1All connections between all procs tested: SUCCESS 2 argument 1 = nwxc_tddft_1xe.nw 3 4 5 6============================== echo of input deck ============================== 7# $Id: nwxc_nwdft_1xe.nw 25133 2014-01-15 18:52:15Z d3y133 $ 8echo 9start nwxc_dat 10 11geometry 12 symmetry d2h 13 bq 0. 0. 10.0 charge +0.01 14 bq 0. 0. -10.0 charge +0.01 15 bq 0. 10. 0.0 charge -0.01 16 bq 0. -10. 0.0 charge -0.01 17 Xe 0.0 0.0 0.0 18end 19 20# Basis set by N Godbout, DR Salahub, J Andzelm, E Wimmer, 21# Can J Chem 70, 560 (1992), DOI: 10.1139/v92-079. 22# Uncontracted the 2 outer S-functions from the core shell. 23basis 24Xe S 25 287346.8700000 0.0016071 26 43095.3010000 0.0123001 27 9784.1285000 0.0618025 28 2753.6384000 0.2153881 29 895.4391800 0.4621485 30 308.6236800 0.3863971 31Xe S 32 583.9560900 -0.1143846 33 71.7851100 0.6332253 34 31.2157040 0.4410587 35Xe S 36 57.1718900 -0.2722831 37 10.4504210 0.8478492 38 4.7963432 0.3049036 39Xe S 40 9.6014044 -0.3450486 41 2.2451447 0.8196190 42 1.0382427 0.3896311 43Xe S 44 1.7261286 0.2745400 45 0.3319892 -0.7609475 46Xe S 47 0.1311516 1.0000000 48Xe P 49 4259.5720000 0.0072162 50 1007.4760000 0.0556817 51 322.5573100 0.2335722 52 117.3065700 0.5044039 53 45.0438490 0.3665276 54Xe P 55 171.1608300 -0.0253923 56 21.7103630 0.4944531 57 8.5862720 0.5735099 58Xe P 59 3.9278209 -0.4347689 60 1.7347255 -0.5241963 61 0.7693813 -0.1184808 62Xe P 63 0.5217671 0.3639488 64 0.2123886 0.5302511 65Xe P 66 0.0817809 1.0000000 67Xe D 68 443.5452000 -0.0123278 69 131.5612000 -0.0891627 70 19.6601230 -0.4998401 71 48.8163950 -0.3025428 72 7.9564419 -0.3134045 73Xe D 74 6.8245385 -0.2537549 75 2.6049770 -0.5660708 76 0.9422192 -0.3511078 77Xe D 78 0.2750000 1.0000000 79end 80 81tddft 82 cis 83 nroots 1 84end 85 86# LDA exchange 87 88set "dft:weight derivatives" T 89dft 90 vectors input atomic 91 xc slater 92end 93task tddft energy 94 95# GGA exchange 96 97dft 98 vectors input atomic 99 xc becke88 100end 101task tddft energy 102 103dft 104 vectors input atomic 105 xc xbecke97 106end 107task tddft energy 108 109dft 110 vectors input atomic 111 xc xbecke97-1 112end 113task tddft energy 114 115#dft 116# vectors input atomic 117# xc xbecke97-2 118#end 119#task tddft energy 120 121#dft 122# vectors input atomic 123# xc xbecke97-3 124#end 125#task tddft energy 126 127#dft 128# vectors input atomic 129# xc xbecke97-d 130#end 131#task tddft energy 132 133#dft 134# vectors input atomic 135# xc xbecke97gga1 136#end 137#task tddft energy 138 139#dft 140# vectors input atomic 141# xc xbecke98 142#end 143#task tddft energy 144 145dft 146 vectors input atomic 147 xc mpw91 148end 149task tddft energy 150 151#dft 152# vectors input atomic 153# xc optx 154#end 155#task tddft energy 156 157dft 158 vectors input atomic 159 xc xperdew91 160end 161task tddft energy 162 163#dft 164# vectors input atomic 165# xc xpw6b95 166#end 167#task tddft energy 168 169#dft 170# vectors input atomic 171# xc xpwb6k 172#end 173#task tddft energy 174 175dft 176 direct 177 vectors input atomic 178 xc xbnl07 hfexch 1.00 179 cam 0.5 cam_alpha 0.0 cam_beta 1.0 180end 181task tddft energy 182 183dft 184 direct 185 vectors input atomic 186 xc xcamb88 hfexch 1.00 187 cam 0.33 cam_alpha 0.19 cam_beta 0.46 188end 189task tddft energy 190 191dft 192 direct 193 vectors input atomic 194 xc xcamlsd hfexch 1.00 195 cam 0.3 cam_alpha 0.5 cam_beta 0.5 196end 197task tddft energy 198 199set dft:cam_exch F 200set dft:direct F 201unset int:cando_txs 202 203#dft 204# vectors input atomic 205# xc xft97 206#end 207#task tddft energy 208 209dft 210 vectors input atomic 211 xc gill96 212end 213task tddft energy 214 215dft 216 vectors input atomic 217 xc xpbe96 218end 219task tddft energy 220 221#dft 222# vectors input atomic 223# xc xsogga 224#end 225#task tddft energy 226 227#dft 228# vectors input atomic 229# xc xsogga11 230#end 231#task tddft energy 232 233#dft 234# vectors input atomic 235# xc xsogga11-x 236#end 237#task tddft energy 238 239dft 240 vectors input atomic 241 xc revpbe 242end 243task tddft energy 244 245dft 246 vectors input atomic 247 xc rpbe 248end 249task tddft energy 250 251#dft 252# vectors input atomic 253# xc xpkzb99 254#end 255#task tddft energy 256 257#dft 258# vectors input atomic 259# xc xtpss03 260#end 261#task tddft energy 262 263#dft 264# vectors input atomic 265# xc xm05 266#end 267#task tddft energy 268 269#dft 270# vectors input atomic 271# xc xm05-2x 272#end 273#task tddft energy 274 275#dft 276# vectors input atomic 277# xc xm06 278#end 279#task tddft energy 280 281#dft 282# vectors input atomic 283# xc xm06-l 284#end 285#task tddft energy 286 287#dft 288# vectors input atomic 289# xc xm06-2x 290#end 291#task tddft energy 292 293#dft 294# vectors input atomic 295# xc xm06-hf 296#end 297#task tddft energy 298 299#dft 300# vectors input atomic 301# xc xm08-hx 302#end 303#task tddft energy 304 305#dft 306# vectors input atomic 307# xc xm08-so 308#end 309#task tddft energy 310 311#dft 312# vectors input atomic 313# xc xm11-l 314#end 315#task tddft energy 316 317#dft 318# direct 319# vectors input atomic 320# xc xm11 hfexch 321# cam 0.25 cam_alpha 0.428 cam_beta 0.572 322#end 323#task tddft energy 324 325dft 326 direct 327 vectors input atomic 328 xc xwpbe 1.00 hfexch 1.00 329 cam 0.3 cam_alpha 0.00 cam_beta 1.00 330end 331task tddft energy 332 333set dft:cam_exch F 334set dft:direct F 335unset int:cando_txs 336 337# meta-GGA exchange 338 339#dft 340# vectors input atomic 341# xc xvs98 342#end 343#task tddft energy 344 345# Hartree-Fock exchange + VNW_X correlation 346 347dft 348 vectors input atomic 349 xc hfexch vwn_1 350end 351task tddft energy 352 353dft 354 vectors input atomic 355 xc hfexch vwn_1_rpa 356end 357task tddft energy 358 359dft 360 vectors input atomic 361 xc hfexch vwn_2 362end 363task tddft energy 364 365dft 366 vectors input atomic 367 xc hfexch vwn_3 368end 369task tddft energy 370 371dft 372 vectors input atomic 373 xc hfexch vwn_4 374end 375task tddft energy 376 377dft 378 vectors input atomic 379 xc hfexch vwn_5 380end 381task tddft energy 382 383# Hartree-Fock exchange + LDA(PW91) correlation 384 385dft 386 vectors input atomic 387 xc hfexch pw91lda 388end 389task tddft energy 390 391# Hartree-Fock exchange + GGA correlation 392 393dft 394 vectors input atomic 395 xc hfexch cbecke97 396end 397task tddft energy 398 399dft 400 vectors input atomic 401 xc hfexch cbecke97-1 402end 403task tddft energy 404 405#dft 406# vectors input atomic 407# xc hfexch cbecke97-2 408#end 409#task tddft energy 410 411#dft 412# vectors input atomic 413# xc hfexch cbecke97-3 414#end 415#task tddft energy 416 417#dft 418# vectors input atomic 419# xc hfexch cbecke97-d 420#end 421#task tddft energy 422 423#dft 424# vectors input atomic 425# xc hfexch cbecke97gga1 426#end 427#task tddft energy 428 429#dft 430# vectors input atomic 431# xc hfexch cbecke98 432#end 433#task tddft energy 434 435dft 436 vectors input atomic 437 xc hfexch lyp 438end 439task tddft energy 440 441dft 442 vectors input atomic 443 xc hfexch perdew81 444end 445task tddft energy 446 447dft 448 vectors input atomic 449 xc hfexch perdew86 450end 451task tddft energy 452 453dft 454 vectors input atomic 455 xc hfexch perdew91 456end 457task tddft energy 458 459#dft 460# vectors input atomic 461# xc hfexch op 462#end 463#task tddft energy 464 465#dft 466# odft 467# vectors input atomic 468# xc hfexch optc 469#end 470#task tddft energy 471 472#dft 473# vectors input atomic 474# xc hfexch cft97 475#end 476#task tddft energy 477 478dft 479 vectors input atomic 480 xc hfexch cpbe96 481end 482task tddft energy 483 484#dft 485# vectors input atomic 486# xc hfexch cpkzb99 487#end 488#task tddft energy 489 490#dft 491# vectors input atomic 492# xc hfexch csogga11 493#end 494#task tddft energy 495 496#dft 497# vectors input atomic 498# xc hfexch csogga11-x 499#end 500#task tddft energy 501 502#dft 503# vectors input atomic 504# xc hfexch ctpss03 505#end 506#task tddft energy 507 508#dft 509# vectors input atomic 510# xc hfexch cm05 511#end 512#task tddft energy 513 514#dft 515# vectors input atomic 516# xc hfexch cm05-2x 517#end 518#task tddft energy 519 520#dft 521# vectors input atomic 522# xc hfexch cm06 523#end 524#task tddft energy 525 526#dft 527# vectors input atomic 528# xc hfexch cm06-l 529#end 530#task tddft energy 531 532#dft 533# vectors input atomic 534# xc hfexch cm06-2x 535#end 536#task tddft energy 537 538#dft 539# vectors input atomic 540# xc hfexch cm06-hf 541#end 542#task tddft energy 543 544#dft 545# vectors input atomic 546# xc hfexch cm08-hx 547#end 548#task tddft energy 549 550#dft 551# vectors input atomic 552# xc hfexch cm08-so 553#end 554#task tddft energy 555 556#dft 557# vectors input atomic 558# xc hfexch cm11 559#end 560#task tddft energy 561 562#dft 563# vectors input atomic 564# xc hfexch cm11-l 565#end 566#task tddft energy 567 568# Hartree-Fock exchange + meta-GGA correlation 569 570#dft 571# vectors input atomic 572# xc hfexch bc95 573#end 574#task tddft energy 575 576#dft 577# vectors input atomic 578# xc hfexch cpw6b95 579#end 580#task tddft energy 581 582#dft 583# vectors input atomic 584# xc hfexch cpwb6k 585#end 586#task tddft energy 587 588#dft 589# vectors input atomic 590# xc hfexch cvs98 591#end 592#task tddft energy 593 594# GGA exchange + GGA correlation 595 596# GGA exchange-correlation 597 598dft 599 vectors input atomic 600 xc acm 601end 602task tddft energy 603 604#dft 605# vectors input atomic 606# xc b1b95 607#end 608#task tddft energy 609 610dft 611 vectors input atomic 612 xc b2plyp 613end 614task tddft energy 615 616dft 617 vectors input atomic 618 xc b3lyp 619end 620task tddft energy 621 622dft 623 vectors input atomic 624 xc b3p86 625end 626task tddft energy 627 628dft 629 vectors input atomic 630 xc b3pw91 631end 632task tddft energy 633 634dft 635 vectors input atomic 636 xc becke97 637end 638task tddft energy 639 640dft 641 vectors input atomic 642 xc becke97-1 643end 644task tddft energy 645 646dft 647 vectors input atomic 648 xc becke97-2 649end 650task tddft energy 651 652dft 653 vectors input atomic 654 xc becke97-3 655end 656task tddft energy 657 658dft 659 vectors input atomic 660 xc becke97-d 661end 662task tddft energy 663 664dft 665 vectors input atomic 666 xc becke97gga1 667end 668task tddft energy 669 670dft 671 vectors input atomic 672 xc becke98 673end 674task tddft energy 675 676#dft 677# vectors input atomic 678# xc bb1k 679#end 680#task tddft energy 681 682dft 683 vectors input atomic 684 xc beckehandh 685end 686task tddft energy 687 688dft 689 vectors input atomic 690 xc bhlyp 691end 692task tddft energy 693 694#dft 695# vectors input atomic 696# xc bop 697#end 698#task tddft energy 699 700dft 701 vectors input atomic 702 xc mpw1k 703end 704task tddft energy 705 706#dft 707# vectors input atomic 708# xc mpw1b95 709#end 710#task tddft energy 711 712#dft 713# vectors input atomic 714# xc mpwb1k 715#end 716#task tddft energy 717 718#dft 719# vectors input atomic 720# xc optx optc 721#end 722#task tddft energy 723 724dft 725 vectors input atomic 726 xc pbe96 727end 728task tddft energy 729 730dft 731 vectors input atomic 732 xc revpbe cpbe96 733end 734task tddft energy 735 736dft 737 vectors input atomic 738 xc rpbe cpbe96 739end 740task tddft energy 741 742#dft 743# vectors input atomic 744# xc pbeop 745#end 746#task tddft energy 747 748#dft 749# vectors input atomic 750# xc pw6b95 751#end 752#task tddft energy 753 754#dft 755# vectors input atomic 756# xc pwb6k 757#end 758#task tddft energy 759 760#dft 761# vectors input atomic 762# xc dldf 763#end 764#task tddft energy 765 766#dft 767# vectors input atomic 768# xc ft97 769#end 770#task tddft energy 771 772dft 773 vectors input atomic 774 xc hcth 775end 776task tddft energy 777 778dft 779 vectors input atomic 780 xc hcth120 781end 782task tddft energy 783 784dft 785 vectors input atomic 786 xc hcth147 787end 788task tddft energy 789 790dft 791 vectors input atomic 792 xc hcth407 793end 794task tddft energy 795 796dft 797 vectors input atomic 798 xc hcth407p 799end 800task tddft energy 801 802dft 803 vectors input atomic 804 xc hcthp14 805end 806task tddft energy 807 808#dft 809# vectors input atomic 810# xc xpkzb99 cpkzb99 811#end 812#task tddft energy 813 814#dft 815# vectors input atomic 816# xc xtpss03 ctpss03 817#end 818#task tddft energy 819 820#dft 821# vectors input atomic 822# xc xctpssh 823#end 824#task tddft energy 825 826dft 827 vectors input atomic 828 xc kt1 829end 830task tddft energy 831 832dft 833 vectors input atomic 834 xc kt2 835end 836task tddft energy 837 838#dft 839# vectors input atomic 840# xc m05 841#end 842#task tddft energy 843 844#dft 845# vectors input atomic 846# xc m05-2x 847#end 848#task tddft energy 849 850#dft 851# vectors input atomic 852# xc m06 853#end 854#task tddft energy 855 856#dft 857# vectors input atomic 858# xc m06-l 859#end 860#task tddft energy 861 862#dft 863# vectors input atomic 864# xc m06-2x 865#end 866#task tddft energy 867 868#dft 869# vectors input atomic 870# xc m06-hf 871#end 872#task tddft energy 873 874#dft 875# vectors input atomic 876# xc m08-hx 877#end 878#task tddft energy 879 880#dft 881# vectors input atomic 882# xc m08-so 883#end 884#task tddft energy 885 886#dft 887# vectors input atomic 888# xc m11-l 889#end 890#task tddft energy 891 892#dft 893# direct 894# vectors input atomic 895# xc m11 896#end 897#task tddft energy 898 899set dft:cam_exch F 900set dft:direct F 901unset int:cando_txs 902 903dft 904 vectors input atomic 905 xc s12g 906end 907task tddft energy 908 909dft 910 vectors input atomic 911 xc s12h 912end 913task tddft energy 914 915#dft 916# vectors input atomic 917# xc sogga 918#end 919#task tddft energy 920 921#dft 922# vectors input atomic 923# xc sogga11 924#end 925#task tddft energy 926 927#dft 928# vectors input atomic 929# xc sogga11-x 930#end 931#task tddft energy 932 933dft 934 vectors input atomic 935 xc ssb-d 936end 937task tddft energy 938 939dft 940 direct 941 vectors input atomic 942 xc hse03 943end 944task tddft energy 945 946dft 947 direct 948 vectors input atomic 949 xc cam-s12g 950end 951task tddft energy 952 953dft 954 direct 955 vectors input atomic 956 xc cam-s12h 957end 958task tddft energy 959 960set dft:cam_exch F 961set dft:direct F 962unset int:cando_txs 963================================================================================ 964 965 966 967 968 969 970 Northwest Computational Chemistry Package (NWChem) 6.3 971 ------------------------------------------------------ 972 973 974 Environmental Molecular Sciences Laboratory 975 Pacific Northwest National Laboratory 976 Richland, WA 99352 977 978 Copyright (c) 1994-2013 979 Pacific Northwest National Laboratory 980 Battelle Memorial Institute 981 982 NWChem is an open-source computational chemistry package 983 distributed under the terms of the 984 Educational Community License (ECL) 2.0 985 A copy of the license is included with this distribution 986 in the LICENSE.TXT file 987 988 ACKNOWLEDGMENT 989 -------------- 990 991 This software and its documentation were developed at the 992 EMSL at Pacific Northwest National Laboratory, a multiprogram 993 national laboratory, operated for the U.S. Department of Energy 994 by Battelle under Contract Number DE-AC05-76RL01830. Support 995 for this work was provided by the Department of Energy Office 996 of Biological and Environmental Research, Office of Basic 997 Energy Sciences, and the Office of Advanced Scientific Computing. 998 999 1000 Job information 1001 --------------- 1002 1003 hostname = arcen 1004 program = /home/d3y133/nwchem-dev/nwchem-ref/QA/../bin/LINUX64/nwchem 1005 date = Wed Mar 26 13:13:00 2014 1006 1007 compiled = Tue_Mar_25_18:03:27_2014 1008 source = /home/d3y133/nwchem-dev/nwchem-ref 1009 nwchem branch = Development 1010 nwchem revision = 25114 1011 ga revision = 10388 1012 input = nwxc_tddft_1xe.nw 1013 prefix = nwxc_dat. 1014 data base = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.db 1015 status = startup 1016 nproc = 1 1017 time left = -1s 1018 1019 1020 1021 Memory information 1022 ------------------ 1023 1024 heap = 13107201 doubles = 100.0 Mbytes 1025 stack = 13107201 doubles = 100.0 Mbytes 1026 global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) 1027 total = 52428802 doubles = 400.0 Mbytes 1028 verify = yes 1029 hardfail = no 1030 1031 1032 Directory information 1033 --------------------- 1034 1035 0 permanent = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir 1036 0 scratch = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir 1037 1038 1039 1040 1041 NWChem Input Module 1042 ------------------- 1043 1044 1045 1046 Scaling coordinates for geometry "geometry" by 1.889725989 1047 (inverse scale = 0.529177249) 1048 1049 Turning off AUTOSYM since 1050 SYMMETRY directive was detected! 1051 1052 1053 ------ 1054 auto-z 1055 ------ 1056 1 autoz failed with cvr_scaling = 1.2 changing to 1.3 1057 2 autoz failed with cvr_scaling = 1.3 changing to 1.4 1058 3 autoz failed with cvr_scaling = 1.4 changing to 1.5 1059 4 autoz failed with cvr_scaling = 1.5 changing to 1.6 1060 5 autoz failed with cvr_scaling = 1.6 changing to 1.7 1061 1062 AUTOZ failed to generate good internal coordinates. 1063 Cartesian coordinates will be used in optimizations. 1064 1065 1066 1067 Geometry "geometry" -> "" 1068 ------------------------- 1069 1070 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 1071 1072 No. Tag Charge X Y Z 1073 ---- ---------------- ---------- -------------- -------------- -------------- 1074 1 bq 0.0100 0.00000000 0.00000000 10.00000000 1075 2 bq 0.0100 0.00000000 0.00000000 -10.00000000 1076 3 bq -0.0100 0.00000000 10.00000000 0.00000000 1077 4 bq -0.0100 0.00000000 -10.00000000 0.00000000 1078 5 Xe 54.0000 0.00000000 0.00000000 0.00000000 1079 1080 Atomic Mass 1081 ----------- 1082 1083 Xe 131.904200 1084 1085 1086 Effective nuclear repulsion energy (a.u.) 0.0000000000 1087 1088 Nuclear Dipole moment (a.u.) 1089 ---------------------------- 1090 X Y Z 1091 ---------------- ---------------- ---------------- 1092 0.0000000000 0.0000000000 0.0000000000 1093 1094 Symmetry information 1095 -------------------- 1096 1097 Group name D2h 1098 Group number 26 1099 Group order 8 1100 No. of unique centers 3 1101 1102 Symmetry unique atoms 1103 1104 1 3 5 1105 1106 1107 XYZ format geometry 1108 ------------------- 1109 5 1110 geometry 1111 bq 0.00000000 0.00000000 10.00000000 1112 bq 0.00000000 0.00000000 -10.00000000 1113 bq 0.00000000 10.00000000 0.00000000 1114 bq 0.00000000 -10.00000000 0.00000000 1115 Xe 0.00000000 0.00000000 0.00000000 1116 1117 library name resolved from: environment 1118 library file name is: </home/d3y133/nwchem-dev/nwchem-ref/QA/../src/basis/libraries/> 1119 1120 Basis "ao basis" -> "" (cartesian) 1121 ----- 1122 Xe (Xenon) 1123 ---------- 1124 Exponent Coefficients 1125 -------------- --------------------------------------------------------- 1126 1 S 2.87346870E+05 0.001607 1127 1 S 4.30953010E+04 0.012300 1128 1 S 9.78412850E+03 0.061803 1129 1 S 2.75363840E+03 0.215388 1130 1 S 8.95439180E+02 0.462149 1131 1 S 3.08623680E+02 0.386397 1132 1133 2 S 5.83956090E+02 -0.114385 1134 2 S 7.17851100E+01 0.633225 1135 2 S 3.12157040E+01 0.441059 1136 1137 3 S 5.71718900E+01 -0.272283 1138 3 S 1.04504210E+01 0.847849 1139 3 S 4.79634320E+00 0.304904 1140 1141 4 S 9.60140440E+00 -0.345049 1142 4 S 2.24514470E+00 0.819619 1143 4 S 1.03824270E+00 0.389631 1144 1145 5 S 1.72612860E+00 0.274540 1146 5 S 3.31989200E-01 -0.760948 1147 1148 6 S 1.31151600E-01 1.000000 1149 1150 7 P 4.25957200E+03 0.007216 1151 7 P 1.00747600E+03 0.055682 1152 7 P 3.22557310E+02 0.233572 1153 7 P 1.17306570E+02 0.504404 1154 7 P 4.50438490E+01 0.366528 1155 1156 8 P 1.71160830E+02 -0.025392 1157 8 P 2.17103630E+01 0.494453 1158 8 P 8.58627200E+00 0.573510 1159 1160 9 P 3.92782090E+00 -0.434769 1161 9 P 1.73472550E+00 -0.524196 1162 9 P 7.69381300E-01 -0.118481 1163 1164 10 P 5.21767100E-01 0.363949 1165 10 P 2.12388600E-01 0.530251 1166 1167 11 P 8.17809000E-02 1.000000 1168 1169 12 D 4.43545200E+02 -0.012328 1170 12 D 1.31561200E+02 -0.089163 1171 12 D 1.96601230E+01 -0.499840 1172 12 D 4.88163950E+01 -0.302543 1173 12 D 7.95644190E+00 -0.313405 1174 1175 13 D 6.82453850E+00 -0.253755 1176 13 D 2.60497700E+00 -0.566071 1177 13 D 9.42219200E-01 -0.351108 1178 1179 14 D 2.75000000E-01 1.000000 1180 1181 1182 1183 Summary of "ao basis" -> "" (cartesian) 1184 ------------------------------------------------------------------------------ 1185 Tag Description Shells Functions and Types 1186 ---------------- ------------------------------ ------ --------------------- 1187 Xe user specified 14 39 6s5p3d 1188 1189 1190 1191 NWChem DFT Module 1192 ----------------- 1193 1194 1195 1196 1197 Summary of "ao basis" -> "ao basis" (cartesian) 1198 ------------------------------------------------------------------------------ 1199 Tag Description Shells Functions and Types 1200 ---------------- ------------------------------ ------ --------------------- 1201 Xe user specified 14 39 6s5p3d 1202 1203 1204 Symmetry analysis of basis 1205 -------------------------- 1206 1207 ag 15 1208 au 0 1209 b1g 3 1210 b1u 5 1211 b2g 3 1212 b2u 5 1213 b3g 3 1214 b3u 5 1215 1216 Caching 1-el integrals 1217 1218 General Information 1219 ------------------- 1220 SCF calculation type: DFT 1221 Wavefunction type: closed shell. 1222 No. of atoms : 5 1223 No. of electrons : 54 1224 Alpha electrons : 27 1225 Beta electrons : 27 1226 Charge : 0 1227 Spin multiplicity: 1 1228 Use of symmetry is: off; symmetry adaption is: on 1229 Maximum number of iterations: 30 1230 AO basis - number of functions: 39 1231 number of shells: 14 1232 Convergence on energy requested: 1.00D-06 1233 Convergence on density requested: 1.00D-05 1234 Convergence on gradient requested: 5.00D-04 1235 1236 XC Information 1237 -------------- 1238 Slater Exchange Functional 1.000 local 1239 1240 Grid Information 1241 ---------------- 1242 Grid used for XC integration: medium 1243 Radial quadrature: Mura-Knowles 1244 Angular quadrature: Lebedev. 1245 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 1246 --- ---------- --------- --------- --------- 1247 bq 0.00 0 0.0 0 1248 Xe 1.40 123 6.0 590 1249 Grid pruning is: on 1250 Number of quadrature shells: 123 1251 Spatial weights used: Erf1 1252 1253 Convergence Information 1254 ----------------------- 1255 Convergence aids based upon iterative change in 1256 total energy or number of iterations. 1257 Levelshifting, if invoked, occurs when the 1258 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 1259 DIIS, if invoked, will attempt to extrapolate 1260 using up to (NFOCK): 10 stored Fock matrices. 1261 1262 Damping( 0%) Levelshifting(0.5) DIIS 1263 --------------- ------------------- --------------- 1264 dE on: start ASAP start 1265 dE off: 2 iters 30 iters 30 iters 1266 1267 1268 Screening Tolerance Information 1269 ------------------------------- 1270 Density screening/tol_rho: 1.00D-10 1271 AO Gaussian exp screening on grid/accAOfunc: 14 1272 CD Gaussian exp screening on grid/accCDfunc: 20 1273 XC Gaussian exp screening on grid/accXCfunc: 20 1274 Schwarz screening/accCoul: 1.00D-08 1275 1276 1277 Superposition of Atomic Density Guess 1278 ------------------------------------- 1279 1280 Sum of atomic energies: -7231.25406038 1281 1282 Non-variational initial energy 1283 ------------------------------ 1284 1285 Total energy = -7231.254059 1286 1-e energy = -9930.471514 1287 2-e energy = 2699.217456 1288 HOMO = -0.458175 1289 LUMO = 0.296206 1290 1291 1292 Symmetry analysis of molecular orbitals - initial 1293 ------------------------------------------------- 1294 1295 Numbering of irreducible representations: 1296 1297 1 ag 2 au 3 b1g 4 b1u 5 b2g 1298 6 b2u 7 b3g 8 b3u 1299 1300 Orbital symmetries: 1301 1302 1 ag 2 ag 3 b1u 4 b3u 5 b2u 1303 6 ag 7 b1u 8 b3u 9 b2u 10 ag 1304 11 b2g 12 b3g 13 b1g 14 ag 15 ag 1305 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 1306 21 b3g 22 b1g 23 ag 24 ag 25 b1u 1307 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 1308 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 1309 36 ag 37 ag 1310 1311 Time after variat. SCF: 1.9 1312 Time prior to 1st pass: 1.9 1313 1314 Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 1315 Record size in doubles = 65536 No. of integs per rec = 43688 1316 Max. records in memory = 3 Max. records in file = ******** 1317 No. of bits per label = 8 No. of bits per value = 64 1318 1319 1320 #quartets = 5.565D+03 #integrals = 5.176D+04 #direct = 0.0% #cached =100.0% 1321 1322 1323 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 1324 Record size in doubles = 12289 No. of grid_pts per rec = 3070 1325 Max. records in memory = 27 Max. recs in file = ********* 1326 1327 1328 !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated 1329 1330 Symmetry fudging 1331 1332 Memory utilization after 1st SCF pass: 1333 Heap Space remaining (MW): 12.57 12572768 1334 Stack Space remaining (MW): 13.11 13106872 1335 1336 convergence iter energy DeltaE RMS-Dens Diis-err time 1337 ---------------- ----- ----------------- --------- --------- --------- ------ 1338 d= 0,ls=0.0,diis 1 -7222.8215415986 -7.22D+03 1.68D-02 1.40D+01 3.8 1339 1340 !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated 1341 1342 Symmetry fudging 1343 d= 0,ls=0.0,diis 2 -7222.8340482785 -1.25D-02 1.97D-03 4.52D-03 3.9 1344 1345 !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated 1346 1347 Symmetry fudging 1348 d= 0,ls=0.0,diis 3 -7222.8340734025 -2.51D-05 6.46D-04 7.88D-05 4.0 1349 1350 !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated 1351 1352 Symmetry fudging 1353 d= 0,ls=0.0,diis 4 -7222.8340786440 -5.24D-06 2.36D-04 1.60D-05 4.1 1354 1355 !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated 1356 1357 Symmetry fudging 1358 d= 0,ls=0.0,diis 5 -7222.8340811969 -2.55D-06 1.71D-05 7.28D-08 4.2 1359 1360 !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated 1361 1362 Symmetry fudging 1363 d= 0,ls=0.0,diis 6 -7222.8340812128 -1.58D-08 1.84D-08 1.61D-12 4.4 1364 1365 1366 Total DFT energy = -7222.834081212777 1367 One electron energy = -9929.606429354157 1368 Coulomb energy = 2877.118591654689 1369 Exchange-Corr. energy = -170.346243513310 1370 Nuclear repulsion energy = 0.000000000000 1371 1372 Numeric. integr. density = 54.000000170779 1373 1374 Total iterative time = 2.5s 1375 1376 1377 1378 Occupations of the irreducible representations 1379 ---------------------------------------------- 1380 1381 irrep alpha beta 1382 -------- -------- -------- 1383 ag 9.0 9.0 1384 au 0.0 0.0 1385 b1g 2.0 2.0 1386 b1u 4.0 4.0 1387 b2g 2.0 2.0 1388 b2u 4.0 4.0 1389 b3g 2.0 2.0 1390 b3u 4.0 4.0 1391 1392 1393 DFT Final Molecular Orbital Analysis 1394 ------------------------------------ 1395 1396 Vector 17 Occ=2.000000D+00 E=-5.017421D+00 Symmetry=b3u 1397 MO Center= -1.4D-10, 3.9D-20, -4.6D-20, r^2= 1.9D-01 1398 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1399 ----- ------------ --------------- ----- ------------ --------------- 1400 13 1.186947 5 Xe px 10 0.732697 5 Xe px 1401 7 -0.215326 5 Xe px 1402 1403 Vector 18 Occ=2.000000D+00 E=-5.017419D+00 Symmetry=b2u 1404 MO Center= -3.5D-20, 1.3D-10, -3.5D-20, r^2= 1.9D-01 1405 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1406 ----- ------------ --------------- ----- ------------ --------------- 1407 14 1.186947 5 Xe py 11 0.732697 5 Xe py 1408 8 -0.215326 5 Xe py 1409 1410 Vector 19 Occ=2.000000D+00 E=-2.238211D+00 Symmetry=ag 1411 MO Center= -4.9D-18, 5.5D-19, -9.2D-18, r^2= 2.5D-01 1412 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1413 ----- ------------ --------------- ----- ------------ --------------- 1414 33 1.039988 5 Xe dzz 28 -0.761318 5 Xe dxx 1415 27 -0.417881 5 Xe dzz 22 0.305908 5 Xe dxx 1416 31 -0.278669 5 Xe dyy 1417 1418 Vector 20 Occ=2.000000D+00 E=-2.238211D+00 Symmetry=b2g 1419 MO Center= -1.7D-17, -1.6D-27, -1.7D-17, r^2= 2.5D-01 1420 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1421 ----- ------------ --------------- ----- ------------ --------------- 1422 30 1.864852 5 Xe dxz 24 -0.749323 5 Xe dxz 1423 1424 Vector 21 Occ=2.000000D+00 E=-2.238209D+00 Symmetry=b3g 1425 MO Center= 1.4D-27, 1.4D-17, -1.4D-17, r^2= 2.5D-01 1426 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1427 ----- ------------ --------------- ----- ------------ --------------- 1428 32 1.864852 5 Xe dyz 26 -0.749323 5 Xe dyz 1429 1430 Vector 22 Occ=2.000000D+00 E=-2.238208D+00 Symmetry=b1g 1431 MO Center= -1.5D-17, 1.4D-17, 1.4D-27, r^2= 2.5D-01 1432 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1433 ----- ------------ --------------- ----- ------------ --------------- 1434 29 1.864852 5 Xe dxy 23 -0.749323 5 Xe dxy 1435 1436 Vector 23 Occ=2.000000D+00 E=-2.238207D+00 Symmetry=ag 1437 MO Center= -6.5D-18, 7.7D-18, -1.1D-18, r^2= 2.5D-01 1438 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1439 ----- ------------ --------------- ----- ------------ --------------- 1440 31 1.039984 5 Xe dyy 28 -0.761328 5 Xe dxx 1441 25 -0.417880 5 Xe dyy 22 0.305912 5 Xe dxx 1442 33 -0.278657 5 Xe dzz 1443 1444 Vector 24 Occ=2.000000D+00 E=-6.250197D-01 Symmetry=ag 1445 MO Center= 4.5D-18, -4.0D-18, 4.5D-18, r^2= 1.2D+00 1446 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1447 ----- ------------ --------------- ----- ------------ --------------- 1448 5 0.695705 5 Xe s 4 0.629924 5 Xe s 1449 6 -0.467819 5 Xe s 3 -0.291312 5 Xe s 1450 1451 Vector 25 Occ=2.000000D+00 E=-2.650509D-01 Symmetry=b1u 1452 MO Center= 1.1D-20, -1.1D-20, -6.6D-12, r^2= 1.8D+00 1453 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1454 ----- ------------ --------------- ----- ------------ --------------- 1455 18 0.925264 5 Xe pz 15 0.556288 5 Xe pz 1456 21 0.255518 5 Xe pz 12 0.252483 5 Xe pz 1457 1458 Vector 26 Occ=2.000000D+00 E=-2.650399D-01 Symmetry=b3u 1459 MO Center= -6.3D-12, -1.1D-20, 1.0D-20, r^2= 1.8D+00 1460 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1461 ----- ------------ --------------- ----- ------------ --------------- 1462 16 0.925288 5 Xe px 13 0.556298 5 Xe px 1463 19 0.255492 5 Xe px 10 0.252487 5 Xe px 1464 1465 Vector 27 Occ=2.000000D+00 E=-2.650288D-01 Symmetry=b2u 1466 MO Center= 1.1D-20, 6.6D-12, 1.1D-20, r^2= 1.8D+00 1467 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1468 ----- ------------ --------------- ----- ------------ --------------- 1469 17 0.925312 5 Xe py 14 0.556308 5 Xe py 1470 20 0.255466 5 Xe py 11 0.252491 5 Xe py 1471 1472 Vector 28 Occ=0.000000D+00 E= 1.723541D-01 Symmetry=ag 1473 MO Center= -9.2D-10, -1.2D-10, 5.1D-10, r^2= 4.2D+00 1474 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1475 ----- ------------ --------------- ----- ------------ --------------- 1476 6 4.916633 5 Xe s 5 1.750370 5 Xe s 1477 34 -1.214412 5 Xe dxx 37 -1.214486 5 Xe dyy 1478 39 -1.214338 5 Xe dzz 4 0.730925 5 Xe s 1479 28 0.653699 5 Xe dxx 31 0.653673 5 Xe dyy 1480 33 0.653724 5 Xe dzz 3 -0.391570 5 Xe s 1481 1482 Vector 29 Occ=0.000000D+00 E= 2.120263D-01 Symmetry=b1u 1483 MO Center= 2.1D-21, -2.2D-21, -5.0D-10, r^2= 5.0D+00 1484 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1485 ----- ------------ --------------- ----- ------------ --------------- 1486 21 -1.335803 5 Xe pz 18 1.229505 5 Xe pz 1487 15 0.500320 5 Xe pz 12 0.215302 5 Xe pz 1488 1489 Vector 30 Occ=0.000000D+00 E= 2.120580D-01 Symmetry=b3u 1490 MO Center= 9.3D-10, -1.7D-21, 2.0D-21, r^2= 5.0D+00 1491 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1492 ----- ------------ --------------- ----- ------------ --------------- 1493 19 -1.335808 5 Xe px 16 1.229487 5 Xe px 1494 13 0.500309 5 Xe px 10 0.215297 5 Xe px 1495 1496 Vector 31 Occ=0.000000D+00 E= 2.120897D-01 Symmetry=b2u 1497 MO Center= 2.5D-21, 1.1D-10, 2.4D-21, r^2= 5.0D+00 1498 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1499 ----- ------------ --------------- ----- ------------ --------------- 1500 20 -1.335813 5 Xe py 17 1.229469 5 Xe py 1501 14 0.500298 5 Xe py 11 0.215292 5 Xe py 1502 1503 Vector 32 Occ=0.000000D+00 E= 3.099112D-01 Symmetry=ag 1504 MO Center= 1.1D-18, -1.6D-19, 2.5D-18, r^2= 1.9D+00 1505 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1506 ----- ------------ --------------- ----- ------------ --------------- 1507 39 1.013761 5 Xe dzz 34 -0.742015 5 Xe dxx 1508 33 0.348672 5 Xe dzz 37 -0.271496 5 Xe dyy 1509 28 -0.255338 5 Xe dxx 1510 1511 Vector 33 Occ=0.000000D+00 E= 3.099127D-01 Symmetry=b2g 1512 MO Center= 4.5D-18, 2.4D-28, 4.5D-18, r^2= 1.9D+00 1513 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1514 ----- ------------ --------------- ----- ------------ --------------- 1515 36 1.817695 5 Xe dxz 30 0.625311 5 Xe dxz 1516 24 -0.223631 5 Xe dxz 1517 1518 Vector 34 Occ=0.000000D+00 E= 3.099207D-01 Symmetry=b3g 1519 MO Center= -2.4D-28, -3.8D-18, 3.8D-18, r^2= 1.9D+00 1520 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1521 ----- ------------ --------------- ----- ------------ --------------- 1522 38 1.817695 5 Xe dyz 32 0.625310 5 Xe dyz 1523 26 -0.223630 5 Xe dyz 1524 1525 Vector 35 Occ=0.000000D+00 E= 3.099286D-01 Symmetry=b1g 1526 MO Center= 3.8D-18, -3.8D-18, -2.5D-28, r^2= 1.9D+00 1527 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1528 ----- ------------ --------------- ----- ------------ --------------- 1529 35 1.817695 5 Xe dxy 29 0.625310 5 Xe dxy 1530 23 -0.223630 5 Xe dxy 1531 1532 Vector 36 Occ=0.000000D+00 E= 3.099301D-01 Symmetry=ag 1533 MO Center= 1.5D-18, -2.2D-18, 2.9D-19, r^2= 1.9D+00 1534 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1535 ----- ------------ --------------- ----- ------------ --------------- 1536 37 1.013615 5 Xe dyy 34 -0.742127 5 Xe dxx 1537 31 0.348771 5 Xe dyy 39 -0.271737 5 Xe dzz 1538 28 -0.255226 5 Xe dxx 1539 1540 Vector 37 Occ=0.000000D+00 E= 1.151686D+00 Symmetry=ag 1541 MO Center= 2.6D-19, -2.7D-19, 2.9D-19, r^2= 2.8D+00 1542 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1543 ----- ------------ --------------- ----- ------------ --------------- 1544 6 5.847197 5 Xe s 34 -2.752896 5 Xe dxx 1545 37 -2.752902 5 Xe dyy 39 -2.752890 5 Xe dzz 1546 28 1.509831 5 Xe dxx 31 1.509829 5 Xe dyy 1547 33 1.509834 5 Xe dzz 5 -1.339540 5 Xe s 1548 4 1.260444 5 Xe s 2 -0.153867 5 Xe s 1549 1550 1551 center of mass 1552 -------------- 1553 x = 0.00000000 y = 0.00000000 z = 0.00000000 1554 1555 moments of inertia (a.u.) 1556 ------------------ 1557 0.000000000000 0.000000000000 0.000000000000 1558 0.000000000000 0.000000000000 0.000000000000 1559 0.000000000000 0.000000000000 0.000000000000 1560 1561 Multipole analysis of the density 1562 --------------------------------- 1563 1564 L x y z total alpha beta nuclear 1565 - - - - ----- ----- ---- ------- 1566 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 1567 1568 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1569 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1570 1 0 0 1 0.000000 0.000000 0.000000 0.000000 1571 1572 2 2 0 0 -21.008296 -10.504148 -10.504148 0.000000 1573 2 1 1 0 0.000000 0.000000 0.000000 0.000000 1574 2 1 0 1 0.000000 0.000000 0.000000 0.000000 1575 2 0 2 0 -21.008075 -10.504038 -10.504038 0.000000 1576 2 0 1 1 0.000000 0.000000 0.000000 0.000000 1577 2 0 0 2 -21.008516 -10.504258 -10.504258 0.000000 1578 1579 1580 Parallel integral file used 2 records with 0 large values 1581 1582 NWChem TDDFT Module 1583 ------------------- 1584 1585 1586 General Information 1587 ------------------- 1588 No. of orbitals : 78 1589 Alpha orbitals : 39 1590 Beta orbitals : 39 1591 Alpha frozen cores : 0 1592 Beta frozen cores : 0 1593 Alpha frozen virtuals : 0 1594 Beta frozen virtuals : 0 1595 Spin multiplicity : 1 1596 Number of AO functions : 39 1597 Use of symmetry is : off 1598 Symmetry adaption is : on 1599 Schwarz screening : 0.10D-07 1600 1601 XC Information 1602 -------------- 1603 Slater Exchange Functional 1.00 local 1604 1605 TDDFT Information 1606 ----------------- 1607 Calculation type : Tamm-Dancoff TDDFT 1608 Wavefunction type : Restricted singlets & triplets 1609 No. of electrons : 54 1610 Alpha electrons : 27 1611 Beta electrons : 27 1612 No. of roots : 1 1613 Max subspacesize : 4200 1614 Max iterations : 100 1615 Target root : 1 1616 Target symmetry : none 1617 Symmetry restriction : off 1618 Algorithm : Optimal 1619 Davidson threshold : 0.10D-03 1620 1621 Memory Information 1622 ------------------ 1623 Available GA space size is 26212879 doubles 1624 Available MA space size is 26208370 doubles 1625 Length of a trial vector is 324 1626 Algorithm : Incore multiple tensor contraction 1627 Estimated peak GA usage is 4099455 doubles 1628 Estimated peak MA usage is 600 doubles 1629 1630 1 smallest eigenvalue differences (eV) 1631-------------------------------------------------------- 1632 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 1633-------------------------------------------------------- 1634 1 1 27 28 b2u -0.265 0.172 11.902 1635-------------------------------------------------------- 1636 1637 Entering Davidson iterations 1638 Restricted singlet excited states 1639 1640 Iter NTrls NConv DeltaV DeltaE Time 1641 ---- ------ ------ --------- --------- --------- 1642 1 1 0 0.24E-01 0.10+100 3.0 1643 2 2 0 0.13E-01 0.75E-03 3.0 1644 3 3 0 0.14E-03 0.22E-03 3.0 1645 4 4 1 0.16E-05 0.70E-08 3.0 1646 ---- ------ ------ --------- --------- --------- 1647 Convergence criterion met 1648 1649 Ground state ag -7222.834081212777 a.u. 1650 1651 ---------------------------------------------------------------------------- 1652 Root 1 singlet b2u 0.449025229 a.u. 12.2186 eV 1653 ---------------------------------------------------------------------------- 1654 Transition Moments X 0.00000 Y -1.04202 Z 0.00000 1655 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 1656 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 1657 Dipole Oscillator Strength 0.32503 1658 1659 Occ. 27 b2u --- Virt. 28 ag 0.99880 1660 1661 Target root = 1 1662 Target symmetry = none 1663 Ground state energy = -7222.834081212777 1664 Excitation energy = 0.449025229453 1665 Excited state energy = -7222.385055983324 1666 1667 1668 1 smallest eigenvalue differences (eV) 1669-------------------------------------------------------- 1670 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 1671-------------------------------------------------------- 1672 1 1 27 28 b2u -0.265 0.172 11.902 1673-------------------------------------------------------- 1674 1675 Entering Davidson iterations 1676 Restricted triplet excited states 1677 1678 Iter NTrls NConv DeltaV DeltaE Time 1679 ---- ------ ------ --------- --------- --------- 1680 1 1 0 0.13E-01 0.10+100 3.0 1681 2 2 0 0.28E-02 0.60E-03 3.0 1682 3 3 1 0.76E-04 0.25E-04 3.0 1683 ---- ------ ------ --------- --------- --------- 1684 Convergence criterion met 1685 1686 Ground state ag -7222.834081212777 a.u. 1687 1688 ---------------------------------------------------------------------------- 1689 Root 1 triplet b2u 0.421834066 a.u. 11.4787 eV 1690 ---------------------------------------------------------------------------- 1691 Transition Moments Spin forbidden 1692 Oscillator Strength Spin forbidden 1693 1694 Occ. 27 b2u --- Virt. 28 ag 0.99782 1695 1696 Target root = 1 1697 Target symmetry = none 1698 Ground state energy = -7222.834081212777 1699 Excitation energy = 0.421834066093 1700 Excited state energy = -7222.412247146684 1701 1702 1703 Task times cpu: 25.3s wall: 25.4s 1704 1705 1706 NWChem Input Module 1707 ------------------- 1708 1709 1710 1711 NWChem DFT Module 1712 ----------------- 1713 1714 1715 1716 1717 Summary of "ao basis" -> "ao basis" (cartesian) 1718 ------------------------------------------------------------------------------ 1719 Tag Description Shells Functions and Types 1720 ---------------- ------------------------------ ------ --------------------- 1721 Xe user specified 14 39 6s5p3d 1722 1723 1724 Symmetry analysis of basis 1725 -------------------------- 1726 1727 ag 15 1728 au 0 1729 b1g 3 1730 b1u 5 1731 b2g 3 1732 b2u 5 1733 b3g 3 1734 b3u 5 1735 1736 Caching 1-el integrals 1737 1738 General Information 1739 ------------------- 1740 SCF calculation type: DFT 1741 Wavefunction type: closed shell. 1742 No. of atoms : 5 1743 No. of electrons : 54 1744 Alpha electrons : 27 1745 Beta electrons : 27 1746 Charge : 0 1747 Spin multiplicity: 1 1748 Use of symmetry is: off; symmetry adaption is: on 1749 Maximum number of iterations: 30 1750 AO basis - number of functions: 39 1751 number of shells: 14 1752 Convergence on energy requested: 1.00D-06 1753 Convergence on density requested: 1.00D-05 1754 Convergence on gradient requested: 5.00D-04 1755 1756 XC Information 1757 -------------- 1758 Becke 1988 Exchange Functional 1.000 1759 1760 Grid Information 1761 ---------------- 1762 Grid used for XC integration: medium 1763 Radial quadrature: Mura-Knowles 1764 Angular quadrature: Lebedev. 1765 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 1766 --- ---------- --------- --------- --------- 1767 bq 0.00 0 0.0 0 1768 Xe 1.40 123 6.0 590 1769 Grid pruning is: on 1770 Number of quadrature shells: 123 1771 Spatial weights used: Erf1 1772 1773 Convergence Information 1774 ----------------------- 1775 Convergence aids based upon iterative change in 1776 total energy or number of iterations. 1777 Levelshifting, if invoked, occurs when the 1778 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 1779 DIIS, if invoked, will attempt to extrapolate 1780 using up to (NFOCK): 10 stored Fock matrices. 