16182 Vector 6 Occ=0.000000D+00 E= 1.033148D+00 16183 MO Center= 4.9D-17, 2.6D-16, -1.9D-16, r^2= 1.1D+00 16184 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16185 ----- ------------ --------------- ----- ------------ --------------- 16186 8 0.814070 1 Ne py 9 -0.670419 1 Ne pz 16187 5 -0.592718 1 Ne py 6 0.488127 1 Ne pz 16188 7 0.219058 1 Ne px 4 -0.159494 1 Ne px 16189 16190 Vector 7 Occ=0.000000D+00 E= 1.033148D+00 16191 MO Center= -2.4D-16, -1.1D-16, -2.7D-16, r^2= 1.1D+00 16192 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16193 ----- ------------ --------------- ----- ------------ --------------- 16194 7 0.754534 1 Ne px 9 0.680519 1 Ne pz 16195 4 -0.549370 1 Ne px 6 -0.495480 1 Ne pz 16196 8 0.357397 1 Ne py 5 -0.260218 1 Ne py 16197 16198 Vector 8 Occ=0.000000D+00 E= 1.033148D+00 16199 MO Center= 1.1D-16, -1.1D-16, -1.7D-16, r^2= 1.1D+00 16200 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16201 ----- ------------ --------------- ----- ------------ --------------- 16202 7 0.736785 1 Ne px 8 -0.608043 1 Ne py 16203 4 -0.536447 1 Ne px 9 -0.497585 1 Ne pz 16204 5 0.442711 1 Ne py 6 0.362288 1 Ne pz 16205 16206 Vector 9 Occ=0.000000D+00 E= 1.275186D+00 16207 MO Center= 1.2D-16, 5.6D-18, 7.1D-16, r^2= 9.4D-01 16208 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16209 ----- ------------ --------------- ----- ------------ --------------- 16210 3 2.679317 1 Ne s 2 -1.465336 1 Ne s 16211 10 -0.574779 1 Ne dxx 13 -0.574779 1 Ne dyy 16212 15 -0.574779 1 Ne dzz 16213 16214 Vector 10 Occ=0.000000D+00 E= 2.996900D+00 16215 MO Center= 1.5D-16, -4.0D-17, -9.2D-18, r^2= 4.1D-01 16216 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16217 ----- ------------ --------------- ----- ------------ --------------- 16218 14 0.906235 1 Ne dyz 10 0.758134 1 Ne dxx 16219 13 -0.571374 1 Ne dyy 11 -0.542288 1 Ne dxy 16220 15 -0.186760 1 Ne dzz 16221 16222 Vector 11 Occ=0.000000D+00 E= 2.996900D+00 16223 MO Center= -9.7D-17, 1.7D-16, 1.0D-16, r^2= 4.1D-01 16224 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16225 ----- ------------ --------------- ----- ------------ --------------- 16226 14 1.432502 1 Ne dyz 10 -0.484445 1 Ne dxx 16227 11 0.419425 1 Ne dxy 15 0.314150 1 Ne dzz 16228 12 0.217405 1 Ne dxz 13 0.170296 1 Ne dyy 16229 16230 Vector 12 Occ=0.000000D+00 E= 2.996900D+00 16231 MO Center= 4.7D-18, -5.0D-18, 9.3D-18, r^2= 4.1D-01 16232 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16233 ----- ------------ --------------- ----- ------------ --------------- 16234 12 1.554143 1 Ne dxz 11 -0.751177 1 Ne dxy 16235 16236 Vector 13 Occ=0.000000D+00 E= 2.996900D+00 16237 MO Center= 7.9D-17, 3.8D-17, 1.9D-17, r^2= 4.1D-01 16238 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16239 ----- ------------ --------------- ----- ------------ --------------- 16240 11 1.324726 1 Ne dxy 12 0.682561 1 Ne dxz 16241 13 -0.482785 1 Ne dyy 10 0.329756 1 Ne dxx 16242 14 -0.220756 1 Ne dyz 15 0.153029 1 Ne dzz 16243 16244 Vector 14 Occ=0.000000D+00 E= 2.996900D+00 16245 MO Center= -1.2D-16, -1.6D-16, 7.7D-17, r^2= 4.1D-01 16246 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16247 ----- ------------ --------------- ----- ------------ --------------- 16248 15 0.917961 1 Ne dzz 13 -0.639704 1 Ne dyy 16249 11 -0.459174 1 Ne dxy 10 -0.278257 1 Ne dxx 16250 14 -0.267404 1 Ne dyz 12 -0.243007 1 Ne dxz 16251 16252 Vector 15 Occ=0.000000D+00 E= 5.319448D+00 16253 MO Center= 1.5D-17, -1.9D-17, 1.5D-17, r^2= 5.4D-01 16254 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16255 ----- ------------ --------------- ----- ------------ --------------- 16256 3 2.597347 1 Ne s 10 -1.405044 1 Ne dxx 16257 13 -1.405044 1 Ne dyy 15 -1.405044 1 Ne dzz 16258 1 -0.437062 1 Ne s 2 0.422368 1 Ne s 16259 16260 16261 Task times cpu: 0.2s wall: 0.2s 16262 16263 16264 NWChem Input Module 16265 ------------------- 16266 16267 16268 16269 NWChem DFT Module 16270 ----------------- 16271 16272 16273 16274 16275 Summary of "ao basis" -> "ao basis" (cartesian) 16276 ------------------------------------------------------------------------------ 16277 Tag Description Shells Functions and Types 16278 ---------------- ------------------------------ ------ --------------------- 16279 Ne user specified 6 15 3s2p1d 16280 16281 16282 Caching 1-el integrals 16283 16284 General Information 16285 ------------------- 16286 SCF calculation type: DFT 16287 Wavefunction type: closed shell. 16288 No. of atoms : 1 16289 No. of electrons : 10 16290 Alpha electrons : 5 16291 Beta electrons : 5 16292 Charge : 0 16293 Spin multiplicity: 1 16294 Use of symmetry is: off; symmetry adaption is: off 16295 Maximum number of iterations: 30 16296 AO basis - number of functions: 15 16297 number of shells: 6 16298 Convergence on energy requested: 1.00D-06 16299 Convergence on density requested: 1.00D-05 16300 Convergence on gradient requested: 5.00D-04 16301 16302 XC Information 16303 -------------- 16304 Slater Exchange Functional 1.000 local 16305 VWN V Correlation Functional 1.000 local 16306 16307 Grid Information 16308 ---------------- 16309 Grid used for XC integration: medium 16310 Radial quadrature: Mura-Knowles 16311 Angular quadrature: Lebedev. 16312 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 16313 --- ---------- --------- --------- --------- 16314 Ne 0.50 49 3.0 434 16315 Grid pruning is: on 16316 Number of quadrature shells: 49 16317 Spatial weights used: Erf1 16318 16319 Convergence Information 16320 ----------------------- 16321 Convergence aids based upon iterative change in 16322 total energy or number of iterations. 16323 Levelshifting, if invoked, occurs when the 16324 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 16325 DIIS, if invoked, will attempt to extrapolate 16326 using up to (NFOCK): 10 stored Fock matrices. 16327 16328 Damping( 0%) Levelshifting(0.5) DIIS 16329 --------------- ------------------- --------------- 16330 dE on: start ASAP start 16331 dE off: 2 iters 30 iters 30 iters 16332 16333 16334 Screening Tolerance Information 16335 ------------------------------- 16336 Density screening/tol_rho: 1.00D-10 16337 AO Gaussian exp screening on grid/accAOfunc: 14 16338 CD Gaussian exp screening on grid/accCDfunc: 20 16339 XC Gaussian exp screening on grid/accXCfunc: 20 16340 Schwarz screening/accCoul: 1.00D-08 16341 16342 ================================== 16343 === Current Density Functional === 16344 ================================== 16345 16346 1.00000000 Hartree-Fock Exchange 16347 1.00000000 M06-2X Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 16348 16349 Superposition of Atomic Density Guess 16350 ------------------------------------- 16351 16352 Sum of atomic energies: -128.50462544 16353 16354 Non-variational initial energy 16355 ------------------------------ 16356 16357 Total energy = -128.504625 16358 1-e energy = -182.542959 16359 2-e energy = 54.038334 16360 HOMO = -0.852610 16361 LUMO = 1.078259 16362 16363 Time after variat. SCF: 7.3 16364 Time prior to 1st pass: 7.3 16365 16366 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 16367 Record size in doubles = 12289 No. of grid_pts per rec = 3070 16368 Max. records in memory = 3 Max. recs in file = 253312716 16369 16370 16371 Memory utilization after 1st SCF pass: 16372 Heap Space remaining (MW): 13.07 13069003 16373 Stack Space remaining (MW): 13.11 13107024 16374 16375 convergence iter energy DeltaE RMS-Dens Diis-err time 16376 ---------------- ----- ----------------- --------- --------- --------- ------ 16377 d= 0,ls=0.0,diis 1 -128.9226619618 -1.29D+02 2.44D-03 3.90D-03 7.3 16378 d= 0,ls=0.0,diis 2 -128.9228825083 -2.21D-04 7.06D-04 8.79D-04 7.4 16379 d= 0,ls=0.0,diis 3 -128.9229405625 -5.81D-05 2.93D-05 6.64D-07 7.4 16380 d= 0,ls=0.0,diis 4 -128.9229405954 -3.28D-08 1.83D-06 6.69D-09 7.4 16381 16382 16383 Total DFT energy = -128.922940595388 16384 One electron energy = -182.697498300418 16385 Coulomb energy = 66.281458935927 16386 Exchange-Corr. energy = -12.506901230897 16387 Nuclear repulsion energy = 0.000000000000 16388 16389 Numeric. integr. density = 9.999999407183 16390 16391 Total iterative time = 0.1s 16392 16393 16394 16395 DFT Final Molecular Orbital Analysis 16396 ------------------------------------ 16397 16398 Vector 1 Occ=2.000000D+00 E=-3.277422D+01 16399 MO Center= -4.9D-18, -1.9D-18, 3.6D-18, r^2= 9.5D-03 16400 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16401 ----- ------------ --------------- ----- ------------ --------------- 16402 1 1.000438 1 Ne s 16403 16404 Vector 2 Occ=2.000000D+00 E=-1.968744D+00 16405 MO Center= 9.6D-17, -4.5D-17, 2.8D-17, r^2= 2.7D-01 16406 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16407 ----- ------------ --------------- ----- ------------ --------------- 16408 2 0.580586 1 Ne s 3 0.490365 1 Ne s 16409 1 -0.257341 1 Ne s 16410 16411 Vector 3 Occ=2.000000D+00 E=-8.920563D-01 16412 MO Center= -1.5D-17, 1.6D-17, -3.0D-17, r^2= 3.5D-01 16413 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16414 ----- ------------ --------------- ----- ------------ --------------- 16415 6 0.786611 1 Ne pz 9 0.313978 1 Ne pz 16416 5 -0.170506 1 Ne py 16417 16418 Vector 4 Occ=2.000000D+00 E=-8.920563D-01 16419 MO Center= -4.3D-17, 9.1D-18, -3.0D-17, r^2= 3.5D-01 16420 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16421 ----- ------------ --------------- ----- ------------ --------------- 16422 5 0.791447 1 Ne py 8 0.315909 1 Ne py 16423 6 0.169142 1 Ne pz 16424 16425 Vector 5 Occ=2.000000D+00 E=-8.920563D-01 16426 MO Center= -4.3D-17, 1.3D-17, -1.9D-18, r^2= 3.5D-01 16427 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16428 ----- ------------ --------------- ----- ------------ --------------- 16429 4 0.804585 1 Ne px 7 0.321153 1 Ne px 16430 16431 Vector 6 Occ=0.000000D+00 E= 1.050044D+00 16432 MO Center= 1.3D-17, 4.7D-17, 3.6D-17, r^2= 1.1D+00 16433 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16434 ----- ------------ --------------- ----- ------------ --------------- 16435 8 0.979394 1 Ne py 5 -0.710240 1 Ne py 16436 7 -0.449582 1 Ne px 4 0.326029 1 Ne px 16437 16438 Vector 7 Occ=0.000000D+00 E= 1.050044D+00 16439 MO Center= -2.2D-16, -9.6D-17, 2.5D-16, r^2= 1.1D+00 16440 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16441 ----- ------------ --------------- ----- ------------ --------------- 16442 9 0.807580 1 Ne pz 7 -0.639243 1 Ne px 16443 6 -0.585644 1 Ne pz 4 0.463569 1 Ne px 16444 8 -0.318499 1 Ne py 5 0.230971 1 Ne py 16445 16446 Vector 8 Occ=0.000000D+00 E= 1.050044D+00 16447 MO Center= 1.6D-16, 6.1D-17, 1.4D-16, r^2= 1.1D+00 16448 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16449 ----- ------------ --------------- ----- ------------ --------------- 16450 7 0.742633 1 Ne px 9 0.713548 1 Ne pz 16451 4 -0.538545 1 Ne px 6 -0.517453 1 Ne pz 16452 8 0.318757 1 Ne py 5 -0.231157 1 Ne py 16453 16454 Vector 9 Occ=0.000000D+00 E= 1.295010D+00 16455 MO Center= 6.6D-17, 5.7D-18, -5.7D-16, r^2= 9.4D-01 16456 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16457 ----- ------------ --------------- ----- ------------ --------------- 16458 3 2.675488 1 Ne s 2 -1.465548 1 Ne s 16459 10 -0.572482 1 Ne dxx 13 -0.572482 1 Ne dyy 16460 15 -0.572482 1 Ne dzz 16461 16462 Vector 10 Occ=0.000000D+00 E= 2.978099D+00 16463 MO Center= -1.5D-17, -8.1D-17, -7.0D-17, r^2= 4.1D-01 16464 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16465 ----- ------------ --------------- ----- ------------ --------------- 16466 14 1.300443 1 Ne dyz 11 0.928254 1 Ne dxy 16467 12 -0.641814 1 Ne dxz 16468 16469 Vector 11 Occ=0.000000D+00 E= 2.978099D+00 16470 MO Center= -2.0D-17, 3.8D-18, 7.9D-17, r^2= 4.1D-01 16471 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16472 ----- ------------ --------------- ----- ------------ --------------- 16473 12 1.021048 1 Ne dxz 14 0.908477 1 Ne dyz 16474 11 -0.645139 1 Ne dxy 13 0.477338 1 Ne dyy 16475 10 -0.328634 1 Ne dxx 16476 16477 Vector 12 Occ=0.000000D+00 E= 2.978099D+00 16478 MO Center= -2.5D-17, -2.8D-17, 2.6D-17, r^2= 4.1D-01 16479 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16480 ----- ------------ --------------- ----- ------------ --------------- 16481 13 0.796383 1 Ne dyy 14 -0.660187 1 Ne dyz 16482 10 -0.655969 1 Ne dxx 11 0.573753 1 Ne dxy 16483 12 -0.257852 1 Ne dxz 16484 16485 Vector 13 Occ=0.000000D+00 E= 2.978099D+00 16486 MO Center= 5.4D-17, 6.1D-17, 6.6D-17, r^2= 4.1D-01 16487 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16488 ----- ------------ --------------- ----- ------------ --------------- 16489 12 1.200321 1 Ne dxz 11 1.178573 1 Ne dxy 16490 14 -0.208923 1 Ne dyz 10 0.187709 1 Ne dxx 16491 13 -0.166036 1 Ne dyy 16492 16493 Vector 14 Occ=0.000000D+00 E= 2.978099D+00 16494 MO Center= -1.9D-17, -2.4D-17, 3.2D-17, r^2= 4.1D-01 16495 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16496 ----- ------------ --------------- ----- ------------ --------------- 16497 15 0.975611 1 Ne dzz 10 -0.644596 1 Ne dxx 16498 13 -0.331015 1 Ne dyy 12 0.195646 1 Ne dxz 16499 16500 Vector 15 Occ=0.000000D+00 E= 5.311786D+00 16501 MO Center= 2.5D-17, -1.3D-17, -9.2D-18, r^2= 5.4D-01 16502 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16503 ----- ------------ --------------- ----- ------------ --------------- 16504 3 2.603251 1 Ne s 10 -1.405951 1 Ne dxx 16505 13 -1.405951 1 Ne dyy 15 -1.405951 1 Ne dzz 16506 1 -0.438152 1 Ne s 2 0.421788 1 Ne s 16507 16508 16509 Task times cpu: 0.2s wall: 0.2s 16510 16511 16512 NWChem Input Module 16513 ------------------- 16514 16515 16516 16517 NWChem DFT Module 16518 ----------------- 16519 16520 16521 16522 16523 Summary of "ao basis" -> "ao basis" (cartesian) 16524 ------------------------------------------------------------------------------ 16525 Tag Description Shells Functions and Types 16526 ---------------- ------------------------------ ------ --------------------- 16527 Ne user specified 6 15 3s2p1d 16528 16529 16530 Caching 1-el integrals 16531 16532 General Information 16533 ------------------- 16534 SCF calculation type: DFT 16535 Wavefunction type: closed shell. 16536 No. of atoms : 1 16537 No. of electrons : 10 16538 Alpha electrons : 5 16539 Beta electrons : 5 16540 Charge : 0 16541 Spin multiplicity: 1 16542 Use of symmetry is: off; symmetry adaption is: off 16543 Maximum number of iterations: 30 16544 AO basis - number of functions: 15 16545 number of shells: 6 16546 Convergence on energy requested: 1.00D-06 16547 Convergence on density requested: 1.00D-05 16548 Convergence on gradient requested: 5.00D-04 16549 16550 XC Information 16551 -------------- 16552 Slater Exchange Functional 1.000 local 16553 VWN V Correlation Functional 1.000 local 16554 16555 Grid Information 16556 ---------------- 16557 Grid used for XC integration: medium 16558 Radial quadrature: Mura-Knowles 16559 Angular quadrature: Lebedev. 16560 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 16561 --- ---------- --------- --------- --------- 16562 Ne 0.50 49 3.0 434 16563 Grid pruning is: on 16564 Number of quadrature shells: 49 16565 Spatial weights used: Erf1 16566 16567 Convergence Information 16568 ----------------------- 16569 Convergence aids based upon iterative change in 16570 total energy or number of iterations. 16571 Levelshifting, if invoked, occurs when the 16572 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 16573 DIIS, if invoked, will attempt to extrapolate 16574 using up to (NFOCK): 10 stored Fock matrices. 16575 16576 Damping( 0%) Levelshifting(0.5) DIIS 16577 --------------- ------------------- --------------- 16578 dE on: start ASAP start 16579 dE off: 2 iters 30 iters 30 iters 16580 16581 16582 Screening Tolerance Information 16583 ------------------------------- 16584 Density screening/tol_rho: 1.00D-10 16585 AO Gaussian exp screening on grid/accAOfunc: 14 16586 CD Gaussian exp screening on grid/accCDfunc: 20 16587 XC Gaussian exp screening on grid/accXCfunc: 20 16588 Schwarz screening/accCoul: 1.00D-08 16589 16590 ================================== 16591 === Current Density Functional === 16592 ================================== 16593 16594 1.00000000 Hartree-Fock Exchange 16595 1.00000000 M06-HF Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 16596 16597 Superposition of Atomic Density Guess 16598 ------------------------------------- 16599 16600 Sum of atomic energies: -128.50462544 16601 16602 Non-variational initial energy 16603 ------------------------------ 16604 16605 Total energy = -128.504625 16606 1-e energy = -182.542959 16607 2-e energy = 54.038334 16608 HOMO = -0.852610 16609 LUMO = 1.078259 16610 16611 Time after variat. SCF: 7.5 16612 Time prior to 1st pass: 7.5 16613 16614 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 16615 Record size in doubles = 12289 No. of grid_pts per rec = 3070 16616 Max. records in memory = 3 Max. recs in file = 253312716 16617 16618 16619 Memory utilization after 1st SCF pass: 16620 Heap Space remaining (MW): 13.07 13069003 16621 Stack Space remaining (MW): 13.11 13107024 16622 16623 convergence iter energy DeltaE RMS-Dens Diis-err time 16624 ---------------- ----- ----------------- --------- --------- --------- ------ 16625 d= 0,ls=0.0,diis 1 -128.9482737596 -1.29D+02 3.70D-03 9.77D-03 7.5 16626 d= 0,ls=0.0,diis 2 -128.9490693133 -7.96D-04 9.65D-04 1.95D-03 7.5 16627 d= 0,ls=0.0,diis 3 -128.9491669280 -9.76D-05 1.90D-04 2.98D-05 7.6 16628 d= 0,ls=0.0,diis 4 -128.9491701019 -3.17D-06 1.62D-05 1.21D-07 7.6 16629 d= 0,ls=0.0,diis 5 -128.9491701125 -1.06D-08 9.14D-07 1.96D-10 7.6 16630 16631 16632 Total DFT energy = -128.949170112498 16633 One electron energy = -182.769813845172 16634 Coulomb energy = 66.362581276279 16635 Exchange-Corr. energy = -12.541937543605 16636 Nuclear repulsion energy = 0.000000000000 16637 16638 Numeric. integr. density = 9.999999421907 16639 16640 Total iterative time = 0.2s 16641 16642 16643 16644 DFT Final Molecular Orbital Analysis 16645 ------------------------------------ 16646 16647 Vector 1 Occ=2.000000D+00 E=-3.278689D+01 16648 MO Center= -2.8D-18, -8.1D-18, 1.1D-18, r^2= 9.5D-03 16649 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16650 ----- ------------ --------------- ----- ------------ --------------- 16651 1 1.000098 1 Ne s 16652 16653 Vector 2 Occ=2.000000D+00 E=-1.974559D+00 16654 MO Center= -2.5D-17, 5.5D-17, 3.4D-18, r^2= 2.7D-01 16655 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16656 ----- ------------ --------------- ----- ------------ --------------- 16657 2 0.573483 1 Ne s 3 0.494202 1 Ne s 16658 1 -0.256663 1 Ne s 16659 16660 Vector 3 Occ=2.000000D+00 E=-9.019950D-01 16661 MO Center= 1.9D-17, -1.1D-16, -1.1D-16, r^2= 3.4D-01 16662 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16663 ----- ------------ --------------- ----- ------------ --------------- 16664 6 0.699466 1 Ne pz 5 0.408613 1 Ne py 16665 9 0.274696 1 Ne pz 8 0.160471 1 Ne py 16666 16667 Vector 4 Occ=2.000000D+00 E=-9.019950D-01 16668 MO Center= -1.8D-17, 9.9D-18, -3.3D-21, r^2= 3.4D-01 16669 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16670 ----- ------------ --------------- ----- ------------ --------------- 16671 5 0.695008 1 Ne py 6 -0.392160 1 Ne pz 16672 8 0.272945 1 Ne py 9 -0.154010 1 Ne pz 16673 4 -0.152975 1 Ne px 16674 16675 Vector 5 Occ=2.000000D+00 E=-9.019950D-01 16676 MO Center= 4.9D-17, -3.1D-17, -6.1D-19, r^2= 3.4D-01 16677 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16678 ----- ------------ --------------- ----- ------------ --------------- 16679 4 0.795498 1 Ne px 7 0.312409 1 Ne px 16680 16681 Vector 6 Occ=0.000000D+00 E= 1.069853D+00 16682 MO Center= 4.8D-17, -1.3D-16, 9.3D-17, r^2= 1.1D+00 16683 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16684 ----- ------------ --------------- ----- ------------ --------------- 16685 9 1.069761 1 Ne pz 6 -0.771883 1 Ne pz 16686 16687 Vector 7 Occ=0.000000D+00 E= 1.069853D+00 16688 MO Center= -1.0D-16, 1.3D-16, 9.2D-17, r^2= 1.1D+00 16689 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16690 ----- ------------ --------------- ----- ------------ --------------- 16691 8 0.826445 1 Ne py 7 -0.679706 1 Ne px 16692 5 -0.596319 1 Ne py 4 0.490440 1 Ne px 16693 16694 Vector 8 Occ=0.000000D+00 E= 1.069853D+00 16695 MO Center= -2.3D-17, -6.5D-17, 2.4D-17, r^2= 1.1D+00 16696 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16697 ----- ------------ --------------- ----- ------------ --------------- 16698 7 0.831263 1 Ne px 8 0.687926 1 Ne py 16699 4 -0.599796 1 Ne px 5 -0.496371 1 Ne py 16700 16701 Vector 9 Occ=0.000000D+00 E= 1.314696D+00 16702 MO Center= 2.0D-16, -2.2D-17, -1.4D-16, r^2= 9.4D-01 16703 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16704 ----- ------------ --------------- ----- ------------ --------------- 16705 3 2.661746 1 Ne s 2 -1.469781 1 Ne s 16706 10 -0.566203 1 Ne dxx 13 -0.566203 1 Ne dyy 16707 15 -0.566203 1 Ne dzz 16708 16709 Vector 10 Occ=0.000000D+00 E= 2.972859D+00 16710 MO Center= 1.4D-17, 5.5D-17, 3.1D-17, r^2= 4.1D-01 16711 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16712 ----- ------------ --------------- ----- ------------ --------------- 16713 14 1.676993 1 Ne dyz 10 -0.230212 1 Ne dxx 16714 11 0.154722 1 Ne dxy 16715 16716 Vector 11 Occ=0.000000D+00 E= 2.972859D+00 16717 MO Center= -2.4D-16, -7.8D-18, -1.4D-17, r^2= 4.1D-01 16718 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16719 ----- ------------ --------------- ----- ------------ --------------- 16720 12 1.504599 1 Ne dxz 11 -0.848852 1 Ne dxy 16721 16722 Vector 12 Occ=0.000000D+00 E= 2.972859D+00 16723 MO Center= 1.3D-16, 7.2D-17, -3.3D-18, r^2= 4.1D-01 16724 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16725 ----- ------------ --------------- ----- ------------ --------------- 16726 13 -0.855298 1 Ne dyy 10 0.825165 1 Ne dxx 16727 11 0.302116 1 Ne dxy 14 0.284229 1 Ne dyz 16728 16729 Vector 13 Occ=0.000000D+00 E= 2.972859D+00 16730 MO Center= 8.6D-19, -2.7D-17, -1.1D-17, r^2= 4.1D-01 16731 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16732 ----- ------------ --------------- ----- ------------ --------------- 16733 11 1.323750 1 Ne dxy 12 0.774342 1 Ne dxz 16734 15 0.413019 1 Ne dzz 10 -0.320187 1 Ne dxx 16735 14 -0.290924 1 Ne dyz 16736 16737 Vector 14 Occ=0.000000D+00 E= 2.972859D+00 16738 MO Center= 1.4D-17, 4.1D-17, -4.3D-17, r^2= 4.1D-01 16739 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16740 ----- ------------ --------------- ----- ------------ --------------- 16741 15 0.899327 1 Ne dzz 11 -0.641814 1 Ne dxy 16742 13 -0.498674 1 Ne dyy 10 -0.400653 1 Ne dxx 16743 12 -0.364849 1 Ne dxz 16744 16745 Vector 15 Occ=0.000000D+00 E= 5.302533D+00 16746 MO Center= -1.5D-17, 1.3D-17, -8.9D-18, r^2= 5.5D-01 16747 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16748 ----- ------------ --------------- ----- ------------ --------------- 16749 3 2.616581 1 Ne s 10 -1.408481 1 Ne dxx 16750 13 -1.408481 1 Ne dyy 15 -1.408481 1 Ne dzz 16751 1 -0.439355 1 Ne s 2 0.416740 1 Ne s 16752 16753 16754 Task times cpu: 0.2s wall: 0.2s 16755 16756 16757 NWChem Input Module 16758 ------------------- 16759 16760 16761 16762 NWChem DFT Module 16763 ----------------- 16764 16765 16766 16767 16768 Summary of "ao basis" -> "ao basis" (cartesian) 16769 ------------------------------------------------------------------------------ 16770 Tag Description Shells Functions and Types 16771 ---------------- ------------------------------ ------ --------------------- 16772 Ne user specified 6 15 3s2p1d 16773 16774 16775 Caching 1-el integrals 16776 16777 General Information 16778 ------------------- 16779 SCF calculation type: DFT 16780 Wavefunction type: closed shell. 16781 No. of atoms : 1 16782 No. of electrons : 10 16783 Alpha electrons : 5 16784 Beta electrons : 5 16785 Charge : 0 16786 Spin multiplicity: 1 16787 Use of symmetry is: off; symmetry adaption is: off 16788 Maximum number of iterations: 30 16789 AO basis - number of functions: 15 16790 number of shells: 6 16791 Convergence on energy requested: 1.00D-06 16792 Convergence on density requested: 1.00D-05 16793 Convergence on gradient requested: 5.00D-04 16794 16795 XC Information 16796 -------------- 16797 Slater Exchange Functional 1.000 local 16798 VWN V Correlation Functional 1.000 local 16799 16800 Grid Information 16801 ---------------- 16802 Grid used for XC integration: medium 16803 Radial quadrature: Mura-Knowles 16804 Angular quadrature: Lebedev. 16805 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 16806 --- ---------- --------- --------- --------- 16807 Ne 0.50 49 3.0 434 16808 Grid pruning is: on 16809 Number of quadrature shells: 49 16810 Spatial weights used: Erf1 16811 16812 Convergence Information 16813 ----------------------- 16814 Convergence aids based upon iterative change in 16815 total energy or number of iterations. 16816 Levelshifting, if invoked, occurs when the 16817 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 16818 DIIS, if invoked, will attempt to extrapolate 16819 using up to (NFOCK): 10 stored Fock matrices. 16820 16821 Damping( 0%) Levelshifting(0.5) DIIS 16822 --------------- ------------------- --------------- 16823 dE on: start ASAP start 16824 dE off: 2 iters 30 iters 30 iters 16825 16826 16827 Screening Tolerance Information 16828 ------------------------------- 16829 Density screening/tol_rho: 1.00D-10 16830 AO Gaussian exp screening on grid/accAOfunc: 14 16831 CD Gaussian exp screening on grid/accCDfunc: 20 16832 XC Gaussian exp screening on grid/accXCfunc: 20 16833 Schwarz screening/accCoul: 1.00D-08 16834 16835 ================================== 16836 === Current Density Functional === 16837 ================================== 16838 16839 1.00000000 Hartree-Fock Exchange 16840 1.00000000 M08-HX Correlation (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) 16841 16842 Superposition of Atomic Density Guess 16843 ------------------------------------- 16844 16845 Sum of atomic energies: -128.50462544 16846 16847 Non-variational initial energy 16848 ------------------------------ 16849 16850 Total energy = -128.504625 16851 1-e energy = -182.542959 16852 2-e energy = 54.038334 16853 HOMO = -0.852610 16854 LUMO = 1.078259 16855 16856 Time after variat. SCF: 7.7 16857 Time prior to 1st pass: 7.7 16858 16859 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 16860 Record size in doubles = 12289 No. of grid_pts per rec = 3070 16861 Max. records in memory = 3 Max. recs in file = 253312716 16862 16863 16864 Memory utilization after 1st SCF pass: 16865 Heap Space remaining (MW): 13.07 13069003 16866 Stack Space remaining (MW): 13.11 13107024 16867 16868 convergence iter energy DeltaE RMS-Dens Diis-err time 16869 ---------------- ----- ----------------- --------- --------- --------- ------ 16870 d= 0,ls=0.0,diis 1 -128.7470629728 -1.29D+02 6.70D-03 3.57D-02 7.7 16871 d= 0,ls=0.0,diis 2 -128.7481904470 -1.13D-03 1.02D-03 6.38D-04 7.7 16872 d= 0,ls=0.0,diis 3 -128.7482248711 -3.44D-05 2.39D-04 8.34D-05 7.7 16873 d= 0,ls=0.0,diis 4 -128.7482305278 -5.66D-06 2.28D-05 1.91D-07 7.8 16874 d= 0,ls=0.0,diis 5 -128.7482305478 -2.00D-08 1.73D-06 5.89D-09 7.8 16875 16876 16877 Total DFT energy = -128.748230547754 16878 One electron energy = -182.684530484579 16879 Coulomb energy = 66.270595990607 16880 Exchange-Corr. energy = -12.334296053781 16881 Nuclear repulsion energy = 0.000000000000 16882 16883 Numeric. integr. density = 9.999999402283 16884 16885 Total iterative time = 0.1s 16886 16887 16888 16889 DFT Final Molecular Orbital Analysis 16890 ------------------------------------ 16891 16892 Vector 1 Occ=2.000000D+00 E=-3.277217D+01 16893 MO Center= 5.6D-18, 3.3D-18, 1.2D-18, r^2= 9.4D-03 16894 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16895 ----- ------------ --------------- ----- ------------ --------------- 16896 1 1.001073 1 Ne s 16897 16898 Vector 2 Occ=2.000000D+00 E=-1.996588D+00 16899 MO Center= 6.5D-18, -4.8D-17, -2.0D-17, r^2= 2.7D-01 16900 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16901 ----- ------------ --------------- ----- ------------ --------------- 16902 2 0.590168 1 Ne s 3 0.456067 1 Ne s 16903 1 -0.254414 1 Ne s 16904 16905 Vector 3 Occ=2.000000D+00 E=-8.808002D-01 16906 MO Center= 1.4D-17, 2.1D-17, 6.5D-18, r^2= 3.5D-01 16907 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16908 ----- ------------ --------------- ----- ------------ --------------- 16909 6 0.799248 1 Ne pz 9 0.320775 1 Ne pz 16910 16911 Vector 4 Occ=2.000000D+00 E=-8.808002D-01 16912 MO Center= -4.9D-17, 1.6D-17, 6.3D-17, r^2= 3.5D-01 16913 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16914 ----- ------------ --------------- ----- ------------ --------------- 16915 5 0.798554 1 Ne py 8 0.320497 1 Ne py 16916 16917 Vector 5 Occ=2.000000D+00 E=-8.808002D-01 16918 MO Center= 1.4D-17, -2.5D-17, 2.5D-17, r^2= 3.5D-01 16919 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16920 ----- ------------ --------------- ----- ------------ --------------- 16921 4 0.806095 1 Ne px 7 0.323523 1 Ne px 16922 16923 Vector 6 Occ=0.000000D+00 E= 1.079554D+00 16924 MO Center= -6.0D-17, -1.8D-17, 2.0D-18, r^2= 1.1D+00 16925 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16926 ----- ------------ --------------- ----- ------------ --------------- 16927 8 0.892886 1 Ne py 5 -0.648609 1 Ne py 16928 9 0.582724 1 Ne pz 6 -0.423302 1 Ne pz 16929 7 0.156707 1 Ne px 16930 16931 Vector 7 Occ=0.000000D+00 E= 1.079554D+00 16932 MO Center= 1.9D-16, -9.3D-17, 2.0D-16, r^2= 1.1D+00 16933 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16934 ----- ------------ --------------- ----- ------------ --------------- 16935 7 0.695560 1 Ne px 9 0.628121 1 Ne pz 16936 8 -0.532006 1 Ne py 4 -0.505268 1 Ne px 16937 6 -0.456279 1 Ne pz 5 0.386459 1 Ne py 16938 16939 Vector 8 Occ=0.000000D+00 E= 1.079554D+00 16940 MO Center= -4.7D-17, -8.1D-17, 8.5D-17, r^2= 1.1D+00 16941 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16942 ----- ------------ --------------- ----- ------------ --------------- 16943 7 0.808090 1 Ne px 9 -0.653656 1 Ne pz 16944 4 -0.587012 1 Ne px 6 0.474828 1 Ne pz 16945 8 0.284771 1 Ne py 5 -0.206863 1 Ne py 16946 16947 Vector 9 Occ=0.000000D+00 E= 1.320814D+00 16948 MO Center= -2.1D-16, 1.6D-16, -2.6D-16, r^2= 9.5D-01 16949 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16950 ----- ------------ --------------- ----- ------------ --------------- 16951 3 2.698948 1 Ne s 2 -1.457614 1 Ne s 16952 10 -0.582989 1 Ne dxx 13 -0.582989 1 Ne dyy 16953 15 -0.582989 1 Ne dzz 16954 16955 Vector 10 Occ=0.000000D+00 E= 2.974131D+00 16956 MO Center= 1.4D-16, 2.0D-16, 1.4D-16, r^2= 4.1D-01 16957 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16958 ----- ------------ --------------- ----- ------------ --------------- 16959 14 1.567523 1 Ne dyz 12 0.620917 1 Ne dxz 16960 10 -0.215895 1 Ne dxx 13 0.157741 1 Ne dyy 16961 16962 Vector 11 Occ=0.000000D+00 E= 2.974131D+00 16963 MO Center= -2.3D-18, -6.2D-19, -2.5D-18, r^2= 4.1D-01 16964 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16965 ----- ------------ --------------- ----- ------------ --------------- 16966 12 -1.194092 1 Ne dxz 11 1.116916 1 Ne dxy 16967 14 0.449765 1 Ne dyz 10 -0.203249 1 Ne dxx 16968 16969 Vector 12 Occ=0.000000D+00 E= 2.974131D+00 16970 MO Center= -5.3D-17, -6.5D-17, -5.2D-17, r^2= 4.1D-01 16971 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16972 ----- ------------ --------------- ----- ------------ --------------- 16973 11 1.087897 1 Ne dxy 12 0.707288 1 Ne dxz 16974 10 0.634786 1 Ne dxx 15 -0.480863 1 Ne dzz 16975 13 -0.153922 1 Ne dyy 16976 16977 Vector 13 Occ=0.000000D+00 E= 2.974131D+00 16978 MO Center= -1.2D-16, 1.0D-16, -1.9D-17, r^2= 4.1D-01 16979 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16980 ----- ------------ --------------- ----- ------------ --------------- 16981 13 0.915516 1 Ne dyy 10 -0.539325 1 Ne dxx 16982 14 -0.449998 1 Ne dyz 12 0.408291 1 Ne dxz 16983 15 -0.376191 1 Ne dzz 11 0.299463 1 Ne dxy 16984 16985 Vector 14 Occ=0.000000D+00 E= 2.974131D+00 16986 MO Center= 9.0D-17, -7.7D-17, -1.5D-17, r^2= 4.1D-01 16987 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16988 ----- ------------ --------------- ----- ------------ --------------- 16989 15 0.784556 1 Ne dzz 12 0.722253 1 Ne dxz 16990 11 0.686815 1 Ne dxy 10 -0.467177 1 Ne dxx 16991 14 -0.370958 1 Ne dyz 13 -0.317379 1 Ne dyy 16992 16993 Vector 15 Occ=0.000000D+00 E= 5.304288D+00 16994 MO Center= 3.8D-18, -8.1D-19, 4.5D-20, r^2= 5.4D-01 16995 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16996 ----- ------------ --------------- ----- ------------ --------------- 16997 3 2.585197 1 Ne s 10 -1.401479 1 Ne dxx 16998 13 -1.401479 1 Ne dyy 15 -1.401479 1 Ne dzz 16999 1 -0.438297 1 Ne s 2 0.435758 1 Ne s 17000 17001 17002 Task times cpu: 0.2s wall: 0.2s 17003 17004 17005 NWChem Input Module 17006 ------------------- 17007 17008 17009 17010 NWChem DFT Module 17011 ----------------- 17012 17013 17014 17015 17016 Summary of "ao basis" -> "ao basis" (cartesian) 17017 ------------------------------------------------------------------------------ 17018 Tag Description Shells Functions and Types 17019 ---------------- ------------------------------ ------ --------------------- 17020 Ne user specified 6 15 3s2p1d 17021 17022 17023 Caching 1-el integrals 17024 17025 General Information 17026 ------------------- 17027 SCF calculation type: DFT 17028 Wavefunction type: closed shell. 17029 No. of atoms : 1 17030 No. of electrons : 10 17031 Alpha electrons : 5 17032 Beta electrons : 5 17033 Charge : 0 17034 Spin multiplicity: 1 17035 Use of symmetry is: off; symmetry adaption is: off 17036 Maximum number of iterations: 30 17037 AO basis - number of functions: 15 17038 number of shells: 6 17039 Convergence on energy requested: 1.00D-06 17040 Convergence on density requested: 1.00D-05 17041 Convergence on gradient requested: 5.00D-04 17042 17043 XC Information 17044 -------------- 17045 Slater Exchange Functional 1.000 local 17046 VWN V Correlation Functional 1.000 local 17047 17048 Grid Information 17049 ---------------- 17050 Grid used for XC integration: medium 17051 Radial quadrature: Mura-Knowles 17052 Angular quadrature: Lebedev. 17053 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 17054 --- ---------- --------- --------- --------- 17055 Ne 0.50 49 3.0 434 17056 Grid pruning is: on 17057 Number of quadrature shells: 49 17058 Spatial weights used: Erf1 17059 17060 Convergence Information 17061 ----------------------- 17062 Convergence aids based upon iterative change in 17063 total energy or number of iterations. 17064 Levelshifting, if invoked, occurs when the 17065 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 17066 DIIS, if invoked, will attempt to extrapolate 17067 using up to (NFOCK): 10 stored Fock matrices. 17068 17069 Damping( 0%) Levelshifting(0.5) DIIS 17070 --------------- ------------------- --------------- 17071 dE on: start ASAP start 17072 dE off: 2 iters 30 iters 30 iters 17073 17074 17075 Screening Tolerance Information 17076 ------------------------------- 17077 Density screening/tol_rho: 1.00D-10 17078 AO Gaussian exp screening on grid/accAOfunc: 14 17079 CD Gaussian exp screening on grid/accCDfunc: 20 17080 XC Gaussian exp screening on grid/accXCfunc: 20 17081 Schwarz screening/accCoul: 1.00D-08 17082 17083 ================================== 17084 === Current Density Functional === 17085 ================================== 17086 17087 1.00000000 Hartree-Fock Exchange 17088 1.00000000 M08-SO Correlation (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) 17089 17090 Superposition of Atomic Density Guess 17091 ------------------------------------- 17092 17093 Sum of atomic energies: -128.50462544 17094 17095 Non-variational initial energy 17096 ------------------------------ 17097 17098 Total energy = -128.504625 17099 1-e energy = -182.542959 17100 2-e energy = 54.038334 17101 HOMO = -0.852610 17102 LUMO = 1.078259 17103 17104 Time after variat. SCF: 7.8 17105 Time prior to 1st pass: 7.8 17106 17107 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 17108 Record size in doubles = 12289 No. of grid_pts per rec = 3070 17109 Max. records in memory = 3 Max. recs in file = 253312716 17110 17111 17112 Memory utilization after 1st SCF pass: 17113 Heap Space remaining (MW): 13.07 13069003 17114 Stack Space remaining (MW): 13.11 13107024 17115 17116 convergence iter energy DeltaE RMS-Dens Diis-err time 17117 ---------------- ----- ----------------- --------- --------- --------- ------ 17118 d= 0,ls=0.0,diis 1 -128.7383823244 -1.29D+02 6.80D-03 2.03D-02 7.8 17119 d= 0,ls=0.0,diis 2 -128.7395499585 -1.17D-03 1.17D-03 1.42D-03 7.9 17120 d= 0,ls=0.0,diis 3 -128.7396208219 -7.09D-05 3.00D-04 1.12D-04 7.9 17121 d= 0,ls=0.0,diis 4 -128.7396291890 -8.37D-06 2.18D-06 2.30D-09 7.9 17122 d= 0,ls=0.0,diis 5 -128.7396291892 -2.18D-10 3.44D-07 1.12D-10 7.9 17123 17124 17125 Total DFT energy = -128.739629189204 17126 One electron energy = -182.752118777999 17127 Coulomb energy = 66.345600942689 17128 Exchange-Corr. energy = -12.333111353894 17129 Nuclear repulsion energy = 0.000000000000 17130 17131 Numeric. integr. density = 9.999999412565 17132 17133 Total iterative time = 0.1s 17134 17135 17136 17137 DFT Final Molecular Orbital Analysis 17138 ------------------------------------ 17139 17140 Vector 1 Occ=2.000000D+00 E=-3.271264D+01 17141 MO Center= -5.7D-18, -4.3D-19, 1.3D-18, r^2= 9.5D-03 17142 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17143 ----- ------------ --------------- ----- ------------ --------------- 17144 1 1.000450 1 Ne s 17145 17146 Vector 2 Occ=2.000000D+00 E=-2.000171D+00 17147 MO Center= 1.3D-16, -9.1D-17, -2.1D-17, r^2= 2.7D-01 17148 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17149 ----- ------------ --------------- ----- ------------ --------------- 17150 2 0.587510 1 Ne s 3 0.459435 1 Ne s 17151 1 -0.255115 1 Ne s 17152 17153 Vector 3 Occ=2.000000D+00 E=-8.897889D-01 17154 MO Center= -1.7D-17, -3.1D-17, 3.8D-17, r^2= 3.5D-01 17155 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17156 ----- ------------ --------------- ----- ------------ --------------- 17157 4 0.702542 1 Ne px 5 0.395886 1 Ne py 17158 7 0.278816 1 Ne px 8 0.157114 1 Ne py 17159 17160 Vector 4 Occ=2.000000D+00 E=-8.897889D-01 17161 MO Center= -2.7D-17, 6.6D-17, -3.4D-17, r^2= 3.5D-01 17162 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17163 ----- ------------ --------------- ----- ------------ --------------- 17164 6 0.757887 1 Ne pz 9 0.300781 1 Ne pz 17165 5 -0.279506 1 Ne py 17166 17167 Vector 5 Occ=2.000000D+00 E=-8.897889D-01 17168 MO Center= 1.4D-18, 1.0D-16, 5.7D-17, r^2= 3.5D-01 17169 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17170 ----- ------------ --------------- ----- ------------ --------------- 17171 5 0.649852 1 Ne py 4 -0.398686 1 Ne px 17172 6 0.275497 1 Ne pz 8 0.257905 1 Ne py 17173 7 -0.158226 1 Ne px 17174 17175 Vector 6 Occ=0.000000D+00 E= 1.082616D+00 17176 MO Center= 7.9D-17, -5.6D-17, 3.6D-18, r^2= 1.1D+00 17177 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17178 ----- ------------ --------------- ----- ------------ --------------- 17179 7 0.999049 1 Ne px 4 -0.723205 1 Ne px 17180 8 0.336971 1 Ne py 5 -0.243931 1 Ne py 17181 9 -0.227020 1 Ne pz 6 0.164338 1 Ne pz 17182 17183 Vector 7 Occ=0.000000D+00 E= 1.082616D+00 17184 MO Center= -4.2D-17, 4.9D-17, -7.0D-17, r^2= 1.1D+00 17185 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17186 ----- ------------ --------------- ----- ------------ --------------- 17187 9 1.052202 1 Ne pz 6 -0.761682 1 Ne pz 17188 7 0.236651 1 Ne px 4 -0.171310 1 Ne px 17189 17190 Vector 8 Occ=0.000000D+00 E= 1.082616D+00 17191 MO Center= 1.4D-16, -4.0D-16, 2.2D-17, r^2= 1.1D+00 17192 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17193 ----- ------------ --------------- ----- ------------ --------------- 17194 8 1.024492 1 Ne py 5 -0.741623 1 Ne py 17195 7 -0.330279 1 Ne px 4 0.239086 1 Ne px 17196 17197 Vector 9 Occ=0.000000D+00 E= 1.332140D+00 17198 MO Center= -1.5D-16, 3.9D-16, 9.4D-17, r^2= 9.5D-01 17199 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17200 ----- ------------ --------------- ----- ------------ --------------- 17201 3 2.693684 1 Ne s 2 -1.459359 1 Ne s 17202 10 -0.580593 1 Ne dxx 13 -0.580593 1 Ne dyy 17203 15 -0.580593 1 Ne dzz 17204 17205 Vector 10 Occ=0.000000D+00 E= 2.988921D+00 17206 MO Center= -1.1D-18, 1.8D-17, -4.0D-17, r^2= 4.1D-01 17207 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17208 ----- ------------ --------------- ----- ------------ --------------- 17209 14 1.709031 1 Ne dyz 11 0.155291 1 Ne dxy 17210 17211 Vector 11 Occ=0.000000D+00 E= 2.988921D+00 17212 MO Center= -3.9D-17, 9.4D-18, -3.8D-17, r^2= 4.1D-01 17213 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17214 ----- ------------ --------------- ----- ------------ --------------- 17215 12 1.529256 1 Ne dxz 11 -0.707052 1 Ne dxy 17216 14 0.200198 1 Ne dyz 10 0.197755 1 Ne dxx 17217 17218 Vector 12 Occ=0.000000D+00 E= 2.988921D+00 17219 MO Center= 4.5D-17, 1.3D-16, -1.6D-17, r^2= 4.1D-01 17220 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17221 ----- ------------ --------------- ----- ------------ --------------- 17222 13 -0.846478 1 Ne dyy 10 0.837137 1 Ne dxx 17223 12 -0.397490 1 Ne dxz 17224 17225 Vector 13 Occ=0.000000D+00 E= 2.988921D+00 17226 MO Center= 8.3D-17, 7.9D-17, 2.3D-17, r^2= 4.1D-01 17227 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17228 ----- ------------ --------------- ----- ------------ --------------- 17229 11 1.569670 1 Ne dxy 12 0.673840 1 Ne dxz 17230 10 0.159758 1 Ne dxx 17231 17232 Vector 14 Occ=0.000000D+00 E= 2.988921D+00 17233 MO Center= -2.8D-17, -4.7D-17, 1.0D-17, r^2= 4.1D-01 17234 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17235 ----- ------------ --------------- ----- ------------ --------------- 17236 15 0.987301 1 Ne dzz 13 -0.512033 1 Ne dyy 17237 10 -0.475268 1 Ne dxx 12 0.186367 1 Ne dxz 17238 14 -0.178100 1 Ne dyz 17239 17240 Vector 15 Occ=0.000000D+00 E= 5.344671D+00 17241 MO Center= 2.2D-17, -2.2D-17, 3.2D-18, r^2= 5.4D-01 17242 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17243 ----- ------------ --------------- ----- ------------ --------------- 17244 3 2.590094 1 Ne s 10 -1.402483 1 Ne dxx 17245 13 -1.402483 1 Ne dyy 15 -1.402483 1 Ne dzz 17246 1 -0.439349 1 Ne s 2 0.433496 1 Ne s 17247 17248 17249 Task times cpu: 0.1s wall: 0.2s 17250 17251 17252 NWChem Input Module 17253 ------------------- 17254 17255 17256 17257 NWChem DFT Module 17258 ----------------- 17259 17260 17261 17262 17263 Summary of "ao basis" -> "ao basis" (cartesian) 17264 ------------------------------------------------------------------------------ 17265 Tag Description Shells Functions and Types 17266 ---------------- ------------------------------ ------ --------------------- 17267 Ne user specified 6 15 3s2p1d 17268 17269 17270 Caching 1-el integrals 17271 17272 General Information 17273 ------------------- 17274 SCF calculation type: DFT 17275 Wavefunction type: closed shell. 17276 No. of atoms : 1 17277 No. of electrons : 10 17278 Alpha electrons : 5 17279 Beta electrons : 5 17280 Charge : 0 17281 Spin multiplicity: 1 17282 Use of symmetry is: off; symmetry adaption is: off 17283 Maximum number of iterations: 30 17284 AO basis - number of functions: 15 17285 number of shells: 6 17286 Convergence on energy requested: 1.00D-06 17287 Convergence on density requested: 1.00D-05 17288 Convergence on gradient requested: 5.00D-04 17289 17290 XC Information 17291 -------------- 17292 Slater Exchange Functional 1.000 local 17293 VWN V Correlation Functional 1.000 local 17294 17295 Grid Information 17296 ---------------- 17297 Grid used for XC integration: medium 17298 Radial quadrature: Mura-Knowles 17299 Angular quadrature: Lebedev. 17300 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 17301 --- ---------- --------- --------- --------- 17302 Ne 0.50 49 3.0 434 17303 Grid pruning is: on 17304 Number of quadrature shells: 49 17305 Spatial weights used: Erf1 17306 17307 Convergence Information 17308 ----------------------- 17309 Convergence aids based upon iterative change in 17310 total energy or number of iterations. 17311 Levelshifting, if invoked, occurs when the 17312 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 17313 DIIS, if invoked, will attempt to extrapolate 17314 using up to (NFOCK): 10 stored Fock matrices. 17315 17316 Damping( 0%) Levelshifting(0.5) DIIS 17317 --------------- ------------------- --------------- 17318 dE on: start ASAP start 17319 dE off: 2 iters 30 iters 30 iters 17320 17321 17322 Screening Tolerance Information 17323 ------------------------------- 17324 Density screening/tol_rho: 1.00D-10 17325 AO Gaussian exp screening on grid/accAOfunc: 14 17326 CD Gaussian exp screening on grid/accCDfunc: 20 17327 XC Gaussian exp screening on grid/accXCfunc: 20 17328 Schwarz screening/accCoul: 1.00D-08 17329 17330 ================================== 17331 === Current Density Functional === 17332 ================================== 17333 17334 1.00000000 Hartree-Fock Exchange 17335 1.00000000 M11 Correlation (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) 17336 17337 Superposition of Atomic Density Guess 17338 ------------------------------------- 17339 17340 Sum of atomic energies: -128.50462544 17341 17342 Non-variational initial energy 17343 ------------------------------ 17344 17345 Total energy = -128.504625 17346 1-e energy = -182.542959 17347 2-e energy = 54.038334 17348 HOMO = -0.852610 17349 LUMO = 1.078259 17350 17351 Time after variat. SCF: 8.0 17352 Time prior to 1st pass: 8.0 17353 17354 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 17355 Record size in doubles = 12289 No. of grid_pts per rec = 3070 17356 Max. records in memory = 3 Max. recs in file = 253312716 17357 17358 17359 Memory utilization after 1st SCF pass: 17360 Heap Space remaining (MW): 13.07 13069003 17361 Stack Space remaining (MW): 13.11 13107024 17362 17363 convergence iter energy DeltaE RMS-Dens Diis-err time 17364 ---------------- ----- ----------------- --------- --------- --------- ------ 17365 d= 0,ls=0.0,diis 1 -128.9037669220 -1.29D+02 3.67D-03 8.54D-03 8.0 17366 d= 0,ls=0.0,diis 2 -128.9043471875 -5.80D-04 8.55D-04 1.40D-03 8.0 17367 d= 0,ls=0.0,diis 3 -128.9044186084 -7.14D-05 1.43D-04 1.85D-05 8.0 17368 d= 0,ls=0.0,diis 4 -128.9044203664 -1.76D-06 1.15D-05 1.05D-07 8.1 17369 d= 0,ls=0.0,diis 5 -128.9044203730 -6.59D-09 6.48D-07 1.23D-10 8.1 17370 17371 17372 Total DFT energy = -128.904420373029 17373 One electron energy = -182.743246209938 17374 Coulomb energy = 66.333715948767 17375 Exchange-Corr. energy = -12.494890111858 17376 Nuclear repulsion energy = 0.000000000000 17377 17378 Numeric. integr. density = 9.999999415737 17379 17380 Total iterative time = 0.1s 17381 17382 17383 17384 DFT Final Molecular Orbital Analysis 17385 ------------------------------------ 17386 17387 Vector 1 Occ=2.000000D+00 E=-3.282401D+01 17388 MO Center= -1.6D-18, -3.6D-18, 2.3D-19, r^2= 9.5D-03 17389 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17390 ----- ------------ --------------- ----- ------------ --------------- 17391 1 1.000433 1 Ne s 17392 17393 Vector 2 Occ=2.000000D+00 E=-1.987716D+00 17394 MO Center= 3.5D-17, -2.0D-17, -2.7D-17, r^2= 2.7D-01 17395 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17396 ----- ------------ --------------- ----- ------------ --------------- 17397 2 0.578223 1 Ne s 3 0.484756 1 Ne s 17398 1 -0.256158 1 Ne s 17399 17400 Vector 3 Occ=2.000000D+00 E=-8.974337D-01 17401 MO Center= -1.5D-17, 7.6D-18, -2.2D-17, r^2= 3.5D-01 17402 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17403 ----- ------------ --------------- ----- ------------ --------------- 17404 4 0.802435 1 Ne px 7 0.317310 1 Ne px 17405 17406 Vector 4 Occ=2.000000D+00 E=-8.974337D-01 17407 MO Center= 2.0D-17, 2.4D-17, 6.5D-17, r^2= 3.5D-01 17408 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17409 ----- ------------ --------------- ----- ------------ --------------- 17410 6 0.782438 1 Ne pz 9 0.309403 1 Ne pz 17411 5 0.211787 1 Ne py 17412 17413 Vector 5 Occ=2.000000D+00 E=-8.974337D-01 17414 MO Center= -1.1D-16, 9.1D-17, -5.4D-17, r^2= 3.5D-01 17415 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17416 ----- ------------ --------------- ----- ------------ --------------- 17417 5 0.776499 1 Ne py 8 0.307054 1 Ne py 17418 6 -0.205198 1 Ne pz 17419 17420 Vector 6 Occ=0.000000D+00 E= 1.077862D+00 17421 MO Center= 1.5D-17, 2.3D-19, -4.2D-17, r^2= 1.1D+00 17422 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17423 ----- ------------ --------------- ----- ------------ --------------- 17424 8 0.841485 1 Ne py 7 0.636581 1 Ne px 17425 5 -0.608463 1 Ne py 4 -0.460301 1 Ne px 17426 9 -0.224575 1 Ne pz 6 0.162387 1 Ne pz 17427 17428 Vector 7 Occ=0.000000D+00 E= 1.077862D+00 17429 MO Center= 1.7D-16, -2.2D-16, -3.5D-16, r^2= 1.1D+00 17430 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17431 ----- ------------ --------------- ----- ------------ --------------- 17432 9 0.836233 1 Ne pz 6 -0.604665 1 Ne pz 17433 8 0.538847 1 Ne py 7 -0.417283 1 Ne px 17434 5 -0.389631 1 Ne py 4 0.301730 1 Ne px 17435 17436 Vector 8 Occ=0.000000D+00 E= 1.077862D+00 17437 MO Center= -2.5D-16, 1.3D-16, -1.9D-16, r^2= 1.1D+00 17438 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17439 ----- ------------ --------------- ----- ------------ --------------- 17440 7 0.764464 1 Ne px 9 0.643466 1 Ne pz 17441 4 -0.552771 1 Ne px 6 -0.465279 1 Ne pz 17442 8 -0.406587 1 Ne py 5 0.293996 1 Ne py 17443 17444 Vector 9 Occ=0.000000D+00 E= 1.343104D+00 17445 MO Center= -9.5D-18, 7.6D-17, 6.2D-16, r^2= 9.4D-01 17446 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17447 ----- ------------ --------------- ----- ------------ --------------- 17448 3 2.663735 1 Ne s 2 -1.467822 1 Ne s 17449 10 -0.566358 1 Ne dxx 13 -0.566358 1 Ne dyy 17450 15 -0.566358 1 Ne dzz 17451 17452 Vector 10 Occ=0.000000D+00 E= 2.986984D+00 17453 MO Center= -4.4D-18, -2.7D-17, 4.1D-19, r^2= 4.1D-01 17454 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17455 ----- ------------ --------------- ----- ------------ --------------- 17456 14 -0.987358 1 Ne dyz 12 0.962742 1 Ne dxz 17457 11 -0.775878 1 Ne dxy 10 -0.367669 1 Ne dxx 17458 13 0.334436 1 Ne dyy 17459 17460 Vector 11 Occ=0.000000D+00 E= 2.986984D+00 17461 MO Center= -9.7D-18, 9.4D-17, 4.5D-17, r^2= 4.1D-01 17462 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17463 ----- ------------ --------------- ----- ------------ --------------- 17464 12 0.740763 1 Ne dxz 13 -0.724145 1 Ne dyy 17465 10 0.676330 1 Ne dxx 14 -0.575266 1 Ne dyz 17466 11 0.390065 1 Ne dxy 17467 17468 Vector 12 Occ=0.000000D+00 E= 2.986984D+00 17469 MO Center= 1.0D-16, 7.5D-17, 2.3D-17, r^2= 4.1D-01 17470 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17471 ----- ------------ --------------- ----- ------------ --------------- 17472 12 1.224119 1 Ne dxz 14 1.032957 1 Ne dyz 17473 11 0.542722 1 Ne dxy 13 0.188093 1 Ne dyy 17474 10 -0.186037 1 Ne dxx 17475 17476 Vector 13 Occ=0.000000D+00 E= 2.986984D+00 17477 MO Center= 8.1D-17, -2.2D-17, 3.2D-18, r^2= 4.1D-01 17478 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17479 ----- ------------ --------------- ----- ------------ --------------- 17480 11 1.360986 1 Ne dxy 14 -0.783956 1 Ne dyz 17481 13 0.414653 1 Ne dyy 15 -0.219142 1 Ne dzz 17482 10 -0.195511 1 Ne dxx 17483 17484 Vector 14 Occ=0.000000D+00 E= 2.986984D+00 17485 MO Center= -2.5D-17, 1.1D-17, -5.7D-17, r^2= 4.1D-01 17486 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17487 ----- ------------ --------------- ----- ------------ --------------- 17488 15 0.973952 1 Ne dzz 10 -0.578414 1 Ne dxx 17489 13 -0.395537 1 Ne dyy 11 0.314696 1 Ne dxy 17490 17491 Vector 15 Occ=0.000000D+00 E= 5.289850D+00 17492 MO Center= -5.5D-18, -6.4D-18, 1.5D-17, r^2= 5.5D-01 17493 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17494 ----- ------------ --------------- ----- ------------ --------------- 17495 3 2.616320 1 Ne s 10 -1.408394 1 Ne dxx 17496 13 -1.408394 1 Ne dyy 15 -1.408394 1 Ne dzz 17497 1 -0.438880 1 Ne s 2 0.417097 1 Ne s 17498 17499 17500 Task times cpu: 0.2s wall: 0.2s 17501 17502 17503 NWChem Input Module 17504 ------------------- 17505 17506 17507 17508 NWChem DFT Module 17509 ----------------- 17510 17511 17512 17513 17514 Summary of "ao basis" -> "ao basis" (cartesian) 17515 ------------------------------------------------------------------------------ 17516 Tag Description Shells Functions and Types 17517 ---------------- ------------------------------ ------ --------------------- 17518 Ne user specified 6 15 3s2p1d 17519 17520 17521 Caching 1-el integrals 17522 17523 General Information 17524 ------------------- 17525 SCF calculation type: DFT 17526 Wavefunction type: closed shell. 17527 No. of atoms : 1 17528 No. of electrons : 10 17529 Alpha electrons : 5 17530 Beta electrons : 5 17531 Charge : 0 17532 Spin multiplicity: 1 17533 Use of symmetry is: off; symmetry adaption is: off 17534 Maximum number of iterations: 30 17535 AO basis - number of functions: 15 17536 number of shells: 6 17537 Convergence on energy requested: 1.00D-06 17538 Convergence on density requested: 1.00D-05 17539 Convergence on gradient requested: 5.00D-04 17540 17541 XC Information 17542 -------------- 17543 Slater Exchange Functional 1.000 local 17544 VWN V Correlation Functional 1.000 local 17545 17546 Grid Information 17547 ---------------- 17548 Grid used for XC integration: medium 17549 Radial quadrature: Mura-Knowles 17550 Angular quadrature: Lebedev. 17551 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 17552 --- ---------- --------- --------- --------- 17553 Ne 0.50 49 3.0 434 17554 Grid pruning is: on 17555 Number of quadrature shells: 49 17556 Spatial weights used: Erf1 17557 17558 Convergence Information 17559 ----------------------- 17560 Convergence aids based upon iterative change in 17561 total energy or number of iterations. 17562 Levelshifting, if invoked, occurs when the 17563 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 17564 DIIS, if invoked, will attempt to extrapolate 17565 using up to (NFOCK): 10 stored Fock matrices. 17566 17567 Damping( 0%) Levelshifting(0.5) DIIS 17568 --------------- ------------------- --------------- 17569 dE on: start ASAP start 17570 dE off: 2 iters 30 iters 30 iters 17571 17572 17573 Screening Tolerance Information 17574 ------------------------------- 17575 Density screening/tol_rho: 1.00D-10 17576 AO Gaussian exp screening on grid/accAOfunc: 14 17577 CD Gaussian exp screening on grid/accCDfunc: 20 17578 XC Gaussian exp screening on grid/accXCfunc: 20 17579 Schwarz screening/accCoul: 1.00D-08 17580 17581 ================================== 17582 === Current Density Functional === 17583 ================================== 17584 17585 1.00000000 Hartree-Fock Exchange 17586 1.00000000 M11-L Correlation (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) 17587 17588 Superposition of Atomic Density Guess 17589 ------------------------------------- 17590 17591 Sum of atomic energies: -128.50462544 17592 17593 Non-variational initial energy 17594 ------------------------------ 17595 17596 Total energy = -128.504625 17597 1-e energy = -182.542959 17598 2-e energy = 54.038334 17599 HOMO = -0.852610 17600 LUMO = 1.078259 17601 17602 Time after variat. SCF: 8.1 17603 Time prior to 1st pass: 8.1 17604 17605 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 17606 Record size in doubles = 12289 No. of grid_pts per rec = 3070 17607 Max. records in memory = 3 Max. recs in file = 253312716 17608 17609 17610 Memory utilization after 1st SCF pass: 17611 Heap Space remaining (MW): 13.07 13069003 17612 Stack Space remaining (MW): 13.11 13107024 17613 17614 convergence iter energy DeltaE RMS-Dens Diis-err time 17615 ---------------- ----- ----------------- --------- --------- --------- ------ 17616 d= 0,ls=0.0,diis 1 -128.4513981512 -1.28D+02 9.69D-03 5.99D-02 8.1 17617 d= 0,ls=0.0,diis 2 -128.4540030027 -2.60D-03 1.44D-03 1.65D-03 8.2 17618 d= 0,ls=0.0,diis 3 -128.4540657191 -6.27D-05 2.65D-04 9.63D-05 8.2 17619 d= 0,ls=0.0,diis 4 -128.4540726252 -6.91D-06 1.21D-05 2.80D-07 8.2 17620 d= 0,ls=0.0,diis 5 -128.4540726389 -1.36D-08 8.62D-08 1.21D-11 8.2 17621 17622 17623 Total DFT energy = -128.454072638856 17624 One electron energy = -182.778394639258 17625 Coulomb energy = 66.378700245647 17626 Exchange-Corr. energy = -12.054378245245 17627 Nuclear repulsion energy = 0.000000000000 17628 17629 Numeric. integr. density = 9.999999416826 17630 17631 Total iterative time = 0.1s 17632 17633 17634 17635 DFT Final Molecular Orbital Analysis 17636 ------------------------------------ 17637 17638 Vector 1 Occ=2.000000D+00 E=-3.276664D+01 17639 MO Center= -2.1D-18, 2.2D-18, -1.4D-19, r^2= 9.4D-03 17640 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17641 ----- ------------ --------------- ----- ------------ --------------- 17642 1 1.000858 1 Ne s 17643 17644 Vector 2 Occ=2.000000D+00 E=-2.042026D+00 17645 MO Center= 4.1D-17, -3.6D-17, 4.3D-17, r^2= 2.7D-01 17646 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17647 ----- ------------ --------------- ----- ------------ --------------- 17648 2 0.589618 1 Ne s 3 0.440289 1 Ne s 17649 1 -0.252717 1 Ne s 17650 17651 Vector 3 Occ=2.000000D+00 E=-8.928967D-01 17652 MO Center= 1.0D-17, -2.2D-17, -2.6D-18, r^2= 3.5D-01 17653 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17654 ----- ------------ --------------- ----- ------------ --------------- 17655 5 0.590443 1 Ne py 6 0.549172 1 Ne pz 17656 8 0.233252 1 Ne py 9 0.216948 1 Ne pz 17657 17658 Vector 4 Occ=2.000000D+00 E=-8.928967D-01 17659 MO Center= 6.9D-17, -5.9D-17, 4.2D-17, r^2= 3.5D-01 17660 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17661 ----- ------------ --------------- ----- ------------ --------------- 17662 5 0.501892 1 Ne py 6 -0.467754 1 Ne pz 17663 4 0.433377 1 Ne px 8 0.198270 1 Ne py 17664 9 -0.184784 1 Ne pz 7 0.171204 1 Ne px 17665 17666 Vector 5 Occ=2.000000D+00 E=-8.928967D-01 17667 MO Center= -9.0D-18, 2.0D-17, -2.8D-17, r^2= 3.5D-01 17668 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17669 ----- ------------ --------------- ----- ------------ --------------- 17670 4 0.679999 1 Ne px 6 0.371646 1 Ne pz 17671 7 0.268630 1 Ne px 5 -0.240802 1 Ne py 17672 17673 Vector 6 Occ=0.000000D+00 E= 1.138456D+00 17674 MO Center= -5.9D-17, -3.2D-17, -9.2D-18, r^2= 1.1D+00 17675 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17676 ----- ------------ --------------- ----- ------------ --------------- 17677 9 0.865466 1 Ne pz 6 -0.625613 1 Ne pz 17678 7 -0.485728 1 Ne px 8 -0.423039 1 Ne py 17679 4 0.351115 1 Ne px 5 0.305800 1 Ne py 17680 17681 Vector 7 Occ=0.000000D+00 E= 1.138456D+00 17682 MO Center= -5.9D-17, -1.9D-17, 1.3D-17, r^2= 1.1D+00 17683 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17684 ----- ------------ --------------- ----- ------------ --------------- 17685 7 0.962487 1 Ne px 4 -0.695746 1 Ne px 17686 9 0.416264 1 Ne pz 6 -0.300902 1 Ne pz 17687 8 -0.253509 1 Ne py 5 0.183252 1 Ne py 17688 17689 Vector 8 Occ=0.000000D+00 E= 1.138456D+00 17690 MO Center= 1.8D-17, 4.2D-16, 2.7D-16, r^2= 1.1D+00 17691 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17692 ----- ------------ --------------- ----- ------------ --------------- 17693 8 0.959529 1 Ne py 5 -0.693608 1 Ne py 17694 9 0.491546 1 Ne pz 6 -0.355321 1 Ne pz 17695 17696 Vector 9 Occ=0.000000D+00 E= 1.382418D+00 17697 MO Center= 6.9D-18, -4.2D-16, -2.4D-16, r^2= 9.5D-01 17698 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17699 ----- ------------ --------------- ----- ------------ --------------- 17700 3 2.691948 1 Ne s 2 -1.458223 1 Ne s 17701 10 -0.578903 1 Ne dxx 13 -0.578903 1 Ne dyy 17702 15 -0.578903 1 Ne dzz 17703 17704 Vector 10 Occ=0.000000D+00 E= 3.015222D+00 17705 MO Center= 1.5D-16, -2.0D-17, -8.8D-17, r^2= 4.1D-01 17706 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17707 ----- ------------ --------------- ----- ------------ --------------- 17708 14 1.533465 1 Ne dyz 10 0.365532 1 Ne dxx 17709 11 0.361710 1 Ne dxy 13 -0.347379 1 Ne dyy 17710 17711 Vector 11 Occ=0.000000D+00 E= 3.015222D+00 17712 MO Center= 1.4D-17, -3.5D-17, -3.8D-18, r^2= 4.1D-01 17713 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17714 ----- ------------ --------------- ----- ------------ --------------- 17715 11 1.317788 1 Ne dxy 12 -0.583457 1 Ne dxz 17716 13 0.479602 1 Ne dyy 10 -0.476059 1 Ne dxx 17717 17718 Vector 12 Occ=0.000000D+00 E= 3.015222D+00 17719 MO Center= 5.8D-17, -1.3D-17, -6.5D-17, r^2= 4.1D-01 17720 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17721 ----- ------------ --------------- ----- ------------ --------------- 17722 12 0.986129 1 Ne dxz 14 0.699710 1 Ne dyz 17723 10 -0.621848 1 Ne dxx 13 0.522940 1 Ne dyy 17724 11 -0.445046 1 Ne dxy 17725 17726 Vector 13 Occ=0.000000D+00 E= 3.015222D+00 17727 MO Center= 7.9D-18, -9.3D-17, -1.4D-16, r^2= 4.1D-01 17728 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17729 ----- ------------ --------------- ----- ------------ --------------- 17730 12 1.253098 1 Ne dxz 11 0.892971 1 Ne dxy 17731 10 0.380846 1 Ne dxx 14 -0.349054 1 Ne dyz 17732 15 -0.327699 1 Ne dzz 17733 17734 Vector 14 Occ=0.000000D+00 E= 3.015222D+00 17735 MO Center= 2.1D-17, -1.5D-17, 3.2D-17, r^2= 4.1D-01 17736 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17737 ----- ------------ --------------- ----- ------------ --------------- 17738 15 0.939409 1 Ne dzz 13 -0.610752 1 Ne dyy 17739 11 0.370318 1 Ne dxy 10 -0.328656 1 Ne dxx 17740 12 0.329323 1 Ne dxz 14 -0.165428 1 Ne dyz 17741 17742 Vector 15 Occ=0.000000D+00 E= 5.386041D+00 17743 MO Center= -2.7D-18, -1.4D-19, -1.2D-17, r^2= 5.4D-01 17744 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17745 ----- ------------ --------------- ----- ------------ --------------- 17746 3 2.595214 1 Ne s 10 -1.403027 1 Ne dxx 17747 13 -1.403027 1 Ne dyy 15 -1.403027 1 Ne dzz 17748 1 -0.439794 1 Ne s 2 0.434460 1 Ne s 17749 17750 17751 Task times cpu: 0.2s wall: 0.2s 17752 17753 17754 NWChem Input Module 17755 ------------------- 17756 17757 17758 17759 NWChem DFT Module 17760 ----------------- 17761 17762 17763 17764 17765 Summary of "ao basis" -> "ao basis" (cartesian) 17766 ------------------------------------------------------------------------------ 17767 Tag Description Shells Functions and Types 17768 ---------------- ------------------------------ ------ --------------------- 17769 Ne user specified 6 15 3s2p1d 17770 17771 17772 Caching 1-el integrals 17773 17774 General Information 17775 ------------------- 17776 SCF calculation type: DFT 17777 Wavefunction type: closed shell. 17778 No. of atoms : 1 17779 No. of electrons : 10 17780 Alpha electrons : 5 17781 Beta electrons : 5 17782 Charge : 0 17783 Spin multiplicity: 1 17784 Use of symmetry is: off; symmetry adaption is: off 17785 Maximum number of iterations: 30 17786 AO basis - number of functions: 15 17787 number of shells: 6 17788 Convergence on energy requested: 1.00D-06 17789 Convergence on density requested: 1.00D-05 17790 Convergence on gradient requested: 5.00D-04 17791 17792 XC Information 17793 -------------- 17794 Slater Exchange Functional 1.000 local 17795 VWN V Correlation Functional 1.000 local 17796 17797 Grid Information 17798 ---------------- 17799 Grid used for XC integration: medium 17800 Radial quadrature: Mura-Knowles 17801 Angular quadrature: Lebedev. 17802 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 17803 --- ---------- --------- --------- --------- 17804 Ne 0.50 49 3.0 434 17805 Grid pruning is: on 17806 Number of quadrature shells: 49 17807 Spatial weights used: Erf1 17808 17809 Convergence Information 17810 ----------------------- 17811 Convergence aids based upon iterative change in 17812 total energy or number of iterations. 17813 Levelshifting, if invoked, occurs when the 17814 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 17815 DIIS, if invoked, will attempt to extrapolate 17816 using up to (NFOCK): 10 stored Fock matrices. 17817 17818 Damping( 0%) Levelshifting(0.5) DIIS 17819 --------------- ------------------- --------------- 17820 dE on: start ASAP start 17821 dE off: 2 iters 30 iters 30 iters 17822 17823 17824 Screening Tolerance Information 17825 ------------------------------- 17826 Density screening/tol_rho: 1.00D-10 17827 AO Gaussian exp screening on grid/accAOfunc: 14 17828 CD Gaussian exp screening on grid/accCDfunc: 20 17829 XC Gaussian exp screening on grid/accXCfunc: 20 17830 Schwarz screening/accCoul: 1.00D-08 17831 17832 ================================== 17833 === Current Density Functional === 17834 ================================== 17835 17836 1.00000000 Hartree-Fock Exchange 17837 1.00000000 B95 Correlation (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.4708298) 17838 17839 Superposition of Atomic Density Guess 17840 ------------------------------------- 17841 17842 Sum of atomic energies: -128.50462544 17843 17844 Non-variational initial energy 17845 ------------------------------ 17846 17847 Total energy = -128.504625 17848 1-e energy = -182.542959 17849 2-e energy = 54.038334 17850 HOMO = -0.852610 17851 LUMO = 1.078259 17852 17853 Time after variat. SCF: 8.3 17854 Time prior to 1st pass: 8.3 17855 17856 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 17857 Record size in doubles = 12289 No. of grid_pts per rec = 3070 17858 Max. records in memory = 3 Max. recs in file = 253312716 17859 17860 17861 Memory utilization after 1st SCF pass: 17862 Heap Space remaining (MW): 13.07 13069003 17863 Stack Space remaining (MW): 13.11 13107024 17864 17865 convergence iter energy DeltaE RMS-Dens Diis-err time 17866 ---------------- ----- ----------------- --------- --------- --------- ------ 17867 d= 0,ls=0.0,diis 1 -128.8951625409 -1.29D+02 2.69D-03 4.31D-03 8.3 17868 d= 0,ls=0.0,diis 2 -128.8954110963 -2.49D-04 7.30D-04 9.25D-04 8.3 17869 d= 0,ls=0.0,diis 3 -128.8954711773 -6.01D-05 5.32D-05 1.64D-06 8.3 17870 d= 0,ls=0.0,diis 4 -128.8954712872 -1.10D-07 1.79D-06 7.23D-09 8.4 17871 17872 17873 Total DFT energy = -128.895471287236 17874 One electron energy = -182.700796328817 17875 Coulomb energy = 66.285290751984 17876 Exchange-Corr. energy = -12.479965710404 17877 Nuclear repulsion energy = 0.000000000000 17878 17879 Numeric. integr. density = 9.999999407665 17880 17881 Total iterative time = 0.1s 17882 17883 17884 17885 DFT Final Molecular Orbital Analysis 17886 ------------------------------------ 17887 17888 Vector 1 Occ=2.000000D+00 E=-3.275637D+01 17889 MO Center= -8.1D-19, -2.2D-18, -2.8D-19, r^2= 9.5D-03 17890 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17891 ----- ------------ --------------- ----- ------------ --------------- 17892 1 1.000460 1 Ne s 17893 17894 Vector 2 Occ=2.000000D+00 E=-1.963595D+00 17895 MO Center= 4.0D-18, -1.6D-17, -3.0D-17, r^2= 2.7D-01 17896 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17897 ----- ------------ --------------- ----- ------------ --------------- 17898 2 0.580936 1 Ne s 3 0.487887 1 Ne s 17899 1 -0.257056 1 Ne s 17900 17901 Vector 3 Occ=2.000000D+00 E=-8.864720D-01 17902 MO Center= 4.9D-17, -8.7D-18, 1.4D-17, r^2= 3.5D-01 17903 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17904 ----- ------------ --------------- ----- ------------ --------------- 17905 6 0.758360 1 Ne pz 9 0.302547 1 Ne pz 17906 4 -0.205649 1 Ne px 5 0.195495 1 Ne py 17907 17908 Vector 4 Occ=2.000000D+00 E=-8.864720D-01 17909 MO Center= 6.8D-17, -1.7D-17, 3.8D-17, r^2= 3.5D-01 17910 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17911 ----- ------------ --------------- ----- ------------ --------------- 17912 4 0.783153 1 Ne px 7 0.312438 1 Ne px 17913 6 0.199270 1 Ne pz 17914 17915 Vector 5 Occ=2.000000D+00 E=-8.864720D-01 17916 MO Center= -6.6D-17, 1.7D-18, -3.0D-17, r^2= 3.5D-01 17917 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17918 ----- ------------ --------------- ----- ------------ --------------- 17919 5 0.784104 1 Ne py 8 0.312817 1 Ne py 17920 6 -0.201993 1 Ne pz 17921 17922 Vector 6 Occ=0.000000D+00 E= 1.052728D+00 17923 MO Center= -1.3D-16, 5.3D-17, -1.4D-16, r^2= 1.1D+00 17924 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17925 ----- ------------ --------------- ----- ------------ --------------- 17926 9 0.753355 1 Ne pz 7 0.689226 1 Ne px 17927 6 -0.546234 1 Ne pz 4 -0.499736 1 Ne px 17928 8 -0.346073 1 Ne py 5 0.250926 1 Ne py 17929 17930 Vector 7 Occ=0.000000D+00 E= 1.052728D+00 17931 MO Center= 1.1D-16, 7.2D-17, -6.5D-17, r^2= 1.1D+00 17932 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17933 ----- ------------ --------------- ----- ------------ --------------- 17934 7 0.775708 1 Ne px 8 0.614915 1 Ne py 17935 4 -0.562441 1 Ne px 5 -0.445855 1 Ne py 17936 9 -0.427200 1 Ne pz 6 0.309749 1 Ne pz 17937 17938 Vector 8 Occ=0.000000D+00 E= 1.052728D+00 17939 MO Center= 1.0D-16, -3.0D-16, -2.1D-16, r^2= 1.1D+00 17940 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17941 ----- ------------ --------------- ----- ------------ --------------- 17942 8 0.815142 1 Ne py 9 0.642105 1 Ne pz 17943 5 -0.591033 1 Ne py 6 -0.465570 1 Ne pz 17944 7 -0.292552 1 Ne px 4 0.212120 1 Ne px 17945 17946 Vector 9 Occ=0.000000D+00 E= 1.306721D+00 17947 MO Center= -7.5D-17, 1.2D-16, 5.1D-16, r^2= 9.4D-01 17948 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17949 ----- ------------ --------------- ----- ------------ --------------- 17950 3 2.679220 1 Ne s 2 -1.464742 1 Ne s 17951 10 -0.574389 1 Ne dxx 13 -0.574389 1 Ne dyy 17952 15 -0.574389 1 Ne dzz 17953 17954 Vector 10 Occ=0.000000D+00 E= 2.982593D+00 17955 MO Center= -2.9D-17, 1.1D-16, -2.4D-17, r^2= 4.1D-01 17956 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17957 ----- ------------ --------------- ----- ------------ --------------- 17958 14 1.490734 1 Ne dyz 11 0.813403 1 Ne dxy 17959 12 -0.248098 1 Ne dxz 17960 17961 Vector 11 Occ=0.000000D+00 E= 2.982593D+00 17962 MO Center= -1.2D-16, -1.2D-17, 5.6D-17, r^2= 4.1D-01 17963 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17964 ----- ------------ --------------- ----- ------------ --------------- 17965 11 1.215527 1 Ne dxy 12 0.928563 1 Ne dxz 17966 14 -0.587580 1 Ne dyz 13 0.322737 1 Ne dyy 17967 15 -0.186558 1 Ne dzz 17968 17969 Vector 12 Occ=0.000000D+00 E= 2.982593D+00 17970 MO Center= -3.6D-17, 3.6D-17, 1.2D-17, r^2= 4.1D-01 17971 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17972 ----- ------------ --------------- ----- ------------ --------------- 17973 12 -0.884988 1 Ne dxz 11 0.875867 1 Ne dxy 17974 10 0.560524 1 Ne dxx 13 -0.555072 1 Ne dyy 17975 14 -0.452778 1 Ne dyz 17976 17977 Vector 13 Occ=0.000000D+00 E= 2.982593D+00 17978 MO Center= 5.6D-17, 9.0D-18, 7.5D-17, r^2= 4.1D-01 17979 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17980 ----- ------------ --------------- ----- ------------ --------------- 17981 12 1.126898 1 Ne dxz 13 -0.614724 1 Ne dyy 17982 10 0.602396 1 Ne dxx 14 0.468689 1 Ne dyz 17983 11 -0.169100 1 Ne dxy 17984 17985 Vector 14 Occ=0.000000D+00 E= 2.982593D+00 17986 MO Center= -4.3D-17, 4.7D-17, -6.2D-17, r^2= 4.1D-01 17987 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17988 ----- ------------ --------------- ----- ------------ --------------- 17989 15 0.982129 1 Ne dzz 10 -0.541651 1 Ne dxx 17990 13 -0.440477 1 Ne dyy 11 0.255212 1 Ne dxy 17991 12 0.152037 1 Ne dxz 17992 17993 Vector 15 Occ=0.000000D+00 E= 5.301898D+00 17994 MO Center= 3.3D-18, -5.4D-18, 1.2D-17, r^2= 5.4D-01 17995 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17996 ----- ------------ --------------- ----- ------------ --------------- 17997 3 2.599875 1 Ne s 10 -1.405164 1 Ne dxx 17998 13 -1.405164 1 Ne dyy 15 -1.405164 1 Ne dzz 17999 1 -0.438259 1 Ne s 2 0.424097 1 Ne s 18000 18001 18002 Task times cpu: 0.1s wall: 0.1s 18003 18004 18005 NWChem Input Module 18006 ------------------- 18007 18008 18009 18010 NWChem DFT Module 18011 ----------------- 18012 18013 18014 18015 18016 Summary of "ao basis" -> "ao basis" (cartesian) 18017 ------------------------------------------------------------------------------ 18018 Tag Description Shells Functions and Types 18019 ---------------- ------------------------------ ------ --------------------- 18020 Ne user specified 6 15 3s2p1d 18021 18022 18023 Caching 1-el integrals 18024 18025 General Information 18026 ------------------- 18027 SCF calculation type: DFT 18028 Wavefunction type: closed shell. 18029 No. of atoms : 1 18030 No. of electrons : 10 18031 Alpha electrons : 5 18032 Beta electrons : 5 18033 Charge : 0 18034 Spin multiplicity: 1 18035 Use of symmetry is: off; symmetry adaption is: off 18036 Maximum number of iterations: 30 18037 AO basis - number of functions: 15 18038 number of shells: 6 18039 Convergence on energy requested: 1.00D-06 18040 Convergence on density requested: 1.00D-05 18041 Convergence on gradient requested: 5.00D-04 18042 18043 XC Information 18044 -------------- 18045 Slater Exchange Functional 1.000 local 18046 VWN V Correlation Functional 1.000 local 18047 18048 Grid Information 18049 ---------------- 18050 Grid used for XC integration: medium 18051 Radial quadrature: Mura-Knowles 18052 Angular quadrature: Lebedev. 18053 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 18054 --- ---------- --------- --------- --------- 18055 Ne 0.50 49 3.0 434 18056 Grid pruning is: on 18057 Number of quadrature shells: 49 18058 Spatial weights used: Erf1 18059 18060 Convergence Information 18061 ----------------------- 18062 Convergence aids based upon iterative change in 18063 total energy or number of iterations. 18064 Levelshifting, if invoked, occurs when the 18065 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 18066 DIIS, if invoked, will attempt to extrapolate 18067 using up to (NFOCK): 10 stored Fock matrices. 18068 18069 Damping( 0%) Levelshifting(0.5) DIIS 18070 --------------- ------------------- --------------- 18071 dE on: start ASAP start 18072 dE off: 2 iters 30 iters 30 iters 18073 18074 18075 Screening Tolerance Information 18076 ------------------------------- 18077 Density screening/tol_rho: 1.00D-10 18078 AO Gaussian exp screening on grid/accAOfunc: 14 18079 CD Gaussian exp screening on grid/accCDfunc: 20 18080 XC Gaussian exp screening on grid/accXCfunc: 20 18081 Schwarz screening/accCoul: 1.00D-08 18082 18083 ================================== 18084 === Current Density Functional === 18085 ================================== 18086 18087 1.00000000 Hartree-Fock Exchange 18088 1.00000000 PW6B95 Correlation (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) 18089 18090 Superposition of Atomic Density Guess 18091 ------------------------------------- 18092 18093 Sum of atomic energies: -128.50462544 18094 18095 Non-variational initial energy 18096 ------------------------------ 18097 18098 Total energy = -128.504625 18099 1-e energy = -182.542959 18100 2-e energy = 54.038334 18101 HOMO = -0.852610 18102 LUMO = 1.078259 18103 18104 Time after variat. SCF: 8.4 18105 Time prior to 1st pass: 8.4 18106 18107 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 18108 Record size in doubles = 12289 No. of grid_pts per rec = 3070 18109 Max. records in memory = 3 Max. recs in file = 253312716 18110 18111 18112 Memory utilization after 1st SCF pass: 18113 Heap Space remaining (MW): 13.07 13069003 18114 Stack Space remaining (MW): 13.11 13107024 18115 18116 convergence iter energy DeltaE RMS-Dens Diis-err time 18117 ---------------- ----- ----------------- --------- --------- --------- ------ 18118 d= 0,ls=0.0,diis 1 -128.9044433824 -1.29D+02 2.68D-03 4.32D-03 8.4 18119 d= 0,ls=0.0,diis 2 -128.9046908835 -2.48D-04 7.32D-04 9.29D-04 8.5 18120 d= 0,ls=0.0,diis 3 -128.9047513237 -6.04D-05 5.21D-05 1.58D-06 8.5 18121 d= 0,ls=0.0,diis 4 -128.9047514290 -1.05D-07 1.78D-06 7.36D-09 8.5 18122 18123 18124 Total DFT energy = -128.904751428958 18125 One electron energy = -182.700924280385 18126 Coulomb energy = 66.285449055967 18127 Exchange-Corr. energy = -12.489276204539 18128 Nuclear repulsion energy = 0.000000000000 18129 18130 Numeric. integr. density = 9.999999407662 18131 18132 Total iterative time = 0.1s 18133 18134 18135 18136 DFT Final Molecular Orbital Analysis 18137 ------------------------------------ 18138 18139 Vector 1 Occ=2.000000D+00 E=-3.275761D+01 18140 MO Center= -5.0D-19, -9.9D-18, 8.8D-19, r^2= 9.5D-03 18141 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18142 ----- ------------ --------------- ----- ------------ --------------- 18143 1 1.000463 1 Ne s 18144 18145 Vector 2 Occ=2.000000D+00 E=-1.963916D+00 18146 MO Center= -9.3D-18, 8.7D-17, -6.0D-17, r^2= 2.7D-01 18147 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18148 ----- ------------ --------------- ----- ------------ --------------- 18149 2 0.580928 1 Ne s 3 0.488022 1 Ne s 18150 1 -0.257067 1 Ne s 18151 18152 Vector 3 Occ=2.000000D+00 E=-8.870286D-01 18153 MO Center= -1.6D-17, -4.3D-17, 8.9D-17, r^2= 3.5D-01 18154 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18155 ----- ------------ --------------- ----- ------------ --------------- 18156 6 0.780158 1 Ne pz 9 0.311244 1 Ne pz 18157 5 -0.199783 1 Ne py 18158 18159 Vector 4 Occ=2.000000D+00 E=-8.870286D-01 18160 MO Center= -1.4D-17, -7.4D-17, -1.3D-17, r^2= 3.5D-01 18161 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18162 ----- ------------ --------------- ----- ------------ --------------- 18163 5 0.748401 1 Ne py 8 0.298575 1 Ne py 18164 4 -0.262326 1 Ne px 6 0.163400 1 Ne pz 18165 18166 Vector 5 Occ=2.000000D+00 E=-8.870286D-01 18167 MO Center= 2.4D-17, 5.8D-17, -7.9D-18, r^2= 3.5D-01 18168 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18169 ----- ------------ --------------- ----- ------------ --------------- 18170 4 0.761410 1 Ne px 7 0.303765 1 Ne px 18171 5 0.235800 1 Ne py 18172 18173 Vector 6 Occ=0.000000D+00 E= 1.051690D+00 18174 MO Center= -1.2D-16, 3.0D-16, -8.5D-17, r^2= 1.1D+00 18175 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18176 ----- ------------ --------------- ----- ------------ --------------- 18177 8 0.987214 1 Ne py 5 -0.715798 1 Ne py 18178 7 -0.332191 1 Ne px 9 -0.278209 1 Ne pz 18179 4 0.240861 1 Ne px 6 0.201721 1 Ne pz 18180 18181 Vector 7 Occ=0.000000D+00 E= 1.051690D+00 18182 MO Center= -5.3D-17, 2.2D-17, -4.9D-18, r^2= 1.1D+00 18183 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18184 ----- ------------ --------------- ----- ------------ --------------- 18185 7 1.024347 1 Ne px 4 -0.742722 1 Ne px 18186 8 0.334154 1 Ne py 5 -0.242285 1 Ne py 18187 18188 Vector 8 Occ=0.000000D+00 E= 1.051690D+00 18189 MO Center= -2.7D-18, -5.6D-17, -3.0D-16, r^2= 1.1D+00 18190 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18191 ----- ------------ --------------- ----- ------------ --------------- 18192 9 1.040935 1 Ne pz 6 -0.754749 1 Ne pz 18193 8 0.275848 1 Ne py 5 -0.200009 1 Ne py 18194 18195 Vector 9 Occ=0.000000D+00 E= 1.305765D+00 18196 MO Center= 7.0D-17, -2.0D-16, 4.5D-16, r^2= 9.4D-01 18197 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18198 ----- ------------ --------------- ----- ------------ --------------- 18199 3 2.679312 1 Ne s 2 -1.464735 1 Ne s 18200 10 -0.574443 1 Ne dxx 13 -0.574443 1 Ne dyy 18201 15 -0.574443 1 Ne dzz 18202 18203 Vector 10 Occ=0.000000D+00 E= 2.981924D+00 18204 MO Center= -1.1D-17, -1.4D-16, -7.3D-17, r^2= 4.1D-01 18205 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18206 ----- ------------ --------------- ----- ------------ --------------- 18207 14 1.506541 1 Ne dyz 11 0.695790 1 Ne dxy 18208 12 -0.274031 1 Ne dxz 10 -0.221621 1 Ne dxx 18209 13 0.187899 1 Ne dyy 18210 18211 Vector 11 Occ=0.000000D+00 E= 2.981924D+00 18212 MO Center= 2.2D-16, -8.7D-17, -7.0D-17, r^2= 4.1D-01 18213 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18214 ----- ------------ --------------- ----- ------------ --------------- 18215 13 0.819834 1 Ne dyy 10 -0.722507 1 Ne dxx 18216 12 0.631643 1 Ne dxz 11 -0.428755 1 Ne dxy 18217 18218 Vector 12 Occ=0.000000D+00 E= 2.981924D+00 18219 MO Center= 3.3D-17, -4.1D-17, 1.1D-16, r^2= 4.1D-01 18220 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18221 ----- ------------ --------------- ----- ------------ --------------- 18222 12 1.511901 1 Ne dxz 14 0.520689 1 Ne dyz 18223 13 -0.357255 1 Ne dyy 10 0.260625 1 Ne dxx 18224 11 -0.182345 1 Ne dxy 18225 18226 Vector 13 Occ=0.000000D+00 E= 2.981924D+00 18227 MO Center= -1.5D-17, -7.9D-18, 5.8D-18, r^2= 4.1D-01 18228 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18229 ----- ------------ --------------- ----- ------------ --------------- 18230 11 1.514587 1 Ne dxy 14 -0.650197 1 Ne dyz 18231 12 0.488478 1 Ne dxz 18232 18233 Vector 14 Occ=0.000000D+00 E= 2.981924D+00 18234 MO Center= -4.8D-17, -6.3D-17, -1.7D-17, r^2= 4.1D-01 18235 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18236 ----- ------------ --------------- ----- ------------ --------------- 18237 15 0.987004 1 Ne dzz 10 -0.599181 1 Ne dxx 18238 13 -0.387823 1 Ne dyy 14 -0.162788 1 Ne dyz 18239 18240 Vector 15 Occ=0.000000D+00 E= 5.300693D+00 18241 MO Center= -1.5D-17, 9.8D-18, 5.3D-18, r^2= 5.4D-01 18242 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18243 ----- ------------ --------------- ----- ------------ --------------- 18244 3 2.599755 1 Ne s 10 -1.405143 1 Ne dxx 18245 13 -1.405143 1 Ne dyy 15 -1.405143 1 Ne dzz 18246 1 -0.438247 1 Ne s 2 0.424132 1 Ne s 18247 18248 18249 Task times cpu: 0.1s wall: 0.1s 18250 18251 18252 NWChem Input Module 18253 ------------------- 18254 18255 18256 18257 NWChem DFT Module 18258 ----------------- 18259 18260 18261 18262 18263 Summary of "ao basis" -> "ao basis" (cartesian) 18264 ------------------------------------------------------------------------------ 18265 Tag Description Shells Functions and Types 18266 ---------------- ------------------------------ ------ --------------------- 18267 Ne user specified 6 15 3s2p1d 18268 18269 18270 Caching 1-el integrals 18271 18272 General Information 18273 ------------------- 18274 SCF calculation type: DFT 18275 Wavefunction type: closed shell. 18276 No. of atoms : 1 18277 No. of electrons : 10 18278 Alpha electrons : 5 18279 Beta electrons : 5 18280 Charge : 0 18281 Spin multiplicity: 1 18282 Use of symmetry is: off; symmetry adaption is: off 18283 Maximum number of iterations: 30 18284 AO basis - number of functions: 15 18285 number of shells: 6 18286 Convergence on energy requested: 1.00D-06 18287 Convergence on density requested: 1.00D-05 18288 Convergence on gradient requested: 5.00D-04 18289 18290 XC Information 18291 -------------- 18292 Slater Exchange Functional 1.000 local 18293 VWN V Correlation Functional 1.000 local 18294 18295 Grid Information 18296 ---------------- 18297 Grid used for XC integration: medium 18298 Radial quadrature: Mura-Knowles 18299 Angular quadrature: Lebedev. 18300 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 18301 --- ---------- --------- --------- --------- 18302 Ne 0.50 49 3.0 434 18303 Grid pruning is: on 18304 Number of quadrature shells: 49 18305 Spatial weights used: Erf1 18306 18307 Convergence Information 18308 ----------------------- 18309 Convergence aids based upon iterative change in 18310 total energy or number of iterations. 18311 Levelshifting, if invoked, occurs when the 18312 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 18313 DIIS, if invoked, will attempt to extrapolate 18314 using up to (NFOCK): 10 stored Fock matrices. 18315 18316 Damping( 0%) Levelshifting(0.5) DIIS 18317 --------------- ------------------- --------------- 18318 dE on: start ASAP start 18319 dE off: 2 iters 30 iters 30 iters 18320 18321 18322 Screening Tolerance Information 18323 ------------------------------- 18324 Density screening/tol_rho: 1.00D-10 18325 AO Gaussian exp screening on grid/accAOfunc: 14 18326 CD Gaussian exp screening on grid/accCDfunc: 20 18327 XC Gaussian exp screening on grid/accXCfunc: 20 18328 Schwarz screening/accCoul: 1.00D-08 18329 18330 ================================== 18331 === Current Density Functional === 18332 ================================== 18333 18334 1.00000000 Hartree-Fock Exchange 18335 1.00000000 PWB6K Correlation (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) 18336 18337 Superposition of Atomic Density Guess 18338 ------------------------------------- 18339 18340 Sum of atomic energies: -128.50462544 18341 18342 Non-variational initial energy 18343 ------------------------------ 18344 18345 Total energy = -128.504625 18346 1-e energy = -182.542959 18347 2-e energy = 54.038334 18348 HOMO = -0.852610 18349 LUMO = 1.078259 18350 18351 Time after variat. SCF: 8.5 18352 Time prior to 1st pass: 8.5 18353 18354 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 18355 Record size in doubles = 12289 No. of grid_pts per rec = 3070 18356 Max. records in memory = 3 Max. recs in file = 253312716 18357 18358 18359 Memory utilization after 1st SCF pass: 18360 Heap Space remaining (MW): 13.07 13069003 18361 Stack Space remaining (MW): 13.11 13107024 18362 18363 convergence iter energy DeltaE RMS-Dens Diis-err time 18364 ---------------- ----- ----------------- --------- --------- --------- ------ 18365 d= 0,ls=0.0,diis 1 -128.8849298674 -1.29D+02 2.70D-03 4.28D-03 8.6 18366 d= 0,ls=0.0,diis 2 -128.8851770567 -2.47D-04 7.26D-04 9.11D-04 8.6 18367 d= 0,ls=0.0,diis 3 -128.8852361754 -5.91D-05 5.51D-05 1.72D-06 8.6 18368 d= 0,ls=0.0,diis 4 -128.8852362920 -1.17D-07 1.65D-06 6.45D-09 8.6 18369 18370 18371 Total DFT energy = -128.885236292002 18372 One electron energy = -182.699889873523 18373 Coulomb energy = 66.284249019357 18374 Exchange-Corr. energy = -12.469595437836 18375 Nuclear repulsion energy = 0.000000000000 18376 18377 Numeric. integr. density = 9.999999407539 18378 18379 Total iterative time = 0.1s 18380 18381 18382 18383 DFT Final Molecular Orbital Analysis 18384 ------------------------------------ 18385 18386 Vector 1 Occ=2.000000D+00 E=-3.275542D+01 18387 MO Center= -3.2D-18, -3.8D-18, 1.3D-18, r^2= 9.5D-03 18388 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18389 ----- ------------ --------------- ----- ------------ --------------- 18390 1 1.000459 1 Ne s 18391 18392 Vector 2 Occ=2.000000D+00 E=-1.963434D+00 18393 MO Center= 6.5D-17, 6.9D-18, -8.7D-17, r^2= 2.7D-01 18394 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18395 ----- ------------ --------------- ----- ------------ --------------- 18396 2 0.580993 1 Ne s 3 0.487704 1 Ne s 18397 1 -0.257052 1 Ne s 18398 18399 Vector 3 Occ=2.000000D+00 E=-8.857969D-01 18400 MO Center= 8.7D-19, 8.8D-20, 1.1D-16, r^2= 3.5D-01 18401 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18402 ----- ------------ --------------- ----- ------------ --------------- 18403 6 0.763231 1 Ne pz 9 0.304532 1 Ne pz 18404 5 -0.248016 1 Ne py 18405 18406 Vector 4 Occ=2.000000D+00 E=-8.857969D-01 18407 MO Center= -1.7D-17, 1.4D-17, 4.5D-17, r^2= 3.5D-01 18408 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18409 ----- ------------ --------------- ----- ------------ --------------- 18410 5 0.741843 1 Ne py 8 0.295999 1 Ne py 18411 4 0.250824 1 Ne px 6 0.205754 1 Ne pz 18412 18413 Vector 5 Occ=2.000000D+00 E=-8.857969D-01 18414 MO Center= -7.3D-17, 1.4D-17, 5.3D-19, r^2= 3.5D-01 18415 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18416 ----- ------------ --------------- ----- ------------ --------------- 18417 4 0.762313 1 Ne px 7 0.304166 1 Ne px 18418 5 -0.209129 1 Ne py 6 -0.175280 1 Ne pz 18419 18420 Vector 6 Occ=0.000000D+00 E= 1.053973D+00 18421 MO Center= 1.5D-16, 2.6D-17, 4.6D-17, r^2= 1.1D+00 18422 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18423 ----- ------------ --------------- ----- ------------ --------------- 18424 7 0.974745 1 Ne px 4 -0.706787 1 Ne px 18425 8 0.454362 1 Ne py 5 -0.329458 1 Ne py 18426 18427 Vector 7 Occ=0.000000D+00 E= 1.053973D+00 18428 MO Center= -1.3D-17, 2.3D-17, -3.4D-17, r^2= 1.1D+00 18429 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18430 ----- ------------ --------------- ----- ------------ --------------- 18431 9 0.775161 1 Ne pz 8 -0.654243 1 Ne py 18432 6 -0.562069 1 Ne pz 5 0.474391 1 Ne py 18433 7 0.365255 1 Ne px 4 -0.264846 1 Ne px 18434 18435 Vector 8 Occ=0.000000D+00 E= 1.053973D+00 18436 MO Center= -7.7D-18, -9.7D-17, -1.3D-16, r^2= 1.1D+00 18437 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18438 ----- ------------ --------------- ----- ------------ --------------- 18439 9 0.745451 1 Ne pz 8 0.726526 1 Ne py 18440 6 -0.540526 1 Ne pz 5 -0.526804 1 Ne py 18441 7 -0.280680 1 Ne px 4 0.203521 1 Ne px 18442 18443 Vector 9 Occ=0.000000D+00 E= 1.307901D+00 18444 MO Center= -1.7D-16, 9.0D-17, 2.7D-16, r^2= 9.4D-01 18445 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18446 ----- ------------ --------------- ----- ------------ --------------- 18447 3 2.679222 1 Ne s 2 -1.464719 1 Ne s 18448 10 -0.574378 1 Ne dxx 13 -0.574378 1 Ne dyy 18449 15 -0.574378 1 Ne dzz 18450 18451 Vector 10 Occ=0.000000D+00 E= 2.983818D+00 18452 MO Center= -3.0D-17, -1.1D-18, -9.1D-18, r^2= 4.1D-01 18453 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18454 ----- ------------ --------------- ----- ------------ --------------- 18455 11 0.889559 1 Ne dxy 10 -0.697251 1 Ne dxx 18456 13 0.659846 1 Ne dyy 14 0.505963 1 Ne dyz 18457 12 -0.326766 1 Ne dxz 18458 18459 Vector 11 Occ=0.000000D+00 E= 2.983818D+00 18460 MO Center= 1.2D-17, 3.2D-17, 3.2D-17, r^2= 4.1D-01 18461 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18462 ----- ------------ --------------- ----- ------------ --------------- 18463 12 1.175239 1 Ne dxz 11 -0.942836 1 Ne dxy 18464 13 0.418560 1 Ne dyy 10 -0.364298 1 Ne dxx 18465 14 0.328898 1 Ne dyz 18466 18467 Vector 12 Occ=0.000000D+00 E= 2.983818D+00 18468 MO Center= -1.3D-16, -3.1D-18, -1.8D-16, r^2= 4.1D-01 18469 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18470 ----- ------------ --------------- ----- ------------ --------------- 18471 14 1.110705 1 Ne dyz 12 0.783348 1 Ne dxz 18472 11 0.775650 1 Ne dxy 10 0.407131 1 Ne dxx 18473 13 -0.319538 1 Ne dyy 18474 18475 Vector 13 Occ=0.000000D+00 E= 2.983818D+00 18476 MO Center= -4.8D-18, -7.2D-17, -1.4D-17, r^2= 4.1D-01 18477 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18478 ----- ------------ --------------- ----- ------------ --------------- 18479 14 1.180231 1 Ne dyz 12 -0.900587 1 Ne dxz 18480 11 -0.838716 1 Ne dxy 15 0.161294 1 Ne dzz 18481 18482 Vector 14 Occ=0.000000D+00 E= 2.983818D+00 18483 MO Center= 2.9D-17, -1.6D-17, 7.9D-17, r^2= 4.1D-01 18484 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18485 ----- ------------ --------------- ----- ------------ --------------- 18486 15 0.980800 1 Ne dzz 13 -0.517168 1 Ne dyy 18487 10 -0.463631 1 Ne dxx 12 0.295543 1 Ne dxz 18488 18489 Vector 15 Occ=0.000000D+00 E= 5.303881D+00 18490 MO Center= -9.5D-18, 3.1D-18, -5.8D-18, r^2= 5.4D-01 18491 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18492 ----- ------------ --------------- ----- ------------ --------------- 18493 3 2.599907 1 Ne s 10 -1.405169 1 Ne dxx 18494 13 -1.405169 1 Ne dyy 15 -1.405169 1 Ne dzz 18495 1 -0.438265 1 Ne s 2 0.424099 1 Ne s 18496 18497 18498 Task times cpu: 0.1s wall: 0.1s 18499 18500 18501 NWChem Input Module 18502 ------------------- 18503 18504 18505 18506 NWChem DFT Module 18507 ----------------- 18508 18509 18510 18511 18512 Summary of "ao basis" -> "ao basis" (cartesian) 18513 ------------------------------------------------------------------------------ 18514 Tag Description Shells Functions and Types 18515 ---------------- ------------------------------ ------ --------------------- 18516 Ne user specified 6 15 3s2p1d 18517 18518 18519 Caching 1-el integrals 18520 18521 General Information 18522 ------------------- 18523 SCF calculation type: DFT 18524 Wavefunction type: closed shell. 18525 No. of atoms : 1 18526 No. of electrons : 10 18527 Alpha electrons : 5 18528 Beta electrons : 5 18529 Charge : 0 18530 Spin multiplicity: 1 18531 Use of symmetry is: off; symmetry adaption is: off 18532 Maximum number of iterations: 30 18533 AO basis - number of functions: 15 18534 number of shells: 6 18535 Convergence on energy requested: 1.00D-06 18536 Convergence on density requested: 1.00D-05 18537 Convergence on gradient requested: 5.00D-04 18538 18539 XC Information 18540 -------------- 18541 Slater Exchange Functional 1.000 local 18542 VWN V Correlation Functional 1.000 local 18543 18544 Grid Information 18545 ---------------- 18546 Grid used for XC integration: medium 18547 Radial quadrature: Mura-Knowles 18548 Angular quadrature: Lebedev. 18549 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 18550 --- ---------- --------- --------- --------- 18551 Ne 0.50 49 3.0 434 18552 Grid pruning is: on 18553 Number of quadrature shells: 49 18554 Spatial weights used: Erf1 18555 18556 Convergence Information 18557 ----------------------- 18558 Convergence aids based upon iterative change in 18559 total energy or number of iterations. 18560 Levelshifting, if invoked, occurs when the 18561 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 18562 DIIS, if invoked, will attempt to extrapolate 18563 using up to (NFOCK): 10 stored Fock matrices. 18564 18565 Damping( 0%) Levelshifting(0.5) DIIS 18566 --------------- ------------------- --------------- 18567 dE on: start ASAP start 18568 dE off: 2 iters 30 iters 30 iters 18569 18570 18571 Screening Tolerance Information 18572 ------------------------------- 18573 Density screening/tol_rho: 1.00D-10 18574 AO Gaussian exp screening on grid/accAOfunc: 14 18575 CD Gaussian exp screening on grid/accCDfunc: 20 18576 XC Gaussian exp screening on grid/accXCfunc: 20 18577 Schwarz screening/accCoul: 1.00D-08 18578 18579 ================================== 18580 === Current Density Functional === 18581 ================================== 18582 18583 1.00000000 Hartree-Fock Exchange 18584 1.00000000 VS98 Correlation (T van Voorhis, GE Scuseria, J.Chem.Phys. 109, 400 (1998) doi:10.1063/1.3005348) 18585 18586 Superposition of Atomic Density Guess 18587 ------------------------------------- 18588 18589 Sum of atomic energies: -128.50462544 18590 18591 Non-variational initial energy 18592 ------------------------------ 18593 18594 Total energy = -128.504625 18595 1-e energy = -182.542959 18596 2-e energy = 54.038334 18597 HOMO = -0.852610 18598 LUMO = 1.078259 18599 18600 Time after variat. SCF: 8.7 18601 Time prior to 1st pass: 8.7 18602 18603 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 18604 Record size in doubles = 12289 No. of grid_pts per rec = 3070 18605 Max. records in memory = 3 Max. recs in file = 253312716 18606 18607 18608 Memory utilization after 1st SCF pass: 18609 Heap Space remaining (MW): 13.07 13069003 18610 Stack Space remaining (MW): 13.11 13107024 18611 18612 convergence iter energy DeltaE RMS-Dens Diis-err time 18613 ---------------- ----- ----------------- --------- --------- --------- ------ 18614 d= 0,ls=0.0,diis 1 -128.9414387749 -1.29D+02 1.93D-03 1.96D-02 8.7 18615 d= 0,ls=0.0,diis 2 -128.9417452401 -3.06D-04 4.55D-04 1.22D-04 8.7 18616 d= 0,ls=0.0,diis 3 -128.9417558417 -1.06D-05 1.21D-04 2.12D-05 8.7 18617 d= 0,ls=0.0,diis 4 -128.9417570435 -1.20D-06 2.80D-05 4.84D-07 8.8 18618 d= 0,ls=0.0,diis 5 -128.9417570948 -5.12D-08 1.59D-07 1.82D-11 8.8 18619 18620 18621 Total DFT energy = -128.941757094751 18622 One electron energy = -182.580012798790 18623 Coulomb energy = 66.150147292957 18624 Exchange-Corr. energy = -12.511891588917 18625 Nuclear repulsion energy = 0.000000000000 18626 18627 Numeric. integr. density = 9.999999388129 18628 18629 Total iterative time = 0.1s 18630 18631 18632 18633 DFT Final Molecular Orbital Analysis 18634 ------------------------------------ 18635 18636 Vector 1 Occ=2.000000D+00 E=-3.277932D+01 18637 MO Center= -1.3D-18, 1.5D-18, -3.8D-19, r^2= 9.4D-03 18638 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18639 ----- ------------ --------------- ----- ------------ --------------- 18640 1 1.001097 1 Ne s 18641 18642 Vector 2 Occ=2.000000D+00 E=-1.977854D+00 18643 MO Center= 1.1D-16, -5.7D-17, 2.9D-18, r^2= 2.7D-01 18644 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18645 ----- ------------ --------------- ----- ------------ --------------- 18646 2 0.586703 1 Ne s 3 0.484425 1 Ne s 18647 1 -0.257100 1 Ne s 18648 18649 Vector 3 Occ=2.000000D+00 E=-8.863941D-01 18650 MO Center= -6.9D-17, 2.1D-17, -4.2D-17, r^2= 3.5D-01 18651 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18652 ----- ------------ --------------- ----- ------------ --------------- 18653 4 0.596884 1 Ne px 6 0.531536 1 Ne pz 18654 7 0.243189 1 Ne px 9 0.216564 1 Ne pz 18655 18656 Vector 4 Occ=2.000000D+00 E=-8.863941D-01 18657 MO Center= -1.6D-16, 5.9D-17, 3.1D-17, r^2= 3.5D-01 18658 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18659 ----- ------------ --------------- ----- ------------ --------------- 18660 4 0.512442 1 Ne px 6 -0.505212 1 Ne pz 18661 5 -0.362709 1 Ne py 7 0.208785 1 Ne px 18662 9 -0.205839 1 Ne pz 18663 18664 Vector 5 Occ=2.000000D+00 E=-8.863941D-01 18665 MO Center= 2.9D-17, -5.6D-17, 3.5D-17, r^2= 3.5D-01 18666 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18667 ----- ------------ --------------- ----- ------------ --------------- 18668 5 0.712210 1 Ne py 6 -0.334102 1 Ne pz 18669 8 0.290177 1 Ne py 4 0.174718 1 Ne px 18670 18671 Vector 6 Occ=0.000000D+00 E= 1.020623D+00 18672 MO Center= 3.7D-16, -8.9D-17, -1.9D-16, r^2= 1.1D+00 18673 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18674 ----- ------------ --------------- ----- ------------ --------------- 18675 7 0.890272 1 Ne px 4 -0.649753 1 Ne px 18676 9 -0.473898 1 Ne pz 8 -0.376468 1 Ne py 18677 6 0.345868 1 Ne pz 5 0.274761 1 Ne py 18678 18679 Vector 7 Occ=0.000000D+00 E= 1.020623D+00 18680 MO Center= -1.7D-17, -7.5D-17, -9.6D-17, r^2= 1.1D+00 18681 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18682 ----- ------------ --------------- ----- ------------ --------------- 18683 9 0.944224 1 Ne pz 6 -0.689130 1 Ne pz 18684 8 -0.392399 1 Ne py 7 0.336683 1 Ne px 18685 5 0.286388 1 Ne py 4 -0.245724 1 Ne px 18686 18687 Vector 8 Occ=0.000000D+00 E= 1.020623D+00 18688 MO Center= -4.5D-17, -8.0D-17, -8.0D-18, r^2= 1.1D+00 18689 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18690 ----- ------------ --------------- ----- ------------ --------------- 18691 8 0.929078 1 Ne py 5 -0.678075 1 Ne py 18692 7 0.502943 1 Ne px 4 -0.367067 1 Ne px 18693 9 0.206770 1 Ne pz 6 -0.150908 1 Ne pz 18694 18695 Vector 9 Occ=0.000000D+00 E= 1.267461D+00 18696 MO Center= -3.6D-16, 1.7D-16, 3.4D-16, r^2= 9.5D-01 18697 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18698 ----- ------------ --------------- ----- ------------ --------------- 18699 3 2.699993 1 Ne s 2 -1.459631 1 Ne s 18700 10 -0.584730 1 Ne dxx 13 -0.584730 1 Ne dyy 18701 15 -0.584730 1 Ne dzz 18702 18703 Vector 10 Occ=0.000000D+00 E= 2.986048D+00 18704 MO Center= -1.6D-16, 3.4D-17, -1.7D-17, r^2= 4.1D-01 18705 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18706 ----- ------------ --------------- ----- ------------ --------------- 18707 13 -0.872265 1 Ne dyy 10 0.831518 1 Ne dxx 18708 12 0.231978 1 Ne dxz 11 -0.178410 1 Ne dxy 18709 18710 Vector 11 Occ=0.000000D+00 E= 2.986048D+00 18711 MO Center= -4.3D-17, 1.8D-17, -7.0D-17, r^2= 4.1D-01 18712 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18713 ----- ------------ --------------- ----- ------------ --------------- 18714 12 1.639515 1 Ne dxz 11 -0.363448 1 Ne dxy 18715 10 -0.212429 1 Ne dxx 14 -0.180791 1 Ne dyz 18716 15 0.160604 1 Ne dzz 18717 18718 Vector 12 Occ=0.000000D+00 E= 2.986048D+00 18719 MO Center= -4.5D-17, -8.4D-18, 9.7D-17, r^2= 4.1D-01 18720 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18721 ----- ------------ --------------- ----- ------------ --------------- 18722 14 1.651209 1 Ne dyz 11 -0.309812 1 Ne dxy 18723 15 0.230870 1 Ne dzz 10 -0.180670 1 Ne dxx 18724 18725 Vector 13 Occ=0.000000D+00 E= 2.986048D+00 18726 MO Center= -3.6D-17, 1.8D-17, -4.8D-17, r^2= 4.1D-01 18727 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18728 ----- ------------ --------------- ----- ------------ --------------- 18729 15 0.958765 1 Ne dzz 13 -0.480816 1 Ne dyy 18730 10 -0.477949 1 Ne dxx 14 -0.371992 1 Ne dyz 18731 12 -0.292065 1 Ne dxz 18732 18733 Vector 14 Occ=0.000000D+00 E= 2.986048D+00 18734 MO Center= 2.0D-16, 4.1D-17, 3.8D-17, r^2= 4.1D-01 18735 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18736 ----- ------------ --------------- ----- ------------ --------------- 18737 11 1.649688 1 Ne dxy 12 0.415059 1 Ne dxz 18738 14 0.309755 1 Ne dyz 18739 18740 Vector 15 Occ=0.000000D+00 E= 5.274940D+00 18741 MO Center= 4.1D-18, -6.9D-18, 1.1D-17, r^2= 5.4D-01 18742 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18743 ----- ------------ --------------- ----- ------------ --------------- 18744 3 2.578942 1 Ne s 10 -1.400897 1 Ne dxx 18745 13 -1.400897 1 Ne dyy 15 -1.400897 1 Ne dzz 18746 1 -0.436686 1 Ne s 2 0.433678 1 Ne s 18747 18748 18749 Task times cpu: 0.2s wall: 0.2s 18750 18751 18752 NWChem Input Module 18753 ------------------- 18754 18755 18756 18757 NWChem DFT Module 18758 ----------------- 18759 18760 18761 18762 18763 Summary of "ao basis" -> "ao basis" (cartesian) 18764 ------------------------------------------------------------------------------ 18765 Tag Description Shells Functions and Types 18766 ---------------- ------------------------------ ------ --------------------- 18767 Ne user specified 6 15 3s2p1d 18768 18769 18770 Caching 1-el integrals 18771 18772 General Information 18773 ------------------- 18774 SCF calculation type: DFT 18775 Wavefunction type: closed shell. 18776 No. of atoms : 1 18777 No. of electrons : 10 18778 Alpha electrons : 5 18779 Beta electrons : 5 18780 Charge : 0 18781 Spin multiplicity: 1 18782 Use of symmetry is: off; symmetry adaption is: off 18783 Maximum number of iterations: 30 18784 AO basis - number of functions: 15 18785 number of shells: 6 18786 Convergence on energy requested: 1.00D-06 18787 Convergence on density requested: 1.00D-05 18788 Convergence on gradient requested: 5.00D-04 18789 18790 XC Information 18791 -------------- 18792 Slater Exchange Functional 1.000 local 18793 VWN V Correlation Functional 1.000 local 18794 18795 Grid Information 18796 ---------------- 18797 Grid used for XC integration: medium 18798 Radial quadrature: Mura-Knowles 18799 Angular quadrature: Lebedev. 18800 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 18801 --- ---------- --------- --------- --------- 18802 Ne 0.50 49 3.0 434 18803 Grid pruning is: on 18804 Number of quadrature shells: 49 18805 Spatial weights used: Erf1 18806 18807 Convergence Information 18808 ----------------------- 18809 Convergence aids based upon iterative change in 18810 total energy or number of iterations. 18811 Levelshifting, if invoked, occurs when the 18812 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 18813 DIIS, if invoked, will attempt to extrapolate 18814 using up to (NFOCK): 10 stored Fock matrices. 18815 18816 Damping( 0%) Levelshifting(0.5) DIIS 18817 --------------- ------------------- --------------- 18818 dE on: start ASAP start 18819 dE off: 2 iters 30 iters 30 iters 18820 18821 18822 Screening Tolerance Information 18823 ------------------------------- 18824 Density screening/tol_rho: 1.00D-10 18825 AO Gaussian exp screening on grid/accAOfunc: 14 18826 CD Gaussian exp screening on grid/accCDfunc: 20 18827 XC Gaussian exp screening on grid/accXCfunc: 20 18828 Schwarz screening/accCoul: 1.00D-08 18829 18830 ================================== 18831 === Current Density Functional === 18832 ================================== 18833 18834 0.20000000 Hartree-Fock Exchange 18835 1.00000000 ACM (AD Becke, J.Chem.Phys. 98, 5648 (1993) doi:10.1063/1.464913) 18836 18837 Superposition of Atomic Density Guess 18838 ------------------------------------- 18839 18840 Sum of atomic energies: -128.50462544 18841 18842 Non-variational initial energy 18843 ------------------------------ 18844 18845 Total energy = -128.504625 18846 1-e energy = -182.542959 18847 2-e energy = 54.038334 18848 HOMO = -0.852610 18849 LUMO = 1.078259 18850 18851 Time after variat. SCF: 8.8 18852 Time prior to 1st pass: 8.8 18853 18854 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 18855 Record size in doubles = 12289 No. of grid_pts per rec = 3070 18856 Max. records in memory = 3 Max. recs in file = 253312716 18857 18858 18859 Memory utilization after 1st SCF pass: 18860 Heap Space remaining (MW): 13.07 13069003 18861 Stack Space remaining (MW): 13.11 13107024 18862 18863 convergence iter energy DeltaE RMS-Dens Diis-err time 18864 ---------------- ----- ----------------- --------- --------- --------- ------ 18865 d= 0,ls=0.0,diis 1 -128.9086770206 -1.29D+02 4.47D-03 5.45D-02 8.8 18866 d= 0,ls=0.0,diis 2 -128.9092022072 -5.25D-04 2.18D-03 2.19D-03 8.9 18867 d= 0,ls=0.0,diis 3 -128.9092369984 -3.48D-05 1.03D-03 1.71D-03 8.9 18868 d= 0,ls=0.0,diis 4 -128.9093588521 -1.22D-04 2.94D-06 2.66D-09 8.9 18869 d= 0,ls=0.0,diis 5 -128.9093588523 -2.25D-10 2.12D-07 7.81D-11 9.0 18870 18871 18872 Total DFT energy = -128.909358852300 18873 One electron energy = -182.449136583485 18874 Coulomb energy = 65.989993580135 18875 Exchange-Corr. energy = -12.450215848950 18876 Nuclear repulsion energy = 0.000000000000 18877 18878 Numeric. integr. density = 9.999999385405 18879 18880 Total iterative time = 0.1s 18881 18882 18883 18884 DFT Final Molecular Orbital Analysis 18885 ------------------------------------ 18886 18887 Vector 1 Occ=2.000000D+00 E=-3.095071D+01 18888 MO Center= -3.8D-20, 4.3D-18, -3.4D-19, r^2= 9.5D-03 18889 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18890 ----- ------------ --------------- ----- ------------ --------------- 18891 1 0.999286 1 Ne s 18892 18893 Vector 2 Occ=2.000000D+00 E=-1.456275D+00 18894 MO Center= -5.1D-18, -1.0D-16, 1.4D-17, r^2= 2.7D-01 18895 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18896 ----- ------------ --------------- ----- ------------ --------------- 18897 2 0.568960 1 Ne s 3 0.517328 1 Ne s 18898 1 -0.259000 1 Ne s 18899 18900 Vector 3 Occ=2.000000D+00 E=-5.681280D-01 18901 MO Center= -4.1D-17, 5.2D-17, -5.5D-17, r^2= 3.5D-01 18902 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18903 ----- ------------ --------------- ----- ------------ --------------- 18904 4 0.619975 1 Ne px 5 -0.365175 1 Ne py 18905 6 0.361746 1 Ne pz 7 0.253287 1 Ne px 18906 18907 Vector 4 Occ=2.000000D+00 E=-5.681280D-01 18908 MO Center= -2.2D-17, 1.8D-17, 8.7D-19, r^2= 3.5D-01 18909 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18910 ----- ------------ --------------- ----- ------------ --------------- 18911 5 0.654689 1 Ne py 4 0.454087 1 Ne px 18912 8 0.267469 1 Ne py 7 0.185514 1 Ne px 18913 18914 Vector 5 Occ=2.000000D+00 E=-5.681280D-01 18915 MO Center= 2.0D-17, 1.3D-17, -3.5D-18, r^2= 3.5D-01 18916 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18917 ----- ------------ --------------- ----- ------------ --------------- 18918 6 0.709896 1 Ne pz 5 0.294296 1 Ne py 18919 9 0.290024 1 Ne pz 4 -0.240869 1 Ne px 18920 18921 Vector 6 Occ=0.000000D+00 E= 8.356307D-01 18922 MO Center= -3.0D-17, -9.2D-18, 4.1D-17, r^2= 1.1D+00 18923 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18924 ----- ------------ --------------- ----- ------------ --------------- 18925 8 1.004419 1 Ne py 5 -0.733688 1 Ne py 18926 9 0.327106 1 Ne pz 6 -0.238938 1 Ne pz 18927 7 0.206355 1 Ne px 4 -0.150734 1 Ne px 18928 18929 Vector 7 Occ=0.000000D+00 E= 8.356307D-01 18930 MO Center= 7.2D-17, 1.3D-16, -4.1D-16, r^2= 1.1D+00 18931 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18932 ----- ------------ --------------- ----- ------------ --------------- 18933 9 1.022994 1 Ne pz 6 -0.747256 1 Ne pz 18934 8 -0.304841 1 Ne py 5 0.222674 1 Ne py 18935 18936 Vector 8 Occ=0.000000D+00 E= 8.356307D-01 18937 MO Center= -5.7D-17, 2.3D-17, 1.0D-17, r^2= 1.1D+00 18938 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18939 ----- ------------ --------------- ----- ------------ --------------- 18940 7 1.047312 1 Ne px 4 -0.765020 1 Ne px 18941 8 -0.238017 1 Ne py 5 0.173862 1 Ne py 18942 18943 Vector 9 Occ=0.000000D+00 E= 1.099113D+00 18944 MO Center= -3.3D-18, -1.0D-16, 3.2D-16, r^2= 9.3D-01 18945 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18946 ----- ------------ --------------- ----- ------------ --------------- 18947 3 2.625747 1 Ne s 2 -1.477447 1 Ne s 18948 10 -0.548097 1 Ne dxx 13 -0.548097 1 Ne dyy 18949 15 -0.548097 1 Ne dzz 18950 18951 Vector 10 Occ=0.000000D+00 E= 2.669695D+00 18952 MO Center= -4.2D-17, 1.8D-16, -1.5D-16, r^2= 4.1D-01 18953 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18954 ----- ------------ --------------- ----- ------------ --------------- 18955 14 1.484567 1 Ne dyz 13 -0.448880 1 Ne dyy 18956 12 -0.332681 1 Ne dxz 10 0.305025 1 Ne dxx 18957 11 0.234370 1 Ne dxy 18958 18959 Vector 11 Occ=0.000000D+00 E= 2.669695D+00 18960 MO Center= -1.0D-16, 6.5D-17, -1.9D-17, r^2= 4.1D-01 18961 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18962 ----- ------------ --------------- ----- ------------ --------------- 18963 12 0.819299 1 Ne dxz 10 0.794311 1 Ne dxx 18964 15 -0.567012 1 Ne dzz 11 -0.560216 1 Ne dxy 18965 13 -0.227299 1 Ne dyy 18966 18967 Vector 12 Occ=0.000000D+00 E= 2.669695D+00 18968 MO Center= 6.7D-17, -3.0D-18, -2.2D-17, r^2= 4.1D-01 18969 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18970 ----- ------------ --------------- ----- ------------ --------------- 18971 12 1.122150 1 Ne dxz 14 0.764162 1 Ne dyz 18972 10 -0.520541 1 Ne dxx 11 -0.517553 1 Ne dxy 18973 13 0.398189 1 Ne dyy 18974 18975 Vector 13 Occ=0.000000D+00 E= 2.669695D+00 18976 MO Center= -4.6D-17, 1.6D-17, -1.5D-16, r^2= 4.1D-01 18977 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18978 ----- ------------ --------------- ----- ------------ --------------- 18979 15 -0.801133 1 Ne dzz 13 0.761569 1 Ne dyy 18980 14 0.436391 1 Ne dyz 12 -0.433223 1 Ne dxz 18981 11 0.418508 1 Ne dxy 18982 18983 Vector 14 Occ=0.000000D+00 E= 2.669695D+00 18984 MO Center= 1.1D-16, -1.0D-16, -4.4D-17, r^2= 4.1D-01 18985 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18986 ----- ------------ --------------- ----- ------------ --------------- 18987 11 1.479263 1 Ne dxy 12 0.878163 1 Ne dxz 18988 18989 Vector 15 Occ=0.000000D+00 E= 4.854274D+00 18990 MO Center= -1.6D-17, -1.7D-18, 3.6D-18, r^2= 5.6D-01 18991 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18992 ----- ------------ --------------- ----- ------------ --------------- 18993 3 2.648297 1 Ne s 10 -1.415684 1 Ne dxx 18994 13 -1.415684 1 Ne dyy 15 -1.415684 1 Ne dzz 18995 1 -0.439807 1 Ne s 2 0.395251 1 Ne s 18996 18997 18998 Task times cpu: 0.2s wall: 0.2s 18999 19000 19001 NWChem Input Module 19002 ------------------- 19003 19004 19005 19006 NWChem DFT Module 19007 ----------------- 19008 19009 19010 19011 19012 Summary of "ao basis" -> "ao basis" (cartesian) 19013 ------------------------------------------------------------------------------ 19014 Tag Description Shells Functions and Types 19015 ---------------- ------------------------------ ------ --------------------- 19016 Ne user specified 6 15 3s2p1d 19017 19018 19019 Caching 1-el integrals 19020 19021 General Information 19022 ------------------- 19023 SCF calculation type: DFT 19024 Wavefunction type: closed shell. 19025 No. of atoms : 1 19026 No. of electrons : 10 19027 Alpha electrons : 5 19028 Beta electrons : 5 19029 Charge : 0 19030 Spin multiplicity: 1 19031 Use of symmetry is: off; symmetry adaption is: off 19032 Maximum number of iterations: 30 19033 AO basis - number of functions: 15 19034 number of shells: 6 19035 Convergence on energy requested: 1.00D-06 19036 Convergence on density requested: 1.00D-05 19037 Convergence on gradient requested: 5.00D-04 19038 19039 XC Information 19040 -------------- 19041 Slater Exchange Functional 1.000 local 19042 VWN V Correlation Functional 1.000 local 19043 19044 Grid Information 19045 ---------------- 19046 Grid used for XC integration: medium 19047 Radial quadrature: Mura-Knowles 19048 Angular quadrature: Lebedev. 19049 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 19050 --- ---------- --------- --------- --------- 19051 Ne 0.50 49 3.0 434 19052 Grid pruning is: on 19053 Number of quadrature shells: 49 19054 Spatial weights used: Erf1 19055 19056 Convergence Information 19057 ----------------------- 19058 Convergence aids based upon iterative change in 19059 total energy or number of iterations. 19060 Levelshifting, if invoked, occurs when the 19061 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 19062 DIIS, if invoked, will attempt to extrapolate 19063 using up to (NFOCK): 10 stored Fock matrices. 19064 19065 Damping( 0%) Levelshifting(0.5) DIIS 19066 --------------- ------------------- --------------- 19067 dE on: start ASAP start 19068 dE off: 2 iters 30 iters 30 iters 19069 19070 19071 Screening Tolerance Information 19072 ------------------------------- 19073 Density screening/tol_rho: 1.00D-10 19074 AO Gaussian exp screening on grid/accAOfunc: 14 19075 CD Gaussian exp screening on grid/accCDfunc: 20 19076 XC Gaussian exp screening on grid/accXCfunc: 20 19077 Schwarz screening/accCoul: 1.00D-08 19078 19079 ================================== 19080 === Current Density Functional === 19081 ================================== 19082 19083 0.28000000 Hartree-Fock Exchange 19084 1.00000000 B1B95 (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) 19085 19086 Superposition of Atomic Density Guess 19087 ------------------------------------- 19088 19089 Sum of atomic energies: -128.50462544 19090 19091 Non-variational initial energy 19092 ------------------------------ 19093 19094 Total energy = -128.504625 19095 1-e energy = -182.542959 19096 2-e energy = 54.038334 19097 HOMO = -0.852610 19098 LUMO = 1.078259 19099 19100 Time after variat. SCF: 9.0 19101 Time prior to 1st pass: 9.0 19102 19103 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 19104 Record size in doubles = 12289 No. of grid_pts per rec = 3070 19105 Max. records in memory = 3 Max. recs in file = 253312716 19106 19107 19108 Memory utilization after 1st SCF pass: 19109 Heap Space remaining (MW): 13.07 13069003 19110 Stack Space remaining (MW): 13.11 13107024 19111 19112 convergence iter energy DeltaE RMS-Dens Diis-err time 19113 ---------------- ----- ----------------- --------- --------- --------- ------ 19114 d= 0,ls=0.0,diis 1 -128.9298523735 -1.29D+02 3.84D-03 3.22D-02 9.0 19115 d= 0,ls=0.0,diis 2 -128.9302389524 -3.87D-04 1.25D-03 7.04D-04 9.0 19116 d= 0,ls=0.0,diis 3 -128.9302485513 -9.60D-06 6.00D-04 5.79D-04 9.1 19117 d= 0,ls=0.0,diis 4 -128.9302897051 -4.12D-05 3.65D-06 3.81D-09 9.1 19118 d= 0,ls=0.0,diis 5 -128.9302897055 -3.58D-10 2.93D-07 1.51D-10 9.1 19119 19120 19121 Total DFT energy = -128.930289705495 19122 One electron energy = -182.489980892635 19123 Coulomb energy = 66.038145896128 19124 Exchange-Corr. energy = -12.478454708989 19125 Nuclear repulsion energy = 0.000000000000 19126 19127 Numeric. integr. density = 9.999999388549 19128 19129 Total iterative time = 0.1s 19130 19131 19132 19133 DFT Final Molecular Orbital Analysis 19134 ------------------------------------ 19135 19136 Vector 1 Occ=2.000000D+00 E=-3.113754D+01 19137 MO Center= -1.3D-18, -1.1D-18, -2.5D-19, r^2= 9.5D-03 19138 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19139 ----- ------------ --------------- ----- ------------ --------------- 19140 1 0.999600 1 Ne s 19141 19142 Vector 2 Occ=2.000000D+00 E=-1.493926D+00 19143 MO Center= -1.7D-17, -3.9D-18, 8.9D-17, r^2= 2.7D-01 19144 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19145 ----- ------------ --------------- ----- ------------ --------------- 19146 2 0.570682 1 Ne s 3 0.516037 1 Ne s 19147 1 -0.258823 1 Ne s 19148 19149 Vector 3 Occ=2.000000D+00 E=-5.910254D-01 19150 MO Center= 3.2D-19, -6.3D-17, -3.7D-18, r^2= 3.5D-01 19151 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19152 ----- ------------ --------------- ----- ------------ --------------- 19153 4 0.778457 1 Ne px 7 0.316977 1 Ne px 19154 6 0.203669 1 Ne pz 19155 19156 Vector 4 Occ=2.000000D+00 E=-5.910254D-01 19157 MO Center= 1.9D-17, -7.4D-17, -9.0D-17, r^2= 3.5D-01 19158 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19159 ----- ------------ --------------- ----- ------------ --------------- 19160 6 0.693479 1 Ne pz 5 0.357312 1 Ne py 19161 9 0.282375 1 Ne pz 4 -0.202453 1 Ne px 19162 19163 Vector 5 Occ=2.000000D+00 E=-5.910254D-01 19164 MO Center= -3.1D-17, 2.6D-17, -4.4D-17, r^2= 3.5D-01 19165 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19166 ----- ------------ --------------- ----- ------------ --------------- 19167 5 0.720974 1 Ne py 6 -0.356620 1 Ne pz 19168 8 0.293571 1 Ne py 19169 19170 Vector 6 Occ=0.000000D+00 E= 8.580864D-01 19171 MO Center= 1.2D-16, -7.5D-17, -2.0D-16, r^2= 1.1D+00 19172 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19173 ----- ------------ --------------- ----- ------------ --------------- 19174 9 0.915839 1 Ne pz 6 -0.668287 1 Ne pz 19175 7 -0.498294 1 Ne px 4 0.363605 1 Ne px 19176 8 0.268205 1 Ne py 5 -0.195709 1 Ne py 19177 19178 Vector 7 Occ=0.000000D+00 E= 8.580864D-01 19179 MO Center= 2.2D-16, 3.2D-17, 6.4D-17, r^2= 1.1D+00 19180 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19181 ----- ------------ --------------- ----- ------------ --------------- 19182 7 0.938314 1 Ne px 4 -0.684687 1 Ne px 19183 9 0.525351 1 Ne pz 6 -0.383349 1 Ne pz 19184 19185 Vector 8 Occ=0.000000D+00 E= 8.580864D-01 19186 MO Center= -2.5D-17, 9.2D-17, -3.6D-17, r^2= 1.1D+00 19187 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19188 ----- ------------ --------------- ----- ------------ --------------- 19189 8 1.041390 1 Ne py 5 -0.759902 1 Ne py 19190 9 -0.210325 1 Ne pz 7 0.173957 1 Ne px 19191 6 0.153474 1 Ne pz 19192 19193 Vector 9 Occ=0.000000D+00 E= 1.122254D+00 19194 MO Center= -3.5D-16, -7.8D-17, -1.5D-17, r^2= 9.3D-01 19195 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19196 ----- ------------ --------------- ----- ------------ --------------- 19197 3 2.631373 1 Ne s 2 -1.476102 1 Ne s 19198 10 -0.550818 1 Ne dxx 13 -0.550818 1 Ne dyy 19199 15 -0.550818 1 Ne dzz 19200 19201 Vector 10 Occ=0.000000D+00 E= 2.704524D+00 19202 MO Center= 7.5D-18, 6.4D-17, 1.6D-16, r^2= 4.1D-01 19203 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19204 ----- ------------ --------------- ----- ------------ --------------- 19205 14 1.577595 1 Ne dyz 12 0.503585 1 Ne dxz 19206 13 -0.271774 1 Ne dyy 11 -0.174599 1 Ne dxy 19207 10 0.173069 1 Ne dxx 19208 19209 Vector 11 Occ=0.000000D+00 E= 2.704524D+00 19210 MO Center= 1.6D-16, -1.3D-16, 5.4D-17, r^2= 4.1D-01 19211 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19212 ----- ------------ --------------- ----- ------------ --------------- 19213 11 1.461615 1 Ne dxy 14 0.492420 1 Ne dyz 19214 12 -0.445237 1 Ne dxz 13 0.339436 1 Ne dyy 19215 10 -0.308749 1 Ne dxx 19216 19217 Vector 12 Occ=0.000000D+00 E= 2.704524D+00 19218 MO Center= 1.4D-17, 4.0D-17, 3.6D-17, r^2= 4.1D-01 19219 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19220 ----- ------------ --------------- ----- ------------ --------------- 19221 12 1.595807 1 Ne dxz 11 0.451428 1 Ne dxy 19222 14 -0.352774 1 Ne dyz 13 0.199371 1 Ne dyy 19223 19224 Vector 13 Occ=0.000000D+00 E= 2.704524D+00 19225 MO Center= -8.3D-17, 4.8D-18, 3.9D-18, r^2= 4.1D-01 19226 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19227 ----- ------------ --------------- ----- ------------ --------------- 19228 10 0.789715 1 Ne dxx 11 0.779310 1 Ne dxy 19229 13 -0.716053 1 Ne dyy 14 -0.329823 1 Ne dyz 19230 19231 Vector 14 Occ=0.000000D+00 E= 2.704524D+00 19232 MO Center= -1.1D-17, 4.5D-17, 4.2D-17, r^2= 4.1D-01 19233 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19234 ----- ------------ --------------- ----- ------------ --------------- 19235 15 0.990021 1 Ne dzz 13 -0.508372 1 Ne dyy 19236 10 -0.481649 1 Ne dxx 14 -0.188378 1 Ne dyz 19237 19238 Vector 15 Occ=0.000000D+00 E= 4.891506D+00 19239 MO Center= -1.7D-17, -5.0D-18, 2.6D-17, r^2= 5.6D-01 19240 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19241 ----- ------------ --------------- ----- ------------ --------------- 19242 3 2.642958 1 Ne s 10 -1.414626 1 Ne dxx 19243 13 -1.414626 1 Ne dyy 15 -1.414626 1 Ne dzz 19244 1 -0.439210 1 Ne s 2 0.397796 1 Ne s 19245 19246 19247 Task times cpu: 0.2s wall: 0.2s 19248 19249 19250 NWChem Input Module 19251 ------------------- 19252 19253 19254 19255 NWChem DFT Module 19256 ----------------- 19257 19258 19259 19260 19261 Summary of "ao basis" -> "ao basis" (cartesian) 19262 ------------------------------------------------------------------------------ 19263 Tag Description Shells Functions and Types 19264 ---------------- ------------------------------ ------ --------------------- 19265 Ne user specified 6 15 3s2p1d 19266 19267 19268 Caching 1-el integrals 19269 19270 General Information 19271 ------------------- 19272 SCF calculation type: DFT 19273 Wavefunction type: closed shell. 19274 No. of atoms : 1 19275 No. of electrons : 10 19276 Alpha electrons : 5 19277 Beta electrons : 5 19278 Charge : 0 19279 Spin multiplicity: 1 19280 Use of symmetry is: off; symmetry adaption is: off 19281 Maximum number of iterations: 30 19282 AO basis - number of functions: 15 19283 number of shells: 6 19284 Convergence on energy requested: 1.00D-06 19285 Convergence on density requested: 1.00D-05 19286 Convergence on gradient requested: 5.00D-04 19287 19288 XC Information 19289 -------------- 19290 Slater Exchange Functional 1.000 local 19291 VWN V Correlation Functional 1.000 local 19292 19293 Grid Information 19294 ---------------- 19295 Grid used for XC integration: medium 19296 Radial quadrature: Mura-Knowles 19297 Angular quadrature: Lebedev. 19298 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 19299 --- ---------- --------- --------- --------- 19300 Ne 0.50 49 3.0 434 19301 Grid pruning is: on 19302 Number of quadrature shells: 49 19303 Spatial weights used: Erf1 19304 19305 Convergence Information 19306 ----------------------- 19307 Convergence aids based upon iterative change in 19308 total energy or number of iterations. 19309 Levelshifting, if invoked, occurs when the 19310 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 19311 DIIS, if invoked, will attempt to extrapolate 19312 using up to (NFOCK): 10 stored Fock matrices. 19313 19314 Damping( 0%) Levelshifting(0.5) DIIS 19315 --------------- ------------------- --------------- 19316 dE on: start ASAP start 19317 dE off: 2 iters 30 iters 30 iters 19318 19319 19320 Screening Tolerance Information 19321 ------------------------------- 19322 Density screening/tol_rho: 1.00D-10 19323 AO Gaussian exp screening on grid/accAOfunc: 14 19324 CD Gaussian exp screening on grid/accCDfunc: 20 19325 XC Gaussian exp screening on grid/accXCfunc: 20 19326 Schwarz screening/accCoul: 1.00D-08 19327 19328 ================================== 19329 === Current Density Functional === 19330 ================================== 19331 19332 0.53000000 Hartree-Fock Exchange 19333 0.27000000 Moller-Plesset 2nd Order Correlation 19334 1.00000000 B2PLYP (S Grimme, J.Chem.Phys. 124, 034108 (2006) doi:10.1063/1.2148954) 19335 19336 Superposition of Atomic Density Guess 19337 ------------------------------------- 19338 19339 Sum of atomic energies: -128.50462544 19340 19341 Non-variational initial energy 19342 ------------------------------ 19343 19344 Total energy = -128.504625 19345 1-e energy = -182.542959 19346 2-e energy = 54.038334 19347 HOMO = -0.852610 19348 LUMO = 1.078259 19349 19350 Time after variat. SCF: 9.2 19351 Time prior to 1st pass: 9.2 19352 19353 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 19354 Record size in doubles = 12289 No. of grid_pts per rec = 3070 19355 Max. records in memory = 3 Max. recs in file = 253312716 19356 19357 19358 Memory utilization after 1st SCF pass: 19359 Heap Space remaining (MW): 13.07 13069003 19360 Stack Space remaining (MW): 13.11 13107024 19361 19362 convergence iter energy DeltaE RMS-Dens Diis-err time 19363 ---------------- ----- ----------------- --------- --------- --------- ------ 19364 d= 0,ls=0.0,diis 1 -128.8090855702 -1.29D+02 2.69D-03 1.69D-02 9.2 19365 d= 0,ls=0.0,diis 2 -128.8092891916 -2.04D-04 9.73D-04 5.65D-04 9.2 19366 d= 0,ls=0.0,diis 3 -128.8093110509 -2.19D-05 4.02D-04 2.62D-04 9.2 19367 d= 0,ls=0.0,diis 4 -128.8093294674 -1.84D-05 5.33D-06 7.19D-09 9.2 19368 d= 0,ls=0.0,diis 5 -128.8093294681 -7.90D-10 3.70D-07 2.48D-10 9.3 19369 19370 19371 Total DFT energy = -128.809329468146 19372 One electron energy = -182.484005161176 19373 Coulomb energy = 66.032450455823 19374 Exchange-Corr. energy = -12.357774762793 19375 Nuclear repulsion energy = 0.000000000000 19376 19377 Numeric. integr. density = 9.999999386313 19378 19379 Total iterative time = 0.1s 19380 19381 19382 19383 DFT Final Molecular Orbital Analysis 19384 ------------------------------------ 19385 19386 Vector 1 Occ=2.000000D+00 E=-3.171344D+01 19387 MO Center= -8.5D-18, -1.0D-17, 7.4D-19, r^2= 9.5D-03 19388 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19389 ----- ------------ --------------- ----- ------------ --------------- 19390 1 0.999786 1 Ne s 19391 19392 Vector 2 Occ=2.000000D+00 E=-1.651780D+00 19393 MO Center= 3.3D-17, 2.1D-17, -5.0D-17, r^2= 2.7D-01 19394 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19395 ----- ------------ --------------- ----- ------------ --------------- 19396 2 0.573225 1 Ne s 3 0.509417 1 Ne s 19397 1 -0.258596 1 Ne s 19398 19399 Vector 3 Occ=2.000000D+00 E=-6.867976D-01 19400 MO Center= 4.4D-17, 3.7D-17, 6.1D-17, r^2= 3.5D-01 19401 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19402 ----- ------------ --------------- ----- ------------ --------------- 19403 6 0.658514 1 Ne pz 4 0.397553 1 Ne px 19404 9 0.268784 1 Ne pz 5 0.239094 1 Ne py 19405 7 0.162269 1 Ne px 19406 19407 Vector 4 Occ=2.000000D+00 E=-6.867976D-01 19408 MO Center= -6.9D-18, -4.6D-17, -3.2D-18, r^2= 3.5D-01 19409 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19410 ----- ------------ --------------- ----- ------------ --------------- 19411 5 0.752884 1 Ne py 8 0.307303 1 Ne py 19412 4 -0.262286 1 Ne px 19413 19414 Vector 5 Occ=2.000000D+00 E=-6.867976D-01 19415 MO Center= -5.8D-18, -8.0D-18, 5.4D-18, r^2= 3.5D-01 19416 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19417 ----- ------------ --------------- ----- ------------ --------------- 19418 4 0.649625 1 Ne px 6 -0.449429 1 Ne pz 19419 7 0.265156 1 Ne px 9 -0.183443 1 Ne pz 19420 5 0.157658 1 Ne py 19421 19422 Vector 6 Occ=0.000000D+00 E= 9.262832D-01 19423 MO Center= -2.4D-16, 1.5D-17, -3.9D-16, r^2= 1.1D+00 19424 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19425 ----- ------------ --------------- ----- ------------ --------------- 19426 9 0.904192 1 Ne pz 6 -0.660286 1 Ne pz 19427 7 0.583060 1 Ne px 4 -0.425779 1 Ne px 19428 19429 Vector 7 Occ=0.000000D+00 E= 9.262832D-01 19430 MO Center= 2.4D-16, -2.4D-16, -2.0D-16, r^2= 1.1D+00 19431 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19432 ----- ------------ --------------- ----- ------------ --------------- 19433 8 0.747910 1 Ne py 7 -0.662605 1 Ne px 19434 5 -0.546161 1 Ne py 4 0.483867 1 Ne px 19435 9 0.400220 1 Ne pz 6 -0.292260 1 Ne pz 19436 19437 Vector 8 Occ=0.000000D+00 E= 9.262832D-01 19438 MO Center= 1.6D-17, -8.2D-17, 7.8D-17, r^2= 1.1D+00 19439 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19440 ----- ------------ --------------- ----- ------------ --------------- 19441 8 0.773403 1 Ne py 7 0.616106 1 Ne px 19442 5 -0.564777 1 Ne py 4 -0.449911 1 Ne px 19443 9 -0.425267 1 Ne pz 6 0.310551 1 Ne pz 19444 19445 Vector 9 Occ=0.000000D+00 E= 1.191774D+00 19446 MO Center= 1.0D-16, 3.7D-16, 3.0D-16, r^2= 9.3D-01 19447 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19448 ----- ------------ --------------- ----- ------------ --------------- 19449 3 2.652509 1 Ne s 2 -1.471929 1 Ne s 19450 10 -0.561626 1 Ne dxx 13 -0.561626 1 Ne dyy 19451 15 -0.561626 1 Ne dzz 19452 19453 Vector 10 Occ=0.000000D+00 E= 2.820242D+00 19454 MO Center= -3.5D-17, -3.3D-16, 7.0D-17, r^2= 4.1D-01 19455 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19456 ----- ------------ --------------- ----- ------------ --------------- 19457 13 0.874842 1 Ne dyy 10 -0.785853 1 Ne dxx 19458 14 -0.402533 1 Ne dyz 11 0.177805 1 Ne dxy 19459 12 -0.157127 1 Ne dxz 19460 19461 Vector 11 Occ=0.000000D+00 E= 2.820242D+00 19462 MO Center= -1.3D-16, 2.9D-17, 6.4D-17, r^2= 4.1D-01 19463 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19464 ----- ------------ --------------- ----- ------------ --------------- 19465 11 1.518454 1 Ne dxy 14 -0.755555 1 Ne dyz 19466 13 -0.195443 1 Ne dyy 19467 19468 Vector 12 Occ=0.000000D+00 E= 2.820242D+00 19469 MO Center= 1.6D-16, -9.4D-17, 1.8D-16, r^2= 4.1D-01 19470 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19471 ----- ------------ --------------- ----- ------------ --------------- 19472 14 1.466382 1 Ne dyz 11 0.799110 1 Ne dxy 19473 12 0.337115 1 Ne dxz 10 -0.169913 1 Ne dxx 19474 19475 Vector 13 Occ=0.000000D+00 E= 2.820242D+00 19476 MO Center= 2.1D-16, -5.0D-17, 3.7D-17, r^2= 4.1D-01 19477 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19478 ----- ------------ --------------- ----- ------------ --------------- 19479 12 1.691526 1 Ne dxz 14 -0.337936 1 Ne dyz 19480 19481 Vector 14 Occ=0.000000D+00 E= 2.820242D+00 19482 MO Center= -1.6D-18, -4.0D-17, 7.2D-17, r^2= 4.1D-01 19483 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19484 ----- ------------ --------------- ----- ------------ --------------- 19485 15 0.993987 1 Ne dzz 10 -0.575891 1 Ne dxx 19486 13 -0.418096 1 Ne dyy 19487 19488 Vector 15 Occ=0.000000D+00 E= 5.051740D+00 19489 MO Center= -7.3D-18, -5.4D-18, 4.8D-18, r^2= 5.5D-01 19490 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19491 ----- ------------ --------------- ----- ------------ --------------- 19492 3 2.623037 1 Ne s 10 -1.410362 1 Ne dxx 19493 13 -1.410362 1 Ne dyy 15 -1.410362 1 Ne dzz 19494 1 -0.438939 1 Ne s 2 0.409438 1 Ne s 19495 19496 19497 Task times cpu: 0.1s wall: 0.1s 19498 19499 19500 NWChem Input Module 19501 ------------------- 19502 19503 19504 19505 NWChem DFT Module 19506 ----------------- 19507 19508 19509 19510 19511 Summary of "ao basis" -> "ao basis" (cartesian) 19512 ------------------------------------------------------------------------------ 19513 Tag Description Shells Functions and Types 19514 ---------------- ------------------------------ ------ --------------------- 19515 Ne user specified 6 15 3s2p1d 19516 19517 19518 Caching 1-el integrals 19519 19520 General Information 19521 ------------------- 19522 SCF calculation type: DFT 19523 Wavefunction type: closed shell. 19524 No. of atoms : 1 19525 No. of electrons : 10 19526 Alpha electrons : 5 19527 Beta electrons : 5 19528 Charge : 0 19529 Spin multiplicity: 1 19530 Use of symmetry is: off; symmetry adaption is: off 19531 Maximum number of iterations: 30 19532 AO basis - number of functions: 15 19533 number of shells: 6 19534 Convergence on energy requested: 1.00D-06 19535 Convergence on density requested: 1.00D-05 19536 Convergence on gradient requested: 5.00D-04 19537 19538 XC Information 19539 -------------- 19540 Slater Exchange Functional 1.000 local 19541 VWN V Correlation Functional 1.000 local 19542 19543 Grid Information 19544 ---------------- 19545 Grid used for XC integration: medium 19546 Radial quadrature: Mura-Knowles 19547 Angular quadrature: Lebedev. 19548 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 19549 --- ---------- --------- --------- --------- 19550 Ne 0.50 49 3.0 434 19551 Grid pruning is: on 19552 Number of quadrature shells: 49 19553 Spatial weights used: Erf1 19554 19555 Convergence Information 19556 ----------------------- 19557 Convergence aids based upon iterative change in 19558 total energy or number of iterations. 19559 Levelshifting, if invoked, occurs when the 19560 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 19561 DIIS, if invoked, will attempt to extrapolate 19562 using up to (NFOCK): 10 stored Fock matrices. 19563 19564 Damping( 0%) Levelshifting(0.5) DIIS 19565 --------------- ------------------- --------------- 19566 dE on: start ASAP start 19567 dE off: 2 iters 30 iters 30 iters 19568 19569 19570 Screening Tolerance Information 19571 ------------------------------- 19572 Density screening/tol_rho: 1.00D-10 19573 AO Gaussian exp screening on grid/accAOfunc: 14 19574 CD Gaussian exp screening on grid/accCDfunc: 20 19575 XC Gaussian exp screening on grid/accXCfunc: 20 19576 Schwarz screening/accCoul: 1.00D-08 19577 19578 ================================== 19579 === Current Density Functional === 19580 ================================== 19581 19582 0.20000000 Hartree-Fock Exchange 19583 1.00000000 B3LYP (PJ Stephens, FJ Devlin, CF Chabalowski, MJ Frisch, J.Phys.Chem. 98, 11623 (1994) doi:10.1021/j100096a001) 19584 19585 Superposition of Atomic Density Guess 19586 ------------------------------------- 19587 19588 Sum of atomic energies: -128.50462544 19589 19590 Non-variational initial energy 19591 ------------------------------ 19592 19593 Total energy = -128.504625 19594 1-e energy = -182.542959 19595 2-e energy = 54.038334 19596 HOMO = -0.852610 19597 LUMO = 1.078259 19598 19599 Time after variat. SCF: 9.3 19600 Time prior to 1st pass: 9.3 19601 19602 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 19603 Record size in doubles = 12289 No. of grid_pts per rec = 3070 19604 Max. records in memory = 3 Max. recs in file = 253312716 19605 19606 19607 Memory utilization after 1st SCF pass: 19608 Heap Space remaining (MW): 13.07 13069003 19609 Stack Space remaining (MW): 13.11 13107024 19610 19611 convergence iter energy DeltaE RMS-Dens Diis-err time 19612 ---------------- ----- ----------------- --------- --------- --------- ------ 19613 d= 0,ls=0.0,diis 1 -128.9476256501 -1.29D+02 5.67D-03 5.90D-02 9.3 19614 d= 0,ls=0.0,diis 2 -128.9482232385 -5.98D-04 2.86D-03 3.94D-03 9.3 19615 d= 0,ls=0.0,diis 3 -128.9483025778 -7.93D-05 1.32D-03 2.81D-03 9.4 19616 d= 0,ls=0.0,diis 4 -128.9485032558 -2.01D-04 2.76D-06 2.27D-09 9.4 19617 d= 0,ls=0.0,diis 5 -128.9485032560 -2.48D-10 2.42D-07 9.96D-11 9.4 19618 19619 19620 Total DFT energy = -128.948503256022 19621 One electron energy = -182.419111095949 19622 Coulomb energy = 65.955772554795 19623 Exchange-Corr. energy = -12.485164714867 19624 Nuclear repulsion energy = 0.000000000000 19625 19626 Numeric. integr. density = 9.999999381576 19627 19628 Total iterative time = 0.1s 19629 19630 19631 19632 DFT Final Molecular Orbital Analysis 19633 ------------------------------------ 19634 19635 Vector 1 Occ=2.000000D+00 E=-3.097122D+01 19636 MO Center= -3.4D-18, -5.0D-18, -2.7D-18, r^2= 9.5D-03 19637 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19638 ----- ------------ --------------- ----- ------------ --------------- 19639 1 0.999269 1 Ne s 19640 19641 Vector 2 Occ=2.000000D+00 E=-1.453453D+00 19642 MO Center= -1.5D-17, -2.1D-17, 1.2D-17, r^2= 2.7D-01 19643 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19644 ----- ------------ --------------- ----- ------------ --------------- 19645 2 0.568431 1 Ne s 3 0.521966 1 Ne s 19646 1 -0.259487 1 Ne s 19647 19648 Vector 3 Occ=2.000000D+00 E=-5.690453D-01 19649 MO Center= -4.1D-17, -1.5D-17, -3.6D-17, r^2= 3.5D-01 19650 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19651 ----- ------------ --------------- ----- ------------ --------------- 19652 6 0.544150 1 Ne pz 4 0.516399 1 Ne px 19653 5 0.290883 1 Ne py 9 0.223205 1 Ne pz 19654 7 0.211822 1 Ne px 19655 19656 Vector 4 Occ=2.000000D+00 E=-5.690453D-01 19657 MO Center= 3.4D-17, 6.0D-18, -8.0D-18, r^2= 3.5D-01 19658 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19659 ----- ------------ --------------- ----- ------------ --------------- 19660 6 0.585223 1 Ne pz 4 -0.405651 1 Ne px 19661 5 -0.374623 1 Ne py 9 0.240053 1 Ne pz 19662 7 -0.166394 1 Ne px 8 -0.153667 1 Ne py 19663 19664 Vector 5 Occ=2.000000D+00 E=-5.690453D-01 19665 MO Center= -8.9D-18, -4.1D-18, 4.7D-17, r^2= 3.5D-01 19666 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19667 ----- ------------ --------------- ----- ------------ --------------- 19668 5 0.649943 1 Ne py 4 -0.464930 1 Ne px 19669 8 0.266600 1 Ne py 7 -0.190710 1 Ne px 19670 19671 Vector 6 Occ=0.000000D+00 E= 8.223173D-01 19672 MO Center= 3.8D-16, -3.1D-16, 1.5D-15, r^2= 1.1D+00 19673 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19674 ----- ------------ --------------- ----- ------------ --------------- 19675 9 1.022192 1 Ne pz 6 -0.747612 1 Ne pz 19676 7 0.251949 1 Ne px 8 -0.222285 1 Ne py 19677 4 -0.184271 1 Ne px 5 0.162575 1 Ne py 19678 19679 Vector 7 Occ=0.000000D+00 E= 8.223173D-01 19680 MO Center= -1.0D-16, 7.0D-17, -2.5D-18, r^2= 1.1D+00 19681 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19682 ----- ------------ --------------- ----- ------------ --------------- 19683 8 0.937932 1 Ne py 5 -0.685985 1 Ne py 19684 7 -0.427110 1 Ne px 4 0.312380 1 Ne px 19685 9 0.309235 1 Ne pz 6 -0.226169 1 Ne pz 19686 19687 Vector 8 Occ=0.000000D+00 E= 8.223173D-01 19688 MO Center= -7.4D-17, -1.1D-17, 3.4D-17, r^2= 1.1D+00 19689 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19690 ----- ------------ --------------- ----- ------------ --------------- 19691 7 0.954915 1 Ne px 4 -0.698407 1 Ne px 19692 8 0.478162 1 Ne py 5 -0.349719 1 Ne py 19693 19694 Vector 9 Occ=0.000000D+00 E= 1.092067D+00 19695 MO Center= -1.9D-16, 3.1D-16, -1.6D-15, r^2= 9.3D-01 19696 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19697 ----- ------------ --------------- ----- ------------ --------------- 19698 3 2.629132 1 Ne s 2 -1.477262 1 Ne s 19699 10 -0.550091 1 Ne dxx 13 -0.550091 1 Ne dyy 19700 15 -0.550091 1 Ne dzz 19701 19702 Vector 10 Occ=0.000000D+00 E= 2.675869D+00 19703 MO Center= 1.1D-16, -5.9D-17, -2.6D-17, r^2= 4.1D-01 19704 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19705 ----- ------------ --------------- ----- ------------ --------------- 19706 14 1.259505 1 Ne dyz 12 -0.870540 1 Ne dxz 19707 10 0.413778 1 Ne dxx 11 0.375839 1 Ne dxy 19708 13 -0.222011 1 Ne dyy 15 -0.191768 1 Ne dzz 19709 19710 Vector 11 Occ=0.000000D+00 E= 2.675869D+00 19711 MO Center= 2.2D-17, 1.7D-18, -1.7D-17, r^2= 4.1D-01 19712 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19713 ----- ------------ --------------- ----- ------------ --------------- 19714 12 1.359651 1 Ne dxz 14 0.780551 1 Ne dyz 19715 11 -0.486976 1 Ne dxy 10 0.311790 1 Ne dxx 19716 15 -0.213569 1 Ne dzz 19717 19718 Vector 12 Occ=0.000000D+00 E= 2.675869D+00 19719 MO Center= 7.6D-17, 1.1D-16, 2.4D-17, r^2= 4.1D-01 19720 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19721 ----- ------------ --------------- ----- ------------ --------------- 19722 13 -0.727100 1 Ne dyy 10 0.703926 1 Ne dxx 19723 14 -0.694534 1 Ne dyz 11 -0.636921 1 Ne dxy 19724 12 -0.250016 1 Ne dxz 19725 19726 Vector 13 Occ=0.000000D+00 E= 2.675869D+00 19727 MO Center= 8.6D-18, -3.5D-17, 9.2D-17, r^2= 4.1D-01 19728 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19729 ----- ------------ --------------- ----- ------------ --------------- 19730 15 0.886342 1 Ne dzz 11 -0.580187 1 Ne dxy 19731 14 0.544335 1 Ne dyz 10 -0.469309 1 Ne dxx 19732 13 -0.417033 1 Ne dyy 19733 19734 Vector 14 Occ=0.000000D+00 E= 2.675869D+00 19735 MO Center= 1.0D-16, -1.1D-16, 1.3D-17, r^2= 4.1D-01 19736 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19737 ----- ------------ --------------- ----- ------------ --------------- 19738 11 1.370881 1 Ne dxy 12 0.568732 1 Ne dxz 19739 13 -0.488338 1 Ne dyy 15 0.362595 1 Ne dzz 19740 14 -0.160341 1 Ne dyz 19741 19742 Vector 15 Occ=0.000000D+00 E= 4.849191D+00 19743 MO Center= -2.0D-17, 3.0D-18, -2.6D-17, r^2= 5.6D-01 19744 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19745 ----- ------------ --------------- ----- ------------ --------------- 19746 3 2.644025 1 Ne s 10 -1.414915 1 Ne dxx 19747 13 -1.414915 1 Ne dyy 15 -1.414915 1 Ne dzz 19748 1 -0.439562 1 Ne s 2 0.396703 1 Ne s 19749 19750 19751 Task times cpu: 0.1s wall: 0.1s 19752 19753 19754 NWChem Input Module 19755 ------------------- 19756 19757 19758 19759 NWChem DFT Module 19760 ----------------- 19761 19762 19763 19764 19765 Summary of "ao basis" -> "ao basis" (cartesian) 19766 ------------------------------------------------------------------------------ 19767 Tag Description Shells Functions and Types 19768 ---------------- ------------------------------ ------ --------------------- 19769 Ne user specified 6 15 3s2p1d 19770 19771 19772 Caching 1-el integrals 19773 19774 General Information 19775 ------------------- 19776 SCF calculation type: DFT 19777 Wavefunction type: closed shell. 19778 No. of atoms : 1 19779 No. of electrons : 10 19780 Alpha electrons : 5 19781 Beta electrons : 5 19782 Charge : 0 19783 Spin multiplicity: 1 19784 Use of symmetry is: off; symmetry adaption is: off 19785 Maximum number of iterations: 30 19786 AO basis - number of functions: 15 19787 number of shells: 6 19788 Convergence on energy requested: 1.00D-06 19789 Convergence on density requested: 1.00D-05 19790 Convergence on gradient requested: 5.00D-04 19791 19792 XC Information 19793 -------------- 19794 Slater Exchange Functional 1.000 local 19795 VWN V Correlation Functional 1.000 local 19796 19797 Grid Information 19798 ---------------- 19799 Grid used for XC integration: medium 19800 Radial quadrature: Mura-Knowles 19801 Angular quadrature: Lebedev. 19802 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 19803 --- ---------- --------- --------- --------- 19804 Ne 0.50 49 3.0 434 19805 Grid pruning is: on 19806 Number of quadrature shells: 49 19807 Spatial weights used: Erf1 19808 19809 Convergence Information 19810 ----------------------- 19811 Convergence aids based upon iterative change in 19812 total energy or number of iterations. 19813 Levelshifting, if invoked, occurs when the 19814 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 19815 DIIS, if invoked, will attempt to extrapolate 19816 using up to (NFOCK): 10 stored Fock matrices. 19817 19818 Damping( 0%) Levelshifting(0.5) DIIS 19819 --------------- ------------------- --------------- 19820 dE on: start ASAP start 19821 dE off: 2 iters 30 iters 30 iters 19822 19823 19824 Screening Tolerance Information 19825 ------------------------------- 19826 Density screening/tol_rho: 1.00D-10 19827 AO Gaussian exp screening on grid/accAOfunc: 14 19828 CD Gaussian exp screening on grid/accCDfunc: 20 19829 XC Gaussian exp screening on grid/accXCfunc: 20 19830 Schwarz screening/accCoul: 1.00D-08 19831 19832 ================================== 19833 === Current Density Functional === 19834 ================================== 19835 19836 0.20000000 Hartree-Fock Exchange 19837 1.00000000 B3P86 (unpublished analog of B3LYP) 19838 19839 Superposition of Atomic Density Guess 19840 ------------------------------------- 19841 19842 Sum of atomic energies: -128.50462544 19843 19844 Non-variational initial energy 19845 ------------------------------ 19846 19847 Total energy = -128.504625 19848 1-e energy = -182.542959 19849 2-e energy = 54.038334 19850 HOMO = -0.852610 19851 LUMO = 1.078259 19852 19853 Time after variat. SCF: 9.4 19854 Time prior to 1st pass: 9.4 19855 19856 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 19857 Record size in doubles = 12289 No. of grid_pts per rec = 3070 19858 Max. records in memory = 3 Max. recs in file = 253312716 19859 19860 19861 Memory utilization after 1st SCF pass: 19862 Heap Space remaining (MW): 13.07 13069003 19863 Stack Space remaining (MW): 13.11 13107024 19864 19865 convergence iter energy DeltaE RMS-Dens Diis-err time 19866 ---------------- ----- ----------------- --------- --------- --------- ------ 19867 d= 0,ls=0.0,diis 1 -129.1178594107 -1.29D+02 4.77D-03 5.16D-02 9.5 19868 d= 0,ls=0.0,diis 2 -129.1183628640 -5.03D-04 2.41D-03 2.80D-03 9.5 19869 d= 0,ls=0.0,diis 3 -129.1184217973 -5.89D-05 1.11D-03 1.97D-03 9.5 19870 d= 0,ls=0.0,diis 4 -129.1185628407 -1.41D-04 2.82D-06 1.84D-09 9.5 19871 d= 0,ls=0.0,diis 5 -129.1185628409 -1.84D-10 1.91D-07 6.44D-11 9.5 19872 19873 19874 Total DFT energy = -129.118562840865 19875 One electron energy = -182.435641132413 19876 Coulomb energy = 65.974768735230 19877 Exchange-Corr. energy = -12.657690443681 19878 Nuclear repulsion energy = 0.000000000000 19879 19880 Numeric. integr. density = 9.999999383615 19881 19882 Total iterative time = 0.1s 19883 19884 19885 19886 DFT Final Molecular Orbital Analysis 19887 ------------------------------------ 19888 19889 Vector 1 Occ=2.000000D+00 E=-3.097712D+01 19890 MO Center= 6.9D-18, 9.0D-18, 1.3D-19, r^2= 9.5D-03 19891 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19892 ----- ------------ --------------- ----- ------------ --------------- 19893 1 0.999341 1 Ne s 19894 19895 Vector 2 Occ=2.000000D+00 E=-1.478825D+00 19896 MO Center= 1.8D-17, -1.2D-16, 1.7D-17, r^2= 2.7D-01 19897 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19898 ----- ------------ --------------- ----- ------------ --------------- 19899 2 0.568973 1 Ne s 3 0.518105 1 Ne s 19900 1 -0.259042 1 Ne s 19901 19902 Vector 3 Occ=2.000000D+00 E=-5.898822D-01 19903 MO Center= -6.3D-17, 4.0D-17, -4.3D-17, r^2= 3.5D-01 19904 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19905 ----- ------------ --------------- ----- ------------ --------------- 19906 4 0.567953 1 Ne px 6 0.541239 1 Ne pz 19907 7 0.232472 1 Ne px 9 0.221538 1 Ne pz 19908 5 -0.180300 1 Ne py 19909 19910 Vector 4 Occ=2.000000D+00 E=-5.898822D-01 19911 MO Center= 1.8D-17, 2.5D-17, -4.1D-17, r^2= 3.5D-01 19912 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19913 ----- ------------ --------------- ----- ------------ --------------- 19914 6 -0.588166 1 Ne pz 4 0.548263 1 Ne px 19915 9 -0.240746 1 Ne pz 7 0.224413 1 Ne px 19916 19917 Vector 5 Occ=2.000000D+00 E=-5.898822D-01 19918 MO Center= 2.8D-17, 1.0D-16, 3.0D-17, r^2= 3.5D-01 19919 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19920 ----- ------------ --------------- ----- ------------ --------------- 19921 5 0.783597 1 Ne py 8 0.320739 1 Ne py 19922 4 0.157655 1 Ne px 19923 19924 Vector 6 Occ=0.000000D+00 E= 8.130935D-01 19925 MO Center= -2.3D-16, -2.5D-16, -3.9D-16, r^2= 1.1D+00 19926 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19927 ----- ------------ --------------- ----- ------------ --------------- 19928 9 0.748573 1 Ne pz 8 0.612509 1 Ne py 19929 6 -0.547126 1 Ne pz 7 0.471798 1 Ne px 19930 5 -0.447678 1 Ne py 4 -0.344833 1 Ne px 19931 19932 Vector 7 Occ=0.000000D+00 E= 8.130935D-01 19933 MO Center= 1.1D-16, -4.3D-16, 2.9D-16, r^2= 1.1D+00 19934 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19935 ----- ------------ --------------- ----- ------------ --------------- 19936 8 0.874963 1 Ne py 5 -0.639504 1 Ne py 19937 9 -0.597916 1 Ne pz 6 0.437012 1 Ne pz 19938 7 -0.187239 1 Ne px 19939 19940 Vector 8 Occ=0.000000D+00 E= 8.130935D-01 19941 MO Center= -1.8D-16, -2.3D-17, 6.5D-17, r^2= 1.1D+00 19942 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19943 ----- ------------ --------------- ----- ------------ --------------- 19944 7 0.948931 1 Ne px 4 -0.693567 1 Ne px 19945 9 -0.490160 1 Ne pz 6 0.358254 1 Ne pz 19946 19947 Vector 9 Occ=0.000000D+00 E= 1.075214D+00 19948 MO Center= 2.4D-16, 5.7D-16, -1.3D-16, r^2= 9.3D-01 19949 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19950 ----- ------------ --------------- ----- ------------ --------------- 19951 3 2.626074 1 Ne s 2 -1.477426 1 Ne s 19952 10 -0.548286 1 Ne dxx 13 -0.548286 1 Ne dyy 19953 15 -0.548286 1 Ne dzz 19954 19955 Vector 10 Occ=0.000000D+00 E= 2.647966D+00 19956 MO Center= 8.9D-18, -2.6D-17, 1.8D-18, r^2= 4.1D-01 19957 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19958 ----- ------------ --------------- ----- ------------ --------------- 19959 14 1.114963 1 Ne dyz 11 0.809434 1 Ne dxy 19960 12 -0.534265 1 Ne dxz 13 0.499645 1 Ne dyy 19961 10 -0.379530 1 Ne dxx 19962 19963 Vector 11 Occ=0.000000D+00 E= 2.647966D+00 19964 MO Center= 4.6D-17, 1.9D-16, -9.1D-17, r^2= 4.1D-01 19965 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19966 ----- ------------ --------------- ----- ------------ --------------- 19967 12 -0.947065 1 Ne dxz 11 0.867210 1 Ne dxy 19968 13 -0.610948 1 Ne dyy 10 0.532869 1 Ne dxx 19969 14 -0.156222 1 Ne dyz 19970 19971 Vector 12 Occ=0.000000D+00 E= 2.647966D+00 19972 MO Center= -1.9D-17, 5.9D-18, 4.0D-17, r^2= 4.1D-01 19973 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19974 ----- ------------ --------------- ----- ------------ --------------- 19975 14 1.301563 1 Ne dyz 11 -0.645477 1 Ne dxy 19976 10 0.464388 1 Ne dxx 13 -0.436300 1 Ne dyy 19977 12 0.275110 1 Ne dxz 19978 19979 Vector 13 Occ=0.000000D+00 E= 2.647966D+00 19980 MO Center= 3.1D-17, -4.9D-17, 1.6D-16, r^2= 4.1D-01 19981 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19982 ----- ------------ --------------- ----- ------------ --------------- 19983 15 0.916852 1 Ne dzz 12 0.512077 1 Ne dxz 19984 10 -0.485392 1 Ne dxx 13 -0.431460 1 Ne dyy 19985 11 0.417977 1 Ne dxy 14 0.195726 1 Ne dyz 19986 19987 Vector 14 Occ=0.000000D+00 E= 2.647966D+00 19988 MO Center= 5.8D-17, 4.2D-17, 6.7D-17, r^2= 4.1D-01 19989 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19990 ----- ------------ --------------- ----- ------------ --------------- 19991 12 1.216437 1 Ne dxz 11 1.000708 1 Ne dxy 19992 15 -0.371576 1 Ne dzz 10 0.347484 1 Ne dxx 19993 19994 Vector 15 Occ=0.000000D+00 E= 4.830389D+00 19995 MO Center= 7.4D-18, 9.2D-18, 5.3D-18, r^2= 5.6D-01 19996 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19997 ----- ------------ --------------- ----- ------------ --------------- 19998 3 2.647821 1 Ne s 10 -1.415611 1 Ne dxx 19999 13 -1.415611 1 Ne dyy 15 -1.415611 1 Ne dzz 20000 1 -0.439658 1 Ne s 2 0.395314 1 Ne s 20001 20002 20003 Task times cpu: 0.1s wall: 0.1s 20004 20005 20006 NWChem Input Module 20007 ------------------- 20008 20009 20010 20011 NWChem DFT Module 20012 ----------------- 20013 20014 20015 20016 20017 Summary of "ao basis" -> "ao basis" (cartesian) 20018 ------------------------------------------------------------------------------ 20019 Tag Description Shells Functions and Types 20020 ---------------- ------------------------------ ------ --------------------- 20021 Ne user specified 6 15 3s2p1d 20022 20023 20024 Caching 1-el integrals 20025 20026 General Information 20027 ------------------- 20028 SCF calculation type: DFT 20029 Wavefunction type: closed shell. 20030 No. of atoms : 1 20031 No. of electrons : 10 20032 Alpha electrons : 5 20033 Beta electrons : 5 20034 Charge : 0 20035 Spin multiplicity: 1 20036 Use of symmetry is: off; symmetry adaption is: off 20037 Maximum number of iterations: 30 20038 AO basis - number of functions: 15 20039 number of shells: 6 20040 Convergence on energy requested: 1.00D-06 20041 Convergence on density requested: 1.00D-05 20042 Convergence on gradient requested: 5.00D-04 20043 20044 XC Information 20045 -------------- 20046 Slater Exchange Functional 1.000 local 20047 VWN V Correlation Functional 1.000 local 20048 20049 Grid Information 20050 ---------------- 20051 Grid used for XC integration: medium 20052 Radial quadrature: Mura-Knowles 20053 Angular quadrature: Lebedev. 20054 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 20055 --- ---------- --------- --------- --------- 20056 Ne 0.50 49 3.0 434 20057 Grid pruning is: on 20058 Number of quadrature shells: 49 20059 Spatial weights used: Erf1 20060 20061 Convergence Information 20062 ----------------------- 20063 Convergence aids based upon iterative change in 20064 total energy or number of iterations. 20065 Levelshifting, if invoked, occurs when the 20066 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 20067 DIIS, if invoked, will attempt to extrapolate 20068 using up to (NFOCK): 10 stored Fock matrices. 20069 20070 Damping( 0%) Levelshifting(0.5) DIIS 20071 --------------- ------------------- --------------- 20072 dE on: start ASAP start 20073 dE off: 2 iters 30 iters 30 iters 20074 20075 20076 Screening Tolerance Information 20077 ------------------------------- 20078 Density screening/tol_rho: 1.00D-10 20079 AO Gaussian exp screening on grid/accAOfunc: 14 20080 CD Gaussian exp screening on grid/accCDfunc: 20 20081 XC Gaussian exp screening on grid/accXCfunc: 20 20082 Schwarz screening/accCoul: 1.00D-08 20083 20084 ================================== 20085 === Current Density Functional === 20086 ================================== 20087 20088 0.20000000 Hartree-Fock Exchange 20089 1.00000000 B3PW91 (unpublished analog of B3LYP) 20090 20091 Superposition of Atomic Density Guess 20092 ------------------------------------- 20093 20094 Sum of atomic energies: -128.50462544 20095 20096 Non-variational initial energy 20097 ------------------------------ 20098 20099 Total energy = -128.504625 20100 1-e energy = -182.542959 20101 2-e energy = 54.038334 20102 HOMO = -0.852610 20103 LUMO = 1.078259 20104 20105 Time after variat. SCF: 9.6 20106 Time prior to 1st pass: 9.6 20107 20108 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 20109 Record size in doubles = 12289 No. of grid_pts per rec = 3070 20110 Max. records in memory = 3 Max. recs in file = 253312716 20111 20112 20113 Memory utilization after 1st SCF pass: 20114 Heap Space remaining (MW): 13.07 13069003 20115 Stack Space remaining (MW): 13.11 13107024 20116 20117 convergence iter energy DeltaE RMS-Dens Diis-err time 20118 ---------------- ----- ----------------- --------- --------- --------- ------ 20119 d= 0,ls=0.0,diis 1 -128.9052187197 -1.29D+02 4.50D-03 5.46D-02 9.6 20120 d= 0,ls=0.0,diis 2 -128.9057430653 -5.24D-04 2.22D-03 2.28D-03 9.6 20121 d= 0,ls=0.0,diis 3 -128.9057805899 -3.75D-05 1.05D-03 1.75D-03 9.7 20122 d= 0,ls=0.0,diis 4 -128.9059058864 -1.25D-04 2.94D-06 2.60D-09 9.7 20123 d= 0,ls=0.0,diis 5 -128.9059058867 -2.22D-10 2.11D-07 7.79D-11 9.7 20124 20125 20126 Total DFT energy = -128.905905886662 20127 One electron energy = -182.447162487123 20128 Coulomb energy = 65.987734069547 20129 Exchange-Corr. energy = -12.446477469086 20130 Nuclear repulsion energy = 0.000000000000 20131 20132 Numeric. integr. density = 9.999999385183 20133 20134 Total iterative time = 0.1s 20135 20136 20137 20138 DFT Final Molecular Orbital Analysis 20139 ------------------------------------ 20140 20141 Vector 1 Occ=2.000000D+00 E=-3.095063D+01 20142 MO Center= -3.5D-18, -1.2D-19, 1.2D-18, r^2= 9.5D-03 20143 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20144 ----- ------------ --------------- ----- ------------ --------------- 20145 1 0.999287 1 Ne s 20146 20147 Vector 2 Occ=2.000000D+00 E=-1.456028D+00 20148 MO Center= 2.0D-17, -3.0D-17, 2.8D-18, r^2= 2.7D-01 20149 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20150 ----- ------------ --------------- ----- ------------ --------------- 20151 2 0.568935 1 Ne s 3 0.517391 1 Ne s 20152 1 -0.259002 1 Ne s 20153 20154 Vector 3 Occ=2.000000D+00 E=-5.678923D-01 20155 MO Center= 9.6D-17, -3.9D-17, 7.6D-17, r^2= 3.5D-01 20156 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20157 ----- ------------ --------------- ----- ------------ --------------- 20158 6 0.617968 1 Ne pz 4 0.475075 1 Ne px 20159 9 0.252526 1 Ne pz 5 0.202312 1 Ne py 20160 7 0.194135 1 Ne px 20161 20162 Vector 4 Occ=2.000000D+00 E=-5.678923D-01 20163 MO Center= 8.0D-17, -5.1D-18, -6.3D-17, r^2= 3.5D-01 20164 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20165 ----- ------------ --------------- ----- ------------ --------------- 20166 4 0.595555 1 Ne px 6 -0.514100 1 Ne pz 20167 7 0.243368 1 Ne px 9 -0.210082 1 Ne pz 20168 5 0.171832 1 Ne py 20169 20170 Vector 5 Occ=2.000000D+00 E=-5.678923D-01 20171 MO Center= -9.1D-18, 1.8D-17, 5.4D-17, r^2= 3.5D-01 20172 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20173 ----- ------------ --------------- ----- ------------ --------------- 20174 5 0.760299 1 Ne py 8 0.310688 1 Ne py 20175 4 -0.261014 1 Ne px 20176 20177 Vector 6 Occ=0.000000D+00 E= 8.357045D-01 20178 MO Center= 9.7D-18, -1.9D-17, 2.8D-17, r^2= 1.1D+00 20179 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20180 ----- ------------ --------------- ----- ------------ --------------- 20181 7 0.835427 1 Ne px 9 0.676841 1 Ne pz 20182 4 -0.610291 1 Ne px 6 -0.494442 1 Ne pz 20183 20184 Vector 7 Occ=0.000000D+00 E= 8.357045D-01 20185 MO Center= -3.9D-18, 1.0D-17, -1.6D-17, r^2= 1.1D+00 20186 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20187 ----- ------------ --------------- ----- ------------ --------------- 20188 9 0.719058 1 Ne pz 8 -0.583294 1 Ne py 20189 7 -0.548746 1 Ne px 6 -0.525282 1 Ne pz 20190 5 0.426104 1 Ne py 4 0.400867 1 Ne px 20191 20192 Vector 8 Occ=0.000000D+00 E= 8.357045D-01 20193 MO Center= 4.8D-17, -9.1D-17, -3.6D-17, r^2= 1.1D+00 20194 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20195 ----- ------------ --------------- ----- ------------ --------------- 20196 8 0.903228 1 Ne py 5 -0.659821 1 Ne py 20197 9 0.428065 1 Ne pz 7 -0.399171 1 Ne px 20198 6 -0.312707 1 Ne pz 4 0.291600 1 Ne px 20199 20200 Vector 9 Occ=0.000000D+00 E= 1.099209D+00 20201 MO Center= -1.1D-16, 1.1D-16, 1.5D-16, r^2= 9.3D-01 20202 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20203 ----- ------------ --------------- ----- ------------ --------------- 20204 3 2.625798 1 Ne s 2 -1.477449 1 Ne s 20205 10 -0.548129 1 Ne dxx 13 -0.548129 1 Ne dyy 20206 15 -0.548129 1 Ne dzz 20207 20208 Vector 10 Occ=0.000000D+00 E= 2.669946D+00 20209 MO Center= -4.3D-17, -7.3D-17, -2.0D-17, r^2= 4.1D-01 20210 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20211 ----- ------------ --------------- ----- ------------ --------------- 20212 14 1.410727 1 Ne dyz 11 0.701984 1 Ne dxy 20213 13 0.409933 1 Ne dyy 10 -0.241440 1 Ne dxx 20214 15 -0.168492 1 Ne dzz 20215 20216 Vector 11 Occ=0.000000D+00 E= 2.669946D+00 20217 MO Center= -4.2D-17, -1.2D-17, 1.2D-17, r^2= 4.1D-01 20218 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20219 ----- ------------ --------------- ----- ------------ --------------- 20220 11 1.265362 1 Ne dxy 12 -0.586776 1 Ne dxz 20221 10 0.517800 1 Ne dxx 13 -0.500489 1 Ne dyy 20222 20223 Vector 12 Occ=0.000000D+00 E= 2.669946D+00 20224 MO Center= 1.1D-16, -3.2D-17, -2.7D-19, r^2= 4.1D-01 20225 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20226 ----- ------------ --------------- ----- ------------ --------------- 20227 12 1.517843 1 Ne dxz 10 0.431376 1 Ne dxx 20228 13 -0.363844 1 Ne dyy 14 0.208093 1 Ne dyz 20229 20230 Vector 13 Occ=0.000000D+00 E= 2.669946D+00 20231 MO Center= 4.6D-18, 3.1D-16, -4.1D-17, r^2= 4.1D-01 20232 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20233 ----- ------------ --------------- ----- ------------ --------------- 20234 14 0.973510 1 Ne dyz 11 -0.882914 1 Ne dxy 20235 13 -0.565964 1 Ne dyy 12 -0.539661 1 Ne dxz 20236 10 0.354679 1 Ne dxx 15 0.211285 1 Ne dzz 20237 20238 Vector 14 Occ=0.000000D+00 E= 2.669946D+00 20239 MO Center= 1.7D-18, 1.0D-17, 2.9D-18, r^2= 4.1D-01 20240 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20241 ----- ------------ --------------- ----- ------------ --------------- 20242 15 0.960265 1 Ne dzz 10 -0.601421 1 Ne dxx 20243 13 -0.358844 1 Ne dyy 11 0.346045 1 Ne dxy 20244 12 0.230217 1 Ne dxz 20245 20246 Vector 15 Occ=0.000000D+00 E= 4.854453D+00 20247 MO Center= 5.1D-18, 1.7D-17, -5.2D-18, r^2= 5.6D-01 20248 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20249 ----- ------------ --------------- ----- ------------ --------------- 20250 3 2.648234 1 Ne s 10 -1.415671 1 Ne dxx 20251 13 -1.415671 1 Ne dyy 15 -1.415671 1 Ne dzz 20252 1 -0.439804 1 Ne s 2 0.395282 1 Ne s 20253 20254 20255 Task times cpu: 0.2s wall: 0.2s 20256 20257 20258 NWChem Input Module 20259 ------------------- 20260 20261 20262 20263 NWChem DFT Module 20264 ----------------- 20265 20266 20267 20268 20269 Summary of "ao basis" -> "ao basis" (cartesian) 20270 ------------------------------------------------------------------------------ 20271 Tag Description Shells Functions and Types 20272 ---------------- ------------------------------ ------ --------------------- 20273 Ne user specified 6 15 3s2p1d 20274 20275 20276 Caching 1-el integrals 20277 20278 General Information 20279 ------------------- 20280 SCF calculation type: DFT 20281 Wavefunction type: closed shell. 20282 No. of atoms : 1 20283 No. of electrons : 10 20284 Alpha electrons : 5 20285 Beta electrons : 5 20286 Charge : 0 20287 Spin multiplicity: 1 20288 Use of symmetry is: off; symmetry adaption is: off 20289 Maximum number of iterations: 30 20290 AO basis - number of functions: 15 20291 number of shells: 6 20292 Convergence on energy requested: 1.00D-06 20293 Convergence on density requested: 1.00D-05 20294 Convergence on gradient requested: 5.00D-04 20295 20296 XC Information 20297 -------------- 20298 Slater Exchange Functional 1.000 local 20299 VWN V Correlation Functional 1.000 local 20300 20301 Grid Information 20302 ---------------- 20303 Grid used for XC integration: medium 20304 Radial quadrature: Mura-Knowles 20305 Angular quadrature: Lebedev. 20306 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 20307 --- ---------- --------- --------- --------- 20308 Ne 0.50 49 3.0 434 20309 Grid pruning is: on 20310 Number of quadrature shells: 49 20311 Spatial weights used: Erf1 20312 20313 Convergence Information 20314 ----------------------- 20315 Convergence aids based upon iterative change in 20316 total energy or number of iterations. 20317 Levelshifting, if invoked, occurs when the 20318 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 20319 DIIS, if invoked, will attempt to extrapolate 20320 using up to (NFOCK): 10 stored Fock matrices. 20321 20322 Damping( 0%) Levelshifting(0.5) DIIS 20323 --------------- ------------------- --------------- 20324 dE on: start ASAP start 20325 dE off: 2 iters 30 iters 30 iters 20326 20327 20328 Screening Tolerance Information 20329 ------------------------------- 20330 Density screening/tol_rho: 1.00D-10 20331 AO Gaussian exp screening on grid/accAOfunc: 14 20332 CD Gaussian exp screening on grid/accCDfunc: 20 20333 XC Gaussian exp screening on grid/accXCfunc: 20 20334 Schwarz screening/accCoul: 1.00D-08 20335 20336 ================================== 20337 === Current Density Functional === 20338 ================================== 20339 20340 0.19430000 Hartree-Fock Exchange 20341 1.00000000 B97 (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) 20342 20343 Superposition of Atomic Density Guess 20344 ------------------------------------- 20345 20346 Sum of atomic energies: -128.50462544 20347 20348 Non-variational initial energy 20349 ------------------------------ 20350 20351 Total energy = -128.504625 20352 1-e energy = -182.542959 20353 2-e energy = 54.038334 20354 HOMO = -0.852610 20355 LUMO = 1.078259 20356 20357 Time after variat. SCF: 9.7 20358 Time prior to 1st pass: 9.7 20359 20360 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 20361 Record size in doubles = 12289 No. of grid_pts per rec = 3070 20362 Max. records in memory = 3 Max. recs in file = 253312716 20363 20364 20365 Memory utilization after 1st SCF pass: 20366 Heap Space remaining (MW): 13.07 13069003 20367 Stack Space remaining (MW): 13.11 13107024 20368 20369 convergence iter energy DeltaE RMS-Dens Diis-err time 20370 ---------------- ----- ----------------- --------- --------- --------- ------ 20371 d= 0,ls=0.0,diis 1 -128.9081091920 -1.29D+02 4.10D-03 4.71D-02 9.8 20372 d= 0,ls=0.0,diis 2 -128.9085219343 -4.13D-04 2.26D-03 2.41D-03 9.8 20373 d= 0,ls=0.0,diis 3 -128.9085667590 -4.48D-05 1.06D-03 1.77D-03 9.8 20374 d= 0,ls=0.0,diis 4 -128.9086934922 -1.27D-04 2.32D-06 3.18D-09 9.8 20375 d= 0,ls=0.0,diis 5 -128.9086934925 -2.94D-10 1.66D-07 4.67D-11 9.9 20376 20377 20378 Total DFT energy = -128.908693492480 20379 One electron energy = -182.445711030751 20380 Coulomb energy = 65.986626599395 20381 Exchange-Corr. energy = -12.449609061124 20382 Nuclear repulsion energy = 0.000000000000 20383 20384 Numeric. integr. density = 9.999999383564 20385 20386 Total iterative time = 0.1s 20387 20388 20389 20390 DFT Final Molecular Orbital Analysis 20391 ------------------------------------ 20392 20393 Vector 1 Occ=2.000000D+00 E=-3.093400D+01 20394 MO Center= -5.9D-19, -2.5D-18, 2.0D-19, r^2= 9.5D-03 20395 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20396 ----- ------------ --------------- ----- ------------ --------------- 20397 1 0.999388 1 Ne s 20398 20399 Vector 2 Occ=2.000000D+00 E=-1.451569D+00 20400 MO Center= 4.3D-17, 2.1D-17, -1.5D-17, r^2= 2.7D-01 20401 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20402 ----- ------------ --------------- ----- ------------ --------------- 20403 2 0.570936 1 Ne s 3 0.514250 1 Ne s 20404 1 -0.258942 1 Ne s 20405 20406 Vector 3 Occ=2.000000D+00 E=-5.613416D-01 20407 MO Center= -1.0D-16, 8.3D-17, 3.1D-17, r^2= 3.5D-01 20408 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20409 ----- ------------ --------------- ----- ------------ --------------- 20410 4 0.726749 1 Ne px 7 0.297492 1 Ne px 20411 5 -0.290594 1 Ne py 6 -0.188116 1 Ne pz 20412 20413 Vector 4 Occ=2.000000D+00 E=-5.613416D-01 20414 MO Center= 3.7D-18, -1.1D-17, 4.7D-17, r^2= 3.5D-01 20415 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20416 ----- ------------ --------------- ----- ------------ --------------- 20417 6 0.778019 1 Ne pz 9 0.318479 1 Ne pz 20418 4 0.206241 1 Ne px 20419 20420 Vector 5 Occ=2.000000D+00 E=-5.613416D-01 20421 MO Center= 1.2D-17, -3.2D-17, 3.1D-17, r^2= 3.5D-01 20422 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20423 ----- ------------ --------------- ----- ------------ --------------- 20424 5 0.750602 1 Ne py 8 0.307256 1 Ne py 20425 4 0.278024 1 Ne px 20426 20427 Vector 6 Occ=0.000000D+00 E= 8.371963D-01 20428 MO Center= 7.0D-17, -4.2D-17, 1.1D-17, r^2= 1.1D+00 20429 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20430 ----- ------------ --------------- ----- ------------ --------------- 20431 9 0.883661 1 Ne pz 6 -0.645876 1 Ne pz 20432 7 0.610838 1 Ne px 4 -0.446467 1 Ne px 20433 20434 Vector 7 Occ=0.000000D+00 E= 8.371963D-01 20435 MO Center= 7.5D-16, -1.5D-16, -5.7D-16, r^2= 1.1D+00 20436 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20437 ----- ------------ --------------- ----- ------------ --------------- 20438 7 0.873393 1 Ne px 4 -0.638371 1 Ne px 20439 9 -0.587447 1 Ne pz 6 0.429370 1 Ne pz 20440 8 -0.224057 1 Ne py 5 0.163765 1 Ne py 20441 20442 Vector 8 Occ=0.000000D+00 E= 8.371963D-01 20443 MO Center= -1.5D-16, -9.3D-16, 1.9D-16, r^2= 1.1D+00 20444 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20445 ----- ------------ --------------- ----- ------------ --------------- 20446 8 1.050609 1 Ne py 5 -0.767900 1 Ne py 20447 9 -0.179328 1 Ne pz 20448 20449 Vector 9 Occ=0.000000D+00 E= 1.102829D+00 20450 MO Center= -6.7D-16, 1.1D-15, 3.3D-16, r^2= 9.3D-01 20451 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20452 ----- ------------ --------------- ----- ------------ --------------- 20453 3 2.627540 1 Ne s 2 -1.476537 1 Ne s 20454 10 -0.548690 1 Ne dxx 13 -0.548690 1 Ne dyy 20455 15 -0.548690 1 Ne dzz 20456 20457 Vector 10 Occ=0.000000D+00 E= 2.671454D+00 20458 MO Center= -9.8D-17, -9.2D-17, -3.5D-18, r^2= 4.1D-01 20459 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20460 ----- ------------ --------------- ----- ------------ --------------- 20461 14 1.262012 1 Ne dyz 10 -0.614878 1 Ne dxx 20462 15 0.466336 1 Ne dzz 11 -0.357627 1 Ne dxy 20463 12 -0.210269 1 Ne dxz 20464 20465 Vector 11 Occ=0.000000D+00 E= 2.671454D+00 20466 MO Center= 1.6D-16, 3.8D-17, -8.6D-19, r^2= 4.1D-01 20467 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20468 ----- ------------ --------------- ----- ------------ --------------- 20469 11 1.261010 1 Ne dxy 12 -0.737889 1 Ne dxz 20470 14 0.669220 1 Ne dyz 10 0.341972 1 Ne dxx 20471 13 -0.300101 1 Ne dyy 20472 20473 Vector 12 Occ=0.000000D+00 E= 2.671454D+00 20474 MO Center= 1.6D-17, -4.8D-17, 5.3D-17, r^2= 4.1D-01 20475 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20476 ----- ------------ --------------- ----- ------------ --------------- 20477 13 0.905271 1 Ne dyy 15 -0.745655 1 Ne dzz 20478 12 -0.382962 1 Ne dxz 14 0.163178 1 Ne dyz 20479 10 -0.159616 1 Ne dxx 11 0.157243 1 Ne dxy 20480 20481 Vector 13 Occ=0.000000D+00 E= 2.671454D+00 20482 MO Center= 1.7D-17, -3.3D-17, 3.7D-17, r^2= 4.1D-01 20483 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20484 ----- ------------ --------------- ----- ------------ --------------- 20485 11 0.947518 1 Ne dxy 14 -0.791560 1 Ne dyz 20486 10 -0.690824 1 Ne dxx 15 0.449971 1 Ne dzz 20487 13 0.240853 1 Ne dyy 20488 20489 Vector 14 Occ=0.000000D+00 E= 2.671454D+00 20490 MO Center= 3.9D-17, 3.3D-17, 3.9D-17, r^2= 4.1D-01 20491 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20492 ----- ------------ --------------- ----- ------------ --------------- 20493 12 1.504808 1 Ne dxz 11 0.599533 1 Ne dxy 20494 14 0.553423 1 Ne dyz 20495 20496 Vector 15 Occ=0.000000D+00 E= 4.854557D+00 20497 MO Center= 1.8D-17, 3.7D-17, -2.1D-17, r^2= 5.6D-01 20498 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20499 ----- ------------ --------------- ----- ------------ --------------- 20500 3 2.647116 1 Ne s 10 -1.415452 1 Ne dxx 20501 13 -1.415452 1 Ne dyy 15 -1.415452 1 Ne dzz 20502 1 -0.439615 1 Ne s 2 0.395803 1 Ne s 20503 20504 20505 Task times cpu: 0.2s wall: 0.2s 20506 20507 20508 NWChem Input Module 20509 ------------------- 20510 20511 20512 20513 NWChem DFT Module 20514 ----------------- 20515 20516 20517 20518 20519 Summary of "ao basis" -> "ao basis" (cartesian) 20520 ------------------------------------------------------------------------------ 20521 Tag Description Shells Functions and Types 20522 ---------------- ------------------------------ ------ --------------------- 20523 Ne user specified 6 15 3s2p1d 20524 20525 20526 Caching 1-el integrals 20527 20528 General Information 20529 ------------------- 20530 SCF calculation type: DFT 20531 Wavefunction type: closed shell. 