1781 1782 Damping( 0%) Levelshifting(0.5) DIIS 1783 --------------- ------------------- --------------- 1784 dE on: start ASAP start 1785 dE off: 2 iters 30 iters 30 iters 1786 1787 1788 Screening Tolerance Information 1789 ------------------------------- 1790 Density screening/tol_rho: 1.00D-10 1791 AO Gaussian exp screening on grid/accAOfunc: 14 1792 CD Gaussian exp screening on grid/accCDfunc: 20 1793 XC Gaussian exp screening on grid/accXCfunc: 20 1794 Schwarz screening/accCoul: 1.00D-08 1795 1796 1797 Superposition of Atomic Density Guess 1798 ------------------------------------- 1799 1800 Sum of atomic energies: -7231.25406038 1801 1802 Non-variational initial energy 1803 ------------------------------ 1804 1805 Total energy = -7231.254059 1806 1-e energy = -9930.471514 1807 2-e energy = 2699.217456 1808 HOMO = -0.458175 1809 LUMO = 0.296206 1810 1811 1812 Symmetry analysis of molecular orbitals - initial 1813 ------------------------------------------------- 1814 1815 Numbering of irreducible representations: 1816 1817 1 ag 2 au 3 b1g 4 b1u 5 b2g 1818 6 b2u 7 b3g 8 b3u 1819 1820 Orbital symmetries: 1821 1822 1 ag 2 ag 3 b1u 4 b3u 5 b2u 1823 6 ag 7 b1u 8 b3u 9 b2u 10 ag 1824 11 b2g 12 b3g 13 b1g 14 ag 15 ag 1825 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 1826 21 b3g 22 b1g 23 ag 24 ag 25 b1u 1827 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 1828 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 1829 36 ag 37 ag 1830 1831 Time after variat. SCF: 27.1 1832 Time prior to 1st pass: 27.1 1833 1834 Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 1835 Record size in doubles = 65536 No. of integs per rec = 43688 1836 Max. records in memory = 3 Max. records in file = ******** 1837 No. of bits per label = 8 No. of bits per value = 64 1838 1839 1840 #quartets = 5.565D+03 #integrals = 5.176D+04 #direct = 0.0% #cached =100.0% 1841 1842 1843 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 1844 Record size in doubles = 12289 No. of grid_pts per rec = 3070 1845 Max. records in memory = 27 Max. recs in file = ********* 1846 1847 1848 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 1849 1850 Symmetry fudging 1851 1852 Memory utilization after 1st SCF pass: 1853 Heap Space remaining (MW): 12.57 12572768 1854 Stack Space remaining (MW): 13.11 13106872 1855 1856 convergence iter energy DeltaE RMS-Dens Diis-err time 1857 ---------------- ----- ----------------- --------- --------- --------- ------ 1858 d= 0,ls=0.0,diis 1 -7231.2775907385 -7.23D+03 1.38D-02 3.70D+00 29.3 1859 1860 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 1861 1862 Symmetry fudging 1863 d= 0,ls=0.0,diis 2 -7231.2841175835 -6.53D-03 9.05D-04 1.32D-03 29.6 1864 1865 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 1866 1867 Symmetry fudging 1868 d= 0,ls=0.0,diis 3 -7231.2841311804 -1.36D-05 9.82D-05 1.91D-06 29.9 1869 1870 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 1871 1872 Symmetry fudging 1873 d= 0,ls=0.0,diis 4 -7231.2841312937 -1.13D-07 3.37D-05 1.49D-07 30.3 1874 1875 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 1876 1877 Symmetry fudging 1878 d= 0,ls=0.0,diis 5 -7231.2841313215 -2.78D-08 9.92D-06 3.46D-08 30.6 1879 1880 1881 Total DFT energy = -7231.284131321494 1882 One electron energy = -9930.205444990990 1883 Coulomb energy = 2877.758901775997 1884 Exchange-Corr. energy = -178.837588106501 1885 Nuclear repulsion energy = 0.000000000000 1886 1887 Numeric. integr. density = 54.000000170253 1888 1889 Total iterative time = 3.5s 1890 1891 1892 1893 Occupations of the irreducible representations 1894 ---------------------------------------------- 1895 1896 irrep alpha beta 1897 -------- -------- -------- 1898 ag 9.0 9.0 1899 au 0.0 0.0 1900 b1g 2.0 2.0 1901 b1u 4.0 4.0 1902 b2g 2.0 2.0 1903 b2u 4.0 4.0 1904 b3g 2.0 2.0 1905 b3u 4.0 4.0 1906 1907 1908 DFT Final Molecular Orbital Analysis 1909 ------------------------------------ 1910 1911 Vector 17 Occ=2.000000D+00 E=-5.042774D+00 Symmetry=b3u 1912 MO Center= 2.6D-13, 1.2D-23, -1.4D-23, r^2= 1.9D-01 1913 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1914 ----- ------------ --------------- ----- ------------ --------------- 1915 13 1.188303 5 Xe px 10 0.732069 5 Xe px 1916 7 -0.214813 5 Xe px 1917 1918 Vector 18 Occ=2.000000D+00 E=-5.042772D+00 Symmetry=b2u 1919 MO Center= -1.1D-23, -2.4D-13, -1.2D-23, r^2= 1.9D-01 1920 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1921 ----- ------------ --------------- ----- ------------ --------------- 1922 14 1.188303 5 Xe py 11 0.732069 5 Xe py 1923 8 -0.214813 5 Xe py 1924 1925 Vector 19 Occ=2.000000D+00 E=-2.251857D+00 Symmetry=ag 1926 MO Center= -4.5D-28, 2.0D-28, 8.1D-28, r^2= 2.5D-01 1927 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1928 ----- ------------ --------------- ----- ------------ --------------- 1929 33 1.040523 5 Xe dzz 28 -0.761702 5 Xe dxx 1930 27 -0.417374 5 Xe dzz 22 0.305533 5 Xe dxx 1931 31 -0.278821 5 Xe dyy 1932 1933 Vector 20 Occ=2.000000D+00 E=-2.251856D+00 Symmetry=b2g 1934 MO Center= -1.9D-23, -1.1D-35, -1.7D-23, r^2= 2.5D-01 1935 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1936 ----- ------------ --------------- ----- ------------ --------------- 1937 30 1.865808 5 Xe dxz 24 -0.748411 5 Xe dxz 1938 1939 Vector 21 Occ=2.000000D+00 E=-2.251855D+00 Symmetry=b3g 1940 MO Center= 9.5D-36, 1.7D-23, -1.5D-23, r^2= 2.5D-01 1941 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1942 ----- ------------ --------------- ----- ------------ --------------- 1943 32 1.865808 5 Xe dyz 26 -0.748411 5 Xe dyz 1944 1945 Vector 22 Occ=2.000000D+00 E=-2.251853D+00 Symmetry=b1g 1946 MO Center= -1.5D-23, 1.4D-23, 9.1D-36, r^2= 2.5D-01 1947 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1948 ----- ------------ --------------- ----- ------------ --------------- 1949 29 1.865808 5 Xe dxy 23 -0.748411 5 Xe dxy 1950 1951 Vector 23 Occ=2.000000D+00 E=-2.251853D+00 Symmetry=ag 1952 MO Center= 3.5D-28, 4.4D-28, 1.4D-28, r^2= 2.5D-01 1953 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1954 ----- ------------ --------------- ----- ------------ --------------- 1955 31 1.040515 5 Xe dyy 28 -0.761724 5 Xe dxx 1956 25 -0.417371 5 Xe dyy 22 0.305542 5 Xe dxx 1957 33 -0.278792 5 Xe dzz 1958 1959 Vector 24 Occ=2.000000D+00 E=-6.280891D-01 Symmetry=ag 1960 MO Center= -1.1D-10, 1.1D-10, -1.2D-10, r^2= 1.2D+00 1961 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1962 ----- ------------ --------------- ----- ------------ --------------- 1963 5 0.693894 5 Xe s 4 0.628980 5 Xe s 1964 6 -0.457251 5 Xe s 3 -0.287286 5 Xe s 1965 1966 Vector 25 Occ=2.000000D+00 E=-2.687129D-01 Symmetry=b1u 1967 MO Center= -4.6D-21, 3.8D-21, 1.2D-10, r^2= 1.8D+00 1968 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1969 ----- ------------ --------------- ----- ------------ --------------- 1970 18 0.925878 5 Xe pz 15 0.554863 5 Xe pz 1971 21 0.254851 5 Xe pz 12 0.251208 5 Xe pz 1972 1973 Vector 26 Occ=2.000000D+00 E=-2.687018D-01 Symmetry=b3u 1974 MO Center= 1.1D-10, 3.7D-21, -4.5D-21, r^2= 1.8D+00 1975 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1976 ----- ------------ --------------- ----- ------------ --------------- 1977 16 0.925902 5 Xe px 13 0.554873 5 Xe px 1978 19 0.254825 5 Xe px 10 0.251213 5 Xe px 1979 1980 Vector 27 Occ=2.000000D+00 E=-2.686908D-01 Symmetry=b2u 1981 MO Center= -3.7D-21, -1.1D-10, -3.8D-21, r^2= 1.8D+00 1982 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1983 ----- ------------ --------------- ----- ------------ --------------- 1984 17 0.925926 5 Xe py 14 0.554882 5 Xe py 1985 20 0.254799 5 Xe py 11 0.251217 5 Xe py 1986 1987 Vector 28 Occ=0.000000D+00 E= 1.708736D-01 Symmetry=ag 1988 MO Center= 7.8D-26, 6.9D-26, 1.1D-25, r^2= 4.2D+00 1989 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1990 ----- ------------ --------------- ----- ------------ --------------- 1991 6 4.930579 5 Xe s 5 1.745298 5 Xe s 1992 34 -1.221203 5 Xe dxx 37 -1.221280 5 Xe dyy 1993 39 -1.221126 5 Xe dzz 4 0.737985 5 Xe s 1994 28 0.659874 5 Xe dxx 31 0.659848 5 Xe dyy 1995 33 0.659900 5 Xe dzz 3 -0.389479 5 Xe s 1996 1997 Vector 29 Occ=0.000000D+00 E= 2.086594D-01 Symmetry=b1u 1998 MO Center= 2.6D-23, -2.4D-23, -1.2D-13, r^2= 5.0D+00 1999 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2000 ----- ------------ --------------- ----- ------------ --------------- 2001 21 -1.335930 5 Xe pz 18 1.229043 5 Xe pz 2002 15 0.498825 5 Xe pz 12 0.214134 5 Xe pz 2003 2004 Vector 30 Occ=0.000000D+00 E= 2.086911D-01 Symmetry=b3u 2005 MO Center= -1.9D-13, -3.6D-23, 4.4D-23, r^2= 5.0D+00 2006 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2007 ----- ------------ --------------- ----- ------------ --------------- 2008 19 -1.335935 5 Xe px 16 1.229025 5 Xe px 2009 13 0.498814 5 Xe px 10 0.214129 5 Xe px 2010 2011 Vector 31 Occ=0.000000D+00 E= 2.087227D-01 Symmetry=b2u 2012 MO Center= -9.1D-24, 3.0D-14, -6.2D-24, r^2= 5.0D+00 2013 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2014 ----- ------------ --------------- ----- ------------ --------------- 2015 20 -1.335940 5 Xe py 17 1.229007 5 Xe py 2016 14 0.498803 5 Xe py 11 0.214124 5 Xe py 2017 2018 Vector 32 Occ=0.000000D+00 E= 3.049799D-01 Symmetry=ag 2019 MO Center= -7.2D-27, -1.6D-27, 9.4D-27, r^2= 1.9D+00 2020 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2021 ----- ------------ --------------- ----- ------------ --------------- 2022 39 1.013777 5 Xe dzz 34 -0.742056 5 Xe dxx 2023 33 0.347127 5 Xe dzz 37 -0.271462 5 Xe dyy 2024 28 -0.254221 5 Xe dxx 2025 2026 Vector 33 Occ=0.000000D+00 E= 3.049814D-01 Symmetry=b2g 2027 MO Center= -1.8D-37, 9.4D-39, 2.8D-36, r^2= 1.9D+00 2028 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2029 ----- ------------ --------------- ----- ------------ --------------- 2030 36 1.817736 5 Xe dxz 30 0.622549 5 Xe dxz 2031 24 -0.222185 5 Xe dxz 2032 2033 Vector 34 Occ=0.000000D+00 E= 3.049894D-01 Symmetry=b3g 2034 MO Center= 8.2D-38, -4.3D-37, 1.6D-38, r^2= 1.9D+00 2035 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2036 ----- ------------ --------------- ----- ------------ --------------- 2037 38 1.817736 5 Xe dyz 32 0.622549 5 Xe dyz 2038 26 -0.222185 5 Xe dyz 2039 2040 Vector 35 Occ=0.000000D+00 E= 3.049975D-01 Symmetry=b1g 2041 MO Center= -6.5D-37, -6.5D-37, -8.9D-38, r^2= 1.9D+00 2042 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2043 ----- ------------ --------------- ----- ------------ --------------- 2044 35 1.817736 5 Xe dxy 29 0.622548 5 Xe dxy 2045 23 -0.222184 5 Xe dxy 2046 2047 Vector 36 Occ=0.000000D+00 E= 3.049990D-01 Symmetry=ag 2048 MO Center= -2.7D-27, -3.1D-26, -4.0D-27, r^2= 1.9D+00 2049 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2050 ----- ------------ --------------- ----- ------------ --------------- 2051 37 1.013644 5 Xe dyy 34 -0.742119 5 Xe dxx 2052 31 0.347236 5 Xe dyy 39 -0.271783 5 Xe dzz 2053 28 -0.254088 5 Xe dxx 2054 2055 Vector 37 Occ=0.000000D+00 E= 1.150559D+00 Symmetry=ag 2056 MO Center= -7.6D-26, -9.3D-27, -5.2D-27, r^2= 2.8D+00 2057 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2058 ----- ------------ --------------- ----- ------------ --------------- 2059 6 5.835959 5 Xe s 34 -2.749324 5 Xe dxx 2060 37 -2.749330 5 Xe dyy 39 -2.749318 5 Xe dzz 2061 28 1.505178 5 Xe dxx 31 1.505176 5 Xe dyy 2062 33 1.505180 5 Xe dzz 5 -1.342212 5 Xe s 2063 4 1.253193 5 Xe s 2 -0.153845 5 Xe s 2064 2065 2066 center of mass 2067 -------------- 2068 x = 0.00000000 y = 0.00000000 z = 0.00000000 2069 2070 moments of inertia (a.u.) 2071 ------------------ 2072 0.000000000000 0.000000000000 0.000000000000 2073 0.000000000000 0.000000000000 0.000000000000 2074 0.000000000000 0.000000000000 0.000000000000 2075 2076 Multipole analysis of the density 2077 --------------------------------- 2078 2079 L x y z total alpha beta nuclear 2080 - - - - ----- ----- ---- ------- 2081 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 2082 2083 1 1 0 0 0.000000 0.000000 0.000000 0.000000 2084 1 0 1 0 0.000000 0.000000 0.000000 0.000000 2085 1 0 0 1 0.000000 0.000000 0.000000 0.000000 2086 2087 2 2 0 0 -20.993074 -10.496537 -10.496537 0.000000 2088 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2089 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2090 2 0 2 0 -20.992852 -10.496426 -10.496426 0.000000 2091 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2092 2 0 0 2 -20.993296 -10.496648 -10.496648 0.000000 2093 2094 2095 Parallel integral file used 2 records with 0 large values 2096 2097 NWChem TDDFT Module 2098 ------------------- 2099 2100 2101 General Information 2102 ------------------- 2103 No. of orbitals : 78 2104 Alpha orbitals : 39 2105 Beta orbitals : 39 2106 Alpha frozen cores : 0 2107 Beta frozen cores : 0 2108 Alpha frozen virtuals : 0 2109 Beta frozen virtuals : 0 2110 Spin multiplicity : 1 2111 Number of AO functions : 39 2112 Use of symmetry is : off 2113 Symmetry adaption is : on 2114 Schwarz screening : 0.10D-07 2115 2116 XC Information 2117 -------------- 2118 Becke 1988 Exchange Functional 1.00 2119 2120 TDDFT Information 2121 ----------------- 2122 Calculation type : Tamm-Dancoff TDDFT 2123 Wavefunction type : Restricted singlets & triplets 2124 No. of electrons : 54 2125 Alpha electrons : 27 2126 Beta electrons : 27 2127 No. of roots : 1 2128 Max subspacesize : 4200 2129 Max iterations : 100 2130 Target root : 1 2131 Target symmetry : none 2132 Symmetry restriction : off 2133 Algorithm : Optimal 2134 Davidson threshold : 0.10D-03 2135 2136 Memory Information 2137 ------------------ 2138 Available GA space size is 26212879 doubles 2139 Available MA space size is 26208370 doubles 2140 Length of a trial vector is 324 2141 Algorithm : Incore multiple tensor contraction 2142 Estimated peak GA usage is 4099455 doubles 2143 Estimated peak MA usage is 600 doubles 2144 2145 1 smallest eigenvalue differences (eV) 2146-------------------------------------------------------- 2147 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 2148-------------------------------------------------------- 2149 1 1 27 28 b2u -0.269 0.171 11.961 2150-------------------------------------------------------- 2151 2152 Entering Davidson iterations 2153 Restricted singlet excited states 2154 2155 Iter NTrls NConv DeltaV DeltaE Time 2156 ---- ------ ------ --------- --------- --------- 2157 1 1 0 0.23E-01 0.10+100 3.2 2158 2 2 0 0.13E-01 0.67E-03 3.2 2159 3 3 0 0.15E-03 0.19E-03 3.2 2160 4 4 1 0.18E-05 0.82E-08 3.2 2161 ---- ------ ------ --------- --------- --------- 2162 Convergence criterion met 2163 2164 Ground state ag -7231.284131321494 a.u. 2165 2166 ---------------------------------------------------------------------------- 2167 Root 1 singlet b2u 0.450304067 a.u. 12.2534 eV 2168 ---------------------------------------------------------------------------- 2169 Transition Moments X 0.00000 Y -1.04148 Z 0.00000 2170 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 2171 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 2172 Dipole Oscillator Strength 0.32563 2173 2174 Occ. 27 b2u --- Virt. 28 ag 0.99890 2175 2176 Target root = 1 2177 Target symmetry = none 2178 Ground state energy = -7231.284131321494 2179 Excitation energy = 0.450304066600 2180 Excited state energy = -7230.833827254894 2181 2182 2183 1 smallest eigenvalue differences (eV) 2184-------------------------------------------------------- 2185 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 2186-------------------------------------------------------- 2187 1 1 27 28 b2u -0.269 0.171 11.961 2188-------------------------------------------------------- 2189 2190 Entering Davidson iterations 2191 Restricted triplet excited states 2192 2193 Iter NTrls NConv DeltaV DeltaE Time 2194 ---- ------ ------ --------- --------- --------- 2195 1 1 0 0.15E-01 0.10+100 3.2 2196 2 2 0 0.33E-02 0.72E-03 3.2 2197 3 3 0 0.13E-03 0.39E-04 3.2 2198 4 4 1 0.15E-06 0.15E-07 3.2 2199 ---- ------ ------ --------- --------- --------- 2200 Convergence criterion met 2201 2202 Ground state ag -7231.284131321494 a.u. 2203 2204 ---------------------------------------------------------------------------- 2205 Root 1 triplet b2u 0.422985059 a.u. 11.5100 eV 2206 ---------------------------------------------------------------------------- 2207 Transition Moments Spin forbidden 2208 Oscillator Strength Spin forbidden 2209 2210 Occ. 27 b2u --- Virt. 28 ag 0.99730 2211 2212 Target root = 1 2213 Target symmetry = none 2214 Ground state energy = -7231.284131321494 2215 Excitation energy = 0.422985058838 2216 Excited state energy = -7230.861146262656 2217 2218 2219 Task times cpu: 31.3s wall: 31.4s 2220 2221 2222 NWChem Input Module 2223 ------------------- 2224 2225 2226 2227 NWChem DFT Module 2228 ----------------- 2229 2230 2231 2232 2233 Summary of "ao basis" -> "ao basis" (cartesian) 2234 ------------------------------------------------------------------------------ 2235 Tag Description Shells Functions and Types 2236 ---------------- ------------------------------ ------ --------------------- 2237 Xe user specified 14 39 6s5p3d 2238 2239 2240 Symmetry analysis of basis 2241 -------------------------- 2242 2243 ag 15 2244 au 0 2245 b1g 3 2246 b1u 5 2247 b2g 3 2248 b2u 5 2249 b3g 3 2250 b3u 5 2251 2252 Caching 1-el integrals 2253 2254 General Information 2255 ------------------- 2256 SCF calculation type: DFT 2257 Wavefunction type: closed shell. 2258 No. of atoms : 5 2259 No. of electrons : 54 2260 Alpha electrons : 27 2261 Beta electrons : 27 2262 Charge : 0 2263 Spin multiplicity: 1 2264 Use of symmetry is: off; symmetry adaption is: on 2265 Maximum number of iterations: 30 2266 AO basis - number of functions: 39 2267 number of shells: 14 2268 Convergence on energy requested: 1.00D-06 2269 Convergence on density requested: 1.00D-05 2270 Convergence on gradient requested: 5.00D-04 2271 2272 XC Information 2273 -------------- 2274 Hartree-Fock (Exact) Exchange 0.194 2275 Becke 1997 Exchange Functional 1.000 2276 2277 Grid Information 2278 ---------------- 2279 Grid used for XC integration: medium 2280 Radial quadrature: Mura-Knowles 2281 Angular quadrature: Lebedev. 2282 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 2283 --- ---------- --------- --------- --------- 2284 bq 0.00 0 0.0 0 2285 Xe 1.40 123 6.0 590 2286 Grid pruning is: on 2287 Number of quadrature shells: 123 2288 Spatial weights used: Erf1 2289 2290 Convergence Information 2291 ----------------------- 2292 Convergence aids based upon iterative change in 2293 total energy or number of iterations. 2294 Levelshifting, if invoked, occurs when the 2295 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 2296 DIIS, if invoked, will attempt to extrapolate 2297 using up to (NFOCK): 10 stored Fock matrices. 2298 2299 Damping( 0%) Levelshifting(0.5) DIIS 2300 --------------- ------------------- --------------- 2301 dE on: start ASAP start 2302 dE off: 2 iters 30 iters 30 iters 2303 2304 2305 Screening Tolerance Information 2306 ------------------------------- 2307 Density screening/tol_rho: 1.00D-10 2308 AO Gaussian exp screening on grid/accAOfunc: 14 2309 CD Gaussian exp screening on grid/accCDfunc: 20 2310 XC Gaussian exp screening on grid/accXCfunc: 20 2311 Schwarz screening/accCoul: 1.00D-08 2312 2313 2314 Superposition of Atomic Density Guess 2315 ------------------------------------- 2316 2317 Sum of atomic energies: -7231.25406038 2318 2319 Non-variational initial energy 2320 ------------------------------ 2321 2322 Total energy = -7231.254059 2323 1-e energy = -9930.471514 2324 2-e energy = 2699.217456 2325 HOMO = -0.458175 2326 LUMO = 0.296206 2327 2328 2329 Symmetry analysis of molecular orbitals - initial 2330 ------------------------------------------------- 2331 2332 Numbering of irreducible representations: 2333 2334 1 ag 2 au 3 b1g 4 b1u 5 b2g 2335 6 b2u 7 b3g 8 b3u 2336 2337 Orbital symmetries: 2338 2339 1 ag 2 ag 3 b1u 4 b3u 5 b2u 2340 6 ag 7 b1u 8 b3u 9 b2u 10 ag 2341 11 b2g 12 b3g 13 b1g 14 ag 15 ag 2342 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 2343 21 b3g 22 b1g 23 ag 24 ag 25 b1u 2344 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 2345 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 2346 36 ag 37 ag 2347 2348 Time after variat. SCF: 58.5 2349 Time prior to 1st pass: 58.5 2350 2351 Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 2352 Record size in doubles = 65536 No. of integs per rec = 43688 2353 Max. records in memory = 3 Max. records in file = ******** 2354 No. of bits per label = 8 No. of bits per value = 64 2355 2356 2357 #quartets = 5.565D+03 #integrals = 5.176D+04 #direct = 0.0% #cached =100.0% 2358 2359 2360 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 2361 Record size in doubles = 12289 No. of grid_pts per rec = 3070 2362 Max. records in memory = 27 Max. recs in file = ********* 2363 2364 2365 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 2366 2367 Symmetry fudging 2368 2369 Memory utilization after 1st SCF pass: 2370 Heap Space remaining (MW): 12.57 12572768 2371 Stack Space remaining (MW): 13.11 13106872 2372 2373 convergence iter energy DeltaE RMS-Dens Diis-err time 2374 ---------------- ----- ----------------- --------- --------- --------- ------ 2375 d= 0,ls=0.0,diis 1 -7229.8946469462 -7.23D+03 1.12D-02 2.94D+00 60.8 2376 2377 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 2378 2379 Symmetry fudging 2380 d= 0,ls=0.0,diis 2 -7229.8984453560 -3.80D-03 1.68D-03 7.40D-04 61.4 2381 2382 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 2383 2384 Symmetry fudging 2385 d= 0,ls=0.0,diis 3 -7229.9020882220 -3.64D-03 1.17D-03 4.17D-04 62.0 2386 2387 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 2388 2389 Symmetry fudging 2390 d= 0,ls=0.0,diis 4 -7229.9021968197 -1.09D-04 3.78D-04 9.01D-05 62.7 2391 2392 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 2393 2394 Symmetry fudging 2395 d= 0,ls=0.0,diis 5 -7229.9021934987 3.32D-06 6.12D-04 6.38D-05 63.3 2396 2397 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 2398 2399 Symmetry fudging 2400 Resetting Diis 2401 d= 0,ls=0.0,diis 6 -7229.9022140138 -2.05D-05 5.96D-05 4.38D-07 63.9 2402 2403 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 2404 2405 Symmetry fudging 2406 d= 0,ls=0.0,diis 7 -7229.9022142885 -2.75D-07 5.66D-06 2.14D-09 64.5 2407 2408 2409 Total DFT energy = -7229.902214288517 2410 One electron energy = -9930.334523291083 2411 Coulomb energy = 2877.897296284277 2412 Exchange-Corr. energy = -177.464987281710 2413 Nuclear repulsion energy = 0.000000000000 2414 2415 Numeric. integr. density = 54.000000168688 2416 2417 Total iterative time = 6.0s 2418 2419 2420 2421 Occupations of the irreducible representations 2422 ---------------------------------------------- 2423 2424 irrep alpha beta 2425 -------- -------- -------- 2426 ag 9.0 9.0 2427 au 0.0 0.0 2428 b1g 2.0 2.0 2429 b1u 4.0 4.0 2430 b2g 2.0 2.0 2431 b2u 4.0 4.0 2432 b3g 2.0 2.0 2433 b3u 4.0 4.0 2434 2435 2436 DFT Final Molecular Orbital Analysis 2437 ------------------------------------ 2438 2439 Vector 17 Occ=2.000000D+00 E=-5.229423D+00 Symmetry=b3u 2440 MO Center= 3.0D-15, 3.8D-26, -4.4D-26, r^2= 1.9D-01 2441 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2442 ----- ------------ --------------- ----- ------------ --------------- 2443 13 1.188921 5 Xe px 10 0.731582 5 Xe px 2444 7 -0.214619 5 Xe px 2445 2446 Vector 18 Occ=2.000000D+00 E=-5.229421D+00 Symmetry=b2u 2447 MO Center= -3.3D-26, -2.6D-15, -3.3D-26, r^2= 1.9D-01 2448 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2449 ----- ------------ --------------- ----- ------------ --------------- 2450 14 1.188921 5 Xe py 11 0.731582 5 Xe py 2451 8 -0.214619 5 Xe py 2452 2453 Vector 19 Occ=2.000000D+00 E=-2.352147D+00 Symmetry=ag 2454 MO Center= -9.3D-18, -1.6D-31, 8.4D-30, r^2= 2.5D-01 2455 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2456 ----- ------------ --------------- ----- ------------ --------------- 2457 33 1.040831 5 Xe dzz 28 -0.761920 5 Xe dxx 2458 27 -0.416760 5 Xe dzz 22 0.305081 5 Xe dxx 2459 31 -0.278910 5 Xe dyy 2460 2461 Vector 20 Occ=2.000000D+00 E=-2.352147D+00 Symmetry=b2g 2462 MO Center= -5.7D-26, -4.9D-40, -3.0D-17, r^2= 2.5D-01 2463 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2464 ----- ------------ --------------- ----- ------------ --------------- 2465 30 1.866356 5 Xe dxz 24 -0.747309 5 Xe dxz 2466 2467 Vector 21 Occ=2.000000D+00 E=-2.352146D+00 Symmetry=b3g 2468 MO Center= -3.3D-29, 4.9D-26, -4.3D-26, r^2= 2.5D-01 2469 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2470 ----- ------------ --------------- ----- ------------ --------------- 2471 32 1.866356 5 Xe dyz 26 -0.747309 5 Xe dyz 2472 2473 Vector 22 Occ=2.000000D+00 E=-2.352144D+00 Symmetry=b1g 2474 MO Center= -4.3D-26, 2.5D-17, 4.1D-40, r^2= 2.5D-01 2475 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2476 ----- ------------ --------------- ----- ------------ --------------- 2477 29 1.866356 5 Xe dxy 23 -0.747309 5 Xe dxy 2478 2479 Vector 23 Occ=2.000000D+00 E=-2.352144D+00 Symmetry=ag 2480 MO Center= -1.2D-17, 5.8D-30, 5.0D-31, r^2= 2.5D-01 2481 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2482 ----- ------------ --------------- ----- ------------ --------------- 2483 31 1.040819 5 Xe dyy 28 -0.761953 5 Xe dxx 2484 25 -0.416755 5 Xe dyy 22 0.305094 5 Xe dxx 2485 33 -0.278866 5 Xe dzz 2486 2487 Vector 24 Occ=2.000000D+00 E=-6.861943D-01 Symmetry=ag 2488 MO Center= 7.1D-18, 2.7D-29, -3.0D-29, r^2= 1.2D+00 2489 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2490 ----- ------------ --------------- ----- ------------ --------------- 2491 5 0.691711 5 Xe s 4 0.599135 5 Xe s 2492 6 -0.454330 5 Xe s 3 -0.283869 5 Xe s 2493 2494 Vector 25 Occ=2.000000D+00 E=-3.022905D-01 Symmetry=b1u 2495 MO Center= -1.9D-25, 1.6D-25, -1.6D-15, r^2= 1.8D+00 2496 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2497 ----- ------------ --------------- ----- ------------ --------------- 2498 18 0.928615 5 Xe pz 15 0.555279 5 Xe pz 2499 12 0.250946 5 Xe pz 21 0.251873 5 Xe pz 2500 2501 Vector 26 Occ=2.000000D+00 E=-3.022798D-01 Symmetry=b3u 2502 MO Center= -2.0D-15, 2.0D-25, -2.2D-25, r^2= 1.8D+00 2503 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2504 ----- ------------ --------------- ----- ------------ --------------- 2505 16 0.928638 5 Xe px 13 0.555288 5 Xe px 2506 10 0.250950 5 Xe px 19 0.251848 5 Xe px 2507 2508 Vector 27 Occ=2.000000D+00 E=-3.022690D-01 Symmetry=b2u 2509 MO Center= -1.5D-25, 1.4D-15, -1.4D-25, r^2= 1.8D+00 2510 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2511 ----- ------------ --------------- ----- ------------ --------------- 2512 17 0.928661 5 Xe py 14 0.555297 5 Xe py 2513 11 0.250954 5 Xe py 20 0.251822 5 Xe py 2514 2515 Vector 28 Occ=0.000000D+00 E= 2.031244D-01 Symmetry=ag 2516 MO Center= -4.9D-09, 2.0D-09, 3.0D-10, r^2= 4.2D+00 2517 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2518 ----- ------------ --------------- ----- ------------ --------------- 2519 6 4.999584 5 Xe s 5 1.732556 5 Xe s 2520 34 -1.254644 5 Xe dxx 37 -1.254720 5 Xe dyy 2521 39 -1.254568 5 Xe dzz 4 0.753116 5 Xe s 2522 28 0.677100 5 Xe dxx 31 0.677074 5 Xe dyy 2523 33 0.677126 5 Xe dzz 3 -0.389476 5 Xe s 2524 2525 Vector 29 Occ=0.000000D+00 E= 2.364038D-01 Symmetry=b1u 2526 MO Center= -3.6D-21, 2.6D-21, -3.0D-10, r^2= 5.0D+00 2527 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2528 ----- ------------ --------------- ----- ------------ --------------- 2529 21 -1.336495 5 Xe pz 18 1.226976 5 Xe pz 2530 15 0.496979 5 Xe pz 12 0.212939 5 Xe pz 2531 2532 Vector 30 Occ=0.000000D+00 E= 2.364347D-01 Symmetry=b3u 2533 MO Center= 4.9D-09, -4.2D-20, 5.8D-20, r^2= 5.0D+00 2534 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2535 ----- ------------ --------------- ----- ------------ --------------- 2536 19 -1.336500 5 Xe px 16 1.226959 5 Xe px 2537 13 0.496968 5 Xe px 10 0.212935 5 Xe px 2538 2539 Vector 31 Occ=0.000000D+00 E= 2.364655D-01 Symmetry=b2u 2540 MO Center= 1.7D-20, -2.0D-09, 1.7D-20, r^2= 5.0D+00 2541 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2542 ----- ------------ --------------- ----- ------------ --------------- 2543 20 -1.336505 5 Xe py 17 1.226941 5 Xe py 2544 14 0.496958 5 Xe py 11 0.212930 5 Xe py 2545 2546 Vector 32 Occ=0.000000D+00 E= 3.399106D-01 Symmetry=ag 2547 MO Center= 1.7D-18, 1.3D-26, -7.6D-27, r^2= 1.9D+00 2548 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2549 ----- ------------ --------------- ----- ------------ --------------- 2550 39 1.013792 5 Xe dzz 34 -0.742056 5 Xe dxx 2551 33 0.346261 5 Xe dzz 37 -0.271473 5 Xe dyy 2552 28 -0.253587 5 Xe dxx 2553 2554 Vector 33 Occ=0.000000D+00 E= 3.399120D-01 Symmetry=b2g 2555 MO Center= 1.7D-28, -1.0D-37, 7.0D-18, r^2= 1.9D+00 2556 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2557 ----- ------------ --------------- ----- ------------ --------------- 2558 36 1.817757 5 Xe dxz 30 0.620998 5 Xe dxz 2559 24 -0.221215 5 Xe dxz 2560 2561 Vector 34 Occ=0.000000D+00 E= 3.399201D-01 Symmetry=b3g 2562 MO Center= 6.9D-29, -7.8D-36, -4.7D-35, r^2= 1.9D+00 2563 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2564 ----- ------------ --------------- ----- ------------ --------------- 2565 38 1.817757 5 Xe dyz 32 0.620997 5 Xe dyz 2566 26 -0.221214 5 Xe dyz 2567 2568 Vector 35 Occ=0.000000D+00 E= 3.399282D-01 Symmetry=b1g 2569 MO Center= 9.8D-29, -6.0D-18, -1.0D-36, r^2= 1.9D+00 2570 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2571 ----- ------------ --------------- ----- ------------ --------------- 2572 35 1.817757 5 Xe dxy 29 0.620997 5 Xe dxy 2573 23 -0.221214 5 Xe dxy 2574 2575 Vector 36 Occ=0.000000D+00 E= 3.399297D-01 Symmetry=ag 2576 MO Center= 2.3D-18, -7.0D-26, 2.4D-27, r^2= 1.9D+00 2577 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2578 ----- ------------ --------------- ----- ------------ --------------- 2579 37 1.013652 5 Xe dyy 34 -0.742136 5 Xe dxx 2580 31 0.346371 5 Xe dyy 39 -0.271779 5 Xe dzz 2581 28 -0.253455 5 Xe dxx 2582 2583 Vector 37 Occ=0.000000D+00 E= 1.200981D+00 Symmetry=ag 2584 MO Center= 5.4D-19, 8.4D-25, -1.5D-25, r^2= 2.8D+00 2585 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2586 ----- ------------ --------------- ----- ------------ --------------- 2587 6 5.797430 5 Xe s 34 -2.747195 5 Xe dxx 2588 37 -2.747201 5 Xe dyy 39 -2.747189 5 Xe dzz 2589 28 1.542232 5 Xe dxx 31 1.542230 5 Xe dyy 2590 33 1.542234 5 Xe dzz 5 -1.400604 5 Xe s 2591 4 1.324061 5 Xe s 2 -0.152538 5 Xe s 2592 2593 2594 center of mass 2595 -------------- 2596 x = 0.00000000 y = 0.00000000 z = 0.00000000 2597 2598 moments of inertia (a.u.) 2599 ------------------ 2600 0.000000000000 0.000000000000 0.000000000000 2601 0.000000000000 0.000000000000 0.000000000000 2602 0.000000000000 0.000000000000 0.000000000000 2603 2604 Multipole analysis of the density 2605 --------------------------------- 2606 2607 L x y z total alpha beta nuclear 2608 - - - - ----- ----- ---- ------- 2609 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 2610 2611 1 1 0 0 0.000000 0.000000 0.000000 0.000000 2612 1 0 1 0 0.000000 0.000000 0.000000 0.000000 2613 1 0 0 1 0.000000 0.000000 0.000000 0.000000 2614 2615 2 2 0 0 -20.968641 -10.484321 -10.484321 0.000000 2616 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2617 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2618 2 0 2 0 -20.968426 -10.484213 -10.484213 0.000000 2619 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2620 2 0 0 2 -20.968856 -10.484428 -10.484428 0.000000 2621 2622 2623 Parallel integral file used 2 records with 0 large values 2624 2625 NWChem TDDFT Module 2626 ------------------- 2627 2628 2629 General Information 2630 ------------------- 2631 No. of orbitals : 78 2632 Alpha orbitals : 39 2633 Beta orbitals : 39 2634 Alpha frozen cores : 0 2635 Beta frozen cores : 0 2636 Alpha frozen virtuals : 0 2637 Beta frozen virtuals : 0 2638 Spin multiplicity : 1 2639 Number of AO functions : 39 2640 Use of symmetry is : off 2641 Symmetry adaption is : on 2642 Schwarz screening : 0.10D-07 2643 2644 XC Information 2645 -------------- 2646 Hartree-Fock (Exact) Exchange 0.19 2647 Becke 1997 Exchange Functional 1.00 2648 2649 TDDFT Information 2650 ----------------- 2651 Calculation type : Tamm-Dancoff TDDFT 2652 Wavefunction type : Restricted singlets & triplets 2653 No. of electrons : 54 2654 Alpha electrons : 27 2655 Beta electrons : 27 2656 No. of roots : 1 2657 Max subspacesize : 4200 2658 Max iterations : 100 2659 Target root : 1 2660 Target symmetry : none 2661 Symmetry restriction : off 2662 Algorithm : Optimal 2663 Davidson threshold : 0.10D-03 2664 2665 Memory Information 2666 ------------------ 2667 Available GA space size is 26212879 doubles 2668 Available MA space size is 26208370 doubles 2669 Length of a trial vector is 324 2670 Algorithm : Incore multiple tensor contraction 2671 Estimated peak GA usage is 4099455 doubles 2672 Estimated peak MA usage is 600 doubles 2673 2674 1 smallest eigenvalue differences (eV) 2675-------------------------------------------------------- 2676 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 2677-------------------------------------------------------- 2678 1 1 27 28 b2u -0.302 0.203 13.752 2679-------------------------------------------------------- 2680 2681 Entering Davidson iterations 2682 Restricted singlet excited states 2683 2684 Iter NTrls NConv DeltaV DeltaE Time 2685 ---- ------ ------ --------- --------- --------- 2686 1 1 0 0.17E-01 0.10+100 6.6 2687 2 2 0 0.81E-02 0.33E-03 6.6 2688 3 3 0 0.41E-03 0.18E-04 6.6 2689 4 4 1 0.84E-05 0.41E-07 6.6 2690 ---- ------ ------ --------- --------- --------- 2691 Convergence criterion met 2692 2693 Ground state ag -7229.902214288517 a.u. 2694 2695 ---------------------------------------------------------------------------- 2696 Root 1 singlet b2u 0.464776926 a.u. 12.6472 eV 2697 ---------------------------------------------------------------------------- 2698 Transition Moments X 0.00000 Y 1.05280 Z 0.00000 2699 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 2700 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 2701 Dipole Oscillator Strength 0.34343 2702 2703 Occ. 27 b2u --- Virt. 28 ag -0.99955 2704 2705 Target root = 1 2706 Target symmetry = none 2707 Ground state energy = -7229.902214288517 2708 Excitation energy = 0.464776926264 2709 Excited state energy = -7229.437437362253 2710 2711 2712 1 smallest eigenvalue differences (eV) 2713-------------------------------------------------------- 2714 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 2715-------------------------------------------------------- 2716 1 1 27 28 b2u -0.302 0.203 13.752 2717-------------------------------------------------------- 2718 2719 Entering Davidson iterations 2720 Restricted triplet excited states 2721 2722 Iter NTrls NConv DeltaV DeltaE Time 2723 ---- ------ ------ --------- --------- --------- 2724 1 1 0 0.30E-01 0.10+100 6.6 2725 2 2 0 0.58E-02 0.18E-02 6.6 2726 3 3 0 0.20E-02 0.21E-03 6.6 2727 4 4 1 0.89E-04 0.19E-05 6.5 2728 ---- ------ ------ --------- --------- --------- 2729 Convergence criterion met 2730 2731 Ground state ag -7229.902214288517 a.u. 2732 2733 ---------------------------------------------------------------------------- 2734 Root 1 triplet b2u 0.436270069 a.u. 11.8715 eV 2735 ---------------------------------------------------------------------------- 2736 Transition Moments Spin forbidden 2737 Oscillator Strength Spin forbidden 2738 2739 Occ. 25 b1u --- Virt. 34 b3g 0.05291 2740 Occ. 26 b3u --- Virt. 35 b1g 0.05290 2741 Occ. 27 b2u --- Virt. 28 ag 0.99416 2742 Occ. 27 b2u --- Virt. 36 ag 0.05898 2743 2744 Target root = 1 2745 Target symmetry = none 2746 Ground state energy = -7229.902214288517 2747 Excitation energy = 0.436270068774 2748 Excited state energy = -7229.465944219744 2749 2750 2751 Task times cpu: 60.9s wall: 61.0s 2752 2753 2754 NWChem Input Module 2755 ------------------- 2756 2757 2758 2759 NWChem DFT Module 2760 ----------------- 2761 2762 2763 2764 2765 Summary of "ao basis" -> "ao basis" (cartesian) 2766 ------------------------------------------------------------------------------ 2767 Tag Description Shells Functions and Types 2768 ---------------- ------------------------------ ------ --------------------- 2769 Xe user specified 14 39 6s5p3d 2770 2771 2772 Symmetry analysis of basis 2773 -------------------------- 2774 2775 ag 15 2776 au 0 2777 b1g 3 2778 b1u 5 2779 b2g 3 2780 b2u 5 2781 b3g 3 2782 b3u 5 2783 2784 Caching 1-el integrals 2785 2786 General Information 2787 ------------------- 2788 SCF calculation type: DFT 2789 Wavefunction type: closed shell. 2790 No. of atoms : 5 2791 No. of electrons : 54 2792 Alpha electrons : 27 2793 Beta electrons : 27 2794 Charge : 0 2795 Spin multiplicity: 1 2796 Use of symmetry is: off; symmetry adaption is: on 2797 Maximum number of iterations: 30 2798 AO basis - number of functions: 39 2799 number of shells: 14 2800 Convergence on energy requested: 1.00D-06 2801 Convergence on density requested: 1.00D-05 2802 Convergence on gradient requested: 5.00D-04 2803 2804 XC Information 2805 -------------- 2806 Hartree-Fock (Exact) Exchange 0.210 2807 Becke 1997-1 Exchange Functional 1.000 2808 2809 Grid Information 2810 ---------------- 2811 Grid used for XC integration: medium 2812 Radial quadrature: Mura-Knowles 2813 Angular quadrature: Lebedev. 2814 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 2815 --- ---------- --------- --------- --------- 2816 bq 0.00 0 0.0 0 2817 Xe 1.40 123 6.0 590 2818 Grid pruning is: on 2819 Number of quadrature shells: 123 2820 Spatial weights used: Erf1 2821 2822 Convergence Information 2823 ----------------------- 2824 Convergence aids based upon iterative change in 2825 total energy or number of iterations. 2826 Levelshifting, if invoked, occurs when the 2827 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 2828 DIIS, if invoked, will attempt to extrapolate 2829 using up to (NFOCK): 10 stored Fock matrices. 2830 2831 Damping( 0%) Levelshifting(0.5) DIIS 2832 --------------- ------------------- --------------- 2833 dE on: start ASAP start 2834 dE off: 2 iters 30 iters 30 iters 2835 2836 2837 Screening Tolerance Information 2838 ------------------------------- 2839 Density screening/tol_rho: 1.00D-10 2840 AO Gaussian exp screening on grid/accAOfunc: 14 2841 CD Gaussian exp screening on grid/accCDfunc: 20 2842 XC Gaussian exp screening on grid/accXCfunc: 20 2843 Schwarz screening/accCoul: 1.00D-08 2844 2845 2846 Superposition of Atomic Density Guess 2847 ------------------------------------- 2848 2849 Sum of atomic energies: -7231.25406038 2850 2851 Non-variational initial energy 2852 ------------------------------ 2853 2854 Total energy = -7231.254059 2855 1-e energy = -9930.471514 2856 2-e energy = 2699.217456 2857 HOMO = -0.458175 2858 LUMO = 0.296206 2859 2860 2861 Symmetry analysis of molecular orbitals - initial 2862 ------------------------------------------------- 2863 2864 Numbering of irreducible representations: 2865 2866 1 ag 2 au 3 b1g 4 b1u 5 b2g 2867 6 b2u 7 b3g 8 b3u 2868 2869 Orbital symmetries: 2870 2871 1 ag 2 ag 3 b1u 4 b3u 5 b2u 2872 6 ag 7 b1u 8 b3u 9 b2u 10 ag 2873 11 b2g 12 b3g 13 b1g 14 ag 15 ag 2874 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 2875 21 b3g 22 b1g 23 ag 24 ag 25 b1u 2876 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 2877 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 2878 36 ag 37 ag 2879 2880 Time after variat. SCF: 119.4 2881 Time prior to 1st pass: 119.4 2882 2883 Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 2884 Record size in doubles = 65536 No. of integs per rec = 43688 2885 Max. records in memory = 3 Max. records in file = ******** 2886 No. of bits per label = 8 No. of bits per value = 64 2887 2888 2889 #quartets = 5.565D+03 #integrals = 5.176D+04 #direct = 0.0% #cached =100.0% 2890 2891 2892 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 2893 Record size in doubles = 12289 No. of grid_pts per rec = 3070 2894 Max. records in memory = 27 Max. recs in file = ********* 2895 2896 2897 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 2898 2899 Symmetry fudging 2900 2901 Memory utilization after 1st SCF pass: 2902 Heap Space remaining (MW): 12.57 12572768 2903 Stack Space remaining (MW): 13.11 13106872 2904 2905 convergence iter energy DeltaE RMS-Dens Diis-err time 2906 ---------------- ----- ----------------- --------- --------- --------- ------ 2907 d= 0,ls=0.0,diis 1 -7229.8291555471 -7.23D+03 1.07D-02 2.58D+00 121.7 2908 2909 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 2910 2911 Symmetry fudging 2912 d= 0,ls=0.0,diis 2 -7229.8327490743 -3.59D-03 1.27D-03 5.90D-04 122.3 2913 2914 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 2915 2916 Symmetry fudging 2917 d= 0,ls=0.0,diis 3 -7229.8363259238 -3.58D-03 7.98D-04 4.59D-04 122.9 2918 2919 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 2920 2921 Symmetry fudging 2922 d= 0,ls=0.0,diis 4 -7229.8364229039 -9.70D-05 5.40D-04 1.73D-04 123.5 2923 2924 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 2925 2926 Symmetry fudging 2927 d= 0,ls=0.0,diis 5 -7229.8364565939 -3.37D-05 5.37D-04 5.14D-05 124.2 2928 2929 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 2930 2931 Symmetry fudging 2932 Resetting Diis 2933 d= 0,ls=0.0,diis 6 -7229.8364729542 -1.64D-05 6.47D-05 5.24D-07 124.8 2934 2935 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 2936 2937 Symmetry fudging 2938 d= 0,ls=0.0,diis 7 -7229.8364732649 -3.11D-07 5.88D-06 2.35D-09 125.4 2939 2940 2941 Total DFT energy = -7229.836473264880 2942 One electron energy = -9930.173661734207 2943 Coulomb energy = 2877.733018619533 2944 Exchange-Corr. energy = -177.395830150205 2945 Nuclear repulsion energy = 0.000000000000 2946 2947 Numeric. integr. density = 54.000000169180 2948 2949 Total iterative time = 6.0s 2950 2951 2952 2953 Occupations of the irreducible representations 2954 ---------------------------------------------- 2955 2956 irrep alpha beta 2957 -------- -------- -------- 2958 ag 9.0 9.0 2959 au 0.0 0.0 2960 b1g 2.0 2.0 2961 b1u 4.0 4.0 2962 b2g 2.0 2.0 2963 b2u 4.0 4.0 2964 b3g 2.0 2.0 2965 b3u 4.0 4.0 2966 2967 2968 DFT Final Molecular Orbital Analysis 2969 ------------------------------------ 2970 2971 Vector 17 Occ=2.000000D+00 E=-5.242508D+00 Symmetry=b3u 2972 MO Center= -4.0D-10, 2.1D-19, -2.4D-19, r^2= 1.9D-01 2973 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2974 ----- ------------ --------------- ----- ------------ --------------- 2975 13 1.188870 5 Xe px 10 0.731532 5 Xe px 2976 7 -0.214605 5 Xe px 2977 2978 Vector 18 Occ=2.000000D+00 E=-5.242506D+00 Symmetry=b2u 2979 MO Center= -1.8D-19, 3.5D-10, -1.8D-19, r^2= 1.9D-01 2980 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2981 ----- ------------ --------------- ----- ------------ --------------- 2982 14 1.188870 5 Xe py 11 0.731532 5 Xe py 2983 8 -0.214605 5 Xe py 2984 2985 Vector 19 Occ=2.000000D+00 E=-2.358163D+00 Symmetry=ag 2986 MO Center= -7.7D-25, 2.6D-25, 1.2D-24, r^2= 2.5D-01 2987 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2988 ----- ------------ --------------- ----- ------------ --------------- 2989 33 1.040781 5 Xe dzz 28 -0.761885 5 Xe dxx 2990 27 -0.416757 5 Xe dzz 22 0.305080 5 Xe dxx 2991 31 -0.278895 5 Xe dyy 2992 2993 Vector 20 Occ=2.000000D+00 E=-2.358163D+00 Symmetry=b2g 2994 MO Center= -1.5D-20, -1.2D-30, -1.4D-20, r^2= 2.5D-01 2995 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2996 ----- ------------ --------------- ----- ------------ --------------- 2997 30 1.866267 5 Xe dxz 24 -0.747305 5 Xe dxz 2998 2999 Vector 21 Occ=2.000000D+00 E=-2.358161D+00 Symmetry=b3g 3000 MO Center= 1.3D-30, 1.3D-20, -1.2D-20, r^2= 2.5D-01 3001 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3002 ----- ------------ --------------- ----- ------------ --------------- 3003 32 1.866267 5 Xe dyz 26 -0.747305 5 Xe dyz 3004 3005 Vector 22 Occ=2.000000D+00 E=-2.358160D+00 Symmetry=b1g 3006 MO Center= -1.1D-20, 1.2D-20, 1.3D-30, r^2= 2.5D-01 3007 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3008 ----- ------------ --------------- ----- ------------ --------------- 3009 29 1.866267 5 Xe dxy 23 -0.747305 5 Xe dxy 3010 3011 Vector 23 Occ=2.000000D+00 E=-2.358159D+00 Symmetry=ag 3012 MO Center= 3.7D-25, 4.4D-25, 1.4D-25, r^2= 2.5D-01 3013 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3014 ----- ------------ --------------- ----- ------------ --------------- 3015 31 1.040770 5 Xe dyy 28 -0.761916 5 Xe dxx 3016 25 -0.416753 5 Xe dyy 22 0.305092 5 Xe dxx 3017 33 -0.278855 5 Xe dzz 3018 3019 Vector 24 Occ=2.000000D+00 E=-6.905282D-01 Symmetry=ag 3020 MO Center= -1.4D-10, 1.3D-10, -1.4D-10, r^2= 1.2D+00 3021 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3022 ----- ------------ --------------- ----- ------------ --------------- 3023 5 0.691548 5 Xe s 4 0.594901 5 Xe s 3024 6 -0.457588 5 Xe s 3 -0.283433 5 Xe s 3025 3026 Vector 25 Occ=2.000000D+00 E=-3.047686D-01 Symmetry=b1u 3027 MO Center= 6.9D-20, -7.2D-20, 1.2D-10, r^2= 1.8D+00 3028 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3029 ----- ------------ --------------- ----- ------------ --------------- 3030 18 0.927203 5 Xe pz 15 0.554778 5 Xe pz 3031 21 0.253410 5 Xe pz 12 0.250727 5 Xe pz 3032 3033 Vector 26 Occ=2.000000D+00 E=-3.047579D-01 Symmetry=b3u 3034 MO Center= 1.2D-10, -7.0D-20, 6.7D-20, r^2= 1.8D+00 3035 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3036 ----- ------------ --------------- ----- ------------ --------------- 3037 16 0.927226 5 Xe px 13 0.554787 5 Xe px 3038 19 0.253385 5 Xe px 10 0.250731 5 Xe px 3039 3040 Vector 27 Occ=2.000000D+00 E=-3.047472D-01 Symmetry=b2u 3041 MO Center= 7.6D-20, -1.2D-10, 7.5D-20, r^2= 1.8D+00 3042 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3043 ----- ------------ --------------- ----- ------------ --------------- 3044 17 0.927250 5 Xe py 14 0.554796 5 Xe py 3045 20 0.253359 5 Xe py 11 0.250735 5 Xe py 3046 3047 Vector 28 Occ=0.000000D+00 E= 2.042177D-01 Symmetry=ag 3048 MO Center= -4.9D-09, 2.0D-09, 2.5D-10, r^2= 4.2D+00 3049 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3050 ----- ------------ --------------- ----- ------------ --------------- 3051 6 5.009150 5 Xe s 5 1.731075 5 Xe s 3052 34 -1.259306 5 Xe dxx 37 -1.259381 5 Xe dyy 3053 39 -1.259232 5 Xe dzz 4 0.754806 5 Xe s 3054 28 0.679205 5 Xe dxx 31 0.679179 5 Xe dyy 3055 33 0.679230 5 Xe dzz 3 -0.389504 5 Xe s 3056 3057 Vector 29 Occ=0.000000D+00 E= 2.377417D-01 Symmetry=b1u 3058 MO Center= 1.5D-20, -1.6D-20, -2.4D-10, r^2= 5.0D+00 3059 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3060 ----- ------------ --------------- ----- ------------ --------------- 3061 21 -1.336205 5 Xe pz 18 1.228044 5 Xe pz 3062 15 0.497663 5 Xe pz 12 0.213240 5 Xe pz 3063 3064 Vector 30 Occ=0.000000D+00 E= 2.377725D-01 Symmetry=b3u 3065 MO Center= 4.9D-09, -6.2D-20, 7.8D-20, r^2= 5.0D+00 3066 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3067 ----- ------------ --------------- ----- ------------ --------------- 3068 19 -1.336209 5 Xe px 16 1.228026 5 Xe px 3069 13 0.497652 5 Xe px 10 0.213236 5 Xe px 3070 3071 Vector 31 Occ=0.000000D+00 E= 2.378033D-01 Symmetry=b2u 3072 MO Center= 3.9D-20, -2.0D-09, 3.9D-20, r^2= 5.0D+00 3073 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3074 ----- ------------ --------------- ----- ------------ --------------- 3075 20 -1.336214 5 Xe py 17 1.228009 5 Xe py 3076 14 0.497642 5 Xe py 11 0.213231 5 Xe py 3077 3078 Vector 32 Occ=0.000000D+00 E= 3.431730D-01 Symmetry=ag 3079 MO Center= -1.1D-25, 6.7D-26, -3.0D-26, r^2= 1.9D+00 3080 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3081 ----- ------------ --------------- ----- ------------ --------------- 3082 39 1.013790 5 Xe dzz 34 -0.742055 5 Xe dxx 3083 33 0.346410 5 Xe dzz 37 -0.271475 5 Xe dyy 3084 28 -0.253694 5 Xe dxx 3085 3086 Vector 33 Occ=0.000000D+00 E= 3.431745D-01 Symmetry=b2g 3087 MO Center= -9.4D-35, 1.6D-36, 4.2D-34, r^2= 1.9D+00 3088 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3089 ----- ------------ --------------- ----- ------------ --------------- 3090 36 1.817754 5 Xe dxz 30 0.621264 5 Xe dxz 3091 24 -0.221325 5 Xe dxz 3092 3093 Vector 34 Occ=0.000000D+00 E= 3.431826D-01 Symmetry=b3g 3094 MO Center= -1.2D-36, 4.6D-35, 4.0D-35, r^2= 1.9D+00 3095 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3096 ----- ------------ --------------- ----- ------------ --------------- 3097 38 1.817754 5 Xe dyz 32 0.621263 5 Xe dyz 3098 26 -0.221325 5 Xe dyz 3099 3100 Vector 35 Occ=0.000000D+00 E= 3.431907D-01 Symmetry=b1g 3101 MO Center= 3.0D-35, -2.7D-34, -2.5D-39, r^2= 1.9D+00 3102 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3103 ----- ------------ --------------- ----- ------------ --------------- 3104 35 1.817754 5 Xe dxy 29 0.621263 5 Xe dxy 3105 23 -0.221325 5 Xe dxy 3106 3107 Vector 36 Occ=0.000000D+00 E= 3.431922D-01 Symmetry=ag 3108 MO Center= -4.9D-25, -1.6D-25, 1.7D-26, r^2= 1.9D+00 3109 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3110 ----- ------------ --------------- ----- ------------ --------------- 3111 37 1.013651 5 Xe dyy 34 -0.742135 5 Xe dxx 3112 31 0.346519 5 Xe dyy 39 -0.271776 5 Xe dzz 3113 28 -0.253565 5 Xe dxx 3114 3115 Vector 37 Occ=0.000000D+00 E= 1.205196D+00 Symmetry=ag 3116 MO Center= -1.6D-23, 3.2D-24, 7.1D-25, r^2= 2.8D+00 3117 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3118 ----- ------------ --------------- ----- ------------ --------------- 3119 6 5.791047 5 Xe s 34 -2.746481 5 Xe dxx 3120 37 -2.746487 5 Xe dyy 39 -2.746475 5 Xe dzz 3121 28 1.546215 5 Xe dxx 31 1.546213 5 Xe dyy 3122 33 1.546218 5 Xe dzz 5 -1.407629 5 Xe s 3123 4 1.332010 5 Xe s 2 -0.152379 5 Xe s 3124 3125 3126 center of mass 3127 -------------- 3128 x = 0.00000000 y = 0.00000000 z = 0.00000000 3129 3130 moments of inertia (a.u.) 3131 ------------------ 3132 0.000000000000 0.000000000000 0.000000000000 3133 0.000000000000 0.000000000000 0.000000000000 3134 0.000000000000 0.000000000000 0.000000000000 3135 3136 Multipole analysis of the density 3137 --------------------------------- 3138 3139 L x y z total alpha beta nuclear 3140 - - - - ----- ----- ---- ------- 3141 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 3142 3143 1 1 0 0 0.000000 0.000000 0.000000 0.000000 3144 1 0 1 0 0.000000 0.000000 0.000000 0.000000 3145 1 0 0 1 0.000000 0.000000 0.000000 0.000000 3146 3147 2 2 0 0 -20.996563 -10.498282 -10.498282 0.000000 3148 2 1 1 0 0.000000 0.000000 0.000000 0.000000 3149 2 1 0 1 0.000000 0.000000 0.000000 0.000000 3150 2 0 2 0 -20.996348 -10.498174 -10.498174 0.000000 3151 2 0 1 1 0.000000 0.000000 0.000000 0.000000 3152 2 0 0 2 -20.996779 -10.498390 -10.498390 0.000000 3153 3154 3155 Parallel integral file used 2 records with 0 large values 3156 3157 NWChem TDDFT Module 3158 ------------------- 3159 3160 3161 General Information 3162 ------------------- 3163 No. of orbitals : 78 3164 Alpha orbitals : 39 3165 Beta orbitals : 39 3166 Alpha frozen cores : 0 3167 Beta frozen cores : 0 3168 Alpha frozen virtuals : 0 3169 Beta frozen virtuals : 0 3170 Spin multiplicity : 1 3171 Number of AO functions : 39 3172 Use of symmetry is : off 3173 Symmetry adaption is : on 3174 Schwarz screening : 0.10D-07 3175 3176 XC Information 3177 -------------- 3178 Hartree-Fock (Exact) Exchange 0.21 3179 Becke 1997-1 Exchange Functional 1.00 3180 3181 TDDFT Information 3182 ----------------- 3183 Calculation type : Tamm-Dancoff TDDFT 3184 Wavefunction type : Restricted singlets & triplets 3185 No. of electrons : 54 3186 Alpha electrons : 27 3187 Beta electrons : 27 3188 No. of roots : 1 3189 Max subspacesize : 4200 3190 Max iterations : 100 3191 Target root : 1 3192 Target symmetry : none 3193 Symmetry restriction : off 3194 Algorithm : Optimal 3195 Davidson threshold : 0.10D-03 3196 3197 Memory Information 3198 ------------------ 3199 Available GA space size is 26212879 doubles 3200 Available MA space size is 26208370 doubles 3201 Length of a trial vector is 324 3202 Algorithm : Incore multiple tensor contraction 3203 Estimated peak GA usage is 4099455 doubles 3204 Estimated peak MA usage is 600 doubles 3205 3206 1 smallest eigenvalue differences (eV) 3207-------------------------------------------------------- 3208 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 3209-------------------------------------------------------- 3210 1 1 27 28 b2u -0.305 0.204 13.850 3211-------------------------------------------------------- 3212 3213 Entering Davidson iterations 3214 Restricted singlet excited states 3215 3216 Iter NTrls NConv DeltaV DeltaE Time 3217 ---- ------ ------ --------- --------- --------- 3218 1 1 0 0.18E-01 0.10+100 6.6 3219 2 2 0 0.81E-02 0.34E-03 6.5 3220 3 3 0 0.42E-03 0.19E-04 6.5 3221 4 4 1 0.10E-04 0.42E-07 6.5 3222 ---- ------ ------ --------- --------- --------- 3223 Convergence criterion met 3224 3225 Ground state ag -7229.836473264880 a.u. 3226 3227 ---------------------------------------------------------------------------- 3228 Root 1 singlet b2u 0.464741696 a.u. 12.6463 eV 3229 ---------------------------------------------------------------------------- 3230 Transition Moments X 0.00000 Y 1.05401 Z 0.00000 3231 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 3232 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 3233 Dipole Oscillator Strength 0.34420 3234 3235 Occ. 27 b2u --- Virt. 28 ag -0.99955 3236 3237 Target root = 1 3238 Target symmetry = none 3239 Ground state energy = -7229.836473264880 3240 Excitation energy = 0.464741695879 3241 Excited state energy = -7229.371731569001 3242 3243 3244 1 smallest eigenvalue differences (eV) 3245-------------------------------------------------------- 3246 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 3247-------------------------------------------------------- 3248 1 1 27 28 b2u -0.305 0.204 13.850 3249-------------------------------------------------------- 3250 3251 Entering Davidson iterations 3252 Restricted triplet excited states 3253 3254 Iter NTrls NConv DeltaV DeltaE Time 3255 ---- ------ ------ --------- --------- --------- 3256 1 1 0 0.31E-01 0.10+100 6.6 3257 2 2 0 0.56E-02 0.18E-02 6.5 3258 3 3 0 0.22E-02 0.21E-03 6.6 3259 4 4 0 0.11E-03 0.26E-05 6.5 3260 5 5 1 0.63E-06 0.30E-08 6.5 3261 ---- ------ ------ --------- --------- --------- 3262 Convergence criterion met 3263 3264 Ground state ag -7229.836473264880 a.u. 3265 3266 ---------------------------------------------------------------------------- 3267 Root 1 triplet b2u 0.436211293 a.u. 11.8699 eV 3268 ---------------------------------------------------------------------------- 3269 Transition Moments Spin forbidden 3270 Oscillator Strength Spin forbidden 3271 3272 Occ. 25 b1u --- Virt. 34 b3g 0.05130 3273 Occ. 26 b3u --- Virt. 35 b1g 0.05129 3274 Occ. 27 b2u --- Virt. 28 ag 0.99439 3275 Occ. 27 b2u --- Virt. 36 ag 0.05718 3276 3277 Target root = 1 3278 Target symmetry = none 3279 Ground state energy = -7229.836473264880 3280 Excitation energy = 0.436211293438 3281 Excited state energy = -7229.400261971442 3282 3283 3284 Task times cpu: 66.9s wall: 66.9s 3285 3286 3287 NWChem Input Module 3288 ------------------- 3289 3290 3291 3292 NWChem DFT Module 3293 ----------------- 3294 3295 3296 3297 3298 Summary of "ao basis" -> "ao basis" (cartesian) 3299 ------------------------------------------------------------------------------ 3300 Tag Description Shells Functions and Types 3301 ---------------- ------------------------------ ------ --------------------- 3302 Xe user specified 14 39 6s5p3d 3303 3304 3305 Symmetry analysis of basis 3306 -------------------------- 3307 3308 ag 15 3309 au 0 3310 b1g 3 3311 b1u 5 3312 b2g 3 3313 b2u 5 3314 b3g 3 3315 b3u 5 3316 3317 Caching 1-el integrals 3318 3319 General Information 3320 ------------------- 3321 SCF calculation type: DFT 3322 Wavefunction type: closed shell. 