20532 No. of atoms : 1 20533 No. of electrons : 10 20534 Alpha electrons : 5 20535 Beta electrons : 5 20536 Charge : 0 20537 Spin multiplicity: 1 20538 Use of symmetry is: off; symmetry adaption is: off 20539 Maximum number of iterations: 30 20540 AO basis - number of functions: 15 20541 number of shells: 6 20542 Convergence on energy requested: 1.00D-06 20543 Convergence on density requested: 1.00D-05 20544 Convergence on gradient requested: 5.00D-04 20545 20546 XC Information 20547 -------------- 20548 Slater Exchange Functional 1.000 local 20549 VWN V Correlation Functional 1.000 local 20550 20551 Grid Information 20552 ---------------- 20553 Grid used for XC integration: medium 20554 Radial quadrature: Mura-Knowles 20555 Angular quadrature: Lebedev. 20556 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 20557 --- ---------- --------- --------- --------- 20558 Ne 0.50 49 3.0 434 20559 Grid pruning is: on 20560 Number of quadrature shells: 49 20561 Spatial weights used: Erf1 20562 20563 Convergence Information 20564 ----------------------- 20565 Convergence aids based upon iterative change in 20566 total energy or number of iterations. 20567 Levelshifting, if invoked, occurs when the 20568 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 20569 DIIS, if invoked, will attempt to extrapolate 20570 using up to (NFOCK): 10 stored Fock matrices. 20571 20572 Damping( 0%) Levelshifting(0.5) DIIS 20573 --------------- ------------------- --------------- 20574 dE on: start ASAP start 20575 dE off: 2 iters 30 iters 30 iters 20576 20577 20578 Screening Tolerance Information 20579 ------------------------------- 20580 Density screening/tol_rho: 1.00D-10 20581 AO Gaussian exp screening on grid/accAOfunc: 14 20582 CD Gaussian exp screening on grid/accCDfunc: 20 20583 XC Gaussian exp screening on grid/accXCfunc: 20 20584 Schwarz screening/accCoul: 1.00D-08 20585 20586 ================================== 20587 === Current Density Functional === 20588 ================================== 20589 20590 0.21000000 Hartree-Fock Exchange 20591 1.00000000 B97-1 (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) 20592 20593 Superposition of Atomic Density Guess 20594 ------------------------------------- 20595 20596 Sum of atomic energies: -128.50462544 20597 20598 Non-variational initial energy 20599 ------------------------------ 20600 20601 Total energy = -128.504625 20602 1-e energy = -182.542959 20603 2-e energy = 54.038334 20604 HOMO = -0.852610 20605 LUMO = 1.078259 20606 20607 Time after variat. SCF: 9.9 20608 Time prior to 1st pass: 9.9 20609 20610 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 20611 Record size in doubles = 12289 No. of grid_pts per rec = 3070 20612 Max. records in memory = 3 Max. recs in file = 253312716 20613 20614 20615 Memory utilization after 1st SCF pass: 20616 Heap Space remaining (MW): 13.07 13069003 20617 Stack Space remaining (MW): 13.11 13107024 20618 20619 convergence iter energy DeltaE RMS-Dens Diis-err time 20620 ---------------- ----- ----------------- --------- --------- --------- ------ 20621 d= 0,ls=0.0,diis 1 -128.9138511012 -1.29D+02 4.27D-03 4.32D-02 9.9 20622 d= 0,ls=0.0,diis 2 -128.9142396882 -3.89D-04 2.35D-03 2.73D-03 10.0 20623 d= 0,ls=0.0,diis 3 -128.9143044296 -6.47D-05 1.07D-03 1.81D-03 10.0 20624 d= 0,ls=0.0,diis 4 -128.9144340981 -1.30D-04 2.52D-06 4.37D-09 10.0 20625 d= 0,ls=0.0,diis 5 -128.9144340985 -3.86D-10 1.68D-07 4.80D-11 10.0 20626 20627 20628 Total DFT energy = -128.914434098480 20629 One electron energy = -182.437695751516 20630 Coulomb energy = 65.977720253946 20631 Exchange-Corr. energy = -12.454458600910 20632 Nuclear repulsion energy = 0.000000000000 20633 20634 Numeric. integr. density = 9.999999382374 20635 20636 Total iterative time = 0.1s 20637 20638 20639 20640 DFT Final Molecular Orbital Analysis 20641 ------------------------------------ 20642 20643 Vector 1 Occ=2.000000D+00 E=-3.097684D+01 20644 MO Center= 1.0D-18, 9.0D-19, -4.9D-20, r^2= 9.5D-03 20645 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20646 ----- ------------ --------------- ----- ------------ --------------- 20647 1 0.999451 1 Ne s 20648 20649 Vector 2 Occ=2.000000D+00 E=-1.461042D+00 20650 MO Center= -1.1D-17, 6.3D-18, 6.5D-17, r^2= 2.7D-01 20651 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20652 ----- ------------ --------------- ----- ------------ --------------- 20653 2 0.571069 1 Ne s 3 0.514586 1 Ne s 20654 1 -0.258950 1 Ne s 20655 20656 Vector 3 Occ=2.000000D+00 E=-5.669517D-01 20657 MO Center= 6.6D-18, -1.3D-18, -2.3D-17, r^2= 3.5D-01 20658 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20659 ----- ------------ --------------- ----- ------------ --------------- 20660 5 0.763732 1 Ne py 8 0.313023 1 Ne py 20661 4 0.242664 1 Ne px 20662 20663 Vector 4 Occ=2.000000D+00 E=-5.669517D-01 20664 MO Center= 1.1D-17, -3.0D-17, -6.0D-17, r^2= 3.5D-01 20665 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20666 ----- ------------ --------------- ----- ------------ --------------- 20667 6 0.743313 1 Ne pz 9 0.304654 1 Ne pz 20668 4 -0.265844 1 Ne px 5 0.156315 1 Ne py 20669 20670 Vector 5 Occ=2.000000D+00 E=-5.669517D-01 20671 MO Center= -8.7D-17, 4.7D-17, -8.1D-17, r^2= 3.5D-01 20672 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20673 ----- ------------ --------------- ----- ------------ --------------- 20674 4 0.719765 1 Ne px 6 0.299429 1 Ne pz 20675 7 0.295003 1 Ne px 5 -0.199752 1 Ne py 20676 20677 Vector 6 Occ=0.000000D+00 E= 8.403923D-01 20678 MO Center= 4.8D-16, 3.6D-16, 3.2D-16, r^2= 1.1D+00 20679 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20680 ----- ------------ --------------- ----- ------------ --------------- 20681 7 0.797796 1 Ne px 4 -0.583346 1 Ne px 20682 8 0.543794 1 Ne py 9 0.475088 1 Ne pz 20683 5 -0.397620 1 Ne py 6 -0.347383 1 Ne pz 20684 20685 Vector 7 Occ=0.000000D+00 E= 8.403923D-01 20686 MO Center= -1.8D-16, 1.1D-16, 1.8D-16, r^2= 1.1D+00 20687 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20688 ----- ------------ --------------- ----- ------------ --------------- 20689 7 0.705087 1 Ne px 9 -0.687372 1 Ne pz 20690 4 -0.515558 1 Ne px 6 0.502604 1 Ne pz 20691 8 -0.433903 1 Ne py 5 0.317268 1 Ne py 20692 20693 Vector 8 Occ=0.000000D+00 E= 8.403923D-01 20694 MO Center= -8.3D-17, 3.8D-16, -2.9D-16, r^2= 1.1D+00 20695 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20696 ----- ------------ --------------- ----- ------------ --------------- 20697 8 0.820924 1 Ne py 9 -0.678020 1 Ne pz 20698 5 -0.600257 1 Ne py 6 0.495766 1 Ne pz 20699 7 -0.155797 1 Ne px 20700 20701 Vector 9 Occ=0.000000D+00 E= 1.105564D+00 20702 MO Center= -2.9D-16, -7.6D-16, -1.1D-16, r^2= 9.3D-01 20703 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20704 ----- ------------ --------------- ----- ------------ --------------- 20705 3 2.629571 1 Ne s 2 -1.476212 1 Ne s 20706 10 -0.549764 1 Ne dxx 13 -0.549764 1 Ne dyy 20707 15 -0.549764 1 Ne dzz 20708 20709 Vector 10 Occ=0.000000D+00 E= 2.679175D+00 20710 MO Center= 3.3D-17, -5.2D-18, -2.8D-17, r^2= 4.1D-01 20711 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20712 ----- ------------ --------------- ----- ------------ --------------- 20713 14 1.316240 1 Ne dyz 11 0.929523 1 Ne dxy 20714 12 -0.498474 1 Ne dxz 15 0.198130 1 Ne dzz 20715 13 -0.195578 1 Ne dyy 20716 20717 Vector 11 Occ=0.000000D+00 E= 2.679175D+00 20718 MO Center= -2.2D-16, -7.2D-17, -9.4D-17, r^2= 4.1D-01 20719 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20720 ----- ------------ --------------- ----- ------------ --------------- 20721 13 -0.803319 1 Ne dyy 10 0.780253 1 Ne dxx 20722 12 0.693915 1 Ne dxz 20723 20724 Vector 12 Occ=0.000000D+00 E= 2.679175D+00 20725 MO Center= 1.3D-16, 9.6D-17, -5.1D-17, r^2= 4.1D-01 20726 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20727 ----- ------------ --------------- ----- ------------ --------------- 20728 11 1.459019 1 Ne dxy 14 -0.860481 1 Ne dyz 20729 12 0.313749 1 Ne dxz 20730 20731 Vector 13 Occ=0.000000D+00 E= 2.679175D+00 20732 MO Center= -5.3D-18, -5.2D-17, -1.9D-17, r^2= 4.1D-01 20733 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20734 ----- ------------ --------------- ----- ------------ --------------- 20735 12 0.966131 1 Ne dxz 15 0.784608 1 Ne dzz 20736 10 -0.623004 1 Ne dxx 13 -0.161603 1 Ne dyy 20737 20738 Vector 14 Occ=0.000000D+00 E= 2.679175D+00 20739 MO Center= 1.5D-17, -1.2D-17, -1.7D-16, r^2= 4.1D-01 20740 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20741 ----- ------------ --------------- ----- ------------ --------------- 20742 12 1.112726 1 Ne dxz 14 0.718072 1 Ne dyz 20743 15 -0.578088 1 Ne dzz 13 0.534505 1 Ne dyy 20744 20745 Vector 15 Occ=0.000000D+00 E= 4.863273D+00 20746 MO Center= -2.3D-17, 2.6D-18, 1.8D-18, r^2= 5.6D-01 20747 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20748 ----- ------------ --------------- ----- ------------ --------------- 20749 3 2.645033 1 Ne s 10 -1.415036 1 Ne dxx 20750 13 -1.415036 1 Ne dyy 15 -1.415036 1 Ne dzz 20751 1 -0.439472 1 Ne s 2 0.396826 1 Ne s 20752 20753 20754 Task times cpu: 0.2s wall: 0.2s 20755 20756 20757 NWChem Input Module 20758 ------------------- 20759 20760 20761 20762 NWChem DFT Module 20763 ----------------- 20764 20765 20766 20767 20768 Summary of "ao basis" -> "ao basis" (cartesian) 20769 ------------------------------------------------------------------------------ 20770 Tag Description Shells Functions and Types 20771 ---------------- ------------------------------ ------ --------------------- 20772 Ne user specified 6 15 3s2p1d 20773 20774 20775 Caching 1-el integrals 20776 20777 General Information 20778 ------------------- 20779 SCF calculation type: DFT 20780 Wavefunction type: closed shell. 20781 No. of atoms : 1 20782 No. of electrons : 10 20783 Alpha electrons : 5 20784 Beta electrons : 5 20785 Charge : 0 20786 Spin multiplicity: 1 20787 Use of symmetry is: off; symmetry adaption is: off 20788 Maximum number of iterations: 30 20789 AO basis - number of functions: 15 20790 number of shells: 6 20791 Convergence on energy requested: 1.00D-06 20792 Convergence on density requested: 1.00D-05 20793 Convergence on gradient requested: 5.00D-04 20794 20795 XC Information 20796 -------------- 20797 Slater Exchange Functional 1.000 local 20798 VWN V Correlation Functional 1.000 local 20799 20800 Grid Information 20801 ---------------- 20802 Grid used for XC integration: medium 20803 Radial quadrature: Mura-Knowles 20804 Angular quadrature: Lebedev. 20805 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 20806 --- ---------- --------- --------- --------- 20807 Ne 0.50 49 3.0 434 20808 Grid pruning is: on 20809 Number of quadrature shells: 49 20810 Spatial weights used: Erf1 20811 20812 Convergence Information 20813 ----------------------- 20814 Convergence aids based upon iterative change in 20815 total energy or number of iterations. 20816 Levelshifting, if invoked, occurs when the 20817 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 20818 DIIS, if invoked, will attempt to extrapolate 20819 using up to (NFOCK): 10 stored Fock matrices. 20820 20821 Damping( 0%) Levelshifting(0.5) DIIS 20822 --------------- ------------------- --------------- 20823 dE on: start ASAP start 20824 dE off: 2 iters 30 iters 30 iters 20825 20826 20827 Screening Tolerance Information 20828 ------------------------------- 20829 Density screening/tol_rho: 1.00D-10 20830 AO Gaussian exp screening on grid/accAOfunc: 14 20831 CD Gaussian exp screening on grid/accCDfunc: 20 20832 XC Gaussian exp screening on grid/accXCfunc: 20 20833 Schwarz screening/accCoul: 1.00D-08 20834 20835 ================================== 20836 === Current Density Functional === 20837 ================================== 20838 20839 0.21000000 Hartree-Fock Exchange 20840 1.00000000 B97-2 (PJ Wilson, TJ Bradley, DJ Tozer, J.Chem.Phys. 115, 9233 (2001) doi:10.1063/1.1412605) 20841 20842 Superposition of Atomic Density Guess 20843 ------------------------------------- 20844 20845 Sum of atomic energies: -128.50462544 20846 20847 Non-variational initial energy 20848 ------------------------------ 20849 20850 Total energy = -128.504625 20851 1-e energy = -182.542959 20852 2-e energy = 54.038334 20853 HOMO = -0.852610 20854 LUMO = 1.078259 20855 20856 Time after variat. SCF: 10.1 20857 Time prior to 1st pass: 10.1 20858 20859 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 20860 Record size in doubles = 12289 No. of grid_pts per rec = 3070 20861 Max. records in memory = 3 Max. recs in file = 253312716 20862 20863 20864 Memory utilization after 1st SCF pass: 20865 Heap Space remaining (MW): 13.07 13069003 20866 Stack Space remaining (MW): 13.11 13107024 20867 20868 convergence iter energy DeltaE RMS-Dens Diis-err time 20869 ---------------- ----- ----------------- --------- --------- --------- ------ 20870 d= 0,ls=0.0,diis 1 -128.9197944205 -1.29D+02 2.50D-03 4.20D-02 10.1 20871 d= 0,ls=0.0,diis 2 -128.9201765105 -3.82D-04 4.14D-04 7.04D-05 10.1 20872 d= 0,ls=0.0,diis 3 -128.9201766825 -1.72D-07 2.10D-04 6.92D-05 10.2 20873 d= 0,ls=0.0,diis 4 -128.9201816204 -4.94D-06 2.52D-06 3.01D-09 10.2 20874 d= 0,ls=0.0,diis 5 -128.9201816207 -3.07D-10 1.72D-07 5.08D-11 10.2 20875 20876 20877 Total DFT energy = -128.920181620731 20878 One electron energy = -182.533015583644 20879 Coulomb energy = 66.086878899978 20880 Exchange-Corr. energy = -12.474044937065 20881 Nuclear repulsion energy = 0.000000000000 20882 20883 Numeric. integr. density = 9.999999393072 20884 20885 Total iterative time = 0.1s 20886 20887 20888 20889 DFT Final Molecular Orbital Analysis 20890 ------------------------------------ 20891 20892 Vector 1 Occ=2.000000D+00 E=-3.096301D+01 20893 MO Center= -5.5D-18, 5.5D-19, -3.2D-18, r^2= 9.5D-03 20894 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20895 ----- ------------ --------------- ----- ------------ --------------- 20896 1 0.999401 1 Ne s 20897 20898 Vector 2 Occ=2.000000D+00 E=-1.465920D+00 20899 MO Center= 5.4D-17, -8.1D-18, -4.7D-17, r^2= 2.7D-01 20900 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20901 ----- ------------ --------------- ----- ------------ --------------- 20902 2 0.572590 1 Ne s 3 0.509778 1 Ne s 20903 1 -0.258748 1 Ne s 20904 20905 Vector 3 Occ=2.000000D+00 E=-5.700354D-01 20906 MO Center= 6.6D-17, -3.9D-17, 1.1D-16, r^2= 3.5D-01 20907 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20908 ----- ------------ --------------- ----- ------------ --------------- 20909 6 0.727752 1 Ne pz 4 0.346681 1 Ne px 20910 9 0.294914 1 Ne pz 20911 20912 Vector 4 Occ=2.000000D+00 E=-5.700354D-01 20913 MO Center= -6.1D-17, -2.0D-17, 7.2D-17, r^2= 3.5D-01 20914 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20915 ----- ------------ --------------- ----- ------------ --------------- 20916 5 0.757588 1 Ne py 8 0.307004 1 Ne py 20917 4 0.262824 1 Ne px 20918 20919 Vector 5 Occ=2.000000D+00 E=-5.700354D-01 20920 MO Center= -5.4D-17, 7.3D-17, 1.3D-17, r^2= 3.5D-01 20921 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20922 ----- ------------ --------------- ----- ------------ --------------- 20923 4 0.679510 1 Ne px 6 -0.336738 1 Ne pz 20924 5 -0.275447 1 Ne py 7 0.275364 1 Ne px 20925 20926 Vector 6 Occ=0.000000D+00 E= 8.488201D-01 20927 MO Center= 2.9D-16, -7.2D-17, -1.9D-16, r^2= 1.1D+00 20928 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20929 ----- ------------ --------------- ----- ------------ --------------- 20930 7 0.847862 1 Ne px 4 -0.617759 1 Ne px 20931 9 -0.572283 1 Ne pz 6 0.416969 1 Ne pz 20932 8 -0.336761 1 Ne py 5 0.245366 1 Ne py 20933 20934 Vector 7 Occ=0.000000D+00 E= 8.488201D-01 20935 MO Center= 3.3D-17, -6.8D-18, 3.5D-17, r^2= 1.1D+00 20936 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20937 ----- ------------ --------------- ----- ------------ --------------- 20938 9 0.703840 1 Ne pz 7 0.663258 1 Ne px 20939 6 -0.512823 1 Ne pz 4 -0.483255 1 Ne px 20940 8 0.473797 1 Ne py 5 -0.345212 1 Ne py 20941 20942 Vector 8 Occ=0.000000D+00 E= 8.488201D-01 20943 MO Center= -3.0D-17, 1.1D-15, -7.1D-16, r^2= 1.1D+00 20944 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20945 ----- ------------ --------------- ----- ------------ --------------- 20946 8 0.906584 1 Ne py 5 -0.660544 1 Ne py 20947 9 -0.580420 1 Ne pz 6 0.422898 1 Ne pz 20948 20949 Vector 9 Occ=0.000000D+00 E= 1.111846D+00 20950 MO Center= -3.3D-16, -9.8D-16, 9.3D-16, r^2= 9.3D-01 20951 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20952 ----- ------------ --------------- ----- ------------ --------------- 20953 3 2.623812 1 Ne s 2 -1.476478 1 Ne s 20954 10 -0.546351 1 Ne dxx 13 -0.546351 1 Ne dyy 20955 15 -0.546351 1 Ne dzz 20956 20957 Vector 10 Occ=0.000000D+00 E= 2.672561D+00 20958 MO Center= 5.3D-17, -2.4D-16, 5.2D-17, r^2= 4.1D-01 20959 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20960 ----- ------------ --------------- ----- ------------ --------------- 20961 14 1.584268 1 Ne dyz 11 0.647347 1 Ne dxy 20962 12 -0.186260 1 Ne dxz 20963 20964 Vector 11 Occ=0.000000D+00 E= 2.672561D+00 20965 MO Center= 3.9D-17, -3.2D-17, 5.2D-17, r^2= 4.1D-01 20966 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20967 ----- ------------ --------------- ----- ------------ --------------- 20968 10 0.921669 1 Ne dxx 13 -0.501286 1 Ne dyy 20969 11 -0.493064 1 Ne dxy 12 0.422313 1 Ne dxz 20970 15 -0.420383 1 Ne dzz 14 0.153545 1 Ne dyz 20971 20972 Vector 12 Occ=0.000000D+00 E= 2.672561D+00 20973 MO Center= -5.0D-17, 8.3D-17, -3.9D-17, r^2= 4.1D-01 20974 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20975 ----- ------------ --------------- ----- ------------ --------------- 20976 12 1.346943 1 Ne dxz 11 -0.681182 1 Ne dxy 20977 14 0.505135 1 Ne dyz 10 -0.345621 1 Ne dxx 20978 13 0.337289 1 Ne dyy 20979 20980 Vector 13 Occ=0.000000D+00 E= 2.672561D+00 20981 MO Center= 1.1D-16, 1.3D-17, -4.5D-17, r^2= 4.1D-01 20982 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20983 ----- ------------ --------------- ----- ------------ --------------- 20984 11 1.338872 1 Ne dxy 12 0.811562 1 Ne dxz 20985 14 -0.406894 1 Ne dyz 15 -0.356297 1 Ne dzz 20986 13 0.202552 1 Ne dyy 10 0.153745 1 Ne dxx 20987 20988 Vector 14 Occ=0.000000D+00 E= 2.672561D+00 20989 MO Center= -3.8D-18, 7.4D-17, 9.3D-17, r^2= 4.1D-01 20990 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20991 ----- ------------ --------------- ----- ------------ --------------- 20992 15 -0.832334 1 Ne dzz 13 0.762777 1 Ne dyy 20993 12 -0.560422 1 Ne dxz 11 -0.285030 1 Ne dxy 20994 14 0.213994 1 Ne dyz 20995 20996 Vector 15 Occ=0.000000D+00 E= 4.863969D+00 20997 MO Center= 1.1D-18, -2.4D-17, 1.6D-17, r^2= 5.6D-01 20998 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20999 ----- ------------ --------------- ----- ------------ --------------- 21000 3 2.651676 1 Ne s 10 -1.416351 1 Ne dxx 21001 13 -1.416351 1 Ne dyy 15 -1.416351 1 Ne dzz 21002 1 -0.439696 1 Ne s 2 0.393632 1 Ne s 21003 21004 21005 Task times cpu: 0.2s wall: 0.2s 21006 21007 21008 NWChem Input Module 21009 ------------------- 21010 21011 21012 21013 NWChem DFT Module 21014 ----------------- 21015 21016 21017 21018 21019 Summary of "ao basis" -> "ao basis" (cartesian) 21020 ------------------------------------------------------------------------------ 21021 Tag Description Shells Functions and Types 21022 ---------------- ------------------------------ ------ --------------------- 21023 Ne user specified 6 15 3s2p1d 21024 21025 21026 Caching 1-el integrals 21027 21028 General Information 21029 ------------------- 21030 SCF calculation type: DFT 21031 Wavefunction type: closed shell. 21032 No. of atoms : 1 21033 No. of electrons : 10 21034 Alpha electrons : 5 21035 Beta electrons : 5 21036 Charge : 0 21037 Spin multiplicity: 1 21038 Use of symmetry is: off; symmetry adaption is: off 21039 Maximum number of iterations: 30 21040 AO basis - number of functions: 15 21041 number of shells: 6 21042 Convergence on energy requested: 1.00D-06 21043 Convergence on density requested: 1.00D-05 21044 Convergence on gradient requested: 5.00D-04 21045 21046 XC Information 21047 -------------- 21048 Slater Exchange Functional 1.000 local 21049 VWN V Correlation Functional 1.000 local 21050 21051 Grid Information 21052 ---------------- 21053 Grid used for XC integration: medium 21054 Radial quadrature: Mura-Knowles 21055 Angular quadrature: Lebedev. 21056 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 21057 --- ---------- --------- --------- --------- 21058 Ne 0.50 49 3.0 434 21059 Grid pruning is: on 21060 Number of quadrature shells: 49 21061 Spatial weights used: Erf1 21062 21063 Convergence Information 21064 ----------------------- 21065 Convergence aids based upon iterative change in 21066 total energy or number of iterations. 21067 Levelshifting, if invoked, occurs when the 21068 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 21069 DIIS, if invoked, will attempt to extrapolate 21070 using up to (NFOCK): 10 stored Fock matrices. 21071 21072 Damping( 0%) Levelshifting(0.5) DIIS 21073 --------------- ------------------- --------------- 21074 dE on: start ASAP start 21075 dE off: 2 iters 30 iters 30 iters 21076 21077 21078 Screening Tolerance Information 21079 ------------------------------- 21080 Density screening/tol_rho: 1.00D-10 21081 AO Gaussian exp screening on grid/accAOfunc: 14 21082 CD Gaussian exp screening on grid/accCDfunc: 20 21083 XC Gaussian exp screening on grid/accXCfunc: 20 21084 Schwarz screening/accCoul: 1.00D-08 21085 21086 ================================== 21087 === Current Density Functional === 21088 ================================== 21089 21090 0.26928800 Hartree-Fock Exchange 21091 1.00000000 B97-3 (TW Keal, DJ Tozer, J.Chem.Phys. 123, 121103 (2005) doi:10.1063/1.2061227) 21092 21093 Superposition of Atomic Density Guess 21094 ------------------------------------- 21095 21096 Sum of atomic energies: -128.50462544 21097 21098 Non-variational initial energy 21099 ------------------------------ 21100 21101 Total energy = -128.504625 21102 1-e energy = -182.542959 21103 2-e energy = 54.038334 21104 HOMO = -0.852610 21105 LUMO = 1.078259 21106 21107 Time after variat. SCF: 10.3 21108 Time prior to 1st pass: 10.3 21109 21110 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 21111 Record size in doubles = 12289 No. of grid_pts per rec = 3070 21112 Max. records in memory = 3 Max. recs in file = 253312716 21113 21114 21115 Memory utilization after 1st SCF pass: 21116 Heap Space remaining (MW): 13.07 13069003 21117 Stack Space remaining (MW): 13.11 13107024 21118 21119 convergence iter energy DeltaE RMS-Dens Diis-err time 21120 ---------------- ----- ----------------- --------- --------- --------- ------ 21121 d= 0,ls=0.0,diis 1 -128.9128018466 -1.29D+02 4.10D-03 3.71D-02 10.3 21122 d= 0,ls=0.0,diis 2 -128.9131529714 -3.51D-04 2.20D-03 2.56D-03 10.3 21123 d= 0,ls=0.0,diis 3 -128.9132309581 -7.80D-05 9.62D-04 1.45D-03 10.3 21124 d= 0,ls=0.0,diis 4 -128.9133351741 -1.04D-04 2.86D-06 8.96D-09 10.4 21125 d= 0,ls=0.0,diis 5 -128.9133351748 -6.71D-10 8.25D-08 1.29D-11 10.4 21126 21127 21128 Total DFT energy = -128.913335174783 21129 One electron energy = -182.435580452048 21130 Coulomb energy = 65.975828123044 21131 Exchange-Corr. energy = -12.453582845778 21132 Nuclear repulsion energy = 0.000000000000 21133 21134 Numeric. integr. density = 9.999999381085 21135 21136 Total iterative time = 0.1s 21137 21138 21139 21140 DFT Final Molecular Orbital Analysis 21141 ------------------------------------ 21142 21143 Vector 1 Occ=2.000000D+00 E=-3.110752D+01 21144 MO Center= -1.3D-18, 2.2D-18, 1.1D-18, r^2= 9.5D-03 21145 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21146 ----- ------------ --------------- ----- ------------ --------------- 21147 1 0.999527 1 Ne s 21148 21149 Vector 2 Occ=2.000000D+00 E=-1.502353D+00 21150 MO Center= 4.5D-17, -1.1D-16, -8.5D-17, r^2= 2.7D-01 21151 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21152 ----- ------------ --------------- ----- ------------ --------------- 21153 2 0.572323 1 Ne s 3 0.513192 1 Ne s 21154 1 -0.259021 1 Ne s 21155 21156 Vector 3 Occ=2.000000D+00 E=-5.929172D-01 21157 MO Center= -2.5D-18, 5.8D-18, -3.4D-17, r^2= 3.5D-01 21158 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21159 ----- ------------ --------------- ----- ------------ --------------- 21160 5 0.613727 1 Ne py 6 -0.440091 1 Ne pz 21161 4 0.277259 1 Ne px 8 0.251886 1 Ne py 21162 9 -0.180622 1 Ne pz 21163 21164 Vector 4 Occ=2.000000D+00 E=-5.929172D-01 21165 MO Center= -2.2D-17, -2.0D-17, -3.1D-18, r^2= 3.5D-01 21166 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21167 ----- ------------ --------------- ----- ------------ --------------- 21168 4 0.741568 1 Ne px 5 -0.309948 1 Ne py 21169 7 0.304354 1 Ne px 21170 21171 Vector 5 Occ=2.000000D+00 E=-5.929172D-01 21172 MO Center= 3.7D-17, 7.0D-17, 1.7D-16, r^2= 3.5D-01 21173 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21174 ----- ------------ --------------- ----- ------------ --------------- 21175 6 0.672541 1 Ne pz 5 0.417714 1 Ne py 21176 9 0.276024 1 Ne pz 8 0.171438 1 Ne py 21177 21178 Vector 6 Occ=0.000000D+00 E= 8.503479D-01 21179 MO Center= -3.0D-16, 1.8D-16, 3.1D-17, r^2= 1.1D+00 21180 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21181 ----- ------------ --------------- ----- ------------ --------------- 21182 7 0.836689 1 Ne px 8 -0.633367 1 Ne py 21183 4 -0.612046 1 Ne px 5 0.463314 1 Ne py 21184 9 -0.237632 1 Ne pz 6 0.173830 1 Ne pz 21185 21186 Vector 7 Occ=0.000000D+00 E= 8.503479D-01 21187 MO Center= -6.2D-16, -8.0D-16, -6.7D-17, r^2= 1.1D+00 21188 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21189 ----- ------------ --------------- ----- ------------ --------------- 21190 8 0.850278 1 Ne py 7 0.657509 1 Ne px 21191 5 -0.621987 1 Ne py 4 -0.480974 1 Ne px 21192 21193 Vector 8 Occ=0.000000D+00 E= 8.503479D-01 21194 MO Center= -1.9D-16, 2.3D-16, -1.3D-15, r^2= 1.1D+00 21195 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21196 ----- ------------ --------------- ----- ------------ --------------- 21197 9 1.048247 1 Ne pz 6 -0.766803 1 Ne pz 21198 8 -0.183153 1 Ne py 7 0.159073 1 Ne px 21199 21200 Vector 9 Occ=0.000000D+00 E= 1.109480D+00 21201 MO Center= 1.0D-15, 3.2D-16, 1.2D-15, r^2= 9.3D-01 21202 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21203 ----- ------------ --------------- ----- ------------ --------------- 21204 3 2.641952 1 Ne s 2 -1.473949 1 Ne s 21205 10 -0.556178 1 Ne dxx 13 -0.556178 1 Ne dyy 21206 15 -0.556178 1 Ne dzz 21207 21208 Vector 10 Occ=0.000000D+00 E= 2.703529D+00 21209 MO Center= -8.5D-18, 3.9D-17, 5.6D-17, r^2= 4.1D-01 21210 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21211 ----- ------------ --------------- ----- ------------ --------------- 21212 14 1.407250 1 Ne dyz 13 0.521287 1 Ne dyy 21213 10 -0.395165 1 Ne dxx 11 0.340002 1 Ne dxy 21214 21215 Vector 11 Occ=0.000000D+00 E= 2.703529D+00 21216 MO Center= -1.1D-16, 1.4D-17, -2.9D-19, r^2= 4.1D-01 21217 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21218 ----- ------------ --------------- ----- ------------ --------------- 21219 14 0.899401 1 Ne dyz 10 0.823828 1 Ne dxx 21220 13 -0.595974 1 Ne dyy 15 -0.227854 1 Ne dzz 21221 21222 Vector 12 Occ=0.000000D+00 E= 2.703529D+00 21223 MO Center= -1.2D-17, -2.9D-17, 1.3D-16, r^2= 4.1D-01 21224 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21225 ----- ------------ --------------- ----- ------------ --------------- 21226 15 0.925314 1 Ne dzz 13 -0.581263 1 Ne dyy 21227 12 0.498532 1 Ne dxz 14 0.355665 1 Ne dyz 21228 10 -0.344051 1 Ne dxx 21229 21230 Vector 13 Occ=0.000000D+00 E= 2.703529D+00 21231 MO Center= 9.2D-17, -5.9D-17, 6.2D-17, r^2= 4.1D-01 21232 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21233 ----- ------------ --------------- ----- ------------ --------------- 21234 12 1.489948 1 Ne dxz 11 -0.762959 1 Ne dxy 21235 15 -0.247247 1 Ne dzz 13 0.169688 1 Ne dyy 21236 21237 Vector 14 Occ=0.000000D+00 E= 2.703529D+00 21238 MO Center= -4.6D-17, 1.6D-16, 8.8D-17, r^2= 4.1D-01 21239 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21240 ----- ------------ --------------- ----- ------------ --------------- 21241 11 1.511571 1 Ne dxy 12 0.716209 1 Ne dxz 21242 14 -0.279571 1 Ne dyz 10 0.201906 1 Ne dxx 21243 21244 Vector 15 Occ=0.000000D+00 E= 4.895052D+00 21245 MO Center= 1.3D-17, -1.3D-17, 2.1D-17, r^2= 5.5D-01 21246 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21247 ----- ------------ --------------- ----- ------------ --------------- 21248 3 2.632938 1 Ne s 10 -1.412526 1 Ne dxx 21249 13 -1.412526 1 Ne dyy 15 -1.412526 1 Ne dzz 21250 1 -0.439274 1 Ne s 2 0.403378 1 Ne s 21251 21252 21253 Task times cpu: 0.2s wall: 0.2s 21254 21255 21256 NWChem Input Module 21257 ------------------- 21258 21259 21260 21261 NWChem DFT Module 21262 ----------------- 21263 21264 21265 21266 21267 Summary of "ao basis" -> "ao basis" (cartesian) 21268 ------------------------------------------------------------------------------ 21269 Tag Description Shells Functions and Types 21270 ---------------- ------------------------------ ------ --------------------- 21271 Ne user specified 6 15 3s2p1d 21272 21273 21274 Caching 1-el integrals 21275 21276 General Information 21277 ------------------- 21278 SCF calculation type: DFT 21279 Wavefunction type: closed shell. 21280 No. of atoms : 1 21281 No. of electrons : 10 21282 Alpha electrons : 5 21283 Beta electrons : 5 21284 Charge : 0 21285 Spin multiplicity: 1 21286 Use of symmetry is: off; symmetry adaption is: off 21287 Maximum number of iterations: 30 21288 AO basis - number of functions: 15 21289 number of shells: 6 21290 Convergence on energy requested: 1.00D-06 21291 Convergence on density requested: 1.00D-05 21292 Convergence on gradient requested: 5.00D-04 21293 21294 XC Information 21295 -------------- 21296 Slater Exchange Functional 1.000 local 21297 VWN V Correlation Functional 1.000 local 21298 21299 Grid Information 21300 ---------------- 21301 Grid used for XC integration: medium 21302 Radial quadrature: Mura-Knowles 21303 Angular quadrature: Lebedev. 21304 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 21305 --- ---------- --------- --------- --------- 21306 Ne 0.50 49 3.0 434 21307 Grid pruning is: on 21308 Number of quadrature shells: 49 21309 Spatial weights used: Erf1 21310 21311 Convergence Information 21312 ----------------------- 21313 Convergence aids based upon iterative change in 21314 total energy or number of iterations. 21315 Levelshifting, if invoked, occurs when the 21316 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 21317 DIIS, if invoked, will attempt to extrapolate 21318 using up to (NFOCK): 10 stored Fock matrices. 21319 21320 Damping( 0%) Levelshifting(0.5) DIIS 21321 --------------- ------------------- --------------- 21322 dE on: start ASAP start 21323 dE off: 2 iters 30 iters 30 iters 21324 21325 21326 Screening Tolerance Information 21327 ------------------------------- 21328 Density screening/tol_rho: 1.00D-10 21329 AO Gaussian exp screening on grid/accAOfunc: 14 21330 CD Gaussian exp screening on grid/accCDfunc: 20 21331 XC Gaussian exp screening on grid/accXCfunc: 20 21332 Schwarz screening/accCoul: 1.00D-08 21333 21334 ================================== 21335 === Current Density Functional === 21336 ================================== 21337 21338 1.00000000 B97-D (S Grimme, J.Comp.Chem. 27, 1787 (2006) doi:10.1002/jcc.20495) 21339 GRIMME D2 Correction type 21340 1.25000000 C6 coefficient 21341 20.00000000 Alpha damping parameter 21342 21343 Superposition of Atomic Density Guess 21344 ------------------------------------- 21345 21346 Sum of atomic energies: -128.50462544 21347 21348 Non-variational initial energy 21349 ------------------------------ 21350 21351 Total energy = -128.504625 21352 1-e energy = -182.542959 21353 2-e energy = 54.038334 21354 HOMO = -0.852610 21355 LUMO = 1.078259 21356 21357 Time after variat. SCF: 10.4 21358 Time prior to 1st pass: 10.4 21359 21360 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 21361 Record size in doubles = 12289 No. of grid_pts per rec = 3070 21362 Max. records in memory = 3 Max. recs in file = 253312716 21363 21364 21365 Memory utilization after 1st SCF pass: 21366 Heap Space remaining (MW): 13.07 13069003 21367 Stack Space remaining (MW): 13.11 13107024 21368 21369 convergence iter energy DeltaE RMS-Dens Diis-err time 21370 ---------------- ----- ----------------- --------- --------- --------- ------ 21371 d= 0,ls=0.0,diis 1 -128.9014715456 -1.29D+02 3.72D-03 8.27D-02 10.5 21372 d= 0,ls=0.0,diis 2 -128.9022520433 -7.80D-04 2.32D-04 3.31D-05 10.5 21373 d= 0,ls=0.0,diis 3 -128.9022515680 4.75D-07 1.34D-04 2.61D-05 10.5 21374 d= 0,ls=0.0,diis 4 -128.9022534395 -1.87D-06 5.43D-06 4.51D-08 10.5 21375 d= 0,ls=0.0,diis 5 -128.9022534428 -3.31D-09 6.20D-09 5.94D-14 10.5 21376 21377 21378 Total DFT energy = -128.902253442848 21379 One electron energy = -182.541904135922 21380 Coulomb energy = 66.095331521363 21381 Exchange-Corr. energy = -12.455680828289 21382 Nuclear repulsion energy = 0.000000000000 21383 21384 Numeric. integr. density = 9.999999395911 21385 21386 Total iterative time = 0.1s 21387 21388 21389 21390 DFT Final Molecular Orbital Analysis 21391 ------------------------------------ 21392 21393 Vector 1 Occ=2.000000D+00 E=-3.046993D+01 21394 MO Center= -1.1D-17, -1.5D-17, -4.1D-18, r^2= 9.5D-03 21395 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21396 ----- ------------ --------------- ----- ------------ --------------- 21397 1 0.998964 1 Ne s 21398 21399 Vector 2 Occ=2.000000D+00 E=-1.333205D+00 21400 MO Center= 5.6D-17, 3.8D-17, 5.7D-17, r^2= 2.7D-01 21401 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21402 ----- ------------ --------------- ----- ------------ --------------- 21403 2 0.570027 1 Ne s 3 0.516086 1 Ne s 21404 1 -0.259336 1 Ne s 21405 21406 Vector 3 Occ=2.000000D+00 E=-4.890280D-01 21407 MO Center= -2.7D-17, -6.5D-17, -4.0D-18, r^2= 3.5D-01 21408 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21409 ----- ------------ --------------- ----- ------------ --------------- 21410 4 0.667826 1 Ne px 5 0.453479 1 Ne py 21411 7 0.269798 1 Ne px 8 0.183203 1 Ne py 21412 21413 Vector 4 Occ=2.000000D+00 E=-4.890280D-01 21414 MO Center= -1.4D-18, 1.0D-17, 6.5D-18, r^2= 3.5D-01 21415 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21416 ----- ------------ --------------- ----- ------------ --------------- 21417 5 0.654418 1 Ne py 4 -0.440074 1 Ne px 21418 8 0.264381 1 Ne py 7 -0.177787 1 Ne px 21419 6 0.173153 1 Ne pz 21420 21421 Vector 5 Occ=2.000000D+00 E=-4.890280D-01 21422 MO Center= -2.0D-17, -2.3D-18, -1.1D-16, r^2= 3.5D-01 21423 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21424 ----- ------------ --------------- ----- ------------ --------------- 21425 6 0.788449 1 Ne pz 9 0.318529 1 Ne pz 21426 21427 Vector 6 Occ=0.000000D+00 E= 7.925663D-01 21428 MO Center= -7.8D-17, -3.8D-16, 5.8D-16, r^2= 1.1D+00 21429 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21430 ----- ------------ --------------- ----- ------------ --------------- 21431 9 0.911803 1 Ne pz 6 -0.663709 1 Ne pz 21432 8 -0.562074 1 Ne py 5 0.409138 1 Ne py 21433 21434 Vector 7 Occ=0.000000D+00 E= 7.925663D-01 21435 MO Center= -6.1D-16, 4.6D-16, 2.3D-16, r^2= 1.1D+00 21436 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21437 ----- ------------ --------------- ----- ------------ --------------- 21438 7 0.839754 1 Ne px 8 -0.616086 1 Ne py 21439 4 -0.611264 1 Ne px 5 0.448454 1 Ne py 21440 9 -0.274850 1 Ne pz 6 0.200066 1 Ne pz 21441 21442 Vector 8 Occ=0.000000D+00 E= 7.925663D-01 21443 MO Center= 4.0D-16, 3.8D-16, 3.1D-16, r^2= 1.1D+00 21444 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21445 ----- ------------ --------------- ----- ------------ --------------- 21446 8 0.681764 1 Ne py 7 0.664924 1 Ne px 21447 9 0.503354 1 Ne pz 5 -0.496262 1 Ne py 21448 4 -0.484004 1 Ne px 6 -0.366396 1 Ne pz 21449 21450 Vector 9 Occ=0.000000D+00 E= 1.058479D+00 21451 MO Center= 3.6D-16, -4.7D-16, -1.1D-15, r^2= 9.2D-01 21452 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21453 ----- ------------ --------------- ----- ------------ --------------- 21454 3 2.604694 1 Ne s 2 -1.480196 1 Ne s 21455 10 -0.536681 1 Ne dxx 13 -0.536681 1 Ne dyy 21456 15 -0.536681 1 Ne dzz 21457 21458 Vector 10 Occ=0.000000D+00 E= 2.585876D+00 21459 MO Center= -8.4D-17, 8.0D-17, -1.5D-16, r^2= 4.1D-01 21460 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21461 ----- ------------ --------------- ----- ------------ --------------- 21462 11 1.134350 1 Ne dxy 12 -0.958486 1 Ne dxz 21463 14 0.887233 1 Ne dyz 21464 21465 Vector 11 Occ=0.000000D+00 E= 2.585876D+00 21466 MO Center= -7.1D-17, -9.1D-17, -5.5D-18, r^2= 4.1D-01 21467 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21468 ----- ------------ --------------- ----- ------------ --------------- 21469 14 1.412457 1 Ne dyz 12 0.922063 1 Ne dxz 21470 11 -0.314368 1 Ne dxy 21471 21472 Vector 12 Occ=0.000000D+00 E= 2.585876D+00 21473 MO Center= -1.2D-16, 2.0D-17, 1.1D-16, r^2= 4.1D-01 21474 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21475 ----- ------------ --------------- ----- ------------ --------------- 21476 11 1.165107 1 Ne dxy 12 0.899171 1 Ne dxz 21477 14 -0.451230 1 Ne dyz 13 0.414442 1 Ne dyy 21478 10 -0.376869 1 Ne dxx 21479 21480 Vector 13 Occ=0.000000D+00 E= 2.585876D+00 21481 MO Center= -4.1D-17, -8.4D-17, -3.4D-17, r^2= 4.1D-01 21482 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21483 ----- ------------ --------------- ----- ------------ --------------- 21484 13 0.856662 1 Ne dyy 12 -0.635981 1 Ne dxz 21485 10 -0.614553 1 Ne dxx 11 -0.497209 1 Ne dxy 21486 15 -0.242109 1 Ne dzz 21487 21488 Vector 14 Occ=0.000000D+00 E= 2.585876D+00 21489 MO Center= 3.6D-17, 1.4D-17, -3.0D-17, r^2= 4.1D-01 21490 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21491 ----- ------------ --------------- ----- ------------ --------------- 21492 15 0.968306 1 Ne dzz 10 -0.679798 1 Ne dxx 21493 13 -0.288508 1 Ne dyy 21494 21495 Vector 15 Occ=0.000000D+00 E= 4.741883D+00 21496 MO Center= -1.6D-18, -6.9D-18, -1.4D-17, r^2= 5.6D-01 21497 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21498 ----- ------------ --------------- ----- ------------ --------------- 21499 3 2.669249 1 Ne s 10 -1.420052 1 Ne dxx 21500 13 -1.420052 1 Ne dyy 15 -1.420052 1 Ne dzz 21501 1 -0.440281 1 Ne s 2 0.383235 1 Ne s 21502 21503 21504 Task times cpu: 0.2s wall: 0.2s 21505 21506 21507 NWChem Input Module 21508 ------------------- 21509 21510 21511 21512 NWChem DFT Module 21513 ----------------- 21514 21515 21516 21517 21518 Summary of "ao basis" -> "ao basis" (cartesian) 21519 ------------------------------------------------------------------------------ 21520 Tag Description Shells Functions and Types 21521 ---------------- ------------------------------ ------ --------------------- 21522 Ne user specified 6 15 3s2p1d 21523 21524 21525 Caching 1-el integrals 21526 21527 General Information 21528 ------------------- 21529 SCF calculation type: DFT 21530 Wavefunction type: closed shell. 21531 No. of atoms : 1 21532 No. of electrons : 10 21533 Alpha electrons : 5 21534 Beta electrons : 5 21535 Charge : 0 21536 Spin multiplicity: 1 21537 Use of symmetry is: off; symmetry adaption is: off 21538 Maximum number of iterations: 30 21539 AO basis - number of functions: 15 21540 number of shells: 6 21541 Convergence on energy requested: 1.00D-06 21542 Convergence on density requested: 1.00D-05 21543 Convergence on gradient requested: 5.00D-04 21544 21545 XC Information 21546 -------------- 21547 Slater Exchange Functional 1.000 local 21548 VWN V Correlation Functional 1.000 local 21549 21550 Grid Information 21551 ---------------- 21552 Grid used for XC integration: medium 21553 Radial quadrature: Mura-Knowles 21554 Angular quadrature: Lebedev. 21555 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 21556 --- ---------- --------- --------- --------- 21557 Ne 0.50 49 3.0 434 21558 Grid pruning is: on 21559 Number of quadrature shells: 49 21560 Spatial weights used: Erf1 21561 21562 Convergence Information 21563 ----------------------- 21564 Convergence aids based upon iterative change in 21565 total energy or number of iterations. 21566 Levelshifting, if invoked, occurs when the 21567 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 21568 DIIS, if invoked, will attempt to extrapolate 21569 using up to (NFOCK): 10 stored Fock matrices. 21570 21571 Damping( 0%) Levelshifting(0.5) DIIS 21572 --------------- ------------------- --------------- 21573 dE on: start ASAP start 21574 dE off: 2 iters 30 iters 30 iters 21575 21576 21577 Screening Tolerance Information 21578 ------------------------------- 21579 Density screening/tol_rho: 1.00D-10 21580 AO Gaussian exp screening on grid/accAOfunc: 14 21581 CD Gaussian exp screening on grid/accCDfunc: 20 21582 XC Gaussian exp screening on grid/accXCfunc: 20 21583 Schwarz screening/accCoul: 1.00D-08 21584 21585 ================================== 21586 === Current Density Functional === 21587 ================================== 21588 21589 1.00000000 B97-GGA1 (AJ Cohen, NC Handy, Chem.Phys.Lett. 316, 160 (2000) doi:10.1016/S0009-2614(99)01273-7) 21590 21591 Superposition of Atomic Density Guess 21592 ------------------------------------- 21593 21594 Sum of atomic energies: -128.50462544 21595 21596 Non-variational initial energy 21597 ------------------------------ 21598 21599 Total energy = -128.504625 21600 1-e energy = -182.542959 21601 2-e energy = 54.038334 21602 HOMO = -0.852610 21603 LUMO = 1.078259 21604 21605 Time after variat. SCF: 10.6 21606 Time prior to 1st pass: 10.6 21607 21608 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 21609 Record size in doubles = 12289 No. of grid_pts per rec = 3070 21610 Max. records in memory = 3 Max. recs in file = 253312716 21611 21612 21613 Memory utilization after 1st SCF pass: 21614 Heap Space remaining (MW): 13.07 13069003 21615 Stack Space remaining (MW): 13.11 13107024 21616 21617 convergence iter energy DeltaE RMS-Dens Diis-err time 21618 ---------------- ----- ----------------- --------- --------- --------- ------ 21619 d= 0,ls=0.0,diis 1 -128.9242266482 -1.29D+02 3.06D-03 7.77D-02 10.6 21620 d= 0,ls=0.0,diis 2 -128.9248689779 -6.42D-04 2.31D-03 1.82D-03 10.6 21621 d= 0,ls=0.0,diis 3 -128.9248392773 2.97D-05 1.20D-03 2.27D-03 10.7 21622 d= 0,ls=0.0,diis 4 -128.9250032829 -1.64D-04 1.53D-06 3.44D-09 10.7 21623 d= 0,ls=0.0,diis 5 -128.9250032832 -2.59D-10 2.01D-08 6.40D-13 10.7 21624 21625 21626 Total DFT energy = -128.925003283171 21627 One electron energy = -182.638629380547 21628 Coulomb energy = 66.206606471086 21629 Exchange-Corr. energy = -12.492980373711 21630 Nuclear repulsion energy = 0.000000000000 21631 21632 Numeric. integr. density = 9.999999406545 21633 21634 Total iterative time = 0.1s 21635 21636 21637 21638 DFT Final Molecular Orbital Analysis 21639 ------------------------------------ 21640 21641 Vector 1 Occ=2.000000D+00 E=-3.044517D+01 21642 MO Center= 2.1D-18, -6.8D-18, 1.8D-18, r^2= 9.5D-03 21643 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21644 ----- ------------ --------------- ----- ------------ --------------- 21645 1 0.998989 1 Ne s 21646 21647 Vector 2 Occ=2.000000D+00 E=-1.341011D+00 21648 MO Center= -9.4D-17, 1.1D-16, -3.0D-18, r^2= 2.7D-01 21649 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21650 ----- ------------ --------------- ----- ------------ --------------- 21651 2 0.572544 1 Ne s 3 0.506459 1 Ne s 21652 1 -0.258661 1 Ne s 21653 21654 Vector 3 Occ=2.000000D+00 E=-4.911287D-01 21655 MO Center= 1.3D-17, 1.3D-17, -6.8D-17, r^2= 3.5D-01 21656 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21657 ----- ------------ --------------- ----- ------------ --------------- 21658 6 0.809321 1 Ne pz 9 0.323239 1 Ne pz 21659 21660 Vector 4 Occ=2.000000D+00 E=-4.911287D-01 21661 MO Center= -3.1D-17, 8.3D-18, 6.7D-17, r^2= 3.5D-01 21662 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21663 ----- ------------ --------------- ----- ------------ --------------- 21664 4 0.607921 1 Ne px 5 0.534339 1 Ne py 21665 7 0.242800 1 Ne px 8 0.213412 1 Ne py 21666 21667 Vector 5 Occ=2.000000D+00 E=-4.911287D-01 21668 MO Center= 8.8D-17, -9.7D-17, -3.3D-17, r^2= 3.5D-01 21669 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21670 ----- ------------ --------------- ----- ------------ --------------- 21671 5 0.607869 1 Ne py 4 -0.534511 1 Ne px 21672 8 0.242780 1 Ne py 7 -0.213481 1 Ne px 21673 21674 Vector 6 Occ=0.000000D+00 E= 8.086924D-01 21675 MO Center= -3.1D-16, 6.0D-17, 3.7D-17, r^2= 1.1D+00 21676 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21677 ----- ------------ --------------- ----- ------------ --------------- 21678 7 1.044244 1 Ne px 4 -0.757411 1 Ne px 21679 8 -0.250351 1 Ne py 5 0.181585 1 Ne py 21680 21681 Vector 7 Occ=0.000000D+00 E= 8.086924D-01 21682 MO Center= 1.9D-16, 6.7D-16, 8.5D-17, r^2= 1.1D+00 21683 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21684 ----- ------------ --------------- ----- ------------ --------------- 21685 8 1.040126 1 Ne py 5 -0.754424 1 Ne py 21686 7 0.259689 1 Ne px 4 -0.188358 1 Ne px 21687 21688 Vector 8 Occ=0.000000D+00 E= 8.086924D-01 21689 MO Center= 1.0D-16, -1.4D-16, 1.5D-15, r^2= 1.1D+00 21690 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21691 ----- ------------ --------------- ----- ------------ --------------- 21692 9 1.067830 1 Ne pz 6 -0.774518 1 Ne pz 21693 21694 Vector 9 Occ=0.000000D+00 E= 1.071201D+00 21695 MO Center= 1.3D-16, -6.5D-16, -1.6D-15, r^2= 9.2D-01 21696 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21697 ----- ------------ --------------- ----- ------------ --------------- 21698 3 2.597797 1 Ne s 2 -1.480133 1 Ne s 21699 10 -0.532432 1 Ne dxx 13 -0.532432 1 Ne dyy 21700 15 -0.532432 1 Ne dzz 21701 21702 Vector 10 Occ=0.000000D+00 E= 2.574286D+00 21703 MO Center= -1.7D-17, 7.1D-17, 2.2D-16, r^2= 4.1D-01 21704 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21705 ----- ------------ --------------- ----- ------------ --------------- 21706 14 1.692641 1 Ne dyz 12 0.204779 1 Ne dxz 21707 10 -0.159202 1 Ne dxx 21708 21709 Vector 11 Occ=0.000000D+00 E= 2.574286D+00 21710 MO Center= -4.5D-17, 1.2D-16, -9.2D-17, r^2= 4.1D-01 21711 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21712 ----- ------------ --------------- ----- ------------ --------------- 21713 11 1.381377 1 Ne dxy 12 -1.030264 1 Ne dxz 21714 21715 Vector 12 Occ=0.000000D+00 E= 2.574286D+00 21716 MO Center= -7.5D-17, 8.5D-17, -1.3D-17, r^2= 4.1D-01 21717 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21718 ----- ------------ --------------- ----- ------------ --------------- 21719 10 0.877294 1 Ne dxx 13 -0.817805 1 Ne dyy 21720 12 0.285653 1 Ne dxz 14 0.161709 1 Ne dyz 21721 21722 Vector 13 Occ=0.000000D+00 E= 2.574286D+00 21723 MO Center= -2.5D-17, -1.8D-17, -1.7D-17, r^2= 4.1D-01 21724 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21725 ----- ------------ --------------- ----- ------------ --------------- 21726 12 1.342963 1 Ne dxz 11 1.035008 1 Ne dxy 21727 14 -0.231727 1 Ne dyz 21728 21729 Vector 14 Occ=0.000000D+00 E= 2.574286D+00 21730 MO Center= 9.1D-17, 7.3D-17, -5.7D-17, r^2= 4.1D-01 21731 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21732 ----- ------------ --------------- ----- ------------ --------------- 21733 15 0.986176 1 Ne dzz 13 -0.548997 1 Ne dyy 21734 10 -0.437179 1 Ne dxx 14 -0.228122 1 Ne dyz 21735 21736 Vector 15 Occ=0.000000D+00 E= 4.744669D+00 21737 MO Center= -4.6D-17, 4.5D-18, -2.4D-17, r^2= 5.7D-01 21738 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21739 ----- ------------ --------------- ----- ------------ --------------- 21740 3 2.677801 1 Ne s 10 -1.421636 1 Ne dxx 21741 13 -1.421636 1 Ne dyy 15 -1.421636 1 Ne dzz 21742 1 -0.440606 1 Ne s 2 0.379711 1 Ne s 21743 21744 21745 Task times cpu: 0.2s wall: 0.2s 21746 21747 21748 NWChem Input Module 21749 ------------------- 21750 21751 21752 21753 NWChem DFT Module 21754 ----------------- 21755 21756 21757 21758 21759 Summary of "ao basis" -> "ao basis" (cartesian) 21760 ------------------------------------------------------------------------------ 21761 Tag Description Shells Functions and Types 21762 ---------------- ------------------------------ ------ --------------------- 21763 Ne user specified 6 15 3s2p1d 21764 21765 21766 Caching 1-el integrals 21767 21768 General Information 21769 ------------------- 21770 SCF calculation type: DFT 21771 Wavefunction type: closed shell. 21772 No. of atoms : 1 21773 No. of electrons : 10 21774 Alpha electrons : 5 21775 Beta electrons : 5 21776 Charge : 0 21777 Spin multiplicity: 1 21778 Use of symmetry is: off; symmetry adaption is: off 21779 Maximum number of iterations: 30 21780 AO basis - number of functions: 15 21781 number of shells: 6 21782 Convergence on energy requested: 1.00D-06 21783 Convergence on density requested: 1.00D-05 21784 Convergence on gradient requested: 5.00D-04 21785 21786 XC Information 21787 -------------- 21788 Slater Exchange Functional 1.000 local 21789 VWN V Correlation Functional 1.000 local 21790 21791 Grid Information 21792 ---------------- 21793 Grid used for XC integration: medium 21794 Radial quadrature: Mura-Knowles 21795 Angular quadrature: Lebedev. 21796 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 21797 --- ---------- --------- --------- --------- 21798 Ne 0.50 49 3.0 434 21799 Grid pruning is: on 21800 Number of quadrature shells: 49 21801 Spatial weights used: Erf1 21802 21803 Convergence Information 21804 ----------------------- 21805 Convergence aids based upon iterative change in 21806 total energy or number of iterations. 21807 Levelshifting, if invoked, occurs when the 21808 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 21809 DIIS, if invoked, will attempt to extrapolate 21810 using up to (NFOCK): 10 stored Fock matrices. 21811 21812 Damping( 0%) Levelshifting(0.5) DIIS 21813 --------------- ------------------- --------------- 21814 dE on: start ASAP start 21815 dE off: 2 iters 30 iters 30 iters 21816 21817 21818 Screening Tolerance Information 21819 ------------------------------- 21820 Density screening/tol_rho: 1.00D-10 21821 AO Gaussian exp screening on grid/accAOfunc: 14 21822 CD Gaussian exp screening on grid/accCDfunc: 20 21823 XC Gaussian exp screening on grid/accXCfunc: 20 21824 Schwarz screening/accCoul: 1.00D-08 21825 21826 ================================== 21827 === Current Density Functional === 21828 ================================== 21829 21830 0.21984700 Hartree-Fock Exchange 21831 1.00000000 B98 (HL Schmider, AD Becke, J.Chem.Phys. 108, 9624 (1998) doi:10.1063/1.476438) 21832 21833 Superposition of Atomic Density Guess 21834 ------------------------------------- 21835 21836 Sum of atomic energies: -128.50462544 21837 21838 Non-variational initial energy 21839 ------------------------------ 21840 21841 Total energy = -128.504625 21842 1-e energy = -182.542959 21843 2-e energy = 54.038334 21844 HOMO = -0.852610 21845 LUMO = 1.078259 21846 21847 Time after variat. SCF: 10.7 21848 Time prior to 1st pass: 10.7 21849 21850 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 21851 Record size in doubles = 12289 No. of grid_pts per rec = 3070 21852 Max. records in memory = 3 Max. recs in file = 253312716 21853 21854 21855 Memory utilization after 1st SCF pass: 21856 Heap Space remaining (MW): 13.07 13069003 21857 Stack Space remaining (MW): 13.11 13107024 21858 21859 convergence iter energy DeltaE RMS-Dens Diis-err time 21860 ---------------- ----- ----------------- --------- --------- --------- ------ 21861 d= 0,ls=0.0,diis 1 -128.9103838522 -1.29D+02 3.85D-03 4.78D-02 10.8 21862 d= 0,ls=0.0,diis 2 -128.9108256816 -4.42D-04 1.87D-03 1.60D-03 10.8 21863 d= 0,ls=0.0,diis 3 -128.9108492838 -2.36D-05 8.90D-04 1.26D-03 10.8 21864 d= 0,ls=0.0,diis 4 -128.9109396588 -9.04D-05 2.57D-06 1.65D-09 10.9 21865 d= 0,ls=0.0,diis 5 -128.9109396590 -1.79D-10 2.07D-07 7.33D-11 10.9 21866 21867 21868 Total DFT energy = -128.910939658953 21869 One electron energy = -182.463140582962 21870 Coulomb energy = 66.006467363862 21871 Exchange-Corr. energy = -12.454266439852 21872 Nuclear repulsion energy = 0.000000000000 21873 21874 Numeric. integr. density = 9.999999385885 21875 21876 Total iterative time = 0.1s 21877 21878 21879 21880 DFT Final Molecular Orbital Analysis 21881 ------------------------------------ 21882 21883 Vector 1 Occ=2.000000D+00 E=-3.099246D+01 21884 MO Center= 5.4D-18, 3.9D-18, -4.5D-19, r^2= 9.5D-03 21885 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21886 ----- ------------ --------------- ----- ------------ --------------- 21887 1 0.999357 1 Ne s 21888 21889 Vector 2 Occ=2.000000D+00 E=-1.468599D+00 21890 MO Center= 1.0D-16, 9.7D-19, -1.9D-17, r^2= 2.7D-01 21891 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21892 ----- ------------ --------------- ----- ------------ --------------- 21893 2 0.570668 1 Ne s 3 0.514341 1 Ne s 21894 1 -0.258947 1 Ne s 21895 21896 Vector 3 Occ=2.000000D+00 E=-5.740638D-01 21897 MO Center= -1.9D-17, 9.7D-18, 8.6D-18, r^2= 3.5D-01 21898 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21899 ----- ------------ --------------- ----- ------------ --------------- 21900 4 0.571147 1 Ne px 5 -0.544515 1 Ne py 21901 7 0.233224 1 Ne px 8 -0.222349 1 Ne py 21902 6 0.161313 1 Ne pz 21903 21904 Vector 4 Occ=2.000000D+00 E=-5.740638D-01 21905 MO Center= -6.3D-17, -3.1D-17, -1.0D-17, r^2= 3.5D-01 21906 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21907 ----- ------------ --------------- ----- ------------ --------------- 21908 5 0.575231 1 Ne py 4 0.454008 1 Ne px 21909 6 0.334237 1 Ne pz 8 0.234891 1 Ne py 21910 7 0.185391 1 Ne px 21911 21912 Vector 5 Occ=2.000000D+00 E=-5.740638D-01 21913 MO Center= -4.5D-18, 1.6D-17, -1.6D-17, r^2= 3.5D-01 21914 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21915 ----- ------------ --------------- ----- ------------ --------------- 21916 6 0.714837 1 Ne pz 4 -0.341168 1 Ne px 21917 9 0.291898 1 Ne pz 21918 21919 Vector 6 Occ=0.000000D+00 E= 8.416657D-01 21920 MO Center= 2.9D-17, 1.1D-16, 2.7D-17, r^2= 1.1D+00 21921 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21922 ----- ------------ --------------- ----- ------------ --------------- 21923 8 0.882283 1 Ne py 5 -0.644373 1 Ne py 21924 7 0.593339 1 Ne px 4 -0.433344 1 Ne px 21925 9 0.167465 1 Ne pz 21926 21927 Vector 7 Occ=0.000000D+00 E= 8.416657D-01 21928 MO Center= -3.4D-16, 2.2D-16, 1.7D-16, r^2= 1.1D+00 21929 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21930 ----- ------------ --------------- ----- ------------ --------------- 21931 7 0.857545 1 Ne px 4 -0.626305 1 Ne px 21932 8 -0.497057 1 Ne py 9 -0.419609 1 Ne pz 21933 5 0.363024 1 Ne py 6 0.306460 1 Ne pz 21934 21935 Vector 8 Occ=0.000000D+00 E= 8.416657D-01 21936 MO Center= 3.6D-18, -5.6D-17, 1.6D-17, r^2= 1.1D+00 21937 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21938 ----- ------------ --------------- ----- ------------ --------------- 21939 9 0.976936 1 Ne pz 6 -0.713502 1 Ne pz 21940 8 -0.364733 1 Ne py 5 0.266382 1 Ne py 21941 7 0.266619 1 Ne px 4 -0.194724 1 Ne px 21942 21943 Vector 9 Occ=0.000000D+00 E= 1.107407D+00 21944 MO Center= 2.9D-16, -2.8D-16, -8.0D-17, r^2= 9.3D-01 21945 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21946 ----- ------------ --------------- ----- ------------ --------------- 21947 3 2.628786 1 Ne s 2 -1.476425 1 Ne s 21948 10 -0.549398 1 Ne dxx 13 -0.549398 1 Ne dyy 21949 15 -0.549398 1 Ne dzz 21950 21951 Vector 10 Occ=0.000000D+00 E= 2.679778D+00 21952 MO Center= -1.1D-16, 3.7D-17, -5.7D-17, r^2= 4.1D-01 21953 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21954 ----- ------------ --------------- ----- ------------ --------------- 21955 14 1.228670 1 Ne dyz 10 -0.578378 1 Ne dxx 21956 11 0.571877 1 Ne dxy 13 0.448448 1 Ne dyy 21957 12 -0.241472 1 Ne dxz 21958 21959 Vector 11 Occ=0.000000D+00 E= 2.679778D+00 21960 MO Center= -7.5D-17, 2.4D-17, -1.8D-18, r^2= 4.1D-01 21961 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21962 ----- ------------ --------------- ----- ------------ --------------- 21963 12 1.070221 1 Ne dxz 10 -0.656252 1 Ne dxx 21964 14 -0.568612 1 Ne dyz 11 -0.438439 1 Ne dxy 21965 13 0.436616 1 Ne dyy 15 0.219635 1 Ne dzz 21966 21967 Vector 12 Occ=0.000000D+00 E= 2.679778D+00 21968 MO Center= -2.0D-17, 2.2D-17, -1.0D-16, r^2= 4.1D-01 21969 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21970 ----- ------------ --------------- ----- ------------ --------------- 21971 12 1.288944 1 Ne dxz 14 0.880493 1 Ne dyz 21972 10 0.423499 1 Ne dxx 13 -0.290297 1 Ne dyy 21973 21974 Vector 13 Occ=0.000000D+00 E= 2.679778D+00 21975 MO Center= -1.8D-16, 4.5D-17, 9.1D-17, r^2= 4.1D-01 21976 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21977 ----- ------------ --------------- ----- ------------ --------------- 21978 11 1.548689 1 Ne dxy 14 -0.625687 1 Ne dyz 21979 12 0.366324 1 Ne dxz 15 -0.157949 1 Ne dzz 21980 21981 Vector 14 Occ=0.000000D+00 E= 2.679778D+00 21982 MO Center= 2.2D-17, -1.1D-16, 1.6D-16, r^2= 4.1D-01 21983 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21984 ----- ------------ --------------- ----- ------------ --------------- 21985 15 0.944557 1 Ne dzz 13 -0.717596 1 Ne dyy 21986 11 0.285774 1 Ne dxy 10 -0.226961 1 Ne dxx 21987 21988 Vector 15 Occ=0.000000D+00 E= 4.866074D+00 21989 MO Center= 2.3D-17, 1.4D-17, 5.1D-18, r^2= 5.6D-01 21990 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21991 ----- ------------ --------------- ----- ------------ --------------- 21992 3 2.645863 1 Ne s 10 -1.415177 1 Ne dxx 21993 13 -1.415177 1 Ne dyy 15 -1.415177 1 Ne dzz 21994 1 -0.439686 1 Ne s 2 0.396607 1 Ne s 21995 21996 21997 Task times cpu: 0.2s wall: 0.2s 21998 21999 22000 NWChem Input Module 22001 ------------------- 22002 22003 22004 22005 NWChem DFT Module 22006 ----------------- 22007 22008 22009 22010 22011 Summary of "ao basis" -> "ao basis" (cartesian) 22012 ------------------------------------------------------------------------------ 22013 Tag Description Shells Functions and Types 22014 ---------------- ------------------------------ ------ --------------------- 22015 Ne user specified 6 15 3s2p1d 22016 22017 22018 Caching 1-el integrals 22019 22020 General Information 22021 ------------------- 22022 SCF calculation type: DFT 22023 Wavefunction type: closed shell. 22024 No. of atoms : 1 22025 No. of electrons : 10 22026 Alpha electrons : 5 22027 Beta electrons : 5 22028 Charge : 0 22029 Spin multiplicity: 1 22030 Use of symmetry is: off; symmetry adaption is: off 22031 Maximum number of iterations: 30 22032 AO basis - number of functions: 15 22033 number of shells: 6 22034 Convergence on energy requested: 1.00D-06 22035 Convergence on density requested: 1.00D-05 22036 Convergence on gradient requested: 5.00D-04 22037 22038 XC Information 22039 -------------- 22040 Slater Exchange Functional 1.000 local 22041 VWN V Correlation Functional 1.000 local 22042 22043 Grid Information 22044 ---------------- 22045 Grid used for XC integration: medium 22046 Radial quadrature: Mura-Knowles 22047 Angular quadrature: Lebedev. 22048 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 22049 --- ---------- --------- --------- --------- 22050 Ne 0.50 49 3.0 434 22051 Grid pruning is: on 22052 Number of quadrature shells: 49 22053 Spatial weights used: Erf1 22054 22055 Convergence Information 22056 ----------------------- 22057 Convergence aids based upon iterative change in 22058 total energy or number of iterations. 22059 Levelshifting, if invoked, occurs when the 22060 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 22061 DIIS, if invoked, will attempt to extrapolate 22062 using up to (NFOCK): 10 stored Fock matrices. 22063 22064 Damping( 0%) Levelshifting(0.5) DIIS 22065 --------------- ------------------- --------------- 22066 dE on: start ASAP start 22067 dE off: 2 iters 30 iters 30 iters 22068 22069 22070 Screening Tolerance Information 22071 ------------------------------- 22072 Density screening/tol_rho: 1.00D-10 22073 AO Gaussian exp screening on grid/accAOfunc: 14 22074 CD Gaussian exp screening on grid/accCDfunc: 20 22075 XC Gaussian exp screening on grid/accXCfunc: 20 22076 Schwarz screening/accCoul: 1.00D-08 22077 22078 ================================== 22079 === Current Density Functional === 22080 ================================== 22081 22082 0.42000000 Hartree-Fock Exchange 22083 1.00000000 BB1K (Y Zhao, BJ Lynch, DG Truhlar, J.Phys.Chem. A 108, 2715 (2004) doi:10.1021/jp049908s) 22084 22085 Superposition of Atomic Density Guess 22086 ------------------------------------- 22087 22088 Sum of atomic energies: -128.50462544 22089 22090 Non-variational initial energy 22091 ------------------------------ 22092 22093 Total energy = -128.504625 22094 1-e energy = -182.542959 22095 2-e energy = 54.038334 22096 HOMO = -0.852610 22097 LUMO = 1.078259 22098 22099 Time after variat. SCF: 10.9 22100 Time prior to 1st pass: 10.9 22101 22102 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 22103 Record size in doubles = 12289 No. of grid_pts per rec = 3070 22104 Max. records in memory = 3 Max. recs in file = 253312716 22105 22106 22107 Memory utilization after 1st SCF pass: 22108 Heap Space remaining (MW): 13.07 13069003 22109 Stack Space remaining (MW): 13.11 13107024 22110 22111 convergence iter energy DeltaE RMS-Dens Diis-err time 22112 ---------------- ----- ----------------- --------- --------- --------- ------ 22113 d= 0,ls=0.0,diis 1 -128.9231071283 -1.29D+02 2.52D-03 1.90D-02 10.9 22114 d= 0,ls=0.0,diis 2 -128.9233318355 -2.25D-04 3.95D-04 7.08D-05 11.0 22115 d= 0,ls=0.0,diis 3 -128.9233335963 -1.76D-06 1.80D-04 5.22D-05 11.0 22116 d= 0,ls=0.0,diis 4 -128.9233372577 -3.66D-06 5.40D-06 8.08D-09 11.0 22117 d= 0,ls=0.0,diis 5 -128.9233372586 -9.14D-10 3.39D-07 2.18D-10 11.0 22118 22119 22120 Total DFT energy = -128.923337258577 22121 One electron energy = -182.530493761547 22122 Coulomb energy = 66.085463839453 22123 Exchange-Corr. energy = -12.478307336483 22124 Nuclear repulsion energy = 0.000000000000 22125 22126 Numeric. integr. density = 9.999999392173 22127 22128 Total iterative time = 0.1s 22129 22130 22131 22132 DFT Final Molecular Orbital Analysis 22133 ------------------------------------ 22134 22135 Vector 1 Occ=2.000000D+00 E=-3.145213D+01 22136 MO Center= 5.0D-18, 1.0D-18, 6.0D-19, r^2= 9.5D-03 22137 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22138 ----- ------------ --------------- ----- ------------ --------------- 22139 1 0.999771 1 Ne s 22140 22141 Vector 2 Occ=2.000000D+00 E=-1.584915D+00 22142 MO Center= -2.7D-17, 4.7D-17, -3.3D-17, r^2= 2.7D-01 22143 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22144 ----- ------------ --------------- ----- ------------ --------------- 22145 2 0.572746 1 Ne s 3 0.510306 1 Ne s 22146 1 -0.258463 1 Ne s 22147 22148 Vector 3 Occ=2.000000D+00 E=-6.482373D-01 22149 MO Center= -9.7D-18, 5.8D-17, 1.5D-17, r^2= 3.5D-01 22150 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22151 ----- ------------ --------------- ----- ------------ --------------- 22152 4 0.603503 1 Ne px 6 -0.478298 1 Ne pz 22153 7 0.244798 1 Ne px 5 -0.240265 1 Ne py 22154 9 -0.194011 1 Ne pz 22155 22156 Vector 4 Occ=2.000000D+00 E=-6.482373D-01 22157 MO Center= -3.1D-17, -1.2D-17, 6.1D-18, r^2= 3.5D-01 22158 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22159 ----- ------------ --------------- ----- ------------ --------------- 22160 4 0.506987 1 Ne px 5 0.487747 1 Ne py 22161 6 0.394689 1 Ne pz 7 0.205648 1 Ne px 22162 8 0.197844 1 Ne py 9 0.160097 1 Ne pz 22163 22164 Vector 5 Occ=2.000000D+00 E=-6.482373D-01 22165 MO Center= 2.1D-17, -4.6D-17, 5.2D-17, r^2= 3.5D-01 22166 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22167 ----- ------------ --------------- ----- ------------ --------------- 22168 5 0.595892 1 Ne py 6 -0.515910 1 Ne pz 22169 8 0.241711 1 Ne py 9 -0.209268 1 Ne pz 22170 4 -0.171643 1 Ne px 22171 22172 Vector 6 Occ=0.000000D+00 E= 8.961094D-01 22173 MO Center= 1.6D-15, -2.1D-16, 5.2D-16, r^2= 1.1D+00 22174 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22175 ----- ------------ --------------- ----- ------------ --------------- 22176 7 1.022981 1 Ne px 4 -0.745575 1 Ne px 22177 9 0.315448 1 Ne pz 6 -0.229906 1 Ne pz 22178 22179 Vector 7 Occ=0.000000D+00 E= 8.961094D-01 22180 MO Center= 6.1D-17, 1.3D-16, -7.3D-20, r^2= 1.1D+00 22181 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22182 ----- ------------ --------------- ----- ------------ --------------- 22183 8 1.001707 1 Ne py 5 -0.730070 1 Ne py 22184 9 -0.330781 1 Ne pz 6 0.241082 1 Ne pz 22185 7 0.216317 1 Ne px 4 -0.157657 1 Ne px 22186 22187 Vector 8 Occ=0.000000D+00 E= 8.961094D-01 22188 MO Center= -1.5D-17, 1.0D-17, 3.0D-17, r^2= 1.1D+00 22189 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22190 ----- ------------ --------------- ----- ------------ --------------- 22191 9 0.975040 1 Ne pz 6 -0.710635 1 Ne pz 22192 8 0.377597 1 Ne py 5 -0.275203 1 Ne py 22193 7 -0.257572 1 Ne px 4 0.187725 1 Ne px 22194 22195 Vector 9 Occ=0.000000D+00 E= 1.158412D+00 22196 MO Center= -1.6D-15, 3.5D-17, -4.0D-16, r^2= 9.3D-01 22197 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22198 ----- ------------ --------------- ----- ------------ --------------- 22199 3 2.641174 1 Ne s 2 -1.473843 1 Ne s 22200 10 -0.555632 1 Ne dxx 13 -0.555632 1 Ne dyy 22201 15 -0.555632 1 Ne dzz 22202 22203 Vector 10 Occ=0.000000D+00 E= 2.758585D+00 22204 MO Center= 1.5D-17, 1.5D-16, 7.0D-17, r^2= 4.1D-01 22205 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22206 ----- ------------ --------------- ----- ------------ --------------- 22207 14 1.452133 1 Ne dyz 11 0.615273 1 Ne dxy 22208 10 -0.392416 1 Ne dxx 13 0.292586 1 Ne dyy 22209 22210 Vector 11 Occ=0.000000D+00 E= 2.758585D+00 22211 MO Center= 7.0D-17, 4.4D-17, -2.6D-18, r^2= 4.1D-01 22212 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22213 ----- ------------ --------------- ----- ------------ --------------- 22214 13 0.825791 1 Ne dyy 10 -0.746972 1 Ne dxx 22215 14 -0.541023 1 Ne dyz 11 -0.387377 1 Ne dxy 22216 12 0.254974 1 Ne dxz 22217 22218 Vector 12 Occ=0.000000D+00 E= 2.758585D+00 22219 MO Center= 2.3D-17, 2.5D-17, -4.1D-17, r^2= 4.1D-01 22220 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22221 ----- ------------ --------------- ----- ------------ --------------- 22222 12 1.491544 1 Ne dxz 11 -0.672161 1 Ne dxy 22223 14 0.518174 1 Ne dyz 22224 22225 Vector 13 Occ=0.000000D+00 E= 2.758585D+00 22226 MO Center= 4.2D-17, -1.2D-16, -9.8D-17, r^2= 4.1D-01 22227 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22228 ----- ------------ --------------- ----- ------------ --------------- 22229 11 1.371795 1 Ne dxy 12 0.764654 1 Ne dxz 22230 14 -0.455411 1 Ne dyz 15 -0.329658 1 Ne dzz 22231 13 0.168675 1 Ne dyy 10 0.160983 1 Ne dxx 22232 22233 Vector 14 Occ=0.000000D+00 E= 2.758585D+00 22234 MO Center= -1.1D-17, -8.3D-18, -7.9D-17, r^2= 4.1D-01 22235 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22236 ----- ------------ --------------- ----- ------------ --------------- 22237 15 0.935289 1 Ne dzz 10 -0.496290 1 Ne dxx 22238 13 -0.438999 1 Ne dyy 11 0.371156 1 Ne dxy 22239 14 -0.350285 1 Ne dyz 12 0.334612 1 Ne dxz 22240 22241 Vector 15 Occ=0.000000D+00 E= 4.971159D+00 22242 MO Center= -4.5D-17, 7.7D-18, 1.8D-18, r^2= 5.5D-01 22243 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22244 ----- ------------ --------------- ----- ------------ --------------- 22245 3 2.634278 1 Ne s 10 -1.412735 1 Ne dxx 22246 13 -1.412735 1 Ne dyy 15 -1.412735 1 Ne dzz 22247 1 -0.439047 1 Ne s 2 0.403175 1 Ne s 22248 22249 22250 Task times cpu: 0.2s wall: 0.2s 22251 22252 22253 NWChem Input Module 22254 ------------------- 22255 22256 22257 22258 NWChem DFT Module 22259 ----------------- 22260 22261 22262 22263 22264 Summary of "ao basis" -> "ao basis" (cartesian) 22265 ------------------------------------------------------------------------------ 22266 Tag Description Shells Functions and Types 22267 ---------------- ------------------------------ ------ --------------------- 22268 Ne user specified 6 15 3s2p1d 22269 22270 22271 Caching 1-el integrals 22272 22273 General Information 22274 ------------------- 22275 SCF calculation type: DFT 22276 Wavefunction type: closed shell. 22277 No. of atoms : 1 22278 No. of electrons : 10 22279 Alpha electrons : 5 22280 Beta electrons : 5 22281 Charge : 0 22282 Spin multiplicity: 1 22283 Use of symmetry is: off; symmetry adaption is: off 22284 Maximum number of iterations: 30 22285 AO basis - number of functions: 15 22286 number of shells: 6 22287 Convergence on energy requested: 1.00D-06 22288 Convergence on density requested: 1.00D-05 22289 Convergence on gradient requested: 5.00D-04 22290 22291 XC Information 22292 -------------- 22293 Slater Exchange Functional 1.000 local 22294 VWN V Correlation Functional 1.000 local 22295 22296 Grid Information 22297 ---------------- 22298 Grid used for XC integration: medium 22299 Radial quadrature: Mura-Knowles 22300 Angular quadrature: Lebedev. 22301 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 22302 --- ---------- --------- --------- --------- 22303 Ne 0.50 49 3.0 434 22304 Grid pruning is: on 22305 Number of quadrature shells: 49 22306 Spatial weights used: Erf1 22307 22308 Convergence Information 22309 ----------------------- 22310 Convergence aids based upon iterative change in 22311 total energy or number of iterations. 22312 Levelshifting, if invoked, occurs when the 22313 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 22314 DIIS, if invoked, will attempt to extrapolate 22315 using up to (NFOCK): 10 stored Fock matrices. 22316 22317 Damping( 0%) Levelshifting(0.5) DIIS 22318 --------------- ------------------- --------------- 22319 dE on: start ASAP start 22320 dE off: 2 iters 30 iters 30 iters 22321 22322 22323 Screening Tolerance Information 22324 ------------------------------- 22325 Density screening/tol_rho: 1.00D-10 22326 AO Gaussian exp screening on grid/accAOfunc: 14 22327 CD Gaussian exp screening on grid/accCDfunc: 20 22328 XC Gaussian exp screening on grid/accXCfunc: 20 22329 Schwarz screening/accCoul: 1.00D-08 22330 22331 ================================== 22332 === Current Density Functional === 22333 ================================== 22334 22335 0.50000000 Hartree-Fock Exchange 22336 1.00000000 BECKEHANDH (AD Becke, J.Chem.Phys. 98, 1372 (1993) doi:10.1063/1.464304) 22337 22338 Superposition of Atomic Density Guess 22339 ------------------------------------- 22340 22341 Sum of atomic energies: -128.50462544 22342 22343 Non-variational initial energy 22344 ------------------------------ 22345 22346 Total energy = -128.504625 22347 1-e energy = -182.542959 22348 2-e energy = 54.038334 22349 HOMO = -0.852610 22350 LUMO = 1.078259 22351 22352 Time after variat. SCF: 11.1 22353 Time prior to 1st pass: 11.1 22354 22355 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 22356 Record size in doubles = 12289 No. of grid_pts per rec = 3070 22357 Max. records in memory = 3 Max. recs in file = 253312716 22358 22359 22360 Memory utilization after 1st SCF pass: 22361 Heap Space remaining (MW): 13.07 13069003 22362 Stack Space remaining (MW): 13.11 13107024 22363 22364 convergence iter energy DeltaE RMS-Dens Diis-err time 22365 ---------------- ----- ----------------- --------- --------- --------- ------ 22366 d= 0,ls=0.0,diis 1 -128.3512882905 -1.28D+02 3.84D-03 6.39D-02 11.1 22367 d= 0,ls=0.0,diis 2 -128.3518736251 -5.85D-04 2.12D-03 2.69D-03 11.1 22368 d= 0,ls=0.0,diis 3 -128.3519886055 -1.15D-04 8.35D-04 1.16D-03 11.1 22369 d= 0,ls=0.0,diis 4 -128.3520696397 -8.10D-05 1.22D-05 1.02D-07 11.1 22370 d= 0,ls=0.0,diis 5 -128.3520696465 -6.76D-09 2.92D-07 1.85D-10 11.2 22371 22372 22373 Total DFT energy = -128.352069646474 22374 One electron energy = -182.406006944048 22375 Coulomb energy = 65.939973660942 22376 Exchange-Corr. energy = -11.886036363367 22377 Nuclear repulsion energy = 0.000000000000 22378 22379 Numeric. integr. density = 9.999999381265 22380 22381 Total iterative time = 0.1s 22382 22383 22384 22385 DFT Final Molecular Orbital Analysis 22386 ------------------------------------ 22387 22388 Vector 1 Occ=2.000000D+00 E=-3.152154D+01 22389 MO Center= 1.0D-17, 1.1D-17, 4.0D-20, r^2= 9.5D-03 22390 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22391 ----- ------------ --------------- ----- ------------ --------------- 22392 1 0.999052 1 Ne s 22393 22394 Vector 2 Occ=2.000000D+00 E=-1.620975D+00 22395 MO Center= 3.7D-17, -4.9D-17, -2.7D-17, r^2= 2.7D-01 22396 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22397 ----- ------------ --------------- ----- ------------ --------------- 22398 2 0.569079 1 Ne s 3 0.511408 1 Ne s 22399 1 -0.258804 1 Ne s 22400 22401 Vector 3 Occ=2.000000D+00 E=-6.699760D-01 22402 MO Center= 4.5D-17, 2.6D-19, 6.3D-17, r^2= 3.5D-01 22403 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22404 ----- ------------ --------------- ----- ------------ --------------- 22405 6 0.610796 1 Ne pz 5 0.508481 1 Ne py 22406 9 0.250638 1 Ne pz 8 0.208654 1 Ne py 22407 22408 Vector 4 Occ=2.000000D+00 E=-6.699760D-01 22409 MO Center= -9.3D-17, -2.8D-17, -6.1D-18, r^2= 3.5D-01 22410 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22411 ----- ------------ --------------- ----- ------------ --------------- 22412 6 -0.473003 1 Ne pz 4 0.466931 1 Ne px 22413 5 0.453332 1 Ne py 9 -0.194095 1 Ne pz 22414 7 0.191604 1 Ne px 8 0.186024 1 Ne py 22415 22416 Vector 5 Occ=2.000000D+00 E=-6.699760D-01 22417 MO Center= -2.9D-17, 3.1D-17, -8.8D-18, r^2= 3.5D-01 22418 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22419 ----- ------------ --------------- ----- ------------ --------------- 22420 4 0.643117 1 Ne px 5 -0.428023 1 Ne py 22421 7 0.263901 1 Ne px 6 0.224639 1 Ne pz 22422 8 -0.175638 1 Ne py 22423 22424 Vector 6 Occ=0.000000D+00 E= 9.243637D-01 22425 MO Center= -8.6D-17, 1.0D-16, 5.3D-17, r^2= 1.1D+00 22426 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22427 ----- ------------ --------------- ----- ------------ --------------- 22428 8 0.851718 1 Ne py 5 -0.623005 1 Ne py 22429 7 -0.583675 1 Ne px 4 0.426940 1 Ne px 22430 9 0.302656 1 Ne pz 6 -0.221384 1 Ne pz 22431 22432 Vector 7 Occ=0.000000D+00 E= 9.243637D-01 22433 MO Center= 9.0D-17, -5.1D-18, -8.9D-17, r^2= 1.1D+00 22434 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22435 ----- ------------ --------------- ----- ------------ --------------- 22436 9 0.876184 1 Ne pz 6 -0.640902 1 Ne pz 22437 8 -0.533646 1 Ne py 5 0.390346 1 Ne py 22438 7 -0.324382 1 Ne px 4 0.237275 1 Ne px 22439 22440 Vector 8 Occ=0.000000D+00 E= 9.243637D-01 22441 MO Center= -3.4D-16, -1.0D-16, -2.4D-16, r^2= 1.1D+00 22442 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22443 ----- ------------ --------------- ----- ------------ --------------- 22444 7 0.843683 1 Ne px 4 -0.617128 1 Ne px 22445 9 0.546261 1 Ne pz 6 -0.399573 1 Ne pz 22446 8 0.384056 1 Ne py 5 -0.280925 1 Ne py 22447 22448 Vector 9 Occ=0.000000D+00 E= 1.188673D+00 22449 MO Center= 3.4D-16, -4.4D-17, 3.4D-16, r^2= 9.3D-01 22450 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22451 ----- ------------ --------------- ----- ------------ --------------- 22452 3 2.650664 1 Ne s 2 -1.473374 1 Ne s 22453 10 -0.561298 1 Ne dxx 13 -0.561298 1 Ne dyy 22454 15 -0.561298 1 Ne dzz 22455 22456 Vector 10 Occ=0.000000D+00 E= 2.809843D+00 22457 MO Center= -3.5D-16, -1.4D-16, 9.7D-17, r^2= 4.1D-01 22458 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22459 ----- ------------ --------------- ----- ------------ --------------- 22460 12 -1.232325 1 Ne dxz 11 1.164814 1 Ne dxy 22461 14 0.348972 1 Ne dyz 22462 22463 Vector 11 Occ=0.000000D+00 E= 2.809843D+00 22464 MO Center= 8.2D-17, 1.4D-16, 5.7D-18, r^2= 4.1D-01 22465 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22466 ----- ------------ --------------- ----- ------------ --------------- 22467 13 0.804533 1 Ne dyy 14 -0.731524 1 Ne dyz 22468 10 -0.719008 1 Ne dxx 12 -0.306821 1 Ne dxz 22469 11 -0.166179 1 Ne dxy 22470 22471 Vector 12 Occ=0.000000D+00 E= 2.809843D+00 22472 MO Center= 6.0D-17, 6.5D-17, -3.8D-19, r^2= 4.1D-01 22473 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22474 ----- ------------ --------------- ----- ------------ --------------- 22475 14 1.525139 1 Ne dyz 13 0.403113 1 Ne dyy 22476 10 -0.337433 1 Ne dxx 11 -0.245429 1 Ne dxy 22477 12 0.228835 1 Ne dxz 22478 22479 Vector 13 Occ=0.000000D+00 E= 2.809843D+00 22480 MO Center= 9.3D-17, -1.3D-17, -1.9D-17, r^2= 4.1D-01 22481 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22482 ----- ------------ --------------- ----- ------------ --------------- 22483 11 1.241285 1 Ne dxy 12 1.151979 1 Ne dxz 22484 13 0.196575 1 Ne dyy 22485 22486 Vector 14 Occ=0.000000D+00 E= 2.809843D+00 22487 MO Center= -4.2D-17, -4.9D-17, 9.6D-17, r^2= 4.1D-01 22488 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22489 ----- ------------ --------------- ----- ------------ --------------- 22490 15 0.988537 1 Ne dzz 10 -0.600390 1 Ne dxx 22491 13 -0.388147 1 Ne dyy 22492 22493 Vector 15 Occ=0.000000D+00 E= 5.048285D+00 22494 MO Center= 3.0D-17, 3.1D-18, 1.9D-17, r^2= 5.5D-01 22495 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22496 ----- ------------ --------------- ----- ------------ --------------- 22497 3 2.624521 1 Ne s 10 -1.410492 1 Ne dxx 22498 13 -1.410492 1 Ne dyy 15 -1.410492 1 Ne dzz 22499 1 -0.440483 1 Ne s 2 0.410003 1 Ne s 22500 22501 22502 Task times cpu: 0.1s wall: 0.1s 22503 22504 22505 NWChem Input Module 22506 ------------------- 22507 22508 22509 22510 NWChem DFT Module 22511 ----------------- 22512 22513 22514 22515 22516 Summary of "ao basis" -> "ao basis" (cartesian) 22517 ------------------------------------------------------------------------------ 22518 Tag Description Shells Functions and Types 22519 ---------------- ------------------------------ ------ --------------------- 22520 Ne user specified 6 15 3s2p1d 22521 22522 22523 Caching 1-el integrals 22524 22525 General Information 22526 ------------------- 22527 SCF calculation type: DFT 22528 Wavefunction type: closed shell. 22529 No. of atoms : 1 22530 No. of electrons : 10 22531 Alpha electrons : 5 22532 Beta electrons : 5 22533 Charge : 0 22534 Spin multiplicity: 1 22535 Use of symmetry is: off; symmetry adaption is: off 22536 Maximum number of iterations: 30 22537 AO basis - number of functions: 15 22538 number of shells: 6 22539 Convergence on energy requested: 1.00D-06 22540 Convergence on density requested: 1.00D-05 22541 Convergence on gradient requested: 5.00D-04 22542 22543 XC Information 22544 -------------- 22545 Slater Exchange Functional 1.000 local 22546 VWN V Correlation Functional 1.000 local 22547 22548 Grid Information 22549 ---------------- 22550 Grid used for XC integration: medium 22551 Radial quadrature: Mura-Knowles 22552 Angular quadrature: Lebedev. 22553 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 22554 --- ---------- --------- --------- --------- 22555 Ne 0.50 49 3.0 434 22556 Grid pruning is: on 22557 Number of quadrature shells: 49 22558 Spatial weights used: Erf1 22559 22560 Convergence Information 22561 ----------------------- 22562 Convergence aids based upon iterative change in 22563 total energy or number of iterations. 22564 Levelshifting, if invoked, occurs when the 22565 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 22566 DIIS, if invoked, will attempt to extrapolate 22567 using up to (NFOCK): 10 stored Fock matrices. 22568 22569 Damping( 0%) Levelshifting(0.5) DIIS 22570 --------------- ------------------- --------------- 22571 dE on: start ASAP start 22572 dE off: 2 iters 30 iters 30 iters 22573 22574 22575 Screening Tolerance Information 22576 ------------------------------- 22577 Density screening/tol_rho: 1.00D-10 22578 AO Gaussian exp screening on grid/accAOfunc: 14 22579 CD Gaussian exp screening on grid/accCDfunc: 20 22580 XC Gaussian exp screening on grid/accXCfunc: 20 22581 Schwarz screening/accCoul: 1.00D-08 22582 22583 ================================== 22584 === Current Density Functional === 22585 ================================== 22586 22587 0.50000000 Hartree-Fock Exchange 22588 1.00000000 BHLYP (BHANDHLYP, Gaussian inc.) 22589 22590 Superposition of Atomic Density Guess 22591 ------------------------------------- 22592 22593 Sum of atomic energies: -128.50462544 22594 22595 Non-variational initial energy 22596 ------------------------------ 22597 22598 Total energy = -128.504625 22599 1-e energy = -182.542959 22600 2-e energy = 54.038334 22601 HOMO = -0.852610 22602 LUMO = 1.078259 22603 22604 Time after variat. SCF: 11.2 22605 Time prior to 1st pass: 11.2 22606 22607 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 22608 Record size in doubles = 12289 No. of grid_pts per rec = 3070 22609 Max. records in memory = 3 Max. recs in file = 253312716 22610 22611 22612 Memory utilization after 1st SCF pass: 22613 Heap Space remaining (MW): 13.07 13069003 22614 Stack Space remaining (MW): 13.11 13107024 22615 22616 convergence iter energy DeltaE RMS-Dens Diis-err time 22617 ---------------- ----- ----------------- --------- --------- --------- ------ 22618 d= 0,ls=0.0,diis 1 -128.9141692147 -1.29D+02 2.68D-03 1.91D-02 11.2 22619 d= 0,ls=0.0,diis 2 -128.9143917322 -2.23D-04 8.20D-04 3.67D-04 11.2 22620 d= 0,ls=0.0,diis 3 -128.9144032646 -1.15D-05 3.60D-04 2.10D-04 11.3 22621 d= 0,ls=0.0,diis 4 -128.9144180217 -1.48D-05 5.35D-06 7.36D-09 11.3 22622 d= 0,ls=0.0,diis 5 -128.9144180225 -8.15D-10 3.76D-07 2.56D-10 11.3 22623 22624 22625 Total DFT energy = -128.914418022503 22626 One electron energy = -182.498790785005 22627 Coulomb energy = 66.049238053506 22628 Exchange-Corr. energy = -12.464865291004 22629 Nuclear repulsion energy = 0.000000000000 22630 22631 Numeric. integr. density = 9.999999388039 22632 22633 Total iterative time = 0.1s 22634 22635 22636 22637 DFT Final Molecular Orbital Analysis 22638 ------------------------------------ 22639 22640 Vector 1 Occ=2.000000D+00 E=-3.165613D+01 22641 MO Center= 3.6D-18, 1.8D-18, 2.8D-19, r^2= 9.5D-03 22642 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22643 ----- ------------ --------------- ----- ------------ --------------- 22644 1 0.999741 1 Ne s 22645 22646 Vector 2 Occ=2.000000D+00 E=-1.642505D+00 22647 MO Center= -1.4D-17, -2.3D-17, -5.1D-17, r^2= 2.7D-01 22648 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22649 ----- ------------ --------------- ----- ------------ --------------- 22650 2 0.573180 1 Ne s 3 0.510078 1 Ne s 22651 1 -0.258704 1 Ne s 22652 22653 Vector 3 Occ=2.000000D+00 E=-6.848594D-01 22654 MO Center= 6.5D-17, -3.6D-17, 6.6D-17, r^2= 3.5D-01 22655 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22656 ----- ------------ --------------- ----- ------------ --------------- 22657 4 0.685664 1 Ne px 6 0.402531 1 Ne pz 22658 7 0.279353 1 Ne px 9 0.163999 1 Ne pz 22659 22660 Vector 4 Occ=2.000000D+00 E=-6.848594D-01 22661 MO Center= -3.1D-18, -3.3D-17, 3.3D-17, r^2= 3.5D-01 22662 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22663 ----- ------------ --------------- ----- ------------ --------------- 22664 6 0.624631 1 Ne pz 4 -0.421414 1 Ne px 22665 5 -0.285742 1 Ne py 9 0.254487 1 Ne pz 22666 7 -0.171692 1 Ne px 22667 22668 Vector 5 Occ=2.000000D+00 E=-6.848594D-01 22669 MO Center= -8.2D-18, 5.5D-17, 2.4D-17, r^2= 3.5D-01 22670 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22671 ----- ------------ --------------- ----- ------------ --------------- 22672 5 0.741968 1 Ne py 6 0.311780 1 Ne pz 22673 8 0.302292 1 Ne py 22674 22675 Vector 6 Occ=0.000000D+00 E= 9.086887D-01 22676 MO Center= 9.5D-17, 2.5D-16, -3.5D-16, r^2= 1.1D+00 22677 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22678 ----- ------------ --------------- ----- ------------ --------------- 22679 9 0.854916 1 Ne pz 6 -0.623943 1 Ne pz 22680 8 -0.571840 1 Ne py 5 0.417346 1 Ne py 22681 7 -0.317828 1 Ne px 4 0.231961 1 Ne px 22682 22683 Vector 7 Occ=0.000000D+00 E= 9.086887D-01 22684 MO Center= 6.5D-17, -7.7D-17, -1.2D-17, r^2= 1.1D+00 22685 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22686 ----- ------------ --------------- ----- ------------ --------------- 22687 7 0.878557 1 Ne px 4 -0.641198 1 Ne px 22688 8 -0.616209 1 Ne py 5 0.449728 1 Ne py 22689 22690 Vector 8 Occ=0.000000D+00 E= 9.086887D-01 22691 MO Center= -5.0D-17, 2.4D-17, -1.7D-17, r^2= 1.1D+00 22692 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22693 ----- ------------ --------------- ----- ------------ --------------- 22694 8 0.672445 1 Ne py 9 0.648610 1 Ne pz 22695 7 0.534808 1 Ne px 5 -0.490770 1 Ne py 22696 6 -0.473375 1 Ne pz 4 -0.390319 1 Ne px 22697 22698 Vector 9 Occ=0.000000D+00 E= 1.174926D+00 22699 MO Center= -2.4D-16, -1.3D-16, 5.5D-16, r^2= 9.3D-01 22700 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22701 ----- ------------ --------------- ----- ------------ --------------- 22702 3 2.650374 1 Ne s 2 -1.472300 1 Ne s 22703 10 -0.560501 1 Ne dxx 13 -0.560501 1 Ne dyy 22704 15 -0.560501 1 Ne dzz 22705 22706 Vector 10 Occ=0.000000D+00 E= 2.798940D+00 22707 MO Center= 6.8D-17, -1.6D-16, 5.1D-17, r^2= 4.1D-01 22708 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22709 ----- ------------ --------------- ----- ------------ --------------- 22710 11 1.143374 1 Ne dxy 12 -1.075670 1 Ne dxz 22711 14 0.704649 1 Ne dyz 22712 22713 Vector 11 Occ=0.000000D+00 E= 2.798940D+00 22714 MO Center= 4.3D-17, 1.6D-16, 5.2D-17, r^2= 4.1D-01 22715 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22716 ----- ------------ --------------- ----- ------------ --------------- 22717 13 0.811215 1 Ne dyy 14 0.745591 1 Ne dyz 22718 10 -0.692388 1 Ne dxx 12 0.370229 1 Ne dxz 22719 22720 Vector 12 Occ=0.000000D+00 E= 2.798940D+00 22721 MO Center= -7.2D-17, -1.5D-16, 3.0D-17, r^2= 4.1D-01 22722 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22723 ----- ------------ --------------- ----- ------------ --------------- 22724 14 1.318787 1 Ne dyz 12 0.735558 1 Ne dxz 22725 13 -0.457058 1 Ne dyy 10 0.342481 1 Ne dxx 22726 11 -0.202755 1 Ne dxy 22727 22728 Vector 13 Occ=0.000000D+00 E= 2.798940D+00 22729 MO Center= 1.6D-16, -8.8D-17, 6.1D-17, r^2= 4.1D-01 22730 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22731 ----- ------------ --------------- ----- ------------ --------------- 22732 11 1.092617 1 Ne dxy 12 0.783306 1 Ne dxz 22733 15 0.590972 1 Ne dzz 14 -0.370771 1 Ne dyz 22734 10 -0.338512 1 Ne dxx 13 -0.252461 1 Ne dyy 22735 22736 Vector 14 Occ=0.000000D+00 E= 2.798940D+00 22737 MO Center= 5.3D-17, 2.4D-17, 1.3D-17, r^2= 4.1D-01 22738 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22739 ----- ------------ --------------- ----- ------------ --------------- 22740 15 -0.786075 1 Ne dzz 12 0.742461 1 Ne dxz 22741 11 0.673746 1 Ne dxy 10 0.525499 1 Ne dxx 22742 14 -0.266259 1 Ne dyz 13 0.260575 1 Ne dyy 22743 22744 Vector 15 Occ=0.000000D+00 E= 5.024732D+00 22745 MO Center= -1.2D-17, -2.5D-18, 1.0D-18, r^2= 5.5D-01 22746 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22747 ----- ------------ --------------- ----- ------------ --------------- 22748 3 2.625067 1 Ne s 10 -1.410811 1 Ne dxx 22749 13 -1.410811 1 Ne dyy 15 -1.410811 1 Ne dzz 22750 1 -0.438977 1 Ne s 2 0.408163 1 Ne s 22751 22752 22753 Task times cpu: 0.1s wall: 0.1s 22754 22755 22756 NWChem Input Module 22757 ------------------- 22758 22759 22760 22761 NWChem DFT Module 22762 ----------------- 22763 22764 22765 22766 22767 Summary of "ao basis" -> "ao basis" (cartesian) 22768 ------------------------------------------------------------------------------ 22769 Tag Description Shells Functions and Types 22770 ---------------- ------------------------------ ------ --------------------- 22771 Ne user specified 6 15 3s2p1d 22772 22773 22774 Caching 1-el integrals 22775 22776 General Information 22777 ------------------- 22778 SCF calculation type: DFT 22779 Wavefunction type: closed shell. 22780 No. of atoms : 1 22781 No. of electrons : 10 22782 Alpha electrons : 5 22783 Beta electrons : 5 22784 Charge : 0 22785 Spin multiplicity: 1 22786 Use of symmetry is: off; symmetry adaption is: off 22787 Maximum number of iterations: 30 22788 AO basis - number of functions: 15 22789 number of shells: 6 22790 Convergence on energy requested: 1.00D-06 22791 Convergence on density requested: 1.00D-05 22792 Convergence on gradient requested: 5.00D-04 22793 22794 XC Information 22795 -------------- 22796 Slater Exchange Functional 1.000 local 22797 VWN V Correlation Functional 1.000 local 22798 22799 Grid Information 22800 ---------------- 22801 Grid used for XC integration: medium 22802 Radial quadrature: Mura-Knowles 22803 Angular quadrature: Lebedev. 22804 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 22805 --- ---------- --------- --------- --------- 22806 Ne 0.50 49 3.0 434 22807 Grid pruning is: on 22808 Number of quadrature shells: 49 22809 Spatial weights used: Erf1 22810 22811 Convergence Information 22812 ----------------------- 22813 Convergence aids based upon iterative change in 22814 total energy or number of iterations. 22815 Levelshifting, if invoked, occurs when the 22816 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 22817 DIIS, if invoked, will attempt to extrapolate 22818 using up to (NFOCK): 10 stored Fock matrices. 22819 22820 Damping( 0%) Levelshifting(0.5) DIIS 22821 --------------- ------------------- --------------- 22822 dE on: start ASAP start 22823 dE off: 2 iters 30 iters 30 iters 22824 22825 22826 Screening Tolerance Information 22827 ------------------------------- 22828 Density screening/tol_rho: 1.00D-10 22829 AO Gaussian exp screening on grid/accAOfunc: 14 22830 CD Gaussian exp screening on grid/accCDfunc: 20 22831 XC Gaussian exp screening on grid/accXCfunc: 20 22832 Schwarz screening/accCoul: 1.00D-08 22833 22834 ================================== 22835 === Current Density Functional === 22836 ================================== 22837 22838 1.00000000 BOP (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 110, 10664 (1999) doi:10.1063/1.479012) 22839 22840 Superposition of Atomic Density Guess 22841 ------------------------------------- 22842 22843 Sum of atomic energies: -128.50462544 22844 22845 Non-variational initial energy 22846 ------------------------------ 22847 22848 Total energy = -128.504625 22849 1-e energy = -182.542959 22850 2-e energy = 54.038334 22851 HOMO = -0.852610 22852 LUMO = 1.078259 22853 22854 Time after variat. SCF: 11.3 22855 Time prior to 1st pass: 11.3 22856 22857 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 22858 Record size in doubles = 12289 No. of grid_pts per rec = 3070 22859 Max. records in memory = 3 Max. recs in file = 253312716 22860 22861 22862 Memory utilization after 1st SCF pass: 22863 Heap Space remaining (MW): 13.07 13069003 22864 Stack Space remaining (MW): 13.11 13107024 22865 22866 convergence iter energy DeltaE RMS-Dens Diis-err time 22867 ---------------- ----- ----------------- --------- --------- --------- ------ 22868 d= 0,ls=0.0,diis 1 -128.9330133315 -1.29D+02 7.59D-03 8.16D-02 11.4 22869 d= 0,ls=0.0,diis 2 -128.9336745220 -6.61D-04 4.55D-03 9.21D-03 11.4 22870 d= 0,ls=0.0,diis 3 -128.9337848213 -1.10D-04 2.18D-03 7.53D-03 11.4 22871 d= 0,ls=0.0,diis 4 -128.9343260848 -5.41D-04 4.91D-06 4.33D-08 11.4 22872 d= 0,ls=0.0,diis 5 -128.9343260878 -2.99D-09 6.83D-08 6.41D-12 11.4 22873 22874 22875 Total DFT energy = -128.934326087757 22876 One electron energy = -182.381300081143 22877 Coulomb energy = 65.911686869984 22878 Exchange-Corr. energy = -12.464712876598 22879 Nuclear repulsion energy = 0.000000000000 22880 22881 Numeric. integr. density = 9.999999378830 22882 22883 Total iterative time = 0.1s 22884 22885 22886 22887 DFT Final Molecular Orbital Analysis 22888 ------------------------------------ 22889 22890 Vector 1 Occ=2.000000D+00 E=-3.052089D+01 22891 MO Center= 1.5D-19, 2.1D-18, 3.5D-19, r^2= 9.5D-03 22892 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22893 ----- ------------ --------------- ----- ------------ --------------- 22894 1 0.999121 1 Ne s 22895 22896 Vector 2 Occ=2.000000D+00 E=-1.316945D+00 22897 MO Center= 6.5D-17, -2.7D-17, -7.4D-18, r^2= 2.7D-01 22898 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22899 ----- ------------ --------------- ----- ------------ --------------- 22900 2 0.565623 1 Ne s 3 0.528694 1 Ne s 22901 1 -0.259722 1 Ne s 22902 22903 Vector 3 Occ=2.000000D+00 E=-4.782877D-01 22904 MO Center= 1.8D-17, -1.3D-17, -8.7D-17, r^2= 3.5D-01 22905 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22906 ----- ------------ --------------- ----- ------------ --------------- 22907 6 0.726755 1 Ne pz 5 0.336872 1 Ne py 22908 9 0.298958 1 Ne pz 22909 22910 Vector 4 Occ=2.000000D+00 E=-4.782877D-01 22911 MO Center= -1.1D-16, 1.2D-16, -1.2D-17, r^2= 3.5D-01 22912 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22913 ----- ------------ --------------- ----- ------------ --------------- 22914 4 0.596313 1 Ne px 5 -0.465241 1 Ne py 22915 6 0.272931 1 Ne pz 7 0.245299 1 Ne px 22916 8 -0.191382 1 Ne py 22917 22918 Vector 5 Occ=2.000000D+00 E=-4.782877D-01 22919 MO Center= -5.5D-17, -8.1D-17, 6.0D-17, r^2= 3.5D-01 22920 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22921 ----- ------------ --------------- ----- ------------ --------------- 22922 5 0.562670 1 Ne py 4 0.534852 1 Ne px 22923 8 0.231460 1 Ne py 7 0.220017 1 Ne px 22924 6 -0.209438 1 Ne pz 22925 22926 Vector 6 Occ=0.000000D+00 E= 7.838934D-01 22927 MO Center= 2.6D-16, -4.5D-17, -2.8D-16, r^2= 1.1D+00 22928 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22929 ----- ------------ --------------- ----- ------------ --------------- 22930 7 0.746080 1 Ne px 9 -0.739911 1 Ne pz 22931 4 -0.546157 1 Ne px 6 0.541641 1 Ne pz 22932 8 -0.230614 1 Ne py 5 0.168818 1 Ne py 22933 22934 Vector 7 Occ=0.000000D+00 E= 7.838934D-01 22935 MO Center= 1.3D-15, 5.0D-16, 1.1D-15, r^2= 1.1D+00 22936 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22937 ----- ------------ --------------- ----- ------------ --------------- 22938 7 0.771260 1 Ne px 9 0.677351 1 Ne pz 22939 4 -0.564590 1 Ne px 6 -0.495845 1 Ne pz 22940 8 0.321931 1 Ne py 5 -0.235665 1 Ne py 22941 22942 Vector 8 Occ=0.000000D+00 E= 7.838934D-01 22943 MO Center= -5.9D-17, 5.8D-16, -2.0D-16, r^2= 1.1D+00 22944 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22945 ----- ------------ --------------- ----- ------------ --------------- 22946 8 1.000232 1 Ne py 5 -0.732205 1 Ne py 22947 9 -0.388604 1 Ne pz 6 0.284472 1 Ne pz 22948 22949 Vector 9 Occ=0.000000D+00 E= 1.052440D+00 22950 MO Center= -1.4D-15, -9.3D-16, -7.9D-16, r^2= 9.2D-01 22951 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22952 ----- ------------ --------------- ----- ------------ --------------- 22953 3 2.612185 1 Ne s 2 -1.480763 1 Ne s 22954 10 -0.541612 1 Ne dxx 13 -0.541612 1 Ne dyy 22955 15 -0.541612 1 Ne dzz 22956 22957 Vector 10 Occ=0.000000D+00 E= 2.604253D+00 22958 MO Center= -9.0D-17, 1.4D-16, -5.7D-17, r^2= 4.1D-01 22959 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22960 ----- ------------ --------------- ----- ------------ --------------- 22961 14 1.176381 1 Ne dyz 11 1.033621 1 Ne dxy 22962 12 -0.715832 1 Ne dxz 22963 22964 Vector 11 Occ=0.000000D+00 E= 2.604253D+00 22965 MO Center= 4.4D-17, -9.3D-17, 3.9D-18, r^2= 4.1D-01 22966 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22967 ----- ------------ --------------- ----- ------------ --------------- 22968 10 0.828957 1 Ne dxx 13 -0.788564 1 Ne dyy 22969 12 -0.602774 1 Ne dxz 22970 22971 Vector 12 Occ=0.000000D+00 E= 2.604253D+00 22972 MO Center= -1.1D-16, -1.6D-16, 1.5D-16, r^2= 4.1D-01 22973 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22974 ----- ------------ --------------- ----- ------------ --------------- 22975 14 1.146603 1 Ne dyz 12 1.102345 1 Ne dxz 22976 11 -0.474588 1 Ne dxy 13 -0.264488 1 Ne dyy 22977 10 0.225840 1 Ne dxx 22978 22979 Vector 13 Occ=0.000000D+00 E= 2.604253D+00 22980 MO Center= 2.4D-17, -1.1D-17, -3.6D-17, r^2= 4.1D-01 22981 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22982 ----- ------------ --------------- ----- ------------ --------------- 22983 11 1.080816 1 Ne dxy 12 0.783320 1 Ne dxz 22984 15 -0.588098 1 Ne dzz 10 0.414911 1 Ne dxx 22985 14 -0.349627 1 Ne dyz 13 0.173187 1 Ne dyy 22986 22987 Vector 14 Occ=0.000000D+00 E= 2.604253D+00 22988 MO Center= 2.3D-17, -2.1D-17, 3.9D-17, r^2= 4.1D-01 22989 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22990 ----- ------------ --------------- ----- ------------ --------------- 22991 15 0.804550 1 Ne dzz 11 0.733038 1 Ne dxy 22992 12 0.543592 1 Ne dxz 13 -0.525340 1 Ne dyy 22993 14 -0.405811 1 Ne dyz 10 -0.279210 1 Ne dxx 22994 22995 Vector 15 Occ=0.000000D+00 E= 4.745193D+00 22996 MO Center= -1.8D-17, -3.0D-17, -1.9D-17, r^2= 5.6D-01 22997 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22998 ----- ------------ --------------- ----- ------------ --------------- 22999 3 2.659442 1 Ne s 10 -1.418185 1 Ne dxx 23000 13 -1.418185 1 Ne dyy 15 -1.418185 1 Ne dzz 23001 1 -0.439711 1 Ne s 2 0.387549 1 Ne s 23002 23003 23004 Task times cpu: 0.1s wall: 0.1s 23005 23006 23007 NWChem Input Module 23008 ------------------- 23009 23010 23011 23012 NWChem DFT Module 23013 ----------------- 23014 23015 23016 23017 23018 Summary of "ao basis" -> "ao basis" (cartesian) 23019 ------------------------------------------------------------------------------ 23020 Tag Description Shells Functions and Types 23021 ---------------- ------------------------------ ------ --------------------- 23022 Ne user specified 6 15 3s2p1d 23023 23024 23025 Caching 1-el integrals 23026 23027 General Information 23028 ------------------- 23029 SCF calculation type: DFT 23030 Wavefunction type: closed shell. 23031 No. of atoms : 1 23032 No. of electrons : 10 23033 Alpha electrons : 5 23034 Beta electrons : 5 23035 Charge : 0 23036 Spin multiplicity: 1 23037 Use of symmetry is: off; symmetry adaption is: off 23038 Maximum number of iterations: 30 23039 AO basis - number of functions: 15 23040 number of shells: 6 23041 Convergence on energy requested: 1.00D-06 23042 Convergence on density requested: 1.00D-05 23043 Convergence on gradient requested: 5.00D-04 23044 23045 XC Information 23046 -------------- 23047 Slater Exchange Functional 1.000 local 23048 VWN V Correlation Functional 1.000 local 23049 23050 Grid Information 23051 ---------------- 23052 Grid used for XC integration: medium 23053 Radial quadrature: Mura-Knowles 23054 Angular quadrature: Lebedev. 23055 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 23056 --- ---------- --------- --------- --------- 23057 Ne 0.50 49 3.0 434 23058 Grid pruning is: on 23059 Number of quadrature shells: 49 23060 Spatial weights used: Erf1 23061 23062 Convergence Information 23063 ----------------------- 23064 Convergence aids based upon iterative change in 23065 total energy or number of iterations. 23066 Levelshifting, if invoked, occurs when the 23067 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 23068 DIIS, if invoked, will attempt to extrapolate 23069 using up to (NFOCK): 10 stored Fock matrices. 23070 23071 Damping( 0%) Levelshifting(0.5) DIIS 23072 --------------- ------------------- --------------- 23073 dE on: start ASAP start 23074 dE off: 2 iters 30 iters 30 iters 23075 23076 23077 Screening Tolerance Information 23078 ------------------------------- 23079 Density screening/tol_rho: 1.00D-10 23080 AO Gaussian exp screening on grid/accAOfunc: 14 23081 CD Gaussian exp screening on grid/accCDfunc: 20 23082 XC Gaussian exp screening on grid/accXCfunc: 20 23083 Schwarz screening/accCoul: 1.00D-08 23084 23085 ================================== 23086 === Current Density Functional === 23087 ================================== 23088 23089 0.42800000 Hartree-Fock Exchange 23090 1.00000000 MPW1K (BJ Lynch, PL Fast, M Harris, DG Truhlar, J.Phys.Chem. A 104, 4811 (2000) doi:10.1021/jp000497z) 23091 23092 Superposition of Atomic Density Guess 23093 ------------------------------------- 23094 23095 Sum of atomic energies: -128.50462544 23096 23097 Non-variational initial energy 23098 ------------------------------ 23099 23100 Total energy = -128.504625 23101 1-e energy = -182.542959 23102 2-e energy = 54.038334 23103 HOMO = -0.852610 23104 LUMO = 1.078259 23105 23106 Time after variat. SCF: 11.5 23107 Time prior to 1st pass: 11.5 23108 23109 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 23110 Record size in doubles = 12289 No. of grid_pts per rec = 3070 23111 Max. records in memory = 3 Max. recs in file = 253312716 23112 23113 23114 Memory utilization after 1st SCF pass: 23115 Heap Space remaining (MW): 13.07 13069003 23116 Stack Space remaining (MW): 13.11 13107024 23117 23118 convergence iter energy DeltaE RMS-Dens Diis-err time 23119 ---------------- ----- ----------------- --------- --------- --------- ------ 23120 d= 0,ls=0.0,diis 1 -128.9129291960 -1.29D+02 2.06D-03 2.24D-02 11.5 23121 d= 0,ls=0.0,diis 2 -128.9131452671 -2.16D-04 5.84D-04 1.63D-04 11.5 23122 d= 0,ls=0.0,diis 3 -128.9131497570 -4.49D-06 2.62D-04 1.12D-04 11.5 23123 d= 0,ls=0.0,diis 4 -128.9131576540 -7.90D-06 5.79D-06 1.44D-08 11.6 23124 d= 0,ls=0.0,diis 5 -128.9131576552 -1.13D-09 2.50D-07 1.26D-10 11.6 23125 23126 23127 Total DFT energy = -128.913157655155 23128 One electron energy = -182.517971615849 23129 Coulomb energy = 66.070670808786 23130 Exchange-Corr. energy = -12.465856848092 23131 Nuclear repulsion energy = 0.000000000000 23132 23133 Numeric. integr. density = 9.999999391174 23134 23135 Total iterative time = 0.1s 23136 23137 23138 23139 DFT Final Molecular Orbital Analysis 23140 ------------------------------------ 23141 23142 Vector 1 Occ=2.000000D+00 E=-3.147421D+01 23143 MO Center= -5.2D-19, 1.3D-19, 8.1D-19, r^2= 9.5D-03 23144 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23145 ----- ------------ --------------- ----- ------------ --------------- 23146 1 0.999669 1 Ne s 23147 23148 Vector 2 Occ=2.000000D+00 E=-1.603399D+00 23149 MO Center= 4.7D-18, 6.6D-18, -1.7D-17, r^2= 2.7D-01 23150 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23151 ----- ------------ --------------- ----- ------------ --------------- 23152 2 0.572850 1 Ne s 3 0.507333 1 Ne s 23153 1 -0.258319 1 Ne s 23154 23155 Vector 3 Occ=2.000000D+00 E=-6.588272D-01 23156 MO Center= 2.1D-17, -3.4D-18, 5.7D-17, r^2= 3.5D-01 23157 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23158 ----- ------------ --------------- ----- ------------ --------------- 23159 5 0.614791 1 Ne py 6 0.429656 1 Ne pz 23160 4 -0.296343 1 Ne px 8 0.249646 1 Ne py 23161 9 0.174469 1 Ne pz 23162 23163 Vector 4 Occ=2.000000D+00 E=-6.588272D-01 23164 MO Center= 1.2D-17, -5.1D-17, 6.4D-17, r^2= 3.5D-01 23165 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23166 ----- ------------ --------------- ----- ------------ --------------- 23167 6 0.682258 1 Ne pz 5 -0.395955 1 Ne py 23168 9 0.277043 1 Ne pz 4 0.167734 1 Ne px 23169 8 -0.160784 1 Ne py 23170 23171 Vector 5 Occ=2.000000D+00 E=-6.588272D-01 23172 MO Center= -3.4D-17, -4.0D-18, 1.5D-17, r^2= 3.5D-01 23173 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23174 ----- ------------ --------------- ----- ------------ --------------- 23175 4 0.731052 1 Ne px 5 0.340063 1 Ne py 23176 7 0.296856 1 Ne px 23177 23178 Vector 6 Occ=0.000000D+00 E= 9.006624D-01 23179 MO Center= 1.3D-16, 1.3D-16, -2.7D-16, r^2= 1.1D+00 23180 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23181 ----- ------------ --------------- ----- ------------ --------------- 23182 9 0.843003 1 Ne pz 6 -0.614610 1 Ne pz 23183 7 -0.533826 1 Ne px 8 -0.404751 1 Ne py 23184 4 0.389198 1 Ne px 5 0.295093 1 Ne py 23185 23186 Vector 7 Occ=0.000000D+00 E= 9.006624D-01 23187 MO Center= 3.4D-16, -7.7D-17, 1.4D-16, r^2= 1.1D+00 23188 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23189 ----- ------------ --------------- ----- ------------ --------------- 23190 7 0.921601 1 Ne px 4 -0.671914 1 Ne px 23191 9 0.395263 1 Ne pz 8 -0.392258 1 Ne py 23192 6 -0.288175 1 Ne pz 5 0.285984 1 Ne py 23193 23194 Vector 8 Occ=0.000000D+00 E= 9.006624D-01 23195 MO Center= 1.3D-16, 8.9D-16, 5.2D-16, r^2= 1.1D+00 23196 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23197 ----- ------------ --------------- ----- ------------ --------------- 23198 8 0.917474 1 Ne py 5 -0.668905 1 Ne py 23199 9 0.540889 1 Ne pz 6 -0.394347 1 Ne pz 23200 7 0.158520 1 Ne px 23201 23202 Vector 9 Occ=0.000000D+00 E= 1.161185D+00 23203 MO Center= -6.3D-16, -7.3D-16, -3.3D-16, r^2= 9.3D-01 23204 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23205 ----- ------------ --------------- ----- ------------ --------------- 23206 3 2.641399 1 Ne s 2 -1.473660 1 Ne s 23207 10 -0.555669 1 Ne dxx 13 -0.555669 1 Ne dyy 23208 15 -0.555669 1 Ne dzz 23209 23210 Vector 10 Occ=0.000000D+00 E= 2.759516D+00 23211 MO Center= 8.4D-17, 2.4D-18, 5.0D-17, r^2= 4.1D-01 23212 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23213 ----- ------------ --------------- ----- ------------ --------------- 23214 12 1.026498 1 Ne dxz 11 -0.819887 1 Ne dxy 23215 13 -0.585016 1 Ne dyy 10 0.526431 1 Ne dxx 23216 14 -0.168747 1 Ne dyz 23217 23218 Vector 11 Occ=0.000000D+00 E= 2.759516D+00 23219 MO Center= -4.4D-17, -6.4D-17, -4.4D-18, r^2= 4.1D-01 23220 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23221 ----- ------------ --------------- ----- ------------ --------------- 23222 11 1.112175 1 Ne dxy 14 1.006796 1 Ne dyz 23223 12 0.843389 1 Ne dxz 23224 23225 Vector 12 Occ=0.000000D+00 E= 2.759516D+00 23226 MO Center= 8.0D-17, -1.4D-16, -8.8D-18, r^2= 4.1D-01 23227 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23228 ----- ------------ --------------- ----- ------------ --------------- 23229 14 1.242128 1 Ne dyz 12 -0.888989 1 Ne dxz 23230 11 -0.553513 1 Ne dxy 13 -0.303492 1 Ne dyy 23231 10 0.296760 1 Ne dxx 23232 23233 Vector 13 Occ=0.000000D+00 E= 2.759516D+00 23234 MO Center= -1.2D-17, -5.7D-18, 1.1D-16, r^2= 4.1D-01 23235 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23236 ----- ------------ --------------- ----- ------------ --------------- 23237 15 0.893122 1 Ne dzz 10 -0.740101 1 Ne dxx 23238 11 -0.373484 1 Ne dxy 14 0.266052 1 Ne dyz 23239 12 0.228170 1 Ne dxz 13 -0.153021 1 Ne dyy 23240 23241 Vector 14 Occ=0.000000D+00 E= 2.759516D+00 23242 MO Center= -2.0D-17, -1.0D-16, 4.8D-17, r^2= 4.1D-01 23243 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23244 ----- ------------ --------------- ----- ------------ --------------- 23245 11 0.803109 1 Ne dxy 13 -0.728449 1 Ne dyy 23246 12 -0.626606 1 Ne dxz 14 -0.586702 1 Ne dyz 23247 15 0.445233 1 Ne dzz 10 0.283216 1 Ne dxx 23248 23249 Vector 15 Occ=0.000000D+00 E= 4.985735D+00 23250 MO Center= -1.5D-17, -9.1D-18, 1.8D-18, r^2= 5.5D-01 23251 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23252 ----- ------------ --------------- ----- ------------ --------------- 23253 3 2.634627 1 Ne s 10 -1.412715 1 Ne dxx 23254 13 -1.412715 1 Ne dyy 15 -1.412715 1 Ne dzz 23255 1 -0.439365 1 Ne s 2 0.403692 1 Ne s 23256 23257 23258 Task times cpu: 0.2s wall: 0.2s 23259 23260 23261 NWChem Input Module 23262 ------------------- 23263 23264 23265 23266 NWChem DFT Module 23267 ----------------- 23268 23269 23270 23271 23272 Summary of "ao basis" -> "ao basis" (cartesian) 23273 ------------------------------------------------------------------------------ 23274 Tag Description Shells Functions and Types 23275 ---------------- ------------------------------ ------ --------------------- 23276 Ne user specified 6 15 3s2p1d 23277 23278 23279 Caching 1-el integrals 23280 23281 General Information 23282 ------------------- 23283 SCF calculation type: DFT 23284 Wavefunction type: closed shell. 23285 No. of atoms : 1 23286 No. of electrons : 10 23287 Alpha electrons : 5 23288 Beta electrons : 5 23289 Charge : 0 23290 Spin multiplicity: 1 23291 Use of symmetry is: off; symmetry adaption is: off 23292 Maximum number of iterations: 30 23293 AO basis - number of functions: 15 23294 number of shells: 6 23295 Convergence on energy requested: 1.00D-06 23296 Convergence on density requested: 1.00D-05 23297 Convergence on gradient requested: 5.00D-04 23298 23299 XC Information 23300 -------------- 23301 Slater Exchange Functional 1.000 local 23302 VWN V Correlation Functional 1.000 local 23303 23304 Grid Information 23305 ---------------- 23306 Grid used for XC integration: medium 23307 Radial quadrature: Mura-Knowles 23308 Angular quadrature: Lebedev. 23309 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 23310 --- ---------- --------- --------- --------- 23311 Ne 0.50 49 3.0 434 23312 Grid pruning is: on 23313 Number of quadrature shells: 49 23314 Spatial weights used: Erf1 23315 23316 Convergence Information 23317 ----------------------- 23318 Convergence aids based upon iterative change in 23319 total energy or number of iterations. 23320 Levelshifting, if invoked, occurs when the 23321 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 23322 DIIS, if invoked, will attempt to extrapolate 23323 using up to (NFOCK): 10 stored Fock matrices. 23324 23325 Damping( 0%) Levelshifting(0.5) DIIS 23326 --------------- ------------------- --------------- 23327 dE on: start ASAP start 23328 dE off: 2 iters 30 iters 30 iters 23329 23330 23331 Screening Tolerance Information 23332 ------------------------------- 23333 Density screening/tol_rho: 1.00D-10 23334 AO Gaussian exp screening on grid/accAOfunc: 14 23335 CD Gaussian exp screening on grid/accCDfunc: 20 23336 XC Gaussian exp screening on grid/accXCfunc: 20 23337 Schwarz screening/accCoul: 1.00D-08 23338 23339 ================================== 23340 === Current Density Functional === 23341 ================================== 23342 23343 0.31000000 Hartree-Fock Exchange 23344 1.00000000 MPW1B95 (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) 23345 23346 Superposition of Atomic Density Guess 23347 ------------------------------------- 23348 23349 Sum of atomic energies: -128.50462544 23350 23351 Non-variational initial energy 23352 ------------------------------ 23353 23354 Total energy = -128.504625 23355 1-e energy = -182.542959 23356 2-e energy = 54.038334 23357 HOMO = -0.852610 23358 LUMO = 1.078259 23359 23360 Time after variat. SCF: 11.6 23361 Time prior to 1st pass: 11.6 23362 23363 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 23364 Record size in doubles = 12289 No. of grid_pts per rec = 3070 23365 Max. records in memory = 3 Max. recs in file = 253312716 23366 23367 23368 Memory utilization after 1st SCF pass: 23369 Heap Space remaining (MW): 13.07 13069003 23370 Stack Space remaining (MW): 13.11 13107024 23371 23372 convergence iter energy DeltaE RMS-Dens Diis-err time 23373 ---------------- ----- ----------------- --------- --------- --------- ------ 23374 d= 0,ls=0.0,diis 1 -128.9278374142 -1.29D+02 3.56D-03 2.94D-02 11.6 23375 d= 0,ls=0.0,diis 2 -128.9281911997 -3.54D-04 1.04D-03 4.90D-04 11.7 23376 d= 0,ls=0.0,diis 3 -128.9281981154 -6.92D-06 4.99D-04 4.02D-04 11.7 23377 d= 0,ls=0.0,diis 4 -128.9282266242 -2.85D-05 4.01D-06 4.51D-09 11.7 23378 d= 0,ls=0.0,diis 5 -128.9282266247 -4.36D-10 3.12D-07 1.73D-10 11.7 23379 23380 23381 Total DFT energy = -128.928226624669 23382 One electron energy = -182.499010062963 23383 Coulomb energy = 66.048672753984 23384 Exchange-Corr. energy = -12.477889315691 23385 Nuclear repulsion energy = 0.000000000000 23386 23387 Numeric. integr. density = 9.999999389311 23388 23389 Total iterative time = 0.1s 23390 23391 23392 23393 DFT Final Molecular Orbital Analysis 23394 ------------------------------------ 23395 23396 Vector 1 Occ=2.000000D+00 E=-3.120619D+01 23397 MO Center= 4.1D-19, 2.0D-18, 6.2D-19, r^2= 9.5D-03 23398 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23399 ----- ------------ --------------- ----- ------------ --------------- 23400 1 0.999631 1 Ne s 23401 23402 Vector 2 Occ=2.000000D+00 E=-1.513395D+00 23403 MO Center= -2.2D-17, -2.1D-17, -8.0D-17, r^2= 2.7D-01 23404 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23405 ----- ------------ --------------- ----- ------------ --------------- 23406 2 0.571173 1 Ne s 3 0.514892 1 Ne s 23407 1 -0.258774 1 Ne s 23408 23409 Vector 3 Occ=2.000000D+00 E=-6.035904D-01 23410 MO Center= 1.5D-17, -3.0D-17, 2.3D-19, r^2= 3.5D-01 23411 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23412 ----- ------------ --------------- ----- ------------ --------------- 23413 4 0.726033 1 Ne px 5 -0.313552 1 Ne py 23414 7 0.295393 1 Ne px 6 -0.156122 1 Ne pz 23415 23416 Vector 4 Occ=2.000000D+00 E=-6.035904D-01 23417 MO Center= -1.7D-17, 9.0D-18, 4.5D-17, r^2= 3.5D-01 23418 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23419 ----- ------------ --------------- ----- ------------ --------------- 23420 6 0.774960 1 Ne pz 9 0.315299 1 Ne pz 23421 4 0.204186 1 Ne px 23422 23423 Vector 5 Occ=2.000000D+00 E=-6.035904D-01 23424 MO Center= -2.8D-17, -2.1D-17, 4.9D-17, r^2= 3.5D-01 23425 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23426 ----- ------------ --------------- ----- ------------ --------------- 23427 5 0.737523 1 Ne py 8 0.300067 1 Ne py 23428 4 0.284599 1 Ne px 6 -0.157719 1 Ne pz 23429 23430 Vector 6 Occ=0.000000D+00 E= 8.650289D-01 23431 MO Center= 4.2D-17, -7.3D-18, 5.8D-17, r^2= 1.1D+00 23432 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23433 ----- ------------ --------------- ----- ------------ --------------- 23434 7 0.798911 1 Ne px 8 0.718284 1 Ne py 23435 4 -0.582818 1 Ne px 5 -0.523999 1 Ne py 23436 23437 Vector 7 Occ=0.000000D+00 E= 8.650289D-01 23438 MO Center= -3.7D-16, 4.1D-16, 2.7D-16, r^2= 1.1D+00 23439 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23440 ----- ------------ --------------- ----- ------------ --------------- 23441 8 0.724726 1 Ne py 7 -0.606198 1 Ne px 23442 5 -0.528699 1 Ne py 9 0.516161 1 Ne pz 23443 4 0.442231 1 Ne px 6 -0.376548 1 Ne pz 23444 23445 Vector 8 Occ=0.000000D+00 E= 8.650289D-01 23446 MO Center= 2.0D-16, -2.1D-16, 5.8D-16, r^2= 1.1D+00 23447 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23448 ----- ------------ --------------- ----- ------------ --------------- 23449 9 0.942214 1 Ne pz 6 -0.687360 1 Ne pz 23450 7 0.391652 1 Ne px 8 -0.343462 1 Ne py 23451 4 -0.285716 1 Ne px 5 0.250561 1 Ne py 23452 23453 Vector 9 Occ=0.000000D+00 E= 1.129865D+00 23454 MO Center= 7.0D-17, -2.1D-16, -9.7D-16, r^2= 9.3D-01 23455 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23456 ----- ------------ --------------- ----- ------------ --------------- 23457 3 2.633566 1 Ne s 2 -1.475597 1 Ne s 23458 10 -0.551894 1 Ne dxx 13 -0.551894 1 Ne dyy 23459 15 -0.551894 1 Ne dzz 23460 23461 Vector 10 Occ=0.000000D+00 E= 2.716342D+00 23462 MO Center= 6.9D-17, 2.5D-17, 4.6D-18, r^2= 4.1D-01 23463 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23464 ----- ------------ --------------- ----- ------------ --------------- 23465 14 1.026715 1 Ne dyz 12 0.842917 1 Ne dxz 23466 11 -0.798938 1 Ne dxy 10 0.420623 1 Ne dxx 23467 13 -0.339030 1 Ne dyy 23468 23469 Vector 11 Occ=0.000000D+00 E= 2.716342D+00 23470 MO Center= -2.8D-18, 2.5D-16, 2.8D-17, r^2= 4.1D-01 23471 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23472 ----- ------------ --------------- ----- ------------ --------------- 23473 13 0.811626 1 Ne dyy 10 -0.727665 1 Ne dxx 23474 11 -0.591441 1 Ne dxy 14 0.379520 1 Ne dyz 23475 12 0.339999 1 Ne dxz 23476 23477 Vector 12 Occ=0.000000D+00 E= 2.716342D+00 23478 MO Center= 9.9D-17, 2.9D-17, 1.7D-16, r^2= 4.1D-01 23479 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23480 ----- ------------ --------------- ----- ------------ --------------- 23481 14 1.339907 1 Ne dyz 11 0.814174 1 Ne dxy 23482 12 -0.682868 1 Ne dxz 23483 23484 Vector 13 Occ=0.000000D+00 E= 2.716342D+00 23485 MO Center= 5.0D-17, -3.6D-17, 1.1D-17, r^2= 4.1D-01 23486 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23487 ----- ------------ --------------- ----- ------------ --------------- 23488 15 0.961635 1 Ne dzz 10 -0.521801 1 Ne dxx 23489 12 0.462038 1 Ne dxz 13 -0.439833 1 Ne dyy 23490 23491 Vector 14 Occ=0.000000D+00 E= 2.716342D+00 23492 MO Center= -8.6D-17, -4.6D-17, -1.7D-17, r^2= 4.1D-01 23493 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23494 ----- ------------ --------------- ----- ------------ --------------- 23495 12 1.222336 1 Ne dxz 11 1.161223 1 Ne dxy 23496 15 -0.210666 1 Ne dzz 13 0.180912 1 Ne dyy 23497 23498 Vector 15 Occ=0.000000D+00 E= 4.908381D+00 23499 MO Center= 5.3D-18, -2.0D-18, -3.0D-17, r^2= 5.6D-01 23500 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23501 ----- ------------ --------------- ----- ------------ --------------- 23502 3 2.640995 1 Ne s 10 -1.414206 1 Ne dxx 23503 13 -1.414206 1 Ne dyy 15 -1.414206 1 Ne dzz 23504 1 -0.439172 1 Ne s 2 0.398966 1 Ne s 23505 23506 23507 Task times cpu: 0.2s wall: 0.2s 23508 23509 23510 NWChem Input Module 23511 ------------------- 23512 23513 23514 23515 NWChem DFT Module 23516 ----------------- 23517 23518 23519 23520 23521 Summary of "ao basis" -> "ao basis" (cartesian) 23522 ------------------------------------------------------------------------------ 23523 Tag Description Shells Functions and Types 23524 ---------------- ------------------------------ ------ --------------------- 23525 Ne user specified 6 15 3s2p1d 23526 23527 23528 Caching 1-el integrals 23529 23530 General Information 23531 ------------------- 23532 SCF calculation type: DFT 23533 Wavefunction type: closed shell. 23534 No. of atoms : 1 23535 No. of electrons : 10 23536 Alpha electrons : 5 23537 Beta electrons : 5 23538 Charge : 0 23539 Spin multiplicity: 1 23540 Use of symmetry is: off; symmetry adaption is: off 23541 Maximum number of iterations: 30 23542 AO basis - number of functions: 15 23543 number of shells: 6 23544 Convergence on energy requested: 1.00D-06 23545 Convergence on density requested: 1.00D-05 23546 Convergence on gradient requested: 5.00D-04 23547 23548 XC Information 23549 -------------- 23550 Slater Exchange Functional 1.000 local 23551 VWN V Correlation Functional 1.000 local 23552 23553 Grid Information 23554 ---------------- 23555 Grid used for XC integration: medium 23556 Radial quadrature: Mura-Knowles 23557 Angular quadrature: Lebedev. 23558 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 23559 --- ---------- --------- --------- --------- 23560 Ne 0.50 49 3.0 434 23561 Grid pruning is: on 23562 Number of quadrature shells: 49 23563 Spatial weights used: Erf1 23564 23565 Convergence Information 23566 ----------------------- 23567 Convergence aids based upon iterative change in 23568 total energy or number of iterations. 23569 Levelshifting, if invoked, occurs when the 23570 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 23571 DIIS, if invoked, will attempt to extrapolate 23572 using up to (NFOCK): 10 stored Fock matrices. 23573 23574 Damping( 0%) Levelshifting(0.5) DIIS 23575 --------------- ------------------- --------------- 23576 dE on: start ASAP start 23577 dE off: 2 iters 30 iters 30 iters 23578 23579 23580 Screening Tolerance Information 23581 ------------------------------- 23582 Density screening/tol_rho: 1.00D-10 23583 AO Gaussian exp screening on grid/accAOfunc: 14 23584 CD Gaussian exp screening on grid/accCDfunc: 20 23585 XC Gaussian exp screening on grid/accXCfunc: 20 23586 Schwarz screening/accCoul: 1.00D-08 23587 23588 ================================== 23589 === Current Density Functional === 23590 ================================== 23591 23592 0.44000000 Hartree-Fock Exchange 23593 1.00000000 MPWB1K (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) 23594 23595 Superposition of Atomic Density Guess 23596 ------------------------------------- 23597 23598 Sum of atomic energies: -128.50462544 23599 23600 Non-variational initial energy 23601 ------------------------------ 23602 23603 Total energy = -128.504625 23604 1-e energy = -182.542959 23605 2-e energy = 54.038334 23606 HOMO = -0.852610 23607 LUMO = 1.078259 23608 23609 Time after variat. SCF: 11.8 23610 Time prior to 1st pass: 11.8 23611 23612 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 23613 Record size in doubles = 12289 No. of grid_pts per rec = 3070 23614 Max. records in memory = 3 Max. recs in file = 253312716 23615 23616 23617 Memory utilization after 1st SCF pass: 23618 Heap Space remaining (MW): 13.07 13069003 23619 Stack Space remaining (MW): 13.11 13107024 23620 23621 convergence iter energy DeltaE RMS-Dens Diis-err time 23622 ---------------- ----- ----------------- --------- --------- --------- ------ 23623 d= 0,ls=0.0,diis 1 -128.9216812786 -1.29D+02 2.36D-03 1.77D-02 11.8 23624 d= 0,ls=0.0,diis 2 -128.9218884888 -2.07D-04 2.97D-04 3.87D-05 11.8 23625 d= 0,ls=0.0,diis 3 -128.9218896405 -1.15D-06 1.30D-04 2.67D-05 11.8 23626 d= 0,ls=0.0,diis 4 -128.9218915009 -1.86D-06 5.63D-06 1.04D-08 11.9 23627 d= 0,ls=0.0,diis 5 -128.9218915021 -1.19D-09 3.39D-07 2.20D-10 11.9 23628 23629 23630 Total DFT energy = -128.921891502100 23631 One electron energy = -182.536552561544 23632 Coulomb energy = 66.092538561170 23633 Exchange-Corr. energy = -12.477877501727 23634 Nuclear repulsion energy = 0.000000000000 23635 23636 Numeric. integr. density = 9.999999392681 23637 23638 Total iterative time = 0.1s 23639 23640 23641 23642 DFT Final Molecular Orbital Analysis 23643 ------------------------------------ 23644 23645 Vector 1 Occ=2.000000D+00 E=-3.149809D+01 23646 MO Center= -3.1D-18, -6.1D-18, 8.7D-19, r^2= 9.5D-03 23647 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23648 ----- ------------ --------------- ----- ------------ --------------- 23649 1 0.999791 1 Ne s 23650 23651 Vector 2 Occ=2.000000D+00 E=-1.597920D+00 23652 MO Center= 2.5D-17, 4.4D-17, 7.5D-17, r^2= 2.7D-01 23653 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23654 ----- ------------ --------------- ----- ------------ --------------- 23655 2 0.573074 1 Ne s 3 0.509576 1 Ne s 23656 1 -0.258435 1 Ne s 23657 23658 Vector 3 Occ=2.000000D+00 E=-6.566790D-01 23659 MO Center= 5.2D-17, 1.3D-17, -3.8D-17, r^2= 3.5D-01 23660 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23661 ----- ------------ --------------- ----- ------------ --------------- 23662 4 0.675040 1 Ne px 5 -0.399892 1 Ne py 23663 7 0.273668 1 Ne px 6 -0.187830 1 Ne pz 23664 8 -0.162120 1 Ne py 23665 23666 Vector 4 Occ=2.000000D+00 E=-6.566790D-01 23667 MO Center= 3.7D-17, 2.5D-17, -5.4D-17, r^2= 3.5D-01 23668 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23669 ----- ------------ --------------- ----- ------------ --------------- 23670 6 0.719800 1 Ne pz 5 -0.364037 1 Ne py 23671 9 0.291814 1 Ne pz 23672 23673 Vector 5 Occ=2.000000D+00 E=-6.566790D-01 23674 MO Center= -5.6D-17, -9.6D-17, -4.2D-17, r^2= 3.5D-01 23675 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23676 ----- ------------ --------------- ----- ------------ --------------- 23677 5 0.598695 1 Ne py 4 0.441539 1 Ne px 23678 6 0.312217 1 Ne pz 8 0.242717 1 Ne py 23679 7 0.179004 1 Ne px 23680 23681 Vector 6 Occ=0.000000D+00 E= 9.005367D-01 23682 MO Center= -4.1D-17, 1.9D-17, 1.2D-16, r^2= 1.1D+00 23683 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23684 ----- ------------ --------------- ----- ------------ --------------- 23685 9 0.947310 1 Ne pz 6 -0.690308 1 Ne pz 23686 8 0.476087 1 Ne py 5 -0.346926 1 Ne py 23687 7 -0.188839 1 Ne px 23688 23689 Vector 7 Occ=0.000000D+00 E= 9.005367D-01 23690 MO Center= -4.9D-17, 3.3D-16, -1.7D-16, r^2= 1.1D+00 23691 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23692 ----- ------------ --------------- ----- ------------ --------------- 23693 8 0.957073 1 Ne py 5 -0.697422 1 Ne py 23694 9 -0.491085 1 Ne pz 6 0.357855 1 Ne pz 23695 23696 Vector 8 Occ=0.000000D+00 E= 9.005367D-01 23697 MO Center= -6.6D-16, -7.9D-17, -1.2D-16, r^2= 1.1D+00 23698 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23699 ----- ------------ --------------- ----- ------------ --------------- 23700 7 1.059005 1 Ne px 4 -0.771701 1 Ne px 23701 23702 Vector 9 Occ=0.000000D+00 E= 1.163432D+00 23703 MO Center= 6.6D-16, -2.8D-16, 1.4D-16, r^2= 9.3D-01 23704 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23705 ----- ------------ --------------- ----- ------------ --------------- 23706 3 2.642615 1 Ne s 2 -1.473507 1 Ne s 23707 10 -0.556339 1 Ne dxx 13 -0.556339 1 Ne dyy 23708 15 -0.556339 1 Ne dzz 23709 23710 Vector 10 Occ=0.000000D+00 E= 2.766498D+00 23711 MO Center= 7.4D-17, 1.1D-16, 1.0D-17, r^2= 4.1D-01 23712 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23713 ----- ------------ --------------- ----- ------------ --------------- 23714 14 1.230266 1 Ne dyz 12 1.120597 1 Ne dxz 23715 11 -0.475214 1 Ne dxy 23716 23717 Vector 11 Occ=0.000000D+00 E= 2.766498D+00 23718 MO Center= 9.7D-17, -6.5D-17, 7.4D-17, r^2= 4.1D-01 23719 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23720 ----- ------------ --------------- ----- ------------ --------------- 23721 11 1.332753 1 Ne dxy 14 0.963472 1 Ne dyz 23722 12 -0.501992 1 Ne dxz 23723 23724 Vector 12 Occ=0.000000D+00 E= 2.766498D+00 23725 MO Center= 1.8D-17, 7.2D-17, -1.4D-16, r^2= 4.1D-01 23726 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23727 ----- ------------ --------------- ----- ------------ --------------- 23728 12 -0.793056 1 Ne dxz 10 0.756489 1 Ne dxx 23729 11 -0.655341 1 Ne dxy 15 -0.503606 1 Ne dzz 23730 14 0.402370 1 Ne dyz 13 -0.252883 1 Ne dyy 23731 23732 Vector 13 Occ=0.000000D+00 E= 2.766498D+00 23733 MO Center= 3.7D-17, 1.1D-17, -3.2D-17, r^2= 4.1D-01 23734 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23735 ----- ------------ --------------- ----- ------------ --------------- 23736 13 0.954166 1 Ne dyy 15 -0.582636 1 Ne dzz 23737 10 -0.371530 1 Ne dxx 12 -0.330888 1 Ne dxz 23738 14 0.323636 1 Ne dyz 23739 23740 Vector 14 Occ=0.000000D+00 E= 2.766498D+00 23741 MO Center= 7.6D-17, 2.9D-17, -1.5D-17, r^2= 4.1D-01 23742 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23743 ----- ------------ --------------- ----- ------------ --------------- 23744 12 0.868240 1 Ne dxz 11 0.747371 1 Ne dxy 23745 15 -0.634849 1 Ne dzz 14 -0.539930 1 Ne dyz 23746 10 0.533626 1 Ne dxx 23747 23748 Vector 15 Occ=0.000000D+00 E= 4.982384D+00 23749 MO Center= 1.8D-17, -4.4D-18, 2.5D-17, r^2= 5.5D-01 23750 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23751 ----- ------------ --------------- ----- ------------ --------------- 23752 3 2.632974 1 Ne s 10 -1.412456 1 Ne dxx 23753 13 -1.412456 1 Ne dyy 15 -1.412456 1 Ne dzz 23754 1 -0.439019 1 Ne s 2 0.403939 1 Ne s 23755 23756 23757 Task times cpu: 0.2s wall: 0.2s 23758 23759 23760 NWChem Input Module 23761 ------------------- 23762 23763 23764 23765 NWChem DFT Module 23766 ----------------- 23767 23768 23769 23770 23771 Summary of "ao basis" -> "ao basis" (cartesian) 23772 ------------------------------------------------------------------------------ 23773 Tag Description Shells Functions and Types 23774 ---------------- ------------------------------ ------ --------------------- 23775 Ne user specified 6 15 3s2p1d 23776 23777 23778 Caching 1-el integrals 23779 23780 General Information 23781 ------------------- 23782 SCF calculation type: DFT 23783 Wavefunction type: closed shell. 23784 No. of atoms : 1 23785 No. of electrons : 10 23786 Alpha electrons : 5 23787 Beta electrons : 5 23788 Charge : 0 23789 Spin multiplicity: 1 23790 Use of symmetry is: off; symmetry adaption is: off 23791 Maximum number of iterations: 30 23792 AO basis - number of functions: 15 23793 number of shells: 6 23794 Convergence on energy requested: 1.00D-06 23795 Convergence on density requested: 1.00D-05 23796 Convergence on gradient requested: 5.00D-04 23797 23798 XC Information 23799 -------------- 23800 Slater Exchange Functional 1.000 local 23801 VWN V Correlation Functional 1.000 local 23802 23803 Grid Information 23804 ---------------- 23805 Grid used for XC integration: medium 23806 Radial quadrature: Mura-Knowles 23807 Angular quadrature: Lebedev. 23808 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 23809 --- ---------- --------- --------- --------- 23810 Ne 0.50 49 3.0 434 23811 Grid pruning is: on 23812 Number of quadrature shells: 49 23813 Spatial weights used: Erf1 23814 23815 Convergence Information 23816 ----------------------- 23817 Convergence aids based upon iterative change in 23818 total energy or number of iterations. 23819 Levelshifting, if invoked, occurs when the 23820 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 23821 DIIS, if invoked, will attempt to extrapolate 23822 using up to (NFOCK): 10 stored Fock matrices. 23823 23824 Damping( 0%) Levelshifting(0.5) DIIS 23825 --------------- ------------------- --------------- 23826 dE on: start ASAP start 23827 dE off: 2 iters 30 iters 30 iters 23828 23829 23830 Screening Tolerance Information 23831 ------------------------------- 23832 Density screening/tol_rho: 1.00D-10 23833 AO Gaussian exp screening on grid/accAOfunc: 14 23834 CD Gaussian exp screening on grid/accCDfunc: 20 23835 XC Gaussian exp screening on grid/accXCfunc: 20 23836 Schwarz screening/accCoul: 1.00D-08 23837 23838 ================================== 23839 === Current Density Functional === 23840 ================================== 23841 23842 1.00000000 OPT Exchange (NC Handy, AJ Cohen, Mol.Phys. 99, 403 (2001) doi:10.1080/00268970010018431) 23843 1.00000000 OPT Correlation (NC Handy, AJ Cohen, Mol.Phys. 99, 607 (2001) doi:10.1080/00268970010023435) 23844 23845 Superposition of Atomic Density Guess 23846 ------------------------------------- 23847 23848 Sum of atomic energies: -128.50462544 23849 23850 Non-variational initial energy 23851 ------------------------------ 23852 23853 Total energy = -128.504625 23854 1-e energy = -182.542959 23855 2-e energy = 54.038334 23856 HOMO = -0.852610 23857 LUMO = 1.078259 23858 23859 Time after variat. SCF: 11.9 23860 Time prior to 1st pass: 11.9 23861 23862 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 23863 Record size in doubles = 12289 No. of grid_pts per rec = 3070 23864 Max. records in memory = 3 Max. recs in file = 253312716 23865 23866 23867 Memory utilization after 1st SCF pass: 23868 Heap Space remaining (MW): 13.07 13069003 23869 Stack Space remaining (MW): 13.11 13107024 23870 23871 convergence iter energy DeltaE RMS-Dens Diis-err time 23872 ---------------- ----- ----------------- --------- --------- --------- ------ 23873 d= 0,ls=0.0,diis 1 -128.7896571442 -1.29D+02 3.27D-03 5.54D-02 12.0 23874 d= 0,ls=0.0,diis 2 -128.7900365218 -3.79D-04 2.41D-03 2.26D-03 12.0 23875 d= 0,ls=0.0,diis 3 -128.7900234364 1.31D-05 1.24D-03 2.38D-03 12.0 23876 d= 0,ls=0.0,diis 4 -128.7901964268 -1.73D-04 4.40D-06 2.87D-08 12.1 23877 d= 0,ls=0.0,diis 5 -128.7901964289 -2.15D-09 1.79D-08 5.57D-13 12.1 23878 23879 23880 Total DFT energy = -128.790196428907 23881 One electron energy = -182.463412484424 23882 Coulomb energy = 66.006500431609 23883 Exchange-Corr. energy = -12.333284376092 23884 Nuclear repulsion energy = 0.000000000000 23885 23886 Numeric. integr. density = 9.999999385018 23887 23888 Total iterative time = 0.2s 23889 23890 23891 23892 DFT Final Molecular Orbital Analysis 23893 ------------------------------------ 23894 23895 Vector 1 Occ=2.000000D+00 E=-3.046243D+01 23896 MO Center= 7.1D-19, -3.3D-18, -4.6D-19, r^2= 9.5D-03 23897 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23898 ----- ------------ --------------- ----- ------------ --------------- 23899 1 0.999315 1 Ne s 23900 23901 Vector 2 Occ=2.000000D+00 E=-1.322173D+00 23902 MO Center= -2.1D-17, 1.9D-17, -2.0D-17, r^2= 2.7D-01 23903 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23904 ----- ------------ --------------- ----- ------------ --------------- 23905 2 0.572713 1 Ne s 3 0.508943 1 Ne s 23906 1 -0.258623 1 Ne s 23907 23908 Vector 3 Occ=2.000000D+00 E=-4.693141D-01 23909 MO Center= 3.4D-17, 1.1D-17, 8.5D-17, r^2= 3.5D-01 23910 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23911 ----- ------------ --------------- ----- ------------ --------------- 23912 6 0.772170 1 Ne pz 9 0.315608 1 Ne pz 23913 5 0.187803 1 Ne py 23914 23915 Vector 4 Occ=2.000000D+00 E=-4.693141D-01 23916 MO Center= 2.3D-17, 2.6D-17, -4.8D-18, r^2= 3.5D-01 23917 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23918 ----- ------------ --------------- ----- ------------ --------------- 23919 4 0.775480 1 Ne px 7 0.316960 1 Ne px 23920 6 -0.164956 1 Ne pz 23921 23922 Vector 5 Occ=2.000000D+00 E=-4.693141D-01 23923 MO Center= 2.7D-18, -5.7D-17, 1.0D-17, r^2= 3.5D-01 23924 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23925 ----- ------------ --------------- ----- ------------ --------------- 23926 5 0.770266 1 Ne py 8 0.314829 1 Ne py 23927 4 -0.173630 1 Ne px 6 -0.158082 1 Ne pz 23928 23929 Vector 6 Occ=0.000000D+00 E= 8.126215D-01 23930 MO Center= -1.3D-16, -3.2D-16, -1.2D-16, r^2= 1.1D+00 23931 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23932 ----- ------------ --------------- ----- ------------ --------------- 23933 8 0.895752 1 Ne py 5 -0.654404 1 Ne py 23934 7 0.538067 1 Ne px 4 -0.393092 1 Ne px 23935 9 0.257826 1 Ne pz 6 -0.188358 1 Ne pz 23936 23937 Vector 7 Occ=0.000000D+00 E= 8.126215D-01 23938 MO Center= 3.9D-16, 5.1D-16, -2.5D-15, r^2= 1.1D+00 23939 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23940 ----- ------------ --------------- ----- ------------ --------------- 23941 9 1.044143 1 Ne pz 6 -0.762813 1 Ne pz 23942 8 -0.199288 1 Ne py 7 -0.168556 1 Ne px 23943 23944 Vector 8 Occ=0.000000D+00 E= 8.126215D-01 23945 MO Center= -4.3D-16, 1.9D-16, 1.7D-17, r^2= 1.1D+00 23946 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23947 ----- ------------ --------------- ----- ------------ --------------- 23948 7 0.916752 1 Ne px 4 -0.669746 1 Ne px 23949 8 -0.562383 1 Ne py 5 0.410856 1 Ne py 23950 23951 Vector 9 Occ=0.000000D+00 E= 1.081346D+00 23952 MO Center= 1.8D-16, -3.4D-16, 2.5D-15, r^2= 9.2D-01 23953 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23954 ----- ------------ --------------- ----- ------------ --------------- 23955 3 2.608401 1 Ne s 2 -1.478667 1 Ne s 23956 10 -0.538097 1 Ne dxx 13 -0.538097 1 Ne dyy 23957 15 -0.538097 1 Ne dzz 23958 23959 Vector 10 Occ=0.000000D+00 E= 2.598432D+00 23960 MO Center= 6.7D-17, 2.6D-17, 1.3D-16, r^2= 4.1D-01 23961 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23962 ----- ------------ --------------- ----- ------------ --------------- 23963 12 1.461319 1 Ne dxz 14 0.868045 1 Ne dyz 23964 11 0.312882 1 Ne dxy 23965 23966 Vector 11 Occ=0.000000D+00 E= 2.598432D+00 23967 MO Center= 1.0D-16, 2.6D-16, -1.8D-16, r^2= 4.1D-01 23968 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23969 ----- ------------ --------------- ----- ------------ --------------- 23970 14 0.851359 1 Ne dyz 13 -0.746600 1 Ne dyy 23971 10 0.646726 1 Ne dxx 12 -0.462943 1 Ne dxz 23972 11 0.299312 1 Ne dxy 23973 23974 Vector 12 Occ=0.000000D+00 E= 2.598432D+00 23975 MO Center= -2.9D-16, 1.3D-16, 1.8D-16, r^2= 4.1D-01 23976 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23977 ----- ------------ --------------- ----- ------------ --------------- 23978 11 1.445597 1 Ne dxy 14 -0.873218 1 Ne dyz 23979 12 0.230290 1 Ne dxz 10 0.164650 1 Ne dxx 23980 23981 Vector 13 Occ=0.000000D+00 E= 2.598432D+00 23982 MO Center= -4.4D-17, -2.2D-16, -1.3D-16, r^2= 4.1D-01 23983 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23984 ----- ------------ --------------- ----- ------------ --------------- 23985 14 0.860246 1 Ne dyz 11 0.849292 1 Ne dxy 23986 12 -0.761157 1 Ne dxz 10 -0.517001 1 Ne dxx 23987 13 0.456899 1 Ne dyy 23988 23989 Vector 14 Occ=0.000000D+00 E= 2.598432D+00 23990 MO Center= 6.1D-17, 5.9D-17, 8.8D-17, r^2= 4.1D-01 23991 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23992 ----- ------------ --------------- ----- ------------ --------------- 23993 15 0.992593 1 Ne dzz 10 -0.534436 1 Ne dxx 23994 13 -0.458157 1 Ne dyy 23995 23996 Vector 15 Occ=0.000000D+00 E= 4.759647D+00 23997 MO Center= 1.6D-17, -5.2D-19, 5.6D-17, r^2= 5.6D-01 23998 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23999 ----- ------------ --------------- ----- ------------ --------------- 24000 3 2.666997 1 Ne s 10 -1.419506 1 Ne dxx 24001 13 -1.419506 1 Ne dyy 15 -1.419506 1 Ne dzz 24002 1 -0.439925 1 Ne s 2 0.385137 1 Ne s 24003 24004 24005 Task times cpu: 0.2s wall: 0.2s 24006 24007 24008 NWChem Input Module 24009 ------------------- 24010 24011 24012 24013 NWChem DFT Module 24014 ----------------- 24015 24016 24017 24018 24019 Summary of "ao basis" -> "ao basis" (cartesian) 24020 ------------------------------------------------------------------------------ 24021 Tag Description Shells Functions and Types 24022 ---------------- ------------------------------ ------ --------------------- 24023 Ne user specified 6 15 3s2p1d 24024 24025 24026 Caching 1-el integrals 24027 24028 General Information 24029 ------------------- 24030 SCF calculation type: DFT 24031 Wavefunction type: closed shell. 24032 No. of atoms : 1 24033 No. of electrons : 10 24034 Alpha electrons : 5 24035 Beta electrons : 5 24036 Charge : 0 24037 Spin multiplicity: 1 24038 Use of symmetry is: off; symmetry adaption is: off 24039 Maximum number of iterations: 30 24040 AO basis - number of functions: 15 24041 number of shells: 6 24042 Convergence on energy requested: 1.00D-06 24043 Convergence on density requested: 1.00D-05 24044 Convergence on gradient requested: 5.00D-04 24045 24046 XC Information 24047 -------------- 24048 Slater Exchange Functional 1.000 local 24049 VWN V Correlation Functional 1.000 local 24050 24051 Grid Information 24052 ---------------- 24053 Grid used for XC integration: medium 24054 Radial quadrature: Mura-Knowles 24055 Angular quadrature: Lebedev. 24056 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 24057 --- ---------- --------- --------- --------- 24058 Ne 0.50 49 3.0 434 24059 Grid pruning is: on 24060 Number of quadrature shells: 49 24061 Spatial weights used: Erf1 24062 24063 Convergence Information 24064 ----------------------- 24065 Convergence aids based upon iterative change in 24066 total energy or number of iterations. 24067 Levelshifting, if invoked, occurs when the 24068 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 24069 DIIS, if invoked, will attempt to extrapolate 24070 using up to (NFOCK): 10 stored Fock matrices. 24071 24072 Damping( 0%) Levelshifting(0.5) DIIS 24073 --------------- ------------------- --------------- 24074 dE on: start ASAP start 24075 dE off: 2 iters 30 iters 30 iters 24076 24077 24078 Screening Tolerance Information 24079 ------------------------------- 24080 Density screening/tol_rho: 1.00D-10 24081 AO Gaussian exp screening on grid/accAOfunc: 14 24082 CD Gaussian exp screening on grid/accCDfunc: 20 24083 XC Gaussian exp screening on grid/accXCfunc: 20 24084 Schwarz screening/accCoul: 1.00D-08 24085 24086 ================================== 24087 === Current Density Functional === 24088 ================================== 24089 24090 1.00000000 PBE (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) 24091 24092 Superposition of Atomic Density Guess 24093 ------------------------------------- 24094 24095 Sum of atomic energies: -128.50462544 24096 24097 Non-variational initial energy 24098 ------------------------------ 24099 24100 Total energy = -128.504625 24101 1-e energy = -182.542959 24102 2-e energy = 54.038334 24103 HOMO = -0.852610 24104 LUMO = 1.078259 24105 24106 Time after variat. SCF: 12.1 24107 Time prior to 1st pass: 12.1 24108 24109 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 24110 Record size in doubles = 12289 No. of grid_pts per rec = 3070 24111 Max. records in memory = 3 Max. recs in file = 253312716 24112 24113 24114 Memory utilization after 1st SCF pass: 24115 Heap Space remaining (MW): 13.07 13069003 24116 Stack Space remaining (MW): 13.11 13107024 24117 24118 convergence iter energy DeltaE RMS-Dens Diis-err time 24119 ---------------- ----- ----------------- --------- --------- --------- ------ 24120 d= 0,ls=0.0,diis 1 -128.8319546665 -1.29D+02 7.43D-03 8.30D-02 12.2 24121 d= 0,ls=0.0,diis 2 -128.8323449169 -3.90D-04 5.19D-03 1.34D-02 12.2 24122 d= 0,ls=0.0,diis 3 -128.8326854555 -3.41D-04 2.33D-03 8.51D-03 12.2 24123 d= 0,ls=0.0,diis 4 -128.8332999815 -6.15D-04 7.01D-06 8.09D-08 12.2 24124 d= 0,ls=0.0,diis 5 -128.8332999872 -5.77D-09 7.80D-09 7.04D-14 12.2 24125 24126 24127 Total DFT energy = -128.833299987230 24128 One electron energy = -182.346310534367 24129 Coulomb energy = 65.871622905902 24130 Exchange-Corr. energy = -12.358612358765 24131 Nuclear repulsion energy = 0.000000000000 24132 24133 Numeric. integr. density = 9.999999374080 24134 24135 Total iterative time = 0.1s 24136 24137 24138 24139 DFT Final Molecular Orbital Analysis 24140 ------------------------------------ 24141 24142 Vector 1 Occ=2.000000D+00 E=-3.049115D+01 24143 MO Center= 1.5D-19, -2.9D-19, -7.4D-19, r^2= 9.5D-03 24144 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24145 ----- ------------ --------------- ----- ------------ --------------- 24146 1 0.999104 1 Ne s 24147 24148 Vector 2 Occ=2.000000D+00 E=-1.324549D+00 24149 MO Center= 3.2D-17, -4.2D-18, -1.2D-17, r^2= 2.7D-01 24150 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24151 ----- ------------ --------------- ----- ------------ --------------- 24152 2 0.567112 1 Ne s 3 0.523867 1 Ne s 24153 1 -0.259489 1 Ne s 24154 24155 Vector 3 Occ=2.000000D+00 E=-4.819745D-01 24156 MO Center= -4.3D-18, -1.0D-17, 3.7D-17, r^2= 3.5D-01 24157 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24158 ----- ------------ --------------- ----- ------------ --------------- 24159 4 0.618859 1 Ne px 5 0.474409 1 Ne py 24160 7 0.255850 1 Ne px 8 0.196131 1 Ne py 24161 6 0.192304 1 Ne pz 24162 24163 Vector 4 Occ=2.000000D+00 E=-4.819745D-01 24164 MO Center= 2.9D-17, -4.2D-18, 2.9D-17, r^2= 3.5D-01 24165 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24166 ----- ------------ --------------- ----- ------------ --------------- 24167 5 0.579091 1 Ne py 6 -0.470072 1 Ne pz 24168 4 -0.297854 1 Ne px 8 0.239409 1 Ne py 24169 9 -0.194338 1 Ne pz 24170 24171 Vector 5 Occ=2.000000D+00 E=-4.819745D-01 24172 MO Center= -1.4D-17, 2.4D-17, 1.1D-18, r^2= 3.5D-01 24173 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24174 ----- ------------ --------------- ----- ------------ --------------- 24175 6 0.622159 1 Ne pz 4 -0.416327 1 Ne px 24176 5 0.290896 1 Ne py 9 0.257214 1 Ne pz 24177 7 -0.172119 1 Ne px 24178 24179 Vector 6 Occ=0.000000D+00 E= 7.820056D-01 24180 MO Center= 1.3D-16, -9.7D-16, 2.3D-16, r^2= 1.1D+00 24181 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24182 ----- ------------ --------------- ----- ------------ --------------- 24183 8 1.041700 1 Ne py 5 -0.763760 1 Ne py 24184 9 -0.212381 1 Ne pz 7 -0.161863 1 Ne px 24185 6 0.155715 1 Ne pz 24186 24187 Vector 7 Occ=0.000000D+00 E= 7.820056D-01 24188 MO Center= -1.3D-17, -4.6D-17, -1.8D-17, r^2= 1.1D+00 24189 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24190 ----- ------------ --------------- ----- ------------ --------------- 24191 9 1.053662 1 Ne pz 6 -0.772530 1 Ne pz 24192 8 0.204479 1 Ne py 24193 24194 Vector 8 Occ=0.000000D+00 E= 7.820056D-01 24195 MO Center= 1.4D-16, 4.6D-17, -5.6D-17, r^2= 1.1D+00 24196 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24197 ----- ------------ --------------- ----- ------------ --------------- 24198 7 1.061045 1 Ne px 4 -0.777943 1 Ne px 24199 8 0.171737 1 Ne py 24200 24201 Vector 9 Occ=0.000000D+00 E= 1.050252D+00 24202 MO Center= -2.7D-16, 9.3D-16, -1.2D-16, r^2= 9.2D-01 24203 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24204 ----- ------------ --------------- ----- ------------ --------------- 24205 3 2.614092 1 Ne s 2 -1.479907 1 Ne s 24206 10 -0.542298 1 Ne dxx 13 -0.542298 1 Ne dyy 24207 15 -0.542298 1 Ne dzz 24208 24209 Vector 10 Occ=0.000000D+00 E= 2.596809D+00 24210 MO Center= 6.7D-17, -1.1D-16, -1.7D-17, r^2= 4.1D-01 24211 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24212 ----- ------------ --------------- ----- ------------ --------------- 24213 11 1.235193 1 Ne dxy 14 0.805784 1 Ne dyz 24214 12 -0.717269 1 Ne dxz 10 -0.285174 1 Ne dxx 24215 13 0.271586 1 Ne dyy 24216 24217 Vector 11 Occ=0.000000D+00 E= 2.596809D+00 24218 MO Center= -2.1D-17, 1.1D-16, 3.9D-18, r^2= 4.1D-01 24219 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24220 ----- ------------ --------------- ----- ------------ --------------- 24221 14 -1.118187 1 Ne dyz 11 1.055260 1 Ne dxy 24222 12 0.616763 1 Ne dxz 15 0.290481 1 Ne dzz 24223 10 -0.170486 1 Ne dxx 24224 24225 Vector 12 Occ=0.000000D+00 E= 2.596809D+00 24226 MO Center= 1.6D-17, -3.2D-17, 4.0D-17, r^2= 4.1D-01 24227 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24228 ----- ------------ --------------- ----- ------------ --------------- 24229 10 0.747255 1 Ne dxx 12 0.714404 1 Ne dxz 24230 14 0.666770 1 Ne dyz 11 0.551149 1 Ne dxy 24231 13 -0.502186 1 Ne dyy 15 -0.245069 1 Ne dzz 24232 24233 Vector 13 Occ=0.000000D+00 E= 2.596809D+00 24234 MO Center= 1.3D-17, 1.9D-16, 1.1D-16, r^2= 4.1D-01 24235 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24236 ----- ------------ --------------- ----- ------------ --------------- 24237 12 1.225662 1 Ne dxz 13 0.637048 1 Ne dyy 24238 14 0.484587 1 Ne dyz 10 -0.418654 1 Ne dxx 24239 15 -0.218394 1 Ne dzz 24240 24241 Vector 14 Occ=0.000000D+00 E= 2.596809D+00 24242 MO Center= 6.1D-17, 5.3D-17, -3.3D-17, r^2= 4.1D-01 24243 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24244 ----- ------------ --------------- ----- ------------ --------------- 24245 15 0.898711 1 Ne dzz 14 0.648816 1 Ne dyz 24246 13 -0.503807 1 Ne dyy 10 -0.394904 1 Ne dxx 24247 12 0.304151 1 Ne dxz 11 -0.227211 1 Ne dxy 24248 24249 Vector 15 Occ=0.000000D+00 E= 4.745134D+00 24250 MO Center= 4.2D-18, 1.5D-17, 1.4D-18, r^2= 5.6D-01 24251 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24252 ----- ------------ --------------- ----- ------------ --------------- 24253 3 2.658522 1 Ne s 10 -1.417921 1 Ne dxx 24254 13 -1.417921 1 Ne dyy 15 -1.417921 1 Ne dzz 24255 1 -0.439896 1 Ne s 2 0.388638 1 Ne s 24256 24257 24258 Task times cpu: 0.1s wall: 0.1s 24259 24260 24261 NWChem Input Module 24262 ------------------- 24263 24264 24265 24266 NWChem DFT Module 24267 ----------------- 24268 24269 24270 24271 24272 Summary of "ao basis" -> "ao basis" (cartesian) 24273 ------------------------------------------------------------------------------ 24274 Tag Description Shells Functions and Types 24275 ---------------- ------------------------------ ------ --------------------- 24276 Ne user specified 6 15 3s2p1d 24277 24278 24279 Caching 1-el integrals 24280 24281 General Information 24282 ------------------- 24283 SCF calculation type: DFT 24284 Wavefunction type: closed shell. 24285 No. of atoms : 1 24286 No. of electrons : 10 24287 Alpha electrons : 5 24288 Beta electrons : 5 24289 Charge : 0 24290 Spin multiplicity: 1 24291 Use of symmetry is: off; symmetry adaption is: off 24292 Maximum number of iterations: 30 24293 AO basis - number of functions: 15 24294 number of shells: 6 24295 Convergence on energy requested: 1.00D-06 24296 Convergence on density requested: 1.00D-05 24297 Convergence on gradient requested: 5.00D-04 24298 24299 XC Information 24300 -------------- 24301 Slater Exchange Functional 1.000 local 24302 VWN V Correlation Functional 1.000 local 24303 24304 Grid Information 24305 ---------------- 24306 Grid used for XC integration: medium 24307 Radial quadrature: Mura-Knowles 24308 Angular quadrature: Lebedev. 24309 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 24310 --- ---------- --------- --------- --------- 24311 Ne 0.50 49 3.0 434 24312 Grid pruning is: on 24313 Number of quadrature shells: 49 24314 Spatial weights used: Erf1 24315 24316 Convergence Information 24317 ----------------------- 24318 Convergence aids based upon iterative change in 24319 total energy or number of iterations. 24320 Levelshifting, if invoked, occurs when the 24321 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 24322 DIIS, if invoked, will attempt to extrapolate 24323 using up to (NFOCK): 10 stored Fock matrices. 24324 24325 Damping( 0%) Levelshifting(0.5) DIIS 24326 --------------- ------------------- --------------- 24327 dE on: start ASAP start 24328 dE off: 2 iters 30 iters 30 iters 24329 24330 24331 Screening Tolerance Information 24332 ------------------------------- 24333 Density screening/tol_rho: 1.00D-10 24334 AO Gaussian exp screening on grid/accAOfunc: 14 24335 CD Gaussian exp screening on grid/accCDfunc: 20 24336 XC Gaussian exp screening on grid/accXCfunc: 20 24337 Schwarz screening/accCoul: 1.00D-08 24338 24339 ================================== 24340 === Current Density Functional === 24341 ================================== 24342 24343 1.00000000 revPBE (Y Zhang, W Yang, Phys.Rev.Lett. 80, 890 (1998) doi:10.1103/PhysRevLett.80.890) 24344 24345 Superposition of Atomic Density Guess 24346 ------------------------------------- 24347 24348 Sum of atomic energies: -128.50462544 24349 24350 Non-variational initial energy 24351 ------------------------------ 24352 24353 Total energy = -128.504625 24354 1-e energy = -182.542959 24355 2-e energy = 54.038334 24356 HOMO = -0.852610 24357 LUMO = 1.078259 24358 24359 Time after variat. SCF: 12.3 24360 Time prior to 1st pass: 12.3 24361 24362 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 24363 Record size in doubles = 12289 No. of grid_pts per rec = 3070 24364 Max. records in memory = 3 Max. recs in file = 253312716 24365 24366 24367 Memory utilization after 1st SCF pass: 24368 Heap Space remaining (MW): 13.07 13069003 24369 Stack Space remaining (MW): 13.11 13107024 24370 24371 convergence iter energy DeltaE RMS-Dens Diis-err time 24372 ---------------- ----- ----------------- --------- --------- --------- ------ 24373 d= 0,ls=0.0,diis 1 -128.9004771170 -1.29D+02 6.66D-03 6.72D-02 12.3 24374 d= 0,ls=0.0,diis 2 -128.9007813683 -3.04D-04 4.68D-03 1.12D-02 12.3 24375 d= 0,ls=0.0,diis 3 -128.9010907803 -3.09D-04 2.07D-03 6.70D-03 12.3 24376 d= 0,ls=0.0,diis 4 -128.9015753828 -4.85D-04 6.51D-06 6.71D-08 12.3 24377 d= 0,ls=0.0,diis 5 -128.9015753876 -4.87D-09 2.62D-08 1.10D-12 12.4 24378 24379 24380 Total DFT energy = -128.901575387646 24381 One electron energy = -182.362144749109 24382 Coulomb energy = 65.890313509688 24383 Exchange-Corr. energy = -12.429744148225 24384 Nuclear repulsion energy = 0.000000000000 24385 24386 Numeric. integr. density = 9.999999375031 24387 24388 Total iterative time = 0.1s 24389 24390 24391 24392 DFT Final Molecular Orbital Analysis 24393 ------------------------------------ 24394 24395 Vector 1 Occ=2.000000D+00 E=-3.050005D+01 24396 MO Center= 1.6D-18, 3.3D-18, -3.5D-19, r^2= 9.5D-03 24397 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24398 ----- ------------ --------------- ----- ------------ --------------- 24399 1 0.999276 1 Ne s 24400 24401 Vector 2 Occ=2.000000D+00 E=-1.325589D+00 24402 MO Center= 3.1D-17, 1.7D-17, -9.0D-17, r^2= 2.7D-01 24403 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24404 ----- ------------ --------------- ----- ------------ --------------- 24405 2 0.568552 1 Ne s 3 0.520424 1 Ne s 24406 1 -0.259171 1 Ne s 24407 24408 Vector 3 Occ=2.000000D+00 E=-4.791106D-01 24409 MO Center= -2.0D-17, 6.9D-17, 9.8D-17, r^2= 3.5D-01 24410 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24411 ----- ------------ --------------- ----- ------------ --------------- 24412 6 0.716400 1 Ne pz 5 0.352389 1 Ne py 24413 9 0.295887 1 Ne pz 24414 24415 Vector 4 Occ=2.000000D+00 E=-4.791106D-01 24416 MO Center= -1.9D-17, -6.2D-17, 8.9D-17, r^2= 3.5D-01 24417 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24418 ----- ------------ --------------- ----- ------------ --------------- 24419 5 0.637392 1 Ne py 4 0.412634 1 Ne px 24420 6 -0.262276 1 Ne pz 8 0.263255 1 Ne py 24421 7 0.170426 1 Ne px 24422 24423 Vector 5 Occ=2.000000D+00 E=-4.791106D-01 24424 MO Center= 9.0D-18, 4.5D-17, -1.7D-17, r^2= 3.5D-01 24425 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24426 ----- ------------ --------------- ----- ------------ --------------- 24427 4 0.683476 1 Ne px 5 -0.338936 1 Ne py 24428 7 0.282288 1 Ne px 6 0.251608 1 Ne pz 24429 24430 Vector 6 Occ=0.000000D+00 E= 7.898500D-01 24431 MO Center= 9.8D-18, 2.7D-17, -6.4D-18, r^2= 1.1D+00 24432 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24433 ----- ------------ --------------- ----- ------------ --------------- 24434 7 1.043234 1 Ne px 4 -0.764650 1 Ne px 24435 8 0.252771 1 Ne py 5 -0.185271 1 Ne py 24436 24437 Vector 7 Occ=0.000000D+00 E= 7.898500D-01 24438 MO Center= 5.6D-17, -3.3D-16, 2.9D-17, r^2= 1.1D+00 24439 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24440 ----- ------------ --------------- ----- ------------ --------------- 24441 8 1.038137 1 Ne py 5 -0.760914 1 Ne py 24442 7 -0.258500 1 Ne px 4 0.189470 1 Ne px 24443 24444 Vector 8 Occ=0.000000D+00 E= 7.898500D-01 24445 MO Center= 3.4D-17, 5.1D-17, 4.5D-16, r^2= 1.1D+00 24446 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24447 ----- ------------ --------------- ----- ------------ --------------- 24448 9 1.067789 1 Ne pz 6 -0.782648 1 Ne pz 24449 24450 Vector 9 Occ=0.000000D+00 E= 1.057034D+00 24451 MO Center= -1.1D-16, 2.5D-16, -5.4D-16, r^2= 9.2D-01 24452 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24453 ----- ------------ --------------- ----- ------------ --------------- 24454 3 2.612112 1 Ne s 2 -1.479684 1 Ne s 24455 10 -0.540949 1 Ne dxx 13 -0.540949 1 Ne dyy 24456 15 -0.540949 1 Ne dzz 24457 24458 Vector 10 Occ=0.000000D+00 E= 2.596037D+00 24459 MO Center= -1.7D-17, 1.3D-16, -3.3D-17, r^2= 4.1D-01 24460 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24461 ----- ------------ --------------- ----- ------------ --------------- 24462 14 1.228299 1 Ne dyz 11 0.931625 1 Ne dxy 24463 12 -0.787300 1 Ne dxz 24464 24465 Vector 11 Occ=0.000000D+00 E= 2.596037D+00 24466 MO Center= -1.3D-16, -2.2D-16, 1.3D-16, r^2= 4.1D-01 24467 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24468 ----- ------------ --------------- ----- ------------ --------------- 24469 12 1.165243 1 Ne dxz 14 1.102826 1 Ne dyz 24470 11 -0.486858 1 Ne dxy 13 -0.219064 1 Ne dyy 24471 10 0.215579 1 Ne dxx 24472 24473 Vector 12 Occ=0.000000D+00 E= 2.596037D+00 24474 MO Center= -1.4D-17, 3.2D-17, 2.2D-17, r^2= 4.1D-01 24475 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24476 ----- ------------ --------------- ----- ------------ --------------- 24477 11 1.202976 1 Ne dxy 12 0.660696 1 Ne dxz 24478 10 0.534174 1 Ne dxx 14 -0.500380 1 Ne dyz 24479 13 -0.316893 1 Ne dyy 15 -0.217281 1 Ne dzz 24480 24481 Vector 13 Occ=0.000000D+00 E= 2.596037D+00 24482 MO Center= 1.7D-17, 8.1D-17, 2.5D-17, r^2= 4.1D-01 24483 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24484 ----- ------------ --------------- ----- ------------ --------------- 24485 12 -0.760281 1 Ne dxz 10 0.752047 1 Ne dxx 24486 13 -0.653786 1 Ne dyy 11 -0.644563 1 Ne dxy 24487 24488 Vector 14 Occ=0.000000D+00 E= 2.596037D+00 24489 MO Center= 1.1D-17, -1.1D-16, 3.4D-17, r^2= 4.1D-01 24490 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24491 ----- ------------ --------------- ----- ------------ --------------- 24492 15 0.970776 1 Ne dzz 13 -0.650490 1 Ne dyy 24493 10 -0.320286 1 Ne dxx 11 0.180085 1 Ne dxy 24494 14 -0.153284 1 Ne dyz 24495 24496 Vector 15 Occ=0.000000D+00 E= 4.747571D+00 24497 MO Center= -1.1D-18, 1.6D-17, -2.2D-17, r^2= 5.6D-01 24498 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24499 ----- ------------ --------------- ----- ------------ --------------- 24500 3 2.661142 1 Ne s 10 -1.418434 1 Ne dxx 24501 13 -1.418434 1 Ne dyy 15 -1.418434 1 Ne dzz 24502 1 -0.439693 1 Ne s 2 0.387388 1 Ne s 24503 24504 24505 Task times cpu: 0.1s wall: 0.1s 24506 24507 24508 NWChem Input Module 24509 ------------------- 24510 24511 24512 24513 NWChem DFT Module 24514 ----------------- 24515 24516 24517 24518 24519 Summary of "ao basis" -> "ao basis" (cartesian) 24520 ------------------------------------------------------------------------------ 24521 Tag Description Shells Functions and Types 24522 ---------------- ------------------------------ ------ --------------------- 24523 Ne user specified 6 15 3s2p1d 24524 24525 24526 Caching 1-el integrals 24527 24528 General Information 24529 ------------------- 24530 SCF calculation type: DFT 24531 Wavefunction type: closed shell. 24532 No. of atoms : 1 24533 No. of electrons : 10 24534 Alpha electrons : 5 24535 Beta electrons : 5 24536 Charge : 0 24537 Spin multiplicity: 1 24538 Use of symmetry is: off; symmetry adaption is: off 24539 Maximum number of iterations: 30 24540 AO basis - number of functions: 15 24541 number of shells: 6 24542 Convergence on energy requested: 1.00D-06 24543 Convergence on density requested: 1.00D-05 24544 Convergence on gradient requested: 5.00D-04 24545 24546 XC Information 24547 -------------- 24548 Slater Exchange Functional 1.000 local 24549 VWN V Correlation Functional 1.000 local 24550 24551 Grid Information 24552 ---------------- 24553 Grid used for XC integration: medium 24554 Radial quadrature: Mura-Knowles 24555 Angular quadrature: Lebedev. 24556 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 24557 --- ---------- --------- --------- --------- 24558 Ne 0.50 49 3.0 434 24559 Grid pruning is: on 24560 Number of quadrature shells: 49 24561 Spatial weights used: Erf1 24562 24563 Convergence Information 24564 ----------------------- 24565 Convergence aids based upon iterative change in 24566 total energy or number of iterations. 24567 Levelshifting, if invoked, occurs when the 24568 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 24569 DIIS, if invoked, will attempt to extrapolate 24570 using up to (NFOCK): 10 stored Fock matrices. 24571 24572 Damping( 0%) Levelshifting(0.5) DIIS 24573 --------------- ------------------- --------------- 24574 dE on: start ASAP start 24575 dE off: 2 iters 30 iters 30 iters 24576 24577 24578 Screening Tolerance Information 24579 ------------------------------- 24580 Density screening/tol_rho: 1.00D-10 24581 AO Gaussian exp screening on grid/accAOfunc: 14 24582 CD Gaussian exp screening on grid/accCDfunc: 20 24583 XC Gaussian exp screening on grid/accXCfunc: 20 24584 Schwarz screening/accCoul: 1.00D-08 24585 24586 ================================== 24587 === Current Density Functional === 24588 ================================== 24589 24590 1.00000000 RPBE (B Hammer, LB Hanssen, JK Norskov, Phys.Rev.B 59, 7413 (1999) doi:10.1103/PhysRevB.59.7413) 24591 24592 Superposition of Atomic Density Guess 24593 ------------------------------------- 24594 24595 Sum of atomic energies: -128.50462544 24596 24597 Non-variational initial energy 24598 ------------------------------ 24599 24600 Total energy = -128.504625 24601 1-e energy = -182.542959 24602 2-e energy = 54.038334 24603 HOMO = -0.852610 24604 LUMO = 1.078259 24605 24606 Time after variat. SCF: 12.4 24607 Time prior to 1st pass: 12.4 24608 24609 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 24610 Record size in doubles = 12289 No. of grid_pts per rec = 3070 24611 Max. records in memory = 3 Max. recs in file = 253312716 24612 24613 24614 Memory utilization after 1st SCF pass: 24615 Heap Space remaining (MW): 13.07 13069003 24616 Stack Space remaining (MW): 13.11 13107024 24617 24618 convergence iter energy DeltaE RMS-Dens Diis-err time 24619 ---------------- ----- ----------------- --------- --------- --------- ------ 24620 d= 0,ls=0.0,diis 1 -128.9228817082 -1.29D+02 6.55D-03 6.22D-02 12.4 24621 d= 0,ls=0.0,diis 2 -128.9231065616 -2.25D-04 4.69D-03 1.16D-02 12.4 24622 d= 0,ls=0.0,diis 3 -128.9234656891 -3.59D-04 2.03D-03 6.46D-03 12.5 24623 d= 0,ls=0.0,diis 4 -128.9239331258 -4.67D-04 7.07D-06 7.50D-08 12.5 24624 d= 0,ls=0.0,diis 5 -128.9239331314 -5.57D-09 3.89D-08 2.65D-12 12.5 24625 24626 24627 Total DFT energy = -128.923933131368 24628 One electron energy = -182.360027280699 24629 Coulomb energy = 65.888199034906 24630 Exchange-Corr. energy = -12.452104885574 24631 Nuclear repulsion energy = 0.000000000000 24632 24633 Numeric. integr. density = 9.999999374122 24634 24635 Total iterative time = 0.1s 24636 24637 24638 24639 DFT Final Molecular Orbital Analysis 24640 ------------------------------------ 24641 24642 Vector 1 Occ=2.000000D+00 E=-3.050528D+01 24643 MO Center= 1.7D-18, 8.7D-19, 5.3D-20, r^2= 9.5D-03 24644 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24645 ----- ------------ --------------- ----- ------------ --------------- 24646 1 0.999341 1 Ne s 24647 24648 Vector 2 Occ=2.000000D+00 E=-1.326457D+00 24649 MO Center= 4.6D-19, -7.1D-17, 2.6D-18, r^2= 2.7D-01 24650 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24651 ----- ------------ --------------- ----- ------------ --------------- 24652 2 0.569455 1 Ne s 3 0.518916 1 Ne s 24653 1 -0.259107 1 Ne s 24654 24655 Vector 3 Occ=2.000000D+00 E=-4.787702D-01 24656 MO Center= 7.9D-20, -5.8D-17, -4.3D-17, r^2= 3.5D-01 24657 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24658 ----- ------------ --------------- ----- ------------ --------------- 24659 5 0.573055 1 Ne py 6 0.510721 1 Ne pz 24660 4 0.236237 1 Ne px 8 0.236909 1 Ne py 24661 9 0.211139 1 Ne pz 24662 24663 Vector 4 Occ=2.000000D+00 E=-4.787702D-01 24664 MO Center= -5.2D-17, -1.3D-17, -1.2D-17, r^2= 3.5D-01 24665 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24666 ----- ------------ --------------- ----- ------------ --------------- 24667 5 0.554635 1 Ne py 6 -0.455723 1 Ne pz 24668 4 -0.360185 1 Ne px 8 0.229294 1 Ne py 24669 9 -0.188403 1 Ne pz 24670 24671 Vector 5 Occ=2.000000D+00 E=-4.787702D-01 24672 MO Center= -3.5D-17, -2.6D-17, 1.3D-17, r^2= 3.5D-01 24673 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24674 ----- ------------ --------------- ----- ------------ --------------- 24675 4 0.677861 1 Ne px 6 -0.420139 1 Ne pz 24676 7 0.280238 1 Ne px 9 -0.173692 1 Ne pz 24677 24678 Vector 6 Occ=0.000000D+00 E= 7.890595D-01 24679 MO Center= 4.0D-16, -2.0D-16, -2.2D-16, r^2= 1.1D+00 24680 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24681 ----- ------------ --------------- ----- ------------ --------------- 24682 7 0.849443 1 Ne px 4 -0.622796 1 Ne px 24683 9 -0.484099 1 Ne pz 8 -0.447819 1 Ne py 24684 6 0.354933 1 Ne pz 5 0.328333 1 Ne py 24685 24686 Vector 7 Occ=0.000000D+00 E= 7.890595D-01 24687 MO Center= 5.8D-17, 3.3D-16, -1.8D-16, r^2= 1.1D+00 24688 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24689 ----- ------------ --------------- ----- ------------ --------------- 24690 8 0.883023 1 Ne py 5 -0.647417 1 Ne py 24691 9 -0.601361 1 Ne pz 6 0.440907 1 Ne pz 24692 24693 Vector 8 Occ=0.000000D+00 E= 7.890595D-01 24694 MO Center= 1.5D-16, 5.6D-17, 1.5D-16, r^2= 1.1D+00 24695 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24696 ----- ------------ --------------- ----- ------------ --------------- 24697 9 0.748639 1 Ne pz 7 0.647929 1 Ne px 24698 6 -0.548888 1 Ne pz 4 -0.475050 1 Ne px 24699 8 0.419732 1 Ne py 5 -0.307740 1 Ne py 24700 24701 Vector 9 Occ=0.000000D+00 E= 1.058894D+00 24702 MO Center= -5.4D-16, -1.1D-16, 4.1D-16, r^2= 9.2D-01 24703 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24704 ----- ------------ --------------- ----- ------------ --------------- 24705 3 2.612471 1 Ne s 2 -1.479335 1 Ne s 24706 10 -0.540971 1 Ne dxx 13 -0.540971 1 Ne dyy 24707 15 -0.540971 1 Ne dzz 24708 24709 Vector 10 Occ=0.000000D+00 E= 2.596086D+00 24710 MO Center= -2.5D-17, 2.4D-17, 1.0D-16, r^2= 4.1D-01 24711 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24712 ----- ------------ --------------- ----- ------------ --------------- 24713 14 1.450470 1 Ne dyz 12 0.821938 1 Ne dxz 24714 10 -0.256124 1 Ne dxx 13 0.196812 1 Ne dyy 24715 24716 Vector 11 Occ=0.000000D+00 E= 2.596086D+00 24717 MO Center= -1.5D-16, -1.0D-16, -3.1D-17, r^2= 4.1D-01 24718 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24719 ----- ------------ --------------- ----- ------------ --------------- 24720 13 -0.800622 1 Ne dyy 10 0.759158 1 Ne dxx 24721 12 0.585901 1 Ne dxz 11 -0.449629 1 Ne dxy 24722 24723 Vector 12 Occ=0.000000D+00 E= 2.596086D+00 24724 MO Center= -4.1D-17, 6.0D-17, -9.3D-17, r^2= 4.1D-01 24725 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24726 ----- ------------ --------------- ----- ------------ --------------- 24727 12 1.171749 1 Ne dxz 14 -0.874824 1 Ne dyz 24728 11 -0.726701 1 Ne dxy 13 0.302633 1 Ne dyy 24729 10 -0.272593 1 Ne dxx 24730 24731 Vector 13 Occ=0.000000D+00 E= 2.596086D+00 24732 MO Center= 4.5D-17, 2.3D-17, 1.6D-17, r^2= 4.1D-01 24733 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24734 ----- ------------ --------------- ----- ------------ --------------- 24735 11 1.501832 1 Ne dxy 12 0.774793 1 Ne dxz 24736 14 -0.323882 1 Ne dyz 24737 24738 Vector 14 Occ=0.000000D+00 E= 2.596086D+00 24739 MO Center= -4.2D-17, -7.0D-17, -7.5D-17, r^2= 4.1D-01 24740 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24741 ----- ------------ --------------- ----- ------------ --------------- 24742 15 0.994816 1 Ne dzz 10 -0.530419 1 Ne dxx 24743 13 -0.464397 1 Ne dyy 24744 24745 Vector 15 Occ=0.000000D+00 E= 4.746824D+00 24746 MO Center= -5.5D-18, -1.9D-17, 3.7D-17, r^2= 5.6D-01 24747 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24748 ----- ------------ --------------- ----- ------------ --------------- 24749 3 2.661083 1 Ne s 10 -1.418424 1 Ne dxx 24750 13 -1.418424 1 Ne dyy 15 -1.418424 1 Ne dzz 24751 1 -0.439586 1 Ne s 2 0.387399 1 Ne s 24752 24753 24754 Task times cpu: 0.1s wall: 0.1s 24755 24756 24757 NWChem Input Module 24758 ------------------- 24759 24760 24761 24762 NWChem DFT Module 24763 ----------------- 24764 24765 24766 24767 24768 Summary of "ao basis" -> "ao basis" (cartesian) 24769 ------------------------------------------------------------------------------ 24770 Tag Description Shells Functions and Types 24771 ---------------- ------------------------------ ------ --------------------- 24772 Ne user specified 6 15 3s2p1d 24773 24774 24775 Caching 1-el integrals 24776 24777 General Information 24778 ------------------- 24779 SCF calculation type: DFT 24780 Wavefunction type: closed shell. 24781 No. of atoms : 1 24782 No. of electrons : 10 24783 Alpha electrons : 5 24784 Beta electrons : 5 24785 Charge : 0 24786 Spin multiplicity: 1 24787 Use of symmetry is: off; symmetry adaption is: off 24788 Maximum number of iterations: 30 24789 AO basis - number of functions: 15 24790 number of shells: 6 24791 Convergence on energy requested: 1.00D-06 24792 Convergence on density requested: 1.00D-05 24793 Convergence on gradient requested: 5.00D-04 24794 24795 XC Information 24796 -------------- 24797 Slater Exchange Functional 1.000 local 24798 VWN V Correlation Functional 1.000 local 24799 24800 Grid Information 24801 ---------------- 24802 Grid used for XC integration: medium 24803 Radial quadrature: Mura-Knowles 24804 Angular quadrature: Lebedev. 24805 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 24806 --- ---------- --------- --------- --------- 24807 Ne 0.50 49 3.0 434 24808 Grid pruning is: on 24809 Number of quadrature shells: 49 24810 Spatial weights used: Erf1 24811 24812 Convergence Information 24813 ----------------------- 24814 Convergence aids based upon iterative change in 24815 total energy or number of iterations. 24816 Levelshifting, if invoked, occurs when the 24817 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 24818 DIIS, if invoked, will attempt to extrapolate 24819 using up to (NFOCK): 10 stored Fock matrices. 