3323 No. of atoms : 5 3324 No. of electrons : 54 3325 Alpha electrons : 27 3326 Beta electrons : 27 3327 Charge : 0 3328 Spin multiplicity: 1 3329 Use of symmetry is: off; symmetry adaption is: on 3330 Maximum number of iterations: 30 3331 AO basis - number of functions: 39 3332 number of shells: 14 3333 Convergence on energy requested: 1.00D-06 3334 Convergence on density requested: 1.00D-05 3335 Convergence on gradient requested: 5.00D-04 3336 3337 XC Information 3338 -------------- 3339 mPW91 Exchange Functional 1.000 3340 3341 Grid Information 3342 ---------------- 3343 Grid used for XC integration: medium 3344 Radial quadrature: Mura-Knowles 3345 Angular quadrature: Lebedev. 3346 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 3347 --- ---------- --------- --------- --------- 3348 bq 0.00 0 0.0 0 3349 Xe 1.40 123 6.0 590 3350 Grid pruning is: on 3351 Number of quadrature shells: 123 3352 Spatial weights used: Erf1 3353 3354 Convergence Information 3355 ----------------------- 3356 Convergence aids based upon iterative change in 3357 total energy or number of iterations. 3358 Levelshifting, if invoked, occurs when the 3359 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 3360 DIIS, if invoked, will attempt to extrapolate 3361 using up to (NFOCK): 10 stored Fock matrices. 3362 3363 Damping( 0%) Levelshifting(0.5) DIIS 3364 --------------- ------------------- --------------- 3365 dE on: start ASAP start 3366 dE off: 2 iters 30 iters 30 iters 3367 3368 3369 Screening Tolerance Information 3370 ------------------------------- 3371 Density screening/tol_rho: 1.00D-10 3372 AO Gaussian exp screening on grid/accAOfunc: 14 3373 CD Gaussian exp screening on grid/accCDfunc: 20 3374 XC Gaussian exp screening on grid/accXCfunc: 20 3375 Schwarz screening/accCoul: 1.00D-08 3376 3377 3378 Superposition of Atomic Density Guess 3379 ------------------------------------- 3380 3381 Sum of atomic energies: -7231.25406038 3382 3383 Non-variational initial energy 3384 ------------------------------ 3385 3386 Total energy = -7231.254059 3387 1-e energy = -9930.471514 3388 2-e energy = 2699.217456 3389 HOMO = -0.458175 3390 LUMO = 0.296206 3391 3392 3393 Symmetry analysis of molecular orbitals - initial 3394 ------------------------------------------------- 3395 3396 Numbering of irreducible representations: 3397 3398 1 ag 2 au 3 b1g 4 b1u 5 b2g 3399 6 b2u 7 b3g 8 b3u 3400 3401 Orbital symmetries: 3402 3403 1 ag 2 ag 3 b1u 4 b3u 5 b2u 3404 6 ag 7 b1u 8 b3u 9 b2u 10 ag 3405 11 b2g 12 b3g 13 b1g 14 ag 15 ag 3406 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 3407 21 b3g 22 b1g 23 ag 24 ag 25 b1u 3408 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 3409 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 3410 36 ag 37 ag 3411 3412 Time after variat. SCF: 186.2 3413 Time prior to 1st pass: 186.2 3414 3415 Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 3416 Record size in doubles = 65536 No. of integs per rec = 43688 3417 Max. records in memory = 3 Max. records in file = ******** 3418 No. of bits per label = 8 No. of bits per value = 64 3419 3420 3421 #quartets = 5.565D+03 #integrals = 5.176D+04 #direct = 0.0% #cached =100.0% 3422 3423 3424 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 3425 Record size in doubles = 12289 No. of grid_pts per rec = 3070 3426 Max. records in memory = 27 Max. recs in file = ********* 3427 3428 3429 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 3430 3431 Symmetry fudging 3432 3433 Memory utilization after 1st SCF pass: 3434 Heap Space remaining (MW): 12.57 12572768 3435 Stack Space remaining (MW): 13.11 13106872 3436 3437 convergence iter energy DeltaE RMS-Dens Diis-err time 3438 ---------------- ----- ----------------- --------- --------- --------- ------ 3439 d= 0,ls=0.0,diis 1 -7231.3440353988 -7.23D+03 1.39D-02 3.70D+00 188.3 3440 3441 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 3442 3443 Symmetry fudging 3444 d= 0,ls=0.0,diis 2 -7231.3506722837 -6.64D-03 9.86D-04 1.36D-03 188.7 3445 3446 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 3447 3448 Symmetry fudging 3449 d= 0,ls=0.0,diis 3 -7231.3506779997 -5.72D-06 2.45D-04 1.07D-05 189.0 3450 3451 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 3452 3453 Symmetry fudging 3454 d= 0,ls=0.0,diis 4 -7231.3506784932 -4.93D-07 1.00D-04 2.79D-06 189.4 3455 3456 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 3457 3458 Symmetry fudging 3459 d= 0,ls=0.0,diis 5 -7231.3506789216 -4.28D-07 9.76D-06 2.42D-08 189.7 3460 3461 3462 Total DFT energy = -7231.350678921599 3463 One electron energy = -9930.155794528286 3464 Coulomb energy = 2877.707973684257 3465 Exchange-Corr. energy = -178.902858077571 3466 Nuclear repulsion energy = 0.000000000000 3467 3468 Numeric. integr. density = 54.000000170600 3469 3470 Total iterative time = 3.5s 3471 3472 3473 3474 Occupations of the irreducible representations 3475 ---------------------------------------------- 3476 3477 irrep alpha beta 3478 -------- -------- -------- 3479 ag 9.0 9.0 3480 au 0.0 0.0 3481 b1g 2.0 2.0 3482 b1u 4.0 4.0 3483 b2g 2.0 2.0 3484 b2u 4.0 4.0 3485 b3g 2.0 2.0 3486 b3u 4.0 4.0 3487 3488 3489 DFT Final Molecular Orbital Analysis 3490 ------------------------------------ 3491 3492 Vector 17 Occ=2.000000D+00 E=-5.043796D+00 Symmetry=b3u 3493 MO Center= -4.2D-10, 2.7D-19, -3.1D-19, r^2= 1.9D-01 3494 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3495 ----- ------------ --------------- ----- ------------ --------------- 3496 13 1.188291 5 Xe px 10 0.732072 5 Xe px 3497 7 -0.214813 5 Xe px 3498 3499 Vector 18 Occ=2.000000D+00 E=-5.043795D+00 Symmetry=b2u 3500 MO Center= -2.3D-19, 3.7D-10, -2.3D-19, r^2= 1.9D-01 3501 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3502 ----- ------------ --------------- ----- ------------ --------------- 3503 14 1.188291 5 Xe py 11 0.732072 5 Xe py 3504 8 -0.214813 5 Xe py 3505 3506 Vector 19 Occ=2.000000D+00 E=-2.253044D+00 Symmetry=ag 3507 MO Center= -1.1D-24, 3.9D-25, 1.7D-24, r^2= 2.5D-01 3508 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3509 ----- ------------ --------------- ----- ------------ --------------- 3510 33 1.040526 5 Xe dzz 28 -0.761703 5 Xe dxx 3511 27 -0.417377 5 Xe dzz 22 0.305535 5 Xe dxx 3512 31 -0.278822 5 Xe dyy 3513 3514 Vector 20 Occ=2.000000D+00 E=-2.253043D+00 Symmetry=b2g 3515 MO Center= -1.9D-20, -1.8D-30, -1.8D-20, r^2= 2.5D-01 3516 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3517 ----- ------------ --------------- ----- ------------ --------------- 3518 30 1.865812 5 Xe dxz 24 -0.748417 5 Xe dxz 3519 3520 Vector 21 Occ=2.000000D+00 E=-2.253042D+00 Symmetry=b3g 3521 MO Center= 1.9D-30, 1.7D-20, -1.5D-20, r^2= 2.5D-01 3522 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3523 ----- ------------ --------------- ----- ------------ --------------- 3524 32 1.865812 5 Xe dyz 26 -0.748417 5 Xe dyz 3525 3526 Vector 22 Occ=2.000000D+00 E=-2.253040D+00 Symmetry=b1g 3527 MO Center= -1.5D-20, 1.6D-20, 2.0D-30, r^2= 2.5D-01 3528 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3529 ----- ------------ --------------- ----- ------------ --------------- 3530 29 1.865812 5 Xe dxy 23 -0.748417 5 Xe dxy 3531 3532 Vector 23 Occ=2.000000D+00 E=-2.253040D+00 Symmetry=ag 3533 MO Center= 5.9D-25, 7.6D-25, 2.1D-25, r^2= 2.5D-01 3534 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3535 ----- ------------ --------------- ----- ------------ --------------- 3536 31 1.040517 5 Xe dyy 28 -0.761726 5 Xe dxx 3537 25 -0.417374 5 Xe dyy 22 0.305545 5 Xe dxx 3538 33 -0.278792 5 Xe dzz 3539 3540 Vector 24 Occ=2.000000D+00 E=-6.289300D-01 Symmetry=ag 3541 MO Center= -1.1D-10, 1.1D-10, -1.1D-10, r^2= 1.2D+00 3542 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3543 ----- ------------ --------------- ----- ------------ --------------- 3544 5 0.694986 5 Xe s 4 0.629140 5 Xe s 3545 6 -0.457503 5 Xe s 3 -0.287466 5 Xe s 3546 3547 Vector 25 Occ=2.000000D+00 E=-2.693924D-01 Symmetry=b1u 3548 MO Center= 8.2D-20, -8.3D-20, 9.5D-11, r^2= 1.8D+00 3549 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3550 ----- ------------ --------------- ----- ------------ --------------- 3551 18 0.924831 5 Xe pz 15 0.554453 5 Xe pz 3552 21 0.255988 5 Xe pz 12 0.251038 5 Xe pz 3553 3554 Vector 26 Occ=2.000000D+00 E=-2.693813D-01 Symmetry=b3u 3555 MO Center= 9.4D-11, -8.1D-20, 7.8D-20, r^2= 1.8D+00 3556 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3557 ----- ------------ --------------- ----- ------------ --------------- 3558 16 0.924855 5 Xe px 13 0.554463 5 Xe px 3559 19 0.255962 5 Xe px 10 0.251042 5 Xe px 3560 3561 Vector 27 Occ=2.000000D+00 E=-2.693703D-01 Symmetry=b2u 3562 MO Center= 8.8D-20, -9.3D-11, 8.6D-20, r^2= 1.8D+00 3563 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3564 ----- ------------ --------------- ----- ------------ --------------- 3565 17 0.924879 5 Xe py 14 0.554472 5 Xe py 3566 20 0.255936 5 Xe py 11 0.251046 5 Xe py 3567 3568 Vector 28 Occ=0.000000D+00 E= 1.697535D-01 Symmetry=ag 3569 MO Center= -4.6D-09, 1.5D-09, 5.7D-10, r^2= 4.2D+00 3570 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3571 ----- ------------ --------------- ----- ------------ --------------- 3572 6 4.936558 5 Xe s 5 1.742549 5 Xe s 3573 34 -1.224080 5 Xe dxx 37 -1.224157 5 Xe dyy 3574 39 -1.224004 5 Xe dzz 4 0.742116 5 Xe s 3575 28 0.662969 5 Xe dxx 31 0.662943 5 Xe dyy 3576 33 0.662994 5 Xe dzz 3 -0.389397 5 Xe s 3577 3578 Vector 29 Occ=0.000000D+00 E= 2.045047D-01 Symmetry=b1u 3579 MO Center= 1.5D-20, -1.6D-20, -5.5D-10, r^2= 5.0D+00 3580 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3581 ----- ------------ --------------- ----- ------------ --------------- 3582 21 -1.335713 5 Xe pz 18 1.229831 5 Xe pz 3583 15 0.499308 5 Xe pz 12 0.214357 5 Xe pz 3584 3585 Vector 30 Occ=0.000000D+00 E= 2.045359D-01 Symmetry=b3u 3586 MO Center= 4.6D-09, -5.7D-20, 7.1D-20, r^2= 5.0D+00 3587 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3588 ----- ------------ --------------- ----- ------------ --------------- 3589 19 -1.335718 5 Xe px 16 1.229813 5 Xe px 3590 13 0.499297 5 Xe px 10 0.214352 5 Xe px 3591 3592 Vector 31 Occ=0.000000D+00 E= 2.045672D-01 Symmetry=b2u 3593 MO Center= 3.6D-20, -1.5D-09, 3.6D-20, r^2= 5.0D+00 3594 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3595 ----- ------------ --------------- ----- ------------ --------------- 3596 20 -1.335723 5 Xe py 17 1.229795 5 Xe py 3597 14 0.499286 5 Xe py 11 0.214347 5 Xe py 3598 3599 Vector 32 Occ=0.000000D+00 E= 3.047627D-01 Symmetry=ag 3600 MO Center= -3.1D-25, 3.0D-26, -6.0D-26, r^2= 1.9D+00 3601 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3602 ----- ------------ --------------- ----- ------------ --------------- 3603 39 1.013778 5 Xe dzz 34 -0.742050 5 Xe dxx 3604 33 0.347120 5 Xe dzz 37 -0.271470 5 Xe dyy 3605 28 -0.254214 5 Xe dxx 3606 3607 Vector 33 Occ=0.000000D+00 E= 3.047642D-01 Symmetry=b2g 3608 MO Center= -2.5D-35, -1.9D-40, -4.8D-34, r^2= 1.9D+00 3609 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3610 ----- ------------ --------------- ----- ------------ --------------- 3611 36 1.817736 5 Xe dxz 30 0.622536 5 Xe dxz 3612 24 -0.222181 5 Xe dxz 3613 3614 Vector 34 Occ=0.000000D+00 E= 3.047722D-01 Symmetry=b3g 3615 MO Center= -2.3D-39, -3.0D-36, -6.3D-35, r^2= 1.9D+00 3616 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3617 ----- ------------ --------------- ----- ------------ --------------- 3618 38 1.817736 5 Xe dyz 32 0.622536 5 Xe dyz 3619 26 -0.222181 5 Xe dyz 3620 3621 Vector 35 Occ=0.000000D+00 E= 3.047803D-01 Symmetry=b1g 3622 MO Center= 2.1D-35, 3.2D-34, 1.1D-36, r^2= 1.9D+00 3623 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3624 ----- ------------ --------------- ----- ------------ --------------- 3625 35 1.817736 5 Xe dxy 29 0.622535 5 Xe dxy 3626 23 -0.222181 5 Xe dxy 3627 3628 Vector 36 Occ=0.000000D+00 E= 3.047818D-01 Symmetry=ag 3629 MO Center= 3.8D-25, 2.1D-25, -3.1D-27, r^2= 1.9D+00 3630 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3631 ----- ------------ --------------- ----- ------------ --------------- 3632 37 1.013642 5 Xe dyy 34 -0.742125 5 Xe dxx 3633 31 0.347228 5 Xe dyy 39 -0.271776 5 Xe dzz 3634 28 -0.254084 5 Xe dxx 3635 3636 Vector 37 Occ=0.000000D+00 E= 1.148872D+00 Symmetry=ag 3637 MO Center= 1.4D-23, 5.6D-26, -5.3D-25, r^2= 2.8D+00 3638 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3639 ----- ------------ --------------- ----- ------------ --------------- 3640 6 5.831903 5 Xe s 34 -2.748504 5 Xe dxx 3641 37 -2.748510 5 Xe dyy 39 -2.748498 5 Xe dzz 3642 28 1.505390 5 Xe dxx 31 1.505388 5 Xe dyy 3643 33 1.505392 5 Xe dzz 5 -1.343996 5 Xe s 3644 4 1.254211 5 Xe s 2 -0.153790 5 Xe s 3645 3646 3647 center of mass 3648 -------------- 3649 x = 0.00000000 y = 0.00000000 z = 0.00000000 3650 3651 moments of inertia (a.u.) 3652 ------------------ 3653 0.000000000000 0.000000000000 0.000000000000 3654 0.000000000000 0.000000000000 0.000000000000 3655 0.000000000000 0.000000000000 0.000000000000 3656 3657 Multipole analysis of the density 3658 --------------------------------- 3659 3660 L x y z total alpha beta nuclear 3661 - - - - ----- ----- ---- ------- 3662 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 3663 3664 1 1 0 0 0.000000 0.000000 0.000000 0.000000 3665 1 0 1 0 0.000000 0.000000 0.000000 0.000000 3666 1 0 0 1 0.000000 0.000000 0.000000 0.000000 3667 3668 2 2 0 0 -21.008646 -10.504323 -10.504323 0.000000 3669 2 1 1 0 0.000000 0.000000 0.000000 0.000000 3670 2 1 0 1 0.000000 0.000000 0.000000 0.000000 3671 2 0 2 0 -21.008424 -10.504212 -10.504212 0.000000 3672 2 0 1 1 0.000000 0.000000 0.000000 0.000000 3673 2 0 0 2 -21.008867 -10.504434 -10.504434 0.000000 3674 3675 3676 Parallel integral file used 2 records with 0 large values 3677 3678 NWChem TDDFT Module 3679 ------------------- 3680 3681 3682 General Information 3683 ------------------- 3684 No. of orbitals : 78 3685 Alpha orbitals : 39 3686 Beta orbitals : 39 3687 Alpha frozen cores : 0 3688 Beta frozen cores : 0 3689 Alpha frozen virtuals : 0 3690 Beta frozen virtuals : 0 3691 Spin multiplicity : 1 3692 Number of AO functions : 39 3693 Use of symmetry is : off 3694 Symmetry adaption is : on 3695 Schwarz screening : 0.10D-07 3696 3697 XC Information 3698 -------------- 3699 mPW91 Exchange Functional 1.00 3700 3701 TDDFT Information 3702 ----------------- 3703 Calculation type : Tamm-Dancoff TDDFT 3704 Wavefunction type : Restricted singlets & triplets 3705 No. of electrons : 54 3706 Alpha electrons : 27 3707 Beta electrons : 27 3708 No. of roots : 1 3709 Max subspacesize : 4200 3710 Max iterations : 100 3711 Target root : 1 3712 Target symmetry : none 3713 Symmetry restriction : off 3714 Algorithm : Optimal 3715 Davidson threshold : 0.10D-03 3716 3717 Memory Information 3718 ------------------ 3719 Available GA space size is 26212879 doubles 3720 Available MA space size is 26208370 doubles 3721 Length of a trial vector is 324 3722 Algorithm : Incore multiple tensor contraction 3723 Estimated peak GA usage is 4099455 doubles 3724 Estimated peak MA usage is 600 doubles 3725 3726 1 smallest eigenvalue differences (eV) 3727-------------------------------------------------------- 3728 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 3729-------------------------------------------------------- 3730 1 1 27 28 b2u -0.269 0.170 11.949 3731-------------------------------------------------------- 3732 3733 Entering Davidson iterations 3734 Restricted singlet excited states 3735 3736 Iter NTrls NConv DeltaV DeltaE Time 3737 ---- ------ ------ --------- --------- --------- 3738 1 1 0 0.22E-01 0.10+100 3.2 3739 2 2 0 0.13E-01 0.68E-03 3.2 3740 3 3 0 0.13E-03 0.19E-03 3.2 3741 4 4 1 0.15E-05 0.42E-08 3.2 3742 ---- ------ ------ --------- --------- --------- 3743 Convergence criterion met 3744 3745 Ground state ag -7231.350678921599 a.u. 3746 3747 ---------------------------------------------------------------------------- 3748 Root 1 singlet b2u 0.450957480 a.u. 12.2712 eV 3749 ---------------------------------------------------------------------------- 3750 Transition Moments X 0.00000 Y 1.04308 Z 0.00000 3751 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 3752 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 3753 Dipole Oscillator Strength 0.32710 3754 3755 Occ. 27 b2u --- Virt. 28 ag -0.99885 3756 3757 Target root = 1 3758 Target symmetry = none 3759 Ground state energy = -7231.350678921599 3760 Excitation energy = 0.450957479549 3761 Excited state energy = -7230.899721442051 3762 3763 3764 1 smallest eigenvalue differences (eV) 3765-------------------------------------------------------- 3766 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 3767-------------------------------------------------------- 3768 1 1 27 28 b2u -0.269 0.170 11.949 3769-------------------------------------------------------- 3770 3771 Entering Davidson iterations 3772 Restricted triplet excited states 3773 3774 Iter NTrls NConv DeltaV DeltaE Time 3775 ---- ------ ------ --------- --------- --------- 3776 1 1 0 0.16E-01 0.10+100 3.2 3777 2 2 0 0.35E-02 0.73E-03 3.3 3778 3 3 0 0.11E-03 0.39E-04 3.2 3779 4 4 1 0.13E-06 0.12E-07 3.2 3780 ---- ------ ------ --------- --------- --------- 3781 Convergence criterion met 3782 3783 Ground state ag -7231.350678921599 a.u. 3784 3785 ---------------------------------------------------------------------------- 3786 Root 1 triplet b2u 0.423622371 a.u. 11.5274 eV 3787 ---------------------------------------------------------------------------- 3788 Transition Moments Spin forbidden 3789 Oscillator Strength Spin forbidden 3790 3791 Occ. 27 b2u --- Virt. 28 ag 0.99721 3792 3793 Target root = 1 3794 Target symmetry = none 3795 Ground state energy = -7231.350678921599 3796 Excitation energy = 0.423622371369 3797 Excited state energy = -7230.927056550230 3798 3799 3800 Task times cpu: 31.1s wall: 31.1s 3801 3802 3803 NWChem Input Module 3804 ------------------- 3805 3806 3807 3808 NWChem DFT Module 3809 ----------------- 3810 3811 3812 3813 3814 Summary of "ao basis" -> "ao basis" (cartesian) 3815 ------------------------------------------------------------------------------ 3816 Tag Description Shells Functions and Types 3817 ---------------- ------------------------------ ------ --------------------- 3818 Xe user specified 14 39 6s5p3d 3819 3820 3821 Symmetry analysis of basis 3822 -------------------------- 3823 3824 ag 15 3825 au 0 3826 b1g 3 3827 b1u 5 3828 b2g 3 3829 b2u 5 3830 b3g 3 3831 b3u 5 3832 3833 Caching 1-el integrals 3834 3835 General Information 3836 ------------------- 3837 SCF calculation type: DFT 3838 Wavefunction type: closed shell. 3839 No. of atoms : 5 3840 No. of electrons : 54 3841 Alpha electrons : 27 3842 Beta electrons : 27 3843 Charge : 0 3844 Spin multiplicity: 1 3845 Use of symmetry is: off; symmetry adaption is: on 3846 Maximum number of iterations: 30 3847 AO basis - number of functions: 39 3848 number of shells: 14 3849 Convergence on energy requested: 1.00D-06 3850 Convergence on density requested: 1.00D-05 3851 Convergence on gradient requested: 5.00D-04 3852 3853 XC Information 3854 -------------- 3855 Perdew 1991 Exchange Functional 1.000 3856 3857 Grid Information 3858 ---------------- 3859 Grid used for XC integration: medium 3860 Radial quadrature: Mura-Knowles 3861 Angular quadrature: Lebedev. 3862 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 3863 --- ---------- --------- --------- --------- 3864 bq 0.00 0 0.0 0 3865 Xe 1.40 123 6.0 590 3866 Grid pruning is: on 3867 Number of quadrature shells: 123 3868 Spatial weights used: Erf1 3869 3870 Convergence Information 3871 ----------------------- 3872 Convergence aids based upon iterative change in 3873 total energy or number of iterations. 3874 Levelshifting, if invoked, occurs when the 3875 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 3876 DIIS, if invoked, will attempt to extrapolate 3877 using up to (NFOCK): 10 stored Fock matrices. 3878 3879 Damping( 0%) Levelshifting(0.5) DIIS 3880 --------------- ------------------- --------------- 3881 dE on: start ASAP start 3882 dE off: 2 iters 30 iters 30 iters 3883 3884 3885 Screening Tolerance Information 3886 ------------------------------- 3887 Density screening/tol_rho: 1.00D-10 3888 AO Gaussian exp screening on grid/accAOfunc: 14 3889 CD Gaussian exp screening on grid/accCDfunc: 20 3890 XC Gaussian exp screening on grid/accXCfunc: 20 3891 Schwarz screening/accCoul: 1.00D-08 3892 3893 3894 Superposition of Atomic Density Guess 3895 ------------------------------------- 3896 3897 Sum of atomic energies: -7231.25406038 3898 3899 Non-variational initial energy 3900 ------------------------------ 3901 3902 Total energy = -7231.254059 3903 1-e energy = -9930.471514 3904 2-e energy = 2699.217456 3905 HOMO = -0.458175 3906 LUMO = 0.296206 3907 3908 3909 Symmetry analysis of molecular orbitals - initial 3910 ------------------------------------------------- 3911 3912 Numbering of irreducible representations: 3913 3914 1 ag 2 au 3 b1g 4 b1u 5 b2g 3915 6 b2u 7 b3g 8 b3u 3916 3917 Orbital symmetries: 3918 3919 1 ag 2 ag 3 b1u 4 b3u 5 b2u 3920 6 ag 7 b1u 8 b3u 9 b2u 10 ag 3921 11 b2g 12 b3g 13 b1g 14 ag 15 ag 3922 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 3923 21 b3g 22 b1g 23 ag 24 ag 25 b1u 3924 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 3925 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 3926 36 ag 37 ag 3927 3928 Time after variat. SCF: 217.3 3929 Time prior to 1st pass: 217.3 3930 3931 Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 3932 Record size in doubles = 65536 No. of integs per rec = 43688 3933 Max. records in memory = 3 Max. records in file = ******** 3934 No. of bits per label = 8 No. of bits per value = 64 3935 3936 3937 #quartets = 5.565D+03 #integrals = 5.176D+04 #direct = 0.0% #cached =100.0% 3938 3939 3940 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 3941 Record size in doubles = 12289 No. of grid_pts per rec = 3070 3942 Max. records in memory = 27 Max. recs in file = ********* 3943 3944 3945 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 3946 3947 Symmetry fudging 3948 3949 Memory utilization after 1st SCF pass: 3950 Heap Space remaining (MW): 12.57 12572768 3951 Stack Space remaining (MW): 13.11 13106872 3952 3953 convergence iter energy DeltaE RMS-Dens Diis-err time 3954 ---------------- ----- ----------------- --------- --------- --------- ------ 3955 d= 0,ls=0.0,diis 1 -7231.2271513368 -7.23D+03 1.39D-02 3.79D+00 219.4 3956 3957 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 3958 3959 Symmetry fudging 3960 d= 0,ls=0.0,diis 2 -7231.2339576086 -6.81D-03 1.30D-03 1.49D-03 219.7 3961 3962 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 3963 3964 Symmetry fudging 3965 d= 0,ls=0.0,diis 3 -7231.2339646245 -7.02D-06 5.91D-04 5.44D-05 220.1 3966 3967 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 3968 3969 Symmetry fudging 3970 d= 0,ls=0.0,diis 4 -7231.2339696969 -5.07D-06 2.13D-04 1.33D-05 220.4 3971 3972 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 3973 3974 Symmetry fudging 3975 d= 0,ls=0.0,diis 5 -7231.2339719478 -2.25D-06 8.68D-06 1.78D-08 220.8 3976 3977 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 3978 3979 Symmetry fudging 3980 d= 0,ls=0.0,diis 6 -7231.2339719518 -4.06D-09 1.30D-08 5.70D-12 221.1 3981 3982 3983 Total DFT energy = -7231.233971951850 3984 One electron energy = -9930.064088710496 3985 Coulomb energy = 2877.613480252677 3986 Exchange-Corr. energy = -178.783363494031 3987 Nuclear repulsion energy = 0.000000000000 3988 3989 Numeric. integr. density = 54.000000171114 3990 3991 Total iterative time = 3.8s 3992 3993 3994 3995 Occupations of the irreducible representations 3996 ---------------------------------------------- 3997 3998 irrep alpha beta 3999 -------- -------- -------- 4000 ag 9.0 9.0 4001 au 0.0 0.0 4002 b1g 2.0 2.0 4003 b1u 4.0 4.0 4004 b2g 2.0 2.0 4005 b2u 4.0 4.0 4006 b3g 2.0 2.0 4007 b3u 4.0 4.0 4008 4009 4010 DFT Final Molecular Orbital Analysis 4011 ------------------------------------ 4012 4013 Vector 17 Occ=2.000000D+00 E=-5.044967D+00 Symmetry=b3u 4014 MO Center= -4.2D-10, 2.6D-19, -3.0D-19, r^2= 1.9D-01 4015 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4016 ----- ------------ --------------- ----- ------------ --------------- 4017 13 1.188277 5 Xe px 10 0.732082 5 Xe px 4018 7 -0.214820 5 Xe px 4019 4020 Vector 18 Occ=2.000000D+00 E=-5.044965D+00 Symmetry=b2u 4021 MO Center= -2.3D-19, 3.7D-10, -2.3D-19, r^2= 1.9D-01 4022 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4023 ----- ------------ --------------- ----- ------------ --------------- 4024 14 1.188277 5 Xe py 11 0.732082 5 Xe py 4025 8 -0.214820 5 Xe py 4026 4027 Vector 19 Occ=2.000000D+00 E=-2.254359D+00 Symmetry=ag 4028 MO Center= -1.0D-24, 3.6D-25, 1.5D-24, r^2= 2.5D-01 4029 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4030 ----- ------------ --------------- ----- ------------ --------------- 4031 33 1.040533 5 Xe dzz 28 -0.761697 5 Xe dxx 4032 27 -0.417390 5 Xe dzz 22 0.305540 5 Xe dxx 4033 31 -0.278835 5 Xe dyy 4034 4035 Vector 20 Occ=2.000000D+00 E=-2.254358D+00 Symmetry=b2g 4036 MO Center= -1.9D-20, -2.0D-30, -1.8D-20, r^2= 2.5D-01 4037 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4038 ----- ------------ --------------- ----- ------------ --------------- 4039 30 1.865819 5 Xe dxz 24 -0.748438 5 Xe dxz 4040 4041 Vector 21 Occ=2.000000D+00 E=-2.254357D+00 Symmetry=b3g 4042 MO Center= 2.0D-30, 1.6D-20, -1.4D-20, r^2= 2.5D-01 4043 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4044 ----- ------------ --------------- ----- ------------ --------------- 4045 32 1.865819 5 Xe dyz 26 -0.748438 5 Xe dyz 4046 4047 Vector 22 Occ=2.000000D+00 E=-2.254355D+00 Symmetry=b1g 4048 MO Center= -1.4D-20, 1.5D-20, 2.1D-30, r^2= 2.5D-01 4049 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4050 ----- ------------ --------------- ----- ------------ --------------- 4051 29 1.865819 5 Xe dxy 23 -0.748438 5 Xe dxy 4052 4053 Vector 23 Occ=2.000000D+00 E=-2.254355D+00 Symmetry=ag 4054 MO Center= 5.4D-25, 6.9D-25, 1.9D-25, r^2= 2.5D-01 4055 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4056 ----- ------------ --------------- ----- ------------ --------------- 4057 31 1.040518 5 Xe dyy 28 -0.761738 5 Xe dxx 4058 25 -0.417384 5 Xe dyy 22 0.305557 5 Xe dxx 4059 33 -0.278781 5 Xe dzz 4060 4061 Vector 24 Occ=2.000000D+00 E=-6.297644D-01 Symmetry=ag 4062 MO Center= -1.0D-10, 1.0D-10, -1.0D-10, r^2= 1.2D+00 4063 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4064 ----- ------------ --------------- ----- ------------ --------------- 4065 5 0.696398 5 Xe s 4 0.628494 5 Xe s 4066 6 -0.458436 5 Xe s 3 -0.287685 5 Xe s 4067 4068 Vector 25 Occ=2.000000D+00 E=-2.700795D-01 Symmetry=b1u 4069 MO Center= 6.9D-20, -6.9D-20, 9.1D-11, r^2= 1.8D+00 4070 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4071 ----- ------------ --------------- ----- ------------ --------------- 4072 18 0.923424 5 Xe pz 15 0.553899 5 Xe pz 4073 21 0.257515 5 Xe pz 12 0.250807 5 Xe pz 4074 4075 Vector 26 Occ=2.000000D+00 E=-2.700685D-01 Symmetry=b3u 4076 MO Center= 8.9D-11, -6.8D-20, 6.6D-20, r^2= 1.8D+00 4077 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4078 ----- ------------ --------------- ----- ------------ --------------- 4079 16 0.923448 5 Xe px 13 0.553908 5 Xe px 4080 19 0.257489 5 Xe px 10 0.250812 5 Xe px 4081 4082 Vector 27 Occ=2.000000D+00 E=-2.700574D-01 Symmetry=b2u 4083 MO Center= 7.4D-20, -8.8D-11, 7.2D-20, r^2= 1.8D+00 4084 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4085 ----- ------------ --------------- ----- ------------ --------------- 4086 17 0.923472 5 Xe py 14 0.553918 5 Xe py 4087 20 0.257463 5 Xe py 11 0.250816 5 Xe py 4088 4089 Vector 28 Occ=0.000000D+00 E= 1.678024D-01 Symmetry=ag 4090 MO Center= -3.6D-09, 3.5D-09, 3.1D-10, r^2= 4.2D+00 4091 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4092 ----- ------------ --------------- ----- ------------ --------------- 4093 6 4.950263 5 Xe s 5 1.737082 5 Xe s 4094 34 -1.230731 5 Xe dxx 37 -1.230806 5 Xe dyy 4095 39 -1.230656 5 Xe dzz 4 0.750543 5 Xe s 4096 28 0.669397 5 Xe dxx 31 0.669372 5 Xe dyy 4097 33 0.669423 5 Xe dzz 3 -0.389360 5 Xe s 4098 4099 Vector 29 Occ=0.000000D+00 E= 1.997845D-01 Symmetry=b1u 4100 MO Center= 1.3D-20, -1.4D-20, -3.0D-10, r^2= 5.0D+00 4101 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4102 ----- ------------ --------------- ----- ------------ --------------- 4103 21 -1.335419 5 Xe pz 18 1.230887 5 Xe pz 4104 15 0.499955 5 Xe pz 12 0.214657 5 Xe pz 4105 4106 Vector 30 Occ=0.000000D+00 E= 1.998155D-01 Symmetry=b3u 4107 MO Center= 3.6D-09, -4.8D-20, 5.8D-20, r^2= 5.0D+00 4108 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4109 ----- ------------ --------------- ----- ------------ --------------- 4110 19 -1.335424 5 Xe px 16 1.230869 5 Xe px 4111 13 0.499944 5 Xe px 10 0.214652 5 Xe px 4112 4113 Vector 31 Occ=0.000000D+00 E= 1.998464D-01 Symmetry=b2u 4114 MO Center= 4.9D-20, -3.5D-09, 5.0D-20, r^2= 5.0D+00 4115 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4116 ----- ------------ --------------- ----- ------------ --------------- 4117 20 -1.335429 5 Xe py 17 1.230851 5 Xe py 4118 14 0.499933 5 Xe py 11 0.214647 5 Xe py 4119 4120 Vector 32 Occ=0.000000D+00 E= 3.046321D-01 Symmetry=ag 4121 MO Center= 3.7D-26, 6.9D-26, -1.6D-26, r^2= 1.9D+00 4122 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4123 ----- ------------ --------------- ----- ------------ --------------- 4124 39 1.013781 5 Xe dzz 34 -0.742043 5 Xe dxx 4125 33 0.347109 5 Xe dzz 37 -0.271482 5 Xe dyy 4126 28 -0.254202 5 Xe dxx 4127 4128 Vector 33 Occ=0.000000D+00 E= 3.046336D-01 Symmetry=b2g 4129 MO Center= 1.1D-35, 1.5D-38, -2.8D-34, r^2= 1.9D+00 4130 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4131 ----- ------------ --------------- ----- ------------ --------------- 4132 36 1.817736 5 Xe dxz 30 0.622514 5 Xe dxz 4133 24 -0.222177 5 Xe dxz 4134 4135 Vector 34 Occ=0.000000D+00 E= 3.046417D-01 Symmetry=b3g 4136 MO Center= 1.2D-36, -4.2D-35, 6.6D-35, r^2= 1.9D+00 4137 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4138 ----- ------------ --------------- ----- ------------ --------------- 4139 38 1.817736 5 Xe dyz 32 0.622514 5 Xe dyz 4140 26 -0.222177 5 Xe dyz 4141 4142 Vector 35 Occ=0.000000D+00 E= 3.046497D-01 Symmetry=b1g 4143 MO Center= 5.9D-35, 1.5D-34, 1.1D-36, r^2= 1.9D+00 4144 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4145 ----- ------------ --------------- ----- ------------ --------------- 4146 35 1.817736 5 Xe dxy 29 0.622513 5 Xe dxy 4147 23 -0.222177 5 Xe dxy 4148 4149 Vector 36 Occ=0.000000D+00 E= 3.046512D-01 Symmetry=ag 4150 MO Center= 1.8D-25, 4.0D-25, -8.6D-27, r^2= 1.9D+00 4151 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4152 ----- ------------ --------------- ----- ------------ --------------- 4153 37 1.013640 5 Xe dyy 34 -0.742132 5 Xe dxx 4154 31 0.347215 5 Xe dyy 39 -0.271764 5 Xe dzz 4155 28 -0.254078 5 Xe dxx 4156 4157 Vector 37 Occ=0.000000D+00 E= 1.146142D+00 Symmetry=ag 4158 MO Center= 8.9D-24, 3.4D-24, -1.0D-25, r^2= 2.8D+00 4159 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4160 ----- ------------ --------------- ----- ------------ --------------- 4161 6 5.822560 5 Xe s 34 -2.746684 5 Xe dxx 4162 37 -2.746690 5 Xe dyy 39 -2.746677 5 Xe dzz 4163 28 1.506485 5 Xe dxx 31 1.506482 5 Xe dyy 4164 33 1.506487 5 Xe dzz 5 -1.349082 5 Xe s 4165 4 1.257443 5 Xe s 2 -0.153670 5 Xe s 4166 4167 4168 center of mass 4169 -------------- 4170 x = 0.00000000 y = 0.00000000 z = 0.00000000 4171 4172 moments of inertia (a.u.) 4173 ------------------ 4174 0.000000000000 0.000000000000 0.000000000000 4175 0.000000000000 0.000000000000 0.000000000000 4176 0.000000000000 0.000000000000 0.000000000000 4177 4178 Multipole analysis of the density 4179 --------------------------------- 4180 4181 L x y z total alpha beta nuclear 4182 - - - - ----- ----- ---- ------- 4183 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 4184 4185 1 1 0 0 0.000000 0.000000 0.000000 0.000000 4186 1 0 1 0 0.000000 0.000000 0.000000 0.000000 4187 1 0 0 1 0.000000 0.000000 0.000000 0.000000 4188 4189 2 2 0 0 -21.030376 -10.515188 -10.515188 0.000000 4190 2 1 1 0 0.000000 0.000000 0.000000 0.000000 4191 2 1 0 1 0.000000 0.000000 0.000000 0.000000 4192 2 0 2 0 -21.030154 -10.515077 -10.515077 0.000000 4193 2 0 1 1 0.000000 0.000000 0.000000 0.000000 4194 2 0 0 2 -21.030599 -10.515299 -10.515299 0.000000 4195 4196 4197 Parallel integral file used 2 records with 0 large values 4198 4199 NWChem TDDFT Module 4200 ------------------- 4201 4202 4203 General Information 4204 ------------------- 4205 No. of orbitals : 78 4206 Alpha orbitals : 39 4207 Beta orbitals : 39 4208 Alpha frozen cores : 0 4209 Beta frozen cores : 0 4210 Alpha frozen virtuals : 0 4211 Beta frozen virtuals : 0 4212 Spin multiplicity : 1 4213 Number of AO functions : 39 4214 Use of symmetry is : off 4215 Symmetry adaption is : on 4216 Schwarz screening : 0.10D-07 4217 4218 XC Information 4219 -------------- 4220 Perdew 1991 Exchange Functional 1.00 4221 4222 TDDFT Information 4223 ----------------- 4224 Calculation type : Tamm-Dancoff TDDFT 4225 Wavefunction type : Restricted singlets & triplets 4226 No. of electrons : 54 4227 Alpha electrons : 27 4228 Beta electrons : 27 4229 No. of roots : 1 4230 Max subspacesize : 4200 4231 Max iterations : 100 4232 Target root : 1 4233 Target symmetry : none 4234 Symmetry restriction : off 4235 Algorithm : Optimal 4236 Davidson threshold : 0.10D-03 4237 4238 Memory Information 4239 ------------------ 4240 Available GA space size is 26212879 doubles 4241 Available MA space size is 26208370 doubles 4242 Length of a trial vector is 324 4243 Algorithm : Incore multiple tensor contraction 4244 Estimated peak GA usage is 4099455 doubles 4245 Estimated peak MA usage is 600 doubles 4246 4247 1 smallest eigenvalue differences (eV) 4248-------------------------------------------------------- 4249 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 4250-------------------------------------------------------- 4251 1 1 27 28 b2u -0.270 0.168 11.915 4252-------------------------------------------------------- 4253 4254 Entering Davidson iterations 4255 Restricted singlet excited states 4256 4257 Iter NTrls NConv DeltaV DeltaE Time 4258 ---- ------ ------ --------- --------- --------- 4259 1 1 0 0.22E-01 0.10+100 3.2 4260 2 2 0 0.12E-01 0.69E-03 3.2 4261 3 3 0 0.12E-03 0.20E-03 3.2 4262 4 4 1 0.16E-05 0.34E-08 3.2 4263 ---- ------ ------ --------- --------- --------- 4264 Convergence criterion met 4265 4266 Ground state ag -7231.233971951850 a.u. 4267 4268 ---------------------------------------------------------------------------- 4269 Root 1 singlet b2u 0.451240078 a.u. 12.2789 eV 4270 ---------------------------------------------------------------------------- 4271 Transition Moments X 0.00000 Y 1.04530 Z 0.00000 4272 Transition Moments XX -0.00001 XY 0.00000 XZ 0.00000 4273 Transition Moments YY -0.00001 YZ 0.00000 ZZ -0.00001 4274 Dipole Oscillator Strength 0.32870 4275 4276 Occ. 27 b2u --- Virt. 28 ag -0.99879 4277 4278 Target root = 1 4279 Target symmetry = none 4280 Ground state energy = -7231.233971951850 4281 Excitation energy = 0.451240077551 4282 Excited state energy = -7230.782731874299 4283 4284 4285 1 smallest eigenvalue differences (eV) 4286-------------------------------------------------------- 4287 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 4288-------------------------------------------------------- 4289 1 1 27 28 b2u -0.270 0.168 11.915 4290-------------------------------------------------------- 4291 4292 Entering Davidson iterations 4293 Restricted triplet excited states 4294 4295 Iter NTrls NConv DeltaV DeltaE Time 4296 ---- ------ ------ --------- --------- --------- 4297 1 1 0 0.16E-01 0.10+100 3.2 4298 2 2 0 0.38E-02 0.74E-03 3.2 4299 3 3 0 0.10E-03 0.40E-04 3.2 4300 4 4 1 0.17E-06 0.72E-08 3.2 4301 ---- ------ ------ --------- --------- --------- 4302 Convergence criterion met 4303 4304 Ground state ag -7231.233971951850 a.u. 4305 4306 ---------------------------------------------------------------------------- 4307 Root 1 triplet b2u 0.423908317 a.u. 11.5351 eV 4308 ---------------------------------------------------------------------------- 4309 Transition Moments Spin forbidden 4310 Oscillator Strength Spin forbidden 4311 4312 Occ. 27 b2u --- Virt. 28 ag 0.99711 4313 4314 Target root = 1 4315 Target symmetry = none 4316 Ground state energy = -7231.233971951850 4317 Excitation energy = 0.423908316582 4318 Excited state energy = -7230.810063635268 4319 4320 4321 Task times cpu: 31.3s wall: 31.3s 4322 4323 4324 NWChem Input Module 4325 ------------------- 4326 4327 4328 4329 NWChem DFT Module 4330 ----------------- 4331 4332 4333 4334 4335 Summary of "ao basis" -> "ao basis" (cartesian) 4336 ------------------------------------------------------------------------------ 4337 Tag Description Shells Functions and Types 4338 ---------------- ------------------------------ ------ --------------------- 4339 Xe user specified 14 39 6s5p3d 4340 4341 4342 Symmetry analysis of basis 4343 -------------------------- 4344 4345 ag 15 4346 au 0 4347 b1g 3 4348 b1u 5 4349 b2g 3 4350 b2u 5 4351 b3g 3 4352 b3u 5 4353 4354 int_init: cando_txs set to always be F 4355 Caching 1-el integrals 4356 4357 General Information 4358 ------------------- 4359 SCF calculation type: DFT 4360 Wavefunction type: closed shell. 4361 No. of atoms : 5 4362 No. of electrons : 54 4363 Alpha electrons : 27 4364 Beta electrons : 27 4365 Charge : 0 4366 Spin multiplicity: 1 4367 Use of symmetry is: off; symmetry adaption is: on 4368 Maximum number of iterations: 30 4369 This is a Direct SCF calculation. 4370 AO basis - number of functions: 39 4371 number of shells: 14 4372 Convergence on energy requested: 1.00D-06 4373 Convergence on density requested: 1.00D-05 4374 Convergence on gradient requested: 5.00D-04 4375 4376 XC Information 4377 -------------- 4378 Hartree-Fock (Exact) Exchange 1.000 4379 LC-BNL 2007 Exchange Functional 1.000 local 4380 4381 Range-Separation Parameters 4382 --------------------------- 4383 Alpha : 0.00 4384 Beta : 1.00 4385 Gamma : 0.50 4386 Short-Range HF : F 4387 4388 Grid Information 4389 ---------------- 4390 Grid used for XC integration: medium 4391 Radial quadrature: Mura-Knowles 4392 Angular quadrature: Lebedev. 4393 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 4394 --- ---------- --------- --------- --------- 4395 bq 0.00 0 0.0 0 4396 Xe 1.40 123 6.0 590 4397 Grid pruning is: on 4398 Number of quadrature shells: 123 4399 Spatial weights used: Erf1 4400 4401 Convergence Information 4402 ----------------------- 4403 Convergence aids based upon iterative change in 4404 total energy or number of iterations. 4405 Levelshifting, if invoked, occurs when the 4406 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 4407 DIIS, if invoked, will attempt to extrapolate 4408 using up to (NFOCK): 10 stored Fock matrices. 4409 4410 Damping( 0%) Levelshifting(0.5) DIIS 4411 --------------- ------------------- --------------- 4412 dE on: start ASAP start 4413 dE off: 2 iters 30 iters 30 iters 4414 4415 4416 Screening Tolerance Information 4417 ------------------------------- 4418 Density screening/tol_rho: 1.00D-10 4419 AO Gaussian exp screening on grid/accAOfunc: 14 4420 CD Gaussian exp screening on grid/accCDfunc: 20 4421 XC Gaussian exp screening on grid/accXCfunc: 20 4422 Schwarz screening/accCoul: 1.00D-08 4423 4424 4425 Superposition of Atomic Density Guess 4426 ------------------------------------- 4427 4428 Sum of atomic energies: -7231.25406038 4429 4430 Non-variational initial energy 4431 ------------------------------ 4432 4433 Total energy = -7231.254059 4434 1-e energy = -9930.471514 4435 2-e energy = 2699.217456 4436 HOMO = -0.458175 4437 LUMO = 0.296206 4438 4439 4440 Symmetry analysis of molecular orbitals - initial 4441 ------------------------------------------------- 4442 4443 Numbering of irreducible representations: 4444 4445 1 ag 2 au 3 b1g 4 b1u 5 b2g 4446 6 b2u 7 b3g 8 b3u 4447 4448 Orbital symmetries: 4449 4450 1 ag 2 ag 3 b1u 4 b3u 5 b2u 4451 6 ag 7 b1u 8 b3u 9 b2u 10 ag 4452 11 b2g 12 b3g 13 b1g 14 ag 15 ag 4453 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 4454 21 b3g 22 b1g 23 ag 24 ag 25 b1u 4455 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 4456 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 4457 36 ag 37 ag 4458 4459 Time after variat. SCF: 247.4 4460 Time prior to 1st pass: 247.4 4461 4462 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 4463 Record size in doubles = 12289 No. of grid_pts per rec = 3070 4464 Max. records in memory = 27 Max. recs in file = ********* 4465 4466 4467 !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated 4468 4469 Symmetry fudging 4470 4471 Memory utilization after 1st SCF pass: 4472 Heap Space remaining (MW): 12.77 12774738 4473 Stack Space remaining (MW): 13.11 13106872 4474 4475 convergence iter energy DeltaE RMS-Dens Diis-err time 4476 ---------------- ----- ----------------- --------- --------- --------- ------ 4477 d= 0,ls=0.0,diis 1 -7223.4263420212 -7.22D+03 1.62D-02 1.40D+01 248.7 4478 4479 !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated 4480 4481 Symmetry fudging 4482 d= 0,ls=0.0,diis 2 -7223.4379913200 -1.16D-02 1.98D-03 3.70D-03 249.9 4483 4484 !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated 4485 4486 Symmetry fudging 4487 d= 0,ls=0.0,diis 3 -7223.4380130886 -2.18D-05 1.68D-04 1.02D-05 251.1 4488 4489 !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated 4490 4491 Symmetry fudging 4492 d= 0,ls=0.0,diis 4 -7223.4380138786 -7.90D-07 4.18D-05 6.09D-07 252.3 4493 4494 !