24820 24821 Damping( 0%) Levelshifting(0.5) DIIS 24822 --------------- ------------------- --------------- 24823 dE on: start ASAP start 24824 dE off: 2 iters 30 iters 30 iters 24825 24826 24827 Screening Tolerance Information 24828 ------------------------------- 24829 Density screening/tol_rho: 1.00D-10 24830 AO Gaussian exp screening on grid/accAOfunc: 14 24831 CD Gaussian exp screening on grid/accCDfunc: 20 24832 XC Gaussian exp screening on grid/accXCfunc: 20 24833 Schwarz screening/accCoul: 1.00D-08 24834 24835 ================================== 24836 === Current Density Functional === 24837 ================================== 24838 24839 1.00000000 PBEOP (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 111, 5656 (1999) doi:10.1063/1.479954) 24840 24841 Superposition of Atomic Density Guess 24842 ------------------------------------- 24843 24844 Sum of atomic energies: -128.50462544 24845 24846 Non-variational initial energy 24847 ------------------------------ 24848 24849 Total energy = -128.504625 24850 1-e energy = -182.542959 24851 2-e energy = 54.038334 24852 HOMO = -0.852610 24853 LUMO = 1.078259 24854 24855 Time after variat. SCF: 12.5 24856 Time prior to 1st pass: 12.5 24857 24858 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 24859 Record size in doubles = 12289 No. of grid_pts per rec = 3070 24860 Max. records in memory = 3 Max. recs in file = 253312716 24861 24862 24863 Memory utilization after 1st SCF pass: 24864 Heap Space remaining (MW): 13.07 13069003 24865 Stack Space remaining (MW): 13.11 13107024 24866 24867 convergence iter energy DeltaE RMS-Dens Diis-err time 24868 ---------------- ----- ----------------- --------- --------- --------- ------ 24869 d= 0,ls=0.0,diis 1 -128.8629515456 -1.29D+02 8.23D-03 8.71D-02 12.6 24870 d= 0,ls=0.0,diis 2 -128.8634251256 -4.74D-04 5.44D-03 1.45D-02 12.6 24871 d= 0,ls=0.0,diis 3 -128.8637640503 -3.39D-04 2.46D-03 9.62D-03 12.6 24872 d= 0,ls=0.0,diis 4 -128.8644561276 -6.92D-04 6.71D-06 7.70D-08 12.6 24873 d= 0,ls=0.0,diis 5 -128.8644561330 -5.41D-09 5.31D-08 4.22D-12 12.6 24874 24875 24876 Total DFT energy = -128.864456132977 24877 One electron energy = -182.342806167738 24878 Coulomb energy = 65.867692129719 24879 Exchange-Corr. energy = -12.389342094958 24880 Nuclear repulsion energy = 0.000000000000 24881 24882 Numeric. integr. density = 9.999999373832 24883 24884 Total iterative time = 0.1s 24885 24886 24887 24888 DFT Final Molecular Orbital Analysis 24889 ------------------------------------ 24890 24891 Vector 1 Occ=2.000000D+00 E=-3.050748D+01 24892 MO Center= 1.7D-19, 9.5D-19, -1.5D-18, r^2= 9.5D-03 24893 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24894 ----- ------------ --------------- ----- ------------ --------------- 24895 1 0.999085 1 Ne s 24896 24897 Vector 2 Occ=2.000000D+00 E=-1.315957D+00 24898 MO Center= 6.3D-17, -4.4D-17, 2.5D-17, r^2= 2.7D-01 24899 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24900 ----- ------------ --------------- ----- ------------ --------------- 24901 2 0.566168 1 Ne s 3 0.528303 1 Ne s 24902 1 -0.259851 1 Ne s 24903 24904 Vector 3 Occ=2.000000D+00 E=-4.771262D-01 24905 MO Center= 4.6D-17, 1.5D-18, 7.0D-18, r^2= 3.5D-01 24906 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24907 ----- ------------ --------------- ----- ------------ --------------- 24908 6 0.667567 1 Ne pz 5 -0.399983 1 Ne py 24909 9 0.276052 1 Ne pz 4 0.198314 1 Ne px 24910 8 -0.165401 1 Ne py 24911 24912 Vector 4 Occ=2.000000D+00 E=-4.771262D-01 24913 MO Center= -8.8D-17, -1.6D-18, 1.6D-17, r^2= 3.5D-01 24914 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24915 ----- ------------ --------------- ----- ------------ --------------- 24916 4 0.749884 1 Ne px 7 0.310091 1 Ne px 24917 5 0.282430 1 Ne py 24918 24919 Vector 5 Occ=2.000000D+00 E=-4.771262D-01 24920 MO Center= 1.4D-17, -4.2D-17, -5.5D-17, r^2= 3.5D-01 24921 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24922 ----- ------------ --------------- ----- ------------ --------------- 24923 5 0.636559 1 Ne py 6 0.443224 1 Ne pz 24924 8 0.263229 1 Ne py 4 -0.208099 1 Ne px 24925 9 0.183282 1 Ne pz 24926 24927 Vector 6 Occ=0.000000D+00 E= 7.794398D-01 24928 MO Center= -7.8D-16, -9.5D-17, 9.0D-16, r^2= 1.1D+00 24929 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24930 ----- ------------ --------------- ----- ------------ --------------- 24931 9 0.827474 1 Ne pz 7 -0.677545 1 Ne px 24932 6 -0.606737 1 Ne pz 4 0.496803 1 Ne px 24933 24934 Vector 7 Occ=0.000000D+00 E= 7.794398D-01 24935 MO Center= 9.0D-16, 1.6D-15, 9.5D-16, r^2= 1.1D+00 24936 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24937 ----- ------------ --------------- ----- ------------ --------------- 24938 8 0.845073 1 Ne py 5 -0.619641 1 Ne py 24939 9 0.486233 1 Ne pz 7 0.453690 1 Ne px 24940 6 -0.356525 1 Ne pz 4 -0.332663 1 Ne px 24941 24942 Vector 8 Occ=0.000000D+00 E= 7.794398D-01 24943 MO Center= 3.8D-16, -2.8D-16, 2.1D-16, r^2= 1.1D+00 24944 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24945 ----- ------------ --------------- ----- ------------ --------------- 24946 7 0.701073 1 Ne px 8 -0.655463 1 Ne py 24947 4 -0.514055 1 Ne px 9 0.485045 1 Ne pz 24948 5 0.480612 1 Ne py 6 -0.355655 1 Ne pz 24949 24950 Vector 9 Occ=0.000000D+00 E= 1.051325D+00 24951 MO Center= -4.8D-16, -1.1D-15, -2.2D-15, r^2= 9.2D-01 24952 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24953 ----- ------------ --------------- ----- ------------ --------------- 24954 3 2.615357 1 Ne s 2 -1.480141 1 Ne s 24955 10 -0.543213 1 Ne dxx 13 -0.543213 1 Ne dyy 24956 15 -0.543213 1 Ne dzz 24957 24958 Vector 10 Occ=0.000000D+00 E= 2.607002D+00 24959 MO Center= 8.5D-17, 1.1D-16, 9.4D-17, r^2= 4.1D-01 24960 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24961 ----- ------------ --------------- ----- ------------ --------------- 24962 14 1.415117 1 Ne dyz 12 0.984602 1 Ne dxz 24963 24964 Vector 11 Occ=0.000000D+00 E= 2.607002D+00 24965 MO Center= -1.2D-16, 2.2D-16, -4.5D-17, r^2= 4.1D-01 24966 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24967 ----- ------------ --------------- ----- ------------ --------------- 24968 11 1.004060 1 Ne dxy 12 -0.959935 1 Ne dxz 24969 14 0.767283 1 Ne dyz 10 -0.352562 1 Ne dxx 24970 13 0.341179 1 Ne dyy 24971 24972 Vector 12 Occ=0.000000D+00 E= 2.607002D+00 24973 MO Center= -1.0D-16, 9.4D-17, 6.1D-17, r^2= 4.1D-01 24974 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24975 ----- ------------ --------------- ----- ------------ --------------- 24976 11 1.410345 1 Ne dxy 12 0.686654 1 Ne dxz 24977 14 -0.509210 1 Ne dyz 10 0.279357 1 Ne dxx 24978 13 -0.246937 1 Ne dyy 24979 24980 Vector 13 Occ=0.000000D+00 E= 2.607002D+00 24981 MO Center= 1.9D-16, -1.4D-16, -6.3D-17, r^2= 4.1D-01 24982 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24983 ----- ------------ --------------- ----- ------------ --------------- 24984 13 0.800447 1 Ne dyy 12 0.790242 1 Ne dxz 24985 10 -0.679536 1 Ne dxx 14 -0.375163 1 Ne dyz 24986 24987 Vector 14 Occ=0.000000D+00 E= 2.607002D+00 24988 MO Center= 6.8D-17, 5.6D-17, 6.6D-17, r^2= 4.1D-01 24989 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24990 ----- ------------ --------------- ----- ------------ --------------- 24991 15 0.991949 1 Ne dzz 10 -0.574857 1 Ne dxx 24992 13 -0.417092 1 Ne dyy 24993 24994 Vector 15 Occ=0.000000D+00 E= 4.746544D+00 24995 MO Center= -1.5D-17, -1.4D-17, -5.6D-17, r^2= 5.6D-01 24996 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24997 ----- ------------ --------------- ----- ------------ --------------- 24998 3 2.656401 1 Ne s 10 -1.417572 1 Ne dxx 24999 13 -1.417572 1 Ne dyy 15 -1.417572 1 Ne dzz 25000 1 -0.439726 1 Ne s 2 0.389124 1 Ne s 25001 25002 25003 Task times cpu: 0.1s wall: 0.1s 25004 25005 25006 NWChem Input Module 25007 ------------------- 25008 25009 25010 25011 NWChem DFT Module 25012 ----------------- 25013 25014 25015 25016 25017 Summary of "ao basis" -> "ao basis" (cartesian) 25018 ------------------------------------------------------------------------------ 25019 Tag Description Shells Functions and Types 25020 ---------------- ------------------------------ ------ --------------------- 25021 Ne user specified 6 15 3s2p1d 25022 25023 25024 Caching 1-el integrals 25025 25026 General Information 25027 ------------------- 25028 SCF calculation type: DFT 25029 Wavefunction type: closed shell. 25030 No. of atoms : 1 25031 No. of electrons : 10 25032 Alpha electrons : 5 25033 Beta electrons : 5 25034 Charge : 0 25035 Spin multiplicity: 1 25036 Use of symmetry is: off; symmetry adaption is: off 25037 Maximum number of iterations: 30 25038 AO basis - number of functions: 15 25039 number of shells: 6 25040 Convergence on energy requested: 1.00D-06 25041 Convergence on density requested: 1.00D-05 25042 Convergence on gradient requested: 5.00D-04 25043 25044 XC Information 25045 -------------- 25046 Slater Exchange Functional 1.000 local 25047 VWN V Correlation Functional 1.000 local 25048 25049 Grid Information 25050 ---------------- 25051 Grid used for XC integration: medium 25052 Radial quadrature: Mura-Knowles 25053 Angular quadrature: Lebedev. 25054 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 25055 --- ---------- --------- --------- --------- 25056 Ne 0.50 49 3.0 434 25057 Grid pruning is: on 25058 Number of quadrature shells: 49 25059 Spatial weights used: Erf1 25060 25061 Convergence Information 25062 ----------------------- 25063 Convergence aids based upon iterative change in 25064 total energy or number of iterations. 25065 Levelshifting, if invoked, occurs when the 25066 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 25067 DIIS, if invoked, will attempt to extrapolate 25068 using up to (NFOCK): 10 stored Fock matrices. 25069 25070 Damping( 0%) Levelshifting(0.5) DIIS 25071 --------------- ------------------- --------------- 25072 dE on: start ASAP start 25073 dE off: 2 iters 30 iters 30 iters 25074 25075 25076 Screening Tolerance Information 25077 ------------------------------- 25078 Density screening/tol_rho: 1.00D-10 25079 AO Gaussian exp screening on grid/accAOfunc: 14 25080 CD Gaussian exp screening on grid/accCDfunc: 20 25081 XC Gaussian exp screening on grid/accXCfunc: 20 25082 Schwarz screening/accCoul: 1.00D-08 25083 25084 ================================== 25085 === Current Density Functional === 25086 ================================== 25087 25088 0.28000000 Hartree-Fock Exchange 25089 1.00000000 PW6B95 (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) 25090 25091 Superposition of Atomic Density Guess 25092 ------------------------------------- 25093 25094 Sum of atomic energies: -128.50462544 25095 25096 Non-variational initial energy 25097 ------------------------------ 25098 25099 Total energy = -128.504625 25100 1-e energy = -182.542959 25101 2-e energy = 54.038334 25102 HOMO = -0.852610 25103 LUMO = 1.078259 25104 25105 Time after variat. SCF: 12.7 25106 Time prior to 1st pass: 12.7 25107 25108 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 25109 Record size in doubles = 12289 No. of grid_pts per rec = 3070 25110 Max. records in memory = 3 Max. recs in file = 253312716 25111 25112 25113 Memory utilization after 1st SCF pass: 25114 Heap Space remaining (MW): 13.07 13069003 25115 Stack Space remaining (MW): 13.11 13107024 25116 25117 convergence iter energy DeltaE RMS-Dens Diis-err time 25118 ---------------- ----- ----------------- --------- --------- --------- ------ 25119 d= 0,ls=0.0,diis 1 -129.0738440354 -1.29D+02 3.88D-03 2.56D-02 12.7 25120 d= 0,ls=0.0,diis 2 -129.0742179025 -3.74D-04 7.12D-04 2.16D-04 12.7 25121 d= 0,ls=0.0,diis 3 -129.0742189183 -1.02D-06 3.58D-04 2.05D-04 12.7 25122 d= 0,ls=0.0,diis 4 -129.0742334960 -1.46D-05 3.23D-06 3.07D-09 12.7 25123 d= 0,ls=0.0,diis 5 -129.0742334964 -3.46D-10 2.90D-07 1.45D-10 12.8 25124 25125 25126 Total DFT energy = -129.074233496367 25127 One electron energy = -182.517575721461 25128 Coulomb energy = 66.070461111652 25129 Exchange-Corr. energy = -12.627118886558 25130 Nuclear repulsion energy = 0.000000000000 25131 25132 Numeric. integr. density = 9.999999390918 25133 25134 Total iterative time = 0.1s 25135 25136 25137 25138 DFT Final Molecular Orbital Analysis 25139 ------------------------------------ 25140 25141 Vector 1 Occ=2.000000D+00 E=-3.117654D+01 25142 MO Center= 6.2D-18, -6.8D-19, 3.0D-18, r^2= 9.5D-03 25143 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25144 ----- ------------ --------------- ----- ------------ --------------- 25145 1 0.999741 1 Ne s 25146 25147 Vector 2 Occ=2.000000D+00 E=-1.497830D+00 25148 MO Center= -1.6D-17, 1.7D-17, -4.3D-18, r^2= 2.7D-01 25149 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25150 ----- ------------ --------------- ----- ------------ --------------- 25151 2 0.571344 1 Ne s 3 0.516968 1 Ne s 25152 1 -0.258908 1 Ne s 25153 25154 Vector 3 Occ=2.000000D+00 E=-5.952487D-01 25155 MO Center= -6.4D-18, -1.5D-17, -3.6D-17, r^2= 3.5D-01 25156 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25157 ----- ------------ --------------- ----- ------------ --------------- 25158 6 0.642969 1 Ne pz 4 -0.363945 1 Ne px 25159 5 0.323202 1 Ne py 9 0.261147 1 Ne pz 25160 25161 Vector 4 Occ=2.000000D+00 E=-5.952487D-01 25162 MO Center= 4.1D-17, -5.9D-18, -1.2D-17, r^2= 3.5D-01 25163 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25164 ----- ------------ --------------- ----- ------------ --------------- 25165 5 0.659792 1 Ne py 4 0.457989 1 Ne px 25166 8 0.267980 1 Ne py 7 0.186016 1 Ne px 25167 25168 Vector 5 Occ=2.000000D+00 E=-5.952487D-01 25169 MO Center= 1.4D-17, -7.2D-18, 4.4D-17, r^2= 3.5D-01 25170 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25171 ----- ------------ --------------- ----- ------------ --------------- 25172 4 0.555081 1 Ne px 6 0.481322 1 Ne pz 25173 5 -0.332474 1 Ne py 7 0.225450 1 Ne px 25174 9 0.195493 1 Ne pz 25175 25176 Vector 6 Occ=0.000000D+00 E= 8.511607D-01 25177 MO Center= 1.7D-16, 4.5D-17, -8.7D-16, r^2= 1.1D+00 25178 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25179 ----- ------------ --------------- ----- ------------ --------------- 25180 9 1.057543 1 Ne pz 6 -0.771079 1 Ne pz 25181 7 -0.180520 1 Ne px 25182 25183 Vector 7 Occ=0.000000D+00 E= 8.511607D-01 25184 MO Center= -3.0D-17, 6.0D-19, -3.9D-17, r^2= 1.1D+00 25185 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25186 ----- ------------ --------------- ----- ------------ --------------- 25187 8 1.042009 1 Ne py 5 -0.759753 1 Ne py 25188 7 -0.267628 1 Ne px 4 0.195133 1 Ne px 25189 25190 Vector 8 Occ=0.000000D+00 E= 8.511607D-01 25191 MO Center= -9.4D-16, -2.6D-16, -1.6D-16, r^2= 1.1D+00 25192 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25193 ----- ------------ --------------- ----- ------------ --------------- 25194 7 1.027229 1 Ne px 4 -0.748976 1 Ne px 25195 8 0.255348 1 Ne py 9 0.197508 1 Ne pz 25196 5 -0.186180 1 Ne py 25197 25198 Vector 9 Occ=0.000000D+00 E= 1.117833D+00 25199 MO Center= 6.7D-16, 9.7D-17, 1.0D-15, r^2= 9.3D-01 25200 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25201 ----- ------------ --------------- ----- ------------ --------------- 25202 3 2.631416 1 Ne s 2 -1.475959 1 Ne s 25203 10 -0.550764 1 Ne dxx 13 -0.550764 1 Ne dyy 25204 15 -0.550764 1 Ne dzz 25205 25206 Vector 10 Occ=0.000000D+00 E= 2.702851D+00 25207 MO Center= 9.8D-19, -4.0D-17, -1.1D-17, r^2= 4.1D-01 25208 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25209 ----- ------------ --------------- ----- ------------ --------------- 25210 14 1.620631 1 Ne dyz 11 0.606503 1 Ne dxy 25211 25212 Vector 11 Occ=0.000000D+00 E= 2.702851D+00 25213 MO Center= -3.1D-17, -6.4D-17, 9.2D-18, r^2= 4.1D-01 25214 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25215 ----- ------------ --------------- ----- ------------ --------------- 25216 11 0.827828 1 Ne dxy 13 0.820847 1 Ne dyy 25217 10 -0.590179 1 Ne dxx 14 -0.298964 1 Ne dyz 25218 12 0.273322 1 Ne dxz 15 -0.230668 1 Ne dzz 25219 25220 Vector 12 Occ=0.000000D+00 E= 2.702851D+00 25221 MO Center= 1.1D-16, -4.4D-18, -1.0D-17, r^2= 4.1D-01 25222 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25223 ----- ------------ --------------- ----- ------------ --------------- 25224 11 1.282117 1 Ne dxy 10 0.534911 1 Ne dxx 25225 14 -0.479814 1 Ne dyz 13 -0.440074 1 Ne dyy 25226 12 0.385195 1 Ne dxz 25227 25228 Vector 13 Occ=0.000000D+00 E= 2.702851D+00 25229 MO Center= 5.4D-17, -5.0D-17, 2.3D-17, r^2= 4.1D-01 25230 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25231 ----- ------------ --------------- ----- ------------ --------------- 25232 15 0.888584 1 Ne dzz 12 0.751493 1 Ne dxz 25233 10 -0.550736 1 Ne dxx 13 -0.337848 1 Ne dyy 25234 25235 Vector 14 Occ=0.000000D+00 E= 2.702851D+00 25236 MO Center= -1.1D-16, 7.0D-17, -9.6D-17, r^2= 4.1D-01 25237 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25238 ----- ------------ --------------- ----- ------------ --------------- 25239 12 1.487005 1 Ne dxz 11 -0.542961 1 Ne dxy 25240 15 -0.382942 1 Ne dzz 10 0.248672 1 Ne dxx 25241 14 0.202452 1 Ne dyz 25242 25243 Vector 15 Occ=0.000000D+00 E= 4.884471D+00 25244 MO Center= 2.6D-17, 5.2D-17, 3.0D-17, r^2= 5.6D-01 25245 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25246 ----- ------------ --------------- ----- ------------ --------------- 25247 3 2.642732 1 Ne s 10 -1.414649 1 Ne dxx 25248 13 -1.414649 1 Ne dyy 15 -1.414649 1 Ne dzz 25249 1 -0.438842 1 Ne s 2 0.397381 1 Ne s 25250 25251 25252 Task times cpu: 0.2s wall: 0.2s 25253 25254 25255 NWChem Input Module 25256 ------------------- 25257 25258 25259 25260 NWChem DFT Module 25261 ----------------- 25262 25263 25264 25265 25266 Summary of "ao basis" -> "ao basis" (cartesian) 25267 ------------------------------------------------------------------------------ 25268 Tag Description Shells Functions and Types 25269 ---------------- ------------------------------ ------ --------------------- 25270 Ne user specified 6 15 3s2p1d 25271 25272 25273 Caching 1-el integrals 25274 25275 General Information 25276 ------------------- 25277 SCF calculation type: DFT 25278 Wavefunction type: closed shell. 25279 No. of atoms : 1 25280 No. of electrons : 10 25281 Alpha electrons : 5 25282 Beta electrons : 5 25283 Charge : 0 25284 Spin multiplicity: 1 25285 Use of symmetry is: off; symmetry adaption is: off 25286 Maximum number of iterations: 30 25287 AO basis - number of functions: 15 25288 number of shells: 6 25289 Convergence on energy requested: 1.00D-06 25290 Convergence on density requested: 1.00D-05 25291 Convergence on gradient requested: 5.00D-04 25292 25293 XC Information 25294 -------------- 25295 Slater Exchange Functional 1.000 local 25296 VWN V Correlation Functional 1.000 local 25297 25298 Grid Information 25299 ---------------- 25300 Grid used for XC integration: medium 25301 Radial quadrature: Mura-Knowles 25302 Angular quadrature: Lebedev. 25303 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 25304 --- ---------- --------- --------- --------- 25305 Ne 0.50 49 3.0 434 25306 Grid pruning is: on 25307 Number of quadrature shells: 49 25308 Spatial weights used: Erf1 25309 25310 Convergence Information 25311 ----------------------- 25312 Convergence aids based upon iterative change in 25313 total energy or number of iterations. 25314 Levelshifting, if invoked, occurs when the 25315 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 25316 DIIS, if invoked, will attempt to extrapolate 25317 using up to (NFOCK): 10 stored Fock matrices. 25318 25319 Damping( 0%) Levelshifting(0.5) DIIS 25320 --------------- ------------------- --------------- 25321 dE on: start ASAP start 25322 dE off: 2 iters 30 iters 30 iters 25323 25324 25325 Screening Tolerance Information 25326 ------------------------------- 25327 Density screening/tol_rho: 1.00D-10 25328 AO Gaussian exp screening on grid/accAOfunc: 14 25329 CD Gaussian exp screening on grid/accCDfunc: 20 25330 XC Gaussian exp screening on grid/accXCfunc: 20 25331 Schwarz screening/accCoul: 1.00D-08 25332 25333 ================================== 25334 === Current Density Functional === 25335 ================================== 25336 25337 0.46000000 Hartree-Fock Exchange 25338 1.00000000 PWB6K (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) 25339 25340 Superposition of Atomic Density Guess 25341 ------------------------------------- 25342 25343 Sum of atomic energies: -128.50462544 25344 25345 Non-variational initial energy 25346 ------------------------------ 25347 25348 Total energy = -128.504625 25349 1-e energy = -182.542959 25350 2-e energy = 54.038334 25351 HOMO = -0.852610 25352 LUMO = 1.078259 25353 25354 Time after variat. SCF: 12.8 25355 Time prior to 1st pass: 12.8 25356 25357 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 25358 Record size in doubles = 12289 No. of grid_pts per rec = 3070 25359 Max. records in memory = 3 Max. recs in file = 253312716 25360 25361 25362 Memory utilization after 1st SCF pass: 25363 Heap Space remaining (MW): 13.07 13069003 25364 Stack Space remaining (MW): 13.11 13107024 25365 25366 convergence iter energy DeltaE RMS-Dens Diis-err time 25367 ---------------- ----- ----------------- --------- --------- --------- ------ 25368 d= 0,ls=0.0,diis 1 -129.0084130356 -1.29D+02 2.28D-03 1.29D-02 12.8 25369 d= 0,ls=0.0,diis 2 -129.0085869134 -1.74D-04 2.05D-04 1.38D-05 12.9 25370 d= 0,ls=0.0,diis 3 -129.0085874666 -5.53D-07 6.03D-05 4.65D-06 12.9 25371 d= 0,ls=0.0,diis 4 -129.0085878027 -3.36D-07 7.76D-06 7.99D-08 12.9 25372 25373 25374 Total DFT energy = -129.008587802674 25375 One electron energy = -182.559563098024 25376 Coulomb energy = 66.119572819292 25377 Exchange-Corr. energy = -12.568597523942 25378 Nuclear repulsion energy = 0.000000000000 25379 25380 Numeric. integr. density = 9.999999394518 25381 25382 Total iterative time = 0.1s 25383 25384 25385 25386 DFT Final Molecular Orbital Analysis 25387 ------------------------------------ 25388 25389 Vector 1 Occ=2.000000D+00 E=-3.156989D+01 25390 MO Center= 1.1D-17, 1.1D-17, 3.3D-18, r^2= 9.5D-03 25391 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25392 ----- ------------ --------------- ----- ------------ --------------- 25393 1 0.999914 1 Ne s 25394 25395 Vector 2 Occ=2.000000D+00 E=-1.613598D+00 25396 MO Center= 1.5D-17, -8.0D-17, -2.1D-17, r^2= 2.7D-01 25397 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25398 ----- ------------ --------------- ----- ------------ --------------- 25399 2 0.573961 1 Ne s 3 0.509123 1 Ne s 25400 1 -0.258440 1 Ne s 25401 25402 Vector 3 Occ=2.000000D+00 E=-6.670750D-01 25403 MO Center= 1.4D-17, -4.4D-17, 5.4D-19, r^2= 3.5D-01 25404 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25405 ----- ------------ --------------- ----- ------------ --------------- 25406 6 0.798186 1 Ne pz 9 0.322973 1 Ne pz 25407 25408 Vector 4 Occ=2.000000D+00 E=-6.670750D-01 25409 MO Center= -6.3D-17, 2.2D-17, 1.1D-17, r^2= 3.5D-01 25410 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25411 ----- ------------ --------------- ----- ------------ --------------- 25412 4 0.802636 1 Ne px 7 0.324774 1 Ne px 25413 25414 Vector 5 Occ=2.000000D+00 E=-6.670750D-01 25415 MO Center= 1.1D-17, 8.1D-18, -2.1D-17, r^2= 3.5D-01 25416 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25417 ----- ------------ --------------- ----- ------------ --------------- 25418 5 0.796420 1 Ne py 8 0.322258 1 Ne py 25419 25420 Vector 6 Occ=0.000000D+00 E= 9.021992D-01 25421 MO Center= 3.5D-17, 2.3D-17, 7.6D-17, r^2= 1.1D+00 25422 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25423 ----- ------------ --------------- ----- ------------ --------------- 25424 9 0.959119 1 Ne pz 6 -0.698496 1 Ne pz 25425 7 0.365965 1 Ne px 8 -0.325870 1 Ne py 25426 4 -0.266520 1 Ne px 5 0.237321 1 Ne py 25427 25428 Vector 7 Occ=0.000000D+00 E= 9.021992D-01 25429 MO Center= 4.7D-16, 3.2D-16, -8.1D-17, r^2= 1.1D+00 25430 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25431 ----- ------------ --------------- ----- ------------ --------------- 25432 7 0.923508 1 Ne px 4 -0.672561 1 Ne px 25433 8 0.526352 1 Ne py 5 -0.383325 1 Ne py 25434 9 -0.173544 1 Ne pz 25435 25436 Vector 8 Occ=0.000000D+00 E= 9.021992D-01 25437 MO Center= -1.6D-16, 2.7D-16, 1.2D-16, r^2= 1.1D+00 25438 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25439 ----- ------------ --------------- ----- ------------ --------------- 25440 8 0.881359 1 Ne py 5 -0.641865 1 Ne py 25441 9 0.458262 1 Ne pz 7 -0.416214 1 Ne px 25442 6 -0.333737 1 Ne pz 4 0.303115 1 Ne px 25443 25444 Vector 9 Occ=0.000000D+00 E= 1.166885D+00 25445 MO Center= -4.1D-16, -5.3D-16, -8.0D-17, r^2= 9.3D-01 25446 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25447 ----- ------------ --------------- ----- ------------ --------------- 25448 3 2.644180 1 Ne s 2 -1.473015 1 Ne s 25449 10 -0.557037 1 Ne dxx 13 -0.557037 1 Ne dyy 25450 15 -0.557037 1 Ne dzz 25451 25452 Vector 10 Occ=0.000000D+00 E= 2.774668D+00 25453 MO Center= 2.6D-17, -1.4D-16, -5.4D-17, r^2= 4.1D-01 25454 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25455 ----- ------------ --------------- ----- ------------ --------------- 25456 14 1.536838 1 Ne dyz 11 0.589605 1 Ne dxy 25457 10 -0.283214 1 Ne dxx 12 -0.201878 1 Ne dxz 25458 15 0.189329 1 Ne dzz 25459 25460 Vector 11 Occ=0.000000D+00 E= 2.774668D+00 25461 MO Center= -2.9D-17, -9.0D-17, 9.6D-17, r^2= 4.1D-01 25462 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25463 ----- ------------ --------------- ----- ------------ --------------- 25464 11 1.299103 1 Ne dxy 12 -0.765449 1 Ne dxz 25465 14 -0.654086 1 Ne dyz 13 0.315443 1 Ne dyy 25466 15 -0.162068 1 Ne dzz 10 -0.153376 1 Ne dxx 25467 25468 Vector 12 Occ=0.000000D+00 E= 2.774668D+00 25469 MO Center= -1.6D-16, -1.8D-16, 2.4D-17, r^2= 4.1D-01 25470 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25471 ----- ------------ --------------- ----- ------------ --------------- 25472 10 0.856204 1 Ne dxx 13 -0.736575 1 Ne dyy 25473 11 0.617658 1 Ne dxy 14 0.195651 1 Ne dyz 25474 25475 Vector 13 Occ=0.000000D+00 E= 2.774668D+00 25476 MO Center= 1.5D-17, -1.4D-17, -4.3D-17, r^2= 4.1D-01 25477 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25478 ----- ------------ --------------- ----- ------------ --------------- 25479 12 1.539958 1 Ne dxz 11 0.735625 1 Ne dxy 25480 25481 Vector 14 Occ=0.000000D+00 E= 2.774668D+00 25482 MO Center= -4.8D-17, 8.3D-17, 3.9D-18, r^2= 4.1D-01 25483 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25484 ----- ------------ --------------- ----- ------------ --------------- 25485 15 0.960468 1 Ne dzz 13 -0.572619 1 Ne dyy 25486 14 -0.393432 1 Ne dyz 10 -0.387850 1 Ne dxx 25487 11 0.205063 1 Ne dxy 25488 25489 Vector 15 Occ=0.000000D+00 E= 4.991077D+00 25490 MO Center= -8.7D-19, -5.2D-19, 1.4D-18, r^2= 5.5D-01 25491 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25492 ----- ------------ --------------- ----- ------------ --------------- 25493 3 2.631489 1 Ne s 10 -1.412181 1 Ne dxx 25494 13 -1.412181 1 Ne dyy 15 -1.412181 1 Ne dzz 25495 1 -0.438738 1 Ne s 2 0.404476 1 Ne s 25496 25497 25498 Task times cpu: 0.1s wall: 0.1s 25499 25500 25501 NWChem Input Module 25502 ------------------- 25503 25504 25505 25506 NWChem DFT Module 25507 ----------------- 25508 25509 25510 25511 25512 Summary of "ao basis" -> "ao basis" (cartesian) 25513 ------------------------------------------------------------------------------ 25514 Tag Description Shells Functions and Types 25515 ---------------- ------------------------------ ------ --------------------- 25516 Ne user specified 6 15 3s2p1d 25517 25518 25519 Caching 1-el integrals 25520 25521 General Information 25522 ------------------- 25523 SCF calculation type: DFT 25524 Wavefunction type: closed shell. 25525 No. of atoms : 1 25526 No. of electrons : 10 25527 Alpha electrons : 5 25528 Beta electrons : 5 25529 Charge : 0 25530 Spin multiplicity: 1 25531 Use of symmetry is: off; symmetry adaption is: off 25532 Maximum number of iterations: 30 25533 AO basis - number of functions: 15 25534 number of shells: 6 25535 Convergence on energy requested: 1.00D-06 25536 Convergence on density requested: 1.00D-05 25537 Convergence on gradient requested: 5.00D-04 25538 25539 XC Information 25540 -------------- 25541 Slater Exchange Functional 1.000 local 25542 VWN V Correlation Functional 1.000 local 25543 25544 Grid Information 25545 ---------------- 25546 Grid used for XC integration: medium 25547 Radial quadrature: Mura-Knowles 25548 Angular quadrature: Lebedev. 25549 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 25550 --- ---------- --------- --------- --------- 25551 Ne 0.50 49 3.0 434 25552 Grid pruning is: on 25553 Number of quadrature shells: 49 25554 Spatial weights used: Erf1 25555 25556 Convergence Information 25557 ----------------------- 25558 Convergence aids based upon iterative change in 25559 total energy or number of iterations. 25560 Levelshifting, if invoked, occurs when the 25561 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 25562 DIIS, if invoked, will attempt to extrapolate 25563 using up to (NFOCK): 10 stored Fock matrices. 25564 25565 Damping( 0%) Levelshifting(0.5) DIIS 25566 --------------- ------------------- --------------- 25567 dE on: start ASAP start 25568 dE off: 2 iters 30 iters 30 iters 25569 25570 25571 Screening Tolerance Information 25572 ------------------------------- 25573 Density screening/tol_rho: 1.00D-10 25574 AO Gaussian exp screening on grid/accAOfunc: 14 25575 CD Gaussian exp screening on grid/accCDfunc: 20 25576 XC Gaussian exp screening on grid/accXCfunc: 20 25577 Schwarz screening/accCoul: 1.00D-08 25578 25579 ================================== 25580 === Current Density Functional === 25581 ================================== 25582 25583 0.61441290 Hartree-Fock Exchange 25584 1.00000000 DLDF (K Pernal, R Podeszwa, K Patkowski, K Szalewicz, Phys.Rev.Lett. 103, 263201 (2009) doi:10.1103/PhysRevLett.103.263201) 25585 25586 Superposition of Atomic Density Guess 25587 ------------------------------------- 25588 25589 Sum of atomic energies: -128.50462544 25590 25591 Non-variational initial energy 25592 ------------------------------ 25593 25594 Total energy = -128.504625 25595 1-e energy = -182.542959 25596 2-e energy = 54.038334 25597 HOMO = -0.852610 25598 LUMO = 1.078259 25599 25600 Time after variat. SCF: 12.9 25601 Time prior to 1st pass: 12.9 25602 25603 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 25604 Record size in doubles = 12289 No. of grid_pts per rec = 3070 25605 Max. records in memory = 3 Max. recs in file = 253312716 25606 25607 25608 Memory utilization after 1st SCF pass: 25609 Heap Space remaining (MW): 13.07 13069003 25610 Stack Space remaining (MW): 13.11 13107024 25611 25612 convergence iter energy DeltaE RMS-Dens Diis-err time 25613 ---------------- ----- ----------------- --------- --------- --------- ------ 25614 d= 0,ls=0.0,diis 1 -129.5041390908 -1.30D+02 2.13D-03 3.74D-03 13.0 25615 d= 0,ls=0.0,diis 2 -129.5042500929 -1.11D-04 4.43D-04 8.96D-05 13.0 25616 d= 0,ls=0.0,diis 3 -129.5042537260 -3.63D-06 1.62D-04 4.54D-05 13.0 25617 d= 0,ls=0.0,diis 4 -129.5042568772 -3.15D-06 1.32D-06 3.65D-09 13.0 25618 d= 0,ls=0.0,diis 5 -129.5042568774 -2.13D-10 2.77D-08 8.05D-13 13.1 25619 25620 25621 Total DFT energy = -129.504256877415 25622 One electron energy = -182.580273668843 25623 Coulomb energy = 66.145727233585 25624 Exchange-Corr. energy = -13.069710442157 25625 Nuclear repulsion energy = 0.000000000000 25626 25627 Numeric. integr. density = 9.999999394103 25628 25629 Total iterative time = 0.1s 25630 25631 25632 25633 DFT Final Molecular Orbital Analysis 25634 ------------------------------------ 25635 25636 Vector 1 Occ=2.000000D+00 E=-3.190754D+01 25637 MO Center= -5.8D-18, -9.3D-18, -8.3D-19, r^2= 9.5D-03 25638 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25639 ----- ------------ --------------- ----- ------------ --------------- 25640 1 1.000381 1 Ne s 25641 25642 Vector 2 Occ=2.000000D+00 E=-1.713056D+00 25643 MO Center= 6.7D-17, 3.1D-17, -9.1D-18, r^2= 2.7D-01 25644 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25645 ----- ------------ --------------- ----- ------------ --------------- 25646 2 0.577033 1 Ne s 3 0.506706 1 Ne s 25647 1 -0.258365 1 Ne s 25648 25649 Vector 3 Occ=2.000000D+00 E=-7.361980D-01 25650 MO Center= -3.8D-18, 2.4D-17, -1.1D-16, r^2= 3.5D-01 25651 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25652 ----- ------------ --------------- ----- ------------ --------------- 25653 5 0.682273 1 Ne py 4 -0.398438 1 Ne px 25654 8 0.276183 1 Ne py 6 -0.164533 1 Ne pz 25655 7 -0.161287 1 Ne px 25656 25657 Vector 4 Occ=2.000000D+00 E=-7.361980D-01 25658 MO Center= -2.5D-17, -3.1D-17, 5.8D-17, r^2= 3.5D-01 25659 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25660 ----- ------------ --------------- ----- ------------ --------------- 25661 6 0.616291 1 Ne pz 4 -0.500813 1 Ne px 25662 9 0.249473 1 Ne pz 7 -0.202728 1 Ne px 25663 25664 Vector 5 Occ=2.000000D+00 E=-7.361980D-01 25665 MO Center= -3.2D-17, 2.7D-17, 1.1D-17, r^2= 3.5D-01 25666 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25667 ----- ------------ --------------- ----- ------------ --------------- 25668 6 0.494404 1 Ne pz 4 0.491685 1 Ne px 25669 5 0.406364 1 Ne py 9 0.200133 1 Ne pz 25670 7 0.199033 1 Ne px 8 0.164495 1 Ne py 25671 25672 Vector 6 Occ=0.000000D+00 E= 9.130872D-01 25673 MO Center= 1.0D-16, 1.6D-16, -2.1D-16, r^2= 1.1D+00 25674 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25675 ----- ------------ --------------- ----- ------------ --------------- 25676 9 0.967973 1 Ne pz 6 -0.705033 1 Ne pz 25677 8 -0.414688 1 Ne py 5 0.302042 1 Ne py 25678 7 -0.225889 1 Ne px 4 0.164529 1 Ne px 25679 25680 Vector 7 Occ=0.000000D+00 E= 9.130872D-01 25681 MO Center= -1.2D-16, -2.9D-16, -1.4D-16, r^2= 1.1D+00 25682 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25683 ----- ------------ --------------- ----- ------------ --------------- 25684 8 0.912031 1 Ne py 5 -0.664287 1 Ne py 25685 9 0.467862 1 Ne pz 6 -0.340772 1 Ne pz 25686 7 0.330559 1 Ne px 4 -0.240766 1 Ne px 25687 25688 Vector 8 Occ=0.000000D+00 E= 9.130872D-01 25689 MO Center= -3.8D-16, 1.6D-16, 4.3D-18, r^2= 1.1D+00 25690 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25691 ----- ------------ --------------- ----- ------------ --------------- 25692 7 0.999835 1 Ne px 4 -0.728239 1 Ne px 25693 8 -0.395219 1 Ne py 5 0.287862 1 Ne py 25694 25695 Vector 9 Occ=0.000000D+00 E= 1.175749D+00 25696 MO Center= 4.2D-16, 2.8D-17, 4.1D-16, r^2= 9.4D-01 25697 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25698 ----- ------------ --------------- ----- ------------ --------------- 25699 3 2.663531 1 Ne s 2 -1.469088 1 Ne s 25700 10 -0.566935 1 Ne dxx 13 -0.566935 1 Ne dyy 25701 15 -0.566935 1 Ne dzz 25702 25703 Vector 10 Occ=0.000000D+00 E= 2.807585D+00 25704 MO Center= -1.4D-16, 7.3D-17, 5.1D-17, r^2= 4.1D-01 25705 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25706 ----- ------------ --------------- ----- ------------ --------------- 25707 10 0.839891 1 Ne dxx 13 -0.750544 1 Ne dyy 25708 12 -0.501784 1 Ne dxz 11 0.382796 1 Ne dxy 25709 14 -0.219652 1 Ne dyz 25710 25711 Vector 11 Occ=0.000000D+00 E= 2.807585D+00 25712 MO Center= -7.3D-18, -4.7D-17, -3.4D-17, r^2= 4.1D-01 25713 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25714 ----- ------------ --------------- ----- ------------ --------------- 25715 14 1.484895 1 Ne dyz 11 0.676988 1 Ne dxy 25716 12 -0.563102 1 Ne dxz 25717 25718 Vector 12 Occ=0.000000D+00 E= 2.807585D+00 25719 MO Center= -7.9D-17, 7.7D-17, 2.6D-18, r^2= 4.1D-01 25720 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25721 ----- ------------ --------------- ----- ------------ --------------- 25722 11 0.853782 1 Ne dxy 15 0.834692 1 Ne dzz 25723 10 -0.438531 1 Ne dxx 13 -0.396161 1 Ne dyy 25724 14 -0.356947 1 Ne dyz 12 0.227414 1 Ne dxz 25725 25726 Vector 13 Occ=0.000000D+00 E= 2.807585D+00 25727 MO Center= -2.1D-16, -2.0D-16, 2.4D-17, r^2= 4.1D-01 25728 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25729 ----- ------------ --------------- ----- ------------ --------------- 25730 12 1.143634 1 Ne dxz 14 0.782461 1 Ne dyz 25731 11 -0.668148 1 Ne dxy 13 -0.459070 1 Ne dyy 25732 15 0.246843 1 Ne dzz 10 0.212227 1 Ne dxx 25733 25734 Vector 14 Occ=0.000000D+00 E= 2.807585D+00 25735 MO Center= 1.9D-17, -1.7D-17, -4.3D-17, r^2= 4.1D-01 25736 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25737 ----- ------------ --------------- ----- ------------ --------------- 25738 11 1.104440 1 Ne dxy 12 1.035139 1 Ne dxz 25739 15 -0.483206 1 Ne dzz 13 0.257792 1 Ne dyy 25740 10 0.225414 1 Ne dxx 25741 25742 Vector 15 Occ=0.000000D+00 E= 5.014772D+00 25743 MO Center= 2.0D-17, -6.6D-18, -4.3D-18, r^2= 5.5D-01 25744 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25745 ----- ------------ --------------- ----- ------------ --------------- 25746 3 2.612364 1 Ne s 10 -1.408234 1 Ne dxx 25747 13 -1.408234 1 Ne dyy 15 -1.408234 1 Ne dzz 25748 1 -0.437708 1 Ne s 2 0.414278 1 Ne s 25749 25750 25751 Task times cpu: 0.2s wall: 0.2s 25752 25753 25754 NWChem Input Module 25755 ------------------- 25756 25757 25758 25759 NWChem DFT Module 25760 ----------------- 25761 25762 25763 25764 25765 Summary of "ao basis" -> "ao basis" (cartesian) 25766 ------------------------------------------------------------------------------ 25767 Tag Description Shells Functions and Types 25768 ---------------- ------------------------------ ------ --------------------- 25769 Ne user specified 6 15 3s2p1d 25770 25771 25772 Caching 1-el integrals 25773 25774 General Information 25775 ------------------- 25776 SCF calculation type: DFT 25777 Wavefunction type: closed shell. 25778 No. of atoms : 1 25779 No. of electrons : 10 25780 Alpha electrons : 5 25781 Beta electrons : 5 25782 Charge : 0 25783 Spin multiplicity: 1 25784 Use of symmetry is: off; symmetry adaption is: off 25785 Maximum number of iterations: 30 25786 AO basis - number of functions: 15 25787 number of shells: 6 25788 Convergence on energy requested: 1.00D-06 25789 Convergence on density requested: 1.00D-05 25790 Convergence on gradient requested: 5.00D-04 25791 25792 XC Information 25793 -------------- 25794 Slater Exchange Functional 1.000 local 25795 VWN V Correlation Functional 1.000 local 25796 25797 Grid Information 25798 ---------------- 25799 Grid used for XC integration: medium 25800 Radial quadrature: Mura-Knowles 25801 Angular quadrature: Lebedev. 25802 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 25803 --- ---------- --------- --------- --------- 25804 Ne 0.50 49 3.0 434 25805 Grid pruning is: on 25806 Number of quadrature shells: 49 25807 Spatial weights used: Erf1 25808 25809 Convergence Information 25810 ----------------------- 25811 Convergence aids based upon iterative change in 25812 total energy or number of iterations. 25813 Levelshifting, if invoked, occurs when the 25814 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 25815 DIIS, if invoked, will attempt to extrapolate 25816 using up to (NFOCK): 10 stored Fock matrices. 25817 25818 Damping( 0%) Levelshifting(0.5) DIIS 25819 --------------- ------------------- --------------- 25820 dE on: start ASAP start 25821 dE off: 2 iters 30 iters 30 iters 25822 25823 25824 Screening Tolerance Information 25825 ------------------------------- 25826 Density screening/tol_rho: 1.00D-10 25827 AO Gaussian exp screening on grid/accAOfunc: 14 25828 CD Gaussian exp screening on grid/accCDfunc: 20 25829 XC Gaussian exp screening on grid/accXCfunc: 20 25830 Schwarz screening/accCoul: 1.00D-08 25831 25832 ================================== 25833 === Current Density Functional === 25834 ================================== 25835 25836 1.00000000 FT97 (M Filatov, W Thiel, Mol.Phys. 91, 847 (1997) doi:10.1080/002689797170950) 25837 25838 Superposition of Atomic Density Guess 25839 ------------------------------------- 25840 25841 Sum of atomic energies: -128.50462544 25842 25843 Non-variational initial energy 25844 ------------------------------ 25845 25846 Total energy = -128.504625 25847 1-e energy = -182.542959 25848 2-e energy = 54.038334 25849 HOMO = -0.852610 25850 LUMO = 1.078259 25851 25852 Time after variat. SCF: 13.1 25853 Time prior to 1st pass: 13.1 25854 25855 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 25856 Record size in doubles = 12289 No. of grid_pts per rec = 3070 25857 Max. records in memory = 3 Max. recs in file = 253312716 25858 25859 25860 Memory utilization after 1st SCF pass: 25861 Heap Space remaining (MW): 13.07 13069003 25862 Stack Space remaining (MW): 13.11 13107024 25863 25864 convergence iter energy DeltaE RMS-Dens Diis-err time 25865 ---------------- ----- ----------------- --------- --------- --------- ------ 25866 d= 0,ls=0.0,diis 1 -128.8877958966 -1.29D+02 7.13D-03 5.76D-02 13.1 25867 d= 0,ls=0.0,diis 2 -128.8881734203 -3.78D-04 4.40D-03 1.06D-02 13.2 25868 d= 0,ls=0.0,diis 3 -128.8885266487 -3.53D-04 1.87D-03 5.52D-03 13.2 25869 d= 0,ls=0.0,diis 4 -128.8889235055 -3.97D-04 7.15D-06 7.93D-08 13.2 25870 d= 0,ls=0.0,diis 5 -128.8889235113 -5.75D-09 1.32D-07 2.85D-11 13.2 25871 25872 25873 Total DFT energy = -128.888923511302 25874 One electron energy = -182.356485527624 25875 Coulomb energy = 65.884495132128 25876 Exchange-Corr. energy = -12.416933115806 25877 Nuclear repulsion energy = 0.000000000000 25878 25879 Numeric. integr. density = 9.999999374056 25880 25881 Total iterative time = 0.1s 25882 25883 25884 25885 DFT Final Molecular Orbital Analysis 25886 ------------------------------------ 25887 25888 Vector 1 Occ=2.000000D+00 E=-3.049867D+01 25889 MO Center= 1.8D-18, 4.6D-18, 8.9D-19, r^2= 9.5D-03 25890 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25891 ----- ------------ --------------- ----- ------------ --------------- 25892 1 0.999420 1 Ne s 25893 25894 Vector 2 Occ=2.000000D+00 E=-1.327400D+00 25895 MO Center= 2.1D-17, -7.5D-17, -1.7D-17, r^2= 2.7D-01 25896 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25897 ----- ------------ --------------- ----- ------------ --------------- 25898 2 0.568114 1 Ne s 3 0.523919 1 Ne s 25899 1 -0.259362 1 Ne s 25900 25901 Vector 3 Occ=2.000000D+00 E=-4.772670D-01 25902 MO Center= 2.5D-17, 8.4D-17, 1.8D-17, r^2= 3.5D-01 25903 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25904 ----- ------------ --------------- ----- ------------ --------------- 25905 5 0.793975 1 Ne py 8 0.328255 1 Ne py 25906 25907 Vector 4 Occ=2.000000D+00 E=-4.772670D-01 25908 MO Center= 4.1D-17, -1.4D-17, 3.9D-17, r^2= 3.5D-01 25909 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25910 ----- ------------ --------------- ----- ------------ --------------- 25911 6 0.706185 1 Ne pz 4 0.381951 1 Ne px 25912 9 0.291960 1 Ne pz 7 0.157911 1 Ne px 25913 25914 Vector 5 Occ=2.000000D+00 E=-4.772670D-01 25915 MO Center= 4.9D-17, -1.7D-17, 1.4D-17, r^2= 3.5D-01 25916 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25917 ----- ------------ --------------- ----- ------------ --------------- 25918 4 0.700088 1 Ne px 6 -0.375116 1 Ne pz 25919 7 0.289439 1 Ne px 9 -0.155085 1 Ne pz 25920 25921 Vector 6 Occ=0.000000D+00 E= 8.025320D-01 25922 MO Center= 2.8D-17, -3.9D-16, -1.3D-16, r^2= 1.1D+00 25923 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25924 ----- ------------ --------------- ----- ------------ --------------- 25925 8 1.004739 1 Ne py 5 -0.736666 1 Ne py 25926 9 0.382731 1 Ne pz 6 -0.280615 1 Ne pz 25927 25928 Vector 7 Occ=0.000000D+00 E= 8.025320D-01 25929 MO Center= -6.5D-16, 3.7D-17, -6.6D-17, r^2= 1.1D+00 25930 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25931 ----- ------------ --------------- ----- ------------ --------------- 25932 7 1.073200 1 Ne px 4 -0.786862 1 Ne px 25933 25934 Vector 8 Occ=0.000000D+00 E= 8.025320D-01 25935 MO Center= -1.3D-16, -3.2D-16, 7.1D-16, r^2= 1.1D+00 25936 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25937 ----- ------------ --------------- ----- ------------ --------------- 25938 9 1.002639 1 Ne pz 6 -0.735127 1 Ne pz 25939 8 -0.383314 1 Ne py 5 0.281043 1 Ne py 25940 25941 Vector 9 Occ=0.000000D+00 E= 1.059132D+00 25942 MO Center= 5.9D-16, 6.2D-16, -4.8D-16, r^2= 9.2D-01 25943 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25944 ----- ------------ --------------- ----- ------------ --------------- 25945 3 2.593940 1 Ne s 2 -1.482536 1 Ne s 25946 10 -0.531423 1 Ne dxx 13 -0.531423 1 Ne dyy 25947 15 -0.531423 1 Ne dzz 25948 25949 Vector 10 Occ=0.000000D+00 E= 2.595041D+00 25950 MO Center= 2.1D-16, -1.5D-16, 1.8D-16, r^2= 4.1D-01 25951 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25952 ----- ------------ --------------- ----- ------------ --------------- 25953 12 1.267716 1 Ne dxz 14 -1.139567 1 Ne dyz 25954 11 -0.247802 1 Ne dxy 25955 25956 Vector 11 Occ=0.000000D+00 E= 2.595041D+00 25957 MO Center= 2.6D-17, -5.6D-17, -1.4D-17, r^2= 4.1D-01 25958 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25959 ----- ------------ --------------- ----- ------------ --------------- 25960 11 1.692058 1 Ne dxy 12 0.304854 1 Ne dxz 25961 25962 Vector 12 Occ=0.000000D+00 E= 2.595041D+00 25963 MO Center= 6.0D-17, 1.7D-16, -2.5D-16, r^2= 4.1D-01 25964 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25965 ----- ------------ --------------- ----- ------------ --------------- 25966 14 1.287039 1 Ne dyz 12 1.060957 1 Ne dxz 25967 13 -0.211662 1 Ne dyy 10 0.206928 1 Ne dxx 25968 11 -0.206439 1 Ne dxy 25969 25970 Vector 13 Occ=0.000000D+00 E= 2.595041D+00 25971 MO Center= -7.5D-17, 9.9D-17, -3.0D-18, r^2= 4.1D-01 25972 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25973 ----- ------------ --------------- ----- ------------ --------------- 25974 13 0.952547 1 Ne dyy 10 -0.620330 1 Ne dxx 25975 12 0.401911 1 Ne dxz 15 -0.332217 1 Ne dzz 25976 14 0.182643 1 Ne dyz 25977 25978 Vector 14 Occ=0.000000D+00 E= 2.595041D+00 25979 MO Center= 7.8D-17, 3.6D-17, 5.2D-17, r^2= 4.1D-01 25980 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25981 ----- ------------ --------------- ----- ------------ --------------- 25982 15 0.937469 1 Ne dzz 10 -0.745618 1 Ne dxx 25983 13 -0.191850 1 Ne dyy 11 0.181259 1 Ne dxy 25984 25985 Vector 15 Occ=0.000000D+00 E= 4.759489D+00 25986 MO Center= 5.8D-18, 2.6D-17, -1.9D-17, r^2= 5.7D-01 25987 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25988 ----- ------------ --------------- ----- ------------ --------------- 25989 3 2.678175 1 Ne s 10 -1.422032 1 Ne dxx 25990 13 -1.422032 1 Ne dyy 15 -1.422032 1 Ne dzz 25991 1 -0.439188 1 Ne s 2 0.376991 1 Ne s 25992 25993 25994 Task times cpu: 0.2s wall: 0.2s 25995 25996 25997 NWChem Input Module 25998 ------------------- 25999 26000 26001 26002 NWChem DFT Module 26003 ----------------- 26004 26005 26006 26007 26008 Summary of "ao basis" -> "ao basis" (cartesian) 26009 ------------------------------------------------------------------------------ 26010 Tag Description Shells Functions and Types 26011 ---------------- ------------------------------ ------ --------------------- 26012 Ne user specified 6 15 3s2p1d 26013 26014 26015 Caching 1-el integrals 26016 26017 General Information 26018 ------------------- 26019 SCF calculation type: DFT 26020 Wavefunction type: closed shell. 26021 No. of atoms : 1 26022 No. of electrons : 10 26023 Alpha electrons : 5 26024 Beta electrons : 5 26025 Charge : 0 26026 Spin multiplicity: 1 26027 Use of symmetry is: off; symmetry adaption is: off 26028 Maximum number of iterations: 30 26029 AO basis - number of functions: 15 26030 number of shells: 6 26031 Convergence on energy requested: 1.00D-06 26032 Convergence on density requested: 1.00D-05 26033 Convergence on gradient requested: 5.00D-04 26034 26035 XC Information 26036 -------------- 26037 Slater Exchange Functional 1.000 local 26038 VWN V Correlation Functional 1.000 local 26039 26040 Grid Information 26041 ---------------- 26042 Grid used for XC integration: medium 26043 Radial quadrature: Mura-Knowles 26044 Angular quadrature: Lebedev. 26045 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 26046 --- ---------- --------- --------- --------- 26047 Ne 0.50 49 3.0 434 26048 Grid pruning is: on 26049 Number of quadrature shells: 49 26050 Spatial weights used: Erf1 26051 26052 Convergence Information 26053 ----------------------- 26054 Convergence aids based upon iterative change in 26055 total energy or number of iterations. 26056 Levelshifting, if invoked, occurs when the 26057 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 26058 DIIS, if invoked, will attempt to extrapolate 26059 using up to (NFOCK): 10 stored Fock matrices. 26060 26061 Damping( 0%) Levelshifting(0.5) DIIS 26062 --------------- ------------------- --------------- 26063 dE on: start ASAP start 26064 dE off: 2 iters 30 iters 30 iters 26065 26066 26067 Screening Tolerance Information 26068 ------------------------------- 26069 Density screening/tol_rho: 1.00D-10 26070 AO Gaussian exp screening on grid/accAOfunc: 14 26071 CD Gaussian exp screening on grid/accCDfunc: 20 26072 XC Gaussian exp screening on grid/accXCfunc: 20 26073 Schwarz screening/accCoul: 1.00D-08 26074 26075 ================================== 26076 === Current Density Functional === 26077 ================================== 26078 26079 1.00000000 HCTH (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) 26080 26081 Superposition of Atomic Density Guess 26082 ------------------------------------- 26083 26084 Sum of atomic energies: -128.50462544 26085 26086 Non-variational initial energy 26087 ------------------------------ 26088 26089 Total energy = -128.504625 26090 1-e energy = -182.542959 26091 2-e energy = 54.038334 26092 HOMO = -0.852610 26093 LUMO = 1.078259 26094 26095 Time after variat. SCF: 13.3 26096 Time prior to 1st pass: 13.3 26097 26098 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 26099 Record size in doubles = 12289 No. of grid_pts per rec = 3070 26100 Max. records in memory = 3 Max. recs in file = 253312716 26101 26102 26103 Memory utilization after 1st SCF pass: 26104 Heap Space remaining (MW): 13.07 13069003 26105 Stack Space remaining (MW): 13.11 13107024 26106 26107 convergence iter energy DeltaE RMS-Dens Diis-err time 26108 ---------------- ----- ----------------- --------- --------- --------- ------ 26109 d= 0,ls=0.0,diis 1 -128.9261932764 -1.29D+02 2.56D-03 6.81D-02 13.3 26110 d= 0,ls=0.0,diis 2 -128.9267701792 -5.77D-04 3.49D-04 4.01D-05 13.3 26111 d= 0,ls=0.0,diis 3 -128.9267690528 1.13D-06 1.83D-04 5.34D-05 13.4 26112 d= 0,ls=0.0,diis 4 -128.9267729303 -3.88D-06 1.78D-06 4.62D-09 13.4 26113 d= 0,ls=0.0,diis 5 -128.9267729306 -3.46D-10 3.97D-09 2.42D-14 13.4 26114 26115 26116 Total DFT energy = -128.926772930605 26117 One electron energy = -182.562005361761 26118 Coulomb energy = 66.119238497578 26119 Exchange-Corr. energy = -12.484006066423 26120 Nuclear repulsion energy = 0.000000000000 26121 26122 Numeric. integr. density = 9.999999395912 26123 26124 Total iterative time = 0.1s 26125 26126 26127 26128 DFT Final Molecular Orbital Analysis 26129 ------------------------------------ 26130 26131 Vector 1 Occ=2.000000D+00 E=-3.046374D+01 26132 MO Center= 2.7D-18, 4.1D-18, -1.8D-19, r^2= 9.5D-03 26133 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26134 ----- ------------ --------------- ----- ------------ --------------- 26135 1 0.999114 1 Ne s 26136 26137 Vector 2 Occ=2.000000D+00 E=-1.340723D+00 26138 MO Center= 1.1D-17, 4.8D-18, -2.0D-17, r^2= 2.7D-01 26139 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26140 ----- ------------ --------------- ----- ------------ --------------- 26141 2 0.573577 1 Ne s 3 0.509566 1 Ne s 26142 1 -0.259152 1 Ne s 26143 26144 Vector 3 Occ=2.000000D+00 E=-4.901582D-01 26145 MO Center= 1.3D-17, -1.8D-17, 1.5D-18, r^2= 3.5D-01 26146 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26147 ----- ------------ --------------- ----- ------------ --------------- 26148 4 0.570668 1 Ne px 6 0.570123 1 Ne pz 26149 7 0.230554 1 Ne px 9 0.230334 1 Ne pz 26150 26151 Vector 4 Occ=2.000000D+00 E=-4.901582D-01 26152 MO Center= -2.8D-17, 1.8D-17, 6.6D-18, r^2= 3.5D-01 26153 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26154 ----- ------------ --------------- ----- ------------ --------------- 26155 5 0.761053 1 Ne py 8 0.307471 1 Ne py 26156 6 -0.212420 1 Ne pz 4 0.166059 1 Ne px 26157 26158 Vector 5 Occ=2.000000D+00 E=-4.901582D-01 26159 MO Center= -6.3D-17, 2.4D-17, -7.3D-18, r^2= 3.5D-01 26160 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26161 ----- ------------ --------------- ----- ------------ --------------- 26162 4 0.546500 1 Ne px 6 -0.530789 1 Ne pz 26163 5 -0.267395 1 Ne py 7 0.220790 1 Ne px 26164 9 -0.214443 1 Ne pz 26165 26166 Vector 6 Occ=0.000000D+00 E= 7.934275D-01 26167 MO Center= 1.4D-15, 2.6D-16, -7.4D-16, r^2= 1.1D+00 26168 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26169 ----- ------------ --------------- ----- ------------ --------------- 26170 7 0.934212 1 Ne px 4 -0.680028 1 Ne px 26171 9 -0.501481 1 Ne pz 6 0.365036 1 Ne pz 26172 8 0.189871 1 Ne py 26173 26174 Vector 7 Occ=0.000000D+00 E= 7.934275D-01 26175 MO Center= 2.9D-17, -1.0D-16, -6.5D-17, r^2= 1.1D+00 26176 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26177 ----- ------------ --------------- ----- ------------ --------------- 26178 8 0.954931 1 Ne py 5 -0.695109 1 Ne py 26179 9 0.493345 1 Ne pz 6 -0.359114 1 Ne pz 26180 26181 Vector 8 Occ=0.000000D+00 E= 7.934275D-01 26182 MO Center= 3.2D-16, -2.6D-16, 4.8D-16, r^2= 1.1D+00 26183 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26184 ----- ------------ --------------- ----- ------------ --------------- 26185 9 0.815729 1 Ne pz 6 -0.593782 1 Ne pz 26186 7 0.531535 1 Ne px 8 -0.460807 1 Ne py 26187 4 -0.386913 1 Ne px 5 0.335429 1 Ne py 26188 26189 Vector 9 Occ=0.000000D+00 E= 1.058326D+00 26190 MO Center= -1.6D-15, -6.6D-17, 2.0D-16, r^2= 9.2D-01 26191 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26192 ----- ------------ --------------- ----- ------------ --------------- 26193 3 2.609406 1 Ne s 2 -1.478313 1 Ne s 26194 10 -0.538516 1 Ne dxx 13 -0.538516 1 Ne dyy 26195 15 -0.538516 1 Ne dzz 26196 26197 Vector 10 Occ=0.000000D+00 E= 2.583319D+00 26198 MO Center= 1.4D-16, -2.0D-16, 7.9D-17, r^2= 4.1D-01 26199 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26200 ----- ------------ --------------- ----- ------------ --------------- 26201 14 1.430717 1 Ne dyz 11 0.852840 1 Ne dxy 26202 12 -0.471858 1 Ne dxz 26203 26204 Vector 11 Occ=0.000000D+00 E= 2.583319D+00 26205 MO Center= -1.5D-16, -5.0D-17, 1.8D-16, r^2= 4.1D-01 26206 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26207 ----- ------------ --------------- ----- ------------ --------------- 26208 12 1.316449 1 Ne dxz 14 0.860711 1 Ne dyz 26209 11 -0.720670 1 Ne dxy 26210 26211 Vector 12 Occ=0.000000D+00 E= 2.583319D+00 26212 MO Center= 1.6D-17, 2.5D-16, 1.5D-18, r^2= 4.1D-01 26213 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26214 ----- ------------ --------------- ----- ------------ --------------- 26215 13 0.808542 1 Ne dyy 11 0.706034 1 Ne dxy 26216 10 -0.631007 1 Ne dxx 12 0.503890 1 Ne dxz 26217 14 -0.284166 1 Ne dyz 15 -0.177535 1 Ne dzz 26218 26219 Vector 13 Occ=0.000000D+00 E= 2.583319D+00 26220 MO Center= -1.3D-16, 1.0D-16, 5.1D-17, r^2= 4.1D-01 26221 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26222 ----- ------------ --------------- ----- ------------ --------------- 26223 11 1.072277 1 Ne dxy 12 0.858876 1 Ne dxz 26224 10 0.566997 1 Ne dxx 13 -0.388955 1 Ne dyy 26225 14 -0.321891 1 Ne dyz 15 -0.178042 1 Ne dzz 26226 26227 Vector 14 Occ=0.000000D+00 E= 2.583319D+00 26228 MO Center= -8.2D-17, 5.1D-17, -4.7D-17, r^2= 4.1D-01 26229 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26230 ----- ------------ --------------- ----- ------------ --------------- 26231 15 0.967305 1 Ne dzz 10 -0.526451 1 Ne dxx 26232 13 -0.440854 1 Ne dyy 11 0.324092 1 Ne dxy 26233 12 0.229651 1 Ne dxz 14 -0.166920 1 Ne dyz 26234 26235 Vector 15 Occ=0.000000D+00 E= 4.743486D+00 26236 MO Center= -2.8D-17, -1.6D-17, -2.3D-18, r^2= 5.6D-01 26237 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26238 ----- ------------ --------------- ----- ------------ --------------- 26239 3 2.665896 1 Ne s 10 -1.419351 1 Ne dxx 26240 13 -1.419351 1 Ne dyy 15 -1.419351 1 Ne dzz 26241 1 -0.440073 1 Ne s 2 0.385207 1 Ne s 26242 26243 26244 Task times cpu: 0.2s wall: 0.2s 26245 26246 26247 NWChem Input Module 26248 ------------------- 26249 26250 26251 26252 NWChem DFT Module 26253 ----------------- 26254 26255 26256 26257 26258 Summary of "ao basis" -> "ao basis" (cartesian) 26259 ------------------------------------------------------------------------------ 26260 Tag Description Shells Functions and Types 26261 ---------------- ------------------------------ ------ --------------------- 26262 Ne user specified 6 15 3s2p1d 26263 26264 26265 Caching 1-el integrals 26266 26267 General Information 26268 ------------------- 26269 SCF calculation type: DFT 26270 Wavefunction type: closed shell. 26271 No. of atoms : 1 26272 No. of electrons : 10 26273 Alpha electrons : 5 26274 Beta electrons : 5 26275 Charge : 0 26276 Spin multiplicity: 1 26277 Use of symmetry is: off; symmetry adaption is: off 26278 Maximum number of iterations: 30 26279 AO basis - number of functions: 15 26280 number of shells: 6 26281 Convergence on energy requested: 1.00D-06 26282 Convergence on density requested: 1.00D-05 26283 Convergence on gradient requested: 5.00D-04 26284 26285 XC Information 26286 -------------- 26287 Slater Exchange Functional 1.000 local 26288 VWN V Correlation Functional 1.000 local 26289 26290 Grid Information 26291 ---------------- 26292 Grid used for XC integration: medium 26293 Radial quadrature: Mura-Knowles 26294 Angular quadrature: Lebedev. 26295 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 26296 --- ---------- --------- --------- --------- 26297 Ne 0.50 49 3.0 434 26298 Grid pruning is: on 26299 Number of quadrature shells: 49 26300 Spatial weights used: Erf1 26301 26302 Convergence Information 26303 ----------------------- 26304 Convergence aids based upon iterative change in 26305 total energy or number of iterations. 26306 Levelshifting, if invoked, occurs when the 26307 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 26308 DIIS, if invoked, will attempt to extrapolate 26309 using up to (NFOCK): 10 stored Fock matrices. 26310 26311 Damping( 0%) Levelshifting(0.5) DIIS 26312 --------------- ------------------- --------------- 26313 dE on: start ASAP start 26314 dE off: 2 iters 30 iters 30 iters 26315 26316 26317 Screening Tolerance Information 26318 ------------------------------- 26319 Density screening/tol_rho: 1.00D-10 26320 AO Gaussian exp screening on grid/accAOfunc: 14 26321 CD Gaussian exp screening on grid/accCDfunc: 20 26322 XC Gaussian exp screening on grid/accXCfunc: 20 26323 Schwarz screening/accCoul: 1.00D-08 26324 26325 ================================== 26326 === Current Density Functional === 26327 ================================== 26328 26329 1.00000000 HCTH120 (AD Boese, NL Doltsinis, NC Handy, M Sprik, J.Chem.Phys. 112, 1670 (2000) doi:10.1063/1.480732) 26330 26331 Superposition of Atomic Density Guess 26332 ------------------------------------- 26333 26334 Sum of atomic energies: -128.50462544 26335 26336 Non-variational initial energy 26337 ------------------------------ 26338 26339 Total energy = -128.504625 26340 1-e energy = -182.542959 26341 2-e energy = 54.038334 26342 HOMO = -0.852610 26343 LUMO = 1.078259 26344 26345 Time after variat. SCF: 13.4 26346 Time prior to 1st pass: 13.4 26347 26348 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 26349 Record size in doubles = 12289 No. of grid_pts per rec = 3070 26350 Max. records in memory = 3 Max. recs in file = 253312716 26351 26352 26353 Memory utilization after 1st SCF pass: 26354 Heap Space remaining (MW): 13.07 13069003 26355 Stack Space remaining (MW): 13.11 13107024 26356 26357 convergence iter energy DeltaE RMS-Dens Diis-err time 26358 ---------------- ----- ----------------- --------- --------- --------- ------ 26359 d= 0,ls=0.0,diis 1 -128.9297262184 -1.29D+02 2.92D-03 7.38D-02 13.5 26360 d= 0,ls=0.0,diis 2 -128.9303565787 -6.30D-04 4.41D-04 8.04D-05 13.5 26361 d= 0,ls=0.0,diis 3 -128.9303544387 2.14D-06 2.50D-04 9.45D-05 13.5 26362 d= 0,ls=0.0,diis 4 -128.9303612738 -6.84D-06 4.66D-06 3.26D-08 13.5 26363 d= 0,ls=0.0,diis 5 -128.9303612762 -2.41D-09 8.75D-09 1.19D-13 13.6 26364 26365 26366 Total DFT energy = -128.930361276193 26367 One electron energy = -182.535138271503 26368 Coulomb energy = 66.088250507651 26369 Exchange-Corr. energy = -12.483473512341 26370 Nuclear repulsion energy = 0.000000000000 26371 26372 Numeric. integr. density = 9.999999392798 26373 26374 Total iterative time = 0.1s 26375 26376 26377 26378 DFT Final Molecular Orbital Analysis 26379 ------------------------------------ 26380 26381 Vector 1 Occ=2.000000D+00 E=-3.046609D+01 26382 MO Center= -2.1D-19, 2.5D-18, -2.3D-18, r^2= 9.5D-03 26383 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26384 ----- ------------ --------------- ----- ------------ --------------- 26385 1 0.999055 1 Ne s 26386 26387 Vector 2 Occ=2.000000D+00 E=-1.343043D+00 26388 MO Center= 5.3D-17, -3.7D-17, 9.1D-17, r^2= 2.7D-01 26389 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26390 ----- ------------ --------------- ----- ------------ --------------- 26391 2 0.573243 1 Ne s 3 0.511359 1 Ne s 26392 1 -0.259379 1 Ne s 26393 26394 Vector 3 Occ=2.000000D+00 E=-4.945459D-01 26395 MO Center= 6.8D-17, 3.4D-18, 4.9D-17, r^2= 3.5D-01 26396 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26397 ----- ------------ --------------- ----- ------------ --------------- 26398 5 0.787867 1 Ne py 8 0.319365 1 Ne py 26399 6 -0.172551 1 Ne pz 26400 26401 Vector 4 Occ=2.000000D+00 E=-4.945459D-01 26402 MO Center= 3.4D-17, 1.6D-17, -2.9D-17, r^2= 3.5D-01 26403 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26404 ----- ------------ --------------- ----- ------------ --------------- 26405 6 0.636265 1 Ne pz 4 0.472392 1 Ne px 26406 9 0.257912 1 Ne pz 7 0.191486 1 Ne px 26407 5 0.151414 1 Ne py 26408 26409 Vector 5 Occ=2.000000D+00 E=-4.945459D-01 26410 MO Center= 8.8D-17, -2.1D-18, -3.8D-17, r^2= 3.5D-01 26411 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26412 ----- ------------ --------------- ----- ------------ --------------- 26413 4 0.653723 1 Ne px 6 -0.465088 1 Ne pz 26414 7 0.264989 1 Ne px 9 -0.188525 1 Ne pz 26415 26416 Vector 6 Occ=0.000000D+00 E= 7.826978D-01 26417 MO Center= 2.3D-17, -5.0D-16, 6.5D-16, r^2= 1.1D+00 26418 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26419 ----- ------------ --------------- ----- ------------ --------------- 26420 9 0.863360 1 Ne pz 8 -0.643236 1 Ne py 26421 6 -0.629107 1 Ne pz 5 0.468708 1 Ne py 26422 26423 Vector 7 Occ=0.000000D+00 E= 7.826978D-01 26424 MO Center= -4.3D-16, -1.0D-16, -6.0D-17, r^2= 1.1D+00 26425 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26426 ----- ------------ --------------- ----- ------------ --------------- 26427 7 1.049930 1 Ne px 4 -0.765054 1 Ne px 26428 8 0.205361 1 Ne py 26429 26430 Vector 8 Occ=0.000000D+00 E= 7.826978D-01 26431 MO Center= -4.8D-17, 1.5D-16, 1.6D-16, r^2= 1.1D+00 26432 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26433 ----- ------------ --------------- ----- ------------ --------------- 26434 8 0.838936 1 Ne py 9 0.631771 1 Ne pz 26435 5 -0.611309 1 Ne py 6 -0.460354 1 Ne pz 26436 7 -0.238308 1 Ne px 4 0.173649 1 Ne px 26437 26438 Vector 9 Occ=0.000000D+00 E= 1.052384D+00 26439 MO Center= 3.6D-16, 3.8D-16, -8.1D-16, r^2= 9.2D-01 26440 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26441 ----- ------------ --------------- ----- ------------ --------------- 26442 3 2.610030 1 Ne s 2 -1.478382 1 Ne s 26443 10 -0.538937 1 Ne dxx 13 -0.538937 1 Ne dyy 26444 15 -0.538937 1 Ne dzz 26445 26446 Vector 10 Occ=0.000000D+00 E= 2.581567D+00 26447 MO Center= 1.2D-16, -1.2D-16, 1.5D-16, r^2= 4.1D-01 26448 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26449 ----- ------------ --------------- ----- ------------ --------------- 26450 14 1.299805 1 Ne dyz 11 1.017808 1 Ne dxy 26451 12 -0.404200 1 Ne dxz 13 -0.189191 1 Ne dyy 26452 26453 Vector 11 Occ=0.000000D+00 E= 2.581567D+00 26454 MO Center= 1.3D-16, -1.0D-16, 2.7D-17, r^2= 4.1D-01 26455 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26456 ----- ------------ --------------- ----- ------------ --------------- 26457 13 -0.865443 1 Ne dyy 10 0.793849 1 Ne dxx 26458 12 0.420826 1 Ne dxz 14 -0.218875 1 Ne dyz 26459 26460 Vector 12 Occ=0.000000D+00 E= 2.581567D+00 26461 MO Center= 1.1D-16, 1.9D-16, 4.0D-18, r^2= 4.1D-01 26462 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26463 ----- ------------ --------------- ----- ------------ --------------- 26464 12 1.291486 1 Ne dxz 14 0.933655 1 Ne dyz 26465 11 -0.618545 1 Ne dxy 10 -0.160960 1 Ne dxx 26466 26467 Vector 13 Occ=0.000000D+00 E= 2.581567D+00 26468 MO Center= 3.3D-17, -2.1D-18, -1.6D-17, r^2= 4.1D-01 26469 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26470 ----- ------------ --------------- ----- ------------ --------------- 26471 11 1.238355 1 Ne dxy 12 0.962184 1 Ne dxz 26472 14 -0.623556 1 Ne dyz 10 -0.219495 1 Ne dxx 26473 15 0.152532 1 Ne dzz 26474 26475 Vector 14 Occ=0.000000D+00 E= 2.581567D+00 26476 MO Center= 1.2D-16, 6.7D-17, -8.3D-18, r^2= 4.1D-01 26477 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26478 ----- ------------ --------------- ----- ------------ --------------- 26479 15 0.980566 1 Ne dzz 10 -0.529122 1 Ne dxx 26480 13 -0.451444 1 Ne dyy 12 -0.256503 1 Ne dxz 26481 11 -0.203901 1 Ne dxy 26482 26483 Vector 15 Occ=0.000000D+00 E= 4.737242D+00 26484 MO Center= 1.8D-17, -1.9D-18, 1.5D-17, r^2= 5.6D-01 26485 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26486 ----- ------------ --------------- ----- ------------ --------------- 26487 3 2.664942 1 Ne s 10 -1.419194 1 Ne dxx 26488 13 -1.419194 1 Ne dyy 15 -1.419194 1 Ne dzz 26489 1 -0.440073 1 Ne s 2 0.385437 1 Ne s 26490 26491 26492 Task times cpu: 0.2s wall: 0.2s 26493 26494 26495 NWChem Input Module 26496 ------------------- 26497 26498 26499 26500 NWChem DFT Module 26501 ----------------- 26502 26503 26504 26505 26506 Summary of "ao basis" -> "ao basis" (cartesian) 26507 ------------------------------------------------------------------------------ 26508 Tag Description Shells Functions and Types 26509 ---------------- ------------------------------ ------ --------------------- 26510 Ne user specified 6 15 3s2p1d 26511 26512 26513 Caching 1-el integrals 26514 26515 General Information 26516 ------------------- 26517 SCF calculation type: DFT 26518 Wavefunction type: closed shell. 26519 No. of atoms : 1 26520 No. of electrons : 10 26521 Alpha electrons : 5 26522 Beta electrons : 5 26523 Charge : 0 26524 Spin multiplicity: 1 26525 Use of symmetry is: off; symmetry adaption is: off 26526 Maximum number of iterations: 30 26527 AO basis - number of functions: 15 26528 number of shells: 6 26529 Convergence on energy requested: 1.00D-06 26530 Convergence on density requested: 1.00D-05 26531 Convergence on gradient requested: 5.00D-04 26532 26533 XC Information 26534 -------------- 26535 Slater Exchange Functional 1.000 local 26536 VWN V Correlation Functional 1.000 local 26537 26538 Grid Information 26539 ---------------- 26540 Grid used for XC integration: medium 26541 Radial quadrature: Mura-Knowles 26542 Angular quadrature: Lebedev. 26543 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 26544 --- ---------- --------- --------- --------- 26545 Ne 0.50 49 3.0 434 26546 Grid pruning is: on 26547 Number of quadrature shells: 49 26548 Spatial weights used: Erf1 26549 26550 Convergence Information 26551 ----------------------- 26552 Convergence aids based upon iterative change in 26553 total energy or number of iterations. 26554 Levelshifting, if invoked, occurs when the 26555 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 26556 DIIS, if invoked, will attempt to extrapolate 26557 using up to (NFOCK): 10 stored Fock matrices. 26558 26559 Damping( 0%) Levelshifting(0.5) DIIS 26560 --------------- ------------------- --------------- 26561 dE on: start ASAP start 26562 dE off: 2 iters 30 iters 30 iters 26563 26564 26565 Screening Tolerance Information 26566 ------------------------------- 26567 Density screening/tol_rho: 1.00D-10 26568 AO Gaussian exp screening on grid/accAOfunc: 14 26569 CD Gaussian exp screening on grid/accCDfunc: 20 26570 XC Gaussian exp screening on grid/accXCfunc: 20 26571 Schwarz screening/accCoul: 1.00D-08 26572 26573 ================================== 26574 === Current Density Functional === 26575 ================================== 26576 26577 1.00000000 HCTH147 (AD Boese, NL Doltsinis, NC Handy, M Sprik, J.Chem.Phys. 112, 1670 (2000) doi:10.1063/1.480732) 26578 26579 Superposition of Atomic Density Guess 26580 ------------------------------------- 26581 26582 Sum of atomic energies: -128.50462544 26583 26584 Non-variational initial energy 26585 ------------------------------ 26586 26587 Total energy = -128.504625 26588 1-e energy = -182.542959 26589 2-e energy = 54.038334 26590 HOMO = -0.852610 26591 LUMO = 1.078259 26592 26593 Time after variat. SCF: 13.6 26594 Time prior to 1st pass: 13.6 26595 26596 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 26597 Record size in doubles = 12289 No. of grid_pts per rec = 3070 26598 Max. records in memory = 3 Max. recs in file = 253312716 26599 26600 26601 Memory utilization after 1st SCF pass: 26602 Heap Space remaining (MW): 13.07 13069003 26603 Stack Space remaining (MW): 13.11 13107024 26604 26605 convergence iter energy DeltaE RMS-Dens Diis-err time 26606 ---------------- ----- ----------------- --------- --------- --------- ------ 26607 d= 0,ls=0.0,diis 1 -128.9183879272 -1.29D+02 2.87D-03 7.63D-02 13.6 26608 d= 0,ls=0.0,diis 2 -128.9190322181 -6.44D-04 4.38D-04 8.15D-05 13.7 26609 d= 0,ls=0.0,diis 3 -128.9190302035 2.01D-06 2.48D-04 9.25D-05 13.7 26610 d= 0,ls=0.0,diis 4 -128.9190368983 -6.69D-06 4.61D-06 3.20D-08 13.7 26611 d= 0,ls=0.0,diis 5 -128.9190369007 -2.36D-09 8.13D-09 1.03D-13 13.7 26612 26613 26614 Total DFT energy = -128.919036900675 26615 One electron energy = -182.535149711615 26616 Coulomb energy = 66.088057190521 26617 Exchange-Corr. energy = -12.471944379580 26618 Nuclear repulsion energy = 0.000000000000 26619 26620 Numeric. integr. density = 9.999999393247 26621 26622 Total iterative time = 0.1s 26623 26624 26625 26626 DFT Final Molecular Orbital Analysis 26627 ------------------------------------ 26628 26629 Vector 1 Occ=2.000000D+00 E=-3.045818D+01 26630 MO Center= 2.2D-18, 6.1D-19, -1.7D-19, r^2= 9.5D-03 26631 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26632 ----- ------------ --------------- ----- ------------ --------------- 26633 1 0.999022 1 Ne s 26634 26635 Vector 2 Occ=2.000000D+00 E=-1.343103D+00 26636 MO Center= 4.2D-17, 6.8D-18, 6.3D-17, r^2= 2.7D-01 26637 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26638 ----- ------------ --------------- ----- ------------ --------------- 26639 2 0.572841 1 Ne s 3 0.511120 1 Ne s 26640 1 -0.259298 1 Ne s 26641 26642 Vector 3 Occ=2.000000D+00 E=-4.945686D-01 26643 MO Center= 1.6D-17, -3.3D-17, -2.8D-17, r^2= 3.5D-01 26644 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26645 ----- ------------ --------------- ----- ------------ --------------- 26646 6 0.693266 1 Ne pz 4 -0.412722 1 Ne px 26647 9 0.280884 1 Ne pz 7 -0.167218 1 Ne px 26648 26649 Vector 4 Occ=2.000000D+00 E=-4.945686D-01 26650 MO Center= -2.5D-17, 3.4D-17, -2.0D-17, r^2= 3.5D-01 26651 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26652 ----- ------------ --------------- ----- ------------ --------------- 26653 5 0.705823 1 Ne py 4 -0.340297 1 Ne px 26654 8 0.285971 1 Ne py 6 -0.192528 1 Ne pz 26655 26656 Vector 5 Occ=2.000000D+00 E=-4.945686D-01 26657 MO Center= -4.3D-17, -9.1D-17, -2.9D-17, r^2= 3.5D-01 26658 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26659 ----- ------------ --------------- ----- ------------ --------------- 26660 4 0.604081 1 Ne px 5 0.390860 1 Ne py 26661 6 0.365199 1 Ne pz 7 0.244749 1 Ne px 26662 8 0.158361 1 Ne py 26663 26664 Vector 6 Occ=0.000000D+00 E= 7.852102D-01 26665 MO Center= 2.6D-16, 3.5D-16, 1.2D-16, r^2= 1.1D+00 26666 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26667 ----- ------------ --------------- ----- ------------ --------------- 26668 8 0.873545 1 Ne py 5 -0.636433 1 Ne py 26669 7 0.607638 1 Ne px 4 -0.442703 1 Ne px 26670 9 0.165867 1 Ne pz 26671 26672 Vector 7 Occ=0.000000D+00 E= 7.852102D-01 26673 MO Center= 3.3D-17, -1.8D-17, 4.6D-17, r^2= 1.1D+00 26674 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26675 ----- ------------ --------------- ----- ------------ --------------- 26676 9 1.020586 1 Ne pz 6 -0.743561 1 Ne pz 26677 7 -0.341075 1 Ne px 4 0.248494 1 Ne px 26678 26679 Vector 8 Occ=0.000000D+00 E= 7.852102D-01 26680 MO Center= 4.6D-16, -3.3D-16, 1.5D-16, r^2= 1.1D+00 26681 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26682 ----- ------------ --------------- ----- ------------ --------------- 26683 7 0.821134 1 Ne px 8 -0.628368 1 Ne py 26684 4 -0.598248 1 Ne px 5 0.457806 1 Ne py 26685 9 0.301180 1 Ne pz 6 -0.219429 1 Ne pz 26686 26687 Vector 9 Occ=0.000000D+00 E= 1.053344D+00 26688 MO Center= -5.7D-16, -6.9D-17, -3.9D-16, r^2= 9.2D-01 26689 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26690 ----- ------------ --------------- ----- ------------ --------------- 26691 3 2.608876 1 Ne s 2 -1.478647 1 Ne s 26692 10 -0.538377 1 Ne dxx 13 -0.538377 1 Ne dyy 26693 15 -0.538377 1 Ne dzz 26694 26695 Vector 10 Occ=0.000000D+00 E= 2.579955D+00 26696 MO Center= -5.9D-17, -1.4D-16, -1.0D-17, r^2= 4.1D-01 26697 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26698 ----- ------------ --------------- ----- ------------ --------------- 26699 14 1.235523 1 Ne dyz 11 1.054726 1 Ne dxy 26700 13 -0.287227 1 Ne dyy 10 0.282287 1 Ne dxx 26701 12 0.191358 1 Ne dxz 26702 26703 Vector 11 Occ=0.000000D+00 E= 2.579955D+00 26704 MO Center= -1.4D-16, 2.3D-17, -4.9D-17, r^2= 4.1D-01 26705 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26706 ----- ------------ --------------- ----- ------------ --------------- 26707 12 1.717067 1 Ne dxz 14 -0.199400 1 Ne dyz 26708 26709 Vector 12 Occ=0.000000D+00 E= 2.579955D+00 26710 MO Center= 7.7D-18, -8.9D-18, -9.8D-20, r^2= 4.1D-01 26711 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26712 ----- ------------ --------------- ----- ------------ --------------- 26713 11 1.305821 1 Ne dxy 14 -0.706119 1 Ne dyz 26714 10 -0.448327 1 Ne dxx 13 0.443801 1 Ne dyy 26715 26716 Vector 13 Occ=0.000000D+00 E= 2.579955D+00 26717 MO Center= 6.5D-18, 5.8D-17, 3.9D-17, r^2= 4.1D-01 26718 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26719 ----- ------------ --------------- ----- ------------ --------------- 26720 14 0.955976 1 Ne dyz 13 0.754069 1 Ne dyy 26721 10 -0.600201 1 Ne dxx 11 -0.408203 1 Ne dxy 26722 15 -0.153868 1 Ne dzz 26723 26724 Vector 14 Occ=0.000000D+00 E= 2.579955D+00 26725 MO Center= 1.3D-16, 8.3D-17, -1.2D-16, r^2= 4.1D-01 26726 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26727 ----- ------------ --------------- ----- ------------ --------------- 26728 15 0.988068 1 Ne dzz 10 -0.598837 1 Ne dxx 26729 13 -0.389231 1 Ne dyy 26730 26731 Vector 15 Occ=0.000000D+00 E= 4.737823D+00 26732 MO Center= -6.0D-18, -6.4D-18, -5.2D-18, r^2= 5.6D-01 26733 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26734 ----- ------------ --------------- ----- ------------ --------------- 26735 3 2.666118 1 Ne s 10 -1.419406 1 Ne dxx 26736 13 -1.419406 1 Ne dyy 15 -1.419406 1 Ne dzz 26737 1 -0.440192 1 Ne s 2 0.385015 1 Ne s 26738 26739 26740 Task times cpu: 0.2s wall: 0.2s 26741 26742 26743 NWChem Input Module 26744 ------------------- 26745 26746 26747 26748 NWChem DFT Module 26749 ----------------- 26750 26751 26752 26753 26754 Summary of "ao basis" -> "ao basis" (cartesian) 26755 ------------------------------------------------------------------------------ 26756 Tag Description Shells Functions and Types 26757 ---------------- ------------------------------ ------ --------------------- 26758 Ne user specified 6 15 3s2p1d 26759 26760 26761 Caching 1-el integrals 26762 26763 General Information 26764 ------------------- 26765 SCF calculation type: DFT 26766 Wavefunction type: closed shell. 26767 No. of atoms : 1 26768 No. of electrons : 10 26769 Alpha electrons : 5 26770 Beta electrons : 5 26771 Charge : 0 26772 Spin multiplicity: 1 26773 Use of symmetry is: off; symmetry adaption is: off 26774 Maximum number of iterations: 30 26775 AO basis - number of functions: 15 26776 number of shells: 6 26777 Convergence on energy requested: 1.00D-06 26778 Convergence on density requested: 1.00D-05 26779 Convergence on gradient requested: 5.00D-04 26780 26781 XC Information 26782 -------------- 26783 Slater Exchange Functional 1.000 local 26784 VWN V Correlation Functional 1.000 local 26785 26786 Grid Information 26787 ---------------- 26788 Grid used for XC integration: medium 26789 Radial quadrature: Mura-Knowles 26790 Angular quadrature: Lebedev. 26791 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 26792 --- ---------- --------- --------- --------- 26793 Ne 0.50 49 3.0 434 26794 Grid pruning is: on 26795 Number of quadrature shells: 49 26796 Spatial weights used: Erf1 26797 26798 Convergence Information 26799 ----------------------- 26800 Convergence aids based upon iterative change in 26801 total energy or number of iterations. 26802 Levelshifting, if invoked, occurs when the 26803 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 26804 DIIS, if invoked, will attempt to extrapolate 26805 using up to (NFOCK): 10 stored Fock matrices. 26806 26807 Damping( 0%) Levelshifting(0.5) DIIS 26808 --------------- ------------------- --------------- 26809 dE on: start ASAP start 26810 dE off: 2 iters 30 iters 30 iters 26811 26812 26813 Screening Tolerance Information 26814 ------------------------------- 26815 Density screening/tol_rho: 1.00D-10 26816 AO Gaussian exp screening on grid/accAOfunc: 14 26817 CD Gaussian exp screening on grid/accCDfunc: 20 26818 XC Gaussian exp screening on grid/accXCfunc: 20 26819 Schwarz screening/accCoul: 1.00D-08 26820 26821 ================================== 26822 === Current Density Functional === 26823 ================================== 26824 26825 1.00000000 HCTH407 (AD Boese, NC Handy, J.Chem.Phys. 114, 5497 (2001) doi:10.1063/1.1347371) 26826 26827 Superposition of Atomic Density Guess 26828 ------------------------------------- 26829 26830 Sum of atomic energies: -128.50462544 26831 26832 Non-variational initial energy 26833 ------------------------------ 26834 26835 Total energy = -128.504625 26836 1-e energy = -182.542959 26837 2-e energy = 54.038334 26838 HOMO = -0.852610 26839 LUMO = 1.078259 26840 26841 Time after variat. SCF: 13.8 26842 Time prior to 1st pass: 13.8 26843 26844 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 26845 Record size in doubles = 12289 No. of grid_pts per rec = 3070 26846 Max. records in memory = 3 Max. recs in file = 253312716 26847 26848 26849 Memory utilization after 1st SCF pass: 26850 Heap Space remaining (MW): 13.07 13069003 26851 Stack Space remaining (MW): 13.11 13107024 26852 26853 convergence iter energy DeltaE RMS-Dens Diis-err time 26854 ---------------- ----- ----------------- --------- --------- --------- ------ 26855 d= 0,ls=0.0,diis 1 -128.9236457476 -1.29D+02 2.52D-03 8.41D-02 13.8 26856 d= 0,ls=0.0,diis 2 -128.9243318994 -6.86D-04 3.73D-04 4.68D-05 13.8 26857 d= 0,ls=0.0,diis 3 -128.9243304544 1.44D-06 1.98D-04 6.26D-05 13.9 26858 d= 0,ls=0.0,diis 4 -128.9243349905 -4.54D-06 1.80D-06 4.59D-09 13.9 26859 d= 0,ls=0.0,diis 5 -128.9243349909 -3.46D-10 1.25D-08 2.41D-13 13.9 26860 26861 26862 Total DFT energy = -128.924334990867 26863 One electron energy = -182.561695930983 26864 Coulomb energy = 66.118268085916 26865 Exchange-Corr. energy = -12.480907145800 26866 Nuclear repulsion energy = 0.000000000000 26867 26868 Numeric. integr. density = 9.999999396216 26869 26870 Total iterative time = 0.1s 26871 26872 26873 26874 DFT Final Molecular Orbital Analysis 26875 ------------------------------------ 26876 26877 Vector 1 Occ=2.000000D+00 E=-3.045312D+01 26878 MO Center= -5.0D-19, -1.4D-18, 9.9D-19, r^2= 9.5D-03 26879 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26880 ----- ------------ --------------- ----- ------------ --------------- 26881 1 0.998926 1 Ne s 26882 26883 Vector 2 Occ=2.000000D+00 E=-1.343658D+00 26884 MO Center= 2.3D-17, -1.6D-17, -5.4D-17, r^2= 2.7D-01 26885 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26886 ----- ------------ --------------- ----- ------------ --------------- 26887 2 0.573460 1 Ne s 3 0.509147 1 Ne s 26888 1 -0.259299 1 Ne s 26889 26890 Vector 3 Occ=2.000000D+00 E=-4.966911D-01 26891 MO Center= -2.9D-17, 1.3D-17, 3.8D-17, r^2= 3.5D-01 26892 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26893 ----- ------------ --------------- ----- ------------ --------------- 26894 6 0.738960 1 Ne pz 9 0.298449 1 Ne pz 26895 4 -0.261759 1 Ne px 5 0.193431 1 Ne py 26896 26897 Vector 4 Occ=2.000000D+00 E=-4.966911D-01 26898 MO Center= -1.0D-18, 1.9D-17, 8.7D-18, r^2= 3.5D-01 26899 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26900 ----- ------------ --------------- ----- ------------ --------------- 26901 4 0.719755 1 Ne px 6 0.307079 1 Ne pz 26902 7 0.290692 1 Ne px 5 -0.199125 1 Ne py 26903 26904 Vector 5 Occ=2.000000D+00 E=-4.966911D-01 26905 MO Center= 8.4D-18, -3.4D-17, -3.3D-17, r^2= 3.5D-01 26906 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26907 ----- ------------ --------------- ----- ------------ --------------- 26908 5 0.758241 1 Ne py 8 0.306236 1 Ne py 26909 4 0.255794 1 Ne px 26910 26911 Vector 6 Occ=0.000000D+00 E= 7.811178D-01 26912 MO Center= -2.3D-16, 9.4D-17, -4.1D-17, r^2= 1.1D+00 26913 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26914 ----- ------------ --------------- ----- ------------ --------------- 26915 7 1.001357 1 Ne px 4 -0.728830 1 Ne px 26916 8 -0.322259 1 Ne py 5 0.234554 1 Ne py 26917 9 0.231890 1 Ne pz 6 -0.168779 1 Ne pz 26918 26919 Vector 7 Occ=0.000000D+00 E= 7.811178D-01 26920 MO Center= -2.9D-16, -5.3D-16, 4.0D-16, r^2= 1.1D+00 26921 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26922 ----- ------------ --------------- ----- ------------ --------------- 26923 8 0.815724 1 Ne py 5 -0.593718 1 Ne py 26924 9 -0.580787 1 Ne pz 6 0.422721 1 Ne pz 26925 7 0.397015 1 Ne px 4 -0.288964 1 Ne px 26926 26927 Vector 8 Occ=0.000000D+00 E= 7.811178D-01 26928 MO Center= -5.8D-17, 3.9D-16, 6.5D-16, r^2= 1.1D+00 26929 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26930 ----- ------------ --------------- ----- ------------ --------------- 26931 9 0.877071 1 Ne pz 6 -0.638369 1 Ne pz 26932 8 0.625367 1 Ne py 5 -0.455168 1 Ne py 26933 26934 Vector 9 Occ=0.000000D+00 E= 1.055749D+00 26935 MO Center= 5.0D-16, 2.7D-17, -1.0D-15, r^2= 9.2D-01 26936 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26937 ----- ------------ --------------- ----- ------------ --------------- 26938 3 2.610033 1 Ne s 2 -1.478236 1 Ne s 26939 10 -0.538858 1 Ne dxx 13 -0.538858 1 Ne dyy 26940 15 -0.538858 1 Ne dzz 26941 26942 Vector 10 Occ=0.000000D+00 E= 2.579065D+00 26943 MO Center= -6.2D-17, 9.4D-17, -7.7D-17, r^2= 4.1D-01 26944 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26945 ----- ------------ --------------- ----- ------------ --------------- 26946 14 1.109601 1 Ne dyz 11 0.993205 1 Ne dxy 26947 12 -0.878547 1 Ne dxz 26948 26949 Vector 11 Occ=0.000000D+00 E= 2.579065D+00 26950 MO Center= 6.8D-17, 1.8D-17, -3.3D-17, r^2= 4.1D-01 26951 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26952 ----- ------------ --------------- ----- ------------ --------------- 26953 11 1.415182 1 Ne dxy 14 -0.822389 1 Ne dyz 26954 12 0.542032 1 Ne dxz 26955 26956 Vector 12 Occ=0.000000D+00 E= 2.579065D+00 26957 MO Center= 9.2D-17, 6.6D-17, -9.4D-17, r^2= 4.1D-01 26958 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26959 ----- ------------ --------------- ----- ------------ --------------- 26960 12 1.385921 1 Ne dxz 14 1.029232 1 Ne dyz 26961 26962 Vector 13 Occ=0.000000D+00 E= 2.579065D+00 26963 MO Center= -1.3D-16, -9.8D-17, -1.2D-17, r^2= 4.1D-01 26964 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26965 ----- ------------ --------------- ----- ------------ --------------- 26966 10 0.918444 1 Ne dxx 13 -0.790761 1 Ne dyy 26967 26968 Vector 14 Occ=0.000000D+00 E= 2.579065D+00 26969 MO Center= -5.6D-17, -6.0D-17, -7.5D-17, r^2= 4.1D-01 26970 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26971 ----- ------------ --------------- ----- ------------ --------------- 26972 15 0.988562 1 Ne dzz 13 -0.601101 1 Ne dyy 26973 10 -0.387461 1 Ne dxx 26974 26975 Vector 15 Occ=0.000000D+00 E= 4.736880D+00 26976 MO Center= 9.8D-18, -1.1D-17, -2.7D-17, r^2= 5.6D-01 26977 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26978 ----- ------------ --------------- ----- ------------ --------------- 26979 3 2.665363 1 Ne s 10 -1.419221 1 Ne dxx 26980 13 -1.419221 1 Ne dyy 15 -1.419221 1 Ne dzz 26981 1 -0.440414 1 Ne s 2 0.385669 1 Ne s 26982 26983 26984 Task times cpu: 0.2s wall: 0.2s 26985 26986 26987 NWChem Input Module 26988 ------------------- 26989 26990 26991 26992 NWChem DFT Module 26993 ----------------- 26994 26995 26996 26997 26998 Summary of "ao basis" -> "ao basis" (cartesian) 26999 ------------------------------------------------------------------------------ 27000 Tag Description Shells Functions and Types 27001 ---------------- ------------------------------ ------ --------------------- 27002 Ne user specified 6 15 3s2p1d 27003 27004 27005 Caching 1-el integrals 27006 27007 General Information 27008 ------------------- 27009 SCF calculation type: DFT 27010 Wavefunction type: closed shell. 27011 No. of atoms : 1 27012 No. of electrons : 10 27013 Alpha electrons : 5 27014 Beta electrons : 5 27015 Charge : 0 27016 Spin multiplicity: 1 27017 Use of symmetry is: off; symmetry adaption is: off 27018 Maximum number of iterations: 30 27019 AO basis - number of functions: 15 27020 number of shells: 6 27021 Convergence on energy requested: 1.00D-06 27022 Convergence on density requested: 1.00D-05 27023 Convergence on gradient requested: 5.00D-04 27024 27025 XC Information 27026 -------------- 27027 Slater Exchange Functional 1.000 local 27028 VWN V Correlation Functional 1.000 local 27029 27030 Grid Information 27031 ---------------- 27032 Grid used for XC integration: medium 27033 Radial quadrature: Mura-Knowles 27034 Angular quadrature: Lebedev. 27035 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 27036 --- ---------- --------- --------- --------- 27037 Ne 0.50 49 3.0 434 27038 Grid pruning is: on 27039 Number of quadrature shells: 49 27040 Spatial weights used: Erf1 27041 27042 Convergence Information 27043 ----------------------- 27044 Convergence aids based upon iterative change in 27045 total energy or number of iterations. 27046 Levelshifting, if invoked, occurs when the 27047 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 27048 DIIS, if invoked, will attempt to extrapolate 27049 using up to (NFOCK): 10 stored Fock matrices. 27050 27051 Damping( 0%) Levelshifting(0.5) DIIS 27052 --------------- ------------------- --------------- 27053 dE on: start ASAP start 27054 dE off: 2 iters 30 iters 30 iters 27055 27056 27057 Screening Tolerance Information 27058 ------------------------------- 27059 Density screening/tol_rho: 1.00D-10 27060 AO Gaussian exp screening on grid/accAOfunc: 14 27061 CD Gaussian exp screening on grid/accCDfunc: 20 27062 XC Gaussian exp screening on grid/accXCfunc: 20 27063 Schwarz screening/accCoul: 1.00D-08 27064 27065 ================================== 27066 === Current Density Functional === 27067 ================================== 27068 27069 1.00000000 HCTH407P (AD Boese, A Chandra, JML Martin, D Marx, J.Chem.Phys. 119, 5965 (2003) doi:10.1063/1.1599338) 27070 27071 Superposition of Atomic Density Guess 27072 ------------------------------------- 27073 27074 Sum of atomic energies: -128.50462544 27075 27076 Non-variational initial energy 27077 ------------------------------ 27078 27079 Total energy = -128.504625 27080 1-e energy = -182.542959 27081 2-e energy = 54.038334 27082 HOMO = -0.852610 27083 LUMO = 1.078259 27084 27085 Time after variat. SCF: 13.9 27086 Time prior to 1st pass: 13.9 27087 27088 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 27089 Record size in doubles = 12289 No. of grid_pts per rec = 3070 27090 Max. records in memory = 3 Max. recs in file = 253312716 27091 27092 27093 Memory utilization after 1st SCF pass: 27094 Heap Space remaining (MW): 13.07 13069003 27095 Stack Space remaining (MW): 13.11 13107024 27096 27097 convergence iter energy DeltaE RMS-Dens Diis-err time 27098 ---------------- ----- ----------------- --------- --------- --------- ------ 27099 d= 0,ls=0.0,diis 1 -128.9253781343 -1.29D+02 1.95D-03 7.29D-02 14.0 27100 d= 0,ls=0.0,diis 2 -128.9259492243 -5.71D-04 4.14D-04 5.42D-05 14.0 27101 d= 0,ls=0.0,diis 3 -128.9259473365 1.89D-06 2.21D-04 7.82D-05 14.0 27102 d= 0,ls=0.0,diis 4 -128.9259530146 -5.68D-06 2.37D-06 8.15D-09 14.0 27103 d= 0,ls=0.0,diis 5 -128.9259530152 -6.13D-10 1.10D-08 1.86D-13 14.1 27104 27105 27106 Total DFT energy = -128.925953015170 27107 One electron energy = -182.563317823172 27108 Coulomb energy = 66.120776422478 27109 Exchange-Corr. energy = -12.483411614476 27110 Nuclear repulsion energy = 0.000000000000 27111 27112 Numeric. integr. density = 9.999999394878 27113 27114 Total iterative time = 0.1s 27115 27116 27117 27118 DFT Final Molecular Orbital Analysis 27119 ------------------------------------ 27120 27121 Vector 1 Occ=2.000000D+00 E=-3.045393D+01 27122 MO Center= -7.4D-18, -6.2D-18, -1.7D-19, r^2= 9.5D-03 27123 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27124 ----- ------------ --------------- ----- ------------ --------------- 27125 1 0.999048 1 Ne s 27126 27127 Vector 2 Occ=2.000000D+00 E=-1.344079D+00 27128 MO Center= 9.5D-17, -1.5D-17, -6.8D-17, r^2= 2.7D-01 27129 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27130 ----- ------------ --------------- ----- ------------ --------------- 27131 2 0.575587 1 Ne s 3 0.505752 1 Ne s 27132 1 -0.259211 1 Ne s 27133 27134 Vector 3 Occ=2.000000D+00 E=-4.936330D-01 27135 MO Center= -1.6D-17, 6.3D-17, 1.7D-17, r^2= 3.5D-01 27136 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27137 ----- ------------ --------------- ----- ------------ --------------- 27138 5 0.770000 1 Ne py 8 0.311437 1 Ne py 27139 6 0.233311 1 Ne pz 27140 27141 Vector 4 Occ=2.000000D+00 E=-4.936330D-01 27142 MO Center= -8.0D-17, 3.0D-17, -5.6D-17, r^2= 3.5D-01 27143 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27144 ----- ------------ --------------- ----- ------------ --------------- 27145 6 0.727075 1 Ne pz 9 0.294076 1 Ne pz 27146 4 0.290889 1 Ne px 5 -0.195732 1 Ne py 27147 27148 Vector 5 Occ=2.000000D+00 E=-4.936330D-01 27149 MO Center= -1.9D-16, -1.2D-17, 4.6D-17, r^2= 3.5D-01 27150 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27151 ----- ------------ --------------- ----- ------------ --------------- 27152 4 0.750145 1 Ne px 7 0.303407 1 Ne px 27153 6 -0.261712 1 Ne pz 27154 27155 Vector 6 Occ=0.000000D+00 E= 7.834149D-01 27156 MO Center= 4.7D-16, 9.6D-16, -3.2D-16, r^2= 1.1D+00 27157 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27158 ----- ------------ --------------- ----- ------------ --------------- 27159 8 0.929927 1 Ne py 5 -0.677147 1 Ne py 27160 7 0.457679 1 Ne px 4 -0.333269 1 Ne px 27161 9 -0.293030 1 Ne pz 6 0.213376 1 Ne pz 27162 27163 Vector 7 Occ=0.000000D+00 E= 7.834149D-01 27164 MO Center= 8.4D-16, -6.3D-16, -6.9D-16, r^2= 1.1D+00 27165 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27166 ----- ------------ --------------- ----- ------------ --------------- 27167 7 0.725133 1 Ne px 9 -0.584426 1 Ne pz 27168 8 -0.541045 1 Ne py 4 -0.528022 1 Ne px 27169 6 0.425563 1 Ne pz 5 0.393974 1 Ne py 27170 27171 Vector 8 Occ=0.000000D+00 E= 7.834149D-01 27172 MO Center= 1.0D-15, -1.1D-16, 1.4D-15, r^2= 1.1D+00 27173 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27174 ----- ------------ --------------- ----- ------------ --------------- 27175 9 0.855968 1 Ne pz 7 0.651777 1 Ne px 27176 6 -0.623292 1 Ne pz 4 -0.474606 1 Ne px 27177 27178 Vector 9 Occ=0.000000D+00 E= 1.060107D+00 27179 MO Center= -2.2D-15, -1.3D-16, -1.5D-16, r^2= 9.2D-01 27180 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27181 ----- ------------ --------------- ----- ------------ --------------- 27182 3 2.611413 1 Ne s 2 -1.477330 1 Ne s 27183 10 -0.539203 1 Ne dxx 13 -0.539203 1 Ne dyy 27184 15 -0.539203 1 Ne dzz 27185 27186 Vector 10 Occ=0.000000D+00 E= 2.581795D+00 27187 MO Center= -7.3D-17, 2.1D-16, -6.8D-17, r^2= 4.1D-01 27188 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27189 ----- ------------ --------------- ----- ------------ --------------- 27190 14 1.372178 1 Ne dyz 12 -0.672403 1 Ne dxz 27191 11 0.548523 1 Ne dxy 13 -0.347414 1 Ne dyy 27192 10 0.196260 1 Ne dxx 15 0.151154 1 Ne dzz 27193 27194 Vector 11 Occ=0.000000D+00 E= 2.581795D+00 27195 MO Center= -1.4D-16, -3.6D-17, 1.3D-16, r^2= 4.1D-01 27196 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27197 ----- ------------ --------------- ----- ------------ --------------- 27198 12 1.303486 1 Ne dxz 14 0.793042 1 Ne dyz 27199 11 -0.739282 1 Ne dxy 13 -0.178442 1 Ne dyy 27200 10 0.175748 1 Ne dxx 27201 27202 Vector 12 Occ=0.000000D+00 E= 2.581795D+00 27203 MO Center= -7.5D-18, 3.5D-18, 9.0D-18, r^2= 4.1D-01 27204 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27205 ----- ------------ --------------- ----- ------------ --------------- 27206 11 1.466665 1 Ne dxy 12 0.911926 1 Ne dxz 27207 27208 Vector 13 Occ=0.000000D+00 E= 2.581795D+00 27209 MO Center= -7.7D-17, -5.2D-17, -1.7D-17, r^2= 4.1D-01 27210 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27211 ----- ------------ --------------- ----- ------------ --------------- 27212 10 0.818269 1 Ne dxx 13 -0.786923 1 Ne dyy 27213 14 -0.647239 1 Ne dyz 27214 27215 Vector 14 Occ=0.000000D+00 E= 2.581795D+00 27216 MO Center= 2.4D-17, -8.2D-17, -1.4D-17, r^2= 4.1D-01 27217 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27218 ----- ------------ --------------- ----- ------------ --------------- 27219 15 0.987565 1 Ne dzz 10 -0.510907 1 Ne dxx 27220 13 -0.476659 1 Ne dyy 14 -0.236215 1 Ne dyz 27221 27222 Vector 15 Occ=0.000000D+00 E= 4.741126D+00 27223 MO Center= -3.2D-17, -1.7D-17, -6.0D-18, r^2= 5.6D-01 27224 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27225 ----- ------------ --------------- ----- ------------ --------------- 27226 3 2.664658 1 Ne s 10 -1.419087 1 Ne dxx 27227 13 -1.419087 1 Ne dyy 15 -1.419087 1 Ne dzz 27228 1 -0.440198 1 Ne s 2 0.385976 1 Ne s 27229 27230 27231 Task times cpu: 0.2s wall: 0.2s 27232 27233 27234 NWChem Input Module 27235 ------------------- 27236 27237 27238 27239 NWChem DFT Module 27240 ----------------- 27241 27242 27243 27244 27245 Summary of "ao basis" -> "ao basis" (cartesian) 27246 ------------------------------------------------------------------------------ 27247 Tag Description Shells Functions and Types 27248 ---------------- ------------------------------ ------ --------------------- 27249 Ne user specified 6 15 3s2p1d 27250 27251 27252 Caching 1-el integrals 27253 27254 General Information 27255 ------------------- 27256 SCF calculation type: DFT 27257 Wavefunction type: closed shell. 27258 No. of atoms : 1 27259 No. of electrons : 10 27260 Alpha electrons : 5 27261 Beta electrons : 5 27262 Charge : 0 27263 Spin multiplicity: 1 27264 Use of symmetry is: off; symmetry adaption is: off 27265 Maximum number of iterations: 30 27266 AO basis - number of functions: 15 27267 number of shells: 6 27268 Convergence on energy requested: 1.00D-06 27269 Convergence on density requested: 1.00D-05 27270 Convergence on gradient requested: 5.00D-04 27271 27272 XC Information 27273 -------------- 27274 Slater Exchange Functional 1.000 local 27275 VWN V Correlation Functional 1.000 local 27276 27277 Grid Information 27278 ---------------- 27279 Grid used for XC integration: medium 27280 Radial quadrature: Mura-Knowles 27281 Angular quadrature: Lebedev. 27282 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 27283 --- ---------- --------- --------- --------- 27284 Ne 0.50 49 3.0 434 27285 Grid pruning is: on 27286 Number of quadrature shells: 49 27287 Spatial weights used: Erf1 27288 27289 Convergence Information 27290 ----------------------- 27291 Convergence aids based upon iterative change in 27292 total energy or number of iterations. 27293 Levelshifting, if invoked, occurs when the 27294 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 27295 DIIS, if invoked, will attempt to extrapolate 27296 using up to (NFOCK): 10 stored Fock matrices. 27297 27298 Damping( 0%) Levelshifting(0.5) DIIS 27299 --------------- ------------------- --------------- 27300 dE on: start ASAP start 27301 dE off: 2 iters 30 iters 30 iters 27302 27303 27304 Screening Tolerance Information 27305 ------------------------------- 27306 Density screening/tol_rho: 1.00D-10 27307 AO Gaussian exp screening on grid/accAOfunc: 14 27308 CD Gaussian exp screening on grid/accCDfunc: 20 27309 XC Gaussian exp screening on grid/accXCfunc: 20 27310 Schwarz screening/accCoul: 1.00D-08 27311 27312 ================================== 27313 === Current Density Functional === 27314 ================================== 27315 27316 1.00000000 HCTHP14 (G Menconi, PJ Wilson, DJ Tozer, J.Chem.Phys. 114, 3958 (2001) doi:10.1063/1.1342776) 27317 27318 Superposition of Atomic Density Guess 27319 ------------------------------------- 27320 27321 Sum of atomic energies: -128.50462544 27322 27323 Non-variational initial energy 27324 ------------------------------ 27325 27326 Total energy = -128.504625 27327 1-e energy = -182.542959 27328 2-e energy = 54.038334 27329 HOMO = -0.852610 27330 LUMO = 1.078259 27331 27332 Time after variat. SCF: 14.1 27333 Time prior to 1st pass: 14.1 27334 27335 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 27336 Record size in doubles = 12289 No. of grid_pts per rec = 3070 27337 Max. records in memory = 3 Max. recs in file = 253312716 27338 27339 27340 Memory utilization after 1st SCF pass: 27341 Heap Space remaining (MW): 13.07 13069003 27342 Stack Space remaining (MW): 13.11 13107024 27343 27344 convergence iter energy DeltaE RMS-Dens Diis-err time 27345 ---------------- ----- ----------------- --------- --------- --------- ------ 27346 d= 0,ls=0.0,diis 1 -128.9525905693 -1.29D+02 4.82D-03 1.32D-01 14.1 27347 d= 0,ls=0.0,diis 2 -128.9535884335 -9.98D-04 3.09D-03 3.50D-03 14.2 27348 d= 0,ls=0.0,diis 3 -128.9535263021 6.21D-05 1.65D-03 4.24D-03 14.2 27349 d= 0,ls=0.0,diis 4 -128.9538327331 -3.06D-04 5.23D-06 4.25D-08 14.2 27350 d= 0,ls=0.0,diis 5 -128.9538327362 -3.10D-09 1.15D-08 2.40D-13 14.2 27351 27352 27353 Total DFT energy = -128.953832736214 27354 One electron energy = -182.444008022450 27355 Coulomb energy = 65.981491326534 27356 Exchange-Corr. energy = -12.491316040298 27357 Nuclear repulsion energy = 0.000000000000 27358 27359 Numeric. integr. density = 9.999999386007 27360 27361 Total iterative time = 0.1s 27362 27363 27364 27365 DFT Final Molecular Orbital Analysis 27366 ------------------------------------ 27367 27368 Vector 1 Occ=2.000000D+00 E=-3.041591D+01 27369 MO Center= 5.1D-18, 2.3D-18, 3.3D-18, r^2= 9.5D-03 27370 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27371 ----- ------------ --------------- ----- ------------ --------------- 27372 1 0.998502 1 Ne s 27373 27374 Vector 2 Occ=2.000000D+00 E=-1.360242D+00 27375 MO Center= -6.6D-17, -5.9D-17, -3.6D-17, r^2= 2.7D-01 27376 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27377 ----- ------------ --------------- ----- ------------ --------------- 27378 2 0.568433 1 Ne s 3 0.517477 1 Ne s 27379 1 -0.259750 1 Ne s 27380 27381 Vector 3 Occ=2.000000D+00 E=-5.196464D-01 27382 MO Center= 3.2D-18, 8.9D-18, 4.9D-17, r^2= 3.5D-01 27383 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27384 ----- ------------ --------------- ----- ------------ --------------- 27385 6 0.755455 1 Ne pz 9 0.308439 1 Ne pz 27386 4 -0.274917 1 Ne px 27387 27388 Vector 4 Occ=2.000000D+00 E=-5.196464D-01 27389 MO Center= 4.5D-17, -2.7D-17, 1.9D-17, r^2= 3.5D-01 27390 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27391 ----- ------------ --------------- ----- ------------ --------------- 27392 4 0.638169 1 Ne px 5 -0.417189 1 Ne py 27393 6 0.259740 1 Ne pz 7 0.260553 1 Ne px 27394 8 -0.170331 1 Ne py 27395 27396 Vector 5 Occ=2.000000D+00 E=-5.196464D-01 27397 MO Center= 6.7D-17, 9.5D-17, 5.0D-17, r^2= 3.5D-01 27398 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27399 ----- ------------ --------------- ----- ------------ --------------- 27400 5 0.687200 1 Ne py 4 0.407348 1 Ne px 27401 8 0.280572 1 Ne py 7 0.166313 1 Ne px 27402 27403 Vector 6 Occ=0.000000D+00 E= 7.523889D-01 27404 MO Center= -8.2D-16, 7.7D-17, 4.2D-16, r^2= 1.1D+00 27405 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27406 ----- ------------ --------------- ----- ------------ --------------- 27407 7 0.966567 1 Ne px 4 -0.705897 1 Ne px 27408 9 -0.460403 1 Ne pz 6 0.336239 1 Ne pz 27409 27410 Vector 7 Occ=0.000000D+00 E= 7.523889D-01 27411 MO Center= 1.9D-16, 2.4D-16, 3.6D-16, r^2= 1.1D+00 27412 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27413 ----- ------------ --------------- ----- ------------ --------------- 27414 9 0.757439 1 Ne pz 8 0.630236 1 Ne py 27415 6 -0.553168 1 Ne pz 5 -0.460270 1 Ne py 27416 7 0.433166 1 Ne px 4 -0.316347 1 Ne px 27417 27418 Vector 8 Occ=0.000000D+00 E= 7.523889D-01 27419 MO Center= -2.2D-17, -1.4D-16, 1.2D-16, r^2= 1.1D+00 27420 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27421 ----- ------------ --------------- ----- ------------ --------------- 27422 8 0.865463 1 Ne py 5 -0.632059 1 Ne py 27423 9 -0.610622 1 Ne pz 6 0.445946 1 Ne pz 27424 7 -0.191466 1 Ne px 27425 27426 Vector 9 Occ=0.000000D+00 E= 1.019778D+00 27427 MO Center= 5.2D-16, -2.2D-16, -7.1D-16, r^2= 9.2D-01 27428 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27429 ----- ------------ --------------- ----- ------------ --------------- 27430 3 2.614035 1 Ne s 2 -1.479317 1 Ne s 27431 10 -0.541926 1 Ne dxx 13 -0.541926 1 Ne dyy 27432 15 -0.541926 1 Ne dzz 27433 27434 Vector 10 Occ=0.000000D+00 E= 2.558313D+00 27435 MO Center= -1.5D-16, 5.6D-17, -4.7D-17, r^2= 4.1D-01 27436 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27437 ----- ------------ --------------- ----- ------------ --------------- 27438 10 0.824173 1 Ne dxx 13 -0.780120 1 Ne dyy 27439 14 0.590961 1 Ne dyz 11 0.241933 1 Ne dxy 27440 27441 Vector 11 Occ=0.000000D+00 E= 2.558313D+00 27442 MO Center= -3.0D-17, 1.4D-18, -3.3D-17, r^2= 4.1D-01 27443 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27444 ----- ------------ --------------- ----- ------------ --------------- 27445 14 1.461742 1 Ne dyz 12 -0.506194 1 Ne dxz 27446 11 0.502616 1 Ne dxy 10 -0.334312 1 Ne dxx 27447 13 0.236370 1 Ne dyy 27448 27449 Vector 12 Occ=0.000000D+00 E= 2.558313D+00 27450 MO Center= 1.0D-16, 3.7D-17, -9.2D-17, r^2= 4.1D-01 27451 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27452 ----- ------------ --------------- ----- ------------ --------------- 27453 11 1.142062 1 Ne dxy 12 -1.026349 1 Ne dxz 27454 14 -0.715113 1 Ne dyz 15 0.181823 1 Ne dzz 27455 13 -0.179984 1 Ne dyy 27456 27457 Vector 13 Occ=0.000000D+00 E= 2.558313D+00 27458 MO Center= 1.8D-16, 1.1D-16, -7.9D-18, r^2= 4.1D-01 27459 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27460 ----- ------------ --------------- ----- ------------ --------------- 27461 11 1.150924 1 Ne dxy 12 1.056482 1 Ne dxz 27462 15 -0.403295 1 Ne dzz 13 0.332667 1 Ne dyy 27463 27464 Vector 14 Occ=0.000000D+00 E= 2.558313D+00 27465 MO Center= -1.6D-17, 1.9D-17, -2.4D-18, r^2= 4.1D-01 27466 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27467 ----- ------------ --------------- ----- ------------ --------------- 27468 15 0.890371 1 Ne dzz 12 0.749375 1 Ne dxz 27469 10 -0.451645 1 Ne dxx 13 -0.438726 1 Ne dyy 27470 11 0.244772 1 Ne dxy 27471 27472 Vector 15 Occ=0.000000D+00 E= 4.718125D+00 27473 MO Center= 2.0D-17, -1.6D-17, -4.2D-17, r^2= 5.6D-01 27474 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27475 ----- ------------ --------------- ----- ------------ --------------- 27476 3 2.659835 1 Ne s 10 -1.418060 1 Ne dxx 27477 13 -1.418060 1 Ne dyy 15 -1.418060 1 Ne dzz 27478 1 -0.441107 1 Ne s 2 0.388937 1 Ne s 27479 27480 27481 Task times cpu: 0.2s wall: 0.2s 27482 27483 27484 NWChem Input Module 27485 ------------------- 27486 27487 27488 27489 NWChem DFT Module 27490 ----------------- 27491 27492 27493 27494 27495 Summary of "ao basis" -> "ao basis" (cartesian) 27496 ------------------------------------------------------------------------------ 27497 Tag Description Shells Functions and Types 27498 ---------------- ------------------------------ ------ --------------------- 27499 Ne user specified 6 15 3s2p1d 27500 27501 27502 Caching 1-el integrals 27503 27504 General Information 27505 ------------------- 27506 SCF calculation type: DFT 27507 Wavefunction type: closed shell. 27508 No. of atoms : 1 27509 No. of electrons : 10 27510 Alpha electrons : 5 27511 Beta electrons : 5 27512 Charge : 0 27513 Spin multiplicity: 1 27514 Use of symmetry is: off; symmetry adaption is: off 27515 Maximum number of iterations: 30 27516 AO basis - number of functions: 15 27517 number of shells: 6 27518 Convergence on energy requested: 1.00D-06 27519 Convergence on density requested: 1.00D-05 27520 Convergence on gradient requested: 5.00D-04 27521 27522 XC Information 27523 -------------- 27524 Slater Exchange Functional 1.000 local 27525 VWN V Correlation Functional 1.000 local 27526 27527 Grid Information 27528 ---------------- 27529 Grid used for XC integration: medium 27530 Radial quadrature: Mura-Knowles 27531 Angular quadrature: Lebedev. 27532 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 27533 --- ---------- --------- --------- --------- 27534 Ne 0.50 49 3.0 434 27535 Grid pruning is: on 27536 Number of quadrature shells: 49 27537 Spatial weights used: Erf1 27538 27539 Convergence Information 27540 ----------------------- 27541 Convergence aids based upon iterative change in 27542 total energy or number of iterations. 27543 Levelshifting, if invoked, occurs when the 27544 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 27545 DIIS, if invoked, will attempt to extrapolate 27546 using up to (NFOCK): 10 stored Fock matrices. 27547 27548 Damping( 0%) Levelshifting(0.5) DIIS 27549 --------------- ------------------- --------------- 27550 dE on: start ASAP start 27551 dE off: 2 iters 30 iters 30 iters 27552 27553 27554 Screening Tolerance Information 27555 ------------------------------- 27556 Density screening/tol_rho: 1.00D-10 27557 AO Gaussian exp screening on grid/accAOfunc: 14 27558 CD Gaussian exp screening on grid/accCDfunc: 20 27559 XC Gaussian exp screening on grid/accXCfunc: 20 27560 Schwarz screening/accCoul: 1.00D-08 27561 27562 ================================== 27563 === Current Density Functional === 27564 ================================== 27565 27566 1.00000000 PKZB (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) 27567 27568 Superposition of Atomic Density Guess 27569 ------------------------------------- 27570 27571 Sum of atomic energies: -128.50462544 27572 27573 Non-variational initial energy 27574 ------------------------------ 27575 27576 Total energy = -128.504625 27577 1-e energy = -182.542959 27578 2-e energy = 54.038334 27579 HOMO = -0.852610 27580 LUMO = 1.078259 27581 27582 Time after variat. SCF: 14.3 27583 Time prior to 1st pass: 14.3 27584 27585 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 27586 Record size in doubles = 12289 No. of grid_pts per rec = 3070 27587 Max. records in memory = 3 Max. recs in file = 253312716 27588 27589 27590 Memory utilization after 1st SCF pass: 27591 Heap Space remaining (MW): 13.07 13069003 27592 Stack Space remaining (MW): 13.11 13107024 27593 27594 convergence iter energy DeltaE RMS-Dens Diis-err time 27595 ---------------- ----- ----------------- --------- --------- --------- ------ 27596 d= 0,ls=0.0,diis 1 -128.7252403515 -1.29D+02 6.74D-03 5.87D-02 14.3 27597 d= 0,ls=0.0,diis 2 -128.7252825929 -4.22D-05 4.89D-03 1.57D-02 14.3 27598 d= 0,ls=0.0,diis 3 -128.7260298647 -7.47D-04 1.80D-03 5.13D-03 14.4 27599 d= 0,ls=0.0,diis 4 -128.7264000697 -3.70D-04 6.75D-06 6.65D-08 14.4 27600 d= 0,ls=0.0,diis 5 -128.7264000747 -4.99D-09 1.57D-07 3.99D-11 14.4 27601 27602 27603 Total DFT energy = -128.726400074735 27604 One electron energy = -182.318512354213 27605 Coulomb energy = 65.840864118059 27606 Exchange-Corr. energy = -12.248751838580 27607 Nuclear repulsion energy = 0.000000000000 27608 27609 Numeric. integr. density = 9.999999369464 27610 27611 Total iterative time = 0.2s 27612 27613 27614 27615 DFT Final Molecular Orbital Analysis 27616 ------------------------------------ 27617 27618 Vector 1 Occ=2.000000D+00 E=-3.047867D+01 27619 MO Center= 2.1D-18, 1.1D-18, 7.9D-19, r^2= 9.5D-03 27620 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27621 ----- ------------ --------------- ----- ------------ --------------- 27622 1 0.999403 1 Ne s 27623 27624 Vector 2 Occ=2.000000D+00 E=-1.336971D+00 27625 MO Center= 9.0D-18, 4.1D-17, 5.0D-17, r^2= 2.7D-01 27626 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27627 ----- ------------ --------------- ----- ------------ --------------- 27628 2 0.569758 1 Ne s 3 0.515159 1 Ne s 27629 1 -0.258653 1 Ne s 27630 27631 Vector 3 Occ=2.000000D+00 E=-4.732128D-01 27632 MO Center= -2.8D-17, -4.7D-18, -2.7D-17, r^2= 3.6D-01 27633 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27634 ----- ------------ --------------- ----- ------------ --------------- 27635 4 0.801585 1 Ne px 7 0.333004 1 Ne px 27636 27637 Vector 4 Occ=2.000000D+00 E=-4.732128D-01 27638 MO Center= -1.9D-17, 1.4D-17, -5.9D-18, r^2= 3.6D-01 27639 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27640 ----- ------------ --------------- ----- ------------ --------------- 27641 6 0.721747 1 Ne pz 5 -0.348774 1 Ne py 27642 9 0.299837 1 Ne pz 27643 27644 Vector 5 Occ=2.000000D+00 E=-4.732128D-01 27645 MO Center= -5.6D-18, -4.3D-17, -2.0D-18, r^2= 3.6D-01 27646 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27647 ----- ------------ --------------- ----- ------------ --------------- 27648 5 0.722216 1 Ne py 6 0.349218 1 Ne pz 27649 8 0.300032 1 Ne py 27650 27651 Vector 6 Occ=0.000000D+00 E= 8.254973D-01 27652 MO Center= 9.0D-19, -2.6D-18, -2.0D-17, r^2= 1.1D+00 27653 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27654 ----- ------------ --------------- ----- ------------ --------------- 27655 7 0.893033 1 Ne px 4 -0.655760 1 Ne px 27656 9 -0.579322 1 Ne pz 6 0.425400 1 Ne pz 27657 27658 Vector 7 Occ=0.000000D+00 E= 8.254973D-01 27659 MO Center= 1.7D-16, -4.2D-16, 1.9D-16, r^2= 1.1D+00 27660 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27661 ----- ------------ --------------- ----- ------------ --------------- 27662 8 0.934340 1 Ne py 5 -0.686092 1 Ne py 27663 7 -0.390767 1 Ne px 9 -0.360459 1 Ne pz 27664 4 0.286942 1 Ne px 6 0.264687 1 Ne pz 27665 27666 Vector 8 Occ=0.000000D+00 E= 8.254973D-01 27667 MO Center= 1.4D-16, 1.3D-16, 2.7D-16, r^2= 1.1D+00 27668 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27669 ----- ------------ --------------- ----- ------------ --------------- 27670 9 0.830708 1 Ne pz 6 -0.609994 1 Ne pz 27671 8 0.510030 1 Ne py 7 0.453226 1 Ne px 27672 5 -0.374518 1 Ne py 4 -0.332807 1 Ne px 27673 27674 Vector 9 Occ=0.000000D+00 E= 1.090744D+00 27675 MO Center= -3.1D-16, 1.6D-16, -3.9D-16, r^2= 9.2D-01 27676 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27677 ----- ------------ --------------- ----- ------------ --------------- 27678 3 2.599694 1 Ne s 2 -1.480949 1 Ne s 27679 10 -0.534044 1 Ne dxx 13 -0.534044 1 Ne dyy 27680 15 -0.534044 1 Ne dzz 27681 27682 Vector 10 Occ=0.000000D+00 E= 2.625273D+00 27683 MO Center= 1.0D-18, 4.9D-17, 1.4D-16, r^2= 4.1D-01 27684 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27685 ----- ------------ --------------- ----- ------------ --------------- 27686 14 1.563120 1 Ne dyz 12 0.653770 1 Ne dxz 27687 11 -0.333765 1 Ne dxy 27688 27689 Vector 11 Occ=0.000000D+00 E= 2.625273D+00 27690 MO Center= -5.3D-17, 2.1D-16, -9.5D-17, r^2= 4.1D-01 27691 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27692 ----- ------------ --------------- ----- ------------ --------------- 27693 11 1.375009 1 Ne dxy 12 -0.800873 1 Ne dxz 27694 14 0.616930 1 Ne dyz 10 -0.163438 1 Ne dxx 27695 27696 Vector 12 Occ=0.000000D+00 E= 2.625273D+00 27697 MO Center= 1.8D-16, 6.0D-17, -4.2D-18, r^2= 4.1D-01 27698 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27699 ----- ------------ --------------- ----- ------------ --------------- 27700 10 0.922830 1 Ne dxx 13 -0.759211 1 Ne dyy 27701 11 0.240136 1 Ne dxy 15 -0.163619 1 Ne dzz 27702 14 0.151349 1 Ne dyz 27703 27704 Vector 13 Occ=0.000000D+00 E= 2.625273D+00 27705 MO Center= -8.4D-17, -2.0D-18, -2.6D-17, r^2= 4.1D-01 27706 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27707 ----- ------------ --------------- ----- ------------ --------------- 27708 12 1.382412 1 Ne dxz 11 0.963960 1 Ne dxy 27709 14 -0.359648 1 Ne dyz 27710 27711 Vector 14 Occ=0.000000D+00 E= 2.625273D+00 27712 MO Center= 2.2D-17, 6.5D-17, 7.2D-17, r^2= 4.1D-01 27713 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27714 ----- ------------ --------------- ----- ------------ --------------- 27715 15 0.978194 1 Ne dzz 13 -0.634248 1 Ne dyy 27716 10 -0.343946 1 Ne dxx 14 -0.154272 1 Ne dyz 27717 27718 Vector 15 Occ=0.000000D+00 E= 4.813337D+00 27719 MO Center= -1.1D-17, 3.9D-17, 9.5D-18, r^2= 5.7D-01 27720 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27721 ----- ------------ --------------- ----- ------------ --------------- 27722 3 2.674293 1 Ne s 10 -1.421042 1 Ne dxx 27723 13 -1.421042 1 Ne dyy 15 -1.421042 1 Ne dzz 27724 1 -0.439673 1 Ne s 2 0.380729 1 Ne s 27725 27726 27727 Task times cpu: 0.2s wall: 0.2s 27728 27729 27730 NWChem Input Module 27731 ------------------- 27732 27733 27734 27735 NWChem DFT Module 27736 ----------------- 27737 27738 27739 27740 27741 Summary of "ao basis" -> "ao basis" (cartesian) 27742 ------------------------------------------------------------------------------ 27743 Tag Description Shells Functions and Types 27744 ---------------- ------------------------------ ------ --------------------- 27745 Ne user specified 6 15 3s2p1d 27746 27747 27748 Caching 1-el integrals 27749 27750 General Information 27751 ------------------- 27752 SCF calculation type: DFT 27753 Wavefunction type: closed shell. 27754 No. of atoms : 1 27755 No. of electrons : 10 27756 Alpha electrons : 5 27757 Beta electrons : 5 27758 Charge : 0 27759 Spin multiplicity: 1 27760 Use of symmetry is: off; symmetry adaption is: off 27761 Maximum number of iterations: 30 27762 AO basis - number of functions: 15 27763 number of shells: 6 27764 Convergence on energy requested: 1.00D-06 27765 Convergence on density requested: 1.00D-05 27766 Convergence on gradient requested: 5.00D-04 27767 27768 XC Information 27769 -------------- 27770 Slater Exchange Functional 1.000 local 27771 VWN V Correlation Functional 1.000 local 27772 27773 Grid Information 27774 ---------------- 27775 Grid used for XC integration: medium 27776 Radial quadrature: Mura-Knowles 27777 Angular quadrature: Lebedev. 27778 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 27779 --- ---------- --------- --------- --------- 27780 Ne 0.50 49 3.0 434 27781 Grid pruning is: on 27782 Number of quadrature shells: 49 27783 Spatial weights used: Erf1 27784 27785 Convergence Information 27786 ----------------------- 27787 Convergence aids based upon iterative change in 27788 total energy or number of iterations. 27789 Levelshifting, if invoked, occurs when the 27790 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 27791 DIIS, if invoked, will attempt to extrapolate 27792 using up to (NFOCK): 10 stored Fock matrices. 27793 27794 Damping( 0%) Levelshifting(0.5) DIIS 27795 --------------- ------------------- --------------- 27796 dE on: start ASAP start 27797 dE off: 2 iters 30 iters 30 iters 27798 27799 27800 Screening Tolerance Information 27801 ------------------------------- 27802 Density screening/tol_rho: 1.00D-10 27803 AO Gaussian exp screening on grid/accAOfunc: 14 27804 CD Gaussian exp screening on grid/accCDfunc: 20 27805 XC Gaussian exp screening on grid/accXCfunc: 20 27806 Schwarz screening/accCoul: 1.00D-08 27807 27808 ================================== 27809 === Current Density Functional === 27810 ================================== 27811 27812 1.00000000 TPSS (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) 27813 27814 Superposition of Atomic Density Guess 27815 ------------------------------------- 27816 27817 Sum of atomic energies: -128.50462544 27818 27819 Non-variational initial energy 27820 ------------------------------ 27821 27822 Total energy = -128.504625 27823 1-e energy = -182.542959 27824 2-e energy = 54.038334 27825 HOMO = -0.852610 27826 LUMO = 1.078259 27827 27828 Time after variat. SCF: 14.5 27829 Time prior to 1st pass: 14.5 27830 27831 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 27832 Record size in doubles = 12289 No. of grid_pts per rec = 3070 27833 Max. records in memory = 3 Max. recs in file = 253312716 27834 27835 27836 Memory utilization after 1st SCF pass: 27837 Heap Space remaining (MW): 13.07 13069003 27838 Stack Space remaining (MW): 13.11 13107024 27839 27840 convergence iter energy DeltaE RMS-Dens Diis-err time 27841 ---------------- ----- ----------------- --------- --------- --------- ------ 27842 d= 0,ls=0.0,diis 1 -128.9457428589 -1.29D+02 5.34D-03 3.56D-02 14.5 27843 d= 0,ls=0.0,diis 2 -128.9459533787 -2.11D-04 3.43D-03 6.40D-03 14.5 27844 d= 0,ls=0.0,diis 3 -128.9461700783 -2.17D-04 1.45D-03 3.33D-03 14.6 27845 d= 0,ls=0.0,diis 4 -128.9464105614 -2.40D-04 4.35D-06 2.93D-08 14.6 27846 d= 0,ls=0.0,diis 5 -128.9464105635 -2.15D-09 2.72D-08 1.21D-12 14.6 27847 27848 27849 Total DFT energy = -128.946410563534 27850 One electron energy = -182.401272021277 27851 Coulomb energy = 65.936715952602 27852 Exchange-Corr. energy = -12.481854494859 27853 Nuclear repulsion energy = 0.000000000000 27854 27855 Numeric. integr. density = 9.999999377490 27856 27857 Total iterative time = 0.2s 27858 27859 27860 27861 DFT Final Molecular Orbital Analysis 27862 ------------------------------------ 27863 27864 Vector 1 Occ=2.000000D+00 E=-3.066149D+01 27865 MO Center= 2.1D-18, 3.3D-18, 7.5D-19, r^2= 9.5D-03 27866 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27867 ----- ------------ --------------- ----- ------------ --------------- 27868 1 0.999665 1 Ne s 27869 27870 Vector 2 Occ=2.000000D+00 E=-1.356452D+00 27871 MO Center= 3.7D-17, -3.0D-17, -5.5D-17, r^2= 2.7D-01 27872 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27873 ----- ------------ --------------- ----- ------------ --------------- 27874 2 0.571258 1 Ne s 3 0.516036 1 Ne s 27875 1 -0.258756 1 Ne s 27876 27877 Vector 3 Occ=2.000000D+00 E=-4.897941D-01 27878 MO Center= -6.1D-18, -3.1D-17, -5.9D-18, r^2= 3.5D-01 27879 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27880 ----- ------------ --------------- ----- ------------ --------------- 27881 5 0.774033 1 Ne py 8 0.318876 1 Ne py 27882 6 -0.216685 1 Ne pz 27883 27884 Vector 4 Occ=2.000000D+00 E=-4.897941D-01 27885 MO Center= 1.2D-17, -1.3D-17, 4.9D-17, r^2= 3.5D-01 27886 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27887 ----- ------------ --------------- ----- ------------ --------------- 27888 6 0.772663 1 Ne pz 9 0.318311 1 Ne pz 27889 5 0.216478 1 Ne py 27890 27891 Vector 5 Occ=2.000000D+00 E=-4.897941D-01 27892 MO Center= -8.5D-17, 4.5D-17, 9.7D-17, r^2= 3.5D-01 27893 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27894 ----- ------------ --------------- ----- ------------ --------------- 27895 4 0.802410 1 Ne px 7 0.330566 1 Ne px 27896 27897 Vector 6 Occ=0.000000D+00 E= 8.019080D-01 27898 MO Center= 9.0D-18, 3.8D-16, 3.2D-17, r^2= 1.1D+00 27899 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27900 ----- ------------ --------------- ----- ------------ --------------- 27901 8 1.066836 1 Ne py 5 -0.781322 1 Ne py 27902 27903 Vector 7 Occ=0.000000D+00 E= 8.019080D-01 27904 MO Center= -1.6D-16, 7.9D-17, 2.2D-16, r^2= 1.1D+00 27905 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27906 ----- ------------ --------------- ----- ------------ --------------- 27907 9 0.892622 1 Ne pz 6 -0.653733 1 Ne pz 27908 7 -0.596696 1 Ne px 4 0.437005 1 Ne px 27909 27910 Vector 8 Occ=0.000000D+00 E= 8.019080D-01 27911 MO Center= -2.6D-16, 2.7D-17, -1.9D-16, r^2= 1.1D+00 27912 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27913 ----- ------------ --------------- ----- ------------ --------------- 27914 7 0.892615 1 Ne px 4 -0.653728 1 Ne px 27915 9 0.587874 1 Ne pz 6 -0.430543 1 Ne pz 27916 27917 Vector 9 Occ=0.000000D+00 E= 1.065888D+00 27918 MO Center= 3.4D-16, -2.7D-16, 2.2D-16, r^2= 9.2D-01 27919 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27920 ----- ------------ --------------- ----- ------------ --------------- 27921 3 2.610363 1 Ne s 2 -1.479052 1 Ne s 27922 10 -0.539513 1 Ne dxx 13 -0.539513 1 Ne dyy 27923 15 -0.539513 1 Ne dzz 27924 27925 Vector 10 Occ=0.000000D+00 E= 2.627345D+00 27926 MO Center= -7.4D-17, -6.7D-17, -6.3D-17, r^2= 4.1D-01 27927 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27928 ----- ------------ --------------- ----- ------------ --------------- 27929 14 1.399624 1 Ne dyz 12 0.787488 1 Ne dxz 27930 11 -0.344856 1 Ne dxy 13 -0.291147 1 Ne dyy 27931 10 0.254764 1 Ne dxx 27932 27933 Vector 11 Occ=0.000000D+00 E= 2.627345D+00 27934 MO Center= 6.1D-17, 4.5D-18, 2.8D-17, r^2= 4.1D-01 27935 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27936 ----- ------------ --------------- ----- ------------ --------------- 27937 11 0.994767 1 Ne dxy 14 0.757492 1 Ne dyz 27938 10 -0.618872 1 Ne dxx 13 0.573778 1 Ne dyy 27939 27940 Vector 12 Occ=0.000000D+00 E= 2.627345D+00 27941 MO Center= -1.2D-16, -1.4D-16, 1.8D-17, r^2= 4.1D-01 27942 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27943 ----- ------------ --------------- ----- ------------ --------------- 27944 11 1.345919 1 Ne dxy 13 -0.579471 1 Ne dyy 27945 10 0.497896 1 Ne dxx 27946 27947 Vector 13 Occ=0.000000D+00 E= 2.627345D+00 27948 MO Center= 2.3D-16, -6.7D-17, 5.9D-17, r^2= 4.1D-01 27949 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27950 ----- ------------ --------------- ----- ------------ --------------- 27951 12 1.536614 1 Ne dxz 14 -0.664796 1 Ne dyz 27952 11 0.254985 1 Ne dxy 13 0.207956 1 Ne dyy 27953 27954 Vector 14 Occ=0.000000D+00 E= 2.627345D+00 27955 MO Center= -4.0D-17, -5.3D-18, -5.1D-17, r^2= 4.1D-01 27956 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27957 ----- ------------ --------------- ----- ------------ --------------- 27958 15 0.991678 1 Ne dzz 10 -0.536728 1 Ne dxx 27959 13 -0.454950 1 Ne dyy 27960 27961 Vector 15 Occ=0.000000D+00 E= 4.800272D+00 27962 MO Center= 5.6D-18, 6.2D-18, 2.4D-20, r^2= 5.6D-01 27963 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27964 ----- ------------ --------------- ----- ------------ --------------- 27965 3 2.663710 1 Ne s 10 -1.418977 1 Ne dxx 27966 13 -1.418977 1 Ne dyy 15 -1.418977 1 Ne dzz 27967 1 -0.439058 1 Ne s 2 0.385834 1 Ne s 27968 27969 27970 Task times cpu: 0.2s wall: 0.2s 27971 27972 27973 NWChem Input Module 27974 ------------------- 27975 27976 27977 27978 NWChem DFT Module 27979 ----------------- 27980 27981 27982 27983 27984 Summary of "ao basis" -> "ao basis" (cartesian) 27985 ------------------------------------------------------------------------------ 27986 Tag Description Shells Functions and Types 27987 ---------------- ------------------------------ ------ --------------------- 27988 Ne user specified 6 15 3s2p1d 27989 27990 27991 Caching 1-el integrals 27992 27993 General Information 27994 ------------------- 27995 SCF calculation type: DFT 27996 Wavefunction type: closed shell. 27997 No. of atoms : 1 27998 No. of electrons : 10 27999 Alpha electrons : 5 28000 Beta electrons : 5 28001 Charge : 0 28002 Spin multiplicity: 1 28003 Use of symmetry is: off; symmetry adaption is: off 28004 Maximum number of iterations: 30 28005 AO basis - number of functions: 15 28006 number of shells: 6 28007 Convergence on energy requested: 1.00D-06 28008 Convergence on density requested: 1.00D-05 28009 Convergence on gradient requested: 5.00D-04 28010 28011 XC Information 28012 -------------- 28013 Slater Exchange Functional 1.000 local 28014 VWN V Correlation Functional 1.000 local 28015 28016 Grid Information 28017 ---------------- 28018 Grid used for XC integration: medium 28019 Radial quadrature: Mura-Knowles 28020 Angular quadrature: Lebedev. 28021 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 28022 --- ---------- --------- --------- --------- 28023 Ne 0.50 49 3.0 434 28024 Grid pruning is: on 28025 Number of quadrature shells: 49 28026 Spatial weights used: Erf1 28027 28028 Convergence Information 28029 ----------------------- 28030 Convergence aids based upon iterative change in 28031 total energy or number of iterations. 28032 Levelshifting, if invoked, occurs when the 28033 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 28034 DIIS, if invoked, will attempt to extrapolate 28035 using up to (NFOCK): 10 stored Fock matrices. 28036 28037 Damping( 0%) Levelshifting(0.5) DIIS 28038 --------------- ------------------- --------------- 28039 dE on: start ASAP start 28040 dE off: 2 iters 30 iters 30 iters 28041 28042 28043 Screening Tolerance Information 28044 ------------------------------- 28045 Density screening/tol_rho: 1.00D-10 28046 AO Gaussian exp screening on grid/accAOfunc: 14 28047 CD Gaussian exp screening on grid/accCDfunc: 20 28048 XC Gaussian exp screening on grid/accXCfunc: 20 28049 Schwarz screening/accCoul: 1.00D-08 28050 28051 ================================== 28052 === Current Density Functional === 28053 ================================== 28054 28055 0.10000000 Hartree-Fock Exchange 28056 1.00000000 TPSSH (VN Staveroverov, GE Scuseria, J Tao, JP Perdew, J.Chem.Phys. 119, 12129 (2003) doi:10.1063/1.1626543) 28057 28058 Superposition of Atomic Density Guess 28059 ------------------------------------- 28060 28061 Sum of atomic energies: -128.50462544 28062 28063 Non-variational initial energy 28064 ------------------------------ 28065 28066 Total energy = -128.504625 28067 1-e energy = -182.542959 28068 2-e energy = 54.038334 28069 HOMO = -0.852610 28070 LUMO = 1.078259 28071 28072 Time after variat. SCF: 14.7 28073 Time prior to 1st pass: 14.7 28074 28075 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 28076 Record size in doubles = 12289 No. of grid_pts per rec = 3070 28077 Max. records in memory = 3 Max. recs in file = 253312716 28078 28079 28080 Memory utilization after 1st SCF pass: 28081 Heap Space remaining (MW): 13.07 13069003 28082 Stack Space remaining (MW): 13.11 13107024 28083 28084 convergence iter energy DeltaE RMS-Dens Diis-err time 28085 ---------------- ----- ----------------- --------- --------- --------- ------ 28086 d= 0,ls=0.0,diis 1 -128.9369413894 -1.29D+02 4.28D-03 2.79D-02 14.7 28087 d= 0,ls=0.0,diis 2 -128.9371671548 -2.26D-04 2.56D-03 3.58D-03 14.8 28088 d= 0,ls=0.0,diis 3 -128.9372870472 -1.20D-04 1.09D-03 1.88D-03 14.8 28089 d= 0,ls=0.0,diis 4 -128.9374223191 -1.35D-04 3.10D-06 1.45D-08 14.8 28090 d= 0,ls=0.0,diis 5 -128.9374223201 -1.07D-09 6.50D-08 6.94D-12 14.9 28091 28092 28093 Total DFT energy = -128.937422320149 28094 One electron energy = -182.428356097233 28095 Coulomb energy = 65.968062446222 28096 Exchange-Corr. energy = -12.477128669138 28097 Nuclear repulsion energy = 0.000000000000 28098 28099 Numeric. integr. density = 9.999999380242 28100 28101 Total iterative time = 0.2s 28102 28103 28104 28105 DFT Final Molecular Orbital Analysis 28106 ------------------------------------ 28107 28108 Vector 1 Occ=2.000000D+00 E=-3.087027D+01 28109 MO Center= -2.5D-18, -2.8D-18, 3.4D-19, r^2= 9.5D-03 28110 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28111 ----- ------------ --------------- ----- ------------ --------------- 28112 1 0.999735 1 Ne s 28113 28114 Vector 2 Occ=2.000000D+00 E=-1.418111D+00 28115 MO Center= 4.1D-17, -8.0D-18, -4.6D-17, r^2= 2.7D-01 28116 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28117 ----- ------------ --------------- ----- ------------ --------------- 28118 2 0.572232 1 Ne s 3 0.512807 1 Ne s 28119 1 -0.258557 1 Ne s 28120 28121 Vector 3 Occ=2.000000D+00 E=-5.297563D-01 28122 MO Center= -1.2D-17, 2.6D-17, -9.0D-17, r^2= 3.5D-01 28123 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28124 ----- ------------ --------------- ----- ------------ --------------- 28125 4 0.720483 1 Ne px 5 0.342581 1 Ne py 28126 7 0.295964 1 Ne px 28127 28128 Vector 4 Occ=2.000000D+00 E=-5.297563D-01 28129 MO Center= -4.3D-18, 7.3D-17, 1.5D-18, r^2= 3.5D-01 28130 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28131 ----- ------------ --------------- ----- ------------ --------------- 28132 6 0.786543 1 Ne pz 9 0.323100 1 Ne pz 28133 5 -0.164865 1 Ne py 28134 28135 Vector 5 Occ=2.000000D+00 E=-5.297563D-01 28136 MO Center= -2.9D-17, 3.3D-17, 7.4D-18, r^2= 3.5D-01 28137 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28138 ----- ------------ --------------- ----- ------------ --------------- 28139 5 0.708805 1 Ne py 4 -0.355998 1 Ne px 28140 8 0.291167 1 Ne py 28141 28142 Vector 6 Occ=0.000000D+00 E= 8.276976D-01 28143 MO Center= -6.6D-17, -1.4D-17, 3.4D-16, r^2= 1.1D+00 28144 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28145 ----- ------------ --------------- ----- ------------ --------------- 28146 9 1.034924 1 Ne pz 6 -0.757268 1 Ne pz 28147 7 -0.274779 1 Ne px 4 0.201060 1 Ne px 28148 28149 Vector 7 Occ=0.000000D+00 E= 8.276976D-01 28150 MO Center= 3.1D-16, -1.5D-16, 8.3D-17, r^2= 1.1D+00 28151 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28152 ----- ------------ --------------- ----- ------------ --------------- 28153 7 0.951893 1 Ne px 4 -0.696514 1 Ne px 28154 8 -0.456908 1 Ne py 5 0.334326 1 Ne py 28155 9 0.206534 1 Ne pz 6 -0.151124 1 Ne pz 28156 28157 Vector 8 Occ=0.000000D+00 E= 8.276976D-01 28158 MO Center= -2.3D-16, -5.2D-16, -1.2D-16, r^2= 1.1D+00 28159 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28160 ----- ------------ --------------- ----- ------------ --------------- 28161 8 0.968404 1 Ne py 5 -0.708595 1 Ne py 28162 7 0.419425 1 Ne px 4 -0.306899 1 Ne px 28163 9 0.209280 1 Ne pz 6 -0.153133 1 Ne pz 28164 28165 Vector 9 Occ=0.000000D+00 E= 1.090604D+00 28166 MO Center= 6.3D-17, 7.5D-16, -3.8D-16, r^2= 9.2D-01 28167 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28168 ----- ------------ --------------- ----- ------------ --------------- 28169 3 2.617666 1 Ne s 2 -1.477602 1 Ne s 28170 10 -0.543190 1 Ne dxx 13 -0.543190 1 Ne dyy 28171 15 -0.543190 1 Ne dzz 28172 28173 Vector 10 Occ=0.000000D+00 E= 2.662752D+00 28174 MO Center= -1.7D-16, 1.1D-16, -1.2D-16, r^2= 4.1D-01 28175 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28176 ----- ------------ --------------- ----- ------------ --------------- 28177 14 1.405984 1 Ne dyz 11 0.836840 1 Ne dxy 28178 12 -0.467589 1 Ne dxz 13 -0.186390 1 Ne dyy 28179 28180 Vector 11 Occ=0.000000D+00 E= 2.662752D+00 28181 MO Center= 8.2D-18, -8.7D-17, -8.3D-18, r^2= 4.1D-01 28182 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28183 ----- ------------ --------------- ----- ------------ --------------- 28184 13 0.912944 1 Ne dyy 10 -0.761031 1 Ne dxx 28185 11 0.276676 1 Ne dxy 14 0.220605 1 Ne dyz 28186 15 -0.151912 1 Ne dzz 28187 28188 Vector 12 Occ=0.000000D+00 E= 2.662752D+00 28189 MO Center= -2.0D-17, 7.3D-17, -2.5D-17, r^2= 4.1D-01 28190 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28191 ----- ------------ --------------- ----- ------------ --------------- 28192 11 1.296136 1 Ne dxy 14 -0.950756 1 Ne dyz 28193 12 -0.366956 1 Ne dxz 15 0.306261 1 Ne dzz 28194 10 -0.156708 1 Ne dxx 28195 28196 Vector 13 Occ=0.000000D+00 E= 2.662752D+00 28197 MO Center= 9.4D-18, -3.9D-17, 1.6D-16, r^2= 4.1D-01 28198 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28199 ----- ------------ --------------- ----- ------------ --------------- 28200 12 1.414383 1 Ne dxz 15 0.545975 1 Ne dzz 28201 10 -0.289621 1 Ne dxx 13 -0.256354 1 Ne dyy 28202 14 0.253767 1 Ne dyz 11 0.199374 1 Ne dxy 28203 28204 Vector 14 Occ=0.000000D+00 E= 2.662752D+00 28205 MO Center= -3.7D-16, -1.7D-16, 4.2D-17, r^2= 4.1D-01 28206 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28207 ----- ------------ --------------- ----- ------------ --------------- 28208 12 0.801787 1 Ne dxz 15 -0.759585 1 Ne dzz 28209 11 0.709529 1 Ne dxy 10 0.550517 1 Ne dxx 28210 13 0.209068 1 Ne dyy 28211 28212 Vector 15 Occ=0.000000D+00 E= 4.851436D+00 28213 MO Center= -1.2D-17, 2.9D-17, -3.1D-17, r^2= 5.6D-01 28214 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28215 ----- ------------ --------------- ----- ------------ --------------- 28216 3 2.657158 1 Ne s 10 -1.417570 1 Ne dxx 28217 13 -1.417570 1 Ne dyy 15 -1.417570 1 Ne dzz 28218 1 -0.439037 1 Ne s 2 0.389928 1 Ne s 28219 28220 28221 Task times cpu: 0.2s wall: 0.2s 28222 28223 28224 NWChem Input Module 28225 ------------------- 28226 28227 28228 28229 NWChem DFT Module 28230 ----------------- 28231 28232 28233 28234 28235 Summary of "ao basis" -> "ao basis" (cartesian) 28236 ------------------------------------------------------------------------------ 28237 Tag Description Shells Functions and Types 28238 ---------------- ------------------------------ ------ --------------------- 28239 Ne user specified 6 15 3s2p1d 28240 28241 28242 Caching 1-el integrals 28243 28244 General Information 28245 ------------------- 28246 SCF calculation type: DFT 28247 Wavefunction type: closed shell. 28248 No. of atoms : 1 28249 No. of electrons : 10 28250 Alpha electrons : 5 28251 Beta electrons : 5 28252 Charge : 0 28253 Spin multiplicity: 1 28254 Use of symmetry is: off; symmetry adaption is: off 28255 Maximum number of iterations: 30 28256 AO basis - number of functions: 15 28257 number of shells: 6 28258 Convergence on energy requested: 1.00D-06 28259 Convergence on density requested: 1.00D-05 28260 Convergence on gradient requested: 5.00D-04 28261 28262 XC Information 28263 -------------- 28264 Slater Exchange Functional 1.000 local 28265 VWN V Correlation Functional 1.000 local 28266 28267 Grid Information 28268 ---------------- 28269 Grid used for XC integration: medium 28270 Radial quadrature: Mura-Knowles 28271 Angular quadrature: Lebedev. 28272 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 28273 --- ---------- --------- --------- --------- 28274 Ne 0.50 49 3.0 434 28275 Grid pruning is: on 28276 Number of quadrature shells: 49 28277 Spatial weights used: Erf1 28278 28279 Convergence Information 28280 ----------------------- 28281 Convergence aids based upon iterative change in 28282 total energy or number of iterations. 28283 Levelshifting, if invoked, occurs when the 28284 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 28285 DIIS, if invoked, will attempt to extrapolate 28286 using up to (NFOCK): 10 stored Fock matrices. 28287 28288 Damping( 0%) Levelshifting(0.5) DIIS 28289 --------------- ------------------- --------------- 28290 dE on: start ASAP start 28291 dE off: 2 iters 30 iters 30 iters 28292 28293 28294 Screening Tolerance Information 28295 ------------------------------- 28296 Density screening/tol_rho: 1.00D-10 28297 AO Gaussian exp screening on grid/accAOfunc: 14 28298 CD Gaussian exp screening on grid/accCDfunc: 20 28299 XC Gaussian exp screening on grid/accXCfunc: 20 28300 Schwarz screening/accCoul: 1.00D-08 28301 28302 ================================== 28303 === Current Density Functional === 28304 ================================== 28305 28306 1.00000000 KT1 (TW Keal, DJ Tozer, J.Chem.Phys. 119, 3015 (2003) doi:10.1063/1.1590634) 28307 28308 Superposition of Atomic Density Guess 28309 ------------------------------------- 28310 28311 Sum of atomic energies: -128.50462544 28312 28313 Non-variational initial energy 28314 ------------------------------ 28315 28316 Total energy = -128.504625 28317 1-e energy = -182.542959 28318 2-e energy = 54.038334 28319 HOMO = -0.852610 28320 LUMO = 1.078259 28321 28322 Time after variat. SCF: 14.9 28323 Time prior to 1st pass: 14.9 28324 28325 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 28326 Record size in doubles = 12289 No. of grid_pts per rec = 3070 28327 Max. records in memory = 3 Max. recs in file = 253312716 28328 28329 28330 Memory utilization after 1st SCF pass: 28331 Heap Space remaining (MW): 13.07 13069003 28332 Stack Space remaining (MW): 13.11 13107024 28333 28334 convergence iter energy DeltaE RMS-Dens Diis-err time 28335 ---------------- ----- ----------------- --------- --------- --------- ------ 28336 d= 0,ls=0.0,diis 1 -129.9280298274 -1.30D+02 7.10D-03 4.04D-02 14.9 28337 d= 0,ls=0.0,diis 2 -129.9291685314 -1.14D-03 2.27D-03 1.63D-03 14.9 28338 d= 0,ls=0.0,diis 3 -129.9291182165 5.03D-05 1.24D-03 2.34D-03 15.0 28339 d= 0,ls=0.0,diis 4 -129.9292886140 -1.70D-04 5.85D-06 5.71D-08 15.0 28340 d= 0,ls=0.0,diis 5 -129.9292886180 -4.01D-09 2.47D-08 9.94D-13 15.0 28341 28342 28343 Total DFT energy = -129.929288618042 28344 One electron energy = -182.473205701001 28345 Coulomb energy = 66.028537769206 28346 Exchange-Corr. energy = -13.484620686246 28347 Nuclear repulsion energy = 0.000000000000 28348 28349 Numeric. integr. density = 9.999999375291 28350 28351 Total iterative time = 0.1s 28352 28353 28354 28355 DFT Final Molecular Orbital Analysis 28356 ------------------------------------ 28357 28358 Vector 1 Occ=2.000000D+00 E=-3.083016D+01 28359 MO Center= -2.8D-18, 1.9D-18, -1.3D-19, r^2= 9.4D-03 28360 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28361 ----- ------------ --------------- ----- ------------ --------------- 28362 1 1.001432 1 Ne s 28363 28364 Vector 2 Occ=2.000000D+00 E=-1.350749D+00 28365 MO Center= 8.7D-17, -6.7D-17, 4.0D-17, r^2= 2.7D-01 28366 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28367 ----- ------------ --------------- ----- ------------ --------------- 28368 2 0.580224 1 Ne s 3 0.521703 1 Ne s 28369 1 -0.259299 1 Ne s 28370 28371 Vector 3 Occ=2.000000D+00 E=-4.803192D-01 28372 MO Center= -3.0D-17, 4.3D-17, -1.7D-17, r^2= 3.5D-01 28373 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28374 ----- ------------ --------------- ----- ------------ --------------- 28375 5 0.574198 1 Ne py 4 -0.417523 1 Ne px 28376 6 -0.376004 1 Ne pz 8 0.237088 1 Ne py 28377 7 -0.172396 1 Ne px 9 -0.155253 1 Ne pz 28378 28379 Vector 4 Occ=2.000000D+00 E=-4.803192D-01 28380 MO Center= -5.9D-17, -4.1D-17, -9.6D-17, r^2= 3.5D-01 28381 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28382 ----- ------------ --------------- ----- ------------ --------------- 28383 5 0.552871 1 Ne py 6 0.484540 1 Ne pz 28384 4 0.323979 1 Ne px 8 0.228282 1 Ne py 28385 9 0.200068 1 Ne pz 28386 28387 Vector 5 Occ=2.000000D+00 E=-4.803192D-01 28388 MO Center= -1.9D-17, 5.3D-17, 9.0D-17, r^2= 3.5D-01 28389 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28390 ----- ------------ --------------- ----- ------------ --------------- 28391 4 0.605079 1 Ne px 6 -0.518893 1 Ne pz 28392 7 0.249839 1 Ne px 9 -0.214252 1 Ne pz 28393 28394 Vector 6 Occ=0.000000D+00 E= 7.814405D-01 28395 MO Center= 3.4D-16, -9.1D-17, 7.9D-17, r^2= 1.1D+00 28396 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28397 ----- ------------ --------------- ----- ------------ --------------- 28398 7 0.978758 1 Ne px 4 -0.717328 1 Ne px 28399 9 0.357639 1 Ne pz 8 -0.266051 1 Ne py 28400 6 -0.262112 1 Ne pz 5 0.194988 1 Ne py 28401 28402 Vector 7 Occ=0.000000D+00 E= 7.814405D-01 28403 MO Center= 2.0D-16, 3.7D-16, -3.0D-16, r^2= 1.1D+00 28404 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28405 ----- ------------ --------------- ----- ------------ --------------- 28406 8 0.764760 1 Ne py 9 -0.619146 1 Ne pz 28407 5 -0.560489 1 Ne py 6 0.453770 1 Ne pz 28408 7 0.434117 1 Ne px 4 -0.318163 1 Ne px 28409 28410 Vector 8 Occ=0.000000D+00 E= 7.814405D-01 28411 MO Center= 2.8D-17, -2.2D-16, -2.1D-16, r^2= 1.1D+00 28412 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28413 ----- ------------ --------------- ----- ------------ --------------- 28414 9 0.803374 1 Ne pz 8 0.707825 1 Ne py 28415 6 -0.588790 1 Ne pz 5 -0.518762 1 Ne py 28416 28417 Vector 9 Occ=0.000000D+00 E= 1.038530D+00 28418 MO Center= -5.3D-16, -4.5D-18, 3.4D-16, r^2= 9.2D-01 28419 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28420 ----- ------------ --------------- ----- ------------ --------------- 28421 3 2.612104 1 Ne s 2 -1.476606 1 Ne s 28422 10 -0.539225 1 Ne dxx 13 -0.539225 1 Ne dyy 28423 15 -0.539225 1 Ne dzz 28424 28425 Vector 10 Occ=0.000000D+00 E= 2.606017D+00 28426 MO Center= -2.0D-16, -7.5D-17, -1.4D-16, r^2= 4.1D-01 28427 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28428 ----- ------------ --------------- ----- ------------ --------------- 28429 14 1.156949 1 Ne dyz 11 1.035969 1 Ne dxy 28430 12 -0.726550 1 Ne dxz 28431 28432 Vector 11 Occ=0.000000D+00 E= 2.606017D+00 28433 MO Center= 7.8D-17, -7.0D-17, 1.0D-17, r^2= 4.1D-01 28434 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28435 ----- ------------ --------------- ----- ------------ --------------- 28436 13 0.959722 1 Ne dyy 10 -0.540302 1 Ne dxx 28437 15 -0.419420 1 Ne dzz 11 0.335150 1 Ne dxy 28438 14 -0.328240 1 Ne dyz 28439 28440 Vector 12 Occ=0.000000D+00 E= 2.606017D+00 28441 MO Center= -9.8D-17, -4.6D-17, 1.4D-16, r^2= 4.1D-01 28442 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28443 ----- ------------ --------------- ----- ------------ --------------- 28444 12 1.159880 1 Ne dxz 14 1.141951 1 Ne dyz 28445 11 -0.393374 1 Ne dxy 10 -0.246540 1 Ne dxx 28446 13 0.181444 1 Ne dyy 28447 28448 Vector 13 Occ=0.000000D+00 E= 2.606017D+00 28449 MO Center= -7.8D-17, -3.4D-18, -2.1D-17, r^2= 4.1D-01 28450 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28451 ----- ------------ --------------- ----- ------------ --------------- 28452 11 1.245512 1 Ne dxy 12 0.798567 1 Ne dxz 28453 14 -0.464903 1 Ne dyz 15 0.445172 1 Ne dzz 28454 10 -0.231545 1 Ne dxx 13 -0.213627 1 Ne dyy 28455 28456 Vector 14 Occ=0.000000D+00 E= 2.606017D+00 28457 MO Center= 3.7D-16, 1.1D-16, 3.0D-16, r^2= 4.1D-01 28458 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28459 ----- ------------ --------------- ----- ------------ --------------- 28460 15 -0.778079 1 Ne dzz 10 0.761486 1 Ne dxx 28461 12 0.697834 1 Ne dxz 11 0.329241 1 Ne dxy 28462 14 -0.183140 1 Ne dyz 28463 28464 Vector 15 Occ=0.000000D+00 E= 4.722782D+00 28465 MO Center= 1.9D-18, -2.3D-17, 5.7D-18, r^2= 5.6D-01 28466 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28467 ----- ------------ --------------- ----- ------------ --------------- 28468 3 2.660870 1 Ne s 10 -1.419075 1 Ne dxx 28469 13 -1.419075 1 Ne dyy 15 -1.419075 1 Ne dzz 28470 1 -0.434714 1 Ne s 2 0.381831 1 Ne s 28471 28472 28473 Task times cpu: 0.1s wall: 0.1s 28474 28475 28476 NWChem Input Module 28477 ------------------- 28478 28479 28480 28481 NWChem DFT Module 28482 ----------------- 28483 28484 28485 28486 28487 Summary of "ao basis" -> "ao basis" (cartesian) 28488 ------------------------------------------------------------------------------ 28489 Tag Description Shells Functions and Types 28490 ---------------- ------------------------------ ------ --------------------- 28491 Ne user specified 6 15 3s2p1d 28492 28493 28494 Caching 1-el integrals 28495 28496 General Information 28497 ------------------- 28498 SCF calculation type: DFT 28499 Wavefunction type: closed shell. 28500 No. of atoms : 1 28501 No. of electrons : 10 28502 Alpha electrons : 5 28503 Beta electrons : 5 28504 Charge : 0 28505 Spin multiplicity: 1 28506 Use of symmetry is: off; symmetry adaption is: off 28507 Maximum number of iterations: 30 28508 AO basis - number of functions: 15 28509 number of shells: 6 28510 Convergence on energy requested: 1.00D-06 28511 Convergence on density requested: 1.00D-05 28512 Convergence on gradient requested: 5.00D-04 28513 28514 XC Information 28515 -------------- 28516 Slater Exchange Functional 1.000 local 28517 VWN V Correlation Functional 1.000 local 28518 28519 Grid Information 28520 ---------------- 28521 Grid used for XC integration: medium 28522 Radial quadrature: Mura-Knowles 28523 Angular quadrature: Lebedev. 28524 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 28525 --- ---------- --------- --------- --------- 28526 Ne 0.50 49 3.0 434 28527 Grid pruning is: on 28528 Number of quadrature shells: 49 28529 Spatial weights used: Erf1 28530 28531 Convergence Information 28532 ----------------------- 28533 Convergence aids based upon iterative change in 28534 total energy or number of iterations. 28535 Levelshifting, if invoked, occurs when the 28536 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 28537 DIIS, if invoked, will attempt to extrapolate 28538 using up to (NFOCK): 10 stored Fock matrices. 28539 28540 Damping( 0%) Levelshifting(0.5) DIIS 28541 --------------- ------------------- --------------- 28542 dE on: start ASAP start 28543 dE off: 2 iters 30 iters 30 iters 28544 28545 28546 Screening Tolerance Information 28547 ------------------------------- 28548 Density screening/tol_rho: 1.00D-10 28549 AO Gaussian exp screening on grid/accAOfunc: 14 28550 CD Gaussian exp screening on grid/accCDfunc: 20 28551 XC Gaussian exp screening on grid/accXCfunc: 20 28552 Schwarz screening/accCoul: 1.00D-08 28553 28554 ================================== 28555 === Current Density Functional === 28556 ================================== 28557 28558 1.00000000 KT2 (TW Keal, DJ Tozer, J.Chem.Phys. 119, 3015 (2003) doi:10.1063/1.1590634) 28559 28560 Superposition of Atomic Density Guess 28561 ------------------------------------- 28562 28563 Sum of atomic energies: -128.50462544 28564 28565 Non-variational initial energy 28566 ------------------------------ 28567 28568 Total energy = -128.504625 28569 1-e energy = -182.542959 28570 2-e energy = 54.038334 28571 HOMO = -0.852610 28572 LUMO = 1.078259 28573 28574 Time after variat. SCF: 15.0 28575 Time prior to 1st pass: 15.0 28576 28577 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 28578 Record size in doubles = 12289 No. of grid_pts per rec = 3070 28579 Max. records in memory = 3 Max. recs in file = 253312716 28580 28581 28582 Memory utilization after 1st SCF pass: 28583 Heap Space remaining (MW): 13.07 13069003 28584 Stack Space remaining (MW): 13.11 13107024 28585 28586 convergence iter energy DeltaE RMS-Dens Diis-err time 28587 ---------------- ----- ----------------- --------- --------- --------- ------ 28588 d= 0,ls=0.0,diis 1 -130.4042203611 -1.30D+02 7.70D-03 9.69D-02 15.0 28589 d= 0,ls=0.0,diis 2 -130.4054562553 -1.24D-03 5.08D-03 1.31D-02 15.1 28590 d= 0,ls=0.0,diis 3 -130.4058844649 -4.28D-04 2.15D-03 7.11D-03 15.1 28591 d= 0,ls=0.0,diis 4 -130.4064048168 -5.20D-04 9.83D-06 1.61D-07 15.1 28592 d= 0,ls=0.0,diis 5 -130.4064048281 -1.13D-08 1.40D-08 2.60D-13 15.1 28593 28594 28595 Total DFT energy = -130.406404828111 28596 One electron energy = -182.765839289153 28597 Coulomb energy = 66.368722561962 28598 Exchange-Corr. energy = -14.009288100920 28599 Nuclear repulsion energy = 0.000000000000 28600 28601 Numeric. integr. density = 9.999999404881 28602 28603 Total iterative time = 0.1s 28604 28605 28606 28607 DFT Final Molecular Orbital Analysis 28608 ------------------------------------ 28609 28610 Vector 1 Occ=2.000000D+00 E=-3.097601D+01 28611 MO Center= -2.2D-18, 4.7D-18, 2.9D-18, r^2= 9.4D-03 28612 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28613 ----- ------------ --------------- ----- ------------ --------------- 28614 1 1.002020 1 Ne s 28615 28616 Vector 2 Occ=2.000000D+00 E=-1.364861D+00 28617 MO Center= 8.8D-17, -4.4D-18, 8.0D-18, r^2= 2.7D-01 28618 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28619 ----- ------------ --------------- ----- ------------ --------------- 28620 2 0.585881 1 Ne s 3 0.517593 1 Ne s 28621 1 -0.259271 1 Ne s 28622 28623 Vector 3 Occ=2.000000D+00 E=-4.904658D-01 28624 MO Center= 2.0D-17, -2.3D-17, 4.5D-17, r^2= 3.5D-01 28625 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28626 ----- ------------ --------------- ----- ------------ --------------- 28627 4 0.768836 1 Ne px 7 0.307606 1 Ne px 28628 5 -0.215488 1 Ne py 28629 28630 Vector 4 Occ=2.000000D+00 E=-4.904658D-01 28631 MO Center= -3.1D-17, -9.8D-17, 4.9D-17, r^2= 3.5D-01 28632 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28633 ----- ------------ --------------- ----- ------------ --------------- 28634 5 0.777103 1 Ne py 8 0.310914 1 Ne py 28635 4 0.199985 1 Ne px 28636 28637 Vector 5 Occ=2.000000D+00 E=-4.904658D-01 28638 MO Center= -1.0D-17, 3.1D-17, -4.8D-17, r^2= 3.5D-01 28639 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28640 ----- ------------ --------------- ----- ------------ --------------- 28641 6 0.791613 1 Ne pz 9 0.316719 1 Ne pz 28642 4 0.153863 1 Ne px 28643 28644 Vector 6 Occ=0.000000D+00 E= 7.803362D-01 28645 MO Center= -4.2D-16, 1.2D-16, 9.7D-17, r^2= 1.1D+00 28646 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28647 ----- ------------ --------------- ----- ------------ --------------- 28648 7 1.011735 1 Ne px 4 -0.734229 1 Ne px 28649 8 -0.284681 1 Ne py 9 -0.239222 1 Ne pz 28650 5 0.206597 1 Ne py 6 0.173606 1 Ne pz 28651 28652 Vector 7 Occ=0.000000D+00 E= 7.803362D-01 28653 MO Center= 9.4D-17, 5.1D-16, 4.4D-17, r^2= 1.1D+00 28654 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28655 ----- ------------ --------------- ----- ------------ --------------- 28656 8 1.035659 1 Ne py 5 -0.751591 1 Ne py 28657 7 0.297647 1 Ne px 4 -0.216006 1 Ne px 28658 28659 Vector 8 Occ=0.000000D+00 E= 7.803362D-01 28660 MO Center= 6.4D-17, -3.6D-17, 2.2D-16, r^2= 1.1D+00 28661 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28662 ----- ------------ --------------- ----- ------------ --------------- 28663 9 1.050693 1 Ne pz 6 -0.762502 1 Ne pz 28664 7 0.222883 1 Ne px 4 -0.161749 1 Ne px 28665 28666 Vector 9 Occ=0.000000D+00 E= 1.039269D+00 28667 MO Center= 1.4D-16, -4.6D-16, -5.5D-16, r^2= 9.2D-01 28668 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28669 ----- ------------ --------------- ----- ------------ --------------- 28670 3 2.608090 1 Ne s 2 -1.475460 1 Ne s 28671 10 -0.536161 1 Ne dxx 13 -0.536161 1 Ne dyy 28672 15 -0.536161 1 Ne dzz 28673 28674 Vector 10 Occ=0.000000D+00 E= 2.602561D+00 28675 MO Center= 1.8D-16, -5.9D-18, -8.9D-17, r^2= 4.1D-01 28676 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28677 ----- ------------ --------------- ----- ------------ --------------- 28678 13 0.796157 1 Ne dyy 10 -0.715516 1 Ne dxx 28679 12 0.621852 1 Ne dxz 14 0.555518 1 Ne dyz 28680 28681 Vector 11 Occ=0.000000D+00 E= 2.602561D+00 28682 MO Center= -7.0D-17, -1.3D-16, 5.0D-17, r^2= 4.1D-01 28683 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28684 ----- ------------ --------------- ----- ------------ --------------- 28685 14 1.168575 1 Ne dyz 12 0.922996 1 Ne dxz 28686 13 -0.440823 1 Ne dyy 10 0.356142 1 Ne dxx 28687 11 -0.354746 1 Ne dxy 28688 28689 Vector 12 Occ=0.000000D+00 E= 2.602561D+00 28690 MO Center= -1.3D-16, 1.3D-16, 1.3D-16, r^2= 4.1D-01 28691 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28692 ----- ------------ --------------- ----- ------------ --------------- 28693 14 -1.116196 1 Ne dyz 12 1.103773 1 Ne dxz 28694 11 -0.722004 1 Ne dxy 28695 28696 Vector 13 Occ=0.000000D+00 E= 2.602561D+00 28697 MO Center= 1.9D-16, -9.4D-17, -2.2D-17, r^2= 4.1D-01 28698 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28699 ----- ------------ --------------- ----- ------------ --------------- 28700 11 1.524883 1 Ne dxy 12 0.736206 1 Ne dxz 28701 14 -0.265163 1 Ne dyz 28702 28703 Vector 14 Occ=0.000000D+00 E= 2.602561D+00 28704 MO Center= -2.3D-17, -5.1D-17, -1.6D-16, r^2= 4.1D-01 28705 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28706 ----- ------------ --------------- ----- ------------ --------------- 28707 15 0.986412 1 Ne dzz 10 -0.596550 1 Ne dxx 28708 13 -0.389862 1 Ne dyy 11 -0.166020 1 Ne dxy 28709 28710 Vector 15 Occ=0.000000D+00 E= 4.708271D+00 28711 MO Center= 3.0D-17, 6.5D-19, -2.4D-17, r^2= 5.6D-01 28712 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28713 ----- ------------ --------------- ----- ------------ --------------- 28714 3 2.665595 1 Ne s 10 -1.420228 1 Ne dxx 28715 13 -1.420228 1 Ne dyy 15 -1.420228 1 Ne dzz 28716 1 -0.433378 1 Ne s 2 0.377599 1 Ne s 28717 28718 28719 Task times cpu: 0.1s wall: 0.1s 28720 28721 28722 NWChem Input Module 28723 ------------------- 28724 28725 28726 28727 NWChem DFT Module 28728 ----------------- 28729 28730 28731 28732 28733 Summary of "ao basis" -> "ao basis" (cartesian) 28734 ------------------------------------------------------------------------------ 28735 Tag Description Shells Functions and Types 28736 ---------------- ------------------------------ ------ --------------------- 28737 Ne user specified 6 15 3s2p1d 28738 28739 28740 Caching 1-el integrals 28741 28742 General Information 28743 ------------------- 28744 SCF calculation type: DFT 28745 Wavefunction type: closed shell. 28746 No. of atoms : 1 28747 No. of electrons : 10 28748 Alpha electrons : 5 28749 Beta electrons : 5 28750 Charge : 0 28751 Spin multiplicity: 1 28752 Use of symmetry is: off; symmetry adaption is: off 28753 Maximum number of iterations: 30 28754 AO basis - number of functions: 15 28755 number of shells: 6 28756 Convergence on energy requested: 1.00D-06 28757 Convergence on density requested: 1.00D-05 28758 Convergence on gradient requested: 5.00D-04 28759 28760 XC Information 28761 -------------- 28762 Slater Exchange Functional 1.000 local 28763 VWN V Correlation Functional 1.000 local 28764 28765 Grid Information 28766 ---------------- 28767 Grid used for XC integration: medium 28768 Radial quadrature: Mura-Knowles 28769 Angular quadrature: Lebedev. 28770 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 28771 --- ---------- --------- --------- --------- 28772 Ne 0.50 49 3.0 434 28773 Grid pruning is: on 28774 Number of quadrature shells: 49 28775 Spatial weights used: Erf1 28776 28777 Convergence Information 28778 ----------------------- 28779 Convergence aids based upon iterative change in 28780 total energy or number of iterations. 28781 Levelshifting, if invoked, occurs when the 28782 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 28783 DIIS, if invoked, will attempt to extrapolate 28784 using up to (NFOCK): 10 stored Fock matrices. 28785 28786 Damping( 0%) Levelshifting(0.5) DIIS 28787 --------------- ------------------- --------------- 28788 dE on: start ASAP start 28789 dE off: 2 iters 30 iters 30 iters 28790 28791 28792 Screening Tolerance Information 28793 ------------------------------- 28794 Density screening/tol_rho: 1.00D-10 28795 AO Gaussian exp screening on grid/accAOfunc: 14 28796 CD Gaussian exp screening on grid/accCDfunc: 20 28797 XC Gaussian exp screening on grid/accXCfunc: 20 28798 Schwarz screening/accCoul: 1.00D-08 28799 28800 ================================== 28801 === Current Density Functional === 28802 ================================== 28803 28804 0.28000000 Hartree-Fock Exchange 28805 1.00000000 M05 (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) 28806 28807 Superposition of Atomic Density Guess 28808 ------------------------------------- 28809 28810 Sum of atomic energies: -128.50462544 28811 28812 Non-variational initial energy 28813 ------------------------------ 28814 28815 Total energy = -128.504625 28816 1-e energy = -182.542959 28817 2-e energy = 54.038334 28818 HOMO = -0.852610 28819 LUMO = 1.078259 28820 28821 Time after variat. SCF: 15.1 28822 Time prior to 1st pass: 15.1 28823 28824 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 28825 Record size in doubles = 12289 No. of grid_pts per rec = 3070 28826 Max. records in memory = 3 Max. recs in file = 253312716 28827 28828 28829 Memory utilization after 1st SCF pass: 28830 Heap Space remaining (MW): 13.07 13069003 28831 Stack Space remaining (MW): 13.11 13107024 28832 28833 convergence iter energy DeltaE RMS-Dens Diis-err time 28834 ---------------- ----- ----------------- --------- --------- --------- ------ 28835 d= 0,ls=0.0,diis 1 -128.9251396913 -1.29D+02 1.60D-03 3.05D-02 15.2 28836 d= 0,ls=0.0,diis 2 -128.9253825850 -2.43D-04 6.28D-04 1.87D-04 15.2 28837 d= 0,ls=0.0,diis 3 -128.9253838854 -1.30D-06 3.20D-04 1.53D-04 15.2 28838 d= 0,ls=0.0,diis 4 -128.9253949930 -1.11D-05 7.36D-06 1.02D-07 15.2 28839 d= 0,ls=0.0,diis 5 -128.9253949998 -6.78D-09 7.51D-08 9.73D-12 15.3 28840 28841 28842 Total DFT energy = -128.925394999799 28843 One electron energy = -182.519282374396 28844 Coulomb energy = 66.072218353612 28845 Exchange-Corr. energy = -12.478330979015 28846 Nuclear repulsion energy = 0.000000000000 28847 28848 Numeric. integr. density = 9.999999388827 28849 28850 Total iterative time = 0.1s 28851 28852 28853 28854 DFT Final Molecular Orbital Analysis 28855 ------------------------------------ 28856 28857 Vector 1 Occ=2.000000D+00 E=-3.101721D+01 28858 MO Center= -7.2D-18, -6.6D-18, 1.1D-18, r^2= 9.5D-03 28859 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28860 ----- ------------ --------------- ----- ------------ --------------- 28861 1 0.999582 1 Ne s 28862 28863 Vector 2 Occ=2.000000D+00 E=-1.496843D+00 28864 MO Center= 5.0D-17, 1.7D-17, 6.1D-18, r^2= 2.7D-01 28865 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28866 ----- ------------ --------------- ----- ------------ --------------- 28867 2 0.576348 1 Ne s 3 0.503463 1 Ne s 28868 1 -0.258619 1 Ne s 28869 28870 Vector 3 Occ=2.000000D+00 E=-5.840727D-01 28871 MO Center= -7.9D-18, -5.7D-17, -2.2D-18, r^2= 3.5D-01 28872 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28873 ----- ------------ --------------- ----- ------------ --------------- 28874 4 0.577050 1 Ne px 6 0.474093 1 Ne pz 28875 5 0.303137 1 Ne py 7 0.234912 1 Ne px 28876 9 0.192999 1 Ne pz 28877 28878 Vector 4 Occ=2.000000D+00 E=-5.840727D-01 28879 MO Center= -1.6D-17, 1.1D-17, 1.5D-17, r^2= 3.5D-01 28880 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28881 ----- ------------ --------------- ----- ------------ --------------- 28882 6 0.651612 1 Ne pz 4 -0.409935 1 Ne px 28883 9 0.265265 1 Ne pz 5 -0.238741 1 Ne py 28884 7 -0.166881 1 Ne px 28885 28886 Vector 5 Occ=2.000000D+00 E=-5.840727D-01 28887 MO Center= 2.8D-17, -1.7D-18, 4.1D-17, r^2= 3.5D-01 28888 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28889 ----- ------------ --------------- ----- ------------ --------------- 28890 5 0.707639 1 Ne py 4 -0.385498 1 Ne px 28891 8 0.288073 1 Ne py 7 -0.156933 1 Ne px 28892 28893 Vector 6 Occ=0.000000D+00 E= 8.617573D-01 28894 MO Center= -8.3D-17, -3.9D-16, 2.2D-17, r^2= 1.1D+00 28895 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28896 ----- ------------ --------------- ----- ------------ --------------- 28897 8 1.059376 1 Ne py 5 -0.772970 1 Ne py 28898 7 0.165708 1 Ne px 28899 28900 Vector 7 Occ=0.000000D+00 E= 8.617573D-01 28901 MO Center= 5.7D-17, -3.1D-17, -1.8D-17, r^2= 1.1D+00 28902 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28903 ----- ------------ --------------- ----- ------------ --------------- 28904 7 0.905430 1 Ne px 4 -0.660643 1 Ne px 28905 9 -0.549989 1 Ne pz 6 0.401298 1 Ne pz 28906 8 -0.191675 1 Ne py 28907 28908 Vector 8 Occ=0.000000D+00 E= 8.617573D-01 28909 MO Center= 2.3D-16, 1.2D-17, 3.5D-16, r^2= 1.1D+00 28910 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28911 ----- ------------ --------------- ----- ------------ --------------- 28912 9 0.920461 1 Ne pz 6 -0.671611 1 Ne pz 28913 7 0.558362 1 Ne px 4 -0.407407 1 Ne px 28914 28915 Vector 9 Occ=0.000000D+00 E= 1.118465D+00 28916 MO Center= -1.7D-16, 4.8D-16, -4.4D-16, r^2= 9.3D-01 28917 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28918 ----- ------------ --------------- ----- ------------ --------------- 28919 3 2.647019 1 Ne s 2 -1.471713 1 Ne s 28920 10 -0.558078 1 Ne dxx 13 -0.558078 1 Ne dyy 28921 15 -0.558078 1 Ne dzz 28922 28923 Vector 10 Occ=0.000000D+00 E= 2.711185D+00 28924 MO Center= -3.1D-18, -1.2D-16, -1.0D-18, r^2= 4.1D-01 28925 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28926 ----- ------------ --------------- ----- ------------ --------------- 28927 14 1.447832 1 Ne dyz 11 0.748026 1 Ne dxy 28928 12 -0.372427 1 Ne dxz 13 0.248495 1 Ne dyy 28929 15 -0.195466 1 Ne dzz 28930 28931 Vector 11 Occ=0.000000D+00 E= 2.711185D+00 28932 MO Center= -5.6D-18, 1.6D-17, 9.1D-19, r^2= 4.1D-01 28933 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28934 ----- ------------ --------------- ----- ------------ --------------- 28935 12 0.963088 1 Ne dxz 13 0.819108 1 Ne dyy 28936 10 -0.489279 1 Ne dxx 15 -0.329829 1 Ne dzz 28937 11 -0.171312 1 Ne dxy 28938 28939 Vector 12 Occ=0.000000D+00 E= 2.711185D+00 28940 MO Center= -1.1D-16, -9.3D-17, 4.7D-17, r^2= 4.1D-01 28941 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28942 ----- ------------ --------------- ----- ------------ --------------- 28943 12 1.160573 1 Ne dxz 14 0.791113 1 Ne dyz 28944 11 -0.563496 1 Ne dxy 13 -0.451273 1 Ne dyy 28945 10 0.382751 1 Ne dxx 28946 28947 Vector 13 Occ=0.000000D+00 E= 2.711185D+00 28948 MO Center= 6.6D-17, 4.0D-17, 4.9D-17, r^2= 4.1D-01 28949 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28950 ----- ------------ --------------- ----- ------------ --------------- 28951 11 1.445385 1 Ne dxy 12 0.762666 1 Ne dxz 28952 14 -0.435854 1 Ne dyz 13 -0.213643 1 Ne dyy 28953 28954 Vector 14 Occ=0.000000D+00 E= 2.711185D+00 28955 MO Center= -8.9D-18, -2.7D-17, -1.9D-17, r^2= 4.1D-01 28956 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28957 ----- ------------ --------------- ----- ------------ --------------- 28958 15 0.911699 1 Ne dzz 10 -0.777455 1 Ne dxx 28959 14 0.288234 1 Ne dyz 28960 28961 Vector 15 Occ=0.000000D+00 E= 4.927563D+00 28962 MO Center= -3.3D-18, 2.9D-18, -7.5D-18, r^2= 5.5D-01 28963 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28964 ----- ------------ --------------- ----- ------------ --------------- 28965 3 2.629725 1 Ne s 10 -1.411765 1 Ne dxx 28966 13 -1.411765 1 Ne dyy 15 -1.411765 1 Ne dzz 28967 1 -0.439390 1 Ne s 2 0.405807 1 Ne s 28968 28969 28970 Task times cpu: 0.2s wall: 0.2s 28971 28972 28973 NWChem Input Module 28974 ------------------- 28975 28976 28977 28978 NWChem DFT Module 28979 ----------------- 28980 28981 28982 28983 28984 Summary of "ao basis" -> "ao basis" (cartesian) 28985 ------------------------------------------------------------------------------ 28986 Tag Description Shells Functions and Types 28987 ---------------- ------------------------------ ------ --------------------- 28988 Ne user specified 6 15 3s2p1d 28989 28990 28991 Caching 1-el integrals 28992 28993 General Information 28994 ------------------- 28995 SCF calculation type: DFT 28996 Wavefunction type: closed shell. 28997 No. of atoms : 1 28998 No. of electrons : 10 28999 Alpha electrons : 5 29000 Beta electrons : 5 29001 Charge : 0 29002 Spin multiplicity: 1 29003 Use of symmetry is: off; symmetry adaption is: off 29004 Maximum number of iterations: 30 29005 AO basis - number of functions: 15 29006 number of shells: 6 29007 Convergence on energy requested: 1.00D-06 29008 Convergence on density requested: 1.00D-05 29009 Convergence on gradient requested: 5.00D-04 29010 29011 XC Information 29012 -------------- 29013 Slater Exchange Functional 1.000 local 29014 VWN V Correlation Functional 1.000 local 29015 29016 Grid Information 29017 ---------------- 29018 Grid used for XC integration: medium 29019 Radial quadrature: Mura-Knowles 29020 Angular quadrature: Lebedev. 29021 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 29022 --- ---------- --------- --------- --------- 29023 Ne 0.50 49 3.0 434 29024 Grid pruning is: on 29025 Number of quadrature shells: 49 29026 Spatial weights used: Erf1 29027 29028 Convergence Information 29029 ----------------------- 29030 Convergence aids based upon iterative change in 29031 total energy or number of iterations. 29032 Levelshifting, if invoked, occurs when the 29033 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 29034 DIIS, if invoked, will attempt to extrapolate 29035 using up to (NFOCK): 10 stored Fock matrices. 29036 29037 Damping( 0%) Levelshifting(0.5) DIIS 29038 --------------- ------------------- --------------- 29039 dE on: start ASAP start 29040 dE off: 2 iters 30 iters 30 iters 29041 29042 29043 Screening Tolerance Information 29044 ------------------------------- 29045 Density screening/tol_rho: 1.00D-10 29046 AO Gaussian exp screening on grid/accAOfunc: 14 29047 CD Gaussian exp screening on grid/accCDfunc: 20 29048 XC Gaussian exp screening on grid/accXCfunc: 20 29049 Schwarz screening/accCoul: 1.00D-08 29050 29051 ================================== 29052 === Current Density Functional === 29053 ================================== 29054 29055 0.56000000 Hartree-Fock Exchange 29056 1.00000000 M05-2X (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) 29057 29058 Superposition of Atomic Density Guess 29059 ------------------------------------- 29060 29061 Sum of atomic energies: -128.50462544 29062 29063 Non-variational initial energy 29064 ------------------------------ 29065 29066 Total energy = -128.504625 29067 1-e energy = -182.542959 29068 2-e energy = 54.038334 29069 HOMO = -0.852610 29070 LUMO = 1.078259 29071 29072 Time after variat. SCF: 15.3 29073 Time prior to 1st pass: 15.3 29074 29075 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 29076 Record size in doubles = 12289 No. of grid_pts per rec = 3070 29077 Max. records in memory = 3 Max. recs in file = 253312716 29078 29079 29080 Memory utilization after 1st SCF pass: 29081 Heap Space remaining (MW): 13.07 13069003 29082 Stack Space remaining (MW): 13.11 13107024 29083 29084 convergence iter energy DeltaE RMS-Dens Diis-err time 29085 ---------------- ----- ----------------- --------- --------- --------- ------ 29086 d= 0,ls=0.0,diis 1 -128.9359690882 -1.29D+02 7.25D-03 2.90D-02 15.3 29087 d= 0,ls=0.0,diis 2 -128.9369471149 -9.78D-04 2.44D-03 5.27D-03 15.4 29088 d= 0,ls=0.0,diis 3 -128.9372892279 -3.42D-04 6.70D-04 7.63D-04 15.4 29089 d= 0,ls=0.0,diis 4 -128.9373388006 -4.96D-05 2.65D-05 6.00D-07 15.4 29090 d= 0,ls=0.0,diis 5 -128.9373388384 -3.78D-08 1.81D-07 6.50D-11 15.4 29091 29092 29093 Total DFT energy = -128.937338838432 29094 One electron energy = -182.350195962453 29095 Coulomb energy = 65.877960339389 29096 Exchange-Corr. energy = -12.465103215368 29097 Nuclear repulsion energy = 0.000000000000 29098 29099 Numeric. integr. density = 9.999999381347 29100 29101 Total iterative time = 0.1s 29102 29103 29104 29105 DFT Final Molecular Orbital Analysis 29106 ------------------------------------ 29107 29108 Vector 1 Occ=2.000000D+00 E=-3.164902D+01 29109 MO Center= -1.3D-18, 9.1D-19, -2.2D-19, r^2= 9.5D-03 29110 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29111 ----- ------------ --------------- ----- ------------ --------------- 29112 1 0.999939 1 Ne s 29113 29114 Vector 2 Occ=2.000000D+00 E=-1.620621D+00 29115 MO Center= 4.8D-17, -1.6D-16, 2.0D-17, r^2= 2.8D-01 29116 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29117 ----- ------------ --------------- ----- ------------ --------------- 29118 2 0.557576 1 Ne s 3 0.532575 1 Ne s 29119 1 -0.257427 1 Ne s 29120 29121 Vector 3 Occ=2.000000D+00 E=-6.956584D-01 29122 MO Center= 4.8D-17, 3.5D-17, 2.2D-18, r^2= 3.5D-01 29123 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29124 ----- ------------ --------------- ----- ------------ --------------- 29125 4 0.668142 1 Ne px 5 0.434905 1 Ne py 29126 7 0.274116 1 Ne px 8 0.178427 1 Ne py 29127 29128 Vector 4 Occ=2.000000D+00 E=-6.956584D-01 29129 MO Center= -5.6D-18, 3.8D-17, 4.2D-17, r^2= 3.5D-01 29130 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29131 ----- ------------ --------------- ----- ------------ --------------- 29132 5 0.673183 1 Ne py 4 -0.440412 1 Ne px 29133 8 0.276184 1 Ne py 7 -0.180686 1 Ne px 29134 29135 Vector 5 Occ=2.000000D+00 E=-6.956584D-01 29136 MO Center= -5.1D-18, 5.9D-17, -3.8D-17, r^2= 3.5D-01 29137 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29138 ----- ------------ --------------- ----- ------------ --------------- 29139 6 0.797100 1 Ne pz 9 0.327023 1 Ne pz 29140 29141 Vector 6 Occ=0.000000D+00 E= 9.113079D-01 29142 MO Center= -2.6D-16, 2.7D-17, -8.6D-17, r^2= 1.1D+00 29143 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29144 ----- ------------ --------------- ----- ------------ --------------- 29145 7 1.022340 1 Ne px 4 -0.747764 1 Ne px 29146 9 0.327146 1 Ne pz 6 -0.239282 1 Ne pz 29147 29148 Vector 7 Occ=0.000000D+00 E= 9.113079D-01 29149 MO Center= -3.4D-17, 1.2D-16, 1.3D-16, r^2= 1.1D+00 29150 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29151 ----- ------------ --------------- ----- ------------ --------------- 29152 9 0.755696 1 Ne pz 8 0.742554 1 Ne py 29153 6 -0.552734 1 Ne pz 5 -0.543122 1 Ne py 29154 7 -0.187806 1 Ne px 29155 29156 Vector 8 Occ=0.000000D+00 E= 9.113079D-01 29157 MO Center= -3.3D-18, 9.2D-18, -2.5D-17, r^2= 1.1D+00 29158 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29159 ----- ------------ --------------- ----- ------------ --------------- 29160 8 0.775124 1 Ne py 9 -0.692556 1 Ne pz 29161 5 -0.566944 1 Ne py 6 0.506552 1 Ne pz 29162 7 0.278000 1 Ne px 4 -0.203336 1 Ne px 29163 29164 Vector 9 Occ=0.000000D+00 E= 1.189508D+00 29165 MO Center= 2.7D-16, -1.3D-16, -1.3D-16, r^2= 9.3D-01 29166 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29167 ----- ------------ --------------- ----- ------------ --------------- 29168 3 2.637551 1 Ne s 2 -1.479194 1 Ne s 29169 10 -0.556493 1 Ne dxx 13 -0.556493 1 Ne dyy 29170 15 -0.556493 1 Ne dzz 29171 29172 Vector 10 Occ=0.000000D+00 E= 2.762186D+00 29173 MO Center= -1.5D-16, 1.8D-16, -5.9D-17, r^2= 4.1D-01 29174 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29175 ----- ------------ --------------- ----- ------------ --------------- 29176 14 1.076605 1 Ne dyz 11 0.953007 1 Ne dxy 29177 12 -0.857653 1 Ne dxz 13 0.256298 1 Ne dyy 29178 29179 Vector 11 Occ=0.000000D+00 E= 2.762186D+00 29180 MO Center= 7.4D-17, 1.5D-16, 9.0D-17, r^2= 4.1D-01 29181 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29182 ----- ------------ --------------- ----- ------------ --------------- 29183 14 1.297241 1 Ne dyz 12 0.869013 1 Ne dxz 29184 11 -0.612216 1 Ne dxy 15 0.245726 1 Ne dzz 29185 10 -0.161694 1 Ne dxx 29186 29187 Vector 12 Occ=0.000000D+00 E= 2.762186D+00 29188 MO Center= 8.0D-18, 2.8D-17, -2.5D-18, r^2= 4.1D-01 29189 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29190 ----- ------------ --------------- ----- ------------ --------------- 29191 12 0.867840 1 Ne dxz 13 0.828419 1 Ne dyy 29192 15 -0.459390 1 Ne dzz 10 -0.369029 1 Ne dxx 29193 11 0.361810 1 Ne dxy 14 -0.221240 1 Ne dyz 29194 29195 Vector 13 Occ=0.000000D+00 E= 2.762186D+00 29196 MO Center= 2.8D-17, -1.2D-17, 5.0D-17, r^2= 4.1D-01 29197 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29198 ----- ------------ --------------- ----- ------------ --------------- 29199 11 1.196423 1 Ne dxy 12 0.692593 1 Ne dxz 29200 15 0.573205 1 Ne dzz 13 -0.407920 1 Ne dyy 29201 14 -0.210534 1 Ne dyz 10 -0.165285 1 Ne dxx 29202 29203 Vector 14 Occ=0.000000D+00 E= 2.762186D+00 29204 MO Center= -1.4D-17, -2.2D-17, 2.3D-17, r^2= 4.1D-01 29205 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29206 ----- ------------ --------------- ----- ------------ --------------- 29207 10 0.891592 1 Ne dxx 15 -0.618511 1 Ne dzz 29208 12 0.525753 1 Ne dxz 11 0.393237 1 Ne dxy 29209 13 -0.273081 1 Ne dyy 14 0.254589 1 Ne dyz 29210 29211 Vector 15 Occ=0.000000D+00 E= 4.885828D+00 29212 MO Center= 1.7D-17, -3.2D-17, -3.0D-19, r^2= 5.5D-01 29213 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29214 ----- ------------ --------------- ----- ------------ --------------- 29215 3 2.633500 1 Ne s 10 -1.412406 1 Ne dxx 29216 13 -1.412406 1 Ne dyy 15 -1.412406 1 Ne dzz 29217 1 -0.439261 1 Ne s 2 0.404848 1 Ne s 29218 29219 29220 Task times cpu: 0.2s wall: 0.2s 29221 29222 29223 NWChem Input Module 29224 ------------------- 29225 29226 29227 29228 NWChem DFT Module 29229 ----------------- 29230 29231 29232 29233 29234 Summary of "ao basis" -> "ao basis" (cartesian) 29235 ------------------------------------------------------------------------------ 29236 Tag Description Shells Functions and Types 29237 ---------------- ------------------------------ ------ --------------------- 29238 Ne user specified 6 15 3s2p1d 29239 29240 29241 Caching 1-el integrals 29242 29243 General Information 29244 ------------------- 29245 SCF calculation type: DFT 29246 Wavefunction type: closed shell. 