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated 4495 4496 Symmetry fudging 4497 d= 0,ls=0.0,diis 5 -7223.4380139249 -4.63D-08 4.50D-06 1.79D-09 253.5 4498 4499 4500 Total DFT energy = -7223.438013924887 4501 One electron energy = -9929.791572191712 4502 Coulomb energy = 2877.307688458573 4503 Exchange-Corr. energy = -170.954130191748 4504 Nuclear repulsion energy = 0.000000000000 4505 4506 Numeric. integr. density = 54.000000165984 4507 4508 Total iterative time = 6.1s 4509 4510 4511 4512 Occupations of the irreducible representations 4513 ---------------------------------------------- 4514 4515 irrep alpha beta 4516 -------- -------- -------- 4517 ag 9.0 9.0 4518 au 0.0 0.0 4519 b1g 2.0 2.0 4520 b1u 4.0 4.0 4521 b2g 2.0 2.0 4522 b2u 4.0 4.0 4523 b3g 2.0 2.0 4524 b3u 4.0 4.0 4525 4526 4527 DFT Final Molecular Orbital Analysis 4528 ------------------------------------ 4529 4530 Vector 17 Occ=2.000000D+00 E=-5.306043D+00 Symmetry=b3u 4531 MO Center= -1.0D-12, 2.0D-24, -2.4D-24, r^2= 1.9D-01 4532 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4533 ----- ------------ --------------- ----- ------------ --------------- 4534 13 1.185922 5 Xe px 10 0.732362 5 Xe px 4535 7 -0.215261 5 Xe px 4536 4537 Vector 18 Occ=2.000000D+00 E=-5.306041D+00 Symmetry=b2u 4538 MO Center= -1.8D-24, 9.2D-13, -1.8D-24, r^2= 1.9D-01 4539 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4540 ----- ------------ --------------- ----- ------------ --------------- 4541 14 1.185922 5 Xe py 11 0.732362 5 Xe py 4542 8 -0.215261 5 Xe py 4543 4544 Vector 19 Occ=2.000000D+00 E=-2.491245D+00 Symmetry=ag 4545 MO Center= 1.1D-28, -6.8D-29, -2.0D-28, r^2= 2.5D-01 4546 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4547 ----- ------------ --------------- ----- ------------ --------------- 4548 33 1.039558 5 Xe dzz 28 -0.761012 5 Xe dxx 4549 27 -0.417669 5 Xe dzz 22 0.305756 5 Xe dxx 4550 31 -0.278546 5 Xe dyy 4551 4552 Vector 20 Occ=2.000000D+00 E=-2.491244D+00 Symmetry=b2g 4553 MO Center= -5.0D-25, -4.1D-37, -4.3D-25, r^2= 2.5D-01 4554 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4555 ----- ------------ --------------- ----- ------------ --------------- 4556 30 1.864085 5 Xe dxz 24 -0.748944 5 Xe dxz 4557 4558 Vector 21 Occ=2.000000D+00 E=-2.491243D+00 Symmetry=b3g 4559 MO Center= 3.1D-37, 4.5D-25, -4.0D-25, r^2= 2.5D-01 4560 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4561 ----- ------------ --------------- ----- ------------ --------------- 4562 32 1.864086 5 Xe dyz 26 -0.748944 5 Xe dyz 4563 4564 Vector 22 Occ=2.000000D+00 E=-2.491241D+00 Symmetry=b1g 4565 MO Center= -3.8D-25, 3.7D-25, 3.4D-37, r^2= 2.5D-01 4566 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4567 ----- ------------ --------------- ----- ------------ --------------- 4568 29 1.864086 5 Xe dxy 23 -0.748944 5 Xe dxy 4569 4570 Vector 23 Occ=2.000000D+00 E=-2.491241D+00 Symmetry=ag 4571 MO Center= 8.8D-29, 5.6D-29, 5.6D-29, r^2= 2.5D-01 4572 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4573 ----- ------------ --------------- ----- ------------ --------------- 4574 31 1.039559 5 Xe dyy 28 -0.761008 5 Xe dxx 4575 25 -0.417670 5 Xe dyy 22 0.305754 5 Xe dxx 4576 33 -0.278552 5 Xe dzz 4577 4578 Vector 24 Occ=2.000000D+00 E=-8.744773D-01 Symmetry=ag 4579 MO Center= 3.2D-09, -2.7D-09, 3.1D-09, r^2= 1.2D+00 4580 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4581 ----- ------------ --------------- ----- ------------ --------------- 4582 5 0.657904 5 Xe s 4 0.602663 5 Xe s 4583 6 -0.535980 5 Xe s 3 -0.282342 5 Xe s 4584 4585 Vector 25 Occ=2.000000D+00 E=-4.340499D-01 Symmetry=b1u 4586 MO Center= 1.7D-19, -1.4D-19, -3.2D-09, r^2= 1.7D+00 4587 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4588 ----- ------------ --------------- ----- ------------ --------------- 4589 18 0.941132 5 Xe pz 15 0.564476 5 Xe pz 4590 12 0.256294 5 Xe pz 21 0.238172 5 Xe pz 4591 4592 Vector 26 Occ=2.000000D+00 E=-4.340400D-01 Symmetry=b3u 4593 MO Center= -3.2D-09, -1.3D-19, 1.7D-19, r^2= 1.7D+00 4594 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4595 ----- ------------ --------------- ----- ------------ --------------- 4596 16 0.941154 5 Xe px 13 0.564484 5 Xe px 4597 10 0.256297 5 Xe px 19 0.238148 5 Xe px 4598 4599 Vector 27 Occ=2.000000D+00 E=-4.340301D-01 Symmetry=b2u 4600 MO Center= 1.1D-19, 2.8D-09, 1.2D-19, r^2= 1.7D+00 4601 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4602 ----- ------------ --------------- ----- ------------ --------------- 4603 17 0.941175 5 Xe py 14 0.564493 5 Xe py 4604 11 0.256301 5 Xe py 20 0.238124 5 Xe py 4605 4606 Vector 28 Occ=0.000000D+00 E= 2.863989D-01 Symmetry=ag 4607 MO Center= 2.2D-10, -2.4D-10, 3.3D-10, r^2= 4.2D+00 4608 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4609 ----- ------------ --------------- ----- ------------ --------------- 4610 6 5.096320 5 Xe s 5 1.705489 5 Xe s 4611 34 -1.306151 5 Xe dxx 37 -1.306211 5 Xe dyy 4612 39 -1.306091 5 Xe dzz 4 0.823468 5 Xe s 4613 28 0.722809 5 Xe dxx 31 0.722789 5 Xe dyy 4614 33 0.722830 5 Xe dzz 3 -0.395934 5 Xe s 4615 4616 Vector 29 Occ=0.000000D+00 E= 3.194847D-01 Symmetry=b1u 4617 MO Center= -1.3D-20, 1.1D-20, -2.7D-10, r^2= 5.0D+00 4618 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4619 ----- ------------ --------------- ----- ------------ --------------- 4620 21 -1.339005 5 Xe pz 18 1.217402 5 Xe pz 4621 15 0.493526 5 Xe pz 12 0.212258 5 Xe pz 4622 4623 Vector 30 Occ=0.000000D+00 E= 3.195152D-01 Symmetry=b3u 4624 MO Center= -1.6D-10, 9.7D-21, -1.3D-20, r^2= 5.0D+00 4625 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4626 ----- ------------ --------------- ----- ------------ --------------- 4627 19 -1.339009 5 Xe px 16 1.217386 5 Xe px 4628 13 0.493516 5 Xe px 10 0.212254 5 Xe px 4629 4630 Vector 31 Occ=0.000000D+00 E= 3.195458D-01 Symmetry=b2u 4631 MO Center= -8.7D-21, 1.8D-10, -9.6D-21, r^2= 5.0D+00 4632 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4633 ----- ------------ --------------- ----- ------------ --------------- 4634 20 -1.339013 5 Xe py 17 1.217369 5 Xe py 4635 14 0.493506 5 Xe py 11 0.212249 5 Xe py 4636 4637 Vector 32 Occ=0.000000D+00 E= 4.567711D-01 Symmetry=ag 4638 MO Center= -4.5D-27, -7.0D-26, -2.7D-25, r^2= 1.9D+00 4639 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4640 ----- ------------ --------------- ----- ------------ --------------- 4641 39 1.013736 5 Xe dzz 34 -0.742000 5 Xe dxx 4642 33 0.349954 5 Xe dzz 37 -0.271515 5 Xe dyy 4643 28 -0.256264 5 Xe dxx 4644 4645 Vector 33 Occ=0.000000D+00 E= 4.567725D-01 Symmetry=b2g 4646 MO Center= -3.2D-35, 6.4D-39, 3.4D-36, r^2= 1.9D+00 4647 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4648 ----- ------------ --------------- ----- ------------ --------------- 4649 36 1.817660 5 Xe dxz 30 0.627599 5 Xe dxz 4650 24 -0.224559 5 Xe dxz 4651 4652 Vector 34 Occ=0.000000D+00 E= 4.567805D-01 Symmetry=b3g 4653 MO Center= 1.7D-39, 4.4D-35, -5.1D-35, r^2= 1.9D+00 4654 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4655 ----- ------------ --------------- ----- ------------ --------------- 4656 38 1.817660 5 Xe dyz 32 0.627599 5 Xe dyz 4657 26 -0.224559 5 Xe dyz 4658 4659 Vector 35 Occ=0.000000D+00 E= 4.567885D-01 Symmetry=b1g 4660 MO Center= -6.3D-35, 1.8D-35, 1.3D-39, r^2= 1.9D+00 4661 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4662 ----- ------------ --------------- ----- ------------ --------------- 4663 35 1.817660 5 Xe dxy 29 0.627598 5 Xe dxy 4664 23 -0.224559 5 Xe dxy 4665 4666 Vector 36 Occ=0.000000D+00 E= 4.567900D-01 Symmetry=ag 4667 MO Center= 2.2D-25, -1.3D-25, -8.8D-26, r^2= 1.9D+00 4668 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4669 ----- ------------ --------------- ----- ------------ --------------- 4670 37 1.013601 5 Xe dyy 34 -0.742114 5 Xe dxx 4671 31 0.350042 5 Xe dyy 39 -0.271708 5 Xe dzz 4672 28 -0.256168 5 Xe dxx 4673 4674 Vector 37 Occ=0.000000D+00 E= 1.324027D+00 Symmetry=ag 4675 MO Center= 1.0D-25, -1.1D-24, 2.1D-24, r^2= 2.7D+00 4676 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4677 ----- ------------ --------------- ----- ------------ --------------- 4678 6 5.722733 5 Xe s 34 -2.732115 5 Xe dxx 4679 37 -2.732120 5 Xe dyy 39 -2.732109 5 Xe dzz 4680 28 1.552288 5 Xe dxx 31 1.552286 5 Xe dyy 4681 33 1.552290 5 Xe dzz 5 -1.445193 5 Xe s 4682 4 1.348294 5 Xe s 2 -0.152835 5 Xe s 4683 4684 4685 center of mass 4686 -------------- 4687 x = 0.00000000 y = 0.00000000 z = 0.00000000 4688 4689 moments of inertia (a.u.) 4690 ------------------ 4691 0.000000000000 0.000000000000 0.000000000000 4692 0.000000000000 0.000000000000 0.000000000000 4693 0.000000000000 0.000000000000 0.000000000000 4694 4695 Multipole analysis of the density 4696 --------------------------------- 4697 4698 L x y z total alpha beta nuclear 4699 - - - - ----- ----- ---- ------- 4700 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 4701 4702 1 1 0 0 0.000000 0.000000 0.000000 0.000000 4703 1 0 1 0 0.000000 0.000000 0.000000 0.000000 4704 1 0 0 1 0.000000 0.000000 0.000000 0.000000 4705 4706 2 2 0 0 -20.842492 -10.421246 -10.421246 0.000000 4707 2 1 1 0 0.000000 0.000000 0.000000 0.000000 4708 2 1 0 1 0.000000 0.000000 0.000000 0.000000 4709 2 0 2 0 -20.842293 -10.421146 -10.421146 0.000000 4710 2 0 1 1 0.000000 0.000000 0.000000 0.000000 4711 2 0 0 2 -20.842691 -10.421346 -10.421346 0.000000 4712 4713 int_init: cando_txs set to always be F 4714 NWChem TDDFT Module 4715 ------------------- 4716 4717 4718 General Information 4719 ------------------- 4720 No. of orbitals : 78 4721 Alpha orbitals : 39 4722 Beta orbitals : 39 4723 Alpha frozen cores : 0 4724 Beta frozen cores : 0 4725 Alpha frozen virtuals : 0 4726 Beta frozen virtuals : 0 4727 Spin multiplicity : 1 4728 Number of AO functions : 39 4729 Use of symmetry is : off 4730 Symmetry adaption is : on 4731 Schwarz screening : 0.10D-07 4732 4733 XC Information 4734 -------------- 4735 Hartree-Fock (Exact) Exchange 1.00 4736 LC-BNL 2007 Exchange Functional 1.00 local 4737 4738 TDDFT Information 4739 ----------------- 4740 Calculation type : Tamm-Dancoff TDDFT 4741 Wavefunction type : Restricted singlets & triplets 4742 No. of electrons : 54 4743 Alpha electrons : 27 4744 Beta electrons : 27 4745 No. of roots : 1 4746 Max subspacesize : 4200 4747 Max iterations : 100 4748 Target root : 1 4749 Target symmetry : none 4750 Symmetry restriction : off 4751 Algorithm : Optimal 4752 Davidson threshold : 0.10D-03 4753 4754 Memory Information 4755 ------------------ 4756 Available GA space size is 26212879 doubles 4757 Available MA space size is 26213720 doubles 4758 Length of a trial vector is 324 4759 Algorithm : Incore multiple tensor contraction 4760 Estimated peak GA usage is 4099455 doubles 4761 Estimated peak MA usage is 600 doubles 4762 4763 1 smallest eigenvalue differences (eV) 4764-------------------------------------------------------- 4765 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 4766-------------------------------------------------------- 4767 1 1 27 28 b2u -0.434 0.286 19.604 4768-------------------------------------------------------- 4769 4770 Entering Davidson iterations 4771 Restricted singlet excited states 4772 4773 Iter NTrls NConv DeltaV DeltaE Time 4774 ---- ------ ------ --------- --------- --------- 4775 1 1 0 0.35E-01 0.10+100 3.0 4776 2 2 0 0.40E-02 0.14E-02 3.0 4777 3 3 0 0.83E-03 0.22E-04 3.0 4778 4 4 0 0.13E-03 0.65E-06 3.0 4779 5 5 1 0.45E-05 0.22E-08 3.0 4780 ---- ------ ------ --------- --------- --------- 4781 Convergence criterion met 4782 4783 Ground state ag -7223.438013924887 a.u. 4784 4785 ---------------------------------------------------------------------------- 4786 Root 1 singlet b2u 0.484802389 a.u. 13.1921 eV 4787 ---------------------------------------------------------------------------- 4788 Transition Moments X 0.00000 Y -1.04411 Z 0.00000 4789 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 4790 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 4791 Dipole Oscillator Strength 0.35234 4792 4793 Occ. 27 b2u --- Virt. 28 ag 0.99902 4794 4795 Target root = 1 4796 Target symmetry = none 4797 Ground state energy = -7223.438013924887 4798 Excitation energy = 0.484802389427 4799 Excited state energy = -7222.953211535460 4800 4801 4802 1 smallest eigenvalue differences (eV) 4803-------------------------------------------------------- 4804 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 4805-------------------------------------------------------- 4806 1 1 27 28 b2u -0.434 0.286 19.604 4807-------------------------------------------------------- 4808 4809 Entering Davidson iterations 4810 Restricted triplet excited states 4811 4812 Iter NTrls NConv DeltaV DeltaE Time 4813 ---- ------ ------ --------- --------- --------- 4814 1 1 0 0.59E-01 0.10+100 3.0 4815 2 2 0 0.80E-02 0.50E-02 3.0 4816 3 3 0 0.73E-02 0.17E-03 3.0 4817 4 4 0 0.43E-02 0.11E-03 3.0 4818 5 5 0 0.15E-03 0.56E-05 3.0 4819 6 6 1 0.56E-05 0.76E-08 3.0 4820 ---- ------ ------ --------- --------- --------- 4821 Convergence criterion met 4822 4823 Ground state ag -7223.438013924887 a.u. 4824 4825 ---------------------------------------------------------------------------- 4826 Root 1 triplet b2u 0.455109594 a.u. 12.3842 eV 4827 ---------------------------------------------------------------------------- 4828 Transition Moments Spin forbidden 4829 Oscillator Strength Spin forbidden 4830 4831 Occ. 24 ag --- Virt. 31 b2u -0.07596 4832 Occ. 27 b2u --- Virt. 28 ag -0.99314 4833 4834 Target root = 1 4835 Target symmetry = none 4836 Ground state energy = -7223.438013924887 4837 Excitation energy = 0.455109594207 4838 Excited state energy = -7222.982904330680 4839 4840 4841 Task times cpu: 39.8s wall: 39.8s 4842 4843 4844 NWChem Input Module 4845 ------------------- 4846 4847 4848 4849 NWChem DFT Module 4850 ----------------- 4851 4852 4853 4854 4855 Summary of "ao basis" -> "ao basis" (cartesian) 4856 ------------------------------------------------------------------------------ 4857 Tag Description Shells Functions and Types 4858 ---------------- ------------------------------ ------ --------------------- 4859 Xe user specified 14 39 6s5p3d 4860 4861 4862 Symmetry analysis of basis 4863 -------------------------- 4864 4865 ag 15 4866 au 0 4867 b1g 3 4868 b1u 5 4869 b2g 3 4870 b2u 5 4871 b3g 3 4872 b3u 5 4873 4874 int_init: cando_txs set to always be F 4875 Caching 1-el integrals 4876 4877 General Information 4878 ------------------- 4879 SCF calculation type: DFT 4880 Wavefunction type: closed shell. 4881 No. of atoms : 5 4882 No. of electrons : 54 4883 Alpha electrons : 27 4884 Beta electrons : 27 4885 Charge : 0 4886 Spin multiplicity: 1 4887 Use of symmetry is: off; symmetry adaption is: on 4888 Maximum number of iterations: 30 4889 This is a Direct SCF calculation. 4890 AO basis - number of functions: 39 4891 number of shells: 14 4892 Convergence on energy requested: 1.00D-06 4893 Convergence on density requested: 1.00D-05 4894 Convergence on gradient requested: 5.00D-04 4895 4896 XC Information 4897 -------------- 4898 Hartree-Fock (Exact) Exchange 1.000 4899 CAM-Becke88 Exchange Functional 1.000 4900 4901 Range-Separation Parameters 4902 --------------------------- 4903 Alpha : 0.19 4904 Beta : 0.46 4905 Gamma : 0.33 4906 Short-Range HF : F 4907 4908 Grid Information 4909 ---------------- 4910 Grid used for XC integration: medium 4911 Radial quadrature: Mura-Knowles 4912 Angular quadrature: Lebedev. 4913 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 4914 --- ---------- --------- --------- --------- 4915 bq 0.00 0 0.0 0 4916 Xe 1.40 123 6.0 590 4917 Grid pruning is: on 4918 Number of quadrature shells: 123 4919 Spatial weights used: Erf1 4920 4921 Convergence Information 4922 ----------------------- 4923 Convergence aids based upon iterative change in 4924 total energy or number of iterations. 4925 Levelshifting, if invoked, occurs when the 4926 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 4927 DIIS, if invoked, will attempt to extrapolate 4928 using up to (NFOCK): 10 stored Fock matrices. 4929 4930 Damping( 0%) Levelshifting(0.5) DIIS 4931 --------------- ------------------- --------------- 4932 dE on: start ASAP start 4933 dE off: 2 iters 30 iters 30 iters 4934 4935 4936 Screening Tolerance Information 4937 ------------------------------- 4938 Density screening/tol_rho: 1.00D-10 4939 AO Gaussian exp screening on grid/accAOfunc: 14 4940 CD Gaussian exp screening on grid/accCDfunc: 20 4941 XC Gaussian exp screening on grid/accXCfunc: 20 4942 Schwarz screening/accCoul: 1.00D-08 4943 4944 4945 Superposition of Atomic Density Guess 4946 ------------------------------------- 4947 4948 Sum of atomic energies: -7231.25406038 4949 4950 Non-variational initial energy 4951 ------------------------------ 4952 4953 Total energy = -7231.254059 4954 1-e energy = -9930.471514 4955 2-e energy = 2699.217456 4956 HOMO = -0.458175 4957 LUMO = 0.296206 4958 4959 4960 Symmetry analysis of molecular orbitals - initial 4961 ------------------------------------------------- 4962 4963 Numbering of irreducible representations: 4964 4965 1 ag 2 au 3 b1g 4 b1u 5 b2g 4966 6 b2u 7 b3g 8 b3u 4967 4968 Orbital symmetries: 4969 4970 1 ag 2 ag 3 b1u 4 b3u 5 b2u 4971 6 ag 7 b1u 8 b3u 9 b2u 10 ag 4972 11 b2g 12 b3g 13 b1g 14 ag 15 ag 4973 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 4974 21 b3g 22 b1g 23 ag 24 ag 25 b1u 4975 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 4976 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 4977 36 ag 37 ag 4978 4979 Time after variat. SCF: 287.2 4980 Time prior to 1st pass: 287.2 4981 4982 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 4983 Record size in doubles = 12289 No. of grid_pts per rec = 3070 4984 Max. records in memory = 27 Max. recs in file = ********* 4985 4986 4987 !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated 4988 4989 Symmetry fudging 4990 4991 Memory utilization after 1st SCF pass: 4992 Heap Space remaining (MW): 12.77 12774738 4993 Stack Space remaining (MW): 13.11 13106872 4994 4995 convergence iter energy DeltaE RMS-Dens Diis-err time 4996 ---------------- ----- ----------------- --------- --------- --------- ------ 4997 d= 0,ls=0.0,diis 1 -7231.0630514959 -7.23D+03 9.94D-03 2.47D+00 288.6 4998 4999 !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated 5000 5001 Symmetry fudging 5002 d= 0,ls=0.0,diis 2 -7231.0669438055 -3.89D-03 1.00D-03 6.31D-04 290.1 5003 5004 !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated 5005 5006 Symmetry fudging 5007 d= 0,ls=0.0,diis 3 -7231.0669572901 -1.35D-05 8.85D-05 2.20D-06 291.5 5008 5009 !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated 5010 5011 Symmetry fudging 5012 d= 0,ls=0.0,diis 4 -7231.0669575600 -2.70D-07 2.62D-05 2.22D-07 292.9 5013 5014 !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated 5015 5016 Symmetry fudging 5017 d= 0,ls=0.0,diis 5 -7231.0669575834 -2.34D-08 4.52D-06 5.65D-09 294.3 5018 5019 5020 Total DFT energy = -7231.066957583400 5021 One electron energy = -9930.273439977049 5022 Coulomb energy = 2877.835357883775 5023 Exchange-Corr. energy = -178.628875490127 5024 Nuclear repulsion energy = 0.000000000000 5025 5026 Numeric. integr. density = 54.000000168443 5027 5028 Total iterative time = 7.1s 5029 5030 5031 5032 Occupations of the irreducible representations 5033 ---------------------------------------------- 5034 5035 irrep alpha beta 5036 -------- -------- -------- 5037 ag 9.0 9.0 5038 au 0.0 0.0 5039 b1g 2.0 2.0 5040 b1u 4.0 4.0 5041 b2g 2.0 2.0 5042 b2u 4.0 4.0 5043 b3g 2.0 2.0 5044 b3u 4.0 4.0 5045 5046 5047 DFT Final Molecular Orbital Analysis 5048 ------------------------------------ 5049 5050 Vector 17 Occ=2.000000D+00 E=-5.313051D+00 Symmetry=b3u 5051 MO Center= -2.7D-10, 1.1D-19, -1.2D-19, r^2= 1.9D-01 5052 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5053 ----- ------------ --------------- ----- ------------ --------------- 5054 13 1.188457 5 Xe px 10 0.731454 5 Xe px 5055 7 -0.214556 5 Xe px 5056 5057 Vector 18 Occ=2.000000D+00 E=-5.313049D+00 Symmetry=b2u 5058 MO Center= -9.3D-20, 2.4D-10, -9.3D-20, r^2= 1.9D-01 5059 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5060 ----- ------------ --------------- ----- ------------ --------------- 5061 14 1.188457 5 Xe py 11 0.731455 5 Xe py 5062 8 -0.214556 5 Xe py 5063 5064 Vector 19 Occ=2.000000D+00 E=-2.433471D+00 Symmetry=ag 5065 MO Center= -3.9D-25, 1.4D-25, 5.6D-25, r^2= 2.5D-01 5066 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5067 ----- ------------ --------------- ----- ------------ --------------- 5068 33 1.040544 5 Xe dzz 28 -0.761732 5 Xe dxx 5069 27 -0.416737 5 Xe dzz 22 0.305073 5 Xe dxx 5070 31 -0.278811 5 Xe dyy 5071 5072 Vector 20 Occ=2.000000D+00 E=-2.433471D+00 Symmetry=b2g 5073 MO Center= -9.6D-21, -1.1D-30, -9.2D-21, r^2= 2.5D-01 5074 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5075 ----- ------------ --------------- ----- ------------ --------------- 5076 30 1.865853 5 Xe dxz 24 -0.747273 5 Xe dxz 5077 5078 Vector 21 Occ=2.000000D+00 E=-2.433470D+00 Symmetry=b3g 5079 MO Center= 9.6D-31, 8.2D-21, -7.3D-21, r^2= 2.5D-01 5080 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5081 ----- ------------ --------------- ----- ------------ --------------- 5082 32 1.865854 5 Xe dyz 26 -0.747273 5 Xe dyz 5083 5084 Vector 22 Occ=2.000000D+00 E=-2.433468D+00 Symmetry=b1g 5085 MO Center= -7.3D-21, 7.8D-21, 1.0D-30, r^2= 2.5D-01 5086 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5087 ----- ------------ --------------- ----- ------------ --------------- 5088 29 1.865854 5 Xe dxy 23 -0.747273 5 Xe dxy 5089 5090 Vector 23 Occ=2.000000D+00 E=-2.433468D+00 Symmetry=ag 5091 MO Center= 2.0D-25, 2.4D-25, 7.3D-26, r^2= 2.5D-01 5092 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5093 ----- ------------ --------------- ----- ------------ --------------- 5094 31 1.040545 5 Xe dyy 28 -0.761731 5 Xe dxx 5095 25 -0.416738 5 Xe dyy 22 0.305072 5 Xe dxx 5096 33 -0.278815 5 Xe dzz 5097 5098 Vector 24 Occ=2.000000D+00 E=-7.739114D-01 Symmetry=ag 5099 MO Center= 1.4D-26, -2.2D-26, 2.2D-26, r^2= 1.2D+00 5100 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5101 ----- ------------ --------------- ----- ------------ --------------- 5102 5 0.676313 5 Xe s 4 0.598647 5 Xe s 5103 6 -0.504949 5 Xe s 3 -0.280920 5 Xe s 5104 5105 Vector 25 Occ=2.000000D+00 E=-3.681109D-01 Symmetry=b1u 5106 MO Center= 2.0D-20, -1.9D-20, -8.1D-12, r^2= 1.8D+00 5107 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5108 ----- ------------ --------------- ----- ------------ --------------- 5109 18 0.931448 5 Xe pz 15 0.557096 5 Xe pz 5110 12 0.251867 5 Xe pz 21 0.248785 5 Xe pz 5111 5112 Vector 26 Occ=2.000000D+00 E=-3.681005D-01 Symmetry=b3u 5113 MO Center= -7.7D-12, -1.9D-20, 1.9D-20, r^2= 1.8D+00 5114 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5115 ----- ------------ --------------- ----- ------------ --------------- 5116 16 0.931471 5 Xe px 13 0.557105 5 Xe px 5117 10 0.251870 5 Xe px 19 0.248760 5 Xe px 5118 5119 Vector 27 Occ=2.000000D+00 E=-3.680901D-01 Symmetry=b2u 5120 MO Center= 2.0D-20, 8.1D-12, 1.9D-20, r^2= 1.8D+00 5121 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5122 ----- ------------ --------------- ----- ------------ --------------- 5123 17 0.931494 5 Xe py 14 0.557114 5 Xe py 5124 11 0.251874 5 Xe py 20 0.248735 5 Xe py 5125 5126 Vector 28 Occ=0.000000D+00 E= 2.413153D-01 Symmetry=ag 5127 MO Center= 7.8D-27, -1.4D-25, 1.2D-25, r^2= 4.2D+00 5128 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5129 ----- ------------ --------------- ----- ------------ --------------- 5130 6 5.031054 5 Xe s 5 1.726697 5 Xe s 5131 34 -1.271902 5 Xe dxx 37 -1.271968 5 Xe dyy 5132 39 -1.271836 5 Xe dzz 4 0.774823 5 Xe s 5133 28 0.690805 5 Xe dxx 31 0.690783 5 Xe dyy 5134 33 0.690828 5 Xe dzz 3 -0.391444 5 Xe s 5135 5136 Vector 29 Occ=0.000000D+00 E= 2.783865D-01 Symmetry=b1u 5137 MO Center= 3.0D-21, -2.9D-21, 3.8D-12, r^2= 5.0D+00 5138 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5139 ----- ------------ --------------- ----- ------------ --------------- 5140 21 -1.337074 5 Xe pz 18 1.224830 5 Xe pz 5141 15 0.496044 5 Xe pz 12 0.212587 5 Xe pz 5142 5143 Vector 30 Occ=0.000000D+00 E= 2.784174D-01 Symmetry=b3u 5144 MO Center= 3.6D-12, -2.8D-21, 2.8D-21, r^2= 5.0D+00 5145 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5146 ----- ------------ --------------- ----- ------------ --------------- 5147 19 -1.337078 5 Xe px 16 1.224812 5 Xe px 5148 13 0.496034 5 Xe px 10 0.212582 5 Xe px 5149 5150 Vector 31 Occ=0.000000D+00 E= 2.784483D-01 Symmetry=b2u 5151 MO Center= 3.6D-21, -4.6D-12, 3.5D-21, r^2= 5.0D+00 5152 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5153 ----- ------------ --------------- ----- ------------ --------------- 5154 20 -1.337083 5 Xe py 17 1.224795 5 Xe py 5155 14 0.496023 5 Xe py 11 0.212577 5 Xe py 5156 5157 Vector 32 Occ=0.000000D+00 E= 3.968890D-01 Symmetry=ag 5158 MO Center= -6.7D-28, -5.4D-27, -1.1D-26, r^2= 1.9D+00 5159 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5160 ----- ------------ --------------- ----- ------------ --------------- 5161 39 1.013778 5 Xe dzz 34 -0.742040 5 Xe dxx 5162 33 0.347104 5 Xe dzz 37 -0.271504 5 Xe dyy 5163 28 -0.254187 5 Xe dxx 5164 5165 Vector 33 Occ=0.000000D+00 E= 3.968904D-01 Symmetry=b2g 5166 MO Center= -8.6D-38, -1.7D-38, 2.9D-36, r^2= 1.9D+00 5167 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5168 ----- ------------ --------------- ----- ------------ --------------- 5169 36 1.817737 5 Xe dxz 30 0.622496 5 Xe dxz 5170 24 -0.221863 5 Xe dxz 5171 5172 Vector 34 Occ=0.000000D+00 E= 3.968985D-01 Symmetry=b3g 5173 MO Center= 1.8D-38, 2.6D-35, -2.4D-35, r^2= 1.9D+00 5174 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5175 ----- ------------ --------------- ----- ------------ --------------- 5176 38 1.817737 5 Xe dyz 32 0.622496 5 Xe dyz 5177 26 -0.221863 5 Xe dyz 5178 5179 Vector 35 Occ=0.000000D+00 E= 3.969065D-01 Symmetry=b1g 5180 MO Center= -1.4D-35, 1.9D-35, -2.5D-40, r^2= 1.9D+00 5181 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5182 ----- ------------ --------------- ----- ------------ --------------- 5183 35 1.817737 5 Xe dxy 29 0.622495 5 Xe dxy 5184 23 -0.221863 5 Xe dxy 5185 5186 Vector 36 Occ=0.000000D+00 E= 3.969080D-01 Symmetry=ag 5187 MO Center= -9.3D-28, -3.5D-27, -1.9D-27, r^2= 1.9D+00 5188 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5189 ----- ------------ --------------- ----- ------------ --------------- 5190 37 1.013644 5 Xe dyy 34 -0.742136 5 Xe dxx 5191 31 0.347199 5 Xe dyy 39 -0.271742 5 Xe dzz 5192 28 -0.254078 5 Xe dxx 5193 5194 Vector 37 Occ=0.000000D+00 E= 1.259188D+00 Symmetry=ag 5195 MO Center= 4.0D-27, 1.5D-25, -2.0D-26, r^2= 2.7D+00 5196 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5197 ----- ------------ --------------- ----- ------------ --------------- 5198 6 5.772492 5 Xe s 34 -2.743072 5 Xe dxx 5199 37 -2.743077 5 Xe dyy 39 -2.743066 5 Xe dzz 5200 28 1.549207 5 Xe dxx 31 1.549205 5 Xe dyy 5201 33 1.549209 5 Xe dzz 5 -1.417413 5 Xe s 5202 4 1.340376 5 Xe s 2 -0.152208 5 Xe s 5203 5204 5205 center of mass 5206 -------------- 5207 x = 0.00000000 y = 0.00000000 z = 0.00000000 5208 5209 moments of inertia (a.u.) 5210 ------------------ 5211 0.000000000000 0.000000000000 0.000000000000 5212 0.000000000000 0.000000000000 0.000000000000 5213 0.000000000000 0.000000000000 0.000000000000 5214 5215 Multipole analysis of the density 5216 --------------------------------- 5217 5218 L x y z total alpha beta nuclear 5219 - - - - ----- ----- ---- ------- 5220 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 5221 5222 1 1 0 0 0.000000 0.000000 0.000000 0.000000 5223 1 0 1 0 0.000000 0.000000 0.000000 0.000000 5224 1 0 0 1 0.000000 0.000000 0.000000 0.000000 5225 5226 2 2 0 0 -20.955682 -10.477841 -10.477841 0.000000 5227 2 1 1 0 0.000000 0.000000 0.000000 0.000000 5228 2 1 0 1 0.000000 0.000000 0.000000 0.000000 5229 2 0 2 0 -20.955472 -10.477736 -10.477736 0.000000 5230 2 0 1 1 0.000000 0.000000 0.000000 0.000000 5231 2 0 0 2 -20.955892 -10.477946 -10.477946 0.000000 5232 5233 int_init: cando_txs set to always be F 5234 NWChem TDDFT Module 5235 ------------------- 5236 5237 5238 General Information 5239 ------------------- 5240 No. of orbitals : 78 5241 Alpha orbitals : 39 5242 Beta orbitals : 39 5243 Alpha frozen cores : 0 5244 Beta frozen cores : 0 5245 Alpha frozen virtuals : 0 5246 Beta frozen virtuals : 0 5247 Spin multiplicity : 1 5248 Number of AO functions : 39 5249 Use of symmetry is : off 5250 Symmetry adaption is : on 5251 Schwarz screening : 0.10D-07 5252 5253 XC Information 5254 -------------- 5255 Hartree-Fock (Exact) Exchange 1.00 5256 CAM-Becke88 Exchange Functional 1.00 5257 5258 TDDFT Information 5259 ----------------- 5260 Calculation type : Tamm-Dancoff TDDFT 5261 Wavefunction type : Restricted singlets & triplets 5262 No. of electrons : 54 5263 Alpha electrons : 27 5264 Beta electrons : 27 5265 No. of roots : 1 5266 Max subspacesize : 4200 5267 Max iterations : 100 5268 Target root : 1 5269 Target symmetry : none 5270 Symmetry restriction : off 5271 Algorithm : Optimal 5272 Davidson threshold : 0.10D-03 5273 5274 Memory Information 5275 ------------------ 5276 Available GA space size is 26212879 doubles 5277 Available MA space size is 26213720 doubles 5278 Length of a trial vector is 324 5279 Algorithm : Incore multiple tensor contraction 5280 Estimated peak GA usage is 4099455 doubles 5281 Estimated peak MA usage is 600 doubles 5282 5283 1 smallest eigenvalue differences (eV) 5284-------------------------------------------------------- 5285 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 5286-------------------------------------------------------- 5287 1 1 27 28 b2u -0.368 0.241 16.583 5288-------------------------------------------------------- 5289 5290 Entering Davidson iterations 5291 Restricted singlet excited states 5292 5293 Iter NTrls NConv DeltaV DeltaE Time 5294 ---- ------ ------ --------- --------- --------- 5295 1 1 0 0.20E-01 0.10+100 3.3 5296 2 2 0 0.52E-02 0.45E-03 3.3 5297 3 3 0 0.49E-03 0.17E-04 3.3 5298 4 4 1 0.39E-04 0.40E-07 3.3 5299 ---- ------ ------ --------- --------- --------- 5300 Convergence criterion met 5301 5302 Ground state ag -7231.066957583400 a.u. 5303 5304 ---------------------------------------------------------------------------- 5305 Root 1 singlet b2u 0.468155519 a.u. 12.7392 eV 5306 ---------------------------------------------------------------------------- 5307 Transition Moments X 0.00000 Y -1.04285 Z 0.00000 5308 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 5309 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 5310 Dipole Oscillator Strength 0.33942 5311 5312 Occ. 27 b2u --- Virt. 28 ag 0.99955 5313 5314 Target root = 1 5315 Target symmetry = none 5316 Ground state energy = -7231.066957583400 5317 Excitation energy = 0.468155518980 5318 Excited state energy = -7230.598802064420 5319 5320 5321 1 smallest eigenvalue differences (eV) 5322-------------------------------------------------------- 5323 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 5324-------------------------------------------------------- 5325 1 1 27 28 b2u -0.368 0.241 16.583 5326-------------------------------------------------------- 5327 5328 Entering Davidson iterations 5329 Restricted triplet excited states 5330 5331 Iter NTrls NConv DeltaV DeltaE Time 5332 ---- ------ ------ --------- --------- --------- 5333 1 1 0 0.39E-01 0.10+100 3.3 5334 2 2 0 0.53E-02 0.25E-02 3.3 5335 3 3 0 0.50E-02 0.12E-03 3.3 5336 4 4 0 0.11E-02 0.30E-04 3.3 5337 5 5 1 0.23E-04 0.26E-06 3.3 5338 ---- ------ ------ --------- --------- --------- 5339 Convergence criterion met 5340 5341 Ground state ag -7231.066957583400 a.u. 5342 5343 ---------------------------------------------------------------------------- 5344 Root 1 triplet b2u 0.439453392 a.u. 11.9581 eV 5345 ---------------------------------------------------------------------------- 5346 Transition Moments Spin forbidden 5347 Oscillator Strength Spin forbidden 5348 5349 Occ. 24 ag --- Virt. 31 b2u 0.05639 5350 Occ. 27 b2u --- Virt. 28 ag 0.99596 5351 5352 Target root = 1 5353 Target symmetry = none 5354 Ground state energy = -7231.066957583400 5355 Excitation energy = 0.439453391888 5356 Excited state energy = -7230.627504191511 5357 5358 5359 Task times cpu: 37.7s wall: 37.8s 5360 5361 5362 NWChem Input Module 5363 ------------------- 5364 5365 5366 5367 NWChem DFT Module 5368 ----------------- 5369 5370 5371 5372 5373 Summary of "ao basis" -> "ao basis" (cartesian) 5374 ------------------------------------------------------------------------------ 5375 Tag Description Shells Functions and Types 5376 ---------------- ------------------------------ ------ --------------------- 5377 Xe user specified 14 39 6s5p3d 5378 5379 5380 Symmetry analysis of basis 5381 -------------------------- 5382 5383 ag 15 5384 au 0 5385 b1g 3 5386 b1u 5 5387 b2g 3 5388 b2u 5 5389 b3g 3 5390 b3u 5 5391 5392 int_init: cando_txs set to always be F 5393 Caching 1-el integrals 5394 5395 General Information 5396 ------------------- 5397 SCF calculation type: DFT 5398 Wavefunction type: closed shell. 5399 No. of atoms : 5 5400 No. of electrons : 54 5401 Alpha electrons : 27 5402 Beta electrons : 27 5403 Charge : 0 5404 Spin multiplicity: 1 5405 Use of symmetry is: off; symmetry adaption is: on 5406 Maximum number of iterations: 30 5407 This is a Direct SCF calculation. 5408 AO basis - number of functions: 39 5409 number of shells: 14 5410 Convergence on energy requested: 1.00D-06 5411 Convergence on density requested: 1.00D-05 5412 Convergence on gradient requested: 5.00D-04 5413 5414 XC Information 5415 -------------- 5416 Hartree-Fock (Exact) Exchange 1.000 5417 CAM-LSD Exchange Functional 1.000 local 5418 5419 Range-Separation Parameters 5420 --------------------------- 5421 Alpha : 0.50 5422 Beta : 0.50 5423 Gamma : 0.30 5424 Short-Range HF : F 5425 5426 Grid Information 5427 ---------------- 5428 Grid used for XC integration: medium 5429 Radial quadrature: Mura-Knowles 5430 Angular quadrature: Lebedev. 5431 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 5432 --- ---------- --------- --------- --------- 5433 bq 0.00 0 0.0 0 5434 Xe 1.40 123 6.0 590 5435 Grid pruning is: on 5436 Number of quadrature shells: 123 5437 Spatial weights used: Erf1 5438 5439 Convergence Information 5440 ----------------------- 5441 Convergence aids based upon iterative change in 5442 total energy or number of iterations. 5443 Levelshifting, if invoked, occurs when the 5444 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 5445 DIIS, if invoked, will attempt to extrapolate 5446 using up to (NFOCK): 10 stored Fock matrices. 5447 5448 Damping( 0%) Levelshifting(0.5) DIIS 5449 --------------- ------------------- --------------- 5450 dE on: start ASAP start 5451 dE off: 2 iters 30 iters 30 iters 5452 5453 5454 Screening Tolerance Information 5455 ------------------------------- 5456 Density screening/tol_rho: 1.00D-10 5457 AO Gaussian exp screening on grid/accAOfunc: 14 5458 CD Gaussian exp screening on grid/accCDfunc: 20 5459 XC Gaussian exp screening on grid/accXCfunc: 20 5460 Schwarz screening/accCoul: 1.00D-08 5461 5462 5463 Superposition of Atomic Density Guess 5464 ------------------------------------- 5465 5466 Sum of atomic energies: -7231.25406038 5467 5468 Non-variational initial energy 5469 ------------------------------ 5470 5471 Total energy = -7231.254059 5472 1-e energy = -9930.471514 5473 2-e energy = 2699.217456 5474 HOMO = -0.458175 5475 LUMO = 0.296206 5476 5477 5478 Symmetry analysis of molecular orbitals - initial 5479 ------------------------------------------------- 5480 5481 Numbering of irreducible representations: 5482 5483 1 ag 2 au 3 b1g 4 b1u 5 b2g 5484 6 b2u 7 b3g 8 b3u 5485 5486 Orbital symmetries: 5487 5488 1 ag 2 ag 3 b1u 4 b3u 5 b2u 5489 6 ag 7 b1u 8 b3u 9 b2u 10 ag 5490 11 b2g 12 b3g 13 b1g 14 ag 15 ag 5491 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 5492 21 b3g 22 b1g 23 ag 24 ag 25 b1u 5493 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 5494 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 5495 36 ag 37 ag 5496 5497 Time after variat. SCF: 325.0 5498 Time prior to 1st pass: 325.0 5499 5500 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 5501 Record size in doubles = 12289 No. of grid_pts per rec = 3070 5502 Max. records in memory = 27 Max. recs in file = ********* 5503 5504 5505 !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated 5506 5507 Symmetry fudging 5508 5509 Memory utilization after 1st SCF pass: 5510 Heap Space remaining (MW): 12.77 12774738 5511 Stack Space remaining (MW): 13.11 13106872 5512 5513 convergence iter energy DeltaE RMS-Dens Diis-err time 5514 ---------------- ----- ----------------- --------- --------- --------- ------ 5515 d= 0,ls=0.0,diis 1 -7227.1992563817 -7.23D+03 7.63D-03 3.51D+00 326.2 5516 5517 !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated 5518 5519 Symmetry fudging 5520 d= 0,ls=0.0,diis 2 -7227.2020642524 -2.81D-03 8.40D-04 3.15D-04 327.4 5521 5522 !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated 5523 5524 Symmetry fudging 5525 d= 0,ls=0.0,diis 3 -7227.2020722881 -8.04D-06 9.22D-05 3.18D-06 328.6 5526 5527 !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated 5528 5529 Symmetry fudging 5530 d= 0,ls=0.0,diis 4 -7227.2020726422 -3.54D-07 2.21D-05 2.14D-07 329.8 5531 5532 !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated 5533 5534 Symmetry fudging 5535 d= 0,ls=0.0,diis 5 -7227.2020726610 -1.88D-08 2.47D-06 1.33D-09 331.0 5536 5537 5538 Total DFT energy = -7227.202072660989 5539 One electron energy = -9930.192513491982 5540 Coulomb energy = 2877.752228354583 5541 Exchange-Corr. energy = -174.761787523589 5542 Nuclear repulsion energy = 0.000000000000 5543 5544 Numeric. integr. density = 54.000000167164 5545 5546 Total iterative time = 6.0s 5547 5548 5549 5550 Occupations of the irreducible representations 5551 ---------------------------------------------- 5552 5553 irrep alpha beta 5554 -------- -------- -------- 5555 ag 9.0 9.0 5556 au 0.0 0.0 5557 b1g 2.0 2.0 5558 b1u 4.0 4.0 5559 b2g 2.0 2.0 5560 b2u 4.0 4.0 5561 b3g 2.0 2.0 5562 b3u 4.0 4.0 5563 5564 5565 DFT Final Molecular Orbital Analysis 5566 ------------------------------------ 5567 5568 Vector 17 Occ=2.000000D+00 E=-5.604141D+00 Symmetry=b3u 5569 MO Center= 4.3D-14, 3.2D-25, -3.8D-25, r^2= 1.9D-01 5570 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5571 ----- ------------ --------------- ----- ------------ --------------- 5572 13 1.188659 5 Xe px 10 0.730898 5 Xe px 5573 7 -0.214397 5 Xe px 5574 5575 Vector 18 Occ=2.000000D+00 E=-5.604139D+00 Symmetry=b2u 5576 MO Center= -2.9D-25, -3.9D-14, -3.1D-25, r^2= 1.9D-01 5577 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5578 ----- ------------ --------------- ----- ------------ --------------- 5579 14 1.188659 5 Xe py 11 0.730898 5 Xe py 5580 8 -0.214397 5 Xe py 5581 5582 Vector 19 Occ=2.000000D+00 E=-2.593556D+00 Symmetry=ag 5583 MO Center= -1.7D-18, 2.1D-19, -3.5D-18, r^2= 2.5D-01 5584 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5585 ----- ------------ --------------- ----- ------------ --------------- 5586 33 1.040671 5 Xe dzz 28 -0.761824 5 Xe dxx 5587 27 -0.416039 5 Xe dzz 22 0.304562 5 Xe dxx 5588 31 -0.278847 5 Xe dyy 5589 5590 Vector 20 Occ=2.000000D+00 E=-2.593555D+00 Symmetry=b2g 5591 MO Center= -6.4D-18, -4.9D-30, -6.4D-18, r^2= 2.5D-01 5592 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5593 ----- ------------ --------------- ----- ------------ --------------- 5594 30 1.866080 5 Xe dxz 24 -0.746021 5 Xe dxz 5595 5596 Vector 21 Occ=2.000000D+00 E=-2.593554D+00 Symmetry=b3g 5597 MO Center= 4.4D-30, 5.4D-18, -5.4D-18, r^2= 2.5D-01 5598 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5599 ----- ------------ --------------- ----- ------------ --------------- 5600 32 1.866080 5 Xe dyz 26 -0.746021 5 Xe dyz 5601 5602 Vector 22 Occ=2.000000D+00 E=-2.593553D+00 Symmetry=b1g 5603 MO Center= -5.4D-18, 5.4D-18, 4.1D-30, r^2= 2.5D-01 5604 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5605 ----- ------------ --------------- ----- ------------ --------------- 5606 29 1.866080 5 Xe dxy 23 -0.746021 5 Xe dxy 5607 5608 Vector 23 Occ=2.000000D+00 E=-2.593552D+00 Symmetry=ag 5609 MO Center= -2.3D-18, 2.9D-18, -4.1D-19, r^2= 2.5D-01 5610 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5611 ----- ------------ --------------- ----- ------------ --------------- 5612 31 1.040671 5 Xe dyy 28 -0.761824 5 Xe dxx 5613 25 -0.416039 5 Xe dyy 22 0.304562 5 Xe dxx 5614 33 -0.278847 5 Xe dzz 5615 5616 Vector 24 Occ=2.000000D+00 E=-8.731016D-01 Symmetry=ag 5617 MO Center= 1.5D-09, -1.3D-09, 1.5D-09, r^2= 1.2D+00 5618 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5619 ----- ------------ --------------- ----- ------------ --------------- 5620 5 0.676399 5 Xe s 4 0.561013 5 Xe s 5621 6 -0.518099 5 Xe s 3 -0.278298 5 Xe s 5622 5623 Vector 25 Occ=2.000000D+00 E=-4.291623D-01 Symmetry=b1u 5624 MO Center= 9.5D-20, -7.8D-20, -1.6D-09, r^2= 1.8D+00 5625 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5626 ----- ------------ --------------- ----- ------------ --------------- 5627 18 0.933465 5 Xe pz 15 0.557763 5 Xe pz 5628 12 0.251799 5 Xe pz 21 0.246583 5 Xe pz 5629 5630 Vector 26 Occ=2.000000D+00 E=-4.291523D-01 Symmetry=b3u 5631 MO Center= -1.6D-09, -7.5D-20, 9.5D-20, r^2= 1.8D+00 5632 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5633 ----- ------------ --------------- ----- ------------ --------------- 5634 16 0.933486 5 Xe px 13 0.557772 5 Xe px 5635 10 0.251802 5 Xe px 19 0.246559 5 Xe px 5636 5637 Vector 27 Occ=2.000000D+00 E=-4.291423D-01 Symmetry=b2u 5638 MO Center= 6.4D-20, 1.3D-09, 6.7D-20, r^2= 1.8D+00 5639 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5640 ----- ------------ --------------- ----- ------------ --------------- 5641 17 0.933508 5 Xe py 14 0.557781 5 Xe py 5642 11 0.251806 5 Xe py 20 0.246536 5 Xe py 5643 5644 Vector 28 Occ=0.000000D+00 E= 2.823288D-01 Symmetry=ag 5645 MO Center= 4.4D-11, -8.8D-11, 1.6D-10, r^2= 4.2D+00 5646 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5647 ----- ------------ --------------- ----- ------------ --------------- 5648 6 5.106254 5 Xe s 5 1.715541 5 Xe s 5649 34 -1.308428 5 Xe dxx 37 -1.308488 5 Xe dyy 5650 39 -1.308368 5 Xe dzz 4 0.782879 5 Xe s 5651 28 0.705125 5 Xe dxx 31 0.705105 5 Xe dyy 5652 33 0.705146 5 Xe dzz 3 -0.391710 5 Xe s 5653 5654 Vector 29 Occ=0.000000D+00 E= 3.202004D-01 Symmetry=b1u 5655 MO Center= -7.9D-21, 6.5D-21, -1.4D-10, r^2= 5.0D+00 5656 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5657 ----- ------------ --------------- ----- ------------ --------------- 5658 21 -1.337482 5 Xe pz 18 1.223296 5 Xe pz 5659 15 0.494890 5 Xe pz 12 0.211755 5 Xe pz 5660 5661 Vector 30 Occ=0.000000D+00 E= 3.202309D-01 Symmetry=b3u 5662 MO Center= -1.5D-11, 6.3D-21, -8.1D-21, r^2= 5.0D+00 5663 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5664 ----- ------------ --------------- ----- ------------ --------------- 5665 19 -1.337486 5 Xe px 16 1.223280 5 Xe px 5666 13 0.494880 5 Xe px 10 0.211751 5 Xe px 5667 5668 Vector 31 Occ=0.000000D+00 E= 3.202613D-01 Symmetry=b2u 5669 MO Center= -5.8D-21, 6.2D-11, -6.0D-21, r^2= 5.0D+00 5670 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5671 ----- ------------ --------------- ----- ------------ --------------- 5672 20 -1.337490 5 Xe py 17 1.223263 5 Xe py 5673 14 0.494870 5 Xe py 11 0.211746 5 Xe py 5674 5675 Vector 32 Occ=0.000000D+00 E= 4.525842D-01 Symmetry=ag 5676 MO Center= 4.2D-19, -5.3D-20, 9.0D-19, r^2= 1.9D+00 5677 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5678 ----- ------------ --------------- ----- ------------ --------------- 5679 39 1.013784 5 Xe dzz 34 -0.742035 5 Xe dxx 5680 33 0.346782 5 Xe dzz 37 -0.271528 5 Xe dyy 5681 28 -0.253941 5 Xe dxx 5682 5683 Vector 33 Occ=0.000000D+00 E= 4.525857D-01 Symmetry=b2g 5684 MO Center= 1.6D-18, -3.4D-29, 1.6D-18, r^2= 1.9D+00 5685 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5686 ----- ------------ --------------- ----- ------------ --------------- 5687 36 1.817746 5 Xe dxz 30 0.621910 5 Xe dxz 5688 24 -0.221270 5 Xe dxz 5689 5690 Vector 34 Occ=0.000000D+00 E= 4.525937D-01 Symmetry=b3g 5691 MO Center= 2.9D-29, -1.4D-18, 1.4D-18, r^2= 1.9D+00 5692 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5693 ----- ------------ --------------- ----- ------------ --------------- 5694 38 1.817746 5 Xe dyz 32 0.621910 5 Xe dyz 5695 26 -0.221270 5 Xe dyz 5696 5697 Vector 35 Occ=0.000000D+00 E= 4.526017D-01 Symmetry=b1g 5698 MO Center= 1.4D-18, -1.4D-18, 2.7D-29, r^2= 1.9D+00 5699 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5700 ----- ------------ --------------- ----- ------------ --------------- 5701 35 1.817746 5 Xe dxy 29 0.621910 5 Xe dxy 5702 23 -0.221270 5 Xe dxy 5703 5704 Vector 36 Occ=0.000000D+00 E= 4.526032D-01 Symmetry=ag 5705 MO Center= 5.8D-19, -7.5D-19, 1.1D-19, r^2= 1.9D+00 5706 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5707 ----- ------------ --------------- ----- ------------ --------------- 5708 37 1.013649 5 Xe dyy 34 -0.742149 5 Xe dxx 5709 31 0.346869 5 Xe dyy 39 -0.271721 5 Xe dzz 5710 28 -0.253846 5 Xe dxx 5711 5712 Vector 37 Occ=0.000000D+00 E= 1.335586D+00 Symmetry=ag 5713 MO Center= 1.3D-19, -1.2D-19, 1.3D-19, r^2= 2.7D+00 5714 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5715 ----- ------------ --------------- ----- ------------ --------------- 5716 6 5.731074 5 Xe s 34 -2.743366 5 Xe dxx 5717 37 -2.743372 5 Xe dyy 39 -2.743360 5 Xe dzz 5718 28 1.603546 5 Xe dxx 31 1.603544 5 Xe dyy 5719 33 1.603548 5 Xe dzz 5 -1.491410 5 Xe s 5720 4 1.444553 5 Xe s 2 -0.150145 5 Xe s 5721 5722 5723 center of mass 5724 -------------- 5725 x = 0.00000000 y = 0.00000000 z = 0.00000000 5726 5727 moments of inertia (a.u.) 5728 ------------------ 5729 0.000000000000 0.000000000000 0.000000000000 5730 0.000000000000 0.000000000000 0.000000000000 5731 0.000000000000 0.000000000000 0.000000000000 5732 5733 Multipole analysis of the density 5734 --------------------------------- 5735 5736 L x y z total alpha beta nuclear 5737 - - - - ----- ----- ---- ------- 5738 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 5739 5740 1 1 0 0 0.000000 0.000000 0.000000 0.000000 5741 1 0 1 0 0.000000 0.000000 0.000000 0.000000 5742 1 0 0 1 0.000000 0.000000 0.000000 0.000000 5743 5744 2 2 0 0 -20.949021 -10.474511 -10.474511 0.000000 5745 2 1 1 0 0.000000 0.000000 0.000000 0.000000 5746 2 1 0 1 0.000000 0.000000 0.000000 0.000000 5747 2 0 2 0 -20.948819 -10.474410 -10.474410 0.000000 5748 2 0 1 1 0.000000 0.000000 0.000000 0.000000 5749 2 0 0 2 -20.949223 -10.474612 -10.474612 0.000000 5750 5751 int_init: cando_txs set to always be F 5752 NWChem TDDFT Module 5753 ------------------- 5754 5755 5756 General Information 5757 ------------------- 5758 No. of orbitals : 78 5759 Alpha orbitals : 39 5760 Beta orbitals : 39 5761 Alpha frozen cores : 0 5762 Beta frozen cores : 0 5763 Alpha frozen virtuals : 0 5764 Beta frozen virtuals : 0 5765 Spin multiplicity : 1 5766 Number of AO functions : 39 5767 Use of symmetry is : off 5768 Symmetry adaption is : on 5769 Schwarz screening : 0.10D-07 5770 5771 XC Information 5772 -------------- 5773 Hartree-Fock (Exact) Exchange 1.00 5774 CAM-LSD Exchange Functional 1.00 local 5775 5776 TDDFT Information 5777 ----------------- 5778 Calculation type : Tamm-Dancoff TDDFT 5779 Wavefunction type : Restricted singlets & triplets 5780 No. of electrons : 54 5781 Alpha electrons : 27 5782 Beta electrons : 27 5783 No. of roots : 1 5784 Max subspacesize : 4200 5785 Max iterations : 100 5786 Target root : 1 5787 Target symmetry : none 5788 Symmetry restriction : off 5789 Algorithm : Optimal 5790 Davidson threshold : 0.10D-03 5791 5792 Memory Information 5793 ------------------ 5794 Available GA space size is 26212879 doubles 5795 Available MA space size is 26213720 doubles 5796 Length of a trial vector is 324 5797 Algorithm : Incore multiple tensor contraction 5798 Estimated peak GA usage is 4099455 doubles 5799 Estimated peak MA usage is 600 doubles 5800 5801 1 smallest eigenvalue differences (eV) 5802-------------------------------------------------------- 5803 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 5804-------------------------------------------------------- 5805 1 1 27 28 b2u -0.429 0.282 19.360 5806-------------------------------------------------------- 5807 5808 Entering Davidson iterations 5809 Restricted singlet excited states 5810 5811 Iter NTrls NConv DeltaV DeltaE Time 5812 ---- ------ ------ --------- --------- --------- 5813 1 1 0 0.36E-01 0.10+100 3.0 5814 2 2 0 0.42E-02 0.14E-02 3.0 5815 3 3 0 0.79E-03 0.25E-04 3.0 5816 4 4 0 0.15E-03 0.53E-06 3.0 5817 5 5 1 0.48E-05 0.26E-08 3.0 5818 ---- ------ ------ --------- --------- --------- 5819 Convergence criterion met 5820 5821 Ground state ag -7227.202072660989 a.u. 5822 5823 ---------------------------------------------------------------------------- 5824 Root 1 singlet b2u 0.483914597 a.u. 13.1680 eV 5825 ---------------------------------------------------------------------------- 5826 Transition Moments X 0.00000 Y -1.04567 Z 0.00000 5827 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 5828 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 5829 Dipole Oscillator Strength 0.35275 5830 5831 Occ. 27 b2u --- Virt. 28 ag 0.99897 5832 5833 Target root = 1 5834 Target symmetry = none 5835 Ground state energy = -7227.202072660989 5836 Excitation energy = 0.483914597067 5837 Excited state energy = -7226.718158063923 5838 5839 5840 1 smallest eigenvalue differences (eV) 5841-------------------------------------------------------- 5842 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 5843-------------------------------------------------------- 5844 1 1 27 28 b2u -0.429 0.282 19.360 5845-------------------------------------------------------- 5846 5847 Entering Davidson iterations 5848 Restricted triplet excited states 5849 5850 Iter NTrls NConv DeltaV DeltaE Time 5851 ---- ------ ------ --------- --------- --------- 5852 1 1 0 0.58E-01 0.10+100 3.0 5853 2 2 0 0.70E-02 0.47E-02 3.0 5854 3 3 0 0.48E-02 0.96E-04 3.0 5855 4 4 0 0.38E-02 0.57E-04 3.0 5856 5 5 0 0.15E-03 0.35E-05 3.0 5857 6 6 1 0.84E-05 0.44E-08 3.0 5858 ---- ------ ------ --------- --------- --------- 5859 Convergence criterion met 5860 5861 Ground state ag -7227.202072660989 a.u. 5862 5863 ---------------------------------------------------------------------------- 5864 Root 1 triplet b2u 0.454424805 a.u. 12.3655 eV 5865 ---------------------------------------------------------------------------- 5866 Transition Moments Spin forbidden 5867 Oscillator Strength Spin forbidden 5868 5869 Occ. 24 ag --- Virt. 31 b2u -0.07424 5870 Occ. 27 b2u --- Virt. 28 ag -0.99471 5871 5872 Target root = 1 5873 Target symmetry = none 5874 Ground state energy = -7227.202072660989 5875 Excitation energy = 0.454424804651 5876 Excited state energy = -7226.747647856339 5877 5878 5879 Task times cpu: 40.0s wall: 40.0s 5880 5881 5882 NWChem Input Module 5883 ------------------- 5884 5885 5886 5887 NWChem DFT Module 5888 ----------------- 5889 5890 5891 5892 5893 Summary of "ao basis" -> "ao basis" (cartesian) 5894 ------------------------------------------------------------------------------ 5895 Tag Description Shells Functions and Types 5896 ---------------- ------------------------------ ------ --------------------- 5897 Xe user specified 14 39 6s5p3d 5898 5899 5900 Symmetry analysis of basis 5901 -------------------------- 5902 5903 ag 15 5904 au 0 5905 b1g 3 5906 b1u 5 5907 b2g 3 5908 b2u 5 5909 b3g 3 5910 b3u 5 5911 5912 Caching 1-el integrals 5913 5914 General Information 5915 ------------------- 5916 SCF calculation type: DFT 5917 Wavefunction type: closed shell. 5918 No. of atoms : 5 5919 No. of electrons : 54 5920 Alpha electrons : 27 5921 Beta electrons : 27 5922 Charge : 0 5923 Spin multiplicity: 1 5924 Use of symmetry is: off; symmetry adaption is: on 5925 Maximum number of iterations: 30 5926 AO basis - number of functions: 39 5927 number of shells: 14 5928 Convergence on energy requested: 1.00D-06 5929 Convergence on density requested: 1.00D-05 5930 Convergence on gradient requested: 5.00D-04 5931 5932 XC Information 5933 -------------- 5934 Gill 1996 Exchange Functional 1.000 5935 5936 Grid Information 5937 ---------------- 5938 Grid used for XC integration: medium 5939 Radial quadrature: Mura-Knowles 5940 Angular quadrature: Lebedev. 5941 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 5942 --- ---------- --------- --------- --------- 5943 bq 0.00 0 0.0 0 5944 Xe 1.40 123 6.0 590 5945 Grid pruning is: on 5946 Number of quadrature shells: 123 5947 Spatial weights used: Erf1 5948 5949 Convergence Information 5950 ----------------------- 5951 Convergence aids based upon iterative change in 5952 total energy or number of iterations. 5953 Levelshifting, if invoked, occurs when the 5954 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 5955 DIIS, if invoked, will attempt to extrapolate 5956 using up to (NFOCK): 10 stored Fock matrices. 