29247 No. of atoms : 1 29248 No. of electrons : 10 29249 Alpha electrons : 5 29250 Beta electrons : 5 29251 Charge : 0 29252 Spin multiplicity: 1 29253 Use of symmetry is: off; symmetry adaption is: off 29254 Maximum number of iterations: 30 29255 AO basis - number of functions: 15 29256 number of shells: 6 29257 Convergence on energy requested: 1.00D-06 29258 Convergence on density requested: 1.00D-05 29259 Convergence on gradient requested: 5.00D-04 29260 29261 XC Information 29262 -------------- 29263 Slater Exchange Functional 1.000 local 29264 VWN V Correlation Functional 1.000 local 29265 29266 Grid Information 29267 ---------------- 29268 Grid used for XC integration: medium 29269 Radial quadrature: Mura-Knowles 29270 Angular quadrature: Lebedev. 29271 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 29272 --- ---------- --------- --------- --------- 29273 Ne 0.50 49 3.0 434 29274 Grid pruning is: on 29275 Number of quadrature shells: 49 29276 Spatial weights used: Erf1 29277 29278 Convergence Information 29279 ----------------------- 29280 Convergence aids based upon iterative change in 29281 total energy or number of iterations. 29282 Levelshifting, if invoked, occurs when the 29283 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 29284 DIIS, if invoked, will attempt to extrapolate 29285 using up to (NFOCK): 10 stored Fock matrices. 29286 29287 Damping( 0%) Levelshifting(0.5) DIIS 29288 --------------- ------------------- --------------- 29289 dE on: start ASAP start 29290 dE off: 2 iters 30 iters 30 iters 29291 29292 29293 Screening Tolerance Information 29294 ------------------------------- 29295 Density screening/tol_rho: 1.00D-10 29296 AO Gaussian exp screening on grid/accAOfunc: 14 29297 CD Gaussian exp screening on grid/accCDfunc: 20 29298 XC Gaussian exp screening on grid/accXCfunc: 20 29299 Schwarz screening/accCoul: 1.00D-08 29300 29301 ================================== 29302 === Current Density Functional === 29303 ================================== 29304 29305 0.27000000 Hartree-Fock Exchange 29306 1.00000000 M06 (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 29307 29308 Superposition of Atomic Density Guess 29309 ------------------------------------- 29310 29311 Sum of atomic energies: -128.50462544 29312 29313 Non-variational initial energy 29314 ------------------------------ 29315 29316 Total energy = -128.504625 29317 1-e energy = -182.542959 29318 2-e energy = 54.038334 29319 HOMO = -0.852610 29320 LUMO = 1.078259 29321 29322 Time after variat. SCF: 15.5 29323 Time prior to 1st pass: 15.5 29324 29325 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 29326 Record size in doubles = 12289 No. of grid_pts per rec = 3070 29327 Max. records in memory = 3 Max. recs in file = 253312716 29328 29329 29330 Memory utilization after 1st SCF pass: 29331 Heap Space remaining (MW): 13.07 13069003 29332 Stack Space remaining (MW): 13.11 13107024 29333 29334 convergence iter energy DeltaE RMS-Dens Diis-err time 29335 ---------------- ----- ----------------- --------- --------- --------- ------ 29336 d= 0,ls=0.0,diis 1 -128.9142700911 -1.29D+02 2.93D-03 5.86D-02 15.5 29337 d= 0,ls=0.0,diis 2 -128.9147937256 -5.24D-04 7.39D-04 2.70D-04 15.5 29338 d= 0,ls=0.0,diis 3 -128.9147958549 -2.13D-06 3.83D-04 2.09D-04 15.6 29339 d= 0,ls=0.0,diis 4 -128.9148110842 -1.52D-05 1.27D-05 3.01D-07 15.6 29340 d= 0,ls=0.0,diis 5 -128.9148111042 -2.00D-08 1.50D-07 3.61D-11 15.6 29341 29342 29343 Total DFT energy = -128.914811104202 29344 One electron energy = -182.511454706331 29345 Coulomb energy = 66.062121716328 29346 Exchange-Corr. energy = -12.465478114199 29347 Nuclear repulsion energy = 0.000000000000 29348 29349 Numeric. integr. density = 9.999999388436 29350 29351 Total iterative time = 0.2s 29352 29353 29354 29355 DFT Final Molecular Orbital Analysis 29356 ------------------------------------ 29357 29358 Vector 1 Occ=2.000000D+00 E=-3.106346D+01 29359 MO Center= 7.4D-19, 5.4D-18, 1.9D-18, r^2= 9.5D-03 29360 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29361 ----- ------------ --------------- ----- ------------ --------------- 29362 1 0.999178 1 Ne s 29363 29364 Vector 2 Occ=2.000000D+00 E=-1.501168D+00 29365 MO Center= -1.7D-17, -1.1D-16, -9.1D-17, r^2= 2.7D-01 29366 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29367 ----- ------------ --------------- ----- ------------ --------------- 29368 2 0.574793 1 Ne s 3 0.510791 1 Ne s 29369 1 -0.259817 1 Ne s 29370 29371 Vector 3 Occ=2.000000D+00 E=-5.888929D-01 29372 MO Center= -7.0D-18, -5.4D-17, 6.3D-17, r^2= 3.5D-01 29373 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29374 ----- ------------ --------------- ----- ------------ --------------- 29375 6 0.684062 1 Ne pz 5 -0.416135 1 Ne py 29376 9 0.278580 1 Ne pz 8 -0.169468 1 Ne py 29377 29378 Vector 4 Occ=2.000000D+00 E=-5.888929D-01 29379 MO Center= -6.4D-17, 5.8D-17, 4.5D-17, r^2= 3.5D-01 29380 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29381 ----- ------------ --------------- ----- ------------ --------------- 29382 4 0.540147 1 Ne px 5 -0.540444 1 Ne py 29383 6 -0.256304 1 Ne pz 7 0.219972 1 Ne px 29384 8 -0.220093 1 Ne py 29385 29386 Vector 5 Occ=2.000000D+00 E=-5.888929D-01 29387 MO Center= 9.4D-17, 7.5D-17, 3.6D-17, r^2= 3.5D-01 29388 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29389 ----- ------------ --------------- ----- ------------ --------------- 29390 4 0.591058 1 Ne px 5 0.429282 1 Ne py 29391 6 0.340438 1 Ne pz 7 0.240705 1 Ne px 29392 8 0.174823 1 Ne py 29393 29394 Vector 6 Occ=0.000000D+00 E= 8.524667D-01 29395 MO Center= -1.3D-16, 4.0D-16, -5.0D-16, r^2= 1.1D+00 29396 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29397 ----- ------------ --------------- ----- ------------ --------------- 29398 9 0.808390 1 Ne pz 8 -0.683066 1 Ne py 29399 6 -0.589908 1 Ne pz 5 0.498455 1 Ne py 29400 7 0.197215 1 Ne px 29401 29402 Vector 7 Occ=0.000000D+00 E= 8.524667D-01 29403 MO Center= -1.8D-16, 9.6D-17, 1.9D-16, r^2= 1.1D+00 29404 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29405 ----- ------------ --------------- ----- ------------ --------------- 29406 7 0.804993 1 Ne px 4 -0.587430 1 Ne px 29407 9 -0.565656 1 Ne pz 8 -0.437020 1 Ne py 29408 6 0.412777 1 Ne pz 5 0.318908 1 Ne py 29409 29410 Vector 8 Occ=0.000000D+00 E= 8.524667D-01 29411 MO Center= -3.1D-16, -3.5D-16, -1.7D-16, r^2= 1.1D+00 29412 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29413 ----- ------------ --------------- ----- ------------ --------------- 29414 8 0.708097 1 Ne py 7 0.687066 1 Ne px 29415 5 -0.516721 1 Ne py 4 -0.501374 1 Ne px 29416 9 0.430705 1 Ne pz 6 -0.314299 1 Ne pz 29417 29418 Vector 9 Occ=0.000000D+00 E= 1.086221D+00 29419 MO Center= 5.9D-16, -2.0D-16, 7.6D-16, r^2= 9.4D-01 29420 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29421 ----- ------------ --------------- ----- ------------ --------------- 29422 3 2.655594 1 Ne s 2 -1.471087 1 Ne s 29423 10 -0.563085 1 Ne dxx 13 -0.563085 1 Ne dyy 29424 15 -0.563085 1 Ne dzz 29425 29426 Vector 10 Occ=0.000000D+00 E= 2.714853D+00 29427 MO Center= -4.4D-17, 4.4D-17, 8.3D-17, r^2= 4.1D-01 29428 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29429 ----- ------------ --------------- ----- ------------ --------------- 29430 14 1.315347 1 Ne dyz 10 -0.556524 1 Ne dxx 29431 12 0.513788 1 Ne dxz 13 0.415204 1 Ne dyy 29432 29433 Vector 11 Occ=0.000000D+00 E= 2.714853D+00 29434 MO Center= 1.5D-16, 4.0D-17, -3.2D-17, r^2= 4.1D-01 29435 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29436 ----- ------------ --------------- ----- ------------ --------------- 29437 12 1.186645 1 Ne dxz 11 -1.020427 1 Ne dxy 29438 14 -0.694088 1 Ne dyz 29439 29440 Vector 12 Occ=0.000000D+00 E= 2.714853D+00 29441 MO Center= -1.6D-17, -3.2D-17, 1.5D-17, r^2= 4.1D-01 29442 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29443 ----- ------------ --------------- ----- ------------ --------------- 29444 14 0.838410 1 Ne dyz 10 0.740320 1 Ne dxx 29445 13 -0.634742 1 Ne dyy 12 0.514915 1 Ne dxz 29446 11 -0.328168 1 Ne dxy 29447 29448 Vector 13 Occ=0.000000D+00 E= 2.714853D+00 29449 MO Center= -9.1D-18, 6.7D-17, 3.2D-17, r^2= 4.1D-01 29450 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29451 ----- ------------ --------------- ----- ------------ --------------- 29452 15 0.977444 1 Ne dzz 13 -0.640123 1 Ne dyy 29453 10 -0.337321 1 Ne dxx 29454 29455 Vector 14 Occ=0.000000D+00 E= 2.714853D+00 29456 MO Center= 1.6D-17, 7.4D-18, 1.1D-17, r^2= 4.1D-01 29457 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29458 ----- ------------ --------------- ----- ------------ --------------- 29459 11 1.351722 1 Ne dxy 12 1.027900 1 Ne dxz 29460 14 -0.267203 1 Ne dyz 29461 29462 Vector 15 Occ=0.000000D+00 E= 4.956446D+00 29463 MO Center= 8.5D-18, -3.2D-18, 2.3D-17, r^2= 5.5D-01 29464 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29465 ----- ------------ --------------- ----- ------------ --------------- 29466 3 2.619650 1 Ne s 10 -1.409788 1 Ne dxx 29467 13 -1.409788 1 Ne dyy 15 -1.409788 1 Ne dzz 29468 1 -0.439602 1 Ne s 2 0.410243 1 Ne s 29469 29470 29471 Task times cpu: 0.2s wall: 0.2s 29472 29473 29474 NWChem Input Module 29475 ------------------- 29476 29477 29478 29479 NWChem DFT Module 29480 ----------------- 29481 29482 29483 29484 29485 Summary of "ao basis" -> "ao basis" (cartesian) 29486 ------------------------------------------------------------------------------ 29487 Tag Description Shells Functions and Types 29488 ---------------- ------------------------------ ------ --------------------- 29489 Ne user specified 6 15 3s2p1d 29490 29491 29492 Caching 1-el integrals 29493 29494 General Information 29495 ------------------- 29496 SCF calculation type: DFT 29497 Wavefunction type: closed shell. 29498 No. of atoms : 1 29499 No. of electrons : 10 29500 Alpha electrons : 5 29501 Beta electrons : 5 29502 Charge : 0 29503 Spin multiplicity: 1 29504 Use of symmetry is: off; symmetry adaption is: off 29505 Maximum number of iterations: 30 29506 AO basis - number of functions: 15 29507 number of shells: 6 29508 Convergence on energy requested: 1.00D-06 29509 Convergence on density requested: 1.00D-05 29510 Convergence on gradient requested: 5.00D-04 29511 29512 XC Information 29513 -------------- 29514 Slater Exchange Functional 1.000 local 29515 VWN V Correlation Functional 1.000 local 29516 29517 Grid Information 29518 ---------------- 29519 Grid used for XC integration: medium 29520 Radial quadrature: Mura-Knowles 29521 Angular quadrature: Lebedev. 29522 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 29523 --- ---------- --------- --------- --------- 29524 Ne 0.50 49 3.0 434 29525 Grid pruning is: on 29526 Number of quadrature shells: 49 29527 Spatial weights used: Erf1 29528 29529 Convergence Information 29530 ----------------------- 29531 Convergence aids based upon iterative change in 29532 total energy or number of iterations. 29533 Levelshifting, if invoked, occurs when the 29534 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 29535 DIIS, if invoked, will attempt to extrapolate 29536 using up to (NFOCK): 10 stored Fock matrices. 29537 29538 Damping( 0%) Levelshifting(0.5) DIIS 29539 --------------- ------------------- --------------- 29540 dE on: start ASAP start 29541 dE off: 2 iters 30 iters 30 iters 29542 29543 29544 Screening Tolerance Information 29545 ------------------------------- 29546 Density screening/tol_rho: 1.00D-10 29547 AO Gaussian exp screening on grid/accAOfunc: 14 29548 CD Gaussian exp screening on grid/accCDfunc: 20 29549 XC Gaussian exp screening on grid/accXCfunc: 20 29550 Schwarz screening/accCoul: 1.00D-08 29551 29552 ================================== 29553 === Current Density Functional === 29554 ================================== 29555 29556 1.00000000 M06-L (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 29557 29558 Superposition of Atomic Density Guess 29559 ------------------------------------- 29560 29561 Sum of atomic energies: -128.50462544 29562 29563 Non-variational initial energy 29564 ------------------------------ 29565 29566 Total energy = -128.504625 29567 1-e energy = -182.542959 29568 2-e energy = 54.038334 29569 HOMO = -0.852610 29570 LUMO = 1.078259 29571 29572 Time after variat. SCF: 15.7 29573 Time prior to 1st pass: 15.7 29574 29575 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 29576 Record size in doubles = 12289 No. of grid_pts per rec = 3070 29577 Max. records in memory = 3 Max. recs in file = 253312716 29578 29579 29580 Memory utilization after 1st SCF pass: 29581 Heap Space remaining (MW): 13.07 13069003 29582 Stack Space remaining (MW): 13.11 13107024 29583 29584 convergence iter energy DeltaE RMS-Dens Diis-err time 29585 ---------------- ----- ----------------- --------- --------- --------- ------ 29586 d= 0,ls=0.0,diis 1 -128.9164046160 -1.29D+02 4.12D-03 3.61D-02 15.7 29587 d= 0,ls=0.0,diis 2 -128.9170701642 -6.66D-04 2.46D-03 2.73D-03 15.7 29588 d= 0,ls=0.0,diis 3 -128.9171055326 -3.54D-05 1.20D-03 2.11D-03 15.8 29589 d= 0,ls=0.0,diis 4 -128.9172598780 -1.54D-04 1.38D-05 3.38D-07 15.8 29590 d= 0,ls=0.0,diis 5 -128.9172599007 -2.27D-08 5.17D-08 2.14D-12 15.8 29591 29592 29593 Total DFT energy = -128.917259900733 29594 One electron energy = -182.436510125743 29595 Coulomb energy = 65.979971263046 29596 Exchange-Corr. energy = -12.460721038036 29597 Nuclear repulsion energy = 0.000000000000 29598 29599 Numeric. integr. density = 9.999999372032 29600 29601 Total iterative time = 0.2s 29602 29603 29604 29605 DFT Final Molecular Orbital Analysis 29606 ------------------------------------ 29607 29608 Vector 1 Occ=2.000000D+00 E=-3.075489D+01 29609 MO Center= -2.7D-18, 1.4D-19, 1.5D-19, r^2= 9.5D-03 29610 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29611 ----- ------------ --------------- ----- ------------ --------------- 29612 1 0.999656 1 Ne s 29613 29614 Vector 2 Occ=2.000000D+00 E=-1.431648D+00 29615 MO Center= -1.8D-17, -2.8D-17, -2.4D-17, r^2= 2.7D-01 29616 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29617 ----- ------------ --------------- ----- ------------ --------------- 29618 2 0.583424 1 Ne s 3 0.504646 1 Ne s 29619 1 -0.260572 1 Ne s 29620 29621 Vector 3 Occ=2.000000D+00 E=-5.117958D-01 29622 MO Center= 8.0D-17, 5.1D-17, -5.3D-17, r^2= 3.6D-01 29623 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29624 ----- ------------ --------------- ----- ------------ --------------- 29625 5 0.632800 1 Ne py 4 0.477641 1 Ne px 29626 8 0.262197 1 Ne py 7 0.197908 1 Ne px 29627 29628 Vector 4 Occ=2.000000D+00 E=-5.117958D-01 29629 MO Center= 5.7D-17, -7.1D-17, 2.5D-17, r^2= 3.6D-01 29630 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29631 ----- ------------ --------------- ----- ------------ --------------- 29632 6 -0.549423 1 Ne pz 4 0.514360 1 Ne px 29633 5 -0.279157 1 Ne py 9 -0.227651 1 Ne pz 29634 7 0.213123 1 Ne px 29635 29636 Vector 5 Occ=2.000000D+00 E=-5.117958D-01 29637 MO Center= 5.4D-17, -1.1D-16, 9.8D-17, r^2= 3.6D-01 29638 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29639 ----- ------------ --------------- ----- ------------ --------------- 29640 6 0.571586 1 Ne pz 5 -0.407427 1 Ne py 29641 4 0.389428 1 Ne px 9 0.236834 1 Ne pz 29642 8 -0.168816 1 Ne py 7 0.161358 1 Ne px 29643 29644 Vector 6 Occ=0.000000D+00 E= 8.213028D-01 29645 MO Center= -3.3D-16, 3.9D-16, 3.8D-17, r^2= 1.1D+00 29646 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29647 ----- ------------ --------------- ----- ------------ --------------- 29648 8 -0.777753 1 Ne py 7 0.742124 1 Ne px 29649 5 0.570638 1 Ne py 4 -0.544497 1 Ne px 29650 29651 Vector 7 Occ=0.000000D+00 E= 8.213028D-01 29652 MO Center= -3.9D-16, -3.3D-16, -1.2D-17, r^2= 1.1D+00 29653 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29654 ----- ------------ --------------- ----- ------------ --------------- 29655 7 0.773007 1 Ne px 8 0.740289 1 Ne py 29656 4 -0.567156 1 Ne px 5 -0.543151 1 Ne py 29657 29658 Vector 8 Occ=0.000000D+00 E= 8.213028D-01 29659 MO Center= 2.8D-17, 6.9D-17, -7.4D-16, r^2= 1.1D+00 29660 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29661 ----- ------------ --------------- ----- ------------ --------------- 29662 9 1.070117 1 Ne pz 6 -0.785146 1 Ne pz 29663 29664 Vector 9 Occ=0.000000D+00 E= 1.039908D+00 29665 MO Center= 6.4D-16, -8.4D-17, 8.2D-16, r^2= 9.3D-01 29666 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29667 ----- ------------ --------------- ----- ------------ --------------- 29668 3 2.631662 1 Ne s 2 -1.472185 1 Ne s 29669 10 -0.548831 1 Ne dxx 13 -0.548831 1 Ne dyy 29670 15 -0.548831 1 Ne dzz 29671 29672 Vector 10 Occ=0.000000D+00 E= 2.682865D+00 29673 MO Center= -6.7D-17, -4.8D-17, 7.5D-17, r^2= 4.1D-01 29674 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29675 ----- ------------ --------------- ----- ------------ --------------- 29676 14 1.480172 1 Ne dyz 11 -0.714697 1 Ne dxy 29677 12 0.520099 1 Ne dxz 29678 29679 Vector 11 Occ=0.000000D+00 E= 2.682865D+00 29680 MO Center= -1.6D-18, -2.3D-16, 7.2D-18, r^2= 4.1D-01 29681 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29682 ----- ------------ --------------- ----- ------------ --------------- 29683 11 1.359419 1 Ne dxy 14 0.842500 1 Ne dyz 29684 12 -0.505450 1 Ne dxz 13 0.238545 1 Ne dyy 29685 10 -0.182487 1 Ne dxx 29686 29687 Vector 12 Occ=0.000000D+00 E= 2.682865D+00 29688 MO Center= 8.6D-17, -5.4D-18, -3.5D-18, r^2= 4.1D-01 29689 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29690 ----- ------------ --------------- ----- ------------ --------------- 29691 10 0.799669 1 Ne dxx 13 -0.743416 1 Ne dyy 29692 11 0.582244 1 Ne dxy 12 0.505115 1 Ne dxz 29693 29694 Vector 13 Occ=0.000000D+00 E= 2.682865D+00 29695 MO Center= 2.1D-17, 1.6D-17, -3.4D-18, r^2= 4.1D-01 29696 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29697 ----- ------------ --------------- ----- ------------ --------------- 29698 12 1.488610 1 Ne dxz 11 0.505923 1 Ne dxy 29699 13 0.366841 1 Ne dyy 10 -0.297404 1 Ne dxx 29700 14 -0.269067 1 Ne dyz 29701 29702 Vector 14 Occ=0.000000D+00 E= 2.682865D+00 29703 MO Center= 1.1D-17, 7.7D-17, -1.8D-16, r^2= 4.1D-01 29704 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29705 ----- ------------ --------------- ----- ------------ --------------- 29706 15 0.989763 1 Ne dzz 13 -0.503922 1 Ne dyy 29707 10 -0.485841 1 Ne dxx 11 0.214993 1 Ne dxy 29708 29709 Vector 15 Occ=0.000000D+00 E= 4.942509D+00 29710 MO Center= -1.6D-17, -2.4D-17, 1.1D-17, r^2= 5.6D-01 29711 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29712 ----- ------------ --------------- ----- ------------ --------------- 29713 3 2.644865 1 Ne s 10 -1.415399 1 Ne dxx 29714 13 -1.415399 1 Ne dyy 15 -1.415399 1 Ne dzz 29715 1 -0.438057 1 Ne s 2 0.393804 1 Ne s 29716 29717 29718 Task times cpu: 0.2s wall: 0.2s 29719 29720 29721 NWChem Input Module 29722 ------------------- 29723 29724 29725 29726 NWChem DFT Module 29727 ----------------- 29728 29729 29730 29731 29732 Summary of "ao basis" -> "ao basis" (cartesian) 29733 ------------------------------------------------------------------------------ 29734 Tag Description Shells Functions and Types 29735 ---------------- ------------------------------ ------ --------------------- 29736 Ne user specified 6 15 3s2p1d 29737 29738 29739 Caching 1-el integrals 29740 29741 General Information 29742 ------------------- 29743 SCF calculation type: DFT 29744 Wavefunction type: closed shell. 29745 No. of atoms : 1 29746 No. of electrons : 10 29747 Alpha electrons : 5 29748 Beta electrons : 5 29749 Charge : 0 29750 Spin multiplicity: 1 29751 Use of symmetry is: off; symmetry adaption is: off 29752 Maximum number of iterations: 30 29753 AO basis - number of functions: 15 29754 number of shells: 6 29755 Convergence on energy requested: 1.00D-06 29756 Convergence on density requested: 1.00D-05 29757 Convergence on gradient requested: 5.00D-04 29758 29759 XC Information 29760 -------------- 29761 Slater Exchange Functional 1.000 local 29762 VWN V Correlation Functional 1.000 local 29763 29764 Grid Information 29765 ---------------- 29766 Grid used for XC integration: medium 29767 Radial quadrature: Mura-Knowles 29768 Angular quadrature: Lebedev. 29769 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 29770 --- ---------- --------- --------- --------- 29771 Ne 0.50 49 3.0 434 29772 Grid pruning is: on 29773 Number of quadrature shells: 49 29774 Spatial weights used: Erf1 29775 29776 Convergence Information 29777 ----------------------- 29778 Convergence aids based upon iterative change in 29779 total energy or number of iterations. 29780 Levelshifting, if invoked, occurs when the 29781 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 29782 DIIS, if invoked, will attempt to extrapolate 29783 using up to (NFOCK): 10 stored Fock matrices. 29784 29785 Damping( 0%) Levelshifting(0.5) DIIS 29786 --------------- ------------------- --------------- 29787 dE on: start ASAP start 29788 dE off: 2 iters 30 iters 30 iters 29789 29790 29791 Screening Tolerance Information 29792 ------------------------------- 29793 Density screening/tol_rho: 1.00D-10 29794 AO Gaussian exp screening on grid/accAOfunc: 14 29795 CD Gaussian exp screening on grid/accCDfunc: 20 29796 XC Gaussian exp screening on grid/accXCfunc: 20 29797 Schwarz screening/accCoul: 1.00D-08 29798 29799 ================================== 29800 === Current Density Functional === 29801 ================================== 29802 29803 0.54000000 Hartree-Fock Exchange 29804 1.00000000 M06-2X (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 29805 29806 Superposition of Atomic Density Guess 29807 ------------------------------------- 29808 29809 Sum of atomic energies: -128.50462544 29810 29811 Non-variational initial energy 29812 ------------------------------ 29813 29814 Total energy = -128.504625 29815 1-e energy = -182.542959 29816 2-e energy = 54.038334 29817 HOMO = -0.852610 29818 LUMO = 1.078259 29819 29820 Time after variat. SCF: 15.9 29821 Time prior to 1st pass: 15.9 29822 29823 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 29824 Record size in doubles = 12289 No. of grid_pts per rec = 3070 29825 Max. records in memory = 3 Max. recs in file = 253312716 29826 29827 29828 Memory utilization after 1st SCF pass: 29829 Heap Space remaining (MW): 13.07 13069003 29830 Stack Space remaining (MW): 13.11 13107024 29831 29832 convergence iter energy DeltaE RMS-Dens Diis-err time 29833 ---------------- ----- ----------------- --------- --------- --------- ------ 29834 d= 0,ls=0.0,diis 1 -128.9070860659 -1.29D+02 5.24D-03 1.76D-02 15.9 29835 d= 0,ls=0.0,diis 2 -128.9075152457 -4.29D-04 1.98D-03 3.71D-03 15.9 29836 d= 0,ls=0.0,diis 3 -128.9077563871 -2.41D-04 4.98D-04 4.19D-04 16.0 29837 d= 0,ls=0.0,diis 4 -128.9077839701 -2.76D-05 1.79D-05 2.69D-07 16.0 29838 d= 0,ls=0.0,diis 5 -128.9077839870 -1.68D-08 1.74D-07 5.94D-11 16.0 29839 29840 29841 Total DFT energy = -128.907783986969 29842 One electron energy = -182.384693231682 29843 Coulomb energy = 65.918373409126 29844 Exchange-Corr. energy = -12.441464164413 29845 Nuclear repulsion energy = 0.000000000000 29846 29847 Numeric. integr. density = 9.999999379739 29848 29849 Total iterative time = 0.2s 29850 29851 29852 29853 DFT Final Molecular Orbital Analysis 29854 ------------------------------------ 29855 29856 Vector 1 Occ=2.000000D+00 E=-3.158284D+01 29857 MO Center= -3.2D-18, -8.7D-19, -7.1D-20, r^2= 9.5D-03 29858 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29859 ----- ------------ --------------- ----- ------------ --------------- 29860 1 1.000005 1 Ne s 29861 29862 Vector 2 Occ=2.000000D+00 E=-1.623401D+00 29863 MO Center= 9.2D-17, -8.7D-17, -5.8D-19, r^2= 2.7D-01 29864 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29865 ----- ------------ --------------- ----- ------------ --------------- 29866 2 0.565679 1 Ne s 3 0.520138 1 Ne s 29867 1 -0.257712 1 Ne s 29868 29869 Vector 3 Occ=2.000000D+00 E=-6.874502D-01 29870 MO Center= -4.8D-17, 1.5D-17, -4.8D-17, r^2= 3.5D-01 29871 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29872 ----- ------------ --------------- ----- ------------ --------------- 29873 6 0.658673 1 Ne pz 5 -0.459690 1 Ne py 29874 9 0.270706 1 Ne pz 8 -0.188927 1 Ne py 29875 29876 Vector 4 Occ=2.000000D+00 E=-6.874502D-01 29877 MO Center= -5.7D-17, 8.4D-17, 4.9D-18, r^2= 3.5D-01 29878 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29879 ----- ------------ --------------- ----- ------------ --------------- 29880 4 0.559211 1 Ne px 5 -0.489534 1 Ne py 29881 6 -0.307311 1 Ne pz 7 0.229829 1 Ne px 29882 8 -0.201192 1 Ne py 29883 29884 Vector 5 Occ=2.000000D+00 E=-6.874502D-01 29885 MO Center= -2.0D-17, -3.6D-17, -6.6D-18, r^2= 3.5D-01 29886 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29887 ----- ------------ --------------- ----- ------------ --------------- 29888 4 0.576583 1 Ne px 5 0.442541 1 Ne py 29889 6 0.344253 1 Ne pz 7 0.236968 1 Ne px 29890 8 0.181879 1 Ne py 29891 29892 Vector 6 Occ=0.000000D+00 E= 9.048099D-01 29893 MO Center= -6.4D-17, -1.5D-16, 4.2D-16, r^2= 1.1D+00 29894 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29895 ----- ------------ --------------- ----- ------------ --------------- 29896 9 0.991809 1 Ne pz 6 -0.725832 1 Ne pz 29897 8 -0.374847 1 Ne py 5 0.274323 1 Ne py 29898 7 -0.182332 1 Ne px 29899 29900 Vector 7 Occ=0.000000D+00 E= 9.048099D-01 29901 MO Center= 3.8D-16, -7.2D-17, 3.5D-17, r^2= 1.1D+00 29902 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29903 ----- ------------ --------------- ----- ------------ --------------- 29904 7 1.044520 1 Ne px 4 -0.764408 1 Ne px 29905 8 -0.236375 1 Ne py 5 0.172985 1 Ne py 29906 29907 Vector 8 Occ=0.000000D+00 E= 9.048099D-01 29908 MO Center= -2.6D-17, 2.6D-17, 7.1D-18, r^2= 1.1D+00 29909 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29910 ----- ------------ --------------- ----- ------------ --------------- 29911 8 0.980335 1 Ne py 5 -0.717435 1 Ne py 29912 9 0.403993 1 Ne pz 6 -0.295653 1 Ne pz 29913 7 0.182133 1 Ne px 29914 29915 Vector 9 Occ=0.000000D+00 E= 1.169607D+00 29916 MO Center= -2.8D-16, 1.6D-16, -5.8D-16, r^2= 9.3D-01 29917 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29918 ----- ------------ --------------- ----- ------------ --------------- 29919 3 2.648557 1 Ne s 2 -1.474937 1 Ne s 29920 10 -0.560880 1 Ne dxx 13 -0.560880 1 Ne dyy 29921 15 -0.560880 1 Ne dzz 29922 29923 Vector 10 Occ=0.000000D+00 E= 2.756373D+00 29924 MO Center= 2.9D-17, 1.2D-16, 4.0D-17, r^2= 4.1D-01 29925 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29926 ----- ------------ --------------- ----- ------------ --------------- 29927 10 0.748164 1 Ne dxx 13 -0.730579 1 Ne dyy 29928 14 -0.678338 1 Ne dyz 12 -0.490093 1 Ne dxz 29929 11 -0.334754 1 Ne dxy 29930 29931 Vector 11 Occ=0.000000D+00 E= 2.756373D+00 29932 MO Center= -1.4D-16, 5.4D-17, -2.7D-17, r^2= 4.1D-01 29933 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29934 ----- ------------ --------------- ----- ------------ --------------- 29935 12 1.289076 1 Ne dxz 11 -1.113161 1 Ne dxy 29936 14 -0.311195 1 Ne dyz 29937 29938 Vector 12 Occ=0.000000D+00 E= 2.756373D+00 29939 MO Center= -2.2D-16, -3.6D-17, 2.7D-16, r^2= 4.1D-01 29940 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29941 ----- ------------ --------------- ----- ------------ --------------- 29942 14 1.291423 1 Ne dyz 11 -0.987978 1 Ne dxy 29943 12 -0.541639 1 Ne dxz 29944 29945 Vector 13 Occ=0.000000D+00 E= 2.756373D+00 29946 MO Center= 4.8D-17, -4.7D-17, 5.3D-17, r^2= 4.1D-01 29947 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29948 ----- ------------ --------------- ----- ------------ --------------- 29949 14 0.875634 1 Ne dyz 12 0.845814 1 Ne dxz 29950 11 0.773413 1 Ne dxy 10 0.553297 1 Ne dxx 29951 13 -0.294556 1 Ne dyy 15 -0.258741 1 Ne dzz 29952 29953 Vector 14 Occ=0.000000D+00 E= 2.756373D+00 29954 MO Center= 4.5D-17, 2.9D-17, 8.0D-18, r^2= 4.1D-01 29955 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29956 ----- ------------ --------------- ----- ------------ --------------- 29957 15 0.961118 1 Ne dzz 13 -0.599289 1 Ne dyy 29958 10 -0.361829 1 Ne dxx 12 0.298861 1 Ne dxz 29959 11 0.273028 1 Ne dxy 29960 29961 Vector 15 Occ=0.000000D+00 E= 4.899107D+00 29962 MO Center= -5.0D-18, 5.8D-18, -1.8D-17, r^2= 5.5D-01 29963 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29964 ----- ------------ --------------- ----- ------------ --------------- 29965 3 2.624925 1 Ne s 10 -1.410664 1 Ne dxx 29966 13 -1.410664 1 Ne dyy 15 -1.410664 1 Ne dzz 29967 1 -0.438958 1 Ne s 2 0.409114 1 Ne s 29968 29969 29970 Task times cpu: 0.2s wall: 0.2s 29971 29972 29973 NWChem Input Module 29974 ------------------- 29975 29976 29977 29978 NWChem DFT Module 29979 ----------------- 29980 29981 29982 29983 29984 Summary of "ao basis" -> "ao basis" (cartesian) 29985 ------------------------------------------------------------------------------ 29986 Tag Description Shells Functions and Types 29987 ---------------- ------------------------------ ------ --------------------- 29988 Ne user specified 6 15 3s2p1d 29989 29990 29991 Caching 1-el integrals 29992 29993 General Information 29994 ------------------- 29995 SCF calculation type: DFT 29996 Wavefunction type: closed shell. 29997 No. of atoms : 1 29998 No. of electrons : 10 29999 Alpha electrons : 5 30000 Beta electrons : 5 30001 Charge : 0 30002 Spin multiplicity: 1 30003 Use of symmetry is: off; symmetry adaption is: off 30004 Maximum number of iterations: 30 30005 AO basis - number of functions: 15 30006 number of shells: 6 30007 Convergence on energy requested: 1.00D-06 30008 Convergence on density requested: 1.00D-05 30009 Convergence on gradient requested: 5.00D-04 30010 30011 XC Information 30012 -------------- 30013 Slater Exchange Functional 1.000 local 30014 VWN V Correlation Functional 1.000 local 30015 30016 Grid Information 30017 ---------------- 30018 Grid used for XC integration: medium 30019 Radial quadrature: Mura-Knowles 30020 Angular quadrature: Lebedev. 30021 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 30022 --- ---------- --------- --------- --------- 30023 Ne 0.50 49 3.0 434 30024 Grid pruning is: on 30025 Number of quadrature shells: 49 30026 Spatial weights used: Erf1 30027 30028 Convergence Information 30029 ----------------------- 30030 Convergence aids based upon iterative change in 30031 total energy or number of iterations. 30032 Levelshifting, if invoked, occurs when the 30033 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 30034 DIIS, if invoked, will attempt to extrapolate 30035 using up to (NFOCK): 10 stored Fock matrices. 30036 30037 Damping( 0%) Levelshifting(0.5) DIIS 30038 --------------- ------------------- --------------- 30039 dE on: start ASAP start 30040 dE off: 2 iters 30 iters 30 iters 30041 30042 30043 Screening Tolerance Information 30044 ------------------------------- 30045 Density screening/tol_rho: 1.00D-10 30046 AO Gaussian exp screening on grid/accAOfunc: 14 30047 CD Gaussian exp screening on grid/accCDfunc: 20 30048 XC Gaussian exp screening on grid/accXCfunc: 20 30049 Schwarz screening/accCoul: 1.00D-08 30050 30051 ================================== 30052 === Current Density Functional === 30053 ================================== 30054 30055 1.00000000 Hartree-Fock Exchange 30056 1.00000000 M06-HF (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 30057 30058 Superposition of Atomic Density Guess 30059 ------------------------------------- 30060 30061 Sum of atomic energies: -128.50462544 30062 30063 Non-variational initial energy 30064 ------------------------------ 30065 30066 Total energy = -128.504625 30067 1-e energy = -182.542959 30068 2-e energy = 54.038334 30069 HOMO = -0.852610 30070 LUMO = 1.078259 30071 30072 Time after variat. SCF: 16.1 30073 Time prior to 1st pass: 16.1 30074 30075 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 30076 Record size in doubles = 12289 No. of grid_pts per rec = 3070 30077 Max. records in memory = 3 Max. recs in file = 253312716 30078 30079 30080 Memory utilization after 1st SCF pass: 30081 Heap Space remaining (MW): 13.07 13069003 30082 Stack Space remaining (MW): 13.11 13107024 30083 30084 convergence iter energy DeltaE RMS-Dens Diis-err time 30085 ---------------- ----- ----------------- --------- --------- --------- ------ 30086 d= 0,ls=0.0,diis 1 -128.9211554735 -1.29D+02 8.54D-03 5.19D-02 16.1 30087 d= 0,ls=0.0,diis 2 -128.9241845180 -3.03D-03 2.54D-03 3.40D-03 16.2 30088 d= 0,ls=0.0,diis 3 -128.9244554174 -2.71D-04 8.50D-04 1.08D-03 16.2 30089 d= 0,ls=0.0,diis 4 -128.9245185553 -6.31D-05 3.95D-05 4.54D-07 16.2 30090 d= 0,ls=0.0,diis 5 -128.9245186069 -5.17D-08 2.53D-07 1.52D-10 16.3 30091 30092 30093 Total DFT energy = -128.924518606948 30094 One electron energy = -182.370472478420 30095 Coulomb energy = 65.900492618697 30096 Exchange-Corr. energy = -12.454538747225 30097 Nuclear repulsion energy = 0.000000000000 30098 30099 Numeric. integr. density = 9.999999397415 30100 30101 Total iterative time = 0.2s 30102 30103 30104 30105 DFT Final Molecular Orbital Analysis 30106 ------------------------------------ 30107 30108 Vector 1 Occ=2.000000D+00 E=-3.230548D+01 30109 MO Center= -2.1D-18, -9.8D-18, 2.4D-18, r^2= 9.5D-03 30110 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30111 ----- ------------ --------------- ----- ------------ --------------- 30112 1 0.999921 1 Ne s 30113 30114 Vector 2 Occ=2.000000D+00 E=-1.759543D+00 30115 MO Center= -7.1D-18, 6.9D-17, -4.3D-17, r^2= 2.8D-01 30116 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30117 ----- ------------ --------------- ----- ------------ --------------- 30118 3 0.550622 1 Ne s 2 0.540158 1 Ne s 30119 1 -0.255501 1 Ne s 30120 30121 Vector 3 Occ=2.000000D+00 E=-8.367989D-01 30122 MO Center= -9.8D-18, -5.1D-17, 2.0D-17, r^2= 3.5D-01 30123 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30124 ----- ------------ --------------- ----- ------------ --------------- 30125 5 0.731445 1 Ne py 4 0.327918 1 Ne px 30126 8 0.294968 1 Ne py 30127 30128 Vector 4 Occ=2.000000D+00 E=-8.367989D-01 30129 MO Center= -8.9D-18, 3.1D-17, 7.0D-17, r^2= 3.5D-01 30130 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30131 ----- ------------ --------------- ----- ------------ --------------- 30132 4 0.703527 1 Ne px 6 -0.284478 1 Ne pz 30133 7 0.283709 1 Ne px 5 -0.276704 1 Ne py 30134 30135 Vector 5 Occ=2.000000D+00 E=-8.367989D-01 30136 MO Center= 1.8D-17, -7.0D-18, 2.6D-17, r^2= 3.5D-01 30137 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30138 ----- ------------ --------------- ----- ------------ --------------- 30139 6 0.749410 1 Ne pz 9 0.302212 1 Ne pz 30140 4 0.223524 1 Ne px 5 -0.202151 1 Ne py 30141 30142 Vector 6 Occ=0.000000D+00 E= 9.776826D-01 30143 MO Center= -3.3D-17, 2.9D-17, 4.9D-17, r^2= 1.1D+00 30144 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30145 ----- ------------ --------------- ----- ------------ --------------- 30146 9 0.888109 1 Ne pz 6 -0.646099 1 Ne pz 30147 8 0.549252 1 Ne py 5 -0.399581 1 Ne py 30148 7 -0.264902 1 Ne px 4 0.192716 1 Ne px 30149 30150 Vector 7 Occ=0.000000D+00 E= 9.776826D-01 30151 MO Center= -3.2D-17, 9.1D-17, -4.6D-17, r^2= 1.1D+00 30152 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30153 ----- ------------ --------------- ----- ------------ --------------- 30154 8 0.914293 1 Ne py 5 -0.665148 1 Ne py 30155 9 -0.569614 1 Ne pz 6 0.414394 1 Ne pz 30156 30157 Vector 8 Occ=0.000000D+00 E= 9.776826D-01 30158 MO Center= -1.2D-16, 5.1D-18, -4.3D-17, r^2= 1.1D+00 30159 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30160 ----- ------------ --------------- ----- ------------ --------------- 30161 7 1.044136 1 Ne px 4 -0.759609 1 Ne px 30162 9 0.217694 1 Ne pz 6 -0.158372 1 Ne pz 30163 8 0.151585 1 Ne py 30164 30165 Vector 9 Occ=0.000000D+00 E= 1.295206D+00 30166 MO Center= 1.5D-16, -5.8D-17, -1.4D-17, r^2= 9.2D-01 30167 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30168 ----- ------------ --------------- ----- ------------ --------------- 30169 3 2.637914 1 Ne s 2 -1.484111 1 Ne s 30170 10 -0.559818 1 Ne dxx 13 -0.559818 1 Ne dyy 30171 15 -0.559818 1 Ne dzz 30172 30173 Vector 10 Occ=0.000000D+00 E= 2.811227D+00 30174 MO Center= 1.2D-17, 2.2D-16, 1.0D-16, r^2= 4.1D-01 30175 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30176 ----- ------------ --------------- ----- ------------ --------------- 30177 14 1.257936 1 Ne dyz 10 -0.588035 1 Ne dxx 30178 13 0.513054 1 Ne dyy 12 0.429377 1 Ne dxz 30179 30180 Vector 11 Occ=0.000000D+00 E= 2.811227D+00 30181 MO Center= 1.1D-17, -1.8D-16, 1.1D-16, r^2= 4.1D-01 30182 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30183 ----- ------------ --------------- ----- ------------ --------------- 30184 14 1.109494 1 Ne dyz 10 0.664098 1 Ne dxx 30185 13 -0.656882 1 Ne dyy 30186 30187 Vector 12 Occ=0.000000D+00 E= 2.811227D+00 30188 MO Center= -1.6D-17, -2.5D-17, 1.4D-17, r^2= 4.1D-01 30189 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30190 ----- ------------ --------------- ----- ------------ --------------- 30191 11 1.315690 1 Ne dxy 12 -1.068046 1 Ne dxz 30192 14 0.340780 1 Ne dyz 30193 30194 Vector 13 Occ=0.000000D+00 E= 2.811227D+00 30195 MO Center= 6.5D-17, -2.8D-17, -4.6D-17, r^2= 4.1D-01 30196 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30197 ----- ------------ --------------- ----- ------------ --------------- 30198 12 1.283230 1 Ne dxz 11 1.119978 1 Ne dxy 30199 14 -0.238152 1 Ne dyz 30200 30201 Vector 14 Occ=0.000000D+00 E= 2.811227D+00 30202 MO Center= -3.1D-17, -3.0D-17, 4.2D-17, r^2= 4.1D-01 30203 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30204 ----- ------------ --------------- ----- ------------ --------------- 30205 15 0.993239 1 Ne dzz 13 -0.550613 1 Ne dyy 30206 10 -0.442626 1 Ne dxx 30207 30208 Vector 15 Occ=0.000000D+00 E= 4.837324D+00 30209 MO Center= -1.7D-17, 4.5D-18, -4.2D-18, r^2= 5.5D-01 30210 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30211 ----- ------------ --------------- ----- ------------ --------------- 30212 3 2.629425 1 Ne s 10 -1.411094 1 Ne dxx 30213 13 -1.411094 1 Ne dyy 15 -1.411094 1 Ne dzz 30214 1 -0.440409 1 Ne s 2 0.410431 1 Ne s 30215 30216 30217 Task times cpu: 0.2s wall: 0.2s 30218 30219 30220 NWChem Input Module 30221 ------------------- 30222 30223 30224 30225 NWChem DFT Module 30226 ----------------- 30227 30228 30229 30230 30231 Summary of "ao basis" -> "ao basis" (cartesian) 30232 ------------------------------------------------------------------------------ 30233 Tag Description Shells Functions and Types 30234 ---------------- ------------------------------ ------ --------------------- 30235 Ne user specified 6 15 3s2p1d 30236 30237 30238 Caching 1-el integrals 30239 30240 General Information 30241 ------------------- 30242 SCF calculation type: DFT 30243 Wavefunction type: closed shell. 30244 No. of atoms : 1 30245 No. of electrons : 10 30246 Alpha electrons : 5 30247 Beta electrons : 5 30248 Charge : 0 30249 Spin multiplicity: 1 30250 Use of symmetry is: off; symmetry adaption is: off 30251 Maximum number of iterations: 30 30252 AO basis - number of functions: 15 30253 number of shells: 6 30254 Convergence on energy requested: 1.00D-06 30255 Convergence on density requested: 1.00D-05 30256 Convergence on gradient requested: 5.00D-04 30257 30258 XC Information 30259 -------------- 30260 Slater Exchange Functional 1.000 local 30261 VWN V Correlation Functional 1.000 local 30262 30263 Grid Information 30264 ---------------- 30265 Grid used for XC integration: medium 30266 Radial quadrature: Mura-Knowles 30267 Angular quadrature: Lebedev. 30268 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 30269 --- ---------- --------- --------- --------- 30270 Ne 0.50 49 3.0 434 30271 Grid pruning is: on 30272 Number of quadrature shells: 49 30273 Spatial weights used: Erf1 30274 30275 Convergence Information 30276 ----------------------- 30277 Convergence aids based upon iterative change in 30278 total energy or number of iterations. 30279 Levelshifting, if invoked, occurs when the 30280 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 30281 DIIS, if invoked, will attempt to extrapolate 30282 using up to (NFOCK): 10 stored Fock matrices. 30283 30284 Damping( 0%) Levelshifting(0.5) DIIS 30285 --------------- ------------------- --------------- 30286 dE on: start ASAP start 30287 dE off: 2 iters 30 iters 30 iters 30288 30289 30290 Screening Tolerance Information 30291 ------------------------------- 30292 Density screening/tol_rho: 1.00D-10 30293 AO Gaussian exp screening on grid/accAOfunc: 14 30294 CD Gaussian exp screening on grid/accCDfunc: 20 30295 XC Gaussian exp screening on grid/accXCfunc: 20 30296 Schwarz screening/accCoul: 1.00D-08 30297 30298 ================================== 30299 === Current Density Functional === 30300 ================================== 30301 30302 0.52230000 Hartree-Fock Exchange 30303 1.00000000 M08-HX (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) 30304 30305 Superposition of Atomic Density Guess 30306 ------------------------------------- 30307 30308 Sum of atomic energies: -128.50462544 30309 30310 Non-variational initial energy 30311 ------------------------------ 30312 30313 Total energy = -128.504625 30314 1-e energy = -182.542959 30315 2-e energy = 54.038334 30316 HOMO = -0.852610 30317 LUMO = 1.078259 30318 30319 Time after variat. SCF: 16.3 30320 Time prior to 1st pass: 16.3 30321 30322 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 30323 Record size in doubles = 12289 No. of grid_pts per rec = 3070 30324 Max. records in memory = 3 Max. recs in file = 253312716 30325 30326 30327 Memory utilization after 1st SCF pass: 30328 Heap Space remaining (MW): 13.07 13069003 30329 Stack Space remaining (MW): 13.11 13107024 30330 30331 convergence iter energy DeltaE RMS-Dens Diis-err time 30332 ---------------- ----- ----------------- --------- --------- --------- ------ 30333 d= 0,ls=0.0,diis 1 -128.9054813372 -1.29D+02 7.66D-03 6.49D-02 16.3 30334 d= 0,ls=0.0,diis 2 -128.9069506116 -1.47D-03 2.59D-03 4.12D-03 16.4 30335 d= 0,ls=0.0,diis 3 -128.9071523792 -2.02D-04 9.70D-04 1.69D-03 16.4 30336 d= 0,ls=0.0,diis 4 -128.9072632303 -1.11D-04 4.07D-05 8.27D-07 16.4 30337 d= 0,ls=0.0,diis 5 -128.9072632896 -5.93D-08 3.88D-07 2.84D-10 16.4 30338 30339 30340 Total DFT energy = -128.907263289572 30341 One electron energy = -182.370103323448 30342 Coulomb energy = 65.898436604983 30343 Exchange-Corr. energy = -12.435596571107 30344 Nuclear repulsion energy = 0.000000000000 30345 30346 Numeric. integr. density = 9.999999386251 30347 30348 Total iterative time = 0.1s 30349 30350 30351 30352 DFT Final Molecular Orbital Analysis 30353 ------------------------------------ 30354 30355 Vector 1 Occ=2.000000D+00 E=-3.156453D+01 30356 MO Center= 9.9D-18, 8.2D-18, 1.1D-18, r^2= 9.5D-03 30357 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30358 ----- ------------ --------------- ----- ------------ --------------- 30359 1 0.999296 1 Ne s 30360 30361 Vector 2 Occ=2.000000D+00 E=-1.600103D+00 30362 MO Center= -5.4D-17, -9.1D-17, -5.8D-17, r^2= 2.8D-01 30363 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30364 ----- ------------ --------------- ----- ------------ --------------- 30365 2 0.554567 1 Ne s 3 0.537867 1 Ne s 30366 1 -0.258347 1 Ne s 30367 30368 Vector 3 Occ=2.000000D+00 E=-6.830345D-01 30369 MO Center= 7.0D-18, 7.4D-17, 2.8D-17, r^2= 3.5D-01 30370 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30371 ----- ------------ --------------- ----- ------------ --------------- 30372 6 0.597427 1 Ne pz 5 0.388404 1 Ne py 30373 4 -0.375638 1 Ne px 9 0.243830 1 Ne pz 30374 8 0.158521 1 Ne py 7 -0.153311 1 Ne px 30375 30376 Vector 4 Occ=2.000000D+00 E=-6.830345D-01 30377 MO Center= 6.5D-17, -4.9D-20, 6.2D-17, r^2= 3.5D-01 30378 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30379 ----- ------------ --------------- ----- ------------ --------------- 30380 4 0.698387 1 Ne px 6 0.395865 1 Ne pz 30381 7 0.285036 1 Ne px 9 0.161566 1 Ne pz 30382 30383 Vector 5 Occ=2.000000D+00 E=-6.830345D-01 30384 MO Center= -4.4D-17, 1.7D-17, -2.3D-17, r^2= 3.5D-01 30385 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30386 ----- ------------ --------------- ----- ------------ --------------- 30387 5 0.702564 1 Ne py 6 -0.367767 1 Ne pz 30388 8 0.286740 1 Ne py 9 -0.150098 1 Ne pz 30389 30390 Vector 6 Occ=0.000000D+00 E= 9.029358D-01 30391 MO Center= -1.6D-17, 2.8D-17, 5.2D-17, r^2= 1.1D+00 30392 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30393 ----- ------------ --------------- ----- ------------ --------------- 30394 9 0.849396 1 Ne pz 7 -0.660145 1 Ne px 30395 6 -0.620255 1 Ne pz 4 0.482058 1 Ne px 30396 30397 Vector 7 Occ=0.000000D+00 E= 9.029358D-01 30398 MO Center= -8.1D-17, -9.8D-17, -8.4D-17, r^2= 1.1D+00 30399 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30400 ----- ------------ --------------- ----- ------------ --------------- 30401 8 0.821621 1 Ne py 5 -0.599973 1 Ne py 30402 7 0.531451 1 Ne px 9 0.448447 1 Ne pz 30403 4 -0.388082 1 Ne px 6 -0.327469 1 Ne pz 30404 30405 Vector 8 Occ=0.000000D+00 E= 9.029358D-01 30406 MO Center= -3.4D-17, 6.4D-17, -2.0D-19, r^2= 1.1D+00 30407 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30408 ----- ------------ --------------- ----- ------------ --------------- 30409 8 -0.694409 1 Ne py 7 0.663606 1 Ne px 30410 5 0.507079 1 Ne py 4 -0.484586 1 Ne px 30411 9 0.485826 1 Ne pz 6 -0.354765 1 Ne pz 30412 30413 Vector 9 Occ=0.000000D+00 E= 1.193436D+00 30414 MO Center= 5.0D-17, 1.1D-16, 3.1D-16, r^2= 9.2D-01 30415 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30416 ----- ------------ --------------- ----- ------------ --------------- 30417 3 2.633107 1 Ne s 2 -1.480831 1 Ne s 30418 10 -0.554695 1 Ne dxx 13 -0.554695 1 Ne dyy 30419 15 -0.554695 1 Ne dzz 30420 30421 Vector 10 Occ=0.000000D+00 E= 2.762666D+00 30422 MO Center= 9.8D-17, -1.8D-16, -4.7D-17, r^2= 4.1D-01 30423 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30424 ----- ------------ --------------- ----- ------------ --------------- 30425 14 1.204117 1 Ne dyz 12 -0.833681 1 Ne dxz 30426 13 -0.521917 1 Ne dyy 15 0.357727 1 Ne dzz 30427 10 0.164190 1 Ne dxx 30428 30429 Vector 11 Occ=0.000000D+00 E= 2.762666D+00 30430 MO Center= -6.3D-17, 1.5D-16, 7.4D-17, r^2= 4.1D-01 30431 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30432 ----- ------------ --------------- ----- ------------ --------------- 30433 14 0.935184 1 Ne dyz 13 0.720536 1 Ne dyy 30434 10 -0.653800 1 Ne dxx 11 0.456388 1 Ne dxy 30435 30436 Vector 12 Occ=0.000000D+00 E= 2.762666D+00 30437 MO Center= 2.1D-16, 6.9D-17, -9.6D-18, r^2= 4.1D-01 30438 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30439 ----- ------------ --------------- ----- ------------ --------------- 30440 11 0.990109 1 Ne dxy 12 0.875599 1 Ne dxz 30441 10 0.575240 1 Ne dxx 14 0.490513 1 Ne dyz 30442 15 -0.357805 1 Ne dzz 13 -0.217436 1 Ne dyy 30443 30444 Vector 13 Occ=0.000000D+00 E= 2.762666D+00 30445 MO Center= 3.1D-17, 8.6D-17, -2.2D-18, r^2= 4.1D-01 30446 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30447 ----- ------------ --------------- ----- ------------ --------------- 30448 11 1.264953 1 Ne dxy 12 -1.003848 1 Ne dxz 30449 14 -0.619637 1 Ne dyz 30450 30451 Vector 14 Occ=0.000000D+00 E= 2.762666D+00 30452 MO Center= 5.9D-17, -9.8D-17, 2.0D-17, r^2= 4.1D-01 30453 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30454 ----- ------------ --------------- ----- ------------ --------------- 30455 15 0.859970 1 Ne dzz 12 0.718060 1 Ne dxz 30456 10 -0.461225 1 Ne dxx 11 0.459193 1 Ne dxy 30457 13 -0.398745 1 Ne dyy 14 -0.225792 1 Ne dyz 30458 30459 Vector 15 Occ=0.000000D+00 E= 4.873343D+00 30460 MO Center= 2.0D-17, -2.1D-18, 1.9D-17, r^2= 5.5D-01 30461 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30462 ----- ------------ --------------- ----- ------------ --------------- 30463 3 2.636873 1 Ne s 10 -1.413117 1 Ne dxx 30464 13 -1.413117 1 Ne dyy 15 -1.413117 1 Ne dzz 30465 1 -0.440164 1 Ne s 2 0.402970 1 Ne s 30466 30467 30468 Task times cpu: 0.2s wall: 0.2s 30469 30470 30471 NWChem Input Module 30472 ------------------- 30473 30474 30475 30476 NWChem DFT Module 30477 ----------------- 30478 30479 30480 30481 30482 Summary of "ao basis" -> "ao basis" (cartesian) 30483 ------------------------------------------------------------------------------ 30484 Tag Description Shells Functions and Types 30485 ---------------- ------------------------------ ------ --------------------- 30486 Ne user specified 6 15 3s2p1d 30487 30488 30489 Caching 1-el integrals 30490 30491 General Information 30492 ------------------- 30493 SCF calculation type: DFT 30494 Wavefunction type: closed shell. 30495 No. of atoms : 1 30496 No. of electrons : 10 30497 Alpha electrons : 5 30498 Beta electrons : 5 30499 Charge : 0 30500 Spin multiplicity: 1 30501 Use of symmetry is: off; symmetry adaption is: off 30502 Maximum number of iterations: 30 30503 AO basis - number of functions: 15 30504 number of shells: 6 30505 Convergence on energy requested: 1.00D-06 30506 Convergence on density requested: 1.00D-05 30507 Convergence on gradient requested: 5.00D-04 30508 30509 XC Information 30510 -------------- 30511 Slater Exchange Functional 1.000 local 30512 VWN V Correlation Functional 1.000 local 30513 30514 Grid Information 30515 ---------------- 30516 Grid used for XC integration: medium 30517 Radial quadrature: Mura-Knowles 30518 Angular quadrature: Lebedev. 30519 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 30520 --- ---------- --------- --------- --------- 30521 Ne 0.50 49 3.0 434 30522 Grid pruning is: on 30523 Number of quadrature shells: 49 30524 Spatial weights used: Erf1 30525 30526 Convergence Information 30527 ----------------------- 30528 Convergence aids based upon iterative change in 30529 total energy or number of iterations. 30530 Levelshifting, if invoked, occurs when the 30531 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 30532 DIIS, if invoked, will attempt to extrapolate 30533 using up to (NFOCK): 10 stored Fock matrices. 30534 30535 Damping( 0%) Levelshifting(0.5) DIIS 30536 --------------- ------------------- --------------- 30537 dE on: start ASAP start 30538 dE off: 2 iters 30 iters 30 iters 30539 30540 30541 Screening Tolerance Information 30542 ------------------------------- 30543 Density screening/tol_rho: 1.00D-10 30544 AO Gaussian exp screening on grid/accAOfunc: 14 30545 CD Gaussian exp screening on grid/accCDfunc: 20 30546 XC Gaussian exp screening on grid/accXCfunc: 20 30547 Schwarz screening/accCoul: 1.00D-08 30548 30549 ================================== 30550 === Current Density Functional === 30551 ================================== 30552 30553 0.56790000 Hartree-Fock Exchange 30554 1.00000000 M08-SO (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) 30555 30556 Superposition of Atomic Density Guess 30557 ------------------------------------- 30558 30559 Sum of atomic energies: -128.50462544 30560 30561 Non-variational initial energy 30562 ------------------------------ 30563 30564 Total energy = -128.504625 30565 1-e energy = -182.542959 30566 2-e energy = 54.038334 30567 HOMO = -0.852610 30568 LUMO = 1.078259 30569 30570 Time after variat. SCF: 16.5 30571 Time prior to 1st pass: 16.5 30572 30573 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 30574 Record size in doubles = 12289 No. of grid_pts per rec = 3070 30575 Max. records in memory = 3 Max. recs in file = 253312716 30576 30577 30578 Memory utilization after 1st SCF pass: 30579 Heap Space remaining (MW): 13.07 13069003 30580 Stack Space remaining (MW): 13.11 13107024 30581 30582 convergence iter energy DeltaE RMS-Dens Diis-err time 30583 ---------------- ----- ----------------- --------- --------- --------- ------ 30584 d= 0,ls=0.0,diis 1 -128.8953445305 -1.29D+02 8.67D-03 1.15D-01 16.5 30585 d= 0,ls=0.0,diis 2 -128.8973127717 -1.97D-03 2.17D-03 2.37D-03 16.5 30586 d= 0,ls=0.0,diis 3 -128.8973929587 -8.02D-05 9.36D-04 1.51D-03 16.6 30587 d= 0,ls=0.0,diis 4 -128.8974939549 -1.01D-04 3.98D-05 5.49D-07 16.6 30588 d= 0,ls=0.0,diis 5 -128.8974940016 -4.68D-08 1.33D-06 4.00D-09 16.6 30589 30590 30591 Total DFT energy = -128.897494001619 30592 One electron energy = -182.421915735459 30593 Coulomb energy = 65.956571930586 30594 Exchange-Corr. energy = -12.432150196745 30595 Nuclear repulsion energy = 0.000000000000 30596 30597 Numeric. integr. density = 9.999999391219 30598 30599 Total iterative time = 0.1s 30600 30601 30602 30603 DFT Final Molecular Orbital Analysis 30604 ------------------------------------ 30605 30606 Vector 1 Occ=2.000000D+00 E=-3.151740D+01 30607 MO Center= -2.2D-18, 3.3D-19, 4.6D-19, r^2= 9.5D-03 30608 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30609 ----- ------------ --------------- ----- ------------ --------------- 30610 1 0.998732 1 Ne s 30611 30612 Vector 2 Occ=2.000000D+00 E=-1.590636D+00 30613 MO Center= 3.8D-18, -3.6D-17, -2.9D-17, r^2= 2.8D-01 30614 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30615 ----- ------------ --------------- ----- ------------ --------------- 30616 2 0.555033 1 Ne s 3 0.545180 1 Ne s 30617 1 -0.260107 1 Ne s 30618 30619 Vector 3 Occ=2.000000D+00 E=-6.877209D-01 30620 MO Center= 5.4D-18, 5.9D-17, 4.4D-17, r^2= 3.5D-01 30621 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30622 ----- ------------ --------------- ----- ------------ --------------- 30623 6 0.653814 1 Ne pz 5 0.402629 1 Ne py 30624 9 0.265429 1 Ne pz 4 0.246737 1 Ne px 30625 8 0.163455 1 Ne py 30626 30627 Vector 4 Occ=2.000000D+00 E=-6.877209D-01 30628 MO Center= 3.2D-18, 1.7D-17, -1.4D-17, r^2= 3.5D-01 30629 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30630 ----- ------------ --------------- ----- ------------ --------------- 30631 5 0.689060 1 Ne py 6 -0.418866 1 Ne pz 30632 8 0.279738 1 Ne py 9 -0.170047 1 Ne pz 30633 30634 Vector 5 Occ=2.000000D+00 E=-6.877209D-01 30635 MO Center= 1.1D-17, -1.5D-17, 1.4D-17, r^2= 3.5D-01 30636 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30637 ----- ------------ --------------- ----- ------------ --------------- 30638 4 0.767706 1 Ne px 7 0.311666 1 Ne px 30639 6 -0.218038 1 Ne pz 30640 30641 Vector 6 Occ=0.000000D+00 E= 8.930767D-01 30642 MO Center= 3.1D-17, 8.5D-17, -2.3D-16, r^2= 1.1D+00 30643 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30644 ----- ------------ --------------- ----- ------------ --------------- 30645 9 1.006623 1 Ne pz 6 -0.733846 1 Ne pz 30646 8 -0.366269 1 Ne py 5 0.267016 1 Ne py 30647 30648 Vector 7 Occ=0.000000D+00 E= 8.930767D-01 30649 MO Center= 2.6D-17, -2.6D-16, -5.7D-17, r^2= 1.1D+00 30650 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30651 ----- ------------ --------------- ----- ------------ --------------- 30652 8 0.961477 1 Ne py 5 -0.700934 1 Ne py 30653 7 -0.373486 1 Ne px 9 0.309122 1 Ne pz 30654 4 0.272278 1 Ne px 6 -0.225355 1 Ne pz 30655 30656 Vector 8 Occ=0.000000D+00 E= 8.930767D-01 30657 MO Center= -2.5D-16, -9.2D-17, -8.1D-17, r^2= 1.1D+00 30658 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30659 ----- ------------ --------------- ----- ------------ --------------- 30660 7 1.003967 1 Ne px 4 -0.731910 1 Ne px 30661 8 0.317641 1 Ne py 5 -0.231566 1 Ne py 30662 9 0.225036 1 Ne pz 6 -0.164055 1 Ne pz 30663 30664 Vector 9 Occ=0.000000D+00 E= 1.172449D+00 30665 MO Center= 2.1D-16, 2.6D-16, 3.2D-16, r^2= 9.2D-01 30666 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30667 ----- ------------ --------------- ----- ------------ --------------- 30668 3 2.635668 1 Ne s 2 -1.480599 1 Ne s 30669 10 -0.556168 1 Ne dxx 13 -0.556168 1 Ne dyy 30670 15 -0.556168 1 Ne dzz 30671 30672 Vector 10 Occ=0.000000D+00 E= 2.768067D+00 30673 MO Center= 2.5D-17, -1.2D-16, -1.1D-17, r^2= 4.1D-01 30674 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30675 ----- ------------ --------------- ----- ------------ --------------- 30676 14 1.612176 1 Ne dyz 11 0.520518 1 Ne dxy 30677 12 -0.304437 1 Ne dxz 30678 30679 Vector 11 Occ=0.000000D+00 E= 2.768067D+00 30680 MO Center= -3.2D-18, -7.2D-18, 5.1D-17, r^2= 4.1D-01 30681 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30682 ----- ------------ --------------- ----- ------------ --------------- 30683 12 1.674948 1 Ne dxz 14 0.364453 1 Ne dyz 30684 11 -0.167049 1 Ne dxy 30685 30686 Vector 12 Occ=0.000000D+00 E= 2.768067D+00 30687 MO Center= 1.2D-16, 3.7D-17, -3.2D-17, r^2= 4.1D-01 30688 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30689 ----- ------------ --------------- ----- ------------ --------------- 30690 11 1.305770 1 Ne dxy 13 0.588029 1 Ne dyy 30691 10 -0.476832 1 Ne dxx 14 -0.330597 1 Ne dyz 30692 30693 Vector 13 Occ=0.000000D+00 E= 2.768067D+00 30694 MO Center= 2.3D-17, -2.4D-17, -1.2D-17, r^2= 4.1D-01 30695 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30696 ----- ------------ --------------- ----- ------------ --------------- 30697 11 0.993361 1 Ne dxy 13 -0.678361 1 Ne dyy 30698 10 0.671911 1 Ne dxx 14 -0.326710 1 Ne dyz 30699 12 0.288335 1 Ne dxz 30700 30701 Vector 14 Occ=0.000000D+00 E= 2.768067D+00 30702 MO Center= -2.6D-17, 1.2D-18, 1.3D-16, r^2= 4.1D-01 30703 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30704 ----- ------------ --------------- ----- ------------ --------------- 30705 15 0.986314 1 Ne dzz 10 -0.556574 1 Ne dxx 30706 13 -0.429740 1 Ne dyy 14 -0.228097 1 Ne dyz 30707 30708 Vector 15 Occ=0.000000D+00 E= 4.940590D+00 30709 MO Center= -2.3D-17, -1.2D-17, 1.9D-18, r^2= 5.5D-01 30710 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30711 ----- ------------ --------------- ----- ------------ --------------- 30712 3 2.632814 1 Ne s 10 -1.412539 1 Ne dxx 30713 13 -1.412539 1 Ne dyy 15 -1.412539 1 Ne dzz 30714 1 -0.440406 1 Ne s 2 0.403162 1 Ne s 30715 30716 30717 Task times cpu: 0.2s wall: 0.2s 30718 30719 30720 NWChem Input Module 30721 ------------------- 30722 30723 30724 30725 NWChem DFT Module 30726 ----------------- 30727 30728 30729 30730 30731 Summary of "ao basis" -> "ao basis" (cartesian) 30732 ------------------------------------------------------------------------------ 30733 Tag Description Shells Functions and Types 30734 ---------------- ------------------------------ ------ --------------------- 30735 Ne user specified 6 15 3s2p1d 30736 30737 30738 Caching 1-el integrals 30739 30740 General Information 30741 ------------------- 30742 SCF calculation type: DFT 30743 Wavefunction type: closed shell. 30744 No. of atoms : 1 30745 No. of electrons : 10 30746 Alpha electrons : 5 30747 Beta electrons : 5 30748 Charge : 0 30749 Spin multiplicity: 1 30750 Use of symmetry is: off; symmetry adaption is: off 30751 Maximum number of iterations: 30 30752 AO basis - number of functions: 15 30753 number of shells: 6 30754 Convergence on energy requested: 1.00D-06 30755 Convergence on density requested: 1.00D-05 30756 Convergence on gradient requested: 5.00D-04 30757 30758 XC Information 30759 -------------- 30760 Slater Exchange Functional 1.000 local 30761 VWN V Correlation Functional 1.000 local 30762 30763 Grid Information 30764 ---------------- 30765 Grid used for XC integration: medium 30766 Radial quadrature: Mura-Knowles 30767 Angular quadrature: Lebedev. 30768 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 30769 --- ---------- --------- --------- --------- 30770 Ne 0.50 49 3.0 434 30771 Grid pruning is: on 30772 Number of quadrature shells: 49 30773 Spatial weights used: Erf1 30774 30775 Convergence Information 30776 ----------------------- 30777 Convergence aids based upon iterative change in 30778 total energy or number of iterations. 30779 Levelshifting, if invoked, occurs when the 30780 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 30781 DIIS, if invoked, will attempt to extrapolate 30782 using up to (NFOCK): 10 stored Fock matrices. 30783 30784 Damping( 0%) Levelshifting(0.5) DIIS 30785 --------------- ------------------- --------------- 30786 dE on: start ASAP start 30787 dE off: 2 iters 30 iters 30 iters 30788 30789 30790 Screening Tolerance Information 30791 ------------------------------- 30792 Density screening/tol_rho: 1.00D-10 30793 AO Gaussian exp screening on grid/accAOfunc: 14 30794 CD Gaussian exp screening on grid/accCDfunc: 20 30795 XC Gaussian exp screening on grid/accXCfunc: 20 30796 Schwarz screening/accCoul: 1.00D-08 30797 30798 ================================== 30799 === Current Density Functional === 30800 ================================== 30801 30802 1.00000000 M11-L (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) 30803 30804 Superposition of Atomic Density Guess 30805 ------------------------------------- 30806 30807 Sum of atomic energies: -128.50462544 30808 30809 Non-variational initial energy 30810 ------------------------------ 30811 30812 Total energy = -128.504625 30813 1-e energy = -182.542959 30814 2-e energy = 54.038334 30815 HOMO = -0.852610 30816 LUMO = 1.078259 30817 30818 Time after variat. SCF: 16.7 30819 Time prior to 1st pass: 16.7 30820 30821 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 30822 Record size in doubles = 12289 No. of grid_pts per rec = 3070 30823 Max. records in memory = 3 Max. recs in file = 253312716 30824 30825 30826 Memory utilization after 1st SCF pass: 30827 Heap Space remaining (MW): 13.07 13069003 30828 Stack Space remaining (MW): 13.11 13107024 30829 30830 convergence iter energy DeltaE RMS-Dens Diis-err time 30831 ---------------- ----- ----------------- --------- --------- --------- ------ 30832 d= 0,ls=0.0,diis 1 -128.8692430101 -1.29D+02 1.48D-02 2.30D-01 16.7 30833 d= 0,ls=0.0,diis 2 -128.8759683667 -6.73D-03 6.59D-04 3.05D-04 16.7 30834 d= 0,ls=0.0,diis 3 -128.8759725999 -4.23D-06 3.36D-04 1.27D-04 16.7 30835 d= 0,ls=0.0,diis 4 -128.8759823809 -9.78D-06 3.77D-05 1.83D-06 16.8 30836 d= 0,ls=0.0,diis 5 -128.8759825319 -1.51D-07 5.21D-07 4.35D-10 16.8 30837 30838 30839 Total DFT energy = -128.875982531855 30840 One electron energy = -182.629361953158 30841 Coulomb energy = 66.224764216890 30842 Exchange-Corr. energy = -12.471384795586 30843 Nuclear repulsion energy = 0.000000000000 30844 30845 Numeric. integr. density = 9.999999370087 30846 30847 Total iterative time = 0.1s 30848 30849 30850 30851 DFT Final Molecular Orbital Analysis 30852 ------------------------------------ 30853 30854 Vector 1 Occ=2.000000D+00 E=-3.124132D+01 30855 MO Center= -1.2D-18, -3.1D-18, 1.1D-18, r^2= 9.4D-03 30856 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30857 ----- ------------ --------------- ----- ------------ --------------- 30858 1 1.002809 1 Ne s 30859 30860 Vector 2 Occ=2.000000D+00 E=-1.575239D+00 30861 MO Center= -1.1D-16, 6.2D-17, -5.9D-17, r^2= 2.5D-01 30862 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30863 ----- ------------ --------------- ----- ------------ --------------- 30864 2 0.624974 1 Ne s 3 0.413404 1 Ne s 30865 1 -0.254241 1 Ne s 30866 30867 Vector 3 Occ=2.000000D+00 E=-5.380078D-01 30868 MO Center= 2.6D-17, 1.4D-17, -1.5D-17, r^2= 3.6D-01 30869 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30870 ----- ------------ --------------- ----- ------------ --------------- 30871 5 0.583024 1 Ne py 6 0.535958 1 Ne pz 30872 8 0.242161 1 Ne py 9 0.222612 1 Ne pz 30873 30874 Vector 4 Occ=2.000000D+00 E=-5.380078D-01 30875 MO Center= 5.1D-17, 3.4D-17, -9.5D-17, r^2= 3.6D-01 30876 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30877 ----- ------------ --------------- ----- ------------ --------------- 30878 4 0.709608 1 Ne px 6 -0.340032 1 Ne pz 30879 7 0.294737 1 Ne px 5 0.156417 1 Ne py 30880 30881 Vector 5 Occ=2.000000D+00 E=-5.380078D-01 30882 MO Center= 4.2D-17, -8.1D-17, 1.0D-16, r^2= 3.6D-01 30883 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30884 ----- ------------ --------------- ----- ------------ --------------- 30885 5 0.528439 1 Ne py 6 -0.490672 1 Ne pz 30886 4 -0.351604 1 Ne px 8 0.219488 1 Ne py 30887 9 -0.203802 1 Ne pz 30888 30889 Vector 6 Occ=0.000000D+00 E= 8.438635D-01 30890 MO Center= 1.3D-16, 1.3D-15, 1.3D-16, r^2= 1.1D+00 30891 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30892 ----- ------------ --------------- ----- ------------ --------------- 30893 8 1.063273 1 Ne py 5 -0.780721 1 Ne py 30894 30895 Vector 7 Occ=0.000000D+00 E= 8.438635D-01 30896 MO Center= 7.6D-17, -4.7D-17, 3.6D-16, r^2= 1.1D+00 30897 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30898 ----- ------------ --------------- ----- ------------ --------------- 30899 9 1.047502 1 Ne pz 6 -0.769141 1 Ne pz 30900 7 0.189755 1 Ne px 30901 30902 Vector 8 Occ=0.000000D+00 E= 8.438635D-01 30903 MO Center= -1.4D-16, 3.6D-17, 7.0D-17, r^2= 1.1D+00 30904 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30905 ----- ------------ --------------- ----- ------------ --------------- 30906 7 1.055222 1 Ne px 4 -0.774809 1 Ne px 30907 9 -0.198600 1 Ne pz 30908 30909 Vector 9 Occ=0.000000D+00 E= 1.057950D+00 30910 MO Center= 2.3D-17, -1.2D-15, -5.4D-16, r^2= 9.5D-01 30911 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30912 ----- ------------ --------------- ----- ------------ --------------- 30913 3 2.664369 1 Ne s 2 -1.451340 1 Ne s 30914 10 -0.558600 1 Ne dxx 13 -0.558600 1 Ne dyy 30915 15 -0.558600 1 Ne dzz 30916 30917 Vector 10 Occ=0.000000D+00 E= 2.685447D+00 30918 MO Center= -2.4D-17, -7.5D-17, -3.4D-18, r^2= 4.1D-01 30919 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30920 ----- ------------ --------------- ----- ------------ --------------- 30921 14 1.263924 1 Ne dyz 13 -0.588395 1 Ne dyy 30922 10 0.450019 1 Ne dxx 12 -0.428700 1 Ne dxz 30923 11 0.288034 1 Ne dxy 30924 30925 Vector 11 Occ=0.000000D+00 E= 2.685447D+00 30926 MO Center= 6.6D-17, 9.2D-17, 8.2D-17, r^2= 4.1D-01 30927 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30928 ----- ------------ --------------- ----- ------------ --------------- 30929 14 0.808536 1 Ne dyz 13 0.707806 1 Ne dyy 30930 10 -0.613639 1 Ne dxx 12 -0.585993 1 Ne dxz 30931 11 0.479648 1 Ne dxy 30932 30933 Vector 12 Occ=0.000000D+00 E= 2.685447D+00 30934 MO Center= -7.4D-17, 2.5D-17, 4.3D-17, r^2= 4.1D-01 30935 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30936 ----- ------------ --------------- ----- ------------ --------------- 30937 11 1.597170 1 Ne dxy 14 -0.538135 1 Ne dyz 30938 10 0.222414 1 Ne dxx 15 -0.163569 1 Ne dzz 30939 30940 Vector 13 Occ=0.000000D+00 E= 2.685447D+00 30941 MO Center= -4.5D-17, -1.4D-17, -6.6D-17, r^2= 4.1D-01 30942 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30943 ----- ------------ --------------- ----- ------------ --------------- 30944 15 0.907545 1 Ne dzz 12 -0.558533 1 Ne dxz 30945 10 -0.522715 1 Ne dxx 14 -0.412400 1 Ne dyz 30946 13 -0.384830 1 Ne dyy 11 0.167455 1 Ne dxy 30947 30948 Vector 14 Occ=0.000000D+00 E= 2.685447D+00 30949 MO Center= -2.1D-17, -5.2D-17, -8.5D-17, r^2= 4.1D-01 30950 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30951 ----- ------------ --------------- ----- ------------ --------------- 30952 12 1.469959 1 Ne dxz 14 0.537682 1 Ne dyz 30953 15 0.348700 1 Ne dzz 11 0.328606 1 Ne dxy 30954 10 -0.313419 1 Ne dxx 30955 30956 Vector 15 Occ=0.000000D+00 E= 4.981578D+00 30957 MO Center= -8.3D-18, 1.6D-17, -2.0D-17, r^2= 5.5D-01 30958 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30959 ----- ------------ --------------- ----- ------------ --------------- 30960 3 2.627864 1 Ne s 10 -1.411296 1 Ne dxx 30961 13 -1.411296 1 Ne dyy 15 -1.411296 1 Ne dzz 30962 1 -0.434429 1 Ne s 2 0.407223 1 Ne s 30963 30964 30965 Task times cpu: 0.2s wall: 0.2s 30966 30967 30968 NWChem Input Module 30969 ------------------- 30970 30971 30972 30973 NWChem DFT Module 30974 ----------------- 30975 30976 30977 30978 30979 Summary of "ao basis" -> "ao basis" (cartesian) 30980 ------------------------------------------------------------------------------ 30981 Tag Description Shells Functions and Types 30982 ---------------- ------------------------------ ------ --------------------- 30983 Ne user specified 6 15 3s2p1d 30984 30985 30986 int_init: cando_txs set to always be F 30987 Caching 1-el integrals 30988 30989 General Information 30990 ------------------- 30991 SCF calculation type: DFT 30992 Wavefunction type: closed shell. 30993 No. of atoms : 1 30994 No. of electrons : 10 30995 Alpha electrons : 5 30996 Beta electrons : 5 30997 Charge : 0 30998 Spin multiplicity: 1 30999 Use of symmetry is: off; symmetry adaption is: off 31000 Maximum number of iterations: 30 31001 This is a Direct SCF calculation. 31002 AO basis - number of functions: 15 31003 number of shells: 6 31004 Convergence on energy requested: 1.00D-06 31005 Convergence on density requested: 1.00D-05 31006 Convergence on gradient requested: 5.00D-04 31007 31008 XC Information 31009 -------------- 31010 Slater Exchange Functional 1.000 local 31011 VWN V Correlation Functional 1.000 local 31012 31013 Range-Separation Parameters 31014 --------------------------- 31015 Alpha : 0.43 31016 Beta : 0.57 31017 Gamma : 0.25 31018 Short-Range HF : F 31019 31020 Grid Information 31021 ---------------- 31022 Grid used for XC integration: medium 31023 Radial quadrature: Mura-Knowles 31024 Angular quadrature: Lebedev. 31025 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 31026 --- ---------- --------- --------- --------- 31027 Ne 0.50 49 3.0 434 31028 Grid pruning is: on 31029 Number of quadrature shells: 49 31030 Spatial weights used: Erf1 31031 31032 Convergence Information 31033 ----------------------- 31034 Convergence aids based upon iterative change in 31035 total energy or number of iterations. 31036 Levelshifting, if invoked, occurs when the 31037 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 31038 DIIS, if invoked, will attempt to extrapolate 31039 using up to (NFOCK): 10 stored Fock matrices. 31040 31041 Damping( 0%) Levelshifting(0.5) DIIS 31042 --------------- ------------------- --------------- 31043 dE on: start ASAP start 31044 dE off: 2 iters 30 iters 30 iters 31045 31046 31047 Screening Tolerance Information 31048 ------------------------------- 31049 Density screening/tol_rho: 1.00D-10 31050 AO Gaussian exp screening on grid/accAOfunc: 14 31051 CD Gaussian exp screening on grid/accCDfunc: 20 31052 XC Gaussian exp screening on grid/accXCfunc: 20 31053 Schwarz screening/accCoul: 1.00D-08 31054 31055 ================================== 31056 === Current Density Functional === 31057 ================================== 31058 31059 1.00000000 Hartree-Fock Exchange 31060 1.00000000 M11 (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) 31061 31062 Range-Separation Parameters 31063 --------------------------- 31064 Alpha : 0.43 31065 Beta : 0.57 31066 Gamma : 0.25 31067 Short-Range HF : F 31068 31069 Superposition of Atomic Density Guess 31070 ------------------------------------- 31071 31072 Sum of atomic energies: -128.50462544 31073 31074 Non-variational initial energy 31075 ------------------------------ 31076 31077 Total energy = -128.504625 31078 1-e energy = -182.542959 31079 2-e energy = 54.038334 31080 HOMO = -0.852610 31081 LUMO = 1.078259 31082 31083 Time after variat. SCF: 16.8 31084 Time prior to 1st pass: 16.8 31085 31086 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 31087 Record size in doubles = 12289 No. of grid_pts per rec = 3070 31088 Max. records in memory = 3 Max. recs in file = 253312716 31089 31090 31091 Memory utilization after 1st SCF pass: 31092 Heap Space remaining (MW): 13.07 13069846 31093 Stack Space remaining (MW): 13.11 13107024 31094 31095 convergence iter energy DeltaE RMS-Dens Diis-err time 31096 ---------------- ----- ----------------- --------- --------- --------- ------ 31097 d= 0,ls=0.0,diis 1 -128.9354049610 -1.29D+02 1.25D-02 1.10D-01 16.9 31098 d= 0,ls=0.0,diis 2 -128.9387966035 -3.39D-03 2.88D-03 4.73D-03 16.9 31099 d= 0,ls=0.0,diis 3 -128.9390040158 -2.07D-04 1.12D-03 2.20D-03 16.9 31100 d= 0,ls=0.0,diis 4 -128.9391445844 -1.41D-04 8.11D-05 1.35D-06 16.9 31101 d= 0,ls=0.0,diis 5 -128.9391447381 -1.54D-07 2.12D-06 1.09D-08 17.0 31102 31103 31104 Total DFT energy = -128.939144738145 31105 One electron energy = -182.352942175808 31106 Coulomb energy = 65.878750661625 31107 Exchange-Corr. energy = -12.464953223962 31108 Nuclear repulsion energy = 0.000000000000 31109 31110 Numeric. integr. density = 9.999999389894 31111 31112 Total iterative time = 0.1s 31113 31114 31115 31116 DFT Final Molecular Orbital Analysis 31117 ------------------------------------ 31118 31119 Vector 1 Occ=2.000000D+00 E=-3.135221D+01 31120 MO Center= -2.3D-18, 5.7D-18, -7.6D-20, r^2= 9.5D-03 31121 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31122 ----- ------------ --------------- ----- ------------ --------------- 31123 1 0.999039 1 Ne s 31124 31125 Vector 2 Occ=2.000000D+00 E=-1.580393D+00 31126 MO Center= 9.5D-17, -6.7D-17, -1.5D-17, r^2= 2.8D-01 31127 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31128 ----- ------------ --------------- ----- ------------ --------------- 31129 3 0.569040 1 Ne s 2 0.543577 1 Ne s 31130 1 -0.259934 1 Ne s 31131 31132 Vector 3 Occ=2.000000D+00 E=-7.088285D-01 31133 MO Center= -4.6D-17, 5.4D-17, -1.2D-17, r^2= 3.5D-01 31134 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31135 ----- ------------ --------------- ----- ------------ --------------- 31136 5 0.740100 1 Ne py 8 0.300844 1 Ne py 31137 4 -0.272071 1 Ne px 6 -0.168256 1 Ne pz 31138 31139 Vector 4 Occ=2.000000D+00 E=-7.088285D-01 31140 MO Center= 3.2D-18, 1.5D-17, -6.6D-18, r^2= 3.5D-01 31141 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31142 ----- ------------ --------------- ----- ------------ --------------- 31143 6 0.656189 1 Ne pz 4 0.371324 1 Ne px 31144 5 0.285683 1 Ne py 9 0.266735 1 Ne pz 31145 7 0.150940 1 Ne px 31146 31147 Vector 5 Occ=2.000000D+00 E=-7.088285D-01 31148 MO Center= -7.9D-18, -3.9D-18, 2.4D-17, r^2= 3.5D-01 31149 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31150 ----- ------------ --------------- ----- ------------ --------------- 31151 4 0.661949 1 Ne px 6 -0.437248 1 Ne pz 31152 7 0.269077 1 Ne px 9 -0.177738 1 Ne pz 31153 31154 Vector 6 Occ=0.000000D+00 E= 9.479973D-01 31155 MO Center= -3.5D-17, 4.2D-17, 3.4D-17, r^2= 1.1D+00 31156 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31157 ----- ------------ --------------- ----- ------------ --------------- 31158 7 0.836003 1 Ne px 8 -0.619785 1 Ne py 31159 4 -0.609705 1 Ne px 5 0.452015 1 Ne py 31160 9 -0.276117 1 Ne pz 6 0.201375 1 Ne pz 31161 31162 Vector 7 Occ=0.000000D+00 E= 9.479973D-01 31163 MO Center= -4.6D-17, -2.8D-17, 6.9D-17, r^2= 1.1D+00 31164 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31165 ----- ------------ --------------- ----- ------------ --------------- 31166 9 0.941007 1 Ne pz 6 -0.686286 1 Ne pz 31167 8 -0.518082 1 Ne py 5 0.377843 1 Ne py 31168 31169 Vector 8 Occ=0.000000D+00 E= 9.479973D-01 31170 MO Center= -1.4D-16, -1.8D-16, -9.2D-17, r^2= 1.1D+00 31171 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31172 ----- ------------ --------------- ----- ------------ --------------- 31173 8 0.711851 1 Ne py 7 0.674539 1 Ne px 31174 5 -0.519160 1 Ne py 4 -0.491948 1 Ne px 31175 9 0.444455 1 Ne pz 6 -0.324145 1 Ne pz 31176 31177 Vector 9 Occ=0.000000D+00 E= 1.238646D+00 31178 MO Center= 1.6D-16, 2.1D-16, 3.3D-17, r^2= 9.1D-01 31179 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31180 ----- ------------ --------------- ----- ------------ --------------- 31181 3 2.591979 1 Ne s 2 -1.490794 1 Ne s 31182 10 -0.535171 1 Ne dxx 13 -0.535171 1 Ne dyy 31183 15 -0.535171 1 Ne dzz 31184 31185 Vector 10 Occ=0.000000D+00 E= 2.791306D+00 31186 MO Center= 1.7D-17, 1.2D-16, -5.3D-17, r^2= 4.1D-01 31187 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31188 ----- ------------ --------------- ----- ------------ --------------- 31189 14 1.130574 1 Ne dyz 11 1.118663 1 Ne dxy 31190 12 -0.627743 1 Ne dxz 31191 31192 Vector 11 Occ=0.000000D+00 E= 2.791306D+00 31193 MO Center= 1.2D-16, 7.6D-17, -2.7D-17, r^2= 4.1D-01 31194 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31195 ----- ------------ --------------- ----- ------------ --------------- 31196 12 1.431176 1 Ne dxz 14 0.904847 1 Ne dyz 31197 10 -0.198505 1 Ne dxx 13 0.159067 1 Ne dyy 31198 31199 Vector 12 Occ=0.000000D+00 E= 2.791306D+00 31200 MO Center= -2.2D-17, -6.1D-17, -1.1D-17, r^2= 4.1D-01 31201 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31202 ----- ------------ --------------- ----- ------------ --------------- 31203 11 1.306318 1 Ne dxy 14 -0.944896 1 Ne dyz 31204 12 0.609082 1 Ne dxz 31205 31206 Vector 13 Occ=0.000000D+00 E= 2.791306D+00 31207 MO Center= -7.0D-17, 2.8D-17, -1.8D-17, r^2= 4.1D-01 31208 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31209 ----- ------------ --------------- ----- ------------ --------------- 31210 13 -0.857017 1 Ne dyy 10 0.813321 1 Ne dxx 31211 12 0.430782 1 Ne dxz 31212 31213 Vector 14 Occ=0.000000D+00 E= 2.791306D+00 31214 MO Center= 6.0D-17, 3.5D-17, -4.7D-17, r^2= 4.1D-01 31215 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31216 ----- ------------ --------------- ----- ------------ --------------- 31217 15 0.993682 1 Ne dzz 10 -0.526219 1 Ne dxx 31218 13 -0.467463 1 Ne dyy 11 0.154603 1 Ne dxy 31219 31220 Vector 15 Occ=0.000000D+00 E= 4.895981D+00 31221 MO Center= 2.8D-17, 1.2D-17, 1.5D-17, r^2= 5.6D-01 31222 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31223 ----- ------------ --------------- ----- ------------ --------------- 31224 3 2.670861 1 Ne s 10 -1.420605 1 Ne dxx 31225 13 -1.420605 1 Ne dyy 15 -1.420605 1 Ne dzz 31226 1 -0.439625 1 Ne s 2 0.380577 1 Ne s 31227 31228 31229 Task times cpu: 0.2s wall: 0.2s 31230 31231 31232 NWChem Input Module 31233 ------------------- 31234 31235 31236 31237 NWChem DFT Module 31238 ----------------- 31239 31240 31241 31242 31243 Summary of "ao basis" -> "ao basis" (cartesian) 31244 ------------------------------------------------------------------------------ 31245 Tag Description Shells Functions and Types 31246 ---------------- ------------------------------ ------ --------------------- 31247 Ne user specified 6 15 3s2p1d 31248 31249 31250 Caching 1-el integrals 31251 31252 General Information 31253 ------------------- 31254 SCF calculation type: DFT 31255 Wavefunction type: closed shell. 31256 No. of atoms : 1 31257 No. of electrons : 10 31258 Alpha electrons : 5 31259 Beta electrons : 5 31260 Charge : 0 31261 Spin multiplicity: 1 31262 Use of symmetry is: off; symmetry adaption is: off 31263 Maximum number of iterations: 30 31264 AO basis - number of functions: 15 31265 number of shells: 6 31266 Convergence on energy requested: 1.00D-06 31267 Convergence on density requested: 1.00D-05 31268 Convergence on gradient requested: 5.00D-04 31269 31270 XC Information 31271 -------------- 31272 Slater Exchange Functional 1.000 local 31273 VWN V Correlation Functional 1.000 local 31274 31275 Grid Information 31276 ---------------- 31277 Grid used for XC integration: medium 31278 Radial quadrature: Mura-Knowles 31279 Angular quadrature: Lebedev. 31280 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 31281 --- ---------- --------- --------- --------- 31282 Ne 0.50 49 3.0 434 31283 Grid pruning is: on 31284 Number of quadrature shells: 49 31285 Spatial weights used: Erf1 31286 31287 Convergence Information 31288 ----------------------- 31289 Convergence aids based upon iterative change in 31290 total energy or number of iterations. 31291 Levelshifting, if invoked, occurs when the 31292 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 31293 DIIS, if invoked, will attempt to extrapolate 31294 using up to (NFOCK): 10 stored Fock matrices. 31295 31296 Damping( 0%) Levelshifting(0.5) DIIS 31297 --------------- ------------------- --------------- 31298 dE on: start ASAP start 31299 dE off: 2 iters 30 iters 30 iters 31300 31301 31302 Screening Tolerance Information 31303 ------------------------------- 31304 Density screening/tol_rho: 1.00D-10 31305 AO Gaussian exp screening on grid/accAOfunc: 14 31306 CD Gaussian exp screening on grid/accCDfunc: 20 31307 XC Gaussian exp screening on grid/accXCfunc: 20 31308 Schwarz screening/accCoul: 1.00D-08 31309 31310 ================================== 31311 === Current Density Functional === 31312 ================================== 31313 31314 1.00000000 S12g (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) 31315 GRIMME D3 Correction type 31316 1.00000000 C6 coefficient 31317 0.84432515 C8 coefficient 31318 1.17755954 Cr,6 coefficient 31319 1.00000000 Cr,8 coefficient 31320 14.00000000 Alpha damping parameter 31321 31322 Superposition of Atomic Density Guess 31323 ------------------------------------- 31324 31325 Sum of atomic energies: -128.50462544 31326 31327 Non-variational initial energy 31328 ------------------------------ 31329 31330 Total energy = -128.504625 31331 1-e energy = -182.542959 31332 2-e energy = 54.038334 31333 HOMO = -0.852610 31334 LUMO = 1.078259 31335 31336 Time after variat. SCF: 17.0 31337 Time prior to 1st pass: 17.0 31338 31339 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 31340 Record size in doubles = 12289 No. of grid_pts per rec = 3070 31341 Max. records in memory = 3 Max. recs in file = 253312716 31342 31343 31344 Memory utilization after 1st SCF pass: 31345 Heap Space remaining (MW): 13.07 13069003 31346 Stack Space remaining (MW): 13.11 13107024 31347 31348 convergence iter energy DeltaE RMS-Dens Diis-err time 31349 ---------------- ----- ----------------- --------- --------- --------- ------ 31350 d= 0,ls=0.0,diis 1 -128.9115511850 -1.29D+02 5.69D-03 4.97D-02 17.0 31351 d= 0,ls=0.0,diis 2 -128.9117402146 -1.89D-04 4.32D-03 9.64D-03 17.0 31352 d= 0,ls=0.0,diis 3 -128.9120375676 -2.97D-04 1.87D-03 5.42D-03 17.1 31353 d= 0,ls=0.0,diis 4 -128.9124330871 -3.96D-04 7.51D-06 9.19D-08 17.1 31354 d= 0,ls=0.0,diis 5 -128.9124330937 -6.56D-09 1.27D-08 2.24D-13 17.1 31355 31356 31357 Total DFT energy = -128.912433093696 31358 One electron energy = -182.377051538513 31359 Coulomb energy = 65.909070800296 31360 Exchange-Corr. energy = -12.444452355478 31361 Nuclear repulsion energy = 0.000000000000 31362 31363 Numeric. integr. density = 9.999999371902 31364 31365 Total iterative time = 0.1s 31366 31367 31368 31369 DFT Final Molecular Orbital Analysis 31370 ------------------------------------ 31371 31372 Vector 1 Occ=2.000000D+00 E=-3.048482D+01 31373 MO Center= -3.2D-18, -6.1D-18, 8.1D-19, r^2= 9.5D-03 31374 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31375 ----- ------------ --------------- ----- ------------ --------------- 31376 1 0.999492 1 Ne s 31377 31378 Vector 2 Occ=2.000000D+00 E=-1.340841D+00 31379 MO Center= -4.6D-17, 9.7D-18, -1.7D-17, r^2= 2.7D-01 31380 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31381 ----- ------------ --------------- ----- ------------ --------------- 31382 2 0.574959 1 Ne s 3 0.512333 1 Ne s 31383 1 -0.259387 1 Ne s 31384 31385 Vector 3 Occ=2.000000D+00 E=-4.838346D-01 31386 MO Center= 9.9D-17, 1.0D-16, 1.0D-16, r^2= 3.6D-01 31387 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31388 ----- ------------ --------------- ----- ------------ --------------- 31389 4 0.540553 1 Ne px 5 0.517110 1 Ne py 31390 6 0.291086 1 Ne pz 7 0.223997 1 Ne px 31391 8 0.214283 1 Ne py 31392 31393 Vector 4 Occ=2.000000D+00 E=-4.838346D-01 31394 MO Center= 3.4D-17, 2.2D-17, -1.1D-17, r^2= 3.6D-01 31395 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31396 ----- ------------ --------------- ----- ------------ --------------- 31397 6 0.586488 1 Ne pz 5 -0.517813 1 Ne py 31398 9 0.243032 1 Ne pz 8 -0.214574 1 Ne py 31399 4 0.179536 1 Ne px 31400 31401 Vector 5 Occ=2.000000D+00 E=-4.838346D-01 31402 MO Center= 1.4D-17, -1.0D-17, -1.8D-17, r^2= 3.6D-01 31403 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31404 ----- ------------ --------------- ----- ------------ --------------- 31405 4 0.565598 1 Ne px 6 -0.464363 1 Ne pz 31406 5 -0.329845 1 Ne py 7 0.234375 1 Ne px 31407 9 -0.192425 1 Ne pz 31408 31409 Vector 6 Occ=0.000000D+00 E= 7.826692D-01 31410 MO Center= 4.3D-17, -2.1D-16, 9.7D-17, r^2= 1.1D+00 31411 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31412 ----- ------------ --------------- ----- ------------ --------------- 31413 8 0.969780 1 Ne py 5 -0.711550 1 Ne py 31414 7 -0.329855 1 Ne px 9 -0.326760 1 Ne pz 31415 4 0.242023 1 Ne px 6 0.239751 1 Ne pz 31416 31417 Vector 7 Occ=0.000000D+00 E= 7.826692D-01 31418 MO Center= 7.4D-17, -1.9D-16, -5.4D-16, r^2= 1.1D+00 31419 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31420 ----- ------------ --------------- ----- ------------ --------------- 31421 9 1.024227 1 Ne pz 6 -0.751499 1 Ne pz 31422 8 0.314524 1 Ne py 5 -0.230774 1 Ne py 31423 31424 Vector 8 Occ=0.000000D+00 E= 7.826692D-01 31425 MO Center= -6.0D-16, -2.2D-16, 3.1D-17, r^2= 1.1D+00 31426 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31427 ----- ------------ --------------- ----- ------------ --------------- 31428 7 1.019393 1 Ne px 4 -0.747952 1 Ne px 31429 8 0.341542 1 Ne py 5 -0.250598 1 Ne py 31430 31431 Vector 9 Occ=0.000000D+00 E= 1.044971D+00 31432 MO Center= 4.7D-16, 5.4D-16, 5.7D-16, r^2= 9.3D-01 31433 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31434 ----- ------------ --------------- ----- ------------ --------------- 31435 3 2.622268 1 Ne s 2 -1.476174 1 Ne s 31436 10 -0.545229 1 Ne dxx 13 -0.545229 1 Ne dyy 31437 15 -0.545229 1 Ne dzz 31438 31439 Vector 10 Occ=0.000000D+00 E= 2.595088D+00 31440 MO Center= -3.4D-17, 1.2D-16, -3.3D-17, r^2= 4.1D-01 31441 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31442 ----- ------------ --------------- ----- ------------ --------------- 31443 14 1.178301 1 Ne dyz 13 -0.679164 1 Ne dyy 31444 10 0.554423 1 Ne dxx 11 -0.162218 1 Ne dxy 31445 31446 Vector 11 Occ=0.000000D+00 E= 2.595088D+00 31447 MO Center= -3.8D-17, -1.4D-16, -8.0D-17, r^2= 4.1D-01 31448 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31449 ----- ------------ --------------- ----- ------------ --------------- 31450 11 1.071234 1 Ne dxy 14 0.943189 1 Ne dyz 31451 12 -0.546796 1 Ne dxz 13 0.412291 1 Ne dyy 31452 10 -0.402306 1 Ne dxx 31453 31454 Vector 12 Occ=0.000000D+00 E= 2.595088D+00 31455 MO Center= 1.8D-17, 4.5D-17, 1.1D-17, r^2= 4.1D-01 31456 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31457 ----- ------------ --------------- ----- ------------ --------------- 31458 12 1.436999 1 Ne dxz 14 0.715969 1 Ne dyz 31459 11 -0.316792 1 Ne dxy 13 0.315910 1 Ne dyy 31460 10 -0.233237 1 Ne dxx 31461 31462 Vector 13 Occ=0.000000D+00 E= 2.595088D+00 31463 MO Center= 6.7D-17, 6.1D-17, 1.1D-16, r^2= 4.1D-01 31464 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31465 ----- ------------ --------------- ----- ------------ --------------- 31466 11 0.801998 1 Ne dxy 15 -0.780855 1 Ne dzz 31467 10 0.683330 1 Ne dxx 12 0.372433 1 Ne dxz 31468 14 -0.213826 1 Ne dyz 31469 31470 Vector 14 Occ=0.000000D+00 E= 2.595088D+00 31471 MO Center= -7.1D-18, -6.4D-18, -4.9D-17, r^2= 4.1D-01 31472 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31473 ----- ------------ --------------- ----- ------------ --------------- 31474 11 1.040474 1 Ne dxy 12 0.693159 1 Ne dxz 31475 15 0.606441 1 Ne dzz 13 -0.509355 1 Ne dyy 31476 14 -0.404559 1 Ne dyz 31477 31478 Vector 15 Occ=0.000000D+00 E= 4.754664D+00 31479 MO Center= -3.1D-17, -5.0D-19, -1.8D-17, r^2= 5.6D-01 31480 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31481 ----- ------------ --------------- ----- ------------ --------------- 31482 3 2.652709 1 Ne s 10 -1.416791 1 Ne dxx 31483 13 -1.416791 1 Ne dyy 15 -1.416791 1 Ne dzz 31484 1 -0.439109 1 Ne s 2 0.391312 1 Ne s 31485 31486 31487 Task times cpu: 0.1s wall: 0.1s 31488 31489 31490 NWChem Input Module 31491 ------------------- 31492 31493 31494 31495 NWChem DFT Module 31496 ----------------- 31497 31498 31499 31500 31501 Summary of "ao basis" -> "ao basis" (cartesian) 31502 ------------------------------------------------------------------------------ 31503 Tag Description Shells Functions and Types 31504 ---------------- ------------------------------ ------ --------------------- 31505 Ne user specified 6 15 3s2p1d 31506 31507 31508 Caching 1-el integrals 31509 31510 General Information 31511 ------------------- 31512 SCF calculation type: DFT 31513 Wavefunction type: closed shell. 31514 No. of atoms : 1 31515 No. of electrons : 10 31516 Alpha electrons : 5 31517 Beta electrons : 5 31518 Charge : 0 31519 Spin multiplicity: 1 31520 Use of symmetry is: off; symmetry adaption is: off 31521 Maximum number of iterations: 30 31522 AO basis - number of functions: 15 31523 number of shells: 6 31524 Convergence on energy requested: 1.00D-06 31525 Convergence on density requested: 1.00D-05 31526 Convergence on gradient requested: 5.00D-04 31527 31528 XC Information 31529 -------------- 31530 Slater Exchange Functional 1.000 local 31531 VWN V Correlation Functional 1.000 local 31532 31533 Grid Information 31534 ---------------- 31535 Grid used for XC integration: medium 31536 Radial quadrature: Mura-Knowles 31537 Angular quadrature: Lebedev. 31538 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 31539 --- ---------- --------- --------- --------- 31540 Ne 0.50 49 3.0 434 31541 Grid pruning is: on 31542 Number of quadrature shells: 49 31543 Spatial weights used: Erf1 31544 31545 Convergence Information 31546 ----------------------- 31547 Convergence aids based upon iterative change in 31548 total energy or number of iterations. 31549 Levelshifting, if invoked, occurs when the 31550 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 31551 DIIS, if invoked, will attempt to extrapolate 31552 using up to (NFOCK): 10 stored Fock matrices. 31553 31554 Damping( 0%) Levelshifting(0.5) DIIS 31555 --------------- ------------------- --------------- 31556 dE on: start ASAP start 31557 dE off: 2 iters 30 iters 30 iters 31558 31559 31560 Screening Tolerance Information 31561 ------------------------------- 31562 Density screening/tol_rho: 1.00D-10 31563 AO Gaussian exp screening on grid/accAOfunc: 14 31564 CD Gaussian exp screening on grid/accCDfunc: 20 31565 XC Gaussian exp screening on grid/accXCfunc: 20 31566 Schwarz screening/accCoul: 1.00D-08 31567 31568 ================================== 31569 === Current Density Functional === 31570 ================================== 31571 31572 0.25000000 Hartree-Fock Exchange 31573 1.00000000 S12h (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) 31574 GRIMME D3 Correction type 31575 1.00000000 C6 coefficient 31576 0.37705816 C8 coefficient 31577 1.07735222 Cr,6 coefficient 31578 1.00000000 Cr,8 coefficient 31579 14.00000000 Alpha damping parameter 31580 31581 Superposition of Atomic Density Guess 31582 ------------------------------------- 31583 31584 Sum of atomic energies: -128.50462544 31585 31586 Non-variational initial energy 31587 ------------------------------ 31588 31589 Total energy = -128.504625 31590 1-e energy = -182.542959 31591 2-e energy = 54.038334 31592 HOMO = -0.852610 31593 LUMO = 1.078259 31594 31595 Time after variat. SCF: 17.1 31596 Time prior to 1st pass: 17.1 31597 31598 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 31599 Record size in doubles = 12289 No. of grid_pts per rec = 3070 31600 Max. records in memory = 3 Max. recs in file = 253312716 31601 31602 31603 Memory utilization after 1st SCF pass: 31604 Heap Space remaining (MW): 13.07 13069003 31605 Stack Space remaining (MW): 13.11 13107024 31606 31607 convergence iter energy DeltaE RMS-Dens Diis-err time 31608 ---------------- ----- ----------------- --------- --------- --------- ------ 31609 d= 0,ls=0.0,diis 1 -128.9113367908 -1.29D+02 3.94D-03 2.88D-02 17.2 31610 d= 0,ls=0.0,diis 2 -128.9116008106 -2.64D-04 2.35D-03 3.22D-03 17.2 31611 d= 0,ls=0.0,diis 3 -128.9117233335 -1.23D-04 9.69D-04 1.46D-03 17.2 31612 d= 0,ls=0.0,diis 4 -128.9118290229 -1.06D-04 5.70D-06 5.75D-08 17.2 31613 d= 0,ls=0.0,diis 5 -128.9118290268 -3.95D-09 2.16D-08 4.27D-13 17.2 31614 31615 31616 Total DFT energy = -128.911829026832 31617 One electron energy = -182.423911405571 31618 Coulomb energy = 65.963359055140 31619 Exchange-Corr. energy = -12.451276676401 31620 Nuclear repulsion energy = 0.000000000000 31621 31622 Numeric. integr. density = 9.999999377872 31623 31624 Total iterative time = 0.1s 31625 31626 31627 31628 DFT Final Molecular Orbital Analysis 31629 ------------------------------------ 31630 31631 Vector 1 Occ=2.000000D+00 E=-3.106285D+01 31632 MO Center= -1.4D-18, -6.4D-18, 4.3D-19, r^2= 9.5D-03 31633 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31634 ----- ------------ --------------- ----- ------------ --------------- 31635 1 0.999692 1 Ne s 31636 31637 Vector 2 Occ=2.000000D+00 E=-1.494979D+00 31638 MO Center= 8.2D-17, -9.0D-17, 8.1D-18, r^2= 2.7D-01 31639 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31640 ----- ------------ --------------- ----- ------------ --------------- 31641 2 0.574754 1 Ne s 3 0.509648 1 Ne s 31642 1 -0.258923 1 Ne s 31643 31644 Vector 3 Occ=2.000000D+00 E=-5.840033D-01 31645 MO Center= 3.6D-17, -6.5D-18, 6.1D-19, r^2= 3.5D-01 31646 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31647 ----- ------------ --------------- ----- ------------ --------------- 31648 4 0.662897 1 Ne px 6 -0.420316 1 Ne pz 31649 7 0.272991 1 Ne px 5 0.173496 1 Ne py 31650 9 -0.173092 1 Ne pz 31651 31652 Vector 4 Occ=2.000000D+00 E=-5.840033D-01 31653 MO Center= 7.7D-18, 1.2D-16, 9.3D-17, r^2= 3.5D-01 31654 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31655 ----- ------------ --------------- ----- ------------ --------------- 31656 5 0.755816 1 Ne py 8 0.311256 1 Ne py 31657 6 0.272613 1 Ne pz 31658 31659 Vector 5 Occ=2.000000D+00 E=-5.840033D-01 31660 MO Center= 1.2D-17, -4.0D-17, 1.4D-17, r^2= 3.5D-01 31661 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31662 ----- ------------ --------------- ----- ------------ --------------- 31663 6 0.628661 1 Ne pz 4 0.454030 1 Ne px 31664 9 0.258892 1 Ne pz 5 -0.211755 1 Ne py 31665 7 0.186976 1 Ne px 31666 31667 Vector 6 Occ=0.000000D+00 E= 8.492779D-01 31668 MO Center= -1.5D-16, -7.0D-17, 1.3D-16, r^2= 1.1D+00 31669 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31670 ----- ------------ --------------- ----- ------------ --------------- 31671 7 0.718908 1 Ne px 9 -0.688432 1 Ne pz 31672 4 -0.526449 1 Ne px 6 0.504132 1 Ne pz 31673 8 0.407840 1 Ne py 5 -0.298657 1 Ne py 31674 31675 Vector 7 Occ=0.000000D+00 E= 8.492779D-01 31676 MO Center= -1.8D-16, -5.9D-16, -5.5D-16, r^2= 1.1D+00 31677 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31678 ----- ------------ --------------- ----- ------------ --------------- 31679 8 0.783222 1 Ne py 9 0.701410 1 Ne pz 31680 5 -0.573545 1 Ne py 6 -0.513635 1 Ne pz 31681 7 0.227350 1 Ne px 4 -0.166486 1 Ne px 31682 31683 Vector 8 Occ=0.000000D+00 E= 8.492779D-01 31684 MO Center= -8.6D-17, 5.3D-17, -3.1D-17, r^2= 1.1D+00 31685 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31686 ----- ------------ --------------- ----- ------------ --------------- 31687 7 0.767193 1 Ne px 8 -0.614272 1 Ne py 31688 4 -0.561807 1 Ne px 5 0.449825 1 Ne py 31689 9 0.437249 1 Ne pz 6 -0.320192 1 Ne pz 31690 31691 Vector 9 Occ=0.000000D+00 E= 1.109220D+00 31692 MO Center= 2.9D-16, 6.4D-16, 5.8D-16, r^2= 9.3D-01 31693 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31694 ----- ------------ --------------- ----- ------------ --------------- 31695 3 2.636032 1 Ne s 2 -1.474067 1 Ne s 31696 10 -0.552562 1 Ne dxx 13 -0.552562 1 Ne dyy 31697 15 -0.552562 1 Ne dzz 31698 31699 Vector 10 Occ=0.000000D+00 E= 2.695149D+00 31700 MO Center= -1.7D-17, 2.1D-16, 3.6D-17, r^2= 4.1D-01 31701 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31702 ----- ------------ --------------- ----- ------------ --------------- 31703 11 1.156136 1 Ne dxy 14 1.155276 1 Ne dyz 31704 12 -0.529056 1 Ne dxz 31705 31706 Vector 11 Occ=0.000000D+00 E= 2.695149D+00 31707 MO Center= -2.0D-17, 4.7D-17, 8.7D-17, r^2= 4.1D-01 31708 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31709 ----- ------------ --------------- ----- ------------ --------------- 31710 12 1.198353 1 Ne dxz 14 1.095338 1 Ne dyz 31711 11 -0.576187 1 Ne dxy 31712 31713 Vector 12 Occ=0.000000D+00 E= 2.695149D+00 31714 MO Center= 1.4D-16, -4.9D-17, -6.5D-17, r^2= 4.1D-01 31715 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31716 ----- ------------ --------------- ----- ------------ --------------- 31717 11 1.151973 1 Ne dxy 12 1.120925 1 Ne dxz 31718 14 -0.605237 1 Ne dyz 31719 31720 Vector 13 Occ=0.000000D+00 E= 2.695149D+00 31721 MO Center= 7.5D-17, -1.9D-17, 1.2D-16, r^2= 4.1D-01 31722 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31723 ----- ------------ --------------- ----- ------------ --------------- 31724 15 -0.860328 1 Ne dzz 10 0.841825 1 Ne dxx 31725 14 0.289246 1 Ne dyz 31726 31727 Vector 14 Occ=0.000000D+00 E= 2.695149D+00 31728 MO Center= 4.1D-18, -2.1D-18, 2.3D-17, r^2= 4.1D-01 31729 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31730 ----- ------------ --------------- ----- ------------ --------------- 31731 13 0.995000 1 Ne dyy 10 -0.507749 1 Ne dxx 31732 15 -0.487251 1 Ne dzz 31733 31734 Vector 15 Occ=0.000000D+00 E= 4.894317D+00 31735 MO Center= 1.3D-17, 4.4D-19, 2.3D-17, r^2= 5.6D-01 31736 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31737 ----- ------------ --------------- ----- ------------ --------------- 31738 3 2.639551 1 Ne s 10 -1.413942 1 Ne dxx 31739 13 -1.413942 1 Ne dyy 15 -1.413942 1 Ne dzz 31740 1 -0.438953 1 Ne s 2 0.399478 1 Ne s 31741 31742 31743 Task times cpu: 0.1s wall: 0.2s 31744 31745 31746 NWChem Input Module 31747 ------------------- 31748 31749 31750 31751 NWChem DFT Module 31752 ----------------- 31753 31754 31755 31756 31757 Summary of "ao basis" -> "ao basis" (cartesian) 31758 ------------------------------------------------------------------------------ 31759 Tag Description Shells Functions and Types 31760 ---------------- ------------------------------ ------ --------------------- 31761 Ne user specified 6 15 3s2p1d 31762 31763 31764 Caching 1-el integrals 31765 31766 General Information 31767 ------------------- 31768 SCF calculation type: DFT 31769 Wavefunction type: closed shell. 31770 No. of atoms : 1 31771 No. of electrons : 10 31772 Alpha electrons : 5 31773 Beta electrons : 5 31774 Charge : 0 31775 Spin multiplicity: 1 31776 Use of symmetry is: off; symmetry adaption is: off 31777 Maximum number of iterations: 30 31778 AO basis - number of functions: 15 31779 number of shells: 6 31780 Convergence on energy requested: 1.00D-06 31781 Convergence on density requested: 1.00D-05 31782 Convergence on gradient requested: 5.00D-04 31783 31784 XC Information 31785 -------------- 31786 Slater Exchange Functional 1.000 local 31787 VWN V Correlation Functional 1.000 local 31788 31789 Grid Information 31790 ---------------- 31791 Grid used for XC integration: medium 31792 Radial quadrature: Mura-Knowles 31793 Angular quadrature: Lebedev. 31794 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 31795 --- ---------- --------- --------- --------- 31796 Ne 0.50 49 3.0 434 31797 Grid pruning is: on 31798 Number of quadrature shells: 49 31799 Spatial weights used: Erf1 31800 31801 Convergence Information 31802 ----------------------- 31803 Convergence aids based upon iterative change in 31804 total energy or number of iterations. 31805 Levelshifting, if invoked, occurs when the 31806 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 31807 DIIS, if invoked, will attempt to extrapolate 31808 using up to (NFOCK): 10 stored Fock matrices. 31809 31810 Damping( 0%) Levelshifting(0.5) DIIS 31811 --------------- ------------------- --------------- 31812 dE on: start ASAP start 31813 dE off: 2 iters 30 iters 30 iters 31814 31815 31816 Screening Tolerance Information 31817 ------------------------------- 31818 Density screening/tol_rho: 1.00D-10 31819 AO Gaussian exp screening on grid/accAOfunc: 14 31820 CD Gaussian exp screening on grid/accCDfunc: 20 31821 XC Gaussian exp screening on grid/accXCfunc: 20 31822 Schwarz screening/accCoul: 1.00D-08 31823 31824 ================================== 31825 === Current Density Functional === 31826 ================================== 31827 31828 1.00000000 SOGGA (Y Zhao, DG Truhlar, J.Chem.Phys. 128, 184109 (2008) doi:10.1063/1.2912068) 31829 31830 Superposition of Atomic Density Guess 31831 ------------------------------------- 31832 31833 Sum of atomic energies: -128.50462544 31834 31835 Non-variational initial energy 31836 ------------------------------ 31837 31838 Total energy = -128.504625 31839 1-e energy = -182.542959 31840 2-e energy = 54.038334 31841 HOMO = -0.852610 31842 LUMO = 1.078259 31843 31844 Time after variat. SCF: 17.3 31845 Time prior to 1st pass: 17.3 31846 31847 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 31848 Record size in doubles = 12289 No. of grid_pts per rec = 3070 31849 Max. records in memory = 3 Max. recs in file = 253312716 31850 31851 31852 Memory utilization after 1st SCF pass: 31853 Heap Space remaining (MW): 13.07 13069003 31854 Stack Space remaining (MW): 13.11 13107024 31855 31856 convergence iter energy DeltaE RMS-Dens Diis-err time 31857 ---------------- ----- ----------------- --------- --------- --------- ------ 31858 d= 0,ls=0.0,diis 1 -128.4232148016 -1.28D+02 8.31D-03 1.41D-01 17.3 31859 d= 0,ls=0.0,diis 2 -128.4236954223 -4.81D-04 6.60D-03 2.22D-02 17.3 31860 d= 0,ls=0.0,diis 3 -128.4242869658 -5.92D-04 2.93D-03 1.35D-02 17.3 31861 d= 0,ls=0.0,diis 4 -128.4252635840 -9.77D-04 9.44D-06 1.46D-07 17.4 31862 d= 0,ls=0.0,diis 5 -128.4252635944 -1.04D-08 7.71D-08 1.07D-11 17.4 31863 31864 31865 Total DFT energy = -128.425263594406 31866 One electron energy = -182.286035434499 31867 Coulomb energy = 65.800556027078 31868 Exchange-Corr. energy = -11.939784186985 31869 Nuclear repulsion energy = 0.000000000000 31870 31871 Numeric. integr. density = 9.999999370262 31872 31873 Total iterative time = 0.1s 31874 31875 31876 31877 DFT Final Molecular Orbital Analysis 31878 ------------------------------------ 31879 31880 Vector 1 Occ=2.000000D+00 E=-3.038602D+01 31881 MO Center= -3.5D-19, 1.0D-18, -1.1D-18, r^2= 9.5D-03 31882 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31883 ----- ------------ --------------- ----- ------------ --------------- 31884 1 0.998554 1 Ne s 31885 31886 Vector 2 Occ=2.000000D+00 E=-1.313877D+00 31887 MO Center= 1.2D-16, -3.3D-17, -3.7D-18, r^2= 2.8D-01 31888 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31889 ----- ------------ --------------- ----- ------------ --------------- 31890 2 0.564164 1 Ne s 3 0.523446 1 Ne s 31891 1 -0.259452 1 Ne s 31892 31893 Vector 3 Occ=2.000000D+00 E=-4.754942D-01 31894 MO Center= 8.5D-18, 1.2D-17, 4.8D-17, r^2= 3.6D-01 31895 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31896 ----- ------------ --------------- ----- ------------ --------------- 31897 5 0.631943 1 Ne py 4 -0.465130 1 Ne px 31898 8 0.262301 1 Ne py 7 -0.193061 1 Ne px 31899 6 -0.167743 1 Ne pz 31900 31901 Vector 4 Occ=2.000000D+00 E=-4.754942D-01 31902 MO Center= -6.1D-17, -1.1D-17, 9.6D-17, r^2= 3.6D-01 31903 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31904 ----- ------------ --------------- ----- ------------ --------------- 31905 6 0.684086 1 Ne pz 4 -0.403226 1 Ne px 31906 9 0.283943 1 Ne pz 7 -0.167367 1 Ne px 31907 31908 Vector 5 Occ=2.000000D+00 E=-4.754942D-01 31909 MO Center= -2.7D-17, -4.0D-17, -4.0D-17, r^2= 3.6D-01 31910 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31911 ----- ------------ --------------- ----- ------------ --------------- 31912 4 0.514684 1 Ne px 5 0.480845 1 Ne py 31913 6 0.384350 1 Ne pz 7 0.213630 1 Ne px 31914 8 0.199584 1 Ne py 9 0.159532 1 Ne pz 31915 31916 Vector 6 Occ=0.000000D+00 E= 7.918231D-01 31917 MO Center= 2.9D-16, 3.6D-16, -5.3D-16, r^2= 1.1D+00 31918 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31919 ----- ------------ --------------- ----- ------------ --------------- 31920 9 0.822970 1 Ne pz 6 -0.604146 1 Ne pz 31921 8 -0.510241 1 Ne py 7 -0.467058 1 Ne px 31922 5 0.374570 1 Ne py 4 0.342869 1 Ne px 31923 31924 Vector 7 Occ=0.000000D+00 E= 7.918231D-01 31925 MO Center= -6.5D-16, 4.8D-17, -3.4D-16, r^2= 1.1D+00 31926 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31927 ----- ------------ --------------- ----- ------------ --------------- 31928 7 0.950276 1 Ne px 4 -0.697602 1 Ne px 31929 9 0.498386 1 Ne pz 6 -0.365867 1 Ne pz 31930 31931 Vector 8 Occ=0.000000D+00 E= 7.918231D-01 31932 MO Center= 4.3D-17, -2.4D-16, -1.2D-16, r^2= 1.1D+00 31933 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31934 ----- ------------ --------------- ----- ------------ --------------- 31935 8 0.943963 1 Ne py 5 -0.692968 1 Ne py 31936 9 0.479688 1 Ne pz 6 -0.352141 1 Ne pz 31937 7 -0.186015 1 Ne px 31938 31939 Vector 9 Occ=0.000000D+00 E= 1.058892D+00 31940 MO Center= 3.0D-16, -9.4D-17, 1.0D-15, r^2= 9.2D-01 31941 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31942 ----- ------------ --------------- ----- ------------ --------------- 31943 3 2.612692 1 Ne s 2 -1.480866 1 Ne s 31944 10 -0.541987 1 Ne dxx 13 -0.541987 1 Ne dyy 31945 15 -0.541987 1 Ne dzz 31946 31947 Vector 10 Occ=0.000000D+00 E= 2.598660D+00 31948 MO Center= 1.5D-16, -1.5D-16, -5.0D-18, r^2= 4.1D-01 31949 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31950 ----- ------------ --------------- ----- ------------ --------------- 31951 11 1.200480 1 Ne dxy 12 -0.977232 1 Ne dxz 31952 14 0.751494 1 Ne dyz 31953 31954 Vector 11 Occ=0.000000D+00 E= 2.598660D+00 31955 MO Center= -1.3D-16, -1.0D-16, 1.5D-16, r^2= 4.1D-01 31956 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31957 ----- ------------ --------------- ----- ------------ --------------- 31958 14 1.535909 1 Ne dyz 12 0.701924 1 Ne dxz 31959 11 -0.378522 1 Ne dxy 31960 31961 Vector 12 Occ=0.000000D+00 E= 2.598660D+00 31962 MO Center= 8.0D-17, 1.6D-17, 9.6D-18, r^2= 4.1D-01 31963 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31964 ----- ------------ --------------- ----- ------------ --------------- 31965 11 1.177452 1 Ne dxy 12 1.157727 1 Ne dxz 31966 15 -0.261174 1 Ne dzz 14 -0.259671 1 Ne dyz 31967 31968 Vector 13 Occ=0.000000D+00 E= 2.598660D+00 31969 MO Center= -2.3D-17, 1.9D-16, -1.1D-17, r^2= 4.1D-01 31970 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31971 ----- ------------ --------------- ----- ------------ --------------- 31972 13 0.979469 1 Ne dyy 10 -0.653825 1 Ne dxx 31973 15 -0.325644 1 Ne dzz 31974 31975 Vector 14 Occ=0.000000D+00 E= 2.598660D+00 31976 MO Center= 1.1D-16, -4.4D-18, -3.0D-17, r^2= 4.1D-01 31977 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31978 ----- ------------ --------------- ----- ------------ --------------- 31979 15 0.901345 1 Ne dzz 10 -0.736581 1 Ne dxx 31980 12 0.451580 1 Ne dxz 13 -0.164764 1 Ne dyy 31981 11 0.152122 1 Ne dxy 31982 31983 Vector 15 Occ=0.000000D+00 E= 4.758575D+00 31984 MO Center= 4.3D-17, -1.7D-17, 3.8D-17, r^2= 5.6D-01 31985 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31986 ----- ------------ --------------- ----- ------------ --------------- 31987 3 2.659985 1 Ne s 10 -1.418038 1 Ne dxx 31988 13 -1.418038 1 Ne dyy 15 -1.418038 1 Ne dzz 31989 1 -0.441152 1 Ne s 2 0.389255 1 Ne s 31990 31991 31992 Task times cpu: 0.1s wall: 0.1s 31993 31994 31995 NWChem Input Module 31996 ------------------- 31997 31998 31999 32000 NWChem DFT Module 32001 ----------------- 32002 32003 32004 32005 32006 Summary of "ao basis" -> "ao basis" (cartesian) 32007 ------------------------------------------------------------------------------ 32008 Tag Description Shells Functions and Types 32009 ---------------- ------------------------------ ------ --------------------- 32010 Ne user specified 6 15 3s2p1d 32011 32012 32013 Caching 1-el integrals 32014 32015 General Information 32016 ------------------- 32017 SCF calculation type: DFT 32018 Wavefunction type: closed shell. 32019 No. of atoms : 1 32020 No. of electrons : 10 32021 Alpha electrons : 5 32022 Beta electrons : 5 32023 Charge : 0 32024 Spin multiplicity: 1 32025 Use of symmetry is: off; symmetry adaption is: off 32026 Maximum number of iterations: 30 32027 AO basis - number of functions: 15 32028 number of shells: 6 32029 Convergence on energy requested: 1.00D-06 32030 Convergence on density requested: 1.00D-05 32031 Convergence on gradient requested: 5.00D-04 32032 32033 XC Information 32034 -------------- 32035 Slater Exchange Functional 1.000 local 32036 VWN V Correlation Functional 1.000 local 32037 32038 Grid Information 32039 ---------------- 32040 Grid used for XC integration: medium 32041 Radial quadrature: Mura-Knowles 32042 Angular quadrature: Lebedev. 32043 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 32044 --- ---------- --------- --------- --------- 32045 Ne 0.50 49 3.0 434 32046 Grid pruning is: on 32047 Number of quadrature shells: 49 32048 Spatial weights used: Erf1 32049 32050 Convergence Information 32051 ----------------------- 32052 Convergence aids based upon iterative change in 32053 total energy or number of iterations. 32054 Levelshifting, if invoked, occurs when the 32055 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 32056 DIIS, if invoked, will attempt to extrapolate 32057 using up to (NFOCK): 10 stored Fock matrices. 32058 32059 Damping( 0%) Levelshifting(0.5) DIIS 32060 --------------- ------------------- --------------- 32061 dE on: start ASAP start 32062 dE off: 2 iters 30 iters 30 iters 32063 32064 32065 Screening Tolerance Information 32066 ------------------------------- 32067 Density screening/tol_rho: 1.00D-10 32068 AO Gaussian exp screening on grid/accAOfunc: 14 32069 CD Gaussian exp screening on grid/accCDfunc: 20 32070 XC Gaussian exp screening on grid/accXCfunc: 20 32071 Schwarz screening/accCoul: 1.00D-08 32072 32073 ================================== 32074 === Current Density Functional === 32075 ================================== 32076 32077 1.00000000 SOGGA11 (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) 32078 32079 Superposition of Atomic Density Guess 32080 ------------------------------------- 32081 32082 Sum of atomic energies: -128.50462544 32083 32084 Non-variational initial energy 32085 ------------------------------ 32086 32087 Total energy = -128.504625 32088 1-e energy = -182.542959 32089 2-e energy = 54.038334 32090 HOMO = -0.852610 32091 LUMO = 1.078259 32092 32093 Time after variat. SCF: 17.4 32094 Time prior to 1st pass: 17.4 32095 32096 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 32097 Record size in doubles = 12289 No. of grid_pts per rec = 3070 32098 Max. records in memory = 3 Max. recs in file = 253312716 32099 32100 32101 Memory utilization after 1st SCF pass: 32102 Heap Space remaining (MW): 13.07 13069003 32103 Stack Space remaining (MW): 13.11 13107024 32104 32105 convergence iter energy DeltaE RMS-Dens Diis-err time 32106 ---------------- ----- ----------------- --------- --------- --------- ------ 32107 d= 0,ls=0.0,diis 1 -128.9343481820 -1.29D+02 1.69D-03 1.16D-01 17.5 32108 d= 0,ls=0.0,diis 2 -128.9351642045 -8.16D-04 7.98D-04 2.30D-04 17.5 32109 d= 0,ls=0.0,diis 3 -128.9351487413 1.55D-05 4.92D-04 3.97D-04 17.5 32110 d= 0,ls=0.0,diis 4 -128.9351771773 -2.84D-05 7.91D-06 9.84D-08 17.5 32111 d= 0,ls=0.0,diis 5 -128.9351771846 -7.30D-09 1.91D-08 1.69D-13 17.5 32112 32113 32114 Total DFT energy = -128.935177184630 32115 One electron energy = -182.528014928116 32116 Coulomb energy = 66.078956182402 32117 Exchange-Corr. energy = -12.486118438916 32118 Nuclear repulsion energy = 0.000000000000 32119 32120 Numeric. integr. density = 9.999999390726 32121 32122 Total iterative time = 0.1s 32123 32124 32125 32126 DFT Final Molecular Orbital Analysis 32127 ------------------------------------ 32128 32129 Vector 1 Occ=2.000000D+00 E=-3.051211D+01 32130 MO Center= 4.9D-18, -6.8D-20, 8.0D-20, r^2= 9.5D-03 32131 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32132 ----- ------------ --------------- ----- ------------ --------------- 32133 1 0.998643 1 Ne s 32134 32135 Vector 2 Occ=2.000000D+00 E=-1.314354D+00 32136 MO Center= -1.8D-17, -2.5D-17, 5.2D-17, r^2= 2.7D-01 32137 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32138 ----- ------------ --------------- ----- ------------ --------------- 32139 2 0.577062 1 Ne s 3 0.499718 1 Ne s 32140 1 -0.259125 1 Ne s 32141 32142 Vector 3 Occ=2.000000D+00 E=-4.836794D-01 32143 MO Center= -2.4D-18, 1.1D-17, -3.8D-17, r^2= 3.5D-01 32144 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32145 ----- ------------ --------------- ----- ------------ --------------- 32146 5 0.737936 1 Ne py 6 -0.324576 1 Ne pz 32147 8 0.299806 1 Ne py 32148 32149 Vector 4 Occ=2.000000D+00 E=-4.836794D-01 32150 MO Center= -2.8D-17, 9.4D-18, -7.8D-17, r^2= 3.5D-01 32151 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32152 ----- ------------ --------------- ----- ------------ --------------- 32153 6 0.682739 1 Ne pz 5 0.307753 1 Ne py 32154 4 0.298988 1 Ne px 9 0.277381 1 Ne pz 32155 32156 Vector 5 Occ=2.000000D+00 E=-4.836794D-01 32157 MO Center= 3.3D-18, -5.1D-17, 3.3D-18, r^2= 3.5D-01 32158 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32159 ----- ------------ --------------- ----- ------------ --------------- 32160 4 0.748669 1 Ne px 7 0.304167 1 Ne px 32161 6 -0.280635 1 Ne pz 32162 32163 Vector 6 Occ=0.000000D+00 E= 7.419426D-01 32164 MO Center= -1.5D-16, 2.4D-16, 2.8D-16, r^2= 1.1D+00 32165 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32166 ----- ------------ --------------- ----- ------------ --------------- 32167 9 0.846422 1 Ne pz 6 -0.617202 1 Ne pz 32168 8 0.604140 1 Ne py 5 -0.440532 1 Ne py 32169 7 -0.279189 1 Ne px 4 0.203582 1 Ne px 32170 32171 Vector 7 Occ=0.000000D+00 E= 7.419426D-01 32172 MO Center= 4.8D-16, -6.3D-16, 5.2D-16, r^2= 1.1D+00 32173 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32174 ----- ------------ --------------- ----- ------------ --------------- 32175 8 0.686850 1 Ne py 9 -0.657083 1 Ne pz 32176 7 -0.505808 1 Ne px 5 -0.500844 1 Ne py 32177 6 0.479138 1 Ne pz 4 0.368830 1 Ne px 32178 32179 Vector 8 Occ=0.000000D+00 E= 7.419426D-01 32180 MO Center= -2.7D-16, -1.8D-16, 3.2D-17, r^2= 1.1D+00 32181 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32182 ----- ------------ --------------- ----- ------------ --------------- 32183 7 0.908611 1 Ne px 4 -0.662550 1 Ne px 32184 8 0.567992 1 Ne py 5 -0.414173 1 Ne py 32185 32186 Vector 9 Occ=0.000000D+00 E= 1.093557D+00 32187 MO Center= -4.4D-17, 4.8D-16, -9.9D-16, r^2= 9.3D-01 32188 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32189 ----- ------------ --------------- ----- ------------ --------------- 32190 3 2.632216 1 Ne s 2 -1.473620 1 Ne s 32191 10 -0.549955 1 Ne dxx 13 -0.549955 1 Ne dyy 32192 15 -0.549955 1 Ne dzz 32193 32194 Vector 10 Occ=0.000000D+00 E= 2.613192D+00 32195 MO Center= 8.0D-17, -1.5D-16, 4.9D-17, r^2= 4.1D-01 32196 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32197 ----- ------------ --------------- ----- ------------ --------------- 32198 14 0.825600 1 Ne dyz 13 -0.746527 1 Ne dyy 32199 10 0.681521 1 Ne dxx 12 -0.441414 1 Ne dxz 32200 11 0.267470 1 Ne dxy 32201 32202 Vector 11 Occ=0.000000D+00 E= 2.613192D+00 32203 MO Center= -3.3D-17, -1.6D-16, -6.7D-17, r^2= 4.1D-01 32204 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32205 ----- ------------ --------------- ----- ------------ --------------- 32206 14 1.071165 1 Ne dyz 11 0.985365 1 Ne dxy 32207 13 0.480257 1 Ne dyy 10 -0.402617 1 Ne dxx 32208 12 -0.290018 1 Ne dxz 32209 32210 Vector 12 Occ=0.000000D+00 E= 2.613192D+00 32211 MO Center= -3.2D-17, 6.0D-18, 4.8D-17, r^2= 4.1D-01 32212 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32213 ----- ------------ --------------- ----- ------------ --------------- 32214 12 1.347761 1 Ne dxz 14 0.911786 1 Ne dyz 32215 11 -0.593390 1 Ne dxy 32216 32217 Vector 13 Occ=0.000000D+00 E= 2.613192D+00 32218 MO Center= 4.5D-17, 1.9D-17, 1.6D-17, r^2= 4.1D-01 32219 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32220 ----- ------------ --------------- ----- ------------ --------------- 32221 11 1.264244 1 Ne dxy 12 0.950964 1 Ne dxz 32222 14 -0.582588 1 Ne dyz 10 0.206738 1 Ne dxx 32223 13 -0.189575 1 Ne dyy 32224 32225 Vector 14 Occ=0.000000D+00 E= 2.613192D+00 32226 MO Center= -4.9D-17, 3.2D-17, 2.6D-16, r^2= 4.1D-01 32227 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32228 ----- ------------ --------------- ----- ------------ --------------- 32229 15 0.994699 1 Ne dzz 10 -0.575049 1 Ne dxx 32230 13 -0.419650 1 Ne dyy 32231 32232 Vector 15 Occ=0.000000D+00 E= 4.766385D+00 32233 MO Center= -2.2D-17, 1.0D-17, -2.3D-17, r^2= 5.6D-01 32234 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32235 ----- ------------ --------------- ----- ------------ --------------- 32236 3 2.645260 1 Ne s 10 -1.414945 1 Ne dxx 32237 13 -1.414945 1 Ne dyy 15 -1.414945 1 Ne dzz 32238 1 -0.441210 1 Ne s 2 0.397764 1 Ne s 32239 32240 32241 Task times cpu: 0.2s wall: 0.2s 32242 32243 32244 NWChem Input Module 32245 ------------------- 32246 32247 32248 32249 NWChem DFT Module 32250 ----------------- 32251 32252 32253 32254 32255 Summary of "ao basis" -> "ao basis" (cartesian) 32256 ------------------------------------------------------------------------------ 32257 Tag Description Shells Functions and Types 32258 ---------------- ------------------------------ ------ --------------------- 32259 Ne user specified 6 15 3s2p1d 32260 32261 32262 Caching 1-el integrals 32263 32264 General Information 32265 ------------------- 32266 SCF calculation type: DFT 32267 Wavefunction type: closed shell. 32268 No. of atoms : 1 32269 No. of electrons : 10 32270 Alpha electrons : 5 32271 Beta electrons : 5 32272 Charge : 0 32273 Spin multiplicity: 1 32274 Use of symmetry is: off; symmetry adaption is: off 32275 Maximum number of iterations: 30 32276 AO basis - number of functions: 15 32277 number of shells: 6 32278 Convergence on energy requested: 1.00D-06 32279 Convergence on density requested: 1.00D-05 32280 Convergence on gradient requested: 5.00D-04 32281 32282 XC Information 32283 -------------- 32284 Slater Exchange Functional 1.000 local 32285 VWN V Correlation Functional 1.000 local 32286 32287 Grid Information 32288 ---------------- 32289 Grid used for XC integration: medium 32290 Radial quadrature: Mura-Knowles 32291 Angular quadrature: Lebedev. 32292 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 32293 --- ---------- --------- --------- --------- 32294 Ne 0.50 49 3.0 434 32295 Grid pruning is: on 32296 Number of quadrature shells: 49 32297 Spatial weights used: Erf1 32298 32299 Convergence Information 32300 ----------------------- 32301 Convergence aids based upon iterative change in 32302 total energy or number of iterations. 32303 Levelshifting, if invoked, occurs when the 32304 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 32305 DIIS, if invoked, will attempt to extrapolate 32306 using up to (NFOCK): 10 stored Fock matrices. 32307 32308 Damping( 0%) Levelshifting(0.5) DIIS 32309 --------------- ------------------- --------------- 32310 dE on: start ASAP start 32311 dE off: 2 iters 30 iters 30 iters 32312 32313 32314 Screening Tolerance Information 32315 ------------------------------- 32316 Density screening/tol_rho: 1.00D-10 32317 AO Gaussian exp screening on grid/accAOfunc: 14 32318 CD Gaussian exp screening on grid/accCDfunc: 20 32319 XC Gaussian exp screening on grid/accXCfunc: 20 32320 Schwarz screening/accCoul: 1.00D-08 32321 32322 ================================== 32323 === Current Density Functional === 32324 ================================== 32325 32326 0.40150000 Hartree-Fock Exchange 32327 1.00000000 SOGGA11-X (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) 32328 32329 Superposition of Atomic Density Guess 32330 ------------------------------------- 32331 32332 Sum of atomic energies: -128.50462544 32333 32334 Non-variational initial energy 32335 ------------------------------ 32336 32337 Total energy = -128.504625 32338 1-e energy = -182.542959 32339 2-e energy = 54.038334 32340 HOMO = -0.852610 32341 LUMO = 1.078259 32342 32343 Time after variat. SCF: 17.6 32344 Time prior to 1st pass: 17.6 32345 32346 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 32347 Record size in doubles = 12289 No. of grid_pts per rec = 3070 32348 Max. records in memory = 3 Max. recs in file = 253312716 32349 32350 32351 Memory utilization after 1st SCF pass: 32352 Heap Space remaining (MW): 13.07 13069003 32353 Stack Space remaining (MW): 13.11 13107024 32354 32355 convergence iter energy DeltaE RMS-Dens Diis-err time 32356 ---------------- ----- ----------------- --------- --------- --------- ------ 32357 d= 0,ls=0.0,diis 1 -128.9026420763 -1.29D+02 4.62D-03 1.35D-02 17.6 32358 d= 0,ls=0.0,diis 2 -128.9029317511 -2.90D-04 1.98D-03 4.18D-03 17.6 32359 d= 0,ls=0.0,diis 3 -128.9031960416 -2.64D-04 4.45D-04 2.91D-04 17.7 32360 d= 0,ls=0.0,diis 4 -128.9032171544 -2.11D-05 6.39D-06 8.17D-08 17.7 32361 d= 0,ls=0.0,diis 5 -128.9032171595 -5.12D-09 1.06D-07 5.66D-12 17.7 32362 32363 32364 Total DFT energy = -128.903217159501 32365 One electron energy = -182.378805916604 32366 Coulomb energy = 65.913497260846 32367 Exchange-Corr. energy = -12.437908503743 32368 Nuclear repulsion energy = 0.000000000000 32369 32370 Numeric. integr. density = 9.999999372188 32371 32372 Total iterative time = 0.1s 32373 32374 32375 32376 DFT Final Molecular Orbital Analysis 32377 ------------------------------------ 32378 32379 Vector 1 Occ=2.000000D+00 E=-3.142028D+01 32380 MO Center= 1.3D-18, 7.7D-19, -2.6D-19, r^2= 9.5D-03 32381 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32382 ----- ------------ --------------- ----- ------------ --------------- 32383 1 1.000120 1 Ne s 32384 32385 Vector 2 Occ=2.000000D+00 E=-1.596407D+00 32386 MO Center= 5.6D-17, -3.3D-17, -3.2D-17, r^2= 2.7D-01 32387 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32388 ----- ------------ --------------- ----- ------------ --------------- 32389 2 0.574444 1 Ne s 3 0.510927 1 Ne s 32390 1 -0.258635 1 Ne s 32391 32392 Vector 3 Occ=2.000000D+00 E=-6.459468D-01 32393 MO Center= -4.2D-17, -1.8D-17, -3.6D-19, r^2= 3.6D-01 32394 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32395 ----- ------------ --------------- ----- ------------ --------------- 32396 5 0.658451 1 Ne py 4 0.329197 1 Ne px 32397 6 -0.320140 1 Ne pz 8 0.272773 1 Ne py 32398 32399 Vector 4 Occ=2.000000D+00 E=-6.459468D-01 32400 MO Center= -8.1D-19, 4.3D-17, 5.2D-17, r^2= 3.6D-01 32401 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32402 ----- ------------ --------------- ----- ------------ --------------- 32403 6 0.542429 1 Ne pz 5 0.453686 1 Ne py 32404 4 -0.379945 1 Ne px 9 0.224709 1 Ne pz 32405 8 0.187946 1 Ne py 7 -0.157398 1 Ne px 32406 32407 Vector 5 Occ=2.000000D+00 E=-6.459468D-01 32408 MO Center= -1.1D-16, 5.9D-17, -6.6D-17, r^2= 3.6D-01 32409 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32410 ----- ------------ --------------- ----- ------------ --------------- 32411 4 0.625851 1 Ne px 6 0.497695 1 Ne pz 32412 7 0.259268 1 Ne px 9 0.206177 1 Ne pz 32413 32414 Vector 6 Occ=0.000000D+00 E= 8.942961D-01 32415 MO Center= 5.8D-16, 2.1D-16, 5.1D-16, r^2= 1.1D+00 32416 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32417 ----- ------------ --------------- ----- ------------ --------------- 32418 7 0.820303 1 Ne px 9 0.645995 1 Ne pz 32419 4 -0.601820 1 Ne px 6 -0.473938 1 Ne pz 32420 8 0.256697 1 Ne py 5 -0.188327 1 Ne py 32421 32422 Vector 7 Occ=0.000000D+00 E= 8.942961D-01 32423 MO Center= 4.8D-16, 1.1D-16, -6.9D-16, r^2= 1.1D+00 32424 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32425 ----- ------------ --------------- ----- ------------ --------------- 32426 9 0.853932 1 Ne pz 7 -0.649084 1 Ne px 32427 6 -0.626493 1 Ne pz 4 0.476204 1 Ne px 32428 32429 Vector 8 Occ=0.000000D+00 E= 8.942961D-01 32430 MO Center= 1.8D-17, -1.3D-16, 2.0D-17, r^2= 1.1D+00 32431 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32432 ----- ------------ --------------- ----- ------------ --------------- 32433 8 1.041449 1 Ne py 5 -0.764066 1 Ne py 32434 7 -0.248782 1 Ne px 4 0.182520 1 Ne px 32435 32436 Vector 9 Occ=0.000000D+00 E= 1.140377D+00 32437 MO Center= -1.1D-15, -4.4D-17, 2.5D-16, r^2= 9.3D-01 32438 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32439 ----- ------------ --------------- ----- ------------ --------------- 32440 3 2.636350 1 Ne s 2 -1.474154 1 Ne s 32441 10 -0.552807 1 Ne dxx 13 -0.552807 1 Ne dyy 32442 15 -0.552807 1 Ne dzz 32443 32444 Vector 10 Occ=0.000000D+00 E= 2.748842D+00 32445 MO Center= 5.8D-18, -1.4D-16, 1.2D-16, r^2= 4.1D-01 32446 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32447 ----- ------------ --------------- ----- ------------ --------------- 32448 14 1.483805 1 Ne dyz 11 0.646600 1 Ne dxy 32449 13 -0.317369 1 Ne dyy 10 0.250089 1 Ne dxx 32450 12 -0.211286 1 Ne dxz 32451 32452 Vector 11 Occ=0.000000D+00 E= 2.748842D+00 32453 MO Center= 9.7D-17, -1.1D-16, -3.2D-17, r^2= 4.1D-01 32454 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32455 ----- ------------ --------------- ----- ------------ --------------- 32456 10 0.863668 1 Ne dxx 13 -0.768179 1 Ne dyy 32457 14 -0.510070 1 Ne dyz 11 -0.219268 1 Ne dxy 32458 32459 Vector 12 Occ=0.000000D+00 E= 2.748842D+00 32460 MO Center= -1.8D-17, -2.7D-17, 6.2D-17, r^2= 4.1D-01 32461 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32462 ----- ------------ --------------- ----- ------------ --------------- 32463 12 1.447575 1 Ne dxz 11 -0.784508 1 Ne dxy 32464 14 0.526144 1 Ne dyz 32465 32466 Vector 13 Occ=0.000000D+00 E= 2.748842D+00 32467 MO Center= 7.0D-17, 8.0D-18, 1.6D-20, r^2= 4.1D-01 32468 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32469 ----- ------------ --------------- ----- ------------ --------------- 32470 11 1.384328 1 Ne dxy 12 0.922241 1 Ne dxz 32471 14 -0.481273 1 Ne dyz 32472 32473 Vector 14 Occ=0.000000D+00 E= 2.748842D+00 32474 MO Center= 5.7D-17, 9.1D-17, 8.7D-17, r^2= 4.1D-01 32475 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32476 ----- ------------ --------------- ----- ------------ --------------- 32477 15 0.991112 1 Ne dzz 13 -0.553644 1 Ne dyy 32478 10 -0.437467 1 Ne dxx 14 -0.172337 1 Ne dyz 32479 32480 Vector 15 Occ=0.000000D+00 E= 4.971177D+00 32481 MO Center= -2.5D-17, 1.0D-17, -9.4D-19, r^2= 5.6D-01 32482 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32483 ----- ------------ --------------- ----- ------------ --------------- 32484 3 2.638981 1 Ne s 10 -1.413844 1 Ne dxx 32485 13 -1.413844 1 Ne dyy 15 -1.413844 1 Ne dzz 32486 1 -0.438148 1 Ne s 2 0.399611 1 Ne s 32487 32488 32489 Task times cpu: 0.2s wall: 0.2s 32490 32491 32492 NWChem Input Module 32493 ------------------- 32494 32495 32496 32497 NWChem DFT Module 32498 ----------------- 32499 32500 32501 32502 32503 Summary of "ao basis" -> "ao basis" (cartesian) 32504 ------------------------------------------------------------------------------ 32505 Tag Description Shells Functions and Types 32506 ---------------- ------------------------------ ------ --------------------- 32507 Ne user specified 6 15 3s2p1d 32508 32509 32510 Caching 1-el integrals 32511 32512 General Information 32513 ------------------- 32514 SCF calculation type: DFT 32515 Wavefunction type: closed shell. 32516 No. of atoms : 1 32517 No. of electrons : 10 32518 Alpha electrons : 5 32519 Beta electrons : 5 32520 Charge : 0 32521 Spin multiplicity: 1 32522 Use of symmetry is: off; symmetry adaption is: off 32523 Maximum number of iterations: 30 32524 AO basis - number of functions: 15 32525 number of shells: 6 32526 Convergence on energy requested: 1.00D-06 32527 Convergence on density requested: 1.00D-05 32528 Convergence on gradient requested: 5.00D-04 32529 32530 XC Information 32531 -------------- 32532 Slater Exchange Functional 1.000 local 32533 VWN V Correlation Functional 1.000 local 32534 32535 Grid Information 32536 ---------------- 32537 Grid used for XC integration: medium 32538 Radial quadrature: Mura-Knowles 32539 Angular quadrature: Lebedev. 32540 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 32541 --- ---------- --------- --------- --------- 32542 Ne 0.50 49 3.0 434 32543 Grid pruning is: on 32544 Number of quadrature shells: 49 32545 Spatial weights used: Erf1 32546 32547 Convergence Information 32548 ----------------------- 32549 Convergence aids based upon iterative change in 32550 total energy or number of iterations. 32551 Levelshifting, if invoked, occurs when the 32552 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 32553 DIIS, if invoked, will attempt to extrapolate 32554 using up to (NFOCK): 10 stored Fock matrices. 32555 32556 Damping( 0%) Levelshifting(0.5) DIIS 32557 --------------- ------------------- --------------- 32558 dE on: start ASAP start 32559 dE off: 2 iters 30 iters 30 iters 32560 32561 32562 Screening Tolerance Information 32563 ------------------------------- 32564 Density screening/tol_rho: 1.00D-10 32565 AO Gaussian exp screening on grid/accAOfunc: 14 32566 CD Gaussian exp screening on grid/accCDfunc: 20 32567 XC Gaussian exp screening on grid/accXCfunc: 20 32568 Schwarz screening/accCoul: 1.00D-08 32569 32570 ================================== 32571 === Current Density Functional === 32572 ================================== 32573 32574 1.00000000 SSB-D (M Swart, M Sola, FM Bickelhaupt, J.Chem.Phys. 131, 094103 (2009) doi:10.1063/1.3213193) 32575 32576 Superposition of Atomic Density Guess 32577 ------------------------------------- 32578 32579 Sum of atomic energies: -128.50462544 32580 32581 Non-variational initial energy 32582 ------------------------------ 32583 32584 Total energy = -128.504625 32585 1-e energy = -182.542959 32586 2-e energy = 54.038334 32587 HOMO = -0.852610 32588 LUMO = 1.078259 32589 32590 Time after variat. SCF: 17.7 32591 Time prior to 1st pass: 17.7 32592 32593 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 32594 Record size in doubles = 12289 No. of grid_pts per rec = 3070 32595 Max. records in memory = 3 Max. recs in file = 253312716 32596 32597 32598 Memory utilization after 1st SCF pass: 32599 Heap Space remaining (MW): 13.07 13069003 32600 Stack Space remaining (MW): 13.11 13107024 32601 32602 convergence iter energy DeltaE RMS-Dens Diis-err time 32603 ---------------- ----- ----------------- --------- --------- --------- ------ 32604 d= 0,ls=0.0,diis 1 -129.6333164692 -1.30D+02 3.22D-03 1.79D-02 17.8 32605 d= 0,ls=0.0,diis 2 -129.6339743184 -6.58D-04 3.56D-04 4.65D-05 17.8 32606 d= 0,ls=0.0,diis 3 -129.6339729726 1.35D-06 2.04D-04 5.84D-05 17.8 32607 d= 0,ls=0.0,diis 4 -129.6339772536 -4.28D-06 9.35D-06 1.30D-07 17.8 32608 d= 0,ls=0.0,diis 5 -129.6339772633 -9.71D-09 1.24D-08 2.39D-13 17.8 32609 32610 32611 Total DFT energy = -129.633977263308 32612 One electron energy = -182.564503605061 32613 Coulomb energy = 66.131284374492 32614 Exchange-Corr. energy = -13.200758032738 32615 Nuclear repulsion energy = 0.000000000000 32616 32617 Numeric. integr. density = 9.999999383784 32618 32619 Total iterative time = 0.1s 32620 32621 32622 32623 DFT Final Molecular Orbital Analysis 32624 ------------------------------------ 32625 32626 Vector 1 Occ=2.000000D+00 E=-3.067191D+01 32627 MO Center= 3.4D-18, 1.6D-18, 1.9D-19, r^2= 9.4D-03 32628 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32629 ----- ------------ --------------- ----- ------------ --------------- 32630 1 1.000893 1 Ne s 32631 32632 Vector 2 Occ=2.000000D+00 E=-1.369618D+00 32633 MO Center= -1.9D-18, 3.3D-17, 6.0D-17, r^2= 2.7D-01 32634 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32635 ----- ------------ --------------- ----- ------------ --------------- 32636 2 0.586646 1 Ne s 3 0.502138 1 Ne s 32637 1 -0.259015 1 Ne s 32638 32639 Vector 3 Occ=2.000000D+00 E=-4.906568D-01 32640 MO Center= -3.5D-17, -7.6D-18, -1.7D-17, r^2= 3.5D-01 32641 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32642 ----- ------------ --------------- ----- ------------ --------------- 32643 5 0.650799 1 Ne py 4 -0.392332 1 Ne px 32644 6 -0.265677 1 Ne pz 8 0.266356 1 Ne py 32645 7 -0.160572 1 Ne px 32646 32647 Vector 4 Occ=2.000000D+00 E=-4.906568D-01 32648 MO Center= -8.0D-17, -1.2D-17, -4.9D-17, r^2= 3.5D-01 32649 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32650 ----- ------------ --------------- ----- ------------ --------------- 32651 6 0.629183 1 Ne pz 5 0.421455 1 Ne py 32652 4 0.273043 1 Ne px 9 0.257509 1 Ne pz 32653 8 0.172491 1 Ne py 32654 32655 Vector 5 Occ=2.000000D+00 E=-4.906568D-01 32656 MO Center= -2.5D-17, -6.8D-17, 2.5D-17, r^2= 3.5D-01 32657 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32658 ----- ------------ --------------- ----- ------------ --------------- 32659 4 0.647743 1 Ne px 6 -0.426137 1 Ne pz 32660 7 0.265105 1 Ne px 5 0.216527 1 Ne py 32661 9 -0.174407 1 Ne pz 32662 32663 Vector 6 Occ=0.000000D+00 E= 7.841574D-01 32664 MO Center= 9.1D-17, 2.9D-16, -9.8D-17, r^2= 1.1D+00 32665 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32666 ----- ------------ --------------- ----- ------------ --------------- 32667 8 0.960655 1 Ne py 5 -0.702113 1 Ne py 32668 9 -0.391878 1 Ne pz 6 0.286412 1 Ne pz 32669 7 0.285855 1 Ne px 4 -0.208923 1 Ne px 32670 32671 Vector 7 Occ=0.000000D+00 E= 7.841574D-01 32672 MO Center= 1.7D-16, -5.6D-17, 7.6D-17, r^2= 1.1D+00 32673 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32674 ----- ------------ --------------- ----- ------------ --------------- 32675 7 1.033024 1 Ne px 4 -0.755006 1 Ne px 32676 8 -0.301291 1 Ne py 5 0.220204 1 Ne py 32677 32678 Vector 8 Occ=0.000000D+00 E= 7.841574D-01 32679 MO Center= 6.6D-17, 2.6D-16, 7.6D-16, r^2= 1.1D+00 32680 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32681 ----- ------------ --------------- ----- ------------ --------------- 32682 9 1.002171 1 Ne pz 6 -0.732456 1 Ne pz 32683 8 0.380139 1 Ne py 5 -0.277832 1 Ne py 32684 32685 Vector 9 Occ=0.000000D+00 E= 1.039134D+00 32686 MO Center= -3.5D-16, -5.1D-16, -6.9D-16, r^2= 9.3D-01 32687 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32688 ----- ------------ --------------- ----- ------------ --------------- 32689 3 2.621425 1 Ne s 2 -1.472713 1 Ne s 32690 10 -0.542834 1 Ne dxx 13 -0.542834 1 Ne dyy 32691 15 -0.542834 1 Ne dzz 32692 32693 Vector 10 Occ=0.000000D+00 E= 2.590984D+00 32694 MO Center= 1.2D-16, -7.5D-17, 1.7D-17, r^2= 4.1D-01 32695 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32696 ----- ------------ --------------- ----- ------------ --------------- 32697 13 -0.826347 1 Ne dyy 10 0.785474 1 Ne dxx 32698 14 0.547937 1 Ne dyz 11 0.278458 1 Ne dxy 32699 32700 Vector 11 Occ=0.000000D+00 E= 2.590984D+00 32701 MO Center= -6.2D-17, 2.4D-17, -1.6D-17, r^2= 4.1D-01 32702 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32703 ----- ------------ --------------- ----- ------------ --------------- 32704 12 -1.140521 1 Ne dxz 11 1.099836 1 Ne dxy 32705 14 0.512815 1 Ne dyz 10 -0.260466 1 Ne dxx 32706 13 0.206170 1 Ne dyy 32707 32708 Vector 12 Occ=0.000000D+00 E= 2.590984D+00 32709 MO Center= -4.7D-19, 6.4D-17, 1.2D-16, r^2= 4.1D-01 32710 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32711 ----- ------------ --------------- ----- ------------ --------------- 32712 14 1.521665 1 Ne dyz 12 0.685486 1 Ne dxz 32713 13 0.228264 1 Ne dyy 10 -0.197494 1 Ne dxx 32714 11 -0.174739 1 Ne dxy 32715 32716 Vector 13 Occ=0.000000D+00 E= 2.590984D+00 32717 MO Center= -9.8D-17, -3.0D-17, 3.2D-17, r^2= 4.1D-01 32718 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32719 ----- ------------ --------------- ----- ------------ --------------- 32720 11 1.186680 1 Ne dxy 12 0.934581 1 Ne dxz 32721 15 -0.455750 1 Ne dzz 14 -0.308225 1 Ne dyz 32722 10 0.235317 1 Ne dxx 13 0.220434 1 Ne dyy 32723 32724 Vector 14 Occ=0.000000D+00 E= 2.590984D+00 32725 MO Center= -2.3D-17, -2.8D-17, -3.0D-17, r^2= 4.1D-01 32726 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32727 ----- ------------ --------------- ----- ------------ --------------- 32728 15 0.886976 1 Ne dzz 12 0.580201 1 Ne dxz 32729 11 0.523525 1 Ne dxy 10 -0.469904 1 Ne dxx 32730 13 -0.417072 1 Ne dyy 14 -0.162229 1 Ne dyz 32731 32732 Vector 15 Occ=0.000000D+00 E= 4.743880D+00 32733 MO Center= -4.7D-18, 1.7D-17, 1.6D-17, r^2= 5.6D-01 32734 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32735 ----- ------------ --------------- ----- ------------ --------------- 32736 3 2.655471 1 Ne s 10 -1.417703 1 Ne dxx 32737 13 -1.417703 1 Ne dyy 15 -1.417703 1 Ne dzz 32738 1 -0.436146 1 Ne s 2 0.387012 1 Ne s 32739 32740 32741 Task times cpu: 0.1s wall: 0.1s 32742 32743 32744 NWChem Input Module 32745 ------------------- 32746 32747 32748 32749 NWChem DFT Module 32750 ----------------- 32751 32752 32753 32754 32755 Summary of "ao basis" -> "ao basis" (cartesian) 32756 ------------------------------------------------------------------------------ 32757 Tag Description Shells Functions and Types 32758 ---------------- ------------------------------ ------ --------------------- 32759 Ne user specified 6 15 3s2p1d 32760 32761 32762 int_init: cando_txs set to always be F 32763 Caching 1-el integrals 32764 32765 General Information 32766 ------------------- 32767 SCF calculation type: DFT 32768 Wavefunction type: closed shell. 32769 No. of atoms : 1 32770 No. of electrons : 10 32771 Alpha electrons : 5 32772 Beta electrons : 5 32773 Charge : 0 32774 Spin multiplicity: 1 32775 Use of symmetry is: off; symmetry adaption is: off 32776 Maximum number of iterations: 30 32777 This is a Direct SCF calculation. 32778 AO basis - number of functions: 15 32779 number of shells: 6 32780 Convergence on energy requested: 1.00D-06 32781 Convergence on density requested: 1.00D-05 32782 Convergence on gradient requested: 5.00D-04 32783 32784 XC Information 32785 -------------- 32786 Slater Exchange Functional 1.000 local 32787 VWN V Correlation Functional 1.000 local 32788 32789 Range-Separation Parameters 32790 --------------------------- 32791 Alpha : 0.00 32792 Beta : 1.00 32793 Gamma : 0.33 32794 Short-Range HF : T 32795 32796 Grid Information 32797 ---------------- 32798 Grid used for XC integration: medium 32799 Radial quadrature: Mura-Knowles 32800 Angular quadrature: Lebedev. 32801 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 32802 --- ---------- --------- --------- --------- 32803 Ne 0.50 49 3.0 434 32804 Grid pruning is: on 32805 Number of quadrature shells: 49 32806 Spatial weights used: Erf1 32807 32808 Convergence Information 32809 ----------------------- 32810 Convergence aids based upon iterative change in 32811 total energy or number of iterations. 32812 Levelshifting, if invoked, occurs when the 32813 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 32814 DIIS, if invoked, will attempt to extrapolate 32815 using up to (NFOCK): 10 stored Fock matrices. 32816 32817 Damping( 0%) Levelshifting(0.5) DIIS 32818 --------------- ------------------- --------------- 32819 dE on: start ASAP start 32820 dE off: 2 iters 30 iters 30 iters 32821 32822 32823 Screening Tolerance Information 32824 ------------------------------- 32825 Density screening/tol_rho: 1.00D-10 32826 AO Gaussian exp screening on grid/accAOfunc: 14 32827 CD Gaussian exp screening on grid/accCDfunc: 20 32828 XC Gaussian exp screening on grid/accXCfunc: 20 32829 Schwarz screening/accCoul: 1.00D-08 32830 32831 ================================== 32832 === Current Density Functional === 32833 ================================== 32834 32835 0.25000000 Hartree-Fock Exchange 32836 1.00000000 HSE (J Heyd, GE Scuseria, M Ernzerhof, J.Chem.Phys. 118, 8207 (2003) doi:10.1063/1.2204597) 32837 32838 Range-Separation Parameters 32839 --------------------------- 32840 Alpha : 0.00 32841 Beta : 1.00 32842 Gamma : 0.33 32843 Short-Range HF : T 32844 32845 Superposition of Atomic Density Guess 32846 ------------------------------------- 32847 32848 Sum of atomic energies: -128.50462544 32849 32850 Non-variational initial energy 32851 ------------------------------ 32852 32853 Total energy = -128.504625 32854 1-e energy = -182.542959 32855 2-e energy = 54.038334 32856 HOMO = -0.852610 32857 LUMO = 1.078259 32858 32859 Time after variat. SCF: 17.9 32860 Time prior to 1st pass: 17.9 32861 32862 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 32863 Record size in doubles = 12289 No. of grid_pts per rec = 3070 32864 Max. records in memory = 3 Max. recs in file = 253312716 32865 32866 32867 Memory utilization after 1st SCF pass: 32868 Heap Space remaining (MW): 13.07 13069846 32869 Stack Space remaining (MW): 13.11 13107024 32870 32871 convergence iter energy DeltaE RMS-Dens Diis-err time 32872 ---------------- ----- ----------------- --------- --------- --------- ------ 32873 d= 0,ls=0.0,diis 1 -128.8717874396 -1.29D+02 3.75D-03 4.10D-02 17.9 32874 d= 0,ls=0.0,diis 2 -128.8720851570 -2.98D-04 2.49D-03 2.87D-03 17.9 32875 d= 0,ls=0.0,diis 3 -128.8721385912 -5.34D-05 1.16D-03 2.11D-03 17.9 32876 d= 0,ls=0.0,diis 4 -128.8722914641 -1.53D-04 1.79D-06 4.46D-09 17.9 32877 d= 0,ls=0.0,diis 5 -128.8722914644 -3.41D-10 5.85D-08 5.72D-12 18.0 32878 32879 32880 Total DFT energy = -128.872291464406 32881 One electron energy = -182.441640447680 32882 Coulomb energy = 65.982333400234 32883 Exchange-Corr. energy = -12.412984416959 32884 Nuclear repulsion energy = 0.000000000000 32885 32886 Numeric. integr. density = 9.999999382277 32887 32888 Total iterative time = 0.1s 32889 32890 32891 32892 DFT Final Molecular Orbital Analysis 32893 ------------------------------------ 32894 32895 Vector 1 Occ=2.000000D+00 E=-3.101300D+01 32896 MO Center= 1.2D-18, 1.8D-18, 1.0D-19, r^2= 9.5D-03 32897 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32898 ----- ------------ --------------- ----- ------------ --------------- 32899 1 0.999458 1 Ne s 32900 32901 Vector 2 Occ=2.000000D+00 E=-1.440055D+00 32902 MO Center= 1.5D-18, -3.0D-17, 1.8D-17, r^2= 2.7D-01 32903 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32904 ----- ------------ --------------- ----- ------------ --------------- 32905 2 0.572351 1 Ne s 3 0.510686 1 Ne s 32906 1 -0.258758 1 Ne s 32907 32908 Vector 3 Occ=2.000000D+00 E=-5.402437D-01 32909 MO Center= 2.4D-17, -7.2D-18, -7.0D-18, r^2= 3.5D-01 32910 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32911 ----- ------------ --------------- ----- ------------ --------------- 32912 5 0.771496 1 Ne py 8 0.316244 1 Ne py 32913 4 -0.183563 1 Ne px 32914 32915 Vector 4 Occ=2.000000D+00 E=-5.402437D-01 32916 MO Center= -7.1D-18, -7.3D-18, -1.9D-17, r^2= 3.5D-01 32917 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32918 ----- ------------ --------------- ----- ------------ --------------- 32919 6 0.637845 1 Ne pz 4 -0.439742 1 Ne px 32920 9 0.261459 1 Ne pz 5 -0.217637 1 Ne py 32921 7 -0.180255 1 Ne px 32922 32923 Vector 5 Occ=2.000000D+00 E=-5.402437D-01 32924 MO Center= -2.4D-17, 2.3D-18, -2.3D-17, r^2= 3.5D-01 32925 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32926 ----- ------------ --------------- ----- ------------ --------------- 32927 4 0.648472 1 Ne px 6 0.471228 1 Ne pz 32928 7 0.265815 1 Ne px 9 0.193161 1 Ne pz 32929 32930 Vector 6 Occ=0.000000D+00 E= 8.145871D-01 32931 MO Center= 3.5D-16, 8.0D-16, 5.3D-16, r^2= 1.1D+00 32932 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32933 ----- ------------ --------------- ----- ------------ --------------- 32934 8 0.849580 1 Ne py 5 -0.621234 1 Ne py 32935 9 0.533243 1 Ne pz 6 -0.389921 1 Ne pz 32936 7 0.389545 1 Ne px 4 -0.284845 1 Ne px 32937 32938 Vector 7 Occ=0.000000D+00 E= 8.145871D-01 32939 MO Center= 4.4D-16, -5.0D-16, 4.4D-16, r^2= 1.1D+00 32940 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32941 ----- ------------ --------------- ----- ------------ --------------- 32942 8 0.656925 1 Ne py 9 -0.617649 1 Ne pz 32943 7 -0.587230 1 Ne px 5 -0.480360 1 Ne py 32944 6 0.451640 1 Ne pz 4 0.429397 1 Ne px 32945 32946 Vector 8 Occ=0.000000D+00 E= 8.145871D-01 32947 MO Center= -4.0D-16, -2.8D-17, 3.4D-16, r^2= 1.1D+00 32948 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32949 ----- ------------ --------------- ----- ------------ --------------- 32950 7 0.813201 1 Ne px 9 -0.701456 1 Ne pz 32951 4 -0.594632 1 Ne px 6 0.512922 1 Ne pz 32952 32953 Vector 9 Occ=0.000000D+00 E= 1.078606D+00 32954 MO Center= -4.1D-16, -3.2D-16, -1.3D-15, r^2= 9.3D-01 32955 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32956 ----- ------------ --------------- ----- ------------ --------------- 32957 3 2.630095 1 Ne s 2 -1.475639 1 Ne s 32958 10 -0.549765 1 Ne dxx 13 -0.549765 1 Ne dyy 32959 15 -0.549765 1 Ne dzz 32960 32961 Vector 10 Occ=0.000000D+00 E= 2.651324D+00 32962 MO Center= -3.3D-17, -7.8D-17, -3.5D-17, r^2= 4.1D-01 32963 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32964 ----- ------------ --------------- ----- ------------ --------------- 32965 14 1.229468 1 Ne dyz 11 1.134168 1 Ne dxy 32966 12 0.387662 1 Ne dxz 32967 32968 Vector 11 Occ=0.000000D+00 E= 2.651324D+00 32969 MO Center= 8.9D-17, -1.7D-17, -2.6D-17, r^2= 4.1D-01 32970 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32971 ----- ------------ --------------- ----- ------------ --------------- 32972 13 -0.800218 1 Ne dyy 10 0.774495 1 Ne dxx 32973 11 0.544735 1 Ne dxy 12 -0.457231 1 Ne dxz 32974 32975 Vector 12 Occ=0.000000D+00 E= 2.651324D+00 32976 MO Center= -1.2D-16, 3.4D-17, -8.6D-17, r^2= 4.1D-01 32977 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32978 ----- ------------ --------------- ----- ------------ --------------- 32979 12 1.189538 1 Ne dxz 11 -0.891074 1 Ne dxy 32980 14 0.541530 1 Ne dyz 13 -0.389373 1 Ne dyy 32981 10 0.298244 1 Ne dxx 32982 32983 Vector 13 Occ=0.000000D+00 E= 2.651324D+00 32984 MO Center= 8.7D-19, 1.3D-18, 6.9D-18, r^2= 4.1D-01 32985 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32986 ----- ------------ --------------- ----- ------------ --------------- 32987 14 -1.074546 1 Ne dyz 12 1.025728 1 Ne dxz 32988 11 0.757357 1 Ne dxy 15 0.268804 1 Ne dzz 32989 10 -0.161212 1 Ne dxx 32990 32991 Vector 14 Occ=0.000000D+00 E= 2.651324D+00 32992 MO Center= 4.8D-17, 3.0D-17, 1.3D-17, r^2= 4.1D-01 32993 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32994 ----- ------------ --------------- ----- ------------ --------------- 32995 15 0.956186 1 Ne dzz 10 -0.517646 1 Ne dxx 32996 13 -0.438539 1 Ne dyy 12 -0.416580 1 Ne dxz 32997 11 -0.222094 1 Ne dxy 14 0.167345 1 Ne dyz 32998 32999 Vector 15 Occ=0.000000D+00 E= 4.844711D+00 33000 MO Center= 1.2D-17, 3.9D-17, -3.3D-17, r^2= 5.6D-01 33001 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33002 ----- ------------ --------------- ----- ------------ --------------- 33003 3 2.645268 1 Ne s 10 -1.415030 1 Ne dxx 33004 13 -1.415030 1 Ne dyy 15 -1.415030 1 Ne dzz 33005 1 -0.439571 1 Ne s 2 0.397109 1 Ne s 33006 33007 33008 Task times cpu: 0.1s wall: 0.1s 33009 33010 33011 NWChem Input Module 33012 ------------------- 33013 33014 33015 33016 NWChem DFT Module 33017 ----------------- 33018 33019 33020 33021 33022 Summary of "ao basis" -> "ao basis" (cartesian) 33023 ------------------------------------------------------------------------------ 33024 Tag Description Shells Functions and Types 33025 ---------------- ------------------------------ ------ --------------------- 33026 Ne user specified 6 15 3s2p1d 33027 33028 33029 int_init: cando_txs set to always be F 33030 Caching 1-el integrals 33031 33032 General Information 33033 ------------------- 33034 SCF calculation type: DFT 33035 Wavefunction type: closed shell. 33036 No. of atoms : 1 33037 No. of electrons : 10 33038 Alpha electrons : 5 33039 Beta electrons : 5 33040 Charge : 0 33041 Spin multiplicity: 1 33042 Use of symmetry is: off; symmetry adaption is: off 33043 Maximum number of iterations: 30 33044 This is a Direct SCF calculation. 33045 AO basis - number of functions: 15 33046 number of shells: 6 33047 Convergence on energy requested: 1.00D-06 33048 Convergence on density requested: 1.00D-05 33049 Convergence on gradient requested: 5.00D-04 33050 33051 XC Information 33052 -------------- 33053 Slater Exchange Functional 1.000 local 33054 VWN V Correlation Functional 1.000 local 33055 33056 Range-Separation Parameters 33057 --------------------------- 33058 Alpha : 0.00 33059 Beta : 0.34 33060 Gamma : 1.52 33061 Short-Range HF : F 33062 33063 Grid Information 33064 ---------------- 33065 Grid used for XC integration: medium 33066 Radial quadrature: Mura-Knowles 33067 Angular quadrature: Lebedev. 33068 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 33069 --- ---------- --------- --------- --------- 33070 Ne 0.50 49 3.0 434 33071 Grid pruning is: on 33072 Number of quadrature shells: 49 33073 Spatial weights used: Erf1 33074 33075 Convergence Information 33076 ----------------------- 33077 Convergence aids based upon iterative change in 33078 total energy or number of iterations. 33079 Levelshifting, if invoked, occurs when the 33080 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 33081 DIIS, if invoked, will attempt to extrapolate 33082 using up to (NFOCK): 10 stored Fock matrices. 33083 33084 Damping( 0%) Levelshifting(0.5) DIIS 33085 --------------- ------------------- --------------- 33086 dE on: start ASAP start 33087 dE off: 2 iters 30 iters 30 iters 33088 33089 33090 Screening Tolerance Information 33091 ------------------------------- 33092 Density screening/tol_rho: 1.00D-10 33093 AO Gaussian exp screening on grid/accAOfunc: 14 33094 CD Gaussian exp screening on grid/accCDfunc: 20 33095 XC Gaussian exp screening on grid/accXCfunc: 20 33096 Schwarz screening/accCoul: 1.00D-08 33097 33098 ================================== 33099 === Current Density Functional === 33100 ================================== 33101 33102 1.00000000 Hartree-Fock Exchange 33103 1.00000000 CAM-S12g (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) 33104 GRIMME D3 Correction type 33105 1.00000000 C6 coefficient 33106 0.86124355 C8 coefficient 33107 1.20250451 Cr,6 coefficient 33108 1.00000000 Cr,8 coefficient 33109 14.00000000 Alpha damping parameter 33110 33111 Range-Separation Parameters 33112 --------------------------- 33113 Alpha : 0.00 33114 Beta : 0.34 33115 Gamma : 1.52 33116 Short-Range HF : F 33117 33118 Superposition of Atomic Density Guess 33119 ------------------------------------- 33120 33121 Sum of atomic energies: -128.50462544 33122 33123 Non-variational initial energy 33124 ------------------------------ 33125 33126 Total energy = -128.504625 33127 1-e energy = -182.542959 33128 2-e energy = 54.038334 33129 HOMO = -0.852610 33130 LUMO = 1.078259 33131 33132 Time after variat. SCF: 18.0 33133 Time prior to 1st pass: 18.0 33134 33135 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 33136 Record size in doubles = 12289 No. of grid_pts per rec = 3070 33137 Max. records in memory = 3 Max. recs in file = 253312716 33138 33139 33140 Memory utilization after 1st SCF pass: 33141 Heap Space remaining (MW): 13.07 13069846 33142 Stack Space remaining (MW): 13.11 13107024 33143 33144 convergence iter energy DeltaE RMS-Dens Diis-err time 33145 ---------------- ----- ----------------- --------- --------- --------- ------ 33146 d= 0,ls=0.0,diis 1 -128.8995399762 -1.29D+02 3.86D-03 5.15D-02 18.0 33147 d= 0,ls=0.0,diis 2 -128.9000289178 -4.89D-04 1.74D-03 1.52D-03 18.0 33148 d= 0,ls=0.0,diis 3 -128.9000616476 -3.27D-05 8.10D-04 1.04D-03 18.0 33149 d= 0,ls=0.0,diis 4 -128.9001360115 -7.44D-05 5.21D-06 2.08D-08 18.1 33150 d= 0,ls=0.0,diis 5 -128.9001360133 -1.74D-09 2.85D-07 1.30D-10 18.1 33151 33152 33153 Total DFT energy = -128.900136013269 33154 One electron energy = -182.458557754606 33155 Coulomb energy = 66.001312714294 33156 Exchange-Corr. energy = -12.442890972957 33157 Nuclear repulsion energy = 0.000000000000 33158 33159 Numeric. integr. density = 9.999999384461 33160 33161 Total iterative time = 0.1s 33162 33163 33164 33165 DFT Final Molecular Orbital Analysis 33166 ------------------------------------ 33167 33168 Vector 1 Occ=2.000000D+00 E=-3.074194D+01 33169 MO Center= -5.6D-18, -5.9D-18, -4.1D-18, r^2= 9.5D-03 33170 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33171 ----- ------------ --------------- ----- ------------ --------------- 33172 1 0.999267 1 Ne s 33173 33174 Vector 2 Occ=2.000000D+00 E=-1.531126D+00 33175 MO Center= 9.1D-17, -6.0D-17, 3.2D-17, r^2= 2.7D-01 33176 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33177 ----- ------------ --------------- ----- ------------ --------------- 33178 2 0.571670 1 Ne s 3 0.514194 1 Ne s 33179 1 -0.259497 1 Ne s 33180 33181 Vector 3 Occ=2.000000D+00 E=-6.153669D-01 33182 MO Center= 2.5D-17, 4.4D-17, -1.6D-16, r^2= 3.5D-01 33183 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33184 ----- ------------ --------------- ----- ------------ --------------- 33185 6 0.624450 1 Ne pz 5 -0.451444 1 Ne py 33186 9 0.255374 1 Ne pz 4 0.233535 1 Ne px 33187 8 -0.184622 1 Ne py 33188 33189 Vector 4 Occ=2.000000D+00 E=-6.153669D-01 33190 MO Center= 1.2D-17, -5.2D-17, 5.9D-18, r^2= 3.5D-01 33191 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33192 ----- ------------ --------------- ----- ------------ --------------- 33193 5 0.592655 1 Ne py 6 0.505059 1 Ne pz 33194 8 0.242371 1 Ne py 9 0.206549 1 Ne pz 33195 4 -0.204826 1 Ne px 33196 33197 Vector 5 Occ=2.000000D+00 E=-6.153669D-01 33198 MO Center= -2.2D-17, 4.7D-17, -4.5D-17, r^2= 3.5D-01 33199 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33200 ----- ------------ --------------- ----- ------------ --------------- 33201 4 0.742823 1 Ne px 5 0.305347 1 Ne py 33202 7 0.303784 1 Ne px 33203 33204 Vector 6 Occ=0.000000D+00 E= 8.699723D-01 33205 MO Center= -4.4D-17, 7.9D-16, 1.7D-16, r^2= 1.1D+00 33206 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33207 ----- ------------ --------------- ----- ------------ --------------- 33208 8 1.058261 1 Ne py 5 -0.773263 1 Ne py 33209 9 0.170576 1 Ne pz 33210 33211 Vector 7 Occ=0.000000D+00 E= 8.699723D-01 33212 MO Center= -2.1D-16, -5.1D-17, 3.0D-16, r^2= 1.1D+00 33213 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33214 ----- ------------ --------------- ----- ------------ --------------- 33215 9 0.920729 1 Ne pz 6 -0.672770 1 Ne pz 33216 7 -0.521704 1 Ne px 4 0.381205 1 Ne px 33217 8 -0.195836 1 Ne py 33218 33219 Vector 8 Occ=0.000000D+00 E= 8.699723D-01 33220 MO Center= 6.7D-16, -4.8D-17, 3.5D-16, r^2= 1.1D+00 33221 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33222 ----- ------------ --------------- ----- ------------ --------------- 33223 7 0.936396 1 Ne px 4 -0.684218 1 Ne px 33224 9 0.530500 1 Ne pz 6 -0.387632 1 Ne pz 33225 33226 Vector 9 Occ=0.000000D+00 E= 1.135500D+00 33227 MO Center= -3.5D-16, -7.4D-16, -9.2D-16, r^2= 9.3D-01 33228 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33229 ----- ------------ --------------- ----- ------------ --------------- 33230 3 2.641275 1 Ne s 2 -1.474262 1 Ne s 33231 10 -0.555935 1 Ne dxx 13 -0.555935 1 Ne dyy 33232 15 -0.555935 1 Ne dzz 33233 33234 Vector 10 Occ=0.000000D+00 E= 2.723684D+00 33235 MO Center= -3.3D-17, -4.6D-17, -1.8D-17, r^2= 4.1D-01 33236 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33237 ----- ------------ --------------- ----- ------------ --------------- 33238 13 0.903288 1 Ne dyy 10 -0.762607 1 Ne dxx 33239 14 0.391169 1 Ne dyz 33240 33241 Vector 11 Occ=0.000000D+00 E= 2.723684D+00 33242 MO Center= 4.8D-17, 1.0D-16, 3.9D-17, r^2= 4.1D-01 33243 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33244 ----- ------------ --------------- ----- ------------ --------------- 33245 14 1.393142 1 Ne dyz 11 -0.842468 1 Ne dxy 33246 12 0.484481 1 Ne dxz 10 0.182110 1 Ne dxx 33247 13 -0.152678 1 Ne dyy 33248 33249 Vector 12 Occ=0.000000D+00 E= 2.723684D+00 33250 MO Center= 3.0D-17, 5.2D-17, -1.1D-17, r^2= 4.1D-01 33251 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33252 ----- ------------ --------------- ----- ------------ --------------- 33253 12 1.132823 1 Ne dxz 11 -0.844526 1 Ne dxy 33254 14 -0.830281 1 Ne dyz 15 0.294611 1 Ne dzz 33255 10 -0.263209 1 Ne dxx 33256 33257 Vector 13 Occ=0.000000D+00 E= 2.723684D+00 33258 MO Center= 5.9D-18, 4.5D-17, 2.6D-17, r^2= 4.1D-01 33259 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33260 ----- ------------ --------------- ----- ------------ --------------- 33261 11 1.230121 1 Ne dxy 12 0.955181 1 Ne dxz 33262 14 0.410546 1 Ne dyz 15 0.363207 1 Ne dzz 33263 13 -0.231920 1 Ne dyy 33264 33265 Vector 14 Occ=0.000000D+00 E= 2.723684D+00 33266 MO Center= -7.4D-18, 1.5D-17, -8.4D-17, r^2= 4.1D-01 33267 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33268 ----- ------------ --------------- ----- ------------ --------------- 33269 15 0.872140 1 Ne dzz 12 -0.748506 1 Ne dxz 33270 10 -0.546582 1 Ne dxx 13 -0.325558 1 Ne dyy 33271 11 -0.246529 1 Ne dxy 14 0.219609 1 Ne dyz 33272 33273 Vector 15 Occ=0.000000D+00 E= 4.918170D+00 33274 MO Center= 1.3D-17, -6.2D-17, 1.6D-17, r^2= 5.5D-01 33275 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33276 ----- ------------ --------------- ----- ------------ --------------- 33277 3 2.633422 1 Ne s 10 -1.412623 1 Ne dxx 33278 13 -1.412623 1 Ne dyy 15 -1.412623 1 Ne dzz 33279 1 -0.439581 1 Ne s 2 0.403151 1 Ne s 33280 33281 33282 Task times cpu: 0.1s wall: 0.1s 33283 33284 33285 NWChem Input Module 33286 ------------------- 33287 33288 33289 33290 NWChem DFT Module 33291 ----------------- 33292 33293 33294 33295 33296 Summary of "ao basis" -> "ao basis" (cartesian) 33297 ------------------------------------------------------------------------------ 33298 Tag Description Shells Functions and Types 33299 ---------------- ------------------------------ ------ --------------------- 33300 Ne user specified 6 15 3s2p1d 33301 33302 33303 int_init: cando_txs set to always be F 33304 Caching 1-el integrals 33305 33306 General Information 33307 ------------------- 33308 SCF calculation type: DFT 33309 Wavefunction type: closed shell. 33310 No. of atoms : 1 33311 No. of electrons : 10 33312 Alpha electrons : 5 33313 Beta electrons : 5 33314 Charge : 0 33315 Spin multiplicity: 1 33316 Use of symmetry is: off; symmetry adaption is: off 33317 Maximum number of iterations: 30 33318 This is a Direct SCF calculation. 33319 AO basis - number of functions: 15 33320 number of shells: 6 33321 Convergence on energy requested: 1.00D-06 33322 Convergence on density requested: 1.00D-05 33323 Convergence on gradient requested: 5.00D-04 33324 33325 XC Information 33326 -------------- 33327 Slater Exchange Functional 1.000 local 33328 VWN V Correlation Functional 1.000 local 33329 33330 Range-Separation Parameters 33331 --------------------------- 33332 Alpha : 0.25 33333 Beta : 0.11 33334 Gamma : 0.49 33335 Short-Range HF : F 33336 33337 Grid Information 33338 ---------------- 33339 Grid used for XC integration: medium 33340 Radial quadrature: Mura-Knowles 33341 Angular quadrature: Lebedev. 33342 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 33343 --- ---------- --------- --------- --------- 33344 Ne 0.50 49 3.0 434 33345 Grid pruning is: on 33346 Number of quadrature shells: 49 33347 Spatial weights used: Erf1 33348 33349 Convergence Information 33350 ----------------------- 33351 Convergence aids based upon iterative change in 33352 total energy or number of iterations. 33353 Levelshifting, if invoked, occurs when the 33354 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 33355 DIIS, if invoked, will attempt to extrapolate 33356 using up to (NFOCK): 10 stored Fock matrices. 33357 33358 Damping( 0%) Levelshifting(0.5) DIIS 33359 --------------- ------------------- --------------- 33360 dE on: start ASAP start 33361 dE off: 2 iters 30 iters 30 iters 33362 33363 33364 Screening Tolerance Information 33365 ------------------------------- 33366 Density screening/tol_rho: 1.00D-10 33367 AO Gaussian exp screening on grid/accAOfunc: 14 33368 CD Gaussian exp screening on grid/accCDfunc: 20 33369 XC Gaussian exp screening on grid/accXCfunc: 20 33370 Schwarz screening/accCoul: 1.00D-08 33371 33372 ================================== 33373 === Current Density Functional === 33374 ================================== 33375 33376 1.00000000 Hartree-Fock Exchange 33377 1.00000000 CAM-S12h (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) 33378 GRIMME D3 Correction type 33379 1.00000000 C6 coefficient 33380 0.37999939 C8 coefficient 33381 1.08034183 Cr,6 coefficient 33382 1.00000000 Cr,8 coefficient 33383 14.00000000 Alpha damping parameter 33384 33385 Range-Separation Parameters 33386 --------------------------- 33387 Alpha : 0.25 33388 Beta : 0.11 33389 Gamma : 0.49 33390 Short-Range HF : F 33391 33392 Superposition of Atomic Density Guess 33393 ------------------------------------- 33394 33395 Sum of atomic energies: -128.50462544 33396 33397 Non-variational initial energy 33398 ------------------------------ 33399 33400 Total energy = -128.504625 33401 1-e energy = -182.542959 33402 2-e energy = 54.038334 33403 HOMO = -0.852610 33404 LUMO = 1.078259 33405 33406 Time after variat. SCF: 18.1 33407 Time prior to 1st pass: 18.1 33408 33409 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 33410 Record size in doubles = 12289 No. of grid_pts per rec = 3070 33411 Max. records in memory = 3 Max. recs in file = 253312716 33412 33413 33414 Memory utilization after 1st SCF pass: 33415 Heap Space remaining (MW): 13.07 13069846 33416 Stack Space remaining (MW): 13.11 13107024 33417 33418 convergence iter energy DeltaE RMS-Dens Diis-err time 33419 ---------------- ----- ----------------- --------- --------- --------- ------ 33420 d= 0,ls=0.0,diis 1 -128.9180062143 -1.29D+02 4.45D-03 2.92D-02 18.1 33421 d= 0,ls=0.0,diis 2 -128.9183226226 -3.16D-04 2.35D-03 3.56D-03 18.2 33422 d= 0,ls=0.0,diis 3 -128.9184796488 -1.57D-04 9.11D-04 1.30D-03 18.2 33423 d= 0,ls=0.0,diis 4 -128.9185730487 -9.34D-05 5.23D-06 4.43D-08 18.2 33424 d= 0,ls=0.0,diis 5 -128.9185730518 -3.10D-09 7.85D-08 9.76D-12 18.2 33425 33426 33427 Total DFT energy = -128.918573051756 33428 One electron energy = -182.410206932918 33429 Coulomb energy = 65.947561235322 33430 Exchange-Corr. energy = -12.455927354159 33431 Nuclear repulsion energy = 0.000000000000 33432 33433 Numeric. integr. density = 9.999999377200 33434 33435 Total iterative time = 0.1s 33436 33437 33438 33439 DFT Final Molecular Orbital Analysis 33440 ------------------------------------ 33441 33442 Vector 1 Occ=2.000000D+00 E=-3.109816D+01 33443 MO Center= -4.3D-19, 4.4D-18, 1.2D-18, r^2= 9.5D-03 33444 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33445 ----- ------------ --------------- ----- ------------ --------------- 33446 1 0.999702 1 Ne s 33447 33448 Vector 2 Occ=2.000000D+00 E=-1.523528D+00 33449 MO Center= 1.0D-16, -9.1D-17, 2.4D-17, r^2= 2.7D-01 33450 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33451 ----- ------------ --------------- ----- ------------ --------------- 33452 2 0.573146 1 Ne s 3 0.512891 1 Ne s 33453 1 -0.258964 1 Ne s 33454 33455 Vector 3 Occ=2.000000D+00 E=-6.093274D-01 33456 MO Center= -6.4D-17, -4.2D-17, -1.1D-17, r^2= 3.5D-01 33457 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33458 ----- ------------ --------------- ----- ------------ --------------- 33459 6 0.534402 1 Ne pz 4 0.514700 1 Ne px 33460 5 0.309015 1 Ne py 9 0.220226 1 Ne pz 33461 7 0.212107 1 Ne px 33462 33463 Vector 4 Occ=2.000000D+00 E=-6.093274D-01 33464 MO Center= -8.5D-17, 7.4D-17, -8.3D-17, r^2= 3.5D-01 33465 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33466 ----- ------------ --------------- ----- ------------ --------------- 33467 5 0.671606 1 Ne py 6 -0.438444 1 Ne pz 33468 8 0.276768 1 Ne py 9 -0.180682 1 Ne pz 33469 33470 Vector 5 Occ=2.000000D+00 E=-6.093274D-01 33471 MO Center= -5.2D-17, -6.5D-18, 8.7D-18, r^2= 3.5D-01 33472 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33473 ----- ------------ --------------- ----- ------------ --------------- 33474 4 0.615119 1 Ne px 6 -0.410090 1 Ne pz 33475 5 -0.315353 1 Ne py 7 0.253490 1 Ne px 33476 9 -0.168997 1 Ne pz 33477 33478 Vector 6 Occ=0.000000D+00 E= 8.686588D-01 33479 MO Center= 4.5D-17, 7.1D-16, 5.1D-18, r^2= 1.1D+00 33480 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33481 ----- ------------ --------------- ----- ------------ --------------- 33482 8 1.073041 1 Ne py 5 -0.785946 1 Ne py 33483 33484 Vector 7 Occ=0.000000D+00 E= 8.686588D-01 33485 MO Center= 3.5D-16, 5.9D-17, 5.2D-18, r^2= 1.1D+00 33486 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33487 ----- ------------ --------------- ----- ------------ --------------- 33488 7 1.061517 1 Ne px 4 -0.777505 1 Ne px 33489 9 -0.164796 1 Ne pz 33490 33491 Vector 8 Occ=0.000000D+00 E= 8.686588D-01 33492 MO Center= -3.7D-17, 4.6D-17, -1.8D-17, r^2= 1.1D+00 33493 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33494 ----- ------------ --------------- ----- ------------ --------------- 33495 9 1.062117 1 Ne pz 6 -0.777945 1 Ne pz 33496 7 0.162275 1 Ne px 33497 33498 Vector 9 Occ=0.000000D+00 E= 1.129118D+00 33499 MO Center= -3.8D-16, -6.2D-16, -4.3D-17, r^2= 9.3D-01 33500 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33501 ----- ------------ --------------- ----- ------------ --------------- 33502 3 2.637176 1 Ne s 2 -1.474450 1 Ne s 33503 10 -0.553487 1 Ne dxx 13 -0.553487 1 Ne dyy 33504 15 -0.553487 1 Ne dzz 33505 33506 Vector 10 Occ=0.000000D+00 E= 2.720296D+00 33507 MO Center= -8.0D-17, 1.8D-16, 1.8D-16, r^2= 4.1D-01 33508 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33509 ----- ------------ --------------- ----- ------------ --------------- 33510 14 1.359767 1 Ne dyz 11 -0.806437 1 Ne dxy 33511 10 -0.330211 1 Ne dxx 12 0.312269 1 Ne dxz 33512 13 0.303004 1 Ne dyy 33513 33514 Vector 11 Occ=0.000000D+00 E= 2.720296D+00 33515 MO Center= 1.0D-16, 3.4D-17, 6.2D-17, r^2= 4.1D-01 33516 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33517 ----- ------------ --------------- ----- ------------ --------------- 33518 11 1.296084 1 Ne dxy 13 0.579288 1 Ne dyy 33519 10 -0.426327 1 Ne dxx 14 0.380064 1 Ne dyz 33520 12 -0.307025 1 Ne dxz 15 -0.152961 1 Ne dzz 33521 33522 Vector 12 Occ=0.000000D+00 E= 2.720296D+00 33523 MO Center= 7.3D-17, -1.6D-16, 5.9D-17, r^2= 4.1D-01 33524 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33525 ----- ------------ --------------- ----- ------------ --------------- 33526 14 -0.918848 1 Ne dyz 12 0.900245 1 Ne dxz 33527 13 0.610433 1 Ne dyy 10 -0.440384 1 Ne dxx 33528 11 -0.392824 1 Ne dxy 15 -0.170050 1 Ne dzz 33529 33530 Vector 13 Occ=0.000000D+00 E= 2.720296D+00 33531 MO Center= 4.2D-17, -3.8D-17, -1.4D-16, r^2= 4.1D-01 33532 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33533 ----- ------------ --------------- ----- ------------ --------------- 33534 12 1.352920 1 Ne dxz 11 0.648388 1 Ne dxy 33535 10 0.443248 1 Ne dxx 14 0.399511 1 Ne dyz 33536 13 -0.228396 1 Ne dyy 15 -0.214852 1 Ne dzz 33537 33538 Vector 14 Occ=0.000000D+00 E= 2.720296D+00 33539 MO Center= 1.1D-17, -9.4D-18, 9.3D-17, r^2= 4.1D-01 33540 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33541 ----- ------------ --------------- ----- ------------ --------------- 33542 15 0.949097 1 Ne dzz 10 -0.564623 1 Ne dxx 33543 12 0.409132 1 Ne dxz 13 -0.384474 1 Ne dyy 33544 11 0.308398 1 Ne dxy 33545 33546 Vector 15 Occ=0.000000D+00 E= 4.919086D+00 33547 MO Center= 3.9D-17, -2.3D-17, 4.7D-18, r^2= 5.5D-01 33548 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33549 ----- ------------ --------------- ----- ------------ --------------- 33550 3 2.637779 1 Ne s 10 -1.413582 1 Ne dxx 33551 13 -1.413582 1 Ne dyy 15 -1.413582 1 Ne dzz 33552 1 -0.438905 1 Ne s 2 0.400375 1 Ne s 33553 33554 33555 Task times cpu: 0.1s wall: 0.1s 33556 33557 33558 NWChem Input Module 33559 ------------------- 33560 33561 33562 Summary of allocated global arrays 33563----------------------------------- 33564 No active global arrays 33565 33566 33567 33568 GA Statistics for process 0 33569 ------------------------------ 33570 33571 create destroy get put acc scatter gather read&inc 33572calls: 1.33e+04 1.33e+04 5.28e+04 2.58e+04 1.28e+04 0 0 5800 33573number of processes/call 1.09e+00 1.09e+00 1.27e+00 0.00e+00 0.00e+00 33574bytes total: 5.17e+07 1.78e+07 2.30e+07 0.00e+00 0.00e+00 4.64e+04 33575bytes remote: 2.12e+06 1.09e+06 1.49e+06 0.00e+00 0.00e+00 0.00e+00 33576Max memory consumed for GA by this process: 67080 bytes 33577 33578MA_summarize_allocated_blocks: starting scan ... 33579MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 33580MA usage statistics: 33581 33582 allocation statistics: 33583 heap stack 33584 ---- ----- 33585 current number of blocks 0 0 33586 maximum number of blocks 23 56 33587 current total bytes 0 0 33588 maximum total bytes 1354256 22509960 33589 maximum total K-bytes 1355 22510 33590 maximum total M-bytes 2 23 33591 33592 33593 CITATION 33594 -------- 33595 Please cite the following reference when publishing 33596 results obtained with NWChem: 33597 33598 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 33599 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 33600 E. Apra, T.L. Windus, W.A. de Jong 33601 "NWChem: a comprehensive and scalable open-source 33602 solution for large scale molecular simulations" 33603 Comput. Phys. Commun. 181, 1477 (2010) 33604 doi:10.1016/j.cpc.2010.04.018 33605 33606 AUTHORS 33607 ------- 33608 E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, 33609 T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, 33610 J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, 33611 S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, 33612 F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, 33613 A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, 33614 P.-D. Fan, A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein, 33615 D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, 33616 A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, 33617 A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, 33618 H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, 33619 K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, 33620 H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, 33621 A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, 33622 R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, 33623 K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, 33624 A. T. Wong, Z. Zhang. 33625 33626 Total times cpu: 18.2s wall: 19.9s 33627