5957 5958 Damping( 0%) Levelshifting(0.5) DIIS 5959 --------------- ------------------- --------------- 5960 dE on: start ASAP start 5961 dE off: 2 iters 30 iters 30 iters 5962 5963 5964 Screening Tolerance Information 5965 ------------------------------- 5966 Density screening/tol_rho: 1.00D-10 5967 AO Gaussian exp screening on grid/accAOfunc: 14 5968 CD Gaussian exp screening on grid/accCDfunc: 20 5969 XC Gaussian exp screening on grid/accXCfunc: 20 5970 Schwarz screening/accCoul: 1.00D-08 5971 5972 5973 Superposition of Atomic Density Guess 5974 ------------------------------------- 5975 5976 Sum of atomic energies: -7231.25406038 5977 5978 Non-variational initial energy 5979 ------------------------------ 5980 5981 Total energy = -7231.254059 5982 1-e energy = -9930.471514 5983 2-e energy = 2699.217456 5984 HOMO = -0.458175 5985 LUMO = 0.296206 5986 5987 5988 Symmetry analysis of molecular orbitals - initial 5989 ------------------------------------------------- 5990 5991 Numbering of irreducible representations: 5992 5993 1 ag 2 au 3 b1g 4 b1u 5 b2g 5994 6 b2u 7 b3g 8 b3u 5995 5996 Orbital symmetries: 5997 5998 1 ag 2 ag 3 b1u 4 b3u 5 b2u 5999 6 ag 7 b1u 8 b3u 9 b2u 10 ag 6000 11 b2g 12 b3g 13 b1g 14 ag 15 ag 6001 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 6002 21 b3g 22 b1g 23 ag 24 ag 25 b1u 6003 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 6004 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 6005 36 ag 37 ag 6006 6007 Time after variat. SCF: 366.2 6008 Time prior to 1st pass: 366.2 6009 6010 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 6011 Record size in doubles = 12289 No. of grid_pts per rec = 3070 6012 Max. records in memory = 27 Max. recs in file = ********* 6013 6014 6015 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 6016 6017 Symmetry fudging 6018 6019 Memory utilization after 1st SCF pass: 6020 Heap Space remaining (MW): 12.77 12769388 6021 Stack Space remaining (MW): 13.11 13106872 6022 6023 convergence iter energy DeltaE RMS-Dens Diis-err time 6024 ---------------- ----- ----------------- --------- --------- --------- ------ 6025 d= 0,ls=0.0,diis 1 -7231.8734218884 -7.23D+03 1.45D-02 4.13D+00 368.0 6026 6027 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 6028 6029 Symmetry fudging 6030 d= 0,ls=0.0,diis 2 -7231.8801145396 -6.69D-03 2.01D-03 1.44D-03 369.8 6031 6032 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 6033 6034 Symmetry fudging 6035 d= 0,ls=0.0,diis 3 -7231.8802133138 -9.88D-05 1.02D-03 2.22D-04 371.7 6036 6037 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 6038 6039 Symmetry fudging 6040 d= 0,ls=0.0,diis 4 -7231.8802493519 -3.60D-05 1.83D-04 1.25D-05 373.5 6041 6042 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 6043 6044 Symmetry fudging 6045 d= 0,ls=0.0,diis 5 -7231.8802510781 -1.73D-06 6.23D-06 7.95D-09 375.3 6046 6047 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 6048 6049 Symmetry fudging 6050 d= 0,ls=0.0,diis 6 -7231.8802510800 -1.87D-09 1.63D-07 1.27D-11 377.1 6051 6052 6053 Total DFT energy = -7231.880251079987 6054 One electron energy = -9930.652296894590 6055 Coulomb energy = 2878.217273369636 6056 Exchange-Corr. energy = -179.445227555033 6057 Nuclear repulsion energy = 0.000000000000 6058 6059 Numeric. integr. density = 54.000000168319 6060 6061 Total iterative time = 10.9s 6062 6063 6064 6065 Occupations of the irreducible representations 6066 ---------------------------------------------- 6067 6068 irrep alpha beta 6069 -------- -------- -------- 6070 ag 9.0 9.0 6071 au 0.0 0.0 6072 b1g 2.0 2.0 6073 b1u 4.0 4.0 6074 b2g 2.0 2.0 6075 b2u 4.0 4.0 6076 b3g 2.0 2.0 6077 b3u 4.0 4.0 6078 6079 6080 DFT Final Molecular Orbital Analysis 6081 ------------------------------------ 6082 6083 Vector 17 Occ=2.000000D+00 E=-5.042034D+00 Symmetry=b3u 6084 MO Center= 2.5D-13, 1.1D-23, -1.3D-23, r^2= 1.9D-01 6085 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6086 ----- ------------ --------------- ----- ------------ --------------- 6087 13 1.188333 5 Xe px 10 0.732106 5 Xe px 6088 7 -0.214812 5 Xe px 6089 6090 Vector 18 Occ=2.000000D+00 E=-5.042032D+00 Symmetry=b2u 6091 MO Center= -1.0D-23, -2.3D-13, -1.1D-23, r^2= 1.9D-01 6092 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6093 ----- ------------ --------------- ----- ------------ --------------- 6094 14 1.188333 5 Xe py 11 0.732106 5 Xe py 6095 8 -0.214812 5 Xe py 6096 6097 Vector 19 Occ=2.000000D+00 E=-2.252708D+00 Symmetry=ag 6098 MO Center= -7.0D-28, 3.3D-28, 1.3D-27, r^2= 2.5D-01 6099 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6100 ----- ------------ --------------- ----- ------------ --------------- 6101 33 1.040572 5 Xe dzz 28 -0.761727 5 Xe dxx 6102 27 -0.417295 5 Xe dzz 22 0.305472 5 Xe dxx 6103 31 -0.278844 5 Xe dyy 6104 6105 Vector 20 Occ=2.000000D+00 E=-2.252708D+00 Symmetry=b2g 6106 MO Center= -1.8D-23, -1.0D-35, -1.6D-23, r^2= 2.5D-01 6107 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6108 ----- ------------ --------------- ----- ------------ --------------- 6109 30 1.865889 5 Xe dxz 24 -0.748269 5 Xe dxz 6110 6111 Vector 21 Occ=2.000000D+00 E=-2.252706D+00 Symmetry=b3g 6112 MO Center= 8.7D-36, 1.6D-23, -1.4D-23, r^2= 2.5D-01 6113 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6114 ----- ------------ --------------- ----- ------------ --------------- 6115 32 1.865889 5 Xe dyz 26 -0.748269 5 Xe dyz 6116 6117 Vector 22 Occ=2.000000D+00 E=-2.252705D+00 Symmetry=b1g 6118 MO Center= -1.4D-23, 1.4D-23, 8.2D-36, r^2= 2.5D-01 6119 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6120 ----- ------------ --------------- ----- ------------ --------------- 6121 29 1.865889 5 Xe dxy 23 -0.748269 5 Xe dxy 6122 6123 Vector 23 Occ=2.000000D+00 E=-2.252704D+00 Symmetry=ag 6124 MO Center= 2.7D-28, 5.0D-28, 9.8D-29, r^2= 2.5D-01 6125 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6126 ----- ------------ --------------- ----- ------------ --------------- 6127 31 1.040557 5 Xe dyy 28 -0.761765 5 Xe dxx 6128 25 -0.417290 5 Xe dyy 22 0.305487 5 Xe dxx 6129 33 -0.278793 5 Xe dzz 6130 6131 Vector 24 Occ=2.000000D+00 E=-6.286386D-01 Symmetry=ag 6132 MO Center= -9.4D-11, 1.0D-10, -9.8D-11, r^2= 1.2D+00 6133 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6134 ----- ------------ --------------- ----- ------------ --------------- 6135 5 0.691602 5 Xe s 4 0.635706 5 Xe s 6136 6 -0.451518 5 Xe s 3 -0.287416 5 Xe s 6137 6138 Vector 25 Occ=2.000000D+00 E=-2.690099D-01 Symmetry=b1u 6139 MO Center= -3.2D-21, 2.5D-21, 9.7D-11, r^2= 1.8D+00 6140 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6141 ----- ------------ --------------- ----- ------------ --------------- 6142 18 0.931316 5 Xe pz 15 0.557035 5 Xe pz 6143 12 0.252149 5 Xe pz 21 0.248927 5 Xe pz 6144 6145 Vector 26 Occ=2.000000D+00 E=-2.689989D-01 Symmetry=b3u 6146 MO Center= 9.4D-11, 2.4D-21, -3.0D-21, r^2= 1.8D+00 6147 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6148 ----- ------------ --------------- ----- ------------ --------------- 6149 16 0.931340 5 Xe px 13 0.557045 5 Xe px 6150 10 0.252153 5 Xe px 19 0.248902 5 Xe px 6151 6152 Vector 27 Occ=2.000000D+00 E=-2.689879D-01 Symmetry=b2u 6153 MO Center= -2.6D-21, -1.0D-10, -2.6D-21, r^2= 1.8D+00 6154 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6155 ----- ------------ --------------- ----- ------------ --------------- 6156 17 0.931363 5 Xe py 14 0.557054 5 Xe py 6157 11 0.252157 5 Xe py 20 0.248876 5 Xe py 6158 6159 Vector 28 Occ=0.000000D+00 E= 1.749001D-01 Symmetry=ag 6160 MO Center= -5.9D-09, -2.2D-09, 1.1D-09, r^2= 4.2D+00 6161 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6162 ----- ------------ --------------- ----- ------------ --------------- 6163 6 4.899515 5 Xe s 5 1.754444 5 Xe s 6164 34 -1.206213 5 Xe dxx 37 -1.206294 5 Xe dyy 6165 39 -1.206132 5 Xe dzz 4 0.724880 5 Xe s 6166 28 0.648652 5 Xe dxx 31 0.648625 5 Xe dyy 6167 33 0.648680 5 Xe dzz 3 -0.389472 5 Xe s 6168 6169 Vector 29 Occ=0.000000D+00 E= 2.173044D-01 Symmetry=b1u 6170 MO Center= -7.9D-21, 4.2D-21, -1.1D-09, r^2= 5.0D+00 6171 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6172 ----- ------------ --------------- ----- ------------ --------------- 6173 21 -1.337047 5 Xe pz 18 1.224927 5 Xe pz 6174 15 0.496323 5 Xe pz 12 0.213007 5 Xe pz 6175 6176 Vector 30 Occ=0.000000D+00 E= 2.173368D-01 Symmetry=b3u 6177 MO Center= 5.9D-09, -2.1D-20, 4.1D-20, r^2= 5.0D+00 6178 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6179 ----- ------------ --------------- ----- ------------ --------------- 6180 19 -1.337052 5 Xe px 16 1.224909 5 Xe px 6181 13 0.496312 5 Xe px 10 0.213002 5 Xe px 6182 6183 Vector 31 Occ=0.000000D+00 E= 2.173692D-01 Symmetry=b2u 6184 MO Center= -7.8D-21, 2.2D-09, -8.3D-21, r^2= 5.0D+00 6185 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6186 ----- ------------ --------------- ----- ------------ --------------- 6187 20 -1.337056 5 Xe py 17 1.224891 5 Xe py 6188 14 0.496301 5 Xe py 11 0.212997 5 Xe py 6189 6190 Vector 32 Occ=0.000000D+00 E= 3.037679D-01 Symmetry=ag 6191 MO Center= -1.3D-25, -5.6D-26, 3.2D-26, r^2= 1.9D+00 6192 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6193 ----- ------------ --------------- ----- ------------ --------------- 6194 39 1.013776 5 Xe dzz 34 -0.742068 5 Xe dxx 6195 33 0.346995 5 Xe dzz 37 -0.271442 5 Xe dyy 6196 28 -0.254132 5 Xe dxx 6197 6198 Vector 33 Occ=0.000000D+00 E= 3.037694D-01 Symmetry=b2g 6199 MO Center= 4.0D-35, 2.9D-39, 2.2D-34, r^2= 1.9D+00 6200 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6201 ----- ------------ --------------- ----- ------------ --------------- 6202 36 1.817739 5 Xe dxz 30 0.622317 5 Xe dxz 6203 24 -0.222053 5 Xe dxz 6204 6205 Vector 34 Occ=0.000000D+00 E= 3.037774D-01 Symmetry=b3g 6206 MO Center= -4.2D-37, -2.3D-35, 5.8D-35, r^2= 1.9D+00 6207 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6208 ----- ------------ --------------- ----- ------------ --------------- 6209 38 1.817739 5 Xe dyz 32 0.622317 5 Xe dyz 6210 26 -0.222053 5 Xe dyz 6211 6212 Vector 35 Occ=0.000000D+00 E= 3.037855D-01 Symmetry=b1g 6213 MO Center= 4.8D-35, -1.2D-34, 1.1D-39, r^2= 1.9D+00 6214 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6215 ----- ------------ --------------- ----- ------------ --------------- 6216 35 1.817739 5 Xe dxy 29 0.622317 5 Xe dxy 6217 23 -0.222053 5 Xe dxy 6218 6219 Vector 36 Occ=0.000000D+00 E= 3.037870D-01 Symmetry=ag 6220 MO Center= 1.5D-25, -3.8D-26, 1.6D-26, r^2= 1.9D+00 6221 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6222 ----- ------------ --------------- ----- ------------ --------------- 6223 37 1.013648 5 Xe dyy 34 -0.742109 5 Xe dxx 6224 31 0.347109 5 Xe dyy 39 -0.271805 5 Xe dzz 6225 28 -0.253987 5 Xe dxx 6226 6227 Vector 37 Occ=0.000000D+00 E= 1.152515D+00 Symmetry=ag 6228 MO Center= -1.8D-23, 6.5D-24, -3.2D-24, r^2= 2.8D+00 6229 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6230 ----- ------------ --------------- ----- ------------ --------------- 6231 6 5.858114 5 Xe s 34 -2.753548 5 Xe dxx 6232 37 -2.753554 5 Xe dyy 39 -2.753542 5 Xe dzz 6233 28 1.501882 5 Xe dxx 31 1.501880 5 Xe dyy 6234 33 1.501884 5 Xe dzz 5 -1.328818 5 Xe s 6235 4 1.244561 5 Xe s 2 -0.154174 5 Xe s 6236 6237 6238 center of mass 6239 -------------- 6240 x = 0.00000000 y = 0.00000000 z = 0.00000000 6241 6242 moments of inertia (a.u.) 6243 ------------------ 6244 0.000000000000 0.000000000000 0.000000000000 6245 0.000000000000 0.000000000000 0.000000000000 6246 0.000000000000 0.000000000000 0.000000000000 6247 6248 Multipole analysis of the density 6249 --------------------------------- 6250 6251 L x y z total alpha beta nuclear 6252 - - - - ----- ----- ---- ------- 6253 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 6254 6255 1 1 0 0 0.000000 0.000000 0.000000 0.000000 6256 1 0 1 0 0.000000 0.000000 0.000000 0.000000 6257 1 0 0 1 0.000000 0.000000 0.000000 0.000000 6258 6259 2 2 0 0 -20.900039 -10.450020 -10.450020 0.000000 6260 2 1 1 0 0.000000 0.000000 0.000000 0.000000 6261 2 1 0 1 0.000000 0.000000 0.000000 0.000000 6262 2 0 2 0 -20.899820 -10.449910 -10.449910 0.000000 6263 2 0 1 1 0.000000 0.000000 0.000000 0.000000 6264 2 0 0 2 -20.900258 -10.450129 -10.450129 0.000000 6265 6266 NWChem TDDFT Module 6267 ------------------- 6268 6269 6270 General Information 6271 ------------------- 6272 No. of orbitals : 78 6273 Alpha orbitals : 39 6274 Beta orbitals : 39 6275 Alpha frozen cores : 0 6276 Beta frozen cores : 0 6277 Alpha frozen virtuals : 0 6278 Beta frozen virtuals : 0 6279 Spin multiplicity : 1 6280 Number of AO functions : 39 6281 Use of symmetry is : off 6282 Symmetry adaption is : on 6283 Schwarz screening : 0.10D-07 6284 6285 XC Information 6286 -------------- 6287 Gill 1996 Exchange Functional 1.00 6288 6289 TDDFT Information 6290 ----------------- 6291 Calculation type : Tamm-Dancoff TDDFT 6292 Wavefunction type : Restricted singlets & triplets 6293 No. of electrons : 54 6294 Alpha electrons : 27 6295 Beta electrons : 27 6296 No. of roots : 1 6297 Max subspacesize : 4200 6298 Max iterations : 100 6299 Target root : 1 6300 Target symmetry : none 6301 Symmetry restriction : off 6302 Algorithm : Optimal 6303 Davidson threshold : 0.10D-03 6304 6305 Memory Information 6306 ------------------ 6307 Available GA space size is 26212879 doubles 6308 Available MA space size is 26208370 doubles 6309 Length of a trial vector is 324 6310 Algorithm : Incore multiple tensor contraction 6311 Estimated peak GA usage is 4099455 doubles 6312 Estimated peak MA usage is 600 doubles 6313 6314 1 smallest eigenvalue differences (eV) 6315-------------------------------------------------------- 6316 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 6317-------------------------------------------------------- 6318 1 1 27 28 b2u -0.269 0.175 12.079 6319-------------------------------------------------------- 6320 6321 Entering Davidson iterations 6322 Restricted singlet excited states 6323 6324 Iter NTrls NConv DeltaV DeltaE Time 6325 ---- ------ ------ --------- --------- --------- 6326 1 1 0 0.23E-01 0.10+100 3.3 6327 2 2 0 0.13E-01 0.63E-03 3.3 6328 3 3 0 0.23E-03 0.18E-03 3.3 6329 4 4 1 0.21E-05 0.31E-07 3.3 6330 ---- ------ ------ --------- --------- --------- 6331 Convergence criterion met 6332 6333 Ground state ag -7231.880251079987 a.u. 6334 6335 ---------------------------------------------------------------------------- 6336 Root 1 singlet b2u 0.451343704 a.u. 12.2817 eV 6337 ---------------------------------------------------------------------------- 6338 Transition Moments X 0.00000 Y -1.03675 Z 0.00000 6339 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 6340 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 6341 Dipole Oscillator Strength 0.32342 6342 6343 Occ. 27 b2u --- Virt. 28 ag 0.99905 6344 6345 Target root = 1 6346 Target symmetry = none 6347 Ground state energy = -7231.880251079987 6348 Excitation energy = 0.451343703583 6349 Excited state energy = -7231.428907376404 6350 6351 6352 1 smallest eigenvalue differences (eV) 6353-------------------------------------------------------- 6354 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 6355-------------------------------------------------------- 6356 1 1 27 28 b2u -0.269 0.175 12.079 6357-------------------------------------------------------- 6358 6359 Entering Davidson iterations 6360 Restricted triplet excited states 6361 6362 Iter NTrls NConv DeltaV DeltaE Time 6363 ---- ------ ------ --------- --------- --------- 6364 1 1 0 0.16E-01 0.10+100 3.3 6365 2 2 0 0.33E-02 0.80E-03 3.3 6366 3 3 0 0.14E-03 0.43E-04 3.3 6367 4 4 1 0.34E-06 0.19E-07 3.3 6368 ---- ------ ------ --------- --------- --------- 6369 Convergence criterion met 6370 6371 Ground state ag -7231.880251079987 a.u. 6372 6373 ---------------------------------------------------------------------------- 6374 Root 1 triplet b2u 0.423969758 a.u. 11.5368 eV 6375 ---------------------------------------------------------------------------- 6376 Transition Moments Spin forbidden 6377 Oscillator Strength Spin forbidden 6378 6379 Occ. 27 b2u --- Virt. 28 ag 0.99704 6380 6381 Target root = 1 6382 Target symmetry = none 6383 Ground state energy = -7231.880251079987 6384 Excitation energy = 0.423969758146 6385 Excited state energy = -7231.456281321841 6386 6387 6388 Task times cpu: 39.1s wall: 39.1s 6389 6390 6391 NWChem Input Module 6392 ------------------- 6393 6394 6395 6396 NWChem DFT Module 6397 ----------------- 6398 6399 6400 6401 6402 Summary of "ao basis" -> "ao basis" (cartesian) 6403 ------------------------------------------------------------------------------ 6404 Tag Description Shells Functions and Types 6405 ---------------- ------------------------------ ------ --------------------- 6406 Xe user specified 14 39 6s5p3d 6407 6408 6409 Symmetry analysis of basis 6410 -------------------------- 6411 6412 ag 15 6413 au 0 6414 b1g 3 6415 b1u 5 6416 b2g 3 6417 b2u 5 6418 b3g 3 6419 b3u 5 6420 6421 Caching 1-el integrals 6422 6423 General Information 6424 ------------------- 6425 SCF calculation type: DFT 6426 Wavefunction type: closed shell. 6427 No. of atoms : 5 6428 No. of electrons : 54 6429 Alpha electrons : 27 6430 Beta electrons : 27 6431 Charge : 0 6432 Spin multiplicity: 1 6433 Use of symmetry is: off; symmetry adaption is: on 6434 Maximum number of iterations: 30 6435 AO basis - number of functions: 39 6436 number of shells: 14 6437 Convergence on energy requested: 1.00D-06 6438 Convergence on density requested: 1.00D-05 6439 Convergence on gradient requested: 5.00D-04 6440 6441 XC Information 6442 -------------- 6443 PerdewBurkeErnzerhof Exchange Functional 1.000 6444 6445 Grid Information 6446 ---------------- 6447 Grid used for XC integration: medium 6448 Radial quadrature: Mura-Knowles 6449 Angular quadrature: Lebedev. 6450 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 6451 --- ---------- --------- --------- --------- 6452 bq 0.00 0 0.0 0 6453 Xe 1.40 123 6.0 590 6454 Grid pruning is: on 6455 Number of quadrature shells: 123 6456 Spatial weights used: Erf1 6457 6458 Convergence Information 6459 ----------------------- 6460 Convergence aids based upon iterative change in 6461 total energy or number of iterations. 6462 Levelshifting, if invoked, occurs when the 6463 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 6464 DIIS, if invoked, will attempt to extrapolate 6465 using up to (NFOCK): 10 stored Fock matrices. 6466 6467 Damping( 0%) Levelshifting(0.5) DIIS 6468 --------------- ------------------- --------------- 6469 dE on: start ASAP start 6470 dE off: 2 iters 30 iters 30 iters 6471 6472 6473 Screening Tolerance Information 6474 ------------------------------- 6475 Density screening/tol_rho: 1.00D-10 6476 AO Gaussian exp screening on grid/accAOfunc: 14 6477 CD Gaussian exp screening on grid/accCDfunc: 20 6478 XC Gaussian exp screening on grid/accXCfunc: 20 6479 Schwarz screening/accCoul: 1.00D-08 6480 6481 6482 Superposition of Atomic Density Guess 6483 ------------------------------------- 6484 6485 Sum of atomic energies: -7231.25406038 6486 6487 Non-variational initial energy 6488 ------------------------------ 6489 6490 Total energy = -7231.254059 6491 1-e energy = -9930.471514 6492 2-e energy = 2699.217456 6493 HOMO = -0.458175 6494 LUMO = 0.296206 6495 6496 6497 Symmetry analysis of molecular orbitals - initial 6498 ------------------------------------------------- 6499 6500 Numbering of irreducible representations: 6501 6502 1 ag 2 au 3 b1g 4 b1u 5 b2g 6503 6 b2u 7 b3g 8 b3u 6504 6505 Orbital symmetries: 6506 6507 1 ag 2 ag 3 b1u 4 b3u 5 b2u 6508 6 ag 7 b1u 8 b3u 9 b2u 10 ag 6509 11 b2g 12 b3g 13 b1g 14 ag 15 ag 6510 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 6511 21 b3g 22 b1g 23 ag 24 ag 25 b1u 6512 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 6513 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 6514 36 ag 37 ag 6515 6516 Time after variat. SCF: 405.3 6517 Time prior to 1st pass: 405.3 6518 6519 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 6520 Record size in doubles = 12289 No. of grid_pts per rec = 3070 6521 Max. records in memory = 27 Max. recs in file = ********* 6522 6523 6524 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 6525 6526 Symmetry fudging 6527 6528 Memory utilization after 1st SCF pass: 6529 Heap Space remaining (MW): 12.77 12769388 6530 Stack Space remaining (MW): 13.11 13106872 6531 6532 convergence iter energy DeltaE RMS-Dens Diis-err time 6533 ---------------- ----- ----------------- --------- --------- --------- ------ 6534 d= 0,ls=0.0,diis 1 -7230.4783571706 -7.23D+03 1.37D-02 3.87D+00 407.1 6535 6536 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 6537 6538 Symmetry fudging 6539 d= 0,ls=0.0,diis 2 -7230.4850219269 -6.66D-03 1.87D-03 1.77D-03 408.9 6540 6541 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 6542 6543 Symmetry fudging 6544 d= 0,ls=0.0,diis 3 -7230.4850355325 -1.36D-05 9.46D-04 1.69D-04 410.8 6545 6546 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 6547 6548 Symmetry fudging 6549 d= 0,ls=0.0,diis 4 -7230.4850573632 -2.18D-05 2.52D-04 1.84D-05 412.6 6550 6551 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 6552 6553 Symmetry fudging 6554 d= 0,ls=0.0,diis 5 -7230.4850605636 -3.20D-06 8.15D-06 1.53D-08 414.4 6555 6556 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 6557 6558 Symmetry fudging 6559 d= 0,ls=0.0,diis 6 -7230.4850605671 -3.55D-09 1.71D-08 5.66D-12 416.2 6560 6561 6562 Total DFT energy = -7230.485060567142 6563 One electron energy = -9929.906174812371 6564 Coulomb energy = 2877.450851369951 6565 Exchange-Corr. energy = -178.029737124721 6566 Nuclear repulsion energy = 0.000000000000 6567 6568 Numeric. integr. density = 54.000000171603 6569 6570 Total iterative time = 11.0s 6571 6572 6573 6574 Occupations of the irreducible representations 6575 ---------------------------------------------- 6576 6577 irrep alpha beta 6578 -------- -------- -------- 6579 ag 9.0 9.0 6580 au 0.0 0.0 6581 b1g 2.0 2.0 6582 b1u 4.0 4.0 6583 b2g 2.0 2.0 6584 b2u 4.0 4.0 6585 b3g 2.0 2.0 6586 b3u 4.0 4.0 6587 6588 6589 DFT Final Molecular Orbital Analysis 6590 ------------------------------------ 6591 6592 Vector 17 Occ=2.000000D+00 E=-5.044283D+00 Symmetry=b3u 6593 MO Center= -4.4D-12, 4.1D-23, -4.8D-23, r^2= 1.9D-01 6594 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6595 ----- ------------ --------------- ----- ------------ --------------- 6596 13 1.188322 5 Xe px 10 0.732093 5 Xe px 6597 7 -0.214844 5 Xe px 6598 6599 Vector 18 Occ=2.000000D+00 E=-5.044282D+00 Symmetry=b2u 6600 MO Center= -3.7D-23, 3.9D-12, -3.8D-23, r^2= 1.9D-01 6601 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6602 ----- ------------ --------------- ----- ------------ --------------- 6603 14 1.188322 5 Xe py 11 0.732093 5 Xe py 6604 8 -0.214844 5 Xe py 6605 6606 Vector 19 Occ=2.000000D+00 E=-2.252920D+00 Symmetry=ag 6607 MO Center= -1.1D-17, 1.3D-18, -2.1D-17, r^2= 2.5D-01 6608 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6609 ----- ------------ --------------- ----- ------------ --------------- 6610 33 1.040548 5 Xe dzz 28 -0.761721 5 Xe dxx 6611 27 -0.417409 5 Xe dzz 22 0.305559 5 Xe dxx 6612 31 -0.278826 5 Xe dyy 6613 6614 Vector 20 Occ=2.000000D+00 E=-2.252920D+00 Symmetry=b2g 6615 MO Center= -3.9D-17, -2.4D-28, -3.9D-17, r^2= 2.5D-01 6616 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6617 ----- ------------ --------------- ----- ------------ --------------- 6618 30 1.865852 5 Xe dxz 24 -0.748475 5 Xe dxz 6619 6620 Vector 21 Occ=2.000000D+00 E=-2.252919D+00 Symmetry=b3g 6621 MO Center= 2.2D-28, 3.2D-17, -3.2D-17, r^2= 2.5D-01 6622 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6623 ----- ------------ --------------- ----- ------------ --------------- 6624 32 1.865852 5 Xe dyz 26 -0.748475 5 Xe dyz 6625 6626 Vector 22 Occ=2.000000D+00 E=-2.252917D+00 Symmetry=b1g 6627 MO Center= -3.3D-17, 3.2D-17, 2.1D-28, r^2= 2.5D-01 6628 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6629 ----- ------------ --------------- ----- ------------ --------------- 6630 29 1.865852 5 Xe dxy 23 -0.748475 5 Xe dxy 6631 6632 Vector 23 Occ=2.000000D+00 E=-2.252917D+00 Symmetry=ag 6633 MO Center= -1.5D-17, 1.8D-17, -2.5D-18, r^2= 2.5D-01 6634 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6635 ----- ------------ --------------- ----- ------------ --------------- 6636 31 1.040540 5 Xe dyy 28 -0.761742 5 Xe dxx 6637 25 -0.417406 5 Xe dyy 22 0.305568 5 Xe dxx 6638 33 -0.278799 5 Xe dzz 6639 6640 Vector 24 Occ=2.000000D+00 E=-6.278907D-01 Symmetry=ag 6641 MO Center= -1.3D-10, 1.3D-10, -1.3D-10, r^2= 1.2D+00 6642 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6643 ----- ------------ --------------- ----- ------------ --------------- 6644 5 0.696212 5 Xe s 4 0.623102 5 Xe s 6645 6 -0.461081 5 Xe s 3 -0.287277 5 Xe s 6646 6647 Vector 25 Occ=2.000000D+00 E=-2.687351D-01 Symmetry=b1u 6648 MO Center= -6.3D-21, 5.2D-21, 1.3D-10, r^2= 1.8D+00 6649 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6650 ----- ------------ --------------- ----- ------------ --------------- 6651 18 0.921985 5 Xe pz 15 0.553252 5 Xe pz 6652 21 0.259076 5 Xe pz 12 0.250511 5 Xe pz 6653 6654 Vector 26 Occ=2.000000D+00 E=-2.687240D-01 Symmetry=b3u 6655 MO Center= 1.3D-10, 5.1D-21, -6.2D-21, r^2= 1.8D+00 6656 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6657 ----- ------------ --------------- ----- ------------ --------------- 6658 16 0.922009 5 Xe px 13 0.553261 5 Xe px 6659 19 0.259050 5 Xe px 10 0.250516 5 Xe px 6660 6661 Vector 27 Occ=2.000000D+00 E=-2.687129D-01 Symmetry=b2u 6662 MO Center= -5.0D-21, -1.3D-10, -5.0D-21, r^2= 1.8D+00 6663 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6664 ----- ------------ --------------- ----- ------------ --------------- 6665 17 0.922033 5 Xe py 14 0.553271 5 Xe py 6666 20 0.259024 5 Xe py 11 0.250520 5 Xe py 6667 6668 Vector 28 Occ=0.000000D+00 E= 1.667720D-01 Symmetry=ag 6669 MO Center= 3.0D-18, -2.2D-18, 2.9D-18, r^2= 4.2D+00 6670 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6671 ----- ------------ --------------- ----- ------------ --------------- 6672 6 4.965933 5 Xe s 5 1.733985 5 Xe s 6673 34 -1.238324 5 Xe dxx 37 -1.238397 5 Xe dyy 6674 39 -1.238251 5 Xe dzz 4 0.754530 5 Xe s 6675 28 0.673554 5 Xe dxx 31 0.673529 5 Xe dyy 6676 33 0.673579 5 Xe dzz 3 -0.389489 5 Xe s 6677 6678 Vector 29 Occ=0.000000D+00 E= 2.016759D-01 Symmetry=b1u 6679 MO Center= 1.4D-22, -1.2D-22, -2.2D-13, r^2= 5.0D+00 6680 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6681 ----- ------------ --------------- ----- ------------ --------------- 6682 21 -1.335118 5 Xe pz 18 1.231966 5 Xe pz 6683 15 0.500564 5 Xe pz 12 0.214920 5 Xe pz 6684 6685 Vector 30 Occ=0.000000D+00 E= 2.017071D-01 Symmetry=b3u 6686 MO Center= -2.5D-13, -1.3D-22, 1.5D-22, r^2= 5.0D+00 6687 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6688 ----- ------------ --------------- ----- ------------ --------------- 6689 19 -1.335123 5 Xe px 16 1.231948 5 Xe px 6690 13 0.500553 5 Xe px 10 0.214915 5 Xe px 6691 6692 Vector 31 Occ=0.000000D+00 E= 2.017383D-01 Symmetry=b2u 6693 MO Center= 4.8D-23, 4.4D-14, 5.1D-23, r^2= 5.0D+00 6694 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6695 ----- ------------ --------------- ----- ------------ --------------- 6696 20 -1.335128 5 Xe py 17 1.231930 5 Xe py 6697 14 0.500542 5 Xe py 11 0.214910 5 Xe py 6698 6699 Vector 32 Occ=0.000000D+00 E= 3.057593D-01 Symmetry=ag 6700 MO Center= 2.2D-18, -3.1D-19, 5.0D-18, r^2= 1.9D+00 6701 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6702 ----- ------------ --------------- ----- ------------ --------------- 6703 39 1.013781 5 Xe dzz 34 -0.742043 5 Xe dxx 6704 33 0.347053 5 Xe dzz 37 -0.271485 5 Xe dyy 6705 28 -0.254159 5 Xe dxx 6706 6707 Vector 33 Occ=0.000000D+00 E= 3.057608D-01 Symmetry=b2g 6708 MO Center= 9.0D-18, -1.8D-28, 9.1D-18, r^2= 1.9D+00 6709 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6710 ----- ------------ --------------- ----- ------------ --------------- 6711 36 1.817737 5 Xe dxz 30 0.622412 5 Xe dxz 6712 24 -0.222139 5 Xe dxz 6713 6714 Vector 34 Occ=0.000000D+00 E= 3.057689D-01 Symmetry=b3g 6715 MO Center= 1.8D-28, -7.7D-18, 7.6D-18, r^2= 1.9D+00 6716 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6717 ----- ------------ --------------- ----- ------------ --------------- 6718 38 1.817737 5 Xe dyz 32 0.622411 5 Xe dyz 6719 26 -0.222139 5 Xe dyz 6720 6721 Vector 35 Occ=0.000000D+00 E= 3.057770D-01 Symmetry=b1g 6722 MO Center= 7.6D-18, -7.7D-18, 1.5D-28, r^2= 1.9D+00 6723 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6724 ----- ------------ --------------- ----- ------------ --------------- 6725 35 1.817737 5 Xe dxy 29 0.622411 5 Xe dxy 6726 23 -0.222139 5 Xe dxy 6727 6728 Vector 36 Occ=0.000000D+00 E= 3.057784D-01 Symmetry=ag 6729 MO Center= 3.1D-18, -4.3D-18, 5.8D-19, r^2= 1.9D+00 6730 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6731 ----- ------------ --------------- ----- ------------ --------------- 6732 37 1.013641 5 Xe dyy 34 -0.742133 5 Xe dxx 6733 31 0.347157 5 Xe dyy 39 -0.271761 5 Xe dzz 6734 28 -0.254037 5 Xe dxx 6735 6736 Vector 37 Occ=0.000000D+00 E= 1.148363D+00 Symmetry=ag 6737 MO Center= 7.6D-19, -7.7D-19, 8.3D-19, r^2= 2.8D+00 6738 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6739 ----- ------------ --------------- ----- ------------ --------------- 6740 6 5.809503 5 Xe s 34 -2.743538 5 Xe dxx 6741 37 -2.743544 5 Xe dyy 39 -2.743532 5 Xe dzz 6742 28 1.505557 5 Xe dxx 31 1.505554 5 Xe dyy 6743 33 1.505559 5 Xe dzz 5 -1.354944 5 Xe s 6744 4 1.256778 5 Xe s 2 -0.153602 5 Xe s 6745 6746 6747 center of mass 6748 -------------- 6749 x = 0.00000000 y = 0.00000000 z = 0.00000000 6750 6751 moments of inertia (a.u.) 6752 ------------------ 6753 0.000000000000 0.000000000000 0.000000000000 6754 0.000000000000 0.000000000000 0.000000000000 6755 0.000000000000 0.000000000000 0.000000000000 6756 6757 Multipole analysis of the density 6758 --------------------------------- 6759 6760 L x y z total alpha beta nuclear 6761 - - - - ----- ----- ---- ------- 6762 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 6763 6764 1 1 0 0 0.000000 0.000000 0.000000 0.000000 6765 1 0 1 0 0.000000 0.000000 0.000000 0.000000 6766 1 0 0 1 0.000000 0.000000 0.000000 0.000000 6767 6768 2 2 0 0 -21.058972 -10.529486 -10.529486 0.000000 6769 2 1 1 0 0.000000 0.000000 0.000000 0.000000 6770 2 1 0 1 0.000000 0.000000 0.000000 0.000000 6771 2 0 2 0 -21.058748 -10.529374 -10.529374 0.000000 6772 2 0 1 1 0.000000 0.000000 0.000000 0.000000 6773 2 0 0 2 -21.059196 -10.529598 -10.529598 0.000000 6774 6775 NWChem TDDFT Module 6776 ------------------- 6777 6778 6779 General Information 6780 ------------------- 6781 No. of orbitals : 78 6782 Alpha orbitals : 39 6783 Beta orbitals : 39 6784 Alpha frozen cores : 0 6785 Beta frozen cores : 0 6786 Alpha frozen virtuals : 0 6787 Beta frozen virtuals : 0 6788 Spin multiplicity : 1 6789 Number of AO functions : 39 6790 Use of symmetry is : off 6791 Symmetry adaption is : on 6792 Schwarz screening : 0.10D-07 6793 6794 XC Information 6795 -------------- 6796 PerdewBurkeErnzerhof Exchange Functional 1.00 6797 6798 TDDFT Information 6799 ----------------- 6800 Calculation type : Tamm-Dancoff TDDFT 6801 Wavefunction type : Restricted singlets & triplets 6802 No. of electrons : 54 6803 Alpha electrons : 27 6804 Beta electrons : 27 6805 No. of roots : 1 6806 Max subspacesize : 4200 6807 Max iterations : 100 6808 Target root : 1 6809 Target symmetry : none 6810 Symmetry restriction : off 6811 Algorithm : Optimal 6812 Davidson threshold : 0.10D-03 6813 6814 Memory Information 6815 ------------------ 6816 Available GA space size is 26212879 doubles 6817 Available MA space size is 26208370 doubles 6818 Length of a trial vector is 324 6819 Algorithm : Incore multiple tensor contraction 6820 Estimated peak GA usage is 4099455 doubles 6821 Estimated peak MA usage is 600 doubles 6822 6823 1 smallest eigenvalue differences (eV) 6824-------------------------------------------------------- 6825 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 6826-------------------------------------------------------- 6827 1 1 27 28 b2u -0.269 0.167 11.850 6828-------------------------------------------------------- 6829 6830 Entering Davidson iterations 6831 Restricted singlet excited states 6832 6833 Iter NTrls NConv DeltaV DeltaE Time 6834 ---- ------ ------ --------- --------- --------- 6835 1 1 0 0.22E-01 0.10+100 3.3 6836 2 2 0 0.12E-01 0.71E-03 3.2 6837 3 3 0 0.13E-03 0.20E-03 3.2 6838 4 4 1 0.16E-05 0.36E-08 3.3 6839 ---- ------ ------ --------- --------- --------- 6840 Convergence criterion met 6841 6842 Ground state ag -7230.485060567142 a.u. 6843 6844 ---------------------------------------------------------------------------- 6845 Root 1 singlet b2u 0.449435330 a.u. 12.2298 eV 6846 ---------------------------------------------------------------------------- 6847 Transition Moments X 0.00000 Y 1.04470 Z 0.00000 6848 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 6849 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 6850 Dipole Oscillator Strength 0.32701 6851 6852 Occ. 27 b2u --- Virt. 28 ag -0.99876 6853 6854 Target root = 1 6855 Target symmetry = none 6856 Ground state energy = -7230.485060567142 6857 Excitation energy = 0.449435329753 6858 Excited state energy = -7230.035625237389 6859 6860 6861 1 smallest eigenvalue differences (eV) 6862-------------------------------------------------------- 6863 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 6864-------------------------------------------------------- 6865 1 1 27 28 b2u -0.269 0.167 11.850 6866-------------------------------------------------------- 6867 6868 Entering Davidson iterations 6869 Restricted triplet excited states 6870 6871 Iter NTrls NConv DeltaV DeltaE Time 6872 ---- ------ ------ --------- --------- --------- 6873 1 1 0 0.16E-01 0.10+100 3.3 6874 2 2 0 0.35E-02 0.69E-03 3.3 6875 3 3 0 0.10E-03 0.38E-04 3.3 6876 4 4 1 0.17E-06 0.80E-08 3.3 6877 ---- ------ ------ --------- --------- --------- 6878 Convergence criterion met 6879 6880 Ground state ag -7230.485060567142 a.u. 6881 6882 ---------------------------------------------------------------------------- 6883 Root 1 triplet b2u 0.422206615 a.u. 11.4888 eV 6884 ---------------------------------------------------------------------------- 6885 Transition Moments Spin forbidden 6886 Oscillator Strength Spin forbidden 6887 6888 Occ. 27 b2u --- Virt. 28 ag 0.99740 6889 6890 Target root = 1 6891 Target symmetry = none 6892 Ground state energy = -7230.485060567142 6893 Excitation energy = 0.422206615339 6894 Excited state energy = -7230.062853951803 6895 6896 6897 Task times cpu: 39.0s wall: 39.0s 6898 6899 6900 NWChem Input Module 6901 ------------------- 6902 6903 6904 6905 NWChem DFT Module 6906 ----------------- 6907 6908 6909 6910 6911 Summary of "ao basis" -> "ao basis" (cartesian) 6912 ------------------------------------------------------------------------------ 6913 Tag Description Shells Functions and Types 6914 ---------------- ------------------------------ ------ --------------------- 6915 Xe user specified 14 39 6s5p3d 6916 6917 6918 Symmetry analysis of basis 6919 -------------------------- 6920 6921 ag 15 6922 au 0 6923 b1g 3 6924 b1u 5 6925 b2g 3 6926 b2u 5 6927 b3g 3 6928 b3u 5 6929 6930 Caching 1-el integrals 6931 6932 General Information 6933 ------------------- 6934 SCF calculation type: DFT 6935 Wavefunction type: closed shell. 6936 No. of atoms : 5 6937 No. of electrons : 54 6938 Alpha electrons : 27 6939 Beta electrons : 27 6940 Charge : 0 6941 Spin multiplicity: 1 6942 Use of symmetry is: off; symmetry adaption is: on 6943 Maximum number of iterations: 30 6944 AO basis - number of functions: 39 6945 number of shells: 14 6946 Convergence on energy requested: 1.00D-06 6947 Convergence on density requested: 1.00D-05 6948 Convergence on gradient requested: 5.00D-04 6949 6950 XC Information 6951 -------------- 6952 RevPBE Exchange Functional 1.000 6953 6954 Grid Information 6955 ---------------- 6956 Grid used for XC integration: medium 6957 Radial quadrature: Mura-Knowles 6958 Angular quadrature: Lebedev. 6959 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 6960 --- ---------- --------- --------- --------- 6961 bq 0.00 0 0.0 0 6962 Xe 1.40 123 6.0 590 6963 Grid pruning is: on 6964 Number of quadrature shells: 123 6965 Spatial weights used: Erf1 6966 6967 Convergence Information 6968 ----------------------- 6969 Convergence aids based upon iterative change in 6970 total energy or number of iterations. 6971 Levelshifting, if invoked, occurs when the 6972 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 6973 DIIS, if invoked, will attempt to extrapolate 6974 using up to (NFOCK): 10 stored Fock matrices. 6975 6976 Damping( 0%) Levelshifting(0.5) DIIS 6977 --------------- ------------------- --------------- 6978 dE on: start ASAP start 6979 dE off: 2 iters 30 iters 30 iters 6980 6981 6982 Screening Tolerance Information 6983 ------------------------------- 6984 Density screening/tol_rho: 1.00D-10 6985 AO Gaussian exp screening on grid/accAOfunc: 14 6986 CD Gaussian exp screening on grid/accCDfunc: 20 6987 XC Gaussian exp screening on grid/accXCfunc: 20 6988 Schwarz screening/accCoul: 1.00D-08 6989 6990 6991 Superposition of Atomic Density Guess 6992 ------------------------------------- 6993 6994 Sum of atomic energies: -7231.25406038 6995 6996 Non-variational initial energy 6997 ------------------------------ 6998 6999 Total energy = -7231.254059 7000 1-e energy = -9930.471514 7001 2-e energy = 2699.217456 7002 HOMO = -0.458175 7003 LUMO = 0.296206 7004 7005 7006 Symmetry analysis of molecular orbitals - initial 7007 ------------------------------------------------- 7008 7009 Numbering of irreducible representations: 7010 7011 1 ag 2 au 3 b1g 4 b1u 5 b2g 7012 6 b2u 7 b3g 8 b3u 7013 7014 Orbital symmetries: 7015 7016 1 ag 2 ag 3 b1u 4 b3u 5 b2u 7017 6 ag 7 b1u 8 b3u 9 b2u 10 ag 7018 11 b2g 12 b3g 13 b1g 14 ag 15 ag 7019 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 7020 21 b3g 22 b1g 23 ag 24 ag 25 b1u 7021 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 7022 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 7023 36 ag 37 ag 7024 7025 Time after variat. SCF: 444.3 7026 Time prior to 1st pass: 444.3 7027 7028 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 7029 Record size in doubles = 12289 No. of grid_pts per rec = 3070 7030 Max. records in memory = 27 Max. recs in file = ********* 7031 7032 7033 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 7034 7035 Symmetry fudging 7036 7037 Memory utilization after 1st SCF pass: 7038 Heap Space remaining (MW): 12.77 12769388 7039 Stack Space remaining (MW): 13.11 13106872 7040 7041 convergence iter energy DeltaE RMS-Dens Diis-err time 7042 ---------------- ----- ----------------- --------- --------- --------- ------ 7043 d= 0,ls=0.0,diis 1 -7230.7060031509 -7.23D+03 1.35D-02 3.48D+00 446.1 7044 7045 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 7046 7047 Symmetry fudging 7048 d= 0,ls=0.0,diis 2 -7230.7121298343 -6.13D-03 1.63D-03 1.56D-03 447.9 7049 7050 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 7051 7052 Symmetry fudging 7053 d= 0,ls=0.0,diis 3 -7230.7121413396 -1.15D-05 8.09D-04 1.18D-04 449.8 7054 7055 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 7056 7057 Symmetry fudging 7058 d= 0,ls=0.0,diis 4 -7230.7121556524 -1.43D-05 2.34D-04 1.60D-05 451.6 7059 7060 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 7061 7062 Symmetry fudging 7063 d= 0,ls=0.0,diis 5 -7230.7121583954 -2.74D-06 7.87D-06 1.45D-08 453.4 7064 7065 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 7066 7067 Symmetry fudging 7068 d= 0,ls=0.0,diis 6 -7230.7121583987 -3.30D-09 1.56D-08 5.94D-12 455.2 7069 7070 7071 Total DFT energy = -7230.712158398719 7072 One electron energy = -9929.978100083645 7073 Coulomb energy = 2877.526265192965 7074 Exchange-Corr. energy = -178.260323508038 7075 Nuclear repulsion energy = 0.000000000000 7076 7077 Numeric. integr. density = 54.000000171057 7078 7079 Total iterative time = 10.9s 7080 7081 7082 7083 Occupations of the irreducible representations 7084 ---------------------------------------------- 7085 7086 irrep alpha beta 7087 -------- -------- -------- 7088 ag 9.0 9.0 7089 au 0.0 0.0 7090 b1g 2.0 2.0 7091 b1u 4.0 4.0 7092 b2g 2.0 2.0 7093 b2u 4.0 4.0 7094 b3g 2.0 2.0 7095 b3u 4.0 4.0 7096 7097 7098 DFT Final Molecular Orbital Analysis 7099 ------------------------------------ 7100 7101 Vector 17 Occ=2.000000D+00 E=-5.043689D+00 Symmetry=b3u 7102 MO Center= -5.2D-10, 3.6D-19, -4.2D-19, r^2= 1.9D-01 7103 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7104 ----- ------------ --------------- ----- ------------ --------------- 7105 13 1.188470 5 Xe px 10 0.732071 5 Xe px 7106 7 -0.214828 5 Xe px 7107 7108 Vector 18 Occ=2.000000D+00 E=-5.043688D+00 Symmetry=b2u 7109 MO Center= -3.2D-19, 4.6D-10, -3.2D-19, r^2= 1.9D-01 7110 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7111 ----- ------------ --------------- ----- ------------ --------------- 7112 14 1.188470 5 Xe py 11 0.732071 5 Xe py 7113 8 -0.214828 5 Xe py 7114 7115 Vector 19 Occ=2.000000D+00 E=-2.251215D+00 Symmetry=ag 7116 MO Center= -1.2D-17, 1.3D-18, -2.2D-17, r^2= 2.5D-01 7117 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7118 ----- ------------ --------------- ----- ------------ --------------- 7119 33 1.040602 5 Xe dzz 28 -0.761750 5 Xe dxx 7120 27 -0.417371 5 Xe dzz 22 0.305528 5 Xe dxx 7121 31 -0.278851 5 Xe dyy 7122 7123 Vector 20 Occ=2.000000D+00 E=-2.251214D+00 Symmetry=b2g 7124 MO Center= -4.1D-17, -9.1D-27, -4.0D-17, r^2= 2.5D-01 7125 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7126 ----- ------------ --------------- ----- ------------ --------------- 7127 30 1.865944 5 Xe dxz 24 -0.748405 5 Xe dxz 7128 7129 Vector 21 Occ=2.000000D+00 E=-2.251213D+00 Symmetry=b3g 7130 MO Center= 7.8D-27, 3.4D-17, -3.4D-17, r^2= 2.5D-01 7131 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7132 ----- ------------ --------------- ----- ------------ --------------- 7133 32 1.865944 5 Xe dyz 26 -0.748405 5 Xe dyz 7134 7135 Vector 22 Occ=2.000000D+00 E=-2.251212D+00 Symmetry=b1g 7136 MO Center= -3.4D-17, 3.4D-17, 7.8D-27, r^2= 2.5D-01 7137 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7138 ----- ------------ --------------- ----- ------------ --------------- 7139 29 1.865944 5 Xe dxy 23 -0.748405 5 Xe dxy 7140 7141 Vector 23 Occ=2.000000D+00 E=-2.251211D+00 Symmetry=ag 7142 MO Center= -1.6D-17, 1.9D-17, -2.6D-18, r^2= 2.5D-01 7143 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7144 ----- ------------ --------------- ----- ------------ --------------- 7145 31 1.040588 5 Xe dyy 28 -0.761787 5 Xe dxx 7146 25 -0.417366 5 Xe dyy 22 0.305542 5 Xe dxx 7147 33 -0.278802 5 Xe dzz 7148 7149 Vector 24 Occ=2.000000D+00 E=-6.258890D-01 Symmetry=ag 7150 MO Center= -1.7D-10, 1.6D-10, -1.7D-10, r^2= 1.2D+00 7151 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7152 ----- ------------ --------------- ----- ------------ --------------- 7153 5 0.695095 5 Xe s 4 0.621195 5 Xe s 7154 6 -0.452687 5 Xe s 3 -0.286722 5 Xe s 7155 7156 Vector 25 Occ=2.000000D+00 E=-2.672889D-01 Symmetry=b1u 7157 MO Center= 9.4D-20, -9.6D-20, 1.5D-10, r^2= 1.8D+00 7158 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7159 ----- ------------ --------------- ----- ------------ --------------- 7160 18 0.923142 5 Xe pz 15 0.553538 5 Xe pz 7161 21 0.257821 5 Xe pz 12 0.250574 5 Xe pz 7162 7163 Vector 26 Occ=2.000000D+00 E=-2.672778D-01 Symmetry=b3u 7164 MO Center= 1.5D-10, -9.4D-20, 9.0D-20, r^2= 1.8D+00 7165 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7166 ----- ------------ --------------- ----- ------------ --------------- 7167 16 0.923167 5 Xe px 13 0.553548 5 Xe px 7168 19 0.257795 5 Xe px 10 0.250578 5 Xe px 7169 7170 Vector 27 Occ=2.000000D+00 E=-2.672667D-01 Symmetry=b2u 7171 MO Center= 1.0D-19, -1.4D-10, 1.0D-19, r^2= 1.8D+00 7172 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7173 ----- ------------ --------------- ----- ------------ --------------- 7174 17 0.923191 5 Xe py 14 0.553557 5 Xe py 7175 20 0.257769 5 Xe py 11 0.250582 5 Xe py 7176 7177 Vector 28 Occ=0.000000D+00 E= 1.720230D-01 Symmetry=ag 7178 MO Center= -5.2D-09, 2.1D-09, 2.2D-10, r^2= 4.2D+00 7179 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7180 ----- ------------ --------------- ----- ------------ --------------- 7181 6 4.962588 5 Xe s 5 1.735201 5 Xe s 7182 34 -1.236734 5 Xe dxx 37 -1.236811 5 Xe dyy 7183 39 -1.236657 5 Xe dzz 4 0.752874 5 Xe s 7184 28 0.672219 5 Xe dxx 31 0.672193 5 Xe dyy 7185 33 0.672245 5 Xe dzz 3 -0.389450 5 Xe s 7186 7187 Vector 29 Occ=0.000000D+00 E= 2.048547D-01 Symmetry=b1u 7188 MO Center= 2.0D-20, -2.0D-20, -2.1D-10, r^2= 5.0D+00 7189 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7190 ----- ------------ --------------- ----- ------------ --------------- 7191 21 -1.335360 5 Xe pz 18 1.231098 5 Xe pz 7192 15 0.499906 5 Xe pz 12 0.214578 5 Xe pz 7193 7194 Vector 30 Occ=0.000000D+00 E= 2.048858D-01 Symmetry=b3u 7195 MO Center= 5.2D-09, -8.6D-20, 1.1D-19, r^2= 5.0D+00 7196 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7197 ----- ------------ --------------- ----- ------------ --------------- 7198 19 -1.335365 5 Xe px 16 1.231080 5 Xe px 7199 13 0.499895 5 Xe px 10 0.214573 5 Xe px 7200 7201 Vector 31 Occ=0.000000D+00 E= 2.049169D-01 Symmetry=b2u 7202 MO Center= 5.2D-20, -2.1D-09, 5.2D-20, r^2= 5.0D+00 7203 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7204 ----- ------------ --------------- ----- ------------ --------------- 7205 20 -1.335370 5 Xe py 17 1.231062 5 Xe py 7206 14 0.499885 5 Xe py 11 0.214568 5 Xe py 7207 7208 Vector 32 Occ=0.000000D+00 E= 3.058779D-01 Symmetry=ag 7209 MO Center= 2.3D-18, -3.3D-19, 5.2D-18, r^2= 1.9D+00 7210 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7211 ----- ------------ --------------- ----- ------------ --------------- 7212 39 1.013783 5 Xe dzz 34 -0.742050 5 Xe dxx 7213 33 0.346901 5 Xe dzz 37 -0.271470 5 Xe dyy 7214 28 -0.254055 5 Xe dxx 7215 7216 Vector 33 Occ=0.000000D+00 E= 3.058793D-01 Symmetry=b2g 7217 MO Center= 9.4D-18, 1.6D-27, 9.5D-18, r^2= 1.9D+00 7218 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7219 ----- ------------ --------------- ----- ------------ --------------- 7220 36 1.817741 5 Xe dxz 30 0.622144 5 Xe dxz 7221 24 -0.222004 5 Xe dxz 7222 7223 Vector 34 Occ=0.000000D+00 E= 3.058874D-01 Symmetry=b3g 7224 MO Center= -1.7D-27, -8.0D-18, 7.9D-18, r^2= 1.9D+00 7225 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7226 ----- ------------ --------------- ----- ------------ --------------- 7227 38 1.817741 5 Xe dyz 32 0.622144 5 Xe dyz 7228 26 -0.222004 5 Xe dyz 7229 7230 Vector 35 Occ=0.000000D+00 E= 3.058956D-01 Symmetry=b1g 7231 MO Center= 7.9D-18, -8.0D-18, -1.7D-27, r^2= 1.9D+00 7232 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7233 ----- ------------ --------------- ----- ------------ --------------- 7234 35 1.817741 5 Xe dxy 29 0.622144 5 Xe dxy 7235 23 -0.222004 5 Xe dxy 7236 7237 Vector 36 Occ=0.000000D+00 E= 3.058970D-01 Symmetry=ag 7238 MO Center= 3.2D-18, -4.6D-18, 6.1D-19, r^2= 1.9D+00 7239 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7240 ----- ------------ --------------- ----- ------------ --------------- 7241 37 1.013643 5 Xe dyy 34 -0.742129 5 Xe dxx 7242 31 0.347011 5 Xe dyy 39 -0.271777 5 Xe dzz 7243 28 -0.253923 5 Xe dxx 7244 7245 Vector 37 Occ=0.000000D+00 E= 1.150899D+00 Symmetry=ag 7246 MO Center= 7.8D-19, -8.1D-19, 8.7D-19, r^2= 2.8D+00 7247 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7248 ----- ------------ --------------- ----- ------------ --------------- 7249 6 5.813424 5 Xe s 34 -2.744531 5 Xe dxx 7250 37 -2.744537 5 Xe dyy 39 -2.744525 5 Xe dzz 7251 28 1.507117 5 Xe dxx 31 1.507115 5 Xe dyy 7252 33 1.507119 5 Xe dzz 5 -1.356134 5 Xe s 7253 4 1.258465 5 Xe s 2 -0.153697 5 Xe s 7254 7255 7256 center of mass 7257 -------------- 7258 x = 0.00000000 y = 0.00000000 z = 0.00000000 7259 7260 moments of inertia (a.u.) 7261 ------------------ 7262 0.000000000000 0.000000000000 0.000000000000 7263 0.000000000000 0.000000000000 0.000000000000 7264 0.000000000000 0.000000000000 0.000000000000 7265 7266 Multipole analysis of the density 7267 --------------------------------- 7268 7269 L x y z total alpha beta nuclear 7270 - - - - ----- ----- ---- ------- 7271 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 7272 7273 1 1 0 0 0.000000 0.000000 0.000000 0.000000 7274 1 0 1 0 0.000000 0.000000 0.000000 0.000000 7275 1 0 0 1 0.000000 0.000000 0.000000 0.000000 7276 7277 2 2 0 0 -21.041704 -10.520852 -10.520852 0.000000 7278 2 1 1 0 0.000000 0.000000 0.000000 0.000000 7279 2 1 0 1 0.000000 0.000000 0.000000 0.000000 7280 2 0 2 0 -21.041480 -10.520740 -10.520740 0.000000 7281 2 0 1 1 0.000000 0.000000 0.000000 0.000000 7282 2 0 0 2 -21.041927 -10.520964 -10.520964 0.000000 7283 7284 NWChem TDDFT Module 7285 ------------------- 7286 7287 7288 General Information 7289 ------------------- 7290 No. of orbitals : 78 7291 Alpha orbitals : 39 7292 Beta orbitals : 39 7293 Alpha frozen cores : 0 7294 Beta frozen cores : 0 7295 Alpha frozen virtuals : 0 7296 Beta frozen virtuals : 0 7297 Spin multiplicity : 1 7298 Number of AO functions : 39 7299 Use of symmetry is : off 7300 Symmetry adaption is : on 7301 Schwarz screening : 0.10D-07 7302 7303 XC Information 7304 -------------- 7305 RevPBE Exchange Functional 1.00 7306 7307 TDDFT Information 7308 ----------------- 7309 Calculation type : Tamm-Dancoff TDDFT 7310 Wavefunction type : Restricted singlets & triplets 7311 No. of electrons : 54 7312 Alpha electrons : 27 7313 Beta electrons : 27 7314 No. of roots : 1 7315 Max subspacesize : 4200 7316 Max iterations : 100 7317 Target root : 1 7318 Target symmetry : none 7319 Symmetry restriction : off 7320 Algorithm : Optimal 7321 Davidson threshold : 0.10D-03 7322 7323 Memory Information 7324 ------------------ 7325 Available GA space size is 26212879 doubles 7326 Available MA space size is 26208370 doubles 7327 Length of a trial vector is 324 7328 Algorithm : Incore multiple tensor contraction 7329 Estimated peak GA usage is 4099455 doubles 7330 Estimated peak MA usage is 600 doubles 7331 7332 1 smallest eigenvalue differences (eV) 7333-------------------------------------------------------- 7334 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 7335-------------------------------------------------------- 7336 1 1 27 28 b2u -0.267 0.172 11.954 7337-------------------------------------------------------- 7338 7339 Entering Davidson iterations 7340 Restricted singlet excited states 7341 7342 Iter NTrls NConv DeltaV DeltaE Time 7343 ---- ------ ------ --------- --------- --------- 7344 1 1 0 0.21E-01 0.10+100 3.3 7345 2 2 0 0.12E-01 0.62E-03 3.3 7346 3 3 0 0.13E-03 0.17E-03 3.3 7347 4 4 1 0.16E-05 0.37E-08 3.3 7348 ---- ------ ------ --------- --------- --------- 7349 Convergence criterion met 7350 7351 Ground state ag -7230.712158398719 a.u. 7352 7353 ---------------------------------------------------------------------------- 7354 Root 1 singlet b2u 0.451766731 a.u. 12.2932 eV 7355 ---------------------------------------------------------------------------- 7356 Transition Moments X 0.00000 Y 1.04740 Z 0.00000 7357 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 7358 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 7359 Dipole Oscillator Strength 0.33040 7360 7361 Occ. 27 b2u --- Virt. 28 ag -0.99891 7362 7363 Target root = 1 7364 Target symmetry = none 7365 Ground state energy = -7230.712158398719 7366 Excitation energy = 0.451766730604 7367 Excited state energy = -7230.260391668116 7368 7369 7370 1 smallest eigenvalue differences (eV) 7371-------------------------------------------------------- 7372 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 7373-------------------------------------------------------- 7374 1 1 27 28 b2u -0.267 0.172 11.954 7375-------------------------------------------------------- 7376 7377 Entering Davidson iterations 7378 Restricted triplet excited states 7379 7380 Iter NTrls NConv DeltaV DeltaE Time 7381 ---- ------ ------ --------- --------- --------- 7382 1 1 0 0.18E-01 0.10+100 3.3 7383 2 2 0 0.43E-02 0.87E-03 3.3 7384 3 3 0 0.14E-03 0.54E-04 3.3 7385 4 4 1 0.25E-06 0.14E-07 3.3 7386 ---- ------ ------ --------- --------- --------- 7387 Convergence criterion met 7388 7389 Ground state ag -7230.712158398719 a.u. 7390 7391 ---------------------------------------------------------------------------- 7392 Root 1 triplet b2u 0.424264679 a.u. 11.5448 eV 7393 ---------------------------------------------------------------------------- 7394 Transition Moments Spin forbidden 7395 Oscillator Strength Spin forbidden 7396 7397 Occ. 27 b2u --- Virt. 28 ag 0.99652 7398 7399 Target root = 1 7400 Target symmetry = none 7401 Ground state energy = -7230.712158398719 7402 Excitation energy = 0.424264679293 7403 Excited state energy = -7230.287893719425 7404 7405 7406 Task times cpu: 39.1s wall: 39.1s 7407 7408 7409 NWChem Input Module 7410 ------------------- 7411 7412 7413 7414 NWChem DFT Module 7415 ----------------- 7416 7417 7418 7419 7420 Summary of "ao basis" -> "ao basis" (cartesian) 7421 ------------------------------------------------------------------------------ 7422 Tag Description Shells Functions and Types 7423 ---------------- ------------------------------ ------ --------------------- 7424 Xe user specified 14 39 6s5p3d 7425 7426 7427 Symmetry analysis of basis 7428 -------------------------- 7429 7430 ag 15 7431 au 0 7432 b1g 3 7433 b1u 5 7434 b2g 3 7435 b2u 5 7436 b3g 3 7437 b3u 5 7438 7439 Caching 1-el integrals 7440 7441 General Information 7442 ------------------- 7443 SCF calculation type: DFT 7444 Wavefunction type: closed shell. 7445 No. of atoms : 5 7446 No. of electrons : 54 7447 Alpha electrons : 27 7448 Beta electrons : 27 7449 Charge : 0 7450 Spin multiplicity: 1 7451 Use of symmetry is: off; symmetry adaption is: on 7452 Maximum number of iterations: 30 7453 AO basis - number of functions: 39 7454 number of shells: 14 7455 Convergence on energy requested: 1.00D-06 7456 Convergence on density requested: 1.00D-05 7457 Convergence on gradient requested: 5.00D-04 7458 7459 XC Information 7460 -------------- 7461 RPBE Exchange Functional 1.000 7462 7463 Grid Information 7464 ---------------- 7465 Grid used for XC integration: medium 7466 Radial quadrature: Mura-Knowles 7467 Angular quadrature: Lebedev. 7468 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 7469 --- ---------- --------- --------- --------- 7470 bq 0.00 0 0.0 0 7471 Xe 1.40 123 6.0 590 7472 Grid pruning is: on 7473 Number of quadrature shells: 123 7474 Spatial weights used: Erf1 7475 7476 Convergence Information 7477 ----------------------- 7478 Convergence aids based upon iterative change in 7479 total energy or number of iterations. 7480 Levelshifting, if invoked, occurs when the 7481 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 7482 DIIS, if invoked, will attempt to extrapolate 7483 using up to (NFOCK): 10 stored Fock matrices. 7484 7485 Damping( 0%) Levelshifting(0.5) DIIS 7486 --------------- ------------------- --------------- 7487 dE on: start ASAP start 7488 dE off: 2 iters 30 iters 30 iters 7489 7490 7491 Screening Tolerance Information 7492 ------------------------------- 7493 Density screening/tol_rho: 1.00D-10 7494 AO Gaussian exp screening on grid/accAOfunc: 14 7495 CD Gaussian exp screening on grid/accCDfunc: 20 7496 XC Gaussian exp screening on grid/accXCfunc: 20 7497 Schwarz screening/accCoul: 1.00D-08 7498 7499 7500 Superposition of Atomic Density Guess 7501 ------------------------------------- 7502 7503 Sum of atomic energies: -7231.25406038 7504 7505 Non-variational initial energy 7506 ------------------------------ 7507 7508 Total energy = -7231.254059 7509 1-e energy = -9930.471514 7510 2-e energy = 2699.217456 7511 HOMO = -0.458175 7512 LUMO = 0.296206 7513 7514 7515 Symmetry analysis of molecular orbitals - initial 7516 ------------------------------------------------- 7517 7518 Numbering of irreducible representations: 7519 7520 1 ag 2 au 3 b1g 4 b1u 5 b2g 7521 6 b2u 7 b3g 8 b3u 7522 7523 Orbital symmetries: 7524 7525 1 ag 2 ag 3 b1u 4 b3u 5 b2u 7526 6 ag 7 b1u 8 b3u 9 b2u 10 ag 7527 11 b2g 12 b3g 13 b1g 14 ag 15 ag 7528 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 7529 21 b3g 22 b1g 23 ag 24 ag 25 b1u 7530 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 7531 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 7532 36 ag 37 ag 7533 7534 Time after variat. SCF: 483.4 7535 Time prior to 1st pass: 483.4 7536 7537 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 7538 Record size in doubles = 12289 No. of grid_pts per rec = 3070 7539 Max. records in memory = 27 Max. recs in file = ********* 7540 7541 7542 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 7543 7544 Symmetry fudging 7545 7546 Memory utilization after 1st SCF pass: 7547 Heap Space remaining (MW): 12.77 12769388 7548 Stack Space remaining (MW): 13.11 13106872 7549 7550 convergence iter energy DeltaE RMS-Dens Diis-err time 7551 ---------------- ----- ----------------- --------- --------- --------- ------ 7552 d= 0,ls=0.0,diis 1 -7230.7941676833 -7.23D+03 1.34D-02 3.33D+00 485.3 7553 7554 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 7555 7556 Symmetry fudging 7557 d= 0,ls=0.0,diis 2 -7230.8001810936 -6.01D-03 2.01D-03 1.66D-03 487.1 7558 7559 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 7560 7561 Symmetry fudging 7562 d= 0,ls=0.0,diis 3 -7230.8001957572 -1.47D-05 1.03D-03 2.10D-04 488.9 7563 7564 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 7565 7566 Symmetry fudging 7567 d= 0,ls=0.0,diis 4 -7230.8002247579 -2.90D-05 2.45D-04 1.73D-05 490.7 7568 7569 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 7570 7571 Symmetry fudging 7572 d= 0,ls=0.0,diis 5 -7230.8002277824 -3.02D-06 7.24D-06 1.20D-08 492.6 7573 7574 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 7575 7576 Symmetry fudging 7577 d= 0,ls=0.0,diis 6 -7230.8002277852 -2.79D-09 2.24D-08 6.10D-12 494.4 7578 7579 7580 Total DFT energy = -7230.800227785150 7581 One electron energy = -9929.920811714515 7582 Coulomb energy = 2877.468147130783 7583 Exchange-Corr. energy = -178.347563201418 7584 Nuclear repulsion energy = 0.000000000000 7585 7586 Numeric. integr. density = 54.000000171359 7587 7588 Total iterative time = 11.0s 7589 7590 7591 7592 Occupations of the irreducible representations 7593 ---------------------------------------------- 7594 7595 irrep alpha beta 7596 -------- -------- -------- 7597 ag 9.0 9.0 7598 au 0.0 0.0 7599 b1g 2.0 2.0 7600 b1u 4.0 4.0 7601 b2g 2.0 2.0 7602 b2u 4.0 4.0 7603 b3g 2.0 2.0 7604 b3u 4.0 4.0 7605 7606 7607 DFT Final Molecular Orbital Analysis 7608 ------------------------------------ 7609 7610 Vector 17 Occ=2.000000D+00 E=-5.045069D+00 Symmetry=b3u 7611 MO Center= -5.4D-12, 3.9D-23, -4.5D-23, r^2= 1.9D-01 7612 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7613 ----- ------------ --------------- ----- ------------ --------------- 7614 13 1.188539 5 Xe px 10 0.732065 5 Xe px 7615 7 -0.214822 5 Xe px 7616 7617 Vector 18 Occ=2.000000D+00 E=-5.045067D+00 Symmetry=b2u 7618 MO Center= -3.4D-23, 4.8D-12, -3.4D-23, r^2= 1.9D-01 7619 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7620 ----- ------------ --------------- ----- ------------ --------------- 7621 14 1.188539 5 Xe py 11 0.732065 5 Xe py 7622 8 -0.214822 5 Xe py 7623 7624 Vector 19 Occ=2.000000D+00 E=-2.252113D+00 Symmetry=ag 7625 MO Center= -1.2D-17, 1.3D-18, -2.2D-17, r^2= 2.5D-01 7626 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7627 ----- ------------ --------------- ----- ------------ --------------- 7628 33 1.040636 5 Xe dzz 28 -0.761779 5 Xe dxx 7629 27 -0.417359 5 Xe dzz 22 0.305521 5 Xe dxx 7630 31 -0.278856 5 Xe dyy 7631 7632 Vector 20 Occ=2.000000D+00 E=-2.252112D+00 Symmetry=b2g 7633 MO Center= -4.1D-17, -9.0D-29, -4.1D-17, r^2= 2.5D-01 7634 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7635 ----- ------------ --------------- ----- ------------ --------------- 7636 30 1.866007 5 Xe dxz 24 -0.748384 5 Xe dxz 7637 7638 Vector 21 Occ=2.000000D+00 E=-2.252111D+00 Symmetry=b3g 7639 MO Center= 7.7D-29, 3.4D-17, -3.4D-17, r^2= 2.5D-01 7640 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7641 ----- ------------ --------------- ----- ------------ --------------- 7642 32 1.866007 5 Xe dyz 26 -0.748385 5 Xe dyz 7643 7644 Vector 22 Occ=2.000000D+00 E=-2.252109D+00 Symmetry=b1g 7645 MO Center= -3.5D-17, 3.4D-17, 7.7D-29, r^2= 2.5D-01 7646 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7647 ----- ------------ --------------- ----- ------------ --------------- 7648 29 1.866007 5 Xe dxy 23 -0.748385 5 Xe dxy 7649 7650 Vector 23 Occ=2.000000D+00 E=-2.252109D+00 Symmetry=ag 7651 MO Center= -1.6D-17, 1.9D-17, -2.6D-18, r^2= 2.5D-01 7652 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7653 ----- ------------ --------------- ----- ------------ --------------- 7654 31 1.040625 5 Xe dyy 28 -0.761809 5 Xe dxx 7655 25 -0.417355 5 Xe dyy 22 0.305533 5 Xe dxx 7656 33 -0.278817 5 Xe dzz 7657 7658 Vector 24 Occ=2.000000D+00 E=-6.259506D-01 Symmetry=ag 7659 MO Center= -1.8D-10, 1.7D-10, -1.8D-10, r^2= 1.2D+00 7660 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7661 ----- ------------ --------------- ----- ------------ --------------- 7662 5 0.696174 5 Xe s 4 0.619036 5 Xe s 7663 6 -0.451098 5 Xe s 3 -0.286605 5 Xe s 7664 7665 Vector 25 Occ=2.000000D+00 E=-2.674516D-01 Symmetry=b1u 7666 MO Center= -1.0D-20, 8.5D-21, 1.8D-10, r^2= 1.8D+00 7667 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7668 ----- ------------ --------------- ----- ------------ --------------- 7669 18 0.922127 5 Xe pz 15 0.553038 5 Xe pz 7670 21 0.258921 5 Xe pz 12 0.250332 5 Xe pz 7671 7672 Vector 26 Occ=2.000000D+00 E=-2.674405D-01 Symmetry=b3u 7673 MO Center= 1.8D-10, 8.4D-21, -1.0D-20, r^2= 1.8D+00 7674 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7675 ----- ------------ --------------- ----- ------------ --------------- 7676 16 0.922152 5 Xe px 13 0.553048 5 Xe px 7677 19 0.258895 5 Xe px 10 0.250336 5 Xe px 7678 7679 Vector 27 Occ=2.000000D+00 E=-2.674294D-01 Symmetry=b2u 7680 MO Center= -8.0D-21, -1.7D-10, -8.0D-21, r^2= 1.8D+00 7681 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7682 ----- ------------ --------------- ----- ------------ --------------- 7683 17 0.922176 5 Xe py 14 0.553058 5 Xe py 7684 20 0.258869 5 Xe py 11 0.250340 5 Xe py 7685 7686 Vector 28 Occ=0.000000D+00 E= 1.711009D-01 Symmetry=ag 7687 MO Center= 3.2D-18, -2.4D-18, 3.0D-18, r^2= 4.2D+00 7688 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7689 ----- ------------ --------------- ----- ------------ --------------- 7690 6 4.982083 5 Xe s 5 1.727886 5 Xe s 7691 34 -1.246236 5 Xe dxx 37 -1.246313 5 Xe dyy 7692 39 -1.246160 5 Xe dzz 4 0.764161 5 Xe s 7693 28 0.680963 5 Xe dxx 31 0.680938 5 Xe dyy 7694 33 0.680989 5 Xe dzz 3 -0.389362 5 Xe s 7695 7696 Vector 29 Occ=0.000000D+00 E= 2.016775D-01 Symmetry=b1u 7697 MO Center= 2.7D-22, -2.2D-22, -2.4D-13, r^2= 5.0D+00 7698 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7699 ----- ------------ --------------- ----- ------------ --------------- 7700 21 -1.335147 5 Xe pz 18 1.231858 5 Xe pz 7701 15 0.500298 5 Xe pz 12 0.214736 5 Xe pz 7702 7703 Vector 30 Occ=0.000000D+00 E= 2.017084D-01 Symmetry=b3u 7704 MO Center= -2.6D-13, -2.4D-22, 2.8D-22, r^2= 5.0D+00 7705 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7706 ----- ------------ --------------- ----- ------------ --------------- 7707 19 -1.335152 5 Xe px 16 1.231840 5 Xe px 7708 13 0.500288 5 Xe px 10 0.214731 5 Xe px 7709 7710 Vector 31 Occ=0.000000D+00 E= 2.017393D-01 Symmetry=b2u 7711 MO Center= 9.6D-23, 1.5D-14, 9.6D-23, r^2= 5.0D+00 7712 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7713 ----- ------------ --------------- ----- ------------ --------------- 7714 20 -1.335158 5 Xe py 17 1.231822 5 Xe py 7715 14 0.500277 5 Xe py 11 0.214726 5 Xe py 7716 7717 Vector 32 Occ=0.000000D+00 E= 3.058010D-01 Symmetry=ag 7718 MO Center= 2.4D-18, -3.3D-19, 5.3D-18, r^2= 1.9D+00 7719 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7720 ----- ------------ --------------- ----- ------------ --------------- 7721 39 1.013787 5 Xe dzz 34 -0.742044 5 Xe dxx 7722 33 0.346797 5 Xe dzz 37 -0.271479 5 Xe dyy 7723 28 -0.253977 5 Xe dxx 7724 7725 Vector 33 Occ=0.000000D+00 E= 3.058025D-01 Symmetry=b2g 7726 MO Center= 9.6D-18, -1.5D-28, 9.6D-18, r^2= 1.9D+00 7727 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7728 ----- ------------ --------------- ----- ------------ --------------- 7729 36 1.817743 5 Xe dxz 30 0.621958 5 Xe dxz 7730 24 -0.221917 5 Xe dxz 7731 7732 Vector 34 Occ=0.000000D+00 E= 3.058106D-01 Symmetry=b3g 7733 MO Center= 1.2D-28, -8.1D-18, 8.0D-18, r^2= 1.9D+00 7734 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7735 ----- ------------ --------------- ----- ------------ --------------- 7736 38 1.817743 5 Xe dyz 32 0.621958 5 Xe dyz 7737 26 -0.221917 5 Xe dyz 7738 7739 Vector 35 Occ=0.000000D+00 E= 3.058187D-01 Symmetry=b1g 7740 MO Center= 8.0D-18, -8.1D-18, 1.2D-28, r^2= 1.9D+00 7741 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7742 ----- ------------ --------------- ----- ------------ --------------- 7743 35 1.817743 5 Xe dxy 29 0.621957 5 Xe dxy 7744 23 -0.221917 5 Xe dxy 7745 7746 Vector 36 Occ=0.000000D+00 E= 3.058202D-01 Symmetry=ag 7747 MO Center= 3.2D-18, -4.6D-18, 6.2D-19, r^2= 1.9D+00 7748 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7749 ----- ------------ --------------- ----- ------------ --------------- 7750 37 1.013642 5 Xe dyy 34 -0.742137 5 Xe dxx 7751 31 0.346906 5 Xe dyy 39 -0.271769 5 Xe dzz 7752 28 -0.253849 5 Xe dxx 7753 7754 Vector 37 Occ=0.000000D+00 E= 1.148686D+00 Symmetry=ag 7755 MO Center= 8.2D-19, -8.1D-19, 8.9D-19, r^2= 2.8D+00 7756 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7757 ----- ------------ --------------- ----- ------------ --------------- 7758 6 5.799850 5 Xe s 34 -2.741666 5 Xe dxx 7759 37 -2.741672 5 Xe dyy 39 -2.741660 5 Xe dzz 7760 28 1.508118 5 Xe dxx 31 1.508115 5 Xe dyy 7761 33 1.508120 5 Xe dzz 5 -1.363727 5 Xe s 7762 4 1.261675 5 Xe s 2 -0.153591 5 Xe s 7763 7764 7765 center of mass 7766 -------------- 7767 x = 0.00000000 y = 0.00000000 z = 0.00000000 7768 7769 moments of inertia (a.u.) 7770 ------------------ 7771 0.000000000000 0.000000000000 0.000000000000 7772 0.000000000000 0.000000000000 0.000000000000 7773 0.000000000000 0.000000000000 0.000000000000 7774 7775 Multipole analysis of the density 7776 --------------------------------- 7777 7778 L x y z total alpha beta nuclear 7779 - - - - ----- ----- ---- ------- 7780 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 7781 7782 1 1 0 0 0.000000 0.000000 0.000000 0.000000 7783 1 0 1 0 0.000000 0.000000 0.000000 0.000000 7784 1 0 0 1 0.000000 0.000000 0.000000 0.000000 7785 7786 2 2 0 0 -21.057999 -10.529000 -10.529000 0.000000 7787 2 1 1 0 0.000000 0.000000 0.000000 0.000000 7788 2 1 0 1 0.000000 0.000000 0.000000 0.000000 7789 2 0 2 0 -21.057775 -10.528888 -10.528888 0.000000 7790 2 0 1 1 0.000000 0.000000 0.000000 0.000000 7791 2 0 0 2 -21.058224 -10.529112 -10.529112 0.000000 7792 7793 NWChem TDDFT Module 7794 ------------------- 7795 7796 7797 General Information 7798 ------------------- 7799 No. of orbitals : 78 7800 Alpha orbitals : 39 7801 Beta orbitals : 39 7802 Alpha frozen cores : 0 7803 Beta frozen cores : 0 7804 Alpha frozen virtuals : 0 7805 Beta frozen virtuals : 0 7806 Spin multiplicity : 1 7807 Number of AO functions : 39 7808 Use of symmetry is : off 7809 Symmetry adaption is : on 7810 Schwarz screening : 0.10D-07 7811 7812 XC Information 7813 -------------- 7814 RPBE Exchange Functional 1.00 7815 7816 TDDFT Information 7817 ----------------- 7818 Calculation type : Tamm-Dancoff TDDFT 7819 Wavefunction type : Restricted singlets & triplets 7820 No. of electrons : 54 7821 Alpha electrons : 27 7822 Beta electrons : 27 7823 No. of roots : 1 7824 Max subspacesize : 4200 7825 Max iterations : 100 7826 Target root : 1 7827 Target symmetry : none 7828 Symmetry restriction : off 7829 Algorithm : Optimal 7830 Davidson threshold : 0.10D-03 7831 7832 Memory Information 7833 ------------------ 7834 Available GA space size is 26212879 doubles 7835 Available MA space size is 26208370 doubles 7836 Length of a trial vector is 324 7837 Algorithm : Incore multiple tensor contraction 7838 Estimated peak GA usage is 4099455 doubles 7839 Estimated peak MA usage is 600 doubles 7840 7841 1 smallest eigenvalue differences (eV) 7842-------------------------------------------------------- 7843 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 7844-------------------------------------------------------- 7845 1 1 27 28 b2u -0.267 0.171 11.933 7846-------------------------------------------------------- 7847 7848 Entering Davidson iterations 7849 Restricted singlet excited states 7850 7851 Iter NTrls NConv DeltaV DeltaE Time 7852 ---- ------ ------ --------- --------- --------- 7853 1 1 0 0.21E-01 0.10+100 3.3 7854 2 2 0 0.12E-01 0.60E-03 3.3 7855 3 3 0 0.13E-03 0.17E-03 3.3 7856 4 4 1 0.16E-05 0.51E-08 3.3 7857 ---- ------ ------ --------- --------- --------- 7858 Convergence criterion met 7859 7860 Ground state ag -7230.800227785150 a.u. 7861 7862 ---------------------------------------------------------------------------- 7863 Root 1 singlet b2u 0.452367514 a.u. 12.3096 eV 7864 ---------------------------------------------------------------------------- 7865 Transition Moments X 0.00000 Y 1.05051 Z 0.00000 7866 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 7867 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 7868 Dipole Oscillator Strength 0.33281 7869 7870 Occ. 27 b2u --- Virt. 28 ag -0.99890 7871 7872 Target root = 1 7873 Target symmetry = none 7874 Ground state energy = -7230.800227785150 7875 Excitation energy = 0.452367514457 7876 Excited state energy = -7230.347860270693 7877 7878 7879 1 smallest eigenvalue differences (eV) 7880-------------------------------------------------------- 7881 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 7882-------------------------------------------------------- 7883 1 1 27 28 b2u -0.267 0.171 11.933 7884-------------------------------------------------------- 7885 7886 Entering Davidson iterations 7887 Restricted triplet excited states 7888 7889 Iter NTrls NConv DeltaV DeltaE Time 7890 ---- ------ ------ --------- --------- --------- 7891 1 1 0 0.20E-01 0.10+100 3.3 7892 2 2 0 0.49E-02 0.97E-03 3.3 7893 3 3 0 0.15E-03 0.62E-04 3.3 7894 4 4 1 0.28E-06 0.88E-08 3.3 7895 ---- ------ ------ --------- --------- --------- 7896 Convergence criterion met 7897 7898 Ground state ag -7230.800227785150 a.u. 7899 7900 ---------------------------------------------------------------------------- 7901 Root 1 triplet b2u 0.424795197 a.u. 11.5593 eV 7902 ---------------------------------------------------------------------------- 7903 Transition Moments Spin forbidden 7904 Oscillator Strength Spin forbidden 7905 7906 Occ. 27 b2u --- Virt. 28 ag 0.99605 7907 Occ. 27 b2u --- Virt. 36 ag 0.05160 7908 7909 Target root = 1 7910 Target symmetry = none 7911 Ground state energy = -7230.800227785150 7912 Excitation energy = 0.424795196772 7913 Excited state energy = -7230.375432588378 7914 7915 7916 Task times cpu: 39.2s wall: 39.2s 7917 7918 7919 NWChem Input Module 7920 ------------------- 7921 7922 7923 7924 NWChem DFT Module 7925 ----------------- 7926 7927 7928 7929 7930 Summary of "ao basis" -> "ao basis" (cartesian) 7931 ------------------------------------------------------------------------------ 7932 Tag Description Shells Functions and Types 7933 ---------------- ------------------------------ ------ --------------------- 7934 Xe user specified 14 39 6s5p3d 7935 7936 7937 Symmetry analysis of basis 7938 -------------------------- 7939 7940 ag 15 7941 au 0 7942 b1g 3 7943 b1u 5 7944 b2g 3 7945 b2u 5 7946 b3g 3 7947 b3u 5 7948 7949 int_init: cando_txs set to always be F 7950 Caching 1-el integrals 7951 7952 General Information 7953 ------------------- 7954 SCF calculation type: DFT 7955 Wavefunction type: closed shell. 7956 No. of atoms : 5 7957 No. of electrons : 54 7958 Alpha electrons : 27 7959 Beta electrons : 27 7960 Charge : 0 7961 Spin multiplicity: 1 7962 Use of symmetry is: off; symmetry adaption is: on 7963 Maximum number of iterations: 30 7964 This is a Direct SCF calculation. 7965 AO basis - number of functions: 39 7966 number of shells: 14 7967 Convergence on energy requested: 1.00D-06 7968 Convergence on density requested: 1.00D-05 7969 Convergence on gradient requested: 5.00D-04 7970 7971 XC Information 7972 -------------- 7973 Hartree-Fock (Exact) Exchange 1.000 7974 LC-wPBE(h)Exchange Functional 1.000 7975 7976 Range-Separation Parameters 7977 --------------------------- 7978 Alpha : 0.00 7979 Beta : 1.00 7980 Gamma : 0.30 7981 Short-Range HF : F 7982 7983 Grid Information 7984 ---------------- 7985 Grid used for XC integration: medium 7986 Radial quadrature: Mura-Knowles 7987 Angular quadrature: Lebedev. 7988 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 7989 --- ---------- --------- --------- --------- 7990 bq 0.00 0 0.0 0 7991 Xe 1.40 123 6.0 590 7992 Grid pruning is: on 7993 Number of quadrature shells: 123 7994 Spatial weights used: Erf1 7995 7996 Convergence Information 7997 ----------------------- 7998 Convergence aids based upon iterative change in 7999 total energy or number of iterations. 8000 Levelshifting, if invoked, occurs when the 8001 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 8002 DIIS, if invoked, will attempt to extrapolate 8003 using up to (NFOCK): 10 stored Fock matrices. 8004 8005 Damping( 0%) Levelshifting(0.5) DIIS 8006 --------------- ------------------- --------------- 8007 dE on: start ASAP start 8008 dE off: 2 iters 30 iters 30 iters 8009 8010 8011 Screening Tolerance Information 8012 ------------------------------- 8013 Density screening/tol_rho: 1.00D-10 8014 AO Gaussian exp screening on grid/accAOfunc: 14 8015 CD Gaussian exp screening on grid/accCDfunc: 20 8016 XC Gaussian exp screening on grid/accXCfunc: 20 8017 Schwarz screening/accCoul: 1.00D-08 8018 8019 8020 Superposition of Atomic Density Guess 8021 ------------------------------------- 8022 8023 Sum of atomic energies: -7231.25406038 8024 8025 Non-variational initial energy 8026 ------------------------------ 8027 8028 Total energy = -7231.254059 8029 1-e energy = -9930.471514 8030 2-e energy = 2699.217456 8031 HOMO = -0.458175 8032 LUMO = 0.296206 8033 8034 8035 Symmetry analysis of molecular orbitals - initial 8036 ------------------------------------------------- 8037 8038 Numbering of irreducible representations: 8039 8040 1 ag 2 au 3 b1g 4 b1u 5 b2g 8041 6 b2u 7 b3g 8 b3u 8042 8043 Orbital symmetries: 8044 8045 1 ag 2 ag 3 b1u 4 b3u 5 b2u 8046 6 ag 7 b1u 8 b3u 9 b2u 10 ag 8047 11 b2g 12 b3g 13 b1g 14 ag 15 ag 8048 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 8049 21 b3g 22 b1g 23 ag 24 ag 25 b1u 8050 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 8051 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 8052 36 ag 37 ag 8053 8054 Time after variat. SCF: 521.4 8055 Time prior to 1st pass: 521.4 8056 8057 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 8058 Record size in doubles = 12289 No. of grid_pts per rec = 3070 8059 Max. records in memory = 27 Max. recs in file = ********* 8060 8061 8062 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 8063 8064 Symmetry fudging 8065 8066 Memory utilization after 1st SCF pass: 8067 Heap Space remaining (MW): 12.77 12774738 8068 Stack Space remaining (MW): 13.11 13106872 8069 8070 convergence iter energy DeltaE RMS-Dens Diis-err time 8071 ---------------- ----- ----------------- --------- --------- --------- ------ 8072 d= 0,ls=0.0,diis 1 -7230.5376107296 -7.23D+03 1.21D-02 3.86D+00 522.9 8073 8074 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 8075 8076 Symmetry fudging 8077 d= 0,ls=0.0,diis 2 -7230.5430785293 -5.47D-03 1.35D-03 1.41D-03 524.4 8078 8079 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 8080 8081 Symmetry fudging 8082 d= 0,ls=0.0,diis 3 -7230.5430920569 -1.35D-05 1.52D-04 6.05D-06 525.9 8083 8084 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 8085 8086 Symmetry fudging 8087 d= 0,ls=0.0,diis 4 -7230.5430926195 -5.63D-07 3.43D-05 5.18D-07 527.4 8088 8089 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 8090 8091 Symmetry fudging 8092 d= 0,ls=0.0,diis 5 -7230.5430926664 -4.68D-08 3.73D-06 3.12D-09 528.9 8093 8094 8095 Total DFT energy = -7230.543092666350 8096 One electron energy = -9930.075469332651 8097 Coulomb energy = 2877.624244514702 8098 Exchange-Corr. energy = -178.091867848401 8099 Nuclear repulsion energy = 0.000000000000 8100 8101 Numeric. integr. density = 54.000000168272 8102 8103 Total iterative time = 7.5s 8104 8105 8106 8107 Occupations of the irreducible representations 8108 ---------------------------------------------- 8109 8110 irrep alpha beta 8111 -------- -------- -------- 8112 ag 9.0 9.0 8113 au 0.0 0.0 8114 b1g 2.0 2.0 8115 b1u 4.0 4.0 8116 b2g 2.0 2.0 8117 b2u 4.0 4.0 8118 b3g 2.0 2.0 8119 b3u 4.0 4.0 8120 8121 8122 DFT Final Molecular Orbital Analysis 8123 ------------------------------------ 8124 8125 Vector 17 Occ=2.000000D+00 E=-5.212504D+00 Symmetry=b3u 8126 MO Center= -4.5D-10, 2.6D-19, -3.0D-19, r^2= 1.9D-01 8127 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8128 ----- ------------ --------------- ----- ------------ --------------- 8129 13 1.188087 5 Xe px 10 0.731997 5 Xe px 8130 7 -0.214820 5 Xe px 8131 8132 Vector 18 Occ=2.000000D+00 E=-5.212503D+00 Symmetry=b2u 8133 MO Center= -2.3D-19, 4.0D-10, -2.3D-19, r^2= 1.9D-01 8134 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8135 ----- ------------ --------------- ----- ------------ --------------- 8136 14 1.188087 5 Xe py 11 0.731997 5 Xe py 8137 8 -0.214820 5 Xe py 8138 8139 Vector 19 Occ=2.000000D+00 E=-2.411651D+00 Symmetry=ag 8140 MO Center= -1.3D-24, 4.1D-25, 1.7D-24, r^2= 2.5D-01 8141 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8142 ----- ------------ --------------- ----- ------------ --------------- 8143 33 1.040300 5 Xe dzz 28 -0.761566 5 Xe dxx 8144 27 -0.417293 5 Xe dzz 22 0.305485 5 Xe dxx 8145 31 -0.278734 5 Xe dyy 8146 8147 Vector 20 Occ=2.000000D+00 E=-2.411650D+00 Symmetry=b2g 8148 MO Center= -2.4D-20, -5.2D-30, -2.3D-20, r^2= 2.5D-01 8149 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8150 ----- ------------ --------------- ----- ------------ --------------- 8151 30 1.865422 5 Xe dxz 24 -0.748271 5 Xe dxz 8152 8153 Vector 21 Occ=2.000000D+00 E=-2.411649D+00 Symmetry=b3g 8154 MO Center= 4.3D-30, 2.1D-20, -1.8D-20, r^2= 2.5D-01 8155 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8156 ----- ------------ --------------- ----- ------------ --------------- 8157 32 1.865422 5 Xe dyz 26 -0.748271 5 Xe dyz 8158 8159 Vector 22 Occ=2.000000D+00 E=-2.411648D+00 Symmetry=b1g 8160 MO Center= -1.8D-20, 2.0D-20, 4.4D-30, r^2= 2.5D-01 8161 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8162 ----- ------------ --------------- ----- ------------ --------------- 8163 29 1.865422 5 Xe dxy 23 -0.748271 5 Xe dxy 8164 8165 Vector 23 Occ=2.000000D+00 E=-2.411647D+00 Symmetry=ag 8166 MO Center= 5.1D-25, 6.2D-25, 2.0D-25, r^2= 2.5D-01 8167 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8168 ----- ------------ --------------- ----- ------------ --------------- 8169 31 1.040308 5 Xe dyy 28 -0.761545 5 Xe dxx 8170 25 -0.417296 5 Xe dyy 22 0.305476 5 Xe dxx 8171 33 -0.278763 5 Xe dzz 8172 8173 Vector 24 Occ=2.000000D+00 E=-7.947217D-01 Symmetry=ag 8174 MO Center= -9.6D-11, 8.8D-11, -9.6D-11, r^2= 1.2D+00 8175 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8176 ----- ------------ --------------- ----- ------------ --------------- 8177 5 0.662208 5 Xe s 4 0.607424 5 Xe s 8178 6 -0.523557 5 Xe s 3 -0.279760 5 Xe s 8179 8180 Vector 25 Occ=2.000000D+00 E=-3.968985D-01 Symmetry=b1u 8181 MO Center= 2.0D-20, -2.0D-20, 8.7D-11, r^2= 1.8D+00 8182 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8183 ----- ------------ --------------- ----- ------------ --------------- 8184 18 0.933744 5 Xe pz 15 0.558459 5 Xe pz 8185 12 0.252812 5 Xe pz 21 0.246276 5 Xe pz 8186 8187 Vector 26 Occ=2.000000D+00 E=-3.968881D-01 Symmetry=b3u 8188 MO Center= 8.7D-11, -2.0D-20, 2.0D-20, r^2= 1.8D+00 8189 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8190 ----- ------------ --------------- ----- ------------ --------------- 8191 16 0.933766 5 Xe px 13 0.558468 5 Xe px 8192 10 0.252816 5 Xe px 19 0.246251 5 Xe px 8193 8194 Vector 27 Occ=2.000000D+00 E=-3.968778D-01 Symmetry=b2u 8195 MO Center= 2.0D-20, -7.9D-11, 1.9D-20, r^2= 1.8D+00 8196 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8197 ----- ------------ --------------- ----- ------------ --------------- 8198 17 0.933789 5 Xe py 14 0.558477 5 Xe py 8199 11 0.252820 5 Xe py 20 0.246227 5 Xe py 8200 8201 Vector 28 Occ=0.000000D+00 E= 2.756202D-01 Symmetry=ag 8202 MO Center= -1.1D-09, 7.3D-10, -1.1D-10, r^2= 4.2D+00 8203 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8204 ----- ------------ --------------- ----- ------------ --------------- 8205 6 5.037584 5 Xe s 5 1.719954 5 Xe s 8206 34 -1.277204 5 Xe dxx 37 -1.277272 5 Xe dyy 8207 39 -1.277137 5 Xe dzz 4 0.802151 5 Xe s 8208 28 0.704373 5 Xe dxx 31 0.704350 5 Xe dyy 8209 33 0.704396 5 Xe dzz 3 -0.393922 5 Xe s 8210 8211 Vector 29 Occ=0.000000D+00 E= 3.085546D-01 Symmetry=b1u 8212 MO Center= 2.0D-21, -1.7D-21, 1.1D-10, r^2= 5.0D+00 8213 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8214 ----- ------------ --------------- ----- ------------ --------------- 8215 21 -1.337538 5 Xe pz 18 1.223079 5 Xe pz 8216 15 0.495312 5 Xe pz 12 0.212538 5 Xe pz 8217 8218 Vector 30 Occ=0.000000D+00 E= 3.085852D-01 Symmetry=b3u 8219 MO Center= 1.1D-09, -1.3D-20, 1.6D-20, r^2= 5.0D+00 8220 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8221 ----- ------------ --------------- ----- ------------ --------------- 8222 19 -1.337542 5 Xe px 16 1.223062 5 Xe px 8223 13 0.495302 5 Xe px 10 0.212533 5 Xe px 8224 8225 Vector 31 Occ=0.000000D+00 E= 3.086158D-01 Symmetry=b2u 8226 MO Center= 9.7D-21, -7.3D-10, 9.8D-21, r^2= 5.0D+00 8227 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8228 ----- ------------ --------------- ----- ------------ --------------- 8229 20 -1.337547 5 Xe py 17 1.223044 5 Xe py 8230 14 0.495291 5 Xe py 11 0.212528 5 Xe py 8231 8232 Vector 32 Occ=0.000000D+00 E= 4.279251D-01 Symmetry=ag 8233 MO Center= -7.5D-27, -2.3D-26, 2.4D-26, r^2= 1.9D+00 8234 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8235 ----- ------------ --------------- ----- ------------ --------------- 8236 39 1.013773 5 Xe dzz 34 -0.742023 5 Xe dxx 8237 33 0.347777 5 Xe dzz 37 -0.271509 5 Xe dyy 8238 28 -0.254679 5 Xe dxx 8239 8240 Vector 33 Occ=0.000000D+00 E= 4.279266D-01 Symmetry=b2g 8241 MO Center= 8.5D-36, 4.1D-38, 1.0D-34, r^2= 1.9D+00 8242 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8243 ----- ------------ --------------- ----- ------------ --------------- 8244 36 1.817720 5 Xe dxz 30 0.623703 5 Xe dxz 8245 24 -0.222660 5 Xe dxz 8246 8247 Vector 34 Occ=0.000000D+00 E= 4.279346D-01 Symmetry=b3g 8248 MO Center= -1.5D-36, -2.2D-35, 3.7D-35, r^2= 1.9D+00 8249 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8250 ----- ------------ --------------- ----- ------------ --------------- 8251 38 1.817720 5 Xe dyz 32 0.623703 5 Xe dyz 8252 26 -0.222660 5 Xe dyz 8253 8254 Vector 35 Occ=0.000000D+00 E= 4.279427D-01 Symmetry=b1g 8255 MO Center= 3.3D-35, -7.3D-35, -2.5D-38, r^2= 1.9D+00 8256 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8257 ----- ------------ --------------- ----- ------------ --------------- 8258 35 1.817720 5 Xe dxy 29 0.623702 5 Xe dxy 8259 23 -0.222660 5 Xe dxy 8260 8261 Vector 36 Occ=0.000000D+00 E= 4.279442D-01 Symmetry=ag 8262 MO Center= 6.2D-26, 5.0D-26, 7.2D-27, r^2= 1.9D+00 8263 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8264 ----- ------------ --------------- ----- ------------ --------------- 8265 37 1.013629 5 Xe dyy 34 -0.742139 5 Xe dxx 8266 31 0.347873 5 Xe dyy 39 -0.271732 5 Xe dzz 8267 28 -0.254572 5 Xe dxx 8268 8269 Vector 37 Occ=0.000000D+00 E= 1.282179D+00 Symmetry=ag 8270 MO Center= -3.3D-24, 1.1D-24, -8.1D-26, r^2= 2.7D+00 8271 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8272 ----- ------------ --------------- ----- ------------ --------------- 8273 6 5.759394 5 Xe s 34 -2.735491 5 Xe dxx 8274 37 -2.735497 5 Xe dyy 39 -2.735485 5 Xe dzz 8275 28 1.525292 5 Xe dxx 31 1.525290 5 Xe dyy 8276 33 1.525294 5 Xe dzz 5 -1.401776 5 Xe s 8277 4 1.296081 5 Xe s 2 -0.153288 5 Xe s 8278 8279 8280 center of mass 8281 -------------- 8282 x = 0.00000000 y = 0.00000000 z = 0.00000000 8283 8284 moments of inertia (a.u.) 8285 ------------------ 8286 0.000000000000 0.000000000000 0.000000000000 8287 0.000000000000 0.000000000000 0.000000000000 8288 0.000000000000 0.000000000000 0.000000000000 8289 8290 Multipole analysis of the density 8291 --------------------------------- 8292 8293 L x y z total alpha beta nuclear 8294 - - - - ----- ----- ---- ------- 8295 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 8296 8297 1 1 0 0 0.000000 0.000000 0.000000 0.000000 8298 1 0 1 0 0.000000 0.000000 0.000000 0.000000 8299 1 0 0 1 0.000000 0.000000 0.000000 0.000000 8300 8301 2 2 0 0 -20.941347 -10.470673 -10.470673 0.000000 8302 2 1 1 0 0.000000 0.000000 0.000000 0.000000 8303 2 1 0 1 0.000000 0.000000 0.000000 0.000000 8304 2 0 2 0 -20.941136 -10.470568 -10.470568 0.000000 8305 2 0 1 1 0.000000 0.000000 0.000000 0.000000 8306 2 0 0 2 -20.941558 -10.470779 -10.470779 0.000000 8307 8308 int_init: cando_txs set to always be F 8309 NWChem TDDFT Module 8310 ------------------- 8311 8312 8313 General Information 8314 ------------------- 8315 No. of orbitals : 78 8316 Alpha orbitals : 39 8317 Beta orbitals : 39 8318 Alpha frozen cores : 0 8319 Beta frozen cores : 0 8320 Alpha frozen virtuals : 0 8321 Beta frozen virtuals : 0 8322 Spin multiplicity : 1 8323 Number of AO functions : 39 8324 Use of symmetry is : off 8325 Symmetry adaption is : on 8326 Schwarz screening : 0.10D-07 8327 8328 XC Information 8329 -------------- 8330 Hartree-Fock (Exact) Exchange 1.00 8331 LC-wPBE(h)Exchange Functional 1.00 8332 8333 TDDFT Information 8334 ----------------- 8335 Calculation type : Tamm-Dancoff TDDFT 8336 Wavefunction type : Restricted singlets & triplets 8337 No. of electrons : 54 8338 Alpha electrons : 27 8339 Beta electrons : 27 8340 No. of roots : 1 8341 Max subspacesize : 4200 8342 Max iterations : 100 8343 Target root : 1 8344 Target symmetry : none 8345 Symmetry restriction : off 8346 Algorithm : Optimal 8347 Davidson threshold : 0.10D-03 8348 8349 Memory Information 8350 ------------------ 8351 Available GA space size is 26212879 doubles 8352 Available MA space size is 26213720 doubles 8353 Length of a trial vector is 324 8354 Algorithm : Incore multiple tensor contraction 8355 Estimated peak GA usage is 4099455 doubles 8356 Estimated peak MA usage is 600 doubles 8357 8358 1 smallest eigenvalue differences (eV) 8359-------------------------------------------------------- 8360 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 8361-------------------------------------------------------- 8362 1 1 27 28 b2u -0.397 0.276 18.300 8363-------------------------------------------------------- 8364 8365 Entering Davidson iterations 8366 Restricted singlet excited states 8367 8368 Iter NTrls NConv DeltaV DeltaE Time 8369 ---- ------ ------ --------- --------- --------- 8370 1 1 0 0.22E-01 0.10+100 3.8 8371 2 2 0 0.35E-02 0.47E-03 3.8 8372 3 3 0 0.48E-03 0.12E-04 3.8 8373 4 4 0 0.11E-03 0.81E-07 3.8 8374 5 5 1 0.57E-05 0.27E-08 3.8 8375 ---- ------ ------ --------- --------- --------- 8376 Convergence criterion met 8377 8378 Ground state ag -7230.543092666350 a.u. 8379 8380 ---------------------------------------------------------------------------- 8381 Root 1 singlet b2u 0.467114325 a.u. 12.7108 eV 8382 ---------------------------------------------------------------------------- 8383 Transition Moments X 0.00000 Y 1.04117 Z 0.00000 8384 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 8385 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 8386 Dipole Oscillator Strength 0.33758 8387 8388 Occ. 27 b2u --- Virt. 28 ag -0.99960 8389 8390 Target root = 1 8391 Target symmetry = none 8392 Ground state energy = -7230.543092666350 8393 Excitation energy = 0.467114324715 8394 Excited state energy = -7230.075978341635 8395 8396 8397 1 smallest eigenvalue differences (eV) 8398-------------------------------------------------------- 8399 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 8400-------------------------------------------------------- 8401 1 1 27 28 b2u -0.397 0.276 18.300 8402-------------------------------------------------------- 8403 8404 Entering Davidson iterations 8405 Restricted triplet excited states 8406 8407 Iter NTrls NConv DeltaV DeltaE Time 8408 ---- ------ ------ --------- --------- --------- 8409 1 1 0 0.43E-01 0.10+100 3.8 8410 2 2 0 0.75E-02 0.28E-02 3.8 8411 3 3 0 0.69E-02 0.15E-03 3.8 8412 4 4 0 0.28E-02 0.66E-04 3.8 8413 5 5 1 0.73E-04 0.23E-05 3.8 8414 ---- ------ ------ --------- --------- --------- 8415 Convergence criterion met 8416 8417 Ground state ag -7230.543092666350 a.u. 8418 8419 ---------------------------------------------------------------------------- 8420 Root 1 triplet b2u 0.438133917 a.u. 11.9222 eV 8421 ---------------------------------------------------------------------------- 8422 Transition Moments Spin forbidden 8423 Oscillator Strength Spin forbidden 8424 8425 Occ. 24 ag --- Virt. 31 b2u 0.06089 8426 Occ. 27 b2u --- Virt. 28 ag 0.99520 8427 8428 Target root = 1 8429 Target symmetry = none 8430 Ground state energy = -7230.543092666350 8431 Excitation energy = 0.438133917491 8432 Excited state energy = -7230.104958748860 8433 8434 8435 Task times cpu: 46.3s wall: 46.4s 8436 8437 8438 NWChem Input Module 8439 ------------------- 8440 8441 8442 xc_inp: hfexch multiplicative factor not found. 8443 8444 NWChem DFT Module 8445 ----------------- 8446 8447 8448 8449 8450 Summary of "ao basis" -> "ao basis" (cartesian) 8451 ------------------------------------------------------------------------------ 8452 Tag Description Shells Functions and Types 8453 ---------------- ------------------------------ ------ --------------------- 8454 Xe user specified 14 39 6s5p3d 8455 8456 8457 Symmetry analysis of basis 8458 -------------------------- 8459 8460 ag 15 8461 au 0 8462 b1g 3 8463 b1u 5 8464 b2g 3 8465 b2u 5 8466 b3g 3 8467 b3u 5 8468 8469 Caching 1-el integrals 8470 8471 General Information 8472 ------------------- 8473 SCF calculation type: DFT 8474 Wavefunction type: closed shell. 8475 No. of atoms : 5 8476 No. of electrons : 54 8477 Alpha electrons : 27 8478 Beta electrons : 27 8479 Charge : 0 8480 Spin multiplicity: 1 8481 Use of symmetry is: off; symmetry adaption is: on 8482 Maximum number of iterations: 30 8483 AO basis - number of functions: 39 8484 number of shells: 14 8485 Convergence on energy requested: 1.00D-06 8486 Convergence on density requested: 1.00D-05 8487 Convergence on gradient requested: 5.00D-04 8488 8489 XC Information 8490 -------------- 8491 Hartree-Fock (Exact) Exchange 1.000 8492 VWN I Correlation Functional 1.000 local 8493 8494 Grid Information 8495 ---------------- 8496 Grid used for XC integration: medium 8497 Radial quadrature: Mura-Knowles 8498 Angular quadrature: Lebedev. 8499 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 8500 --- ---------- --------- --------- --------- 8501 bq 0.00 0 0.0 0 8502 Xe 1.40 123 6.0 590 8503 Grid pruning is: on 8504 Number of quadrature shells: 123 8505 Spatial weights used: Erf1 8506 8507 Convergence Information 8508 ----------------------- 8509 Convergence aids based upon iterative change in 8510 total energy or number of iterations. 8511 Levelshifting, if invoked, occurs when the 8512 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 8513 DIIS, if invoked, will attempt to extrapolate 8514 using up to (NFOCK): 10 stored Fock matrices. 8515 8516 Damping( 0%) Levelshifting(0.5) DIIS 8517 --------------- ------------------- --------------- 8518 dE on: start ASAP start 8519 dE off: 2 iters 30 iters 30 iters 8520 8521 8522 Screening Tolerance Information 8523 ------------------------------- 8524 Density screening/tol_rho: 1.00D-10 8525 AO Gaussian exp screening on grid/accAOfunc: 14 8526 CD Gaussian exp screening on grid/accCDfunc: 20 8527 XC Gaussian exp screening on grid/accXCfunc: 20 8528 Schwarz screening/accCoul: 1.00D-08 8529 8530 8531 Superposition of Atomic Density Guess 8532 ------------------------------------- 8533 8534 Sum of atomic energies: -7231.25406038 8535 8536 Non-variational initial energy 8537 ------------------------------ 8538 8539 Total energy = -7231.254059 8540 1-e energy = -9930.471514 8541 2-e energy = 2699.217456 8542 HOMO = -0.458175 8543 LUMO = 0.296206 8544 8545 8546 Symmetry analysis of molecular orbitals - initial 8547 ------------------------------------------------- 8548 8549 Numbering of irreducible representations: 8550 8551 1 ag 2 au 3 b1g 4 b1u 5 b2g 8552 6 b2u 7 b3g 8 b3u 8553 8554 Orbital symmetries: 8555 8556 1 ag 2 ag 3 b1u 4 b3u 5 b2u 8557 6 ag 7 b1u 8 b3u 9 b2u 10 ag 8558 11 b2g 12 b3g 13 b1g 14 ag 15 ag 8559 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 8560 21 b3g 22 b1g 23 ag 24 ag 25 b1u 8561 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 8562 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 8563 36 ag 37 ag 8564 8565 Time after variat. SCF: 568.9 8566 Time prior to 1st pass: 568.9 8567 8568 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 8569 Record size in doubles = 12289 No. of grid_pts per rec = 3070 8570 Max. records in memory = 27 Max. recs in file = ********* 8571 8572 8573 !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated 8574 8575 Symmetry fudging 8576 8577 Memory utilization after 1st SCF pass: 8578 Heap Space remaining (MW): 12.77 12769388 8579 Stack Space remaining (MW): 13.11 13106872 8580 8581 convergence iter energy DeltaE RMS-Dens Diis-err time 8582 ---------------- ----- ----------------- --------- --------- --------- ------ 8583 d= 0,ls=0.0,diis 1 -7236.4627224771 -7.24D+03 5.77D-03 1.01D-02 570.9 8584 8585 !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated 8586 8587 Symmetry fudging 8588 d= 0,ls=0.0,diis 2 -7236.4638700323 -1.15D-03 8.72D-04 5.28D-04 572.8 8589 8590 !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated 8591 8592 Symmetry fudging 8593 d= 0,ls=0.0,diis 3 -7236.4639063341 -3.63D-05 1.49D-04 2.80D-06 574.7 8594 8595 !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated 8596 8597 Symmetry fudging 8598 d= 0,ls=0.0,diis 4 -7236.4639067029 -3.69D-07 1.10D-05 1.61D-08 576.6 8599 8600 !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated 8601 8602 Symmetry fudging 8603 d= 0,ls=0.0,diis 5 -7236.4639067052 -2.33D-09 6.21D-07 1.10D-10 578.5 8604 8605 8606 Total DFT energy = -7236.463906705249 8607 One electron energy = -9932.496481891572 8608 Coulomb energy = 2880.160712533085 8609 Exchange-Corr. energy = -184.128137346761 8610 Nuclear repulsion energy = 0.000000000000 8611 8612 Numeric. integr. density = 54.000000159502 8613 8614 Total iterative time = 9.6s 8615 8616 8617 8618 Occupations of the irreducible representations 8619 ---------------------------------------------- 8620 8621 irrep alpha beta 8622 -------- -------- -------- 8623 ag 9.0 9.0 8624 au 0.0 0.0 8625 b1g 2.0 2.0 8626 b1u 4.0 4.0 8627 b2g 2.0 2.0 8628 b2u 4.0 4.0 8629 b3g 2.0 2.0 8630 b3u 4.0 4.0 8631 8632 8633 DFT Final Molecular Orbital Analysis 8634 ------------------------------------ 8635 8636 Vector 17 Occ=2.000000D+00 E=-6.079209D+00 Symmetry=b3u 8637 MO Center= -3.9D-12, 8.6D-23, -1.0D-22, r^2= 1.9D-01 8638 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8639 ----- ------------ --------------- ----- ------------ --------------- 8640 13 1.191061 5 Xe px 10 0.729277 5 Xe px 8641 7 -0.213480 5 Xe px 8642 8643 Vector 18 Occ=2.000000D+00 E=-6.079207D+00 Symmetry=b2u 8644 MO Center= -8.6D-23, 3.9D-12, -8.6D-23, r^2= 1.9D-01 8645 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8646 ----- ------------ --------------- ----- ------------ --------------- 8647 14 1.191061 5 Xe py 11 0.729277 5 Xe py 8648 8 -0.213480 5 Xe py 8649 8650 Vector 19 Occ=2.000000D+00 E=-2.843630D+00 Symmetry=ag 8651 MO Center= 2.3D-28, -1.9D-28, -9.4D-28, r^2= 2.5D-01 8652 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8653 ----- ------------ --------------- ----- ------------ --------------- 8654 33 1.041915 5 Xe dzz 28 -0.762731 5 Xe dxx 8655 27 -0.414311 5 Xe dzz 22 0.303295 5 Xe dxx 8656 31 -0.279184 5 Xe dyy 8657 8658 Vector 20 Occ=2.000000D+00 E=-2.843630D+00 Symmetry=b2g 8659 MO Center= 6.8D-24, 3.8D-34, 7.5D-24, r^2= 2.5D-01 8660 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8661 ----- ------------ --------------- ----- ------------ --------------- 8662 30 1.868309 5 Xe dxz 24 -0.742922 5 Xe dxz 8663 8664 Vector 21 Occ=2.000000D+00 E=-2.843629D+00 Symmetry=b3g 8665 MO Center= -2.5D-34, -5.8D-24, 5.9D-24, r^2= 2.5D-01 8666 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8667 ----- ------------ --------------- ----- ------------ --------------- 8668 32 1.868309 5 Xe dyz 26 -0.742922 5 Xe dyz 8669 8670 Vector 22 Occ=2.000000D+00 E=-2.843628D+00 Symmetry=b1g 8671 MO Center= 5.8D-24, -6.4D-24, -2.6D-34, r^2= 2.5D-01 8672 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8673 ----- ------------ --------------- ----- ------------ --------------- 8674 29 1.868309 5 Xe dxy 23 -0.742922 5 Xe dxy 8675 8676 Vector 23 Occ=2.000000D+00 E=-2.843627D+00 Symmetry=ag 8677 MO Center= 5.8D-28, -2.1D-28, -1.1D-28, r^2= 2.5D-01 8678 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8679 ----- ------------ --------------- ----- ------------ --------------- 8680 31 1.041913 5 Xe dyy 28 -0.762737 5 Xe dxx 8681 25 -0.414310 5 Xe dyy 22 0.303298 5 Xe dxx 8682 33 -0.279176 5 Xe dzz 8683 8684 Vector 24 Occ=2.000000D+00 E=-9.963876D-01 Symmetry=ag 8685 MO Center= -1.3D-10, 1.6D-10, -8.8D-11, r^2= 1.2D+00 8686 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8687 ----- ------------ --------------- ----- ------------ --------------- 8688 5 0.696801 5 Xe s 4 0.522465 5 Xe s 8689 6 -0.473636 5 Xe s 3 -0.275084 5 Xe s 8690 8691 Vector 25 Occ=2.000000D+00 E=-5.048908D-01 Symmetry=b1u 8692 MO Center= -4.8D-21, 3.4D-21, 7.9D-11, r^2= 1.7D+00 8693 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8694 ----- ------------ --------------- ----- ------------ --------------- 8695 18 0.950135 5 Xe pz 15 0.561515 5 Xe pz 8696 12 0.251884 5 Xe pz 21 0.228232 5 Xe pz 8697 8698 Vector 26 Occ=2.000000D+00 E=-5.048812D-01 Symmetry=b3u 8699 MO Center= 1.2D-10, 5.3D-21, -7.5D-21, r^2= 1.7D+00 8700 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8701 ----- ------------ --------------- ----- ------------ --------------- 8702 16 0.950155 5 Xe px 13 0.561523 5 Xe px 8703 10 0.251888 5 Xe px 19 0.228210 5 Xe px 8704 8705 Vector 27 Occ=2.000000D+00 E=-5.048717D-01 Symmetry=b2u 8706 MO Center= -6.6D-21, -1.5D-10, -6.8D-21, r^2= 1.7D+00 8707 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8708 ----- ------------ --------------- ----- ------------ --------------- 8709 17 0.950174 5 Xe py 14 0.561531 5 Xe py 8710 11 0.251891 5 Xe py 20 0.228188 5 Xe py 8711 8712 Vector 28 Occ=0.000000D+00 E= 2.625561D-01 Symmetry=ag 8713 MO Center= -3.8D-10, -5.2D-12, 8.0D-11, r^2= 4.3D+00 8714 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8715 ----- ------------ --------------- ----- ------------ --------------- 8716 6 5.155054 5 Xe s 5 1.709561 5 Xe s 8717 34 -1.329296 5 Xe dxx 37 -1.329357 5 Xe dyy 8718 39 -1.329235 5 Xe dzz 4 0.762148 5 Xe s 8719 28 0.704120 5 Xe dxx 31 0.704099 5 Xe dyy 8720 33 0.704140 5 Xe dzz 3 -0.386473 5 Xe s 8721 8722 Vector 29 Occ=0.000000D+00 E= 3.040200D-01 Symmetry=b1u 8723 MO Center= 6.3D-13, -1.4D-12, -6.6D-11, r^2= 5.0D+00 8724 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8725 ----- ------------ --------------- ----- ------------ --------------- 8726 21 1.340733 5 Xe pz 18 -1.210379 5 Xe pz 8727 15 -0.485066 5 Xe pz 12 -0.206202 5 Xe pz 8728 8729 Vector 30 Occ=0.000000D+00 E= 3.040506D-01 Symmetry=b3u 8730 MO Center= 3.7D-10, -1.4D-12, 2.0D-12, r^2= 5.0D+00 8731 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8732 ----- ------------ --------------- ----- ------------ --------------- 8733 19 1.340736 5 Xe px 16 -1.210364 5 Xe px 8734 13 -0.485056 5 Xe px 10 -0.206198 5 Xe px 8735 8736 Vector 31 Occ=0.000000D+00 E= 3.040813D-01 Symmetry=b2u 8737 MO Center= 2.7D-13, -6.0D-12, 1.7D-12, r^2= 5.0D+00 8738 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8739 ----- ------------ --------------- ----- ------------ --------------- 8740 20 1.340740 5 Xe py 17 -1.210348 5 Xe py 8741 14 -0.485047 5 Xe py 11 -0.206194 5 Xe py 8742 8743 Vector 32 Occ=0.000000D+00 E= 4.332190D-01 Symmetry=ag 8744 MO Center= 3.6D-12, -8.8D-15, -1.1D-12, r^2= 1.9D+00 8745 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8746 ----- ------------ --------------- ----- ------------ --------------- 8747 39 1.013827 5 Xe dzz 34 -0.742067 5 Xe dxx 8748 33 0.343170 5 Xe dzz 37 -0.271534 5 Xe dyy 8749 28 -0.251299 5 Xe dxx 8750 8751 Vector 33 Occ=0.000000D+00 E= 4.332205D-01 Symmetry=b2g 8752 MO Center= -6.3D-13, 2.2D-23, -2.0D-12, r^2= 1.9D+00 8753 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8754 ----- ------------ --------------- ----- ------------ --------------- 8755 36 1.817823 5 Xe dxz 30 0.615435 5 Xe dxz 8756 24 -0.217659 5 Xe dxz 8757 8758 Vector 34 Occ=0.000000D+00 E= 4.332285D-01 Symmetry=b3g 8759 MO Center= -2.3D-23, 1.4D-12, -1.7D-12, r^2= 1.9D+00 8760 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8761 ----- ------------ --------------- ----- ------------ --------------- 8762 38 1.817823 5 Xe dyz 32 0.615435 5 Xe dyz 8763 26 -0.217659 5 Xe dyz 8764 8765 Vector 35 Occ=0.000000D+00 E= 4.332365D-01 Symmetry=b1g 8766 MO Center= -2.7D-13, 1.4D-12, -2.4D-23, r^2= 1.9D+00 8767 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8768 ----- ------------ --------------- ----- ------------ --------------- 8769 35 1.817823 5 Xe dxy 29 0.615435 5 Xe dxy 8770 23 -0.217659 5 Xe dxy 8771 8772 Vector 36 Occ=0.000000D+00 E= 4.332380D-01 Symmetry=ag 8773 MO Center= 3.4D-12, -1.2D-13, -1.4D-13, r^2= 1.9D+00 8774 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8775 ----- ------------ --------------- ----- ------------ --------------- 8776 37 1.013690 5 Xe dyy 34 -0.742179 5 Xe dxx 8777 31 0.343259 5 Xe dyy 39 -0.271737 5 Xe dzz 8778 28 -0.251201 5 Xe dxx 8779 8780 Vector 37 Occ=0.000000D+00 E= 1.353776D+00 Symmetry=ag 8781 MO Center= 1.4D-11, 2.4D-13, -2.2D-12, r^2= 2.7D+00 8782 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8783 ----- ------------ --------------- ----- ------------ --------------- 8784 6 5.715139 5 Xe s 34 -2.750435 5 Xe dxx 8785 37 -2.750440 5 Xe dyy 39 -2.750429 5 Xe dzz 8786 28 1.664443 5 Xe dxx 31 1.664441 5 Xe dyy 8787 33 1.664445 5 Xe dzz 4 1.560346 5 Xe s 8788 5 -1.559727 5 Xe s 8789 8790 8791 center of mass 8792 -------------- 8793 x = 0.00000000 y = 0.00000000 z = 0.00000000 8794 8795 moments of inertia (a.u.) 8796 ------------------ 8797 0.000000000000 0.000000000000 0.000000000000 8798 0.000000000000 0.000000000000 0.000000000000 8799 0.000000000000 0.000000000000 0.000000000000 8800 8801 Multipole analysis of the density 8802 --------------------------------- 8803 8804 L x y z total alpha beta nuclear 8805 - - - - ----- ----- ---- ------- 8806 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 8807 8808 1 1 0 0 0.000000 0.000000 0.000000 0.000000 8809 1 0 1 0 0.000000 0.000000 0.000000 0.000000 8810 1 0 0 1 0.000000 0.000000 0.000000 0.000000 8811 8812 2 2 0 0 -20.643927 -10.321964 -10.321964 0.000000 8813 2 1 1 0 0.000000 0.000000 0.000000 0.000000 8814 2 1 0 1 0.000000 0.000000 0.000000 0.000000 8815 2 0 2 0 -20.643745 -10.321872 -10.321872 0.000000 8816 2 0 1 1 0.000000 0.000000 0.000000 0.000000 8817 2 0 0 2 -20.644109 -10.322055 -10.322055 0.000000 8818 8819 NWChem TDDFT Module 8820 ------------------- 8821 8822 8823 General Information 8824 ------------------- 8825 No. of orbitals : 78 8826 Alpha orbitals : 39 8827 Beta orbitals : 39 8828 Alpha frozen cores : 0 8829 Beta frozen cores : 0 8830 Alpha frozen virtuals : 0 8831 Beta frozen virtuals : 0 8832 Spin multiplicity : 1 8833 Number of AO functions : 39 8834 Use of symmetry is : off 8835 Symmetry adaption is : on 8836 Schwarz screening : 0.10D-07 8837 8838 XC Information 8839 -------------- 8840 Hartree-Fock (Exact) Exchange 1.00 8841 VWN I Correlation Functional 1.00 local 8842 8843 TDDFT Information 8844 ----------------- 8845 Calculation type : Tamm-Dancoff TDDFT 8846 Wavefunction type : Restricted singlets & triplets 8847 No. of electrons : 54 8848 Alpha electrons : 27 8849 Beta electrons : 27 8850 No. of roots : 1 8851 Max subspacesize : 4200 8852 Max iterations : 100 8853 Target root : 1 8854 Target symmetry : none 8855 Symmetry restriction : off 8856 Algorithm : Optimal 8857 Davidson threshold : 0.10D-03 8858 8859 Memory Information 8860 ------------------ 8861 Available GA space size is 26212879 doubles 8862 Available MA space size is 26208370 doubles 8863 Length of a trial vector is 324 8864 Algorithm : Incore multiple tensor contraction 8865 Estimated peak GA usage is 4099455 doubles 8866 Estimated peak MA usage is 600 doubles 8867 8868 1 smallest eigenvalue differences (eV) 8869-------------------------------------------------------- 8870 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 8871-------------------------------------------------------- 8872 1 1 27 28 b2u -0.505 0.263 20.883 8873-------------------------------------------------------- 8874 8875 Entering Davidson iterations 8876 Restricted singlet excited states 8877 8878 Iter NTrls NConv DeltaV DeltaE Time 8879 ---- ------ ------ --------- --------- --------- 8880 1 1 0 0.58E-01 0.10+100 6.0 8881 2 2 0 0.52E-02 0.36E-02 6.1 8882 3 3 0 0.13E-02 0.31E-04 6.1 8883 4 4 1 0.90E-04 0.81E-06 6.0 8884 ---- ------ ------ --------- --------- --------- 8885 Convergence criterion met 8886 8887 Ground state ag -7236.463906705249 a.u. 8888 8889 ---------------------------------------------------------------------------- 8890 Root 1 singlet b2u 0.511574913 a.u. 13.9207 eV 8891 ---------------------------------------------------------------------------- 8892 Transition Moments X 0.00000 Y -1.04293 Z 0.00000 8893 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 8894 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 8895 Dipole Oscillator Strength 0.37096 8896 8897 Occ. 24 ag --- Virt. 31 b2u -0.05480 8898 Occ. 27 b2u --- Virt. 28 ag 0.99753 8899 8900 Target root = 1 8901 Target symmetry = none 8902 Ground state energy = -7236.463906705249 8903 Excitation energy = 0.511574913378 8904 Excited state energy = -7235.952331791870 8905 8906 8907 1 smallest eigenvalue differences (eV) 8908-------------------------------------------------------- 8909 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 8910-------------------------------------------------------- 8911 1 1 27 28 b2u -0.505 0.263 20.883 8912-------------------------------------------------------- 8913 8914 Entering Davidson iterations 8915 Restricted triplet excited states 8916 8917 Iter NTrls NConv DeltaV DeltaE Time 8918 ---- ------ ------ --------- --------- --------- 8919 1 1 0 0.77E-01 0.10+100 6.0 8920 2 2 0 0.73E-02 0.75E-02 6.0 8921 3 3 0 0.20E-02 0.46E-04 6.0 8922 4 4 0 0.37E-02 0.99E-05 6.0 8923 5 5 0 0.36E-03 0.77E-05 6.0 8924 6 6 1 0.23E-04 0.24E-07 6.0 8925 ---- ------ ------ --------- --------- --------- 8926 Convergence criterion met 8927 8928 Ground state ag -7236.463906705249 a.u. 8929 8930 ---------------------------------------------------------------------------- 8931 Root 1 triplet b2u 0.490860520 a.u. 13.3570 eV 8932 ---------------------------------------------------------------------------- 8933 Transition Moments Spin forbidden 8934 Oscillator Strength Spin forbidden 8935 8936 Occ. 24 ag --- Virt. 31 b2u 0.08462 8937 Occ. 27 b2u --- Virt. 28 ag -0.99416 8938 Occ. 27 b2u --- Virt. 37 ag 0.06015 8939 8940 Target root = 1 8941 Target symmetry = none 8942 Ground state energy = -7236.463906705249 8943 Excitation energy = 0.490860519632 8944 Excited state energy = -7235.973046185616 8945 8946 8947 Task times cpu: 72.1s wall: 72.1s 8948 8949 8950 NWChem Input Module 8951 ------------------- 8952 8953 8954 xc_inp: hfexch multiplicative factor not found. 8955 8956 NWChem DFT Module 8957 ----------------- 8958 8959 8960 8961 8962 Summary of "ao basis" -> "ao basis" (cartesian) 8963 ------------------------------------------------------------------------------ 8964 Tag Description Shells Functions and Types 8965 ---------------- ------------------------------ ------ --------------------- 8966 Xe user specified 14 39 6s5p3d 8967 8968 8969 Symmetry analysis of basis 8970 -------------------------- 8971 8972 ag 15 8973 au 0 8974 b1g 3 8975 b1u 5 8976 b2g 3 8977 b2u 5 8978 b3g 3 8979 b3u 5 8980 8981 Caching 1-el integrals 8982 8983 General Information 8984 ------------------- 8985 SCF calculation type: DFT 8986 Wavefunction type: closed shell. 8987 No. of atoms : 5 8988 No. of electrons : 54 8989 Alpha electrons : 27 8990 Beta electrons : 27 8991 Charge : 0 8992 Spin multiplicity: 1 8993 Use of symmetry is: off; symmetry adaption is: on 8994 Maximum number of iterations: 30 8995 AO basis - number of functions: 39 8996 number of shells: 14 8997 Convergence on energy requested: 1.00D-06 8998 Convergence on density requested: 1.00D-05 8999 Convergence on gradient requested: 5.00D-04 9000 9001 XC Information 9002 -------------- 9003 Hartree-Fock (Exact) Exchange 1.000 9004 VWN I RPA Correlation Functional 1.000 local 9005 9006 Grid Information 9007 ---------------- 9008 Grid used for XC integration: medium 9009 Radial quadrature: Mura-Knowles 9010 Angular quadrature: Lebedev. 9011 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 9012 --- ---------- --------- --------- --------- 9013 bq 0.00 0 0.0 0 9014 Xe 1.40 123 6.0 590 9015 Grid pruning is: on 9016 Number of quadrature shells: 123 9017 Spatial weights used: Erf1 9018 9019 Convergence Information 9020 ----------------------- 9021 Convergence aids based upon iterative change in 9022 total energy or number of iterations. 9023 Levelshifting, if invoked, occurs when the 9024 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 9025 DIIS, if invoked, will attempt to extrapolate 9026 using up to (NFOCK): 10 stored Fock matrices. 9027 9028 Damping( 0%) Levelshifting(0.5) DIIS 9029 --------------- ------------------- --------------- 9030 dE on: start ASAP start 9031 dE off: 2 iters 30 iters 30 iters 9032 9033 9034 Screening Tolerance Information 9035 ------------------------------- 9036 Density screening/tol_rho: 1.00D-10 9037 AO Gaussian exp screening on grid/accAOfunc: 14 9038 CD Gaussian exp screening on grid/accCDfunc: 20 9039 XC Gaussian exp screening on grid/accXCfunc: 20 9040 Schwarz screening/accCoul: 1.00D-08 9041 9042 9043 Superposition of Atomic Density Guess 9044 ------------------------------------- 9045 9046 Sum of atomic energies: -7231.25406038 9047 9048 Non-variational initial energy 9049 ------------------------------ 9050 9051 Total energy = -7231.254059 9052 1-e energy = -9930.471514 9053 2-e energy = 2699.217456 9054 HOMO = -0.458175 9055 LUMO = 0.296206 9056 9057 9058 Symmetry analysis of molecular orbitals - initial 9059 ------------------------------------------------- 9060 9061 Numbering of irreducible representations: 9062 9063 1 ag 2 au 3 b1g 4 b1u 5 b2g 9064 6 b2u 7 b3g 8 b3u 9065 9066 Orbital symmetries: 9067 9068 1 ag 2 ag 3 b1u 4 b3u 5 b2u 9069 6 ag 7 b1u 8 b3u 9 b2u 10 ag 9070 11 b2g 12 b3g 13 b1g 14 ag 15 ag 9071 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 9072 21 b3g 22 b1g 23 ag 24 ag 25 b1u 9073 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 9074 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 9075 36 ag 37 ag 9076 9077 Time after variat. SCF: 641.0 9078 Time prior to 1st pass: 641.0 9079 9080 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 9081 Record size in doubles = 12289 No. of grid_pts per rec = 3070 9082 Max. records in memory = 27 Max. recs in file = ********* 9083 9084 9085 !! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated 9086 9087 Symmetry fudging 9088 9089 Memory utilization after 1st SCF pass: 9090 Heap Space remaining (MW): 12.77 12769388 9091 Stack Space remaining (MW): 13.11 13106872 9092 9093 convergence iter energy DeltaE RMS-Dens Diis-err time 9094 ---------------- ----- ----------------- --------- --------- --------- ------ 9095 d= 0,ls=0.0,diis 1 -7237.6094654177 -7.24D+03 6.34D-03 1.15D-02 642.9 9096 9097 !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated 9098 9099 Symmetry fudging 9100 d= 0,ls=0.0,diis 2 -7237.6108748954 -1.41D-03 9.45D-04 6.36D-04 644.8 9101 9102 !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated 9103 9104 Symmetry fudging 9105 d= 0,ls=0.0,diis 3 -7237.6109184451 -4.35D-05 1.69D-04 3.95D-06 646.7 9106 9107 !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated 9108 9109 Symmetry fudging 9110 d= 0,ls=0.0,diis 4 -7237.6109189540 -5.09D-07 1.18D-05 1.90D-08 648.6 9111 9112 !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated 9113 9114 Symmetry fudging 9115 d= 0,ls=0.0,diis 5 -7237.6109189569 -2.88D-09 7.61D-07 1.61D-10 650.5 9116 9117 9118 Total DFT energy = -7237.610918956902 9119 One electron energy = -9932.666634652165 9120 Coulomb energy = 2880.335869584580 9121 Exchange-Corr. energy = -185.280153889318 9122 Nuclear repulsion energy = 0.000000000000 9123 9124 Numeric. integr. density = 54.000000158804 9125 9126 Total iterative time = 9.6s 9127 9128 9129 9130 Occupations of the irreducible representations 9131 ---------------------------------------------- 9132 9133 irrep alpha beta 9134 -------- -------- -------- 9135 ag 9.0 9.0 9136 au 0.0 0.0 9137 b1g 2.0 2.0 9138 b1u 4.0 4.0 9139 b2g 2.0 2.0 9140 b2u 4.0 4.0 9141 b3g 2.0 2.0 9142 b3u 4.0 4.0 9143 9144 9145 DFT Final Molecular Orbital Analysis 9146 ------------------------------------ 9147 9148 Vector 17 Occ=2.000000D+00 E=-6.097567D+00 Symmetry=b3u 9149 MO Center= -4.5D-12, 1.3D-22, -1.5D-22, r^2= 1.9D-01 9150 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9151 ----- ------------ --------------- ----- ------------ --------------- 9152 13 1.191081 5 Xe px 10 0.729281 5 Xe px 9153 7 -0.213481 5 Xe px 9154 9155 Vector 18 Occ=2.000000D+00 E=-6.097565D+00 Symmetry=b2u 9156 MO Center= -1.3D-22, 4.8D-12, -1.4D-22, r^2= 1.9D-01 9157 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9158 ----- ------------ --------------- ----- ------------ --------------- 9159 14 1.191081 5 Xe py 11 0.729281 5 Xe py 9160 8 -0.213481 5 Xe py 9161 9162 Vector 19 Occ=2.000000D+00 E=-2.861879D+00 Symmetry=ag 9163 MO Center= -4.9D-29, -9.2D-29, -4.6D-28, r^2= 2.5D-01 9164 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9165 ----- ------------ --------------- ----- ------------ --------------- 9166 33 1.041925 5 Xe dzz 28 -0.762738 5 Xe dxx 9167 27 -0.414310 5 Xe dzz 22 0.303295 5 Xe dxx 9168 31 -0.279186 5 Xe dyy 9169 9170 Vector 20 Occ=2.000000D+00 E=-2.861879D+00 Symmetry=b2g 9171 MO Center= 1.5D-23, 9.2D-34, 1.6D-23, r^2= 2.5D-01 9172 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9173 ----- ------------ --------------- ----- ------------ --------------- 9174 30 1.868327 5 Xe dxz 24 -0.742920 5 Xe dxz 9175 9176 Vector 21 Occ=2.000000D+00 E=-2.861878D+00 Symmetry=b3g 9177 MO Center= -6.1D-34, -1.3D-23, 1.3D-23, r^2= 2.5D-01 9178 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9179 ----- ------------ --------------- ----- ------------ --------------- 9180 32 1.868327 5 Xe dyz 26 -0.742920 5 Xe dyz 9181 9182 Vector 22 Occ=2.000000D+00 E=-2.861876D+00 Symmetry=b1g 9183 MO Center= 1.3D-23, -1.4D-23, -6.3D-34, r^2= 2.5D-01 9184 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9185 ----- ------------ --------------- ----- ------------ --------------- 9186 29 1.868327 5 Xe dxy 23 -0.742920 5 Xe dxy 9187 9188 Vector 23 Occ=2.000000D+00 E=-2.861876D+00 Symmetry=ag 9189 MO Center= -7.1D-28, -9.3D-28, -1.9D-28, r^2= 2.5D-01 9190 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9191 ----- ------------ --------------- ----- ------------ --------------- 9192 31 1.041923 5 Xe dyy 28 -0.762744 5 Xe dxx 9193 25 -0.414309 5 Xe dyy 22 0.303297 5 Xe dxx 9194 33 -0.279179 5 Xe dzz 9195 9196 Vector 24 Occ=2.000000D+00 E=-1.014434D+00 Symmetry=ag 9197 MO Center= -2.4D-10, 2.7D-10, -1.7D-10, r^2= 1.2D+00 9198 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9199 ----- ------------ --------------- ----- ------------ --------------- 9200 5 0.697804 5 Xe s 4 0.523103 5 Xe s 9201 6 -0.470548 5 Xe s 3 -0.275316 5 Xe s 9202 9203 Vector 25 Occ=2.000000D+00 E=-5.226450D-01 Symmetry=b1u 9204 MO Center= -1.2D-20, 8.6D-21, 1.6D-10, r^2= 1.7D+00 9205 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9206 ----- ------------ --------------- ----- ------------ --------------- 9207 18 0.952075 5 Xe pz 15 0.562265 5 Xe pz 9208 12 0.252197 5 Xe pz 21 0.226081 5 Xe pz 9209 9210 Vector 26 Occ=2.000000D+00 E=-5.226354D-01 Symmetry=b3u 9211 MO Center= 2.2D-10, 1.2D-20, -1.8D-20, r^2= 1.7D+00 9212 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9213 ----- ------------ --------------- ----- ------------ --------------- 9214 16 0.952095 5 Xe px 13 0.562273 5 Xe px 9215 10 0.252200 5 Xe px 19 0.226059 5 Xe px 9216 9217 Vector 27 Occ=2.000000D+00 E=-5.226259D-01 Symmetry=b2u 9218 MO Center= -1.4D-20, -2.6D-10, -1.4D-20, r^2= 1.7D+00 9219 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9220 ----- ------------ --------------- ----- ------------ --------------- 9221 17 0.952114 5 Xe py 14 0.562280 5 Xe py 9222 11 0.252203 5 Xe py 20 0.226038 5 Xe py 9223 9224 Vector 28 Occ=0.000000D+00 E= 2.466242D-01 Symmetry=ag 9225 MO Center= -5.8D-10, -2.3D-11, 1.1D-10, r^2= 4.3D+00 9226 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9227 ----- ------------ --------------- ----- ------------ --------------- 9228 6 5.149691 5 Xe s 5 1.711054 5 Xe s 9229 34 -1.326524 5 Xe dxx 37 -1.326586 5 Xe dyy 9230 39 -1.326462 5 Xe dzz 4 0.759201 5 Xe s 9231 28 0.701951 5 Xe dxx 31 0.701931 5 Xe dyy 9232 33 0.701972 5 Xe dzz 3 -0.386341 5 Xe s 9233 9234 Vector 29 Occ=0.000000D+00 E= 2.885973D-01 Symmetry=b1u 9235 MO Center= 6.3D-13, -2.0D-12, -9.4D-11, r^2= 5.0D+00 9236 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9237 ----- ------------ --------------- ----- ------------ --------------- 9238 21 1.341097 5 Xe pz 18 -1.208854 5 Xe pz 9239 15 -0.484147 5 Xe pz 12 -0.205786 5 Xe pz 9240 9241 Vector 30 Occ=0.000000D+00 E= 2.886280D-01 Symmetry=b3u 9242 MO Center= 5.6D-10, -2.0D-12, 2.8D-12, r^2= 5.0D+00 9243 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9244 ----- ------------ --------------- ----- ------------ --------------- 9245 19 1.341101 5 Xe px 16 -1.208838 5 Xe px 9246 13 -0.484138 5 Xe px 10 -0.205782 5 Xe px 9247 9248 Vector 31 Occ=0.000000D+00 E= 2.886588D-01 Symmetry=b2u 9249 MO Center= 1.4D-13, 7.1D-12, 2.3D-12, r^2= 5.0D+00 9250 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9251 ----- ------------ --------------- ----- ------------ --------------- 9252 20 1.341104 5 Xe py 17 -1.208822 5 Xe py 9253 14 -0.484129 5 Xe py 11 -0.205778 5 Xe py 9254 9255 Vector 32 Occ=0.000000D+00 E= 4.156144D-01 Symmetry=ag 9256 MO Center= 5.8D-12, -1.3D-14, -1.6D-12, r^2= 1.9D+00 9257 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9258 ----- ------------ --------------- ----- ------------ --------------- 9259 39 1.013828 5 Xe dzz 34 -0.742068 5 Xe dxx 9260 33 0.343140 5 Xe dzz 37 -0.271532 5 Xe dyy 9261 28 -0.251279 5 Xe dxx 9262 9263 Vector 33 Occ=0.000000D+00 E= 4.156159D-01 Symmetry=b2g 9264 MO Center= -6.3D-13, 4.5D-23, -2.8D-12, r^2= 1.9D+00 9265 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9266 ----- ------------ --------------- ----- ------------ --------------- 9267 36 1.817823 5 Xe dxz 30 0.615383 5 Xe dxz 9268 24 -0.217636 5 Xe dxz 9269 9270 Vector 34 Occ=0.000000D+00 E= 4.156240D-01 Symmetry=b3g 9271 MO Center= -4.7D-23, 2.0D-12, -2.3D-12, r^2= 1.9D+00 9272 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9273 ----- ------------ --------------- ----- ------------ --------------- 9274 38 1.817823 5 Xe dyz 32 0.615382 5 Xe dyz 9275 26 -0.217636 5 Xe dyz 9276 9277 Vector 35 Occ=0.000000D+00 E= 4.156320D-01 Symmetry=b1g 9278 MO Center= -1.4D-13, 2.0D-12, -4.8D-23, r^2= 1.9D+00 9279 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9280 ----- ------------ --------------- ----- ------------ --------------- 9281 35 1.817823 5 Xe dxy 29 0.615382 5 Xe dxy 9282 23 -0.217636 5 Xe dxy 9283 9284 Vector 36 Occ=0.000000D+00 E= 4.156335D-01 Symmetry=ag 9285 MO Center= 5.5D-12, -1.9D-13, -1.9D-13, r^2= 1.9D+00 9286 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9287 ----- ------------ --------------- ----- ------------ --------------- 9288 37 1.013691 5 Xe dyy 34 -0.742179 5 Xe dxx 9289 31 0.343230 5 Xe dyy 39 -0.271740 5 Xe dzz 9290 28 -0.251179 5 Xe dxx 9291 9292 Vector 37 Occ=0.000000D+00 E= 1.336834D+00 Symmetry=ag 9293 MO Center= 2.1D-11, 5.1D-13, -3.4D-12, r^2= 2.7D+00 9294 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9295 ----- ------------ --------------- ----- ------------ --------------- 9296 6 5.719364 5 Xe s 34 -2.751282 5 Xe dxx 9297 37 -2.751288 5 Xe dyy 39 -2.751277 5 Xe dzz 9298 28 1.663701 5 Xe dxx 31 1.663699 5 Xe dyy 9299 33 1.663703 5 Xe dzz 4 1.558529 5 Xe s 9300 5 -1.557076 5 Xe s 9301 9302 9303 center of mass 9304 -------------- 9305 x = 0.00000000 y = 0.00000000 z = 0.00000000 9306 9307 moments of inertia (a.u.) 9308 ------------------ 9309 0.000000000000 0.000000000000 0.000000000000 9310 0.000000000000 0.000000000000 0.000000000000 9311 0.000000000000 0.000000000000 0.000000000000 9312 9313 Multipole analysis of the density 9314 --------------------------------- 9315 9316 L x y z total alpha beta nuclear 9317 - - - - ----- ----- ---- ------- 9318 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 9319 9320 1 1 0 0 0.000000 0.000000 0.000000 0.000000 9321 1 0 1 0 0.000000 0.000000 0.000000 0.000000 9322 1 0 0 1 0.000000 0.000000 0.000000 0.000000 9323 9324 2 2 0 0 -20.609586 -10.304793 -10.304793 0.000000 9325 2 1 1 0 0.000000 0.000000 0.000000 0.000000 9326 2 1 0 1 0.000000 0.000000 0.000000 0.000000 9327 2 0 2 0 -20.609405 -10.304702 -10.304702 0.000000 9328 2 0 1 1 0.000000 0.000000 0.000000 0.000000 9329 2 0 0 2 -20.609767 -10.304883 -10.304883 0.000000 9330 9331 NWChem TDDFT Module 9332 ------------------- 9333 9334 9335 General Information 9336 ------------------- 9337 No. of orbitals : 78 9338 Alpha orbitals : 39 9339 Beta orbitals : 39 9340 Alpha frozen cores : 0 9341 Beta frozen cores : 0 9342 Alpha frozen virtuals : 0 9343 Beta frozen virtuals : 0 9344 Spin multiplicity : 1 9345 Number of AO functions : 39 9346 Use of symmetry is : off 9347 Symmetry adaption is : on 9348 Schwarz screening : 0.10D-07 9349 9350 XC Information 9351 -------------- 9352 Hartree-Fock (Exact) Exchange 1.00 9353 VWN I RPA Correlation Functional 1.00 local 9354 9355 TDDFT Information 9356 ----------------- 9357 Calculation type : Tamm-Dancoff TDDFT 9358 Wavefunction type : Restricted singlets & triplets 9359 No. of electrons : 54 9360 Alpha electrons : 27 9361 Beta electrons : 27 9362 No. of roots : 1 9363 Max subspacesize : 4200 9364 Max iterations : 100 9365 Target root : 1 9366 Target symmetry : none 9367 Symmetry restriction : off 9368 Algorithm : Optimal 9369 Davidson threshold : 0.10D-03 9370 9371 Memory Information 9372 ------------------ 9373 Available GA space size is 26212879 doubles 9374 Available MA space size is 26208370 doubles 9375 Length of a trial vector is 324 9376 Algorithm : Incore multiple tensor contraction 9377 Estimated peak GA usage is 4099455 doubles 9378 Estimated peak MA usage is 600 doubles 9379 9380 1 smallest eigenvalue differences (eV) 9381-------------------------------------------------------- 9382 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 9383-------------------------------------------------------- 9384 1 1 27 28 b2u -0.523 0.247 20.932 9385-------------------------------------------------------- 9386 9387 Entering Davidson iterations 9388 Restricted singlet excited states 9389 9390 Iter NTrls NConv DeltaV DeltaE Time 9391 ---- ------ ------ --------- --------- --------- 9392 1 1 0 0.58E-01 0.10+100 6.0 9393 2 2 0 0.52E-02 0.36E-02 6.0 9394 3 3 0 0.13E-02 0.31E-04 6.0 9395 4 4 1 0.89E-04 0.80E-06 6.0 9396 ---- ------ ------ --------- --------- --------- 9397 Convergence criterion met 9398 9399 Ground state ag -7237.610918956902 a.u. 9400 9401 ---------------------------------------------------------------------------- 9402 Root 1 singlet b2u 0.512927817 a.u. 13.9575 eV 9403 ---------------------------------------------------------------------------- 9404 Transition Moments X 0.00000 Y -1.04157 Z 0.00000 9405 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 9406 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 9407 Dipole Oscillator Strength 0.37097 9408 9409 Occ. 24 ag --- Virt. 31 b2u -0.05504 9410 Occ. 27 b2u --- Virt. 28 ag 0.99752 9411 9412 Target root = 1 9413 Target symmetry = none 9414 Ground state energy = -7237.610918956902 9415 Excitation energy = 0.512927816724 9416 Excited state energy = -7237.097991140178 9417 9418 9419 1 smallest eigenvalue differences (eV) 9420-------------------------------------------------------- 9421 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 9422-------------------------------------------------------- 9423 1 1 27 28 b2u -0.523 0.247 20.932 9424-------------------------------------------------------- 9425 9426 Entering Davidson iterations 9427 Restricted triplet excited states 9428 9429 Iter NTrls NConv DeltaV DeltaE Time 9430 ---- ------ ------ --------- --------- --------- 9431 1 1 0 0.77E-01 0.10+100 6.0 9432 2 2 0 0.73E-02 0.75E-02 6.0 9433 3 3 0 0.23E-02 0.48E-04 6.1 9434 4 4 0 0.46E-02 0.16E-04 6.1 9435 5 5 0 0.37E-03 0.10E-04 6.0 9436 6 6 1 0.24E-04 0.26E-07 6.0 9437 ---- ------ ------ --------- --------- --------- 9438 Convergence criterion met 9439 9440 Ground state ag -7237.610918956902 a.u. 9441 9442 ---------------------------------------------------------------------------- 9443 Root 1 triplet b2u 0.492133304 a.u. 13.3916 eV 9444 ---------------------------------------------------------------------------- 9445 Transition Moments Spin forbidden 9446 Oscillator Strength Spin forbidden 9447 9448 Occ. 24 ag --- Virt. 31 b2u 0.08456 9449 Occ. 27 b2u --- Virt. 28 ag -0.99395 9450 Occ. 27 b2u --- Virt. 37 ag 0.06039 9451 9452 Target root = 1 9453 Target symmetry = none 9454 Ground state energy = -7237.610918956902 9455 Excitation energy = 0.492133304019 9456 Excited state energy = -7237.118785652884 9457 9458 9459 Task times cpu: 71.9s wall: 72.0s 9460 9461 9462 NWChem Input Module 9463 ------------------- 9464 9465 9466 xc_inp: hfexch multiplicative factor not found. 9467 9468 NWChem DFT Module 9469 ----------------- 9470 9471 9472 9473 9474 Summary of "ao basis" -> "ao basis" (cartesian) 9475 ------------------------------------------------------------------------------ 9476 Tag Description Shells Functions and Types 9477 ---------------- ------------------------------ ------ --------------------- 9478 Xe user specified 14 39 6s5p3d 9479 9480 9481 Symmetry analysis of basis 9482 -------------------------- 9483 9484 ag 15 9485 au 0 9486 b1g 3 9487 b1u 5 9488 b2g 3 9489 b2u 5 9490 b3g 3 9491 b3u 5 9492 9493 Caching 1-el integrals 9494 9495 General Information 9496 ------------------- 9497 SCF calculation type: DFT 9498 Wavefunction type: closed shell. 9499 No. of atoms : 5 9500 No. of electrons : 54 9501 Alpha electrons : 27 9502 Beta electrons : 27 9503 Charge : 0 9504 Spin multiplicity: 1 9505 Use of symmetry is: off; symmetry adaption is: on 9506 Maximum number of iterations: 30 9507 AO basis - number of functions: 39 9508 number of shells: 14 9509 Convergence on energy requested: 1.00D-06 9510 Convergence on density requested: 1.00D-05 9511 Convergence on gradient requested: 5.00D-04 9512 9513 XC Information 9514 -------------- 9515 Hartree-Fock (Exact) Exchange 1.000 9516 VWN II Correlation Functional 1.000 local 9517 9518 Grid Information 9519 ---------------- 9520 Grid used for XC integration: medium 9521 Radial quadrature: Mura-Knowles 9522 Angular quadrature: Lebedev. 9523 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 9524 --- ---------- --------- --------- --------- 9525 bq 0.00 0 0.0 0 9526 Xe 1.40 123 6.0 590 9527 Grid pruning is: on 9528 Number of quadrature shells: 123 9529 Spatial weights used: Erf1 9530 9531 Convergence Information 9532 ----------------------- 9533 Convergence aids based upon iterative change in 9534 total energy or number of iterations. 9535 Levelshifting, if invoked, occurs when the 9536 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 9537 DIIS, if invoked, will attempt to extrapolate 9538 using up to (NFOCK): 10 stored Fock matrices. 9539 9540 Damping( 0%) Levelshifting(0.5) DIIS 9541 --------------- ------------------- --------------- 9542 dE on: start ASAP start 9543 dE off: 2 iters 30 iters 30 iters 9544 9545 9546 Screening Tolerance Information 9547 ------------------------------- 9548 Density screening/tol_rho: 1.00D-10 9549 AO Gaussian exp screening on grid/accAOfunc: 14 9550 CD Gaussian exp screening on grid/accCDfunc: 20 9551 XC Gaussian exp screening on grid/accXCfunc: 20 9552 Schwarz screening/accCoul: 1.00D-08 9553 9554 9555 Superposition of Atomic Density Guess 9556 ------------------------------------- 9557 9558 Sum of atomic energies: -7231.25406038 9559 9560 Non-variational initial energy 9561 ------------------------------ 9562 9563 Total energy = -7231.254059 9564 1-e energy = -9930.471514 9565 2-e energy = 2699.217456 9566 HOMO = -0.458175 9567 LUMO = 0.296206 9568 9569 9570 Symmetry analysis of molecular orbitals - initial 9571 ------------------------------------------------- 9572 9573 Numbering of irreducible representations: 9574 9575 1 ag 2 au 3 b1g 4 b1u 5 b2g 9576 6 b2u 7 b3g 8 b3u 9577 9578 Orbital symmetries: 9579 9580 1 ag 2 ag 3 b1u 4 b3u 5 b2u 9581 6 ag 7 b1u 8 b3u 9 b2u 10 ag 9582 11 b2g 12 b3g 13 b1g 14 ag 15 ag 9583 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 9584 21 b3g 22 b1g 23 ag 24 ag 25 b1u 9585 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 9586 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 9587 36 ag 37 ag 9588 9589 Time after variat. SCF: 712.9 9590 Time prior to 1st pass: 712.9 9591 9592 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 9593 Record size in doubles = 12289 No. of grid_pts per rec = 3070 9594 Max. records in memory = 27 Max. recs in file = ********* 9595 9596 9597 !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated 9598 9599 Symmetry fudging 9600 9601 Memory utilization after 1st SCF pass: 9602 Heap Space remaining (MW): 12.77 12769388 9603 Stack Space remaining (MW): 13.11 13106872 9604 9605 convergence iter energy DeltaE RMS-Dens Diis-err time 9606 ---------------- ----- ----------------- --------- --------- --------- ------ 9607 d= 0,ls=0.0,diis 1 -7236.4627224771 -7.24D+03 5.77D-03 1.01D-02 714.9 9608 9609 !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated 9610 9611 Symmetry fudging 9612 d= 0,ls=0.0,diis 2 -7236.4638700323 -1.15D-03 8.72D-04 5.28D-04 716.8 9613 9614 !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated 9615 9616 Symmetry fudging 9617 d= 0,ls=0.0,diis 3 -7236.4639063341 -3.63D-05 1.49D-04 2.80D-06 718.7 9618 9619 !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated 9620 9621 Symmetry fudging 9622 d= 0,ls=0.0,diis 4 -7236.4639067029 -3.69D-07 1.10D-05 1.61D-08 720.6 9623 9624 !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated 9625 9626 Symmetry fudging 9627 d= 0,ls=0.0,diis 5 -7236.4639067052 -2.33D-09 6.21D-07 1.10D-10 722.6 9628 9629 9630 Total DFT energy = -7236.463906705249 9631 One electron energy = -9932.496481891572 9632 Coulomb energy = 2880.160712533085 9633 Exchange-Corr. energy = -184.128137346761 9634 Nuclear repulsion energy = 0.000000000000 9635 9636 Numeric. integr. density = 54.000000159502 9637 9638 Total iterative time = 9.6s 9639 9640 9641 9642 Occupations of the irreducible representations 9643 ---------------------------------------------- 9644 9645 irrep alpha beta 9646 -------- -------- -------- 9647 ag 9.0 9.0 9648 au 0.0 0.0 9649 b1g 2.0 2.0 9650 b1u 4.0 4.0 9651 b2g 2.0 2.0 9652 b2u 4.0 4.0 9653 b3g 2.0 2.0 9654 b3u 4.0 4.0 9655 9656 9657 DFT Final Molecular Orbital Analysis 9658 ------------------------------------ 9659 9660 Vector 17 Occ=2.000000D+00 E=-6.079209D+00 Symmetry=b3u 9661 MO Center= -3.9D-12, 8.6D-23, -1.0D-22, r^2= 1.9D-01 9662 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9663 ----- ------------ --------------- ----- ------------ --------------- 9664 13 1.191061 5 Xe px 10 0.729277 5 Xe px 9665 7 -0.213480 5 Xe px 9666 9667 Vector 18 Occ=2.000000D+00 E=-6.079207D+00 Symmetry=b2u 9668 MO Center= -8.6D-23, 3.9D-12, -8.6D-23, r^2= 1.9D-01 9669 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9670 ----- ------------ --------------- ----- ------------ --------------- 9671 14 1.191061 5 Xe py 11 0.729277 5 Xe py 9672 8 -0.213480 5 Xe py 9673 9674 Vector 19 Occ=2.000000D+00 E=-2.843630D+00 Symmetry=ag 9675 MO Center= 2.3D-28, -1.9D-28, -9.4D-28, r^2= 2.5D-01 9676 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9677 ----- ------------ --------------- ----- ------------ --------------- 9678 33 1.041915 5 Xe dzz 28 -0.762731 5 Xe dxx 9679 27 -0.414311 5 Xe dzz 22 0.303295 5 Xe dxx 9680 31 -0.279184 5 Xe dyy 9681 9682 Vector 20 Occ=2.000000D+00 E=-2.843630D+00 Symmetry=b2g 9683 MO Center= 6.8D-24, 3.8D-34, 7.5D-24, r^2= 2.5D-01 9684 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9685 ----- ------------ --------------- ----- ------------ --------------- 9686 30 1.868309 5 Xe dxz 24 -0.742922 5 Xe dxz 9687 9688 Vector 21 Occ=2.000000D+00 E=-2.843629D+00 Symmetry=b3g 9689 MO Center= -2.5D-34, -5.8D-24, 5.9D-24, r^2= 2.5D-01 9690 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9691 ----- ------------ --------------- ----- ------------ --------------- 9692 32 1.868309 5 Xe dyz 26 -0.742922 5 Xe dyz 9693 9694 Vector 22 Occ=2.000000D+00 E=-2.843628D+00 Symmetry=b1g 9695 MO Center= 5.8D-24, -6.4D-24, -2.6D-34, r^2= 2.5D-01 9696 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9697 ----- ------------ --------------- ----- ------------ --------------- 9698 29 1.868309 5 Xe dxy 23 -0.742922 5 Xe dxy 9699 9700 Vector 23 Occ=2.000000D+00 E=-2.843627D+00 Symmetry=ag 9701 MO Center= 5.8D-28, -2.1D-28, -1.1D-28, r^2= 2.5D-01 9702 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9703 ----- ------------ --------------- ----- ------------ --------------- 9704 31 1.041913 5 Xe dyy 28 -0.762737 5 Xe dxx 9705 25 -0.414310 5 Xe dyy 22 0.303298 5 Xe dxx 9706 33 -0.279176 5 Xe dzz 9707 9708 Vector 24 Occ=2.000000D+00 E=-9.963876D-01 Symmetry=ag 9709 MO Center= -1.3D-10, 1.6D-10, -8.8D-11, r^2= 1.2D+00 9710 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9711 ----- ------------ --------------- ----- ------------ --------------- 9712 5 0.696801 5 Xe s 4 0.522465 5 Xe s 9713 6 -0.473636 5 Xe s 3 -0.275084 5 Xe s 9714 9715 Vector 25 Occ=2.000000D+00 E=-5.048908D-01 Symmetry=b1u 9716 MO Center= -4.8D-21, 3.4D-21, 7.9D-11, r^2= 1.7D+00 9717 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9718 ----- ------------ --------------- ----- ------------ --------------- 9719 18 0.950135 5 Xe pz 15 0.561515 5 Xe pz 9720 12 0.251884 5 Xe pz 21 0.228232 5 Xe pz 9721 9722 Vector 26 Occ=2.000000D+00 E=-5.048812D-01 Symmetry=b3u 9723 MO Center= 1.2D-10, 5.3D-21, -7.5D-21, r^2= 1.7D+00 9724 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9725 ----- ------------ --------------- ----- ------------ --------------- 9726 16 0.950155 5 Xe px 13 0.561523 5 Xe px 9727 10 0.251888 5 Xe px 19 0.228210 5 Xe px 9728 9729 Vector 27 Occ=2.000000D+00 E=-5.048717D-01 Symmetry=b2u 9730 MO Center= -6.6D-21, -1.5D-10, -6.8D-21, r^2= 1.7D+00 9731 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9732 ----- ------------ --------------- ----- ------------ --------------- 9733 17 0.950174 5 Xe py 14 0.561531 5 Xe py 9734 11 0.251891 5 Xe py 20 0.228188 5 Xe py 9735 9736 Vector 28 Occ=0.000000D+00 E= 2.625561D-01 Symmetry=ag 9737 MO Center= -3.8D-10, -5.2D-12, 8.0D-11, r^2= 4.3D+00 9738 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9739 ----- ------------ --------------- ----- ------------ --------------- 9740 6 5.155054 5 Xe s 5 1.709561 5 Xe s 9741 34 -1.329296 5 Xe dxx 37 -1.329357 5 Xe dyy 9742 39 -1.329235 5 Xe dzz 4 0.762148 5 Xe s 9743 28 0.704120 5 Xe dxx 31 0.704099 5 Xe dyy 9744 33 0.704140 5 Xe dzz 3 -0.386473 5 Xe s 9745 9746 Vector 29 Occ=0.000000D+00 E= 3.040200D-01 Symmetry=b1u 9747 MO Center= 6.3D-13, -1.4D-12, -6.6D-11, r^2= 5.0D+00 9748 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9749 ----- ------------ --------------- ----- ------------ --------------- 9750 21 1.340733 5 Xe pz 18 -1.210379 5 Xe pz 9751 15 -0.485066 5 Xe pz 12 -0.206202 5 Xe pz 9752 9753 Vector 30 Occ=0.000000D+00 E= 3.040506D-01 Symmetry=b3u 9754 MO Center= 3.7D-10, -1.4D-12, 2.0D-12, r^2= 5.0D+00 9755 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9756 ----- ------------ --------------- ----- ------------ --------------- 9757 19 1.340736 5 Xe px 16 -1.210364 5 Xe px 9758 13 -0.485056 5 Xe px 10 -0.206198 5 Xe px 9759 9760 Vector 31 Occ=0.000000D+00 E= 3.040813D-01 Symmetry=b2u 9761 MO Center= 2.7D-13, -6.0D-12, 1.7D-12, r^2= 5.0D+00 9762 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9763 ----- ------------ --------------- ----- ------------ --------------- 9764 20 1.340740 5 Xe py 17 -1.210348 5 Xe py 9765 14 -0.485047 5 Xe py 11 -0.206194 5 Xe py 9766 9767 Vector 32 Occ=0.000000D+00 E= 4.332190D-01 Symmetry=ag 9768 MO Center= 3.6D-12, -8.8D-15, -1.1D-12, r^2= 1.9D+00 9769 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9770 ----- ------------ --------------- ----- ------------ --------------- 9771 39 1.013827 5 Xe dzz 34 -0.742067 5 Xe dxx 9772 33 0.343170 5 Xe dzz 37 -0.271534 5 Xe dyy 9773 28 -0.251299 5 Xe dxx 9774 9775 Vector 33 Occ=0.000000D+00 E= 4.332205D-01 Symmetry=b2g 9776 MO Center= -6.3D-13, 2.2D-23, -2.0D-12, r^2= 1.9D+00 9777 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9778 ----- ------------ --------------- ----- ------------ --------------- 9779 36 1.817823 5 Xe dxz 30 0.615435 5 Xe dxz 9780 24 -0.217659 5 Xe dxz 9781 9782 Vector 34 Occ=0.000000D+00 E= 4.332285D-01 Symmetry=b3g 9783 MO Center= -2.3D-23, 1.4D-12, -1.7D-12, r^2= 1.9D+00 9784 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9785 ----- ------------ --------------- ----- ------------ --------------- 9786 38 1.817823 5 Xe dyz 32 0.615435 5 Xe dyz 9787 26 -0.217659 5 Xe dyz 9788 9789 Vector 35 Occ=0.000000D+00 E= 4.332365D-01 Symmetry=b1g 9790 MO Center= -2.7D-13, 1.4D-12, -2.4D-23, r^2= 1.9D+00 9791 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9792 ----- ------------ --------------- ----- ------------ --------------- 9793 35 1.817823 5 Xe dxy 29 0.615435 5 Xe dxy 9794 23 -0.217659 5 Xe dxy 9795 9796 Vector 36 Occ=0.000000D+00 E= 4.332380D-01 Symmetry=ag 9797 MO Center= 3.4D-12, -1.2D-13, -1.4D-13, r^2= 1.9D+00 9798 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9799 ----- ------------ --------------- ----- ------------ --------------- 9800 37 1.013690 5 Xe dyy 34 -0.742179 5 Xe dxx 9801 31 0.343259 5 Xe dyy 39 -0.271737 5 Xe dzz 9802 28 -0.251201 5 Xe dxx 9803 9804 Vector 37 Occ=0.000000D+00 E= 1.353776D+00 Symmetry=ag 9805 MO Center= 1.4D-11, 2.4D-13, -2.2D-12, r^2= 2.7D+00 9806 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9807 ----- ------------ --------------- ----- ------------ --------------- 9808 6 5.715139 5 Xe s 34 -2.750435 5 Xe dxx 9809 37 -2.750440 5 Xe dyy 39 -2.750429 5 Xe dzz 9810 28 1.664443 5 Xe dxx 31 1.664441 5 Xe dyy 9811 33 1.664445 5 Xe dzz 4 1.560346 5 Xe s 9812 5 -1.559727 5 Xe s 9813 9814 9815 center of mass 9816 -------------- 9817 x = 0.00000000 y = 0.00000000 z = 0.00000000 9818 9819 moments of inertia (a.u.) 9820 ------------------ 9821 0.000000000000 0.000000000000 0.000000000000 9822 0.000000000000 0.000000000000 0.000000000000 9823 0.000000000000 0.000000000000 0.000000000000 9824 9825 Multipole analysis of the density 9826 --------------------------------- 9827 9828 L x y z total alpha beta nuclear 9829 - - - - ----- ----- ---- ------- 9830 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 9831 9832 1 1 0 0 0.000000 0.000000 0.000000 0.000000 9833 1 0 1 0 0.000000 0.000000 0.000000 0.000000 9834 1 0 0 1 0.000000 0.000000 0.000000 0.000000 9835 9836 2 2 0 0 -20.643927 -10.321964 -10.321964 0.000000 9837 2 1 1 0 0.000000 0.000000 0.000000 0.000000 9838 2 1 0 1 0.000000 0.000000 0.000000 0.000000 9839 2 0 2 0 -20.643745 -10.321872 -10.321872 0.000000 9840 2 0 1 1 0.000000 0.000000 0.000000 0.000000 9841 2 0 0 2 -20.644109 -10.322055 -10.322055 0.000000 9842 9843 NWChem TDDFT Module 9844 ------------------- 9845 9846 9847 General Information 9848 ------------------- 9849 No. of orbitals : 78 9850 Alpha orbitals : 39 9851 Beta orbitals : 39 9852 Alpha frozen cores : 0 9853 Beta frozen cores : 0 9854 Alpha frozen virtuals : 0 9855 Beta frozen virtuals : 0 9856 Spin multiplicity : 1 9857 Number of AO functions : 39 9858 Use of symmetry is : off 9859 Symmetry adaption is : on 9860 Schwarz screening : 0.10D-07 9861 9862 XC Information 9863 -------------- 9864 Hartree-Fock (Exact) Exchange 1.00 9865 VWN II Correlation Functional 1.00 local 9866 9867 TDDFT Information 9868 ----------------- 9869 Calculation type : Tamm-Dancoff TDDFT 9870 Wavefunction type : Restricted singlets & triplets 9871 No. of electrons : 54 9872 Alpha electrons : 27 9873 Beta electrons : 27 9874 No. of roots : 1 9875 Max subspacesize : 4200 9876 Max iterations : 100 9877 Target root : 1 9878 Target symmetry : none 9879 Symmetry restriction : off 9880 Algorithm : Optimal 9881 Davidson threshold : 0.10D-03 9882 9883 Memory Information 9884 ------------------ 9885 Available GA space size is 26212879 doubles 9886 Available MA space size is 26208370 doubles 9887 Length of a trial vector is 324 9888 Algorithm : Incore multiple tensor contraction 9889 Estimated peak GA usage is 4099455 doubles 9890 Estimated peak MA usage is 600 doubles 9891 9892 1 smallest eigenvalue differences (eV) 9893-------------------------------------------------------- 9894 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 9895-------------------------------------------------------- 9896 1 1 27 28 b2u -0.505 0.263 20.883 9897-------------------------------------------------------- 9898 9899 Entering Davidson iterations 9900 Restricted singlet excited states 9901 9902 Iter NTrls NConv DeltaV DeltaE Time 9903 ---- ------ ------ --------- --------- --------- 9904 1 1 0 0.58E-01 0.10+100 6.1 9905 2 2 0 0.52E-02 0.36E-02 6.1 9906 3 3 0 0.13E-02 0.31E-04 6.1 9907 4 4 1 0.90E-04 0.81E-06 6.0 9908 ---- ------ ------ --------- --------- --------- 9909 Convergence criterion met 9910 9911 Ground state ag -7236.463906705249 a.u. 9912 9913 ---------------------------------------------------------------------------- 9914 Root 1 singlet b2u 0.511574913 a.u. 13.9207 eV 9915 ---------------------------------------------------------------------------- 9916 Transition Moments X 0.00000 Y -1.04293 Z 0.00000 9917 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 9918 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 9919 Dipole Oscillator Strength 0.37096 9920 9921 Occ. 24 ag --- Virt. 31 b2u -0.05480 9922 Occ. 27 b2u --- Virt. 28 ag 0.99753 9923 9924 Target root = 1 9925 Target symmetry = none 9926 Ground state energy = -7236.463906705249 9927 Excitation energy = 0.511574913378 9928 Excited state energy = -7235.952331791870 9929 9930 9931 1 smallest eigenvalue differences (eV) 9932-------------------------------------------------------- 9933 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 9934-------------------------------------------------------- 9935 1 1 27 28 b2u -0.505 0.263 20.883 9936-------------------------------------------------------- 9937 9938 Entering Davidson iterations 9939 Restricted triplet excited states 9940 9941 Iter NTrls NConv DeltaV DeltaE Time 9942 ---- ------ ------ --------- --------- --------- 9943 1 1 0 0.78E-01 0.10+100 5.9 9944 2 2 0 0.74E-02 0.76E-02 6.0 9945 3 3 0 0.24E-02 0.51E-04 6.1 9946 4 4 0 0.49E-02 0.19E-04 6.1 9947 5 5 0 0.37E-03 0.11E-04 6.1 9948 6 6 1 0.24E-04 0.26E-07 6.1 9949 ---- ------ ------ --------- --------- --------- 9950 Convergence criterion met 9951 9952 Ground state ag -7236.463906705249 a.u. 9953 9954 ---------------------------------------------------------------------------- 9955 Root 1 triplet b2u 0.489963394 a.u. 13.3326 eV 9956 ---------------------------------------------------------------------------- 9957 Transition Moments Spin forbidden 9958 Oscillator Strength Spin forbidden 9959 9960 Occ. 24 ag --- Virt. 31 b2u 0.08516 9961 Occ. 27 b2u --- Virt. 28 ag -0.99381 9962 Occ. 27 b2u --- Virt. 37 ag 0.06046 9963 9964 Target root = 1 9965 Target symmetry = none 9966 Ground state energy = -7236.463906705249 9967 Excitation energy = 0.489963393932 9968 Excited state energy = -7235.973943311316 9969 9970 9971 Task times cpu: 72.0s wall: 72.1s 9972 9973 9974 NWChem Input Module 9975 ------------------- 9976 9977 9978 xc_inp: hfexch multiplicative factor not found. 9979 9980 NWChem DFT Module 9981 ----------------- 9982 9983 9984 9985 9986 Summary of "ao basis" -> "ao basis" (cartesian) 9987 ------------------------------------------------------------------------------ 9988 Tag Description Shells Functions and Types 9989 ---------------- ------------------------------ ------ --------------------- 9990 Xe user specified 14 39 6s5p3d 9991 9992 9993 Symmetry analysis of basis 9994 -------------------------- 9995 9996 ag 15 9997 au 0 9998 b1g 3 9999 b1u 5 10000 b2g 3 10001 b2u 5 10002 b3g 3 10003 b3u 5 10004 10005 Caching 1-el integrals 10006 10007 General Information 10008 ------------------- 10009 SCF calculation type: DFT 10010 Wavefunction type: closed shell. 10011 No. of atoms : 5 10012 No. of electrons : 54 10013 Alpha electrons : 27 10014 Beta electrons : 27 10015 Charge : 0 10016 Spin multiplicity: 1 10017 Use of symmetry is: off; symmetry adaption is: on 10018 Maximum number of iterations: 30 10019 AO basis - number of functions: 39 10020 number of shells: 14 10021 Convergence on energy requested: 1.00D-06 10022 Convergence on density requested: 1.00D-05 10023 Convergence on gradient requested: 5.00D-04 10024 10025 XC Information 10026 -------------- 10027 Hartree-Fock (Exact) Exchange 1.000 10028 VWN III Correlation Functional 1.000 local 10029 10030 Grid Information 10031 ---------------- 10032 Grid used for XC integration: medium 10033 Radial quadrature: Mura-Knowles 10034 Angular quadrature: Lebedev. 10035 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 10036 --- ---------- --------- --------- --------- 10037 bq 0.00 0 0.0 0 10038 Xe 1.40 123 6.0 590 10039 Grid pruning is: on 10040 Number of quadrature shells: 123 10041 Spatial weights used: Erf1 10042 10043 Convergence Information 10044 ----------------------- 10045 Convergence aids based upon iterative change in 10046 total energy or number of iterations. 10047 Levelshifting, if invoked, occurs when the 10048 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 10049 DIIS, if invoked, will attempt to extrapolate 10050 using up to (NFOCK): 10 stored Fock matrices. 10051 10052 Damping( 0%) Levelshifting(0.5) DIIS 10053 --------------- ------------------- --------------- 10054 dE on: start ASAP start 10055 dE off: 2 iters 30 iters 30 iters 10056 10057 10058 Screening Tolerance Information 10059 ------------------------------- 10060 Density screening/tol_rho: 1.00D-10 10061 AO Gaussian exp screening on grid/accAOfunc: 14 10062 CD Gaussian exp screening on grid/accCDfunc: 20 10063 XC Gaussian exp screening on grid/accXCfunc: 20 10064 Schwarz screening/accCoul: 1.00D-08 10065 10066 10067 Superposition of Atomic Density Guess 10068 ------------------------------------- 10069 10070 Sum of atomic energies: -7231.25406038 10071 10072 Non-variational initial energy 10073 ------------------------------ 10074 10075 Total energy = -7231.254059 10076 1-e energy = -9930.471514 10077 2-e energy = 2699.217456 10078 HOMO = -0.458175 10079 LUMO = 0.296206 10080 10081 10082 Symmetry analysis of molecular orbitals - initial 10083 ------------------------------------------------- 10084 10085 Numbering of irreducible representations: 10086 10087 1 ag 2 au 3 b1g 4 b1u 5 b2g 10088 6 b2u 7 b3g 8 b3u 10089 10090 Orbital symmetries: 10091 10092 1 ag 2 ag 3 b1u 4 b3u 5 b2u 10093 6 ag 7 b1u 8 b3u 9 b2u 10 ag 10094 11 b2g 12 b3g 13 b1g 14 ag 15 ag 10095 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 10096 21 b3g 22 b1g 23 ag 24 ag 25 b1u 10097 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 10098 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 10099 36 ag 37 ag 10100 10101 Time after variat. SCF: 785.0 10102 Time prior to 1st pass: 785.0 10103 10104 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 10105 Record size in doubles = 12289 No. of grid_pts per rec = 3070 10106 Max. records in memory = 27 Max. recs in file = ********* 10107 10108 10109 !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated 10110 10111 Symmetry fudging 10112 10113 Memory utilization after 1st SCF pass: 10114 Heap Space remaining (MW): 12.77 12769388 10115 Stack Space remaining (MW): 13.11 13106872 10116 10117 convergence iter energy DeltaE RMS-Dens Diis-err time 10118 ---------------- ----- ----------------- --------- --------- --------- ------ 10119 d= 0,ls=0.0,diis 1 -7236.4627224771 -7.24D+03 5.77D-03 1.01D-02 786.9 10120 10121 !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated 10122 10123 Symmetry fudging 10124 d= 0,ls=0.0,diis 2 -7236.4638700323 -1.15D-03 8.72D-04 5.28D-04 788.8 10125 10126 !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated 10127 10128 Symmetry fudging 10129 d= 0,ls=0.0,diis 3 -7236.4639063341 -3.63D-05 1.49D-04 2.80D-06 790.8 10130 10131 !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated 10132 10133 Symmetry fudging 10134 d= 0,ls=0.0,diis 4 -7236.4639067029 -3.69D-07 1.10D-05 1.61D-08 792.7 10135 10136 !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated 10137 10138 Symmetry fudging 10139 d= 0,ls=0.0,diis 5 -7236.4639067052 -2.33D-09 6.21D-07 1.10D-10 794.6 10140 10141 10142 Total DFT energy = -7236.463906705249 10143 One electron energy = -9932.496481891572 10144 Coulomb energy = 2880.160712533085 10145 Exchange-Corr. energy = -184.128137346761 10146 Nuclear repulsion energy = 0.000000000000 10147 10148 Numeric. integr. density = 54.000000159502 10149 10150 Total iterative time = 9.7s 10151 10152 10153 10154 Occupations of the irreducible representations 10155 ---------------------------------------------- 10156 10157 irrep alpha beta 10158 -------- -------- -------- 10159 ag 9.0 9.0 10160 au 0.0 0.0 10161 b1g 2.0 2.0 10162 b1u 4.0 4.0 10163 b2g 2.0 2.0 10164 b2u 4.0 4.0 10165 b3g 2.0 2.0 10166 b3u 4.0 4.0 10167 10168 10169 DFT Final Molecular Orbital Analysis 10170 ------------------------------------ 10171 10172 Vector 17 Occ=2.000000D+00 E=-6.079209D+00 Symmetry=b3u 10173 MO Center= -3.9D-12, 8.6D-23, -1.0D-22, r^2= 1.9D-01 10174 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10175 ----- ------------ --------------- ----- ------------ --------------- 10176 13 1.191061 5 Xe px 10 0.729277 5 Xe px 10177 7 -0.213480 5 Xe px 10178 10179 Vector 18 Occ=2.000000D+00 E=-6.079207D+00 Symmetry=b2u 10180 MO Center= -8.6D-23, 3.9D-12, -8.6D-23, r^2= 1.9D-01 10181 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10182 ----- ------------ --------------- ----- ------------ --------------- 10183 14 1.191061 5 Xe py 11 0.729277 5 Xe py 10184 8 -0.213480 5 Xe py 10185 10186 Vector 19 Occ=2.000000D+00 E=-2.843630D+00 Symmetry=ag 10187 MO Center= 2.3D-28, -1.9D-28, -9.4D-28, r^2= 2.5D-01 10188 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10189 ----- ------------ --------------- ----- ------------ --------------- 10190 33 1.041915 5 Xe dzz 28 -0.762731 5 Xe dxx 10191 27 -0.414311 5 Xe dzz 22 0.303295 5 Xe dxx 10192 31 -0.279184 5 Xe dyy 10193 10194 Vector 20 Occ=2.000000D+00 E=-2.843630D+00 Symmetry=b2g 10195 MO Center= 6.8D-24, 3.8D-34, 7.5D-24, r^2= 2.5D-01 10196 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10197 ----- ------------ --------------- ----- ------------ --------------- 10198 30 1.868309 5 Xe dxz 24 -0.742922 5 Xe dxz 10199 10200 Vector 21 Occ=2.000000D+00 E=-2.843629D+00 Symmetry=b3g 10201 MO Center= -2.5D-34, -5.8D-24, 5.9D-24, r^2= 2.5D-01 10202 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10203 ----- ------------ --------------- ----- ------------ --------------- 10204 32 1.868309 5 Xe dyz 26 -0.742922 5 Xe dyz 10205 10206 Vector 22 Occ=2.000000D+00 E=-2.843628D+00 Symmetry=b1g 10207 MO Center= 5.8D-24, -6.4D-24, -2.6D-34, r^2= 2.5D-01 10208 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10209 ----- ------------ --------------- ----- ------------ --------------- 10210 29 1.868309 5 Xe dxy 23 -0.742922 5 Xe dxy 10211 10212 Vector 23 Occ=2.000000D+00 E=-2.843627D+00 Symmetry=ag 10213 MO Center= 5.8D-28, -2.1D-28, -1.1D-28, r^2= 2.5D-01 10214 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10215 ----- ------------ --------------- ----- ------------ --------------- 10216 31 1.041913 5 Xe dyy 28 -0.762737 5 Xe dxx 10217 25 -0.414310 5 Xe dyy 22 0.303298 5 Xe dxx 10218 33 -0.279176 5 Xe dzz 10219 10220 Vector 24 Occ=2.000000D+00 E=-9.963876D-01 Symmetry=ag 10221 MO Center= -1.3D-10, 1.6D-10, -8.8D-11, r^2= 1.2D+00 10222 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10223 ----- ------------ --------------- ----- ------------ --------------- 10224 5 0.696801 5 Xe s 4 0.522465 5 Xe s 10225 6 -0.473636 5 Xe s 3 -0.275084 5 Xe s 10226 10227 Vector 25 Occ=2.000000D+00 E=-5.048908D-01 Symmetry=b1u 10228 MO Center= -4.8D-21, 3.4D-21, 7.9D-11, r^2= 1.7D+00 10229 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10230 ----- ------------ --------------- ----- ------------ --------------- 10231 18 0.950135 5 Xe pz 15 0.561515 5 Xe pz 10232 12 0.251884 5 Xe pz 21 0.228232 5 Xe pz 10233 10234 Vector 26 Occ=2.000000D+00 E=-5.048812D-01 Symmetry=b3u 10235 MO Center= 1.2D-10, 5.3D-21, -7.5D-21, r^2= 1.7D+00 10236 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10237 ----- ------------ --------------- ----- ------------ --------------- 10238 16 0.950155 5 Xe px 13 0.561523 5 Xe px 10239 10 0.251888 5 Xe px 19 0.228210 5 Xe px 10240 10241 Vector 27 Occ=2.000000D+00 E=-5.048717D-01 Symmetry=b2u 10242 MO Center= -6.6D-21, -1.5D-10, -6.8D-21, r^2= 1.7D+00 10243 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10244 ----- ------------ --------------- ----- ------------ --------------- 10245 17 0.950174 5 Xe py 14 0.561531 5 Xe py 10246 11 0.251891 5 Xe py 20 0.228188 5 Xe py 10247 10248 Vector 28 Occ=0.000000D+00 E= 2.625561D-01 Symmetry=ag 10249 MO Center= -3.8D-10, -5.2D-12, 8.0D-11, r^2= 4.3D+00 10250 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10251 ----- ------------ --------------- ----- ------------ --------------- 10252 6 5.155054 5 Xe s 5 1.709561 5 Xe s 10253 34 -1.329296 5 Xe dxx 37 -1.329357 5 Xe dyy 10254 39 -1.329235 5 Xe dzz 4 0.762148 5 Xe s 10255 28 0.704120 5 Xe dxx 31 0.704099 5 Xe dyy 10256 33 0.704140 5 Xe dzz 3 -0.386473 5 Xe s 10257 10258 Vector 29 Occ=0.000000D+00 E= 3.040200D-01 Symmetry=b1u 10259 MO Center= 6.3D-13, -1.4D-12, -6.6D-11, r^2= 5.0D+00 10260 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10261 ----- ------------ --------------- ----- ------------ --------------- 10262 21 1.340733 5 Xe pz 18 -1.210379 5 Xe pz 10263 15 -0.485066 5 Xe pz 12 -0.206202 5 Xe pz 10264 10265 Vector 30 Occ=0.000000D+00 E= 3.040506D-01 Symmetry=b3u 10266 MO Center= 3.7D-10, -1.4D-12, 2.0D-12, r^2= 5.0D+00 10267 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10268 ----- ------------ --------------- ----- ------------ --------------- 10269 19 1.340736 5 Xe px 16 -1.210364 5 Xe px 10270 13 -0.485056 5 Xe px 10 -0.206198 5 Xe px 10271 10272 Vector 31 Occ=0.000000D+00 E= 3.040813D-01 Symmetry=b2u 10273 MO Center= 2.7D-13, -6.0D-12, 1.7D-12, r^2= 5.0D+00 10274 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10275 ----- ------------ --------------- ----- ------------ --------------- 10276 20 1.340740 5 Xe py 17 -1.210348 5 Xe py 10277 14 -0.485047 5 Xe py 11 -0.206194 5 Xe py 10278 10279 Vector 32 Occ=0.000000D+00 E= 4.332190D-01 Symmetry=ag 10280 MO Center= 3.6D-12, -8.8D-15, -1.1D-12, r^2= 1.9D+00 10281 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10282 ----- ------------ --------------- ----- ------------ --------------- 10283 39 1.013827 5 Xe dzz 34 -0.742067 5 Xe dxx 10284 33 0.343170 5 Xe dzz 37 -0.271534 5 Xe dyy 10285 28 -0.251299 5 Xe dxx 10286 10287 Vector 33 Occ=0.000000D+00 E= 4.332205D-01 Symmetry=b2g 10288 MO Center= -6.3D-13, 2.2D-23, -2.0D-12, r^2= 1.9D+00 10289 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10290 ----- ------------ --------------- ----- ------------ --------------- 10291 36 1.817823 5 Xe dxz 30 0.615435 5 Xe dxz 10292 24 -0.217659 5 Xe dxz 10293 10294 Vector 34 Occ=0.000000D+00 E= 4.332285D-01 Symmetry=b3g 10295 MO Center= -2.3D-23, 1.4D-12, -1.7D-12, r^2= 1.9D+00 10296 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10297 ----- ------------ --------------- ----- ------------ --------------- 10298 38 1.817823 5 Xe dyz 32 0.615435 5 Xe dyz 10299 26 -0.217659 5 Xe dyz 10300 10301 Vector 35 Occ=0.000000D+00 E= 4.332365D-01 Symmetry=b1g 10302 MO Center= -2.7D-13, 1.4D-12, -2.4D-23, r^2= 1.9D+00 10303 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10304 ----- ------------ --------------- ----- ------------ --------------- 10305 35 1.817823 5 Xe dxy 29 0.615435 5 Xe dxy 10306 23 -0.217659 5 Xe dxy 10307 10308 Vector 36 Occ=0.000000D+00 E= 4.332380D-01 Symmetry=ag 10309 MO Center= 3.4D-12, -1.2D-13, -1.4D-13, r^2= 1.9D+00 10310 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10311 ----- ------------ --------------- ----- ------------ --------------- 10312 37 1.013690 5 Xe dyy 34 -0.742179 5 Xe dxx 10313 31 0.343259 5 Xe dyy 39 -0.271737 5 Xe dzz 10314 28 -0.251201 5 Xe dxx 10315 10316 Vector 37 Occ=0.000000D+00 E= 1.353776D+00 Symmetry=ag 10317 MO Center= 1.4D-11, 2.4D-13, -2.2D-12, r^2= 2.7D+00 10318 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10319 ----- ------------ --------------- ----- ------------ --------------- 10320 6 5.715139 5 Xe s 34 -2.750435 5 Xe dxx 10321 37 -2.750440 5 Xe dyy 39 -2.750429 5 Xe dzz 10322 28 1.664443 5 Xe dxx 31 1.664441 5 Xe dyy 10323 33 1.664445 5 Xe dzz 4 1.560346 5 Xe s 10324 5 -1.559727 5 Xe s 10325 10326 10327 center of mass 10328 -------------- 10329 x = 0.00000000 y = 0.00000000 z = 0.00000000 10330 10331 moments of inertia (a.u.) 10332 ------------------ 10333 0.000000000000 0.000000000000 0.000000000000 10334 0.000000000000 0.000000000000 0.000000000000 10335 0.000000000000 0.000000000000 0.000000000000 10336 10337 Multipole analysis of the density 10338 --------------------------------- 10339 10340 L x y z total alpha beta nuclear 10341 - - - - ----- ----- ---- ------- 10342 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 10343 10344 1 1 0 0 0.000000 0.000000 0.000000 0.000000 10345 1 0 1 0 0.000000 0.000000 0.000000 0.000000 10346 1 0 0 1 0.000000 0.000000 0.000000 0.000000 10347 10348 2 2 0 0 -20.643927 -10.321964 -10.321964 0.000000 10349 2 1 1 0 0.000000 0.000000 0.000000 0.000000 10350 2 1 0 1 0.000000 0.000000 0.000000 0.000000 10351 2 0 2 0 -20.643745 -10.321872 -10.321872 0.000000 10352 2 0 1 1 0.000000 0.000000 0.000000 0.000000 10353 2 0 0 2 -20.644109 -10.322055 -10.322055 0.000000 10354 10355 NWChem TDDFT Module 10356 ------------------- 10357 10358 10359 General Information 10360 ------------------- 10361 No. of orbitals : 78 10362 Alpha orbitals : 39 10363 Beta orbitals : 39 10364 Alpha frozen cores : 0 10365 Beta frozen cores : 0 10366 Alpha frozen virtuals : 0 10367 Beta frozen virtuals : 0 10368 Spin multiplicity : 1 10369 Number of AO functions : 39 10370 Use of symmetry is : off 10371 Symmetry adaption is : on 10372 Schwarz screening : 0.10D-07 10373 10374 XC Information 10375 -------------- 10376 Hartree-Fock (Exact) Exchange 1.00 10377 VWN III Correlation Functional 1.00 local 10378 10379 TDDFT Information 10380 ----------------- 10381 Calculation type : Tamm-Dancoff TDDFT 10382 Wavefunction type : Restricted singlets & triplets 10383 No. of electrons : 54 10384 Alpha electrons : 27 10385 Beta electrons : 27 10386 No. of roots : 1 10387 Max subspacesize : 4200 10388 Max iterations : 100 10389 Target root : 1 10390 Target symmetry : none 10391 Symmetry restriction : off 10392 Algorithm : Optimal 10393 Davidson threshold : 0.10D-03 10394 10395 Memory Information 10396 ------------------ 10397 Available GA space size is 26212879 doubles 10398 Available MA space size is 26208370 doubles 10399 Length of a trial vector is 324 10400 Algorithm : Incore multiple tensor contraction 10401 Estimated peak GA usage is 4099455 doubles 10402 Estimated peak MA usage is 600 doubles 10403 10404 1 smallest eigenvalue differences (eV) 10405-------------------------------------------------------- 10406 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 10407-------------------------------------------------------- 10408 1 1 27 28 b2u -0.505 0.263 20.883 10409-------------------------------------------------------- 10410 10411 Entering Davidson iterations 10412 Restricted singlet excited states 10413 10414 Iter NTrls NConv DeltaV DeltaE Time 10415 ---- ------ ------ --------- --------- --------- 10416 1 1 0 0.58E-01 0.10+100 5.9 10417 2 2 0 0.52E-02 0.36E-02 6.0 10418 3 3 0 0.13E-02 0.31E-04 5.9 10419 4 4 1 0.90E-04 0.81E-06 6.0 10420 ---- ------ ------ --------- --------- --------- 10421 Convergence criterion met 10422 10423 Ground state ag -7236.463906705249 a.u. 10424 10425 ---------------------------------------------------------------------------- 10426 Root 1 singlet b2u 0.511574913 a.u. 13.9207 eV 10427 ---------------------------------------------------------------------------- 10428 Transition Moments X 0.00000 Y -1.04293 Z 0.00000 10429 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 10430 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 10431 Dipole Oscillator Strength 0.37096 10432 10433 Occ. 24 ag --- Virt. 31 b2u -0.05480 10434 Occ. 27 b2u --- Virt. 28 ag 0.99753 10435 10436 Target root = 1 10437 Target symmetry = none 10438 Ground state energy = -7236.463906705249 10439 Excitation energy = 0.511574913378 10440 Excited state energy = -7235.952331791870 10441 10442 10443 1 smallest eigenvalue differences (eV) 10444-------------------------------------------------------- 10445 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 10446-------------------------------------------------------- 10447 1 1 27 28 b2u -0.505 0.263 20.883 10448-------------------------------------------------------- 10449 10450 Entering Davidson iterations 10451 Restricted triplet excited states 10452 10453 Iter NTrls NConv DeltaV DeltaE Time 10454 ---- ------ ------ --------- --------- --------- 10455 1 1 0 0.78E-01 0.10+100 6.1 10456 2 2 0 0.75E-02 0.76E-02 5.9 10457 3 3 0 0.25E-02 0.51E-04 5.9 10458 4 4 0 0.50E-02 0.20E-04 6.1 10459 5 5 0 0.37E-03 0.11E-04 6.1 10460 6 6 1 0.24E-04 0.26E-07 6.0 10461 ---- ------ ------ --------- --------- --------- 10462 Convergence criterion met 10463 10464 Ground state ag -7236.463906705249 a.u. 10465 10466 ---------------------------------------------------------------------------- 10467 Root 1 triplet b2u 0.489912480 a.u. 13.3312 eV 10468 ---------------------------------------------------------------------------- 10469 Transition Moments Spin forbidden 10470 Oscillator Strength Spin forbidden 10471 10472 Occ. 24 ag --- Virt. 31 b2u 0.08519 10473 Occ. 27 b2u --- Virt. 28 ag -0.99379 10474 Occ. 27 b2u --- Virt. 37 ag 0.06047 10475 10476 Target root = 1 10477 Target symmetry = none 10478 Ground state energy = -7236.463906705249 10479 Excitation energy = 0.489912480437 10480 Excited state energy = -7235.973994224812 10481 10482 10483 Task times cpu: 71.6s wall: 71.7s 10484 10485 10486 NWChem Input Module 10487 ------------------- 10488 10489 10490 xc_inp: hfexch multiplicative factor not found. 10491 10492 NWChem DFT Module 10493 ----------------- 10494 10495 10496 10497 10498 Summary of "ao basis" -> "ao basis" (cartesian) 10499 ------------------------------------------------------------------------------ 10500 Tag Description Shells Functions and Types 10501 ---------------- ------------------------------ ------ --------------------- 10502 Xe user specified 14 39 6s5p3d 10503 10504 10505 Symmetry analysis of basis 10506 -------------------------- 10507 10508 ag 15 10509 au 0 10510 b1g 3 10511 b1u 5 10512 b2g 3 10513 b2u 5 10514 b3g 3 10515 b3u 5 10516 10517 Caching 1-el integrals 10518 10519 General Information 10520 ------------------- 10521 SCF calculation type: DFT 10522 Wavefunction type: closed shell. 10523 No. of atoms : 5 10524 No. of electrons : 54 10525 Alpha electrons : 27 10526 Beta electrons : 27 10527 Charge : 0 10528 Spin multiplicity: 1 10529 Use of symmetry is: off; symmetry adaption is: on 10530 Maximum number of iterations: 30 10531 AO basis - number of functions: 39 10532 number of shells: 14 10533 Convergence on energy requested: 1.00D-06 10534 Convergence on density requested: 1.00D-05 10535 Convergence on gradient requested: 5.00D-04 10536 10537 XC Information 10538 -------------- 10539 Hartree-Fock (Exact) Exchange 1.000 10540 VWN IV Correlation Functional 1.000 local 10541 10542 Grid Information 10543 ---------------- 10544 Grid used for XC integration: medium 10545 Radial quadrature: Mura-Knowles 10546 Angular quadrature: Lebedev. 10547 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 10548 --- ---------- --------- --------- --------- 10549 bq 0.00 0 0.0 0 10550 Xe 1.40 123 6.0 590 10551 Grid pruning is: on 10552 Number of quadrature shells: 123 10553 Spatial weights used: Erf1 10554 10555 Convergence Information 10556 ----------------------- 10557 Convergence aids based upon iterative change in 10558 total energy or number of iterations. 10559 Levelshifting, if invoked, occurs when the 10560 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 10561 DIIS, if invoked, will attempt to extrapolate 10562 using up to (NFOCK): 10 stored Fock matrices. 10563 10564 Damping( 0%) Levelshifting(0.5) DIIS 10565 --------------- ------------------- --------------- 10566 dE on: start ASAP start 10567 dE off: 2 iters 30 iters 30 iters 10568 10569 10570 Screening Tolerance Information 10571 ------------------------------- 10572 Density screening/tol_rho: 1.00D-10 10573 AO Gaussian exp screening on grid/accAOfunc: 14 10574 CD Gaussian exp screening on grid/accCDfunc: 20 10575 XC Gaussian exp screening on grid/accXCfunc: 20 10576 Schwarz screening/accCoul: 1.00D-08 10577 10578 10579 Superposition of Atomic Density Guess 10580 ------------------------------------- 10581 10582 Sum of atomic energies: -7231.25406038 10583 10584 Non-variational initial energy 10585 ------------------------------ 10586 10587 Total energy = -7231.254059 10588 1-e energy = -9930.471514 10589 2-e energy = 2699.217456 10590 HOMO = -0.458175 10591 LUMO = 0.296206 10592 10593 10594 Symmetry analysis of molecular orbitals - initial 10595 ------------------------------------------------- 10596 10597 Numbering of irreducible representations: 10598 10599 1 ag 2 au 3 b1g 4 b1u 5 b2g 10600 6 b2u 7 b3g 8 b3u 10601 10602 Orbital symmetries: 10603 10604 1 ag 2 ag 3 b1u 4 b3u 5 b2u 10605 6 ag 7 b1u 8 b3u 9 b2u 10 ag 10606 11 b2g 12 b3g 13 b1g 14 ag 15 ag 10607 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 10608 21 b3g 22 b1g 23 ag 24 ag 25 b1u 10609 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 10610 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 10611 36 ag 37 ag 10612 10613 Time after variat. SCF: 856.6 10614 Time prior to 1st pass: 856.6 10615 10616 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 10617 Record size in doubles = 12289 No. of grid_pts per rec = 3070 10618 Max. records in memory = 27 Max. recs in file = ********* 10619 10620 10621 !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated 10622 10623 Symmetry fudging 10624 10625 Memory utilization after 1st SCF pass: 10626 Heap Space remaining (MW): 12.77 12769388 10627 Stack Space remaining (MW): 13.11 13106872 10628 10629 convergence iter energy DeltaE RMS-Dens Diis-err time 10630 ---------------- ----- ----------------- --------- --------- --------- ------ 10631 d= 0,ls=0.0,diis 1 -7236.4627224771 -7.24D+03 5.77D-03 1.01D-02 858.5 10632 10633 !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated 10634 10635 Symmetry fudging 10636 d= 0,ls=0.0,diis 2 -7236.4638700323 -1.15D-03 8.72D-04 5.28D-04 860.4 10637 10638 !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated 10639 10640 Symmetry fudging 10641 d= 0,ls=0.0,diis 3 -7236.4639063341 -3.63D-05 1.49D-04 2.80D-06 862.3 10642 10643 !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated 10644 10645 Symmetry fudging 10646 d= 0,ls=0.0,diis 4 -7236.4639067029 -3.69D-07 1.10D-05 1.61D-08 864.2 10647 10648 !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated 10649 10650 Symmetry fudging 10651 d= 0,ls=0.0,diis 5 -7236.4639067052 -2.33D-09 6.21D-07 1.10D-10 866.1 10652 10653 10654 Total DFT energy = -7236.463906705249 10655 One electron energy = -9932.496481891572 10656 Coulomb energy = 2880.160712533085 10657 Exchange-Corr. energy = -184.128137346761 10658 Nuclear repulsion energy = 0.000000000000 10659 10660 Numeric. integr. density = 54.000000159502 10661 10662 Total iterative time = 9.5s 10663 10664 10665 10666 Occupations of the irreducible representations 10667 ---------------------------------------------- 10668 10669 irrep alpha beta 10670 -------- -------- -------- 10671 ag 9.0 9.0 10672 au 0.0 0.0 10673 b1g 2.0 2.0 10674 b1u 4.0 4.0 10675 b2g 2.0 2.0 10676 b2u 4.0 4.0 10677 b3g 2.0 2.0 10678 b3u 4.0 4.0 10679 10680 10681 DFT Final Molecular Orbital Analysis 10682 ------------------------------------ 10683 10684 Vector 17 Occ=2.000000D+00 E=-6.079209D+00 Symmetry=b3u 10685 MO Center= -3.9D-12, 8.6D-23, -1.0D-22, r^2= 1.9D-01 10686 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10687 ----- ------------ --------------- ----- ------------ --------------- 10688 13 1.191061 5 Xe px 10 0.729277 5 Xe px 10689 7 -0.213480 5 Xe px 10690 10691 Vector 18 Occ=2.000000D+00 E=-6.079207D+00 Symmetry=b2u 10692 MO Center= -8.6D-23, 3.9D-12, -8.6D-23, r^2= 1.9D-01 10693 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10694 ----- ------------ --------------- ----- ------------ --------------- 10695 14 1.191061 5 Xe py 11 0.729277 5 Xe py 10696 8 -0.213480 5 Xe py 10697 10698 Vector 19 Occ=2.000000D+00 E=-2.843630D+00 Symmetry=ag 10699 MO Center= 2.3D-28, -1.9D-28, -9.4D-28, r^2= 2.5D-01 10700 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10701 ----- ------------ --------------- ----- ------------ --------------- 10702 33 1.041915 5 Xe dzz 28 -0.762731 5 Xe dxx 10703 27 -0.414311 5 Xe dzz 22 0.303295 5 Xe dxx 10704 31 -0.279184 5 Xe dyy 10705 10706 Vector 20 Occ=2.000000D+00 E=-2.843630D+00 Symmetry=b2g 10707 MO Center= 6.8D-24, 3.8D-34, 7.5D-24, r^2= 2.5D-01 10708 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10709 ----- ------------ --------------- ----- ------------ --------------- 10710 30 1.868309 5 Xe dxz 24 -0.742922 5 Xe dxz 10711 10712 Vector 21 Occ=2.000000D+00 E=-2.843629D+00 Symmetry=b3g 10713 MO Center= -2.5D-34, -5.8D-24, 5.9D-24, r^2= 2.5D-01 10714 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10715 ----- ------------ --------------- ----- ------------ --------------- 10716 32 1.868309 5 Xe dyz 26 -0.742922 5 Xe dyz 10717 10718 Vector 22 Occ=2.000000D+00 E=-2.843628D+00 Symmetry=b1g 10719 MO Center= 5.8D-24, -6.4D-24, -2.6D-34, r^2= 2.5D-01 10720 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10721 ----- ------------ --------------- ----- ------------ --------------- 10722 29 1.868309 5 Xe dxy 23 -0.742922 5 Xe dxy 10723 10724 Vector 23 Occ=2.000000D+00 E=-2.843627D+00 Symmetry=ag 10725 MO Center= 5.8D-28, -2.1D-28, -1.1D-28, r^2= 2.5D-01 10726 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10727 ----- ------------ --------------- ----- ------------ --------------- 10728 31 1.041913 5 Xe dyy 28 -0.762737 5 Xe dxx 10729 25 -0.414310 5 Xe dyy 22 0.303298 5 Xe dxx 10730 33 -0.279176 5 Xe dzz 10731 10732 Vector 24 Occ=2.000000D+00 E=-9.963876D-01 Symmetry=ag 10733 MO Center= -1.3D-10, 1.6D-10, -8.8D-11, r^2= 1.2D+00 10734 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10735 ----- ------------ --------------- ----- ------------ --------------- 10736 5 0.696801 5 Xe s 4 0.522465 5 Xe s 10737 6 -0.473636 5 Xe s 3 -0.275084 5 Xe s 10738 10739 Vector 25 Occ=2.000000D+00 E=-5.048908D-01 Symmetry=b1u 10740 MO Center= -4.8D-21, 3.4D-21, 7.9D-11, r^2= 1.7D+00 10741 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10742 ----- ------------ --------------- ----- ------------ --------------- 10743 18 0.950135 5 Xe pz 15 0.561515 5 Xe pz 10744 12 0.251884 5 Xe pz 21 0.228232 5 Xe pz 10745 10746 Vector 26 Occ=2.000000D+00 E=-5.048812D-01 Symmetry=b3u 10747 MO Center= 1.2D-10, 5.3D-21, -7.5D-21, r^2= 1.7D+00 10748 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10749 ----- ------------ --------------- ----- ------------ --------------- 10750 16 0.950155 5 Xe px 13 0.561523 5 Xe px 10751 10 0.251888 5 Xe px 19 0.228210 5 Xe px 10752 10753 Vector 27 Occ=2.000000D+00 E=-5.048717D-01 Symmetry=b2u 10754 MO Center= -6.6D-21, -1.5D-10, -6.8D-21, r^2= 1.7D+00 10755 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10756 ----- ------------ --------------- ----- ------------ --------------- 10757 17 0.950174 5 Xe py 14 0.561531 5 Xe py 10758 11 0.251891 5 Xe py 20 0.228188 5 Xe py 10759 10760 Vector 28 Occ=0.000000D+00 E= 2.625561D-01 Symmetry=ag 10761 MO Center= -3.8D-10, -5.2D-12, 8.0D-11, r^2= 4.3D+00 10762 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10763 ----- ------------ --------------- ----- ------------ --------------- 10764 6 5.155054 5 Xe s 5 1.709561 5 Xe s 10765 34 -1.329296 5 Xe dxx 37 -1.329357 5 Xe dyy 10766 39 -1.329235 5 Xe dzz 4 0.762148 5 Xe s 10767 28 0.704120 5 Xe dxx 31 0.704099 5 Xe dyy 10768 33 0.704140 5 Xe dzz 3 -0.386473 5 Xe s 10769 10770 Vector 29 Occ=0.000000D+00 E= 3.040200D-01 Symmetry=b1u 10771 MO Center= 6.3D-13, -1.4D-12, -6.6D-11, r^2= 5.0D+00 10772 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10773 ----- ------------ --------------- ----- ------------ --------------- 10774 21 1.340733 5 Xe pz 18 -1.210379 5 Xe pz 10775 15 -0.485066 5 Xe pz 12 -0.206202 5 Xe pz 10776 10777 Vector 30 Occ=0.000000D+00 E= 3.040506D-01 Symmetry=b3u 10778 MO Center= 3.7D-10, -1.4D-12, 2.0D-12, r^2= 5.0D+00 10779 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10780 ----- ------------ --------------- ----- ------------ --------------- 10781 19 1.340736 5 Xe px 16 -1.210364 5 Xe px 10782 13 -0.485056 5 Xe px 10 -0.206198 5 Xe px 10783 10784 Vector 31 Occ=0.000000D+00 E= 3.040813D-01 Symmetry=b2u 10785 MO Center= 2.7D-13, -6.0D-12, 1.7D-12, r^2= 5.0D+00 10786 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10787 ----- ------------ --------------- ----- ------------ --------------- 10788 20 1.340740 5 Xe py 17 -1.210348 5 Xe py 10789 14 -0.485047 5 Xe py 11 -0.206194 5 Xe py 10790 10791 Vector 32 Occ=0.000000D+00 E= 4.332190D-01 Symmetry=ag 10792 MO Center= 3.6D-12, -8.8D-15, -1.1D-12, r^2= 1.9D+00 10793 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10794 ----- ------------ --------------- ----- ------------ --------------- 10795 39 1.013827 5 Xe dzz 34 -0.742067 5 Xe dxx 10796 33 0.343170 5 Xe dzz 37 -0.271534 5 Xe dyy 10797 28 -0.251299 5 Xe dxx 10798 10799 Vector 33 Occ=0.000000D+00 E= 4.332205D-01 Symmetry=b2g 10800 MO Center= -6.3D-13, 2.2D-23, -2.0D-12, r^2= 1.9D+00 10801 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10802 ----- ------------ --------------- ----- ------------ --------------- 10803 36 1.817823 5 Xe dxz 30 0.615435 5 Xe dxz 10804 24 -0.217659 5 Xe dxz 10805 10806 Vector 34 Occ=0.000000D+00 E= 4.332285D-01 Symmetry=b3g 10807 MO Center= -2.3D-23, 1.4D-12, -1.7D-12, r^2= 1.9D+00 10808 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10809 ----- ------------ --------------- ----- ------------ --------------- 10810 38 1.817823 5 Xe dyz 32 0.615435 5 Xe dyz 10811 26 -0.217659 5 Xe dyz 10812 10813 Vector 35 Occ=0.000000D+00 E= 4.332365D-01 Symmetry=b1g 10814 MO Center= -2.7D-13, 1.4D-12, -2.4D-23, r^2= 1.9D+00 10815 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10816 ----- ------------ --------------- ----- ------------ --------------- 10817 35 1.817823 5 Xe dxy 29 0.615435 5 Xe dxy 10818 23 -0.217659 5 Xe dxy 10819 10820 Vector 36 Occ=0.000000D+00 E= 4.332380D-01 Symmetry=ag 10821 MO Center= 3.4D-12, -1.2D-13, -1.4D-13, r^2= 1.9D+00 10822 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10823 ----- ------------ --------------- ----- ------------ --------------- 10824 37 1.013690 5 Xe dyy 34 -0.742179 5 Xe dxx 10825 31 0.343259 5 Xe dyy 39 -0.271737 5 Xe dzz 10826 28 -0.251201 5 Xe dxx 10827 10828 Vector 37 Occ=0.000000D+00 E= 1.353776D+00 Symmetry=ag 10829 MO Center= 1.4D-11, 2.4D-13, -2.2D-12, r^2= 2.7D+00 10830 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10831 ----- ------------ --------------- ----- ------------ --------------- 10832 6 5.715139 5 Xe s 34 -2.750435 5 Xe dxx 10833 37 -2.750440 5 Xe dyy 39 -2.750429 5 Xe dzz 10834 28 1.664443 5 Xe dxx 31 1.664441 5 Xe dyy 10835 33 1.664445 5 Xe dzz 4 1.560346 5 Xe s 10836 5 -1.559727 5 Xe s 10837 10838 10839 center of mass 10840 -------------- 10841 x = 0.00000000 y = 0.00000000 z = 0.00000000 10842 10843 moments of inertia (a.u.) 10844 ------------------ 10845 0.000000000000 0.000000000000 0.000000000000 10846 0.000000000000 0.000000000000 0.000000000000 10847 0.000000000000 0.000000000000 0.000000000000 10848 10849 Multipole analysis of the density 10850 --------------------------------- 10851 10852 L x y z total alpha beta nuclear 10853 - - - - ----- ----- ---- ------- 10854 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 10855 10856 1 1 0 0 0.000000 0.000000 0.000000 0.000000 10857 1 0 1 0 0.000000 0.000000 0.000000 0.000000 10858 1 0 0 1 0.000000 0.000000 0.000000 0.000000 10859 10860 2 2 0 0 -20.643927 -10.321964 -10.321964 0.000000 10861 2 1 1 0 0.000000 0.000000 0.000000 0.000000 10862 2 1 0 1 0.000000 0.000000 0.000000 0.000000 10863 2 0 2 0 -20.643745 -10.321872 -10.321872 0.000000 10864 2 0 1 1 0.000000 0.000000 0.000000 0.000000 10865 2 0 0 2 -20.644109 -10.322055 -10.322055 0.000000 10866 10867 NWChem TDDFT Module 10868 ------------------- 10869 10870 10871 General Information 10872 ------------------- 10873 No. of orbitals : 78 10874 Alpha orbitals : 39 10875 Beta orbitals : 39 10876 Alpha frozen cores : 0 10877 Beta frozen cores : 0 10878 Alpha frozen virtuals : 0 10879 Beta frozen virtuals : 0 10880 Spin multiplicity : 1 10881 Number of AO functions : 39 10882 Use of symmetry is : off 10883 Symmetry adaption is : on 10884 Schwarz screening : 0.10D-07 10885 10886 XC Information 10887 -------------- 10888 Hartree-Fock (Exact) Exchange 1.00 10889 VWN IV Correlation Functional 1.00 local 10890 10891 TDDFT Information 10892 ----------------- 10893 Calculation type : Tamm-Dancoff TDDFT 10894 Wavefunction type : Restricted singlets & triplets 10895 No. of electrons : 54 10896 Alpha electrons : 27 10897 Beta electrons : 27 10898 No. of roots : 1 10899 Max subspacesize : 4200 10900 Max iterations : 100 10901 Target root : 1 10902 Target symmetry : none 10903 Symmetry restriction : off 10904 Algorithm : Optimal 10905 Davidson threshold : 0.10D-03 10906 10907 Memory Information 10908 ------------------ 10909 Available GA space size is 26212879 doubles 10910 Available MA space size is 26208370 doubles 10911 Length of a trial vector is 324 10912 Algorithm : Incore multiple tensor contraction 10913 Estimated peak GA usage is 4099455 doubles 10914 Estimated peak MA usage is 600 doubles 10915 10916 1 smallest eigenvalue differences (eV) 10917-------------------------------------------------------- 10918 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 10919-------------------------------------------------------- 10920 1 1 27 28 b2u -0.505 0.263 20.883 10921-------------------------------------------------------- 10922 10923 Entering Davidson iterations 10924 Restricted singlet excited states 10925 10926 Iter NTrls NConv DeltaV DeltaE Time 10927 ---- ------ ------ --------- --------- --------- 10928 1 1 0 0.58E-01 0.10+100 5.9 10929 2 2 0 0.52E-02 0.36E-02 5.9 10930 3 3 0 0.13E-02 0.31E-04 5.9 10931 4 4 1 0.90E-04 0.81E-06 5.9 10932 ---- ------ ------ --------- --------- --------- 10933 Convergence criterion met 10934 10935 Ground state ag -7236.463906705249 a.u. 10936 10937 ---------------------------------------------------------------------------- 10938 Root 1 singlet b2u 0.511574913 a.u. 13.9207 eV 10939 ---------------------------------------------------------------------------- 10940 Transition Moments X 0.00000 Y -1.04293 Z 0.00000 10941 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 10942 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 10943 Dipole Oscillator Strength 0.37096 10944 10945 Occ. 24 ag --- Virt. 31 b2u -0.05480 10946 Occ. 27 b2u --- Virt. 28 ag 0.99753 10947 10948 Target root = 1 10949 Target symmetry = none 10950 Ground state energy = -7236.463906705249 10951 Excitation energy = 0.511574913378 10952 Excited state energy = -7235.952331791870 10953 10954 10955 1 smallest eigenvalue differences (eV) 10956-------------------------------------------------------- 10957 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 10958-------------------------------------------------------- 10959 1 1 27 28 b2u -0.505 0.263 20.883 10960-------------------------------------------------------- 10961 10962 Entering Davidson iterations 10963 Restricted triplet excited states 10964 10965 Iter NTrls NConv DeltaV DeltaE Time 10966 ---- ------ ------ --------- --------- --------- 10967 1 1 0 0.78E-01 0.10+100 6.0 10968 2 2 0 0.75E-02 0.76E-02 6.0 10969 3 3 0 0.27E-02 0.54E-04 6.0 10970 4 4 0 0.55E-02 0.26E-04 6.1 10971 5 5 0 0.38E-03 0.12E-04 6.1 10972 6 6 1 0.24E-04 0.27E-07 6.1 10973 ---- ------ ------ --------- --------- --------- 10974 Convergence criterion met 10975 10976 Ground state ag -7236.463906705249 a.u. 10977 10978 ---------------------------------------------------------------------------- 10979 Root 1 triplet b2u 0.489549000 a.u. 13.3213 eV 10980 ---------------------------------------------------------------------------- 10981 Transition Moments Spin forbidden 10982 Oscillator Strength Spin forbidden 10983 10984 Occ. 24 ag --- Virt. 31 b2u 0.08535 10985 Occ. 27 b2u --- Virt. 28 ag -0.99362 10986 Occ. 27 b2u --- Virt. 37 ag 0.06050 10987 10988 Target root = 1 10989 Target symmetry = none 10990 Ground state energy = -7236.463906705249 10991 Excitation energy = 0.489548999718 10992 Excited state energy = -7235.974357705531 10993 10994 10995 Task times cpu: 71.3s wall: 71.4s 10996 10997 10998 NWChem Input Module 10999 ------------------- 11000 11001 11002 xc_inp: hfexch multiplicative factor not found. 11003 11004 NWChem DFT Module 11005 ----------------- 11006 11007 11008 11009 11010 Summary of "ao basis" -> "ao basis" (cartesian) 11011 ------------------------------------------------------------------------------ 11012 Tag Description Shells Functions and Types 11013 ---------------- ------------------------------ ------ --------------------- 11014 Xe user specified 14 39 6s5p3d 11015 11016 11017 Symmetry analysis of basis 11018 -------------------------- 11019 11020 ag 15 11021 au 0 11022 b1g 3 11023 b1u 5 11024 b2g 3 11025 b2u 5 11026 b3g 3 11027 b3u 5 11028 11029 Caching 1-el integrals 11030 11031 General Information 11032 ------------------- 11033 SCF calculation type: DFT 11034 Wavefunction type: closed shell. 11035 No. of atoms : 5 11036 No. of electrons : 54 11037 Alpha electrons : 27 11038 Beta electrons : 27 11039 Charge : 0 11040 Spin multiplicity: 1 11041 Use of symmetry is: off; symmetry adaption is: on 11042 Maximum number of iterations: 30 11043 AO basis - number of functions: 39 11044 number of shells: 14 11045 Convergence on energy requested: 1.00D-06 11046 Convergence on density requested: 1.00D-05 11047 Convergence on gradient requested: 5.00D-04 11048 11049 XC Information 11050 -------------- 11051 Hartree-Fock (Exact) Exchange 1.000 11052 VWN V Correlation Functional 1.000 local 11053 11054 Grid Information 11055 ---------------- 11056 Grid used for XC integration: medium 11057 Radial quadrature: Mura-Knowles 11058 Angular quadrature: Lebedev. 11059 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 11060 --- ---------- --------- --------- --------- 11061 bq 0.00 0 0.0 0 11062 Xe 1.40 123 6.0 590 11063 Grid pruning is: on 11064 Number of quadrature shells: 123 11065 Spatial weights used: Erf1 11066 11067 Convergence Information 11068 ----------------------- 11069 Convergence aids based upon iterative change in 11070 total energy or number of iterations. 11071 Levelshifting, if invoked, occurs when the 11072 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 11073 DIIS, if invoked, will attempt to extrapolate 11074 using up to (NFOCK): 10 stored Fock matrices. 11075 11076 Damping( 0%) Levelshifting(0.5) DIIS 11077 --------------- ------------------- --------------- 11078 dE on: start ASAP start 11079 dE off: 2 iters 30 iters 30 iters 11080 11081 11082 Screening Tolerance Information 11083 ------------------------------- 11084 Density screening/tol_rho: 1.00D-10 11085 AO Gaussian exp screening on grid/accAOfunc: 14 11086 CD Gaussian exp screening on grid/accCDfunc: 20 11087 XC Gaussian exp screening on grid/accXCfunc: 20 11088 Schwarz screening/accCoul: 1.00D-08 11089 11090 11091 Superposition of Atomic Density Guess 11092 ------------------------------------- 11093 11094 Sum of atomic energies: -7231.25406038 11095 11096 Non-variational initial energy 11097 ------------------------------ 11098 11099 Total energy = -7231.254059 11100 1-e energy = -9930.471514 11101 2-e energy = 2699.217456 11102 HOMO = -0.458175 11103 LUMO = 0.296206 11104 11105 11106 Symmetry analysis of molecular orbitals - initial 11107 ------------------------------------------------- 11108 11109 Numbering of irreducible representations: 11110 11111 1 ag 2 au 3 b1g 4 b1u 5 b2g 11112 6 b2u 7 b3g 8 b3u 11113 11114 Orbital symmetries: 11115 11116 1 ag 2 ag 3 b1u 4 b3u 5 b2u 11117 6 ag 7 b1u 8 b3u 9 b2u 10 ag 11118 11 b2g 12 b3g 13 b1g 14 ag 15 ag 11119 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 11120 21 b3g 22 b1g 23 ag 24 ag 25 b1u 11121 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 11122 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 11123 36 ag 37 ag 11124 11125 Time after variat. SCF: 927.9 11126 Time prior to 1st pass: 927.9 11127 11128 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 11129 Record size in doubles = 12289 No. of grid_pts per rec = 3070 11130 Max. records in memory = 27 Max. recs in file = ********* 11131 11132 11133 !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated 11134 11135 Symmetry fudging 11136 11137 Memory utilization after 1st SCF pass: 11138 Heap Space remaining (MW): 12.77 12769388 11139 Stack Space remaining (MW): 13.11 13106872 11140 11141 convergence iter energy DeltaE RMS-Dens Diis-err time 11142 ---------------- ----- ----------------- --------- --------- --------- ------ 11143 d= 0,ls=0.0,diis 1 -7236.4627224771 -7.24D+03 5.77D-03 1.01D-02 929.8 11144 11145 !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated 11146 11147 Symmetry fudging 11148 d= 0,ls=0.0,diis 2 -7236.4638700323 -1.15D-03 8.72D-04 5.28D-04 931.8 11149 11150 !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated 11151 11152 Symmetry fudging 11153 d= 0,ls=0.0,diis 3 -7236.4639063341 -3.63D-05 1.49D-04 2.80D-06 933.7 11154 11155 !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated 11156 11157 Symmetry fudging 11158 d= 0,ls=0.0,diis 4 -7236.4639067029 -3.69D-07 1.10D-05 1.61D-08 935.6 11159 11160 !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated 11161 11162 Symmetry fudging 11163 d= 0,ls=0.0,diis 5 -7236.4639067052 -2.33D-09 6.21D-07 1.10D-10 937.5 11164 11165 11166 Total DFT energy = -7236.463906705249 11167 One electron energy = -9932.496481891572 11168 Coulomb energy = 2880.160712533085 11169 Exchange-Corr. energy = -184.128137346761 11170 Nuclear repulsion energy = 0.000000000000 11171 11172 Numeric. integr. density = 54.000000159502 11173 11174 Total iterative time = 9.6s 11175 11176 11177 11178 Occupations of the irreducible representations 11179 ---------------------------------------------- 11180 11181 irrep alpha beta 11182 -------- -------- -------- 11183 ag 9.0 9.0 11184 au 0.0 0.0 11185 b1g 2.0 2.0 11186 b1u 4.0 4.0 11187 b2g 2.0 2.0 11188 b2u 4.0 4.0 11189 b3g 2.0 2.0 11190 b3u 4.0 4.0 11191 11192 11193 DFT Final Molecular Orbital Analysis 11194 ------------------------------------ 11195 11196 Vector 17 Occ=2.000000D+00 E=-6.079209D+00 Symmetry=b3u 11197 MO Center= -3.9D-12, 8.6D-23, -1.0D-22, r^2= 1.9D-01 11198 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11199 ----- ------------ --------------- ----- ------------ --------------- 11200 13 1.191061 5 Xe px 10 0.729277 5 Xe px 11201 7 -0.213480 5 Xe px 11202 11203 Vector 18 Occ=2.000000D+00 E=-6.079207D+00 Symmetry=b2u 11204 MO Center= -8.6D-23, 3.9D-12, -8.6D-23, r^2= 1.9D-01 11205 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11206 ----- ------------ --------------- ----- ------------ --------------- 11207 14 1.191061 5 Xe py 11 0.729277 5 Xe py 11208 8 -0.213480 5 Xe py 11209 11210 Vector 19 Occ=2.000000D+00 E=-2.843630D+00 Symmetry=ag 11211 MO Center= 2.3D-28, -1.9D-28, -9.4D-28, r^2= 2.5D-01 11212 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11213 ----- ------------ --------------- ----- ------------ --------------- 11214 33 1.041915 5 Xe dzz 28 -0.762731 5 Xe dxx 11215 27 -0.414311 5 Xe dzz 22 0.303295 5 Xe dxx 11216 31 -0.279184 5 Xe dyy 11217 11218 Vector 20 Occ=2.000000D+00 E=-2.843630D+00 Symmetry=b2g 11219 MO Center= 6.8D-24, 3.8D-34, 7.5D-24, r^2= 2.5D-01 11220 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11221 ----- ------------ --------------- ----- ------------ --------------- 11222 30 1.868309 5 Xe dxz 24 -0.742922 5 Xe dxz 11223 11224 Vector 21 Occ=2.000000D+00 E=-2.843629D+00 Symmetry=b3g 11225 MO Center= -2.5D-34, -5.8D-24, 5.9D-24, r^2= 2.5D-01 11226 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11227 ----- ------------ --------------- ----- ------------ --------------- 11228 32 1.868309 5 Xe dyz 26 -0.742922 5 Xe dyz 11229 11230 Vector 22 Occ=2.000000D+00 E=-2.843628D+00 Symmetry=b1g 11231 MO Center= 5.8D-24, -6.4D-24, -2.6D-34, r^2= 2.5D-01 11232 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11233 ----- ------------ --------------- ----- ------------ --------------- 11234 29 1.868309 5 Xe dxy 23 -0.742922 5 Xe dxy 11235 11236 Vector 23 Occ=2.000000D+00 E=-2.843627D+00 Symmetry=ag 11237 MO Center= 5.8D-28, -2.1D-28, -1.1D-28, r^2= 2.5D-01 11238 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11239 ----- ------------ --------------- ----- ------------ --------------- 11240 31 1.041913 5 Xe dyy 28 -0.762737 5 Xe dxx 11241 25 -0.414310 5 Xe dyy 22 0.303298 5 Xe dxx 11242 33 -0.279176 5 Xe dzz 11243 11244 Vector 24 Occ=2.000000D+00 E=-9.963876D-01 Symmetry=ag 11245 MO Center= -1.3D-10, 1.6D-10, -8.8D-11, r^2= 1.2D+00 11246 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11247 ----- ------------ --------------- ----- ------------ --------------- 11248 5 0.696801 5 Xe s 4 0.522465 5 Xe s 11249 6 -0.473636 5 Xe s 3 -0.275084 5 Xe s 11250 11251 Vector 25 Occ=2.000000D+00 E=-5.048908D-01 Symmetry=b1u 11252 MO Center= -4.8D-21, 3.4D-21, 7.9D-11, r^2= 1.7D+00 11253 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11254 ----- ------------ --------------- ----- ------------ --------------- 11255 18 0.950135 5 Xe pz 15 0.561515 5 Xe pz 11256 12 0.251884 5 Xe pz 21 0.228232 5 Xe pz 11257 11258 Vector 26 Occ=2.000000D+00 E=-5.048812D-01 Symmetry=b3u 11259 MO Center= 1.2D-10, 5.3D-21, -7.5D-21, r^2= 1.7D+00 11260 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11261 ----- ------------ --------------- ----- ------------ --------------- 11262 16 0.950155 5 Xe px 13 0.561523 5 Xe px 11263 10 0.251888 5 Xe px 19 0.228210 5 Xe px 11264 11265 Vector 27 Occ=2.000000D+00 E=-5.048717D-01 Symmetry=b2u 11266 MO Center= -6.6D-21, -1.5D-10, -6.8D-21, r^2= 1.7D+00 11267 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11268 ----- ------------ --------------- ----- ------------ --------------- 11269 17 0.950174 5 Xe py 14 0.561531 5 Xe py 11270 11 0.251891 5 Xe py 20 0.228188 5 Xe py 11271 11272 Vector 28 Occ=0.000000D+00 E= 2.625561D-01 Symmetry=ag 11273 MO Center= -3.8D-10, -5.2D-12, 8.0D-11, r^2= 4.3D+00 11274 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11275 ----- ------------ --------------- ----- ------------ --------------- 11276 6 5.155054 5 Xe s 5 1.709561 5 Xe s 11277 34 -1.329296 5 Xe dxx 37 -1.329357 5 Xe dyy 11278 39 -1.329235 5 Xe dzz 4 0.762148 5 Xe s 11279 28 0.704120 5 Xe dxx 31 0.704099 5 Xe dyy 11280 33 0.704140 5 Xe dzz 3 -0.386473 5 Xe s 11281 11282 Vector 29 Occ=0.000000D+00 E= 3.040200D-01 Symmetry=b1u 11283 MO Center= 6.3D-13, -1.4D-12, -6.6D-11, r^2= 5.0D+00 11284 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11285 ----- ------------ --------------- ----- ------------ --------------- 11286 21 1.340733 5 Xe pz 18 -1.210379 5 Xe pz 11287 15 -0.485066 5 Xe pz 12 -0.206202 5 Xe pz 11288 11289 Vector 30 Occ=0.000000D+00 E= 3.040506D-01 Symmetry=b3u 11290 MO Center= 3.7D-10, -1.4D-12, 2.0D-12, r^2= 5.0D+00 11291 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11292 ----- ------------ --------------- ----- ------------ --------------- 11293 19 1.340736 5 Xe px 16 -1.210364 5 Xe px 11294 13 -0.485056 5 Xe px 10 -0.206198 5 Xe px 11295 11296 Vector 31 Occ=0.000000D+00 E= 3.040813D-01 Symmetry=b2u 11297 MO Center= 2.7D-13, -6.0D-12, 1.7D-12, r^2= 5.0D+00 11298 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11299 ----- ------------ --------------- ----- ------------ --------------- 11300 20 1.340740 5 Xe py 17 -1.210348 5 Xe py 11301 14 -0.485047 5 Xe py 11 -0.206194 5 Xe py 11302 11303 Vector 32 Occ=0.000000D+00 E= 4.332190D-01 Symmetry=ag 11304 MO Center= 3.6D-12, -8.8D-15, -1.1D-12, r^2= 1.9D+00 11305 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11306 ----- ------------ --------------- ----- ------------ --------------- 11307 39 1.013827 5 Xe dzz 34 -0.742067 5 Xe dxx 11308 33 0.343170 5 Xe dzz 37 -0.271534 5 Xe dyy 11309 28 -0.251299 5 Xe dxx 11310 11311 Vector 33 Occ=0.000000D+00 E= 4.332205D-01 Symmetry=b2g 11312 MO Center= -6.3D-13, 2.2D-23, -2.0D-12, r^2= 1.9D+00 11313 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11314 ----- ------------ --------------- ----- ------------ --------------- 11315 36 1.817823 5 Xe dxz 30 0.615435 5 Xe dxz 11316 24 -0.217659 5 Xe dxz 11317 11318 Vector 34 Occ=0.000000D+00 E= 4.332285D-01 Symmetry=b3g 11319 MO Center= -2.3D-23, 1.4D-12, -1.7D-12, r^2= 1.9D+00 11320 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11321 ----- ------------ --------------- ----- ------------ --------------- 11322 38 1.817823 5 Xe dyz 32 0.615435 5 Xe dyz 11323 26 -0.217659 5 Xe dyz 11324 11325 Vector 35 Occ=0.000000D+00 E= 4.332365D-01 Symmetry=b1g 11326 MO Center= -2.7D-13, 1.4D-12, -2.4D-23, r^2= 1.9D+00 11327 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11328 ----- ------------ --------------- ----- ------------ --------------- 11329 35 1.817823 5 Xe dxy 29 0.615435 5 Xe dxy 11330 23 -0.217659 5 Xe dxy 11331 11332 Vector 36 Occ=0.000000D+00 E= 4.332380D-01 Symmetry=ag 11333 MO Center= 3.4D-12, -1.2D-13, -1.4D-13, r^2= 1.9D+00 11334 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11335 ----- ------------ --------------- ----- ------------ --------------- 11336 37 1.013690 5 Xe dyy 34 -0.742179 5 Xe dxx 11337 31 0.343259 5 Xe dyy 39 -0.271737 5 Xe dzz 11338 28 -0.251201 5 Xe dxx 11339 11340 Vector 37 Occ=0.000000D+00 E= 1.353776D+00 Symmetry=ag 11341 MO Center= 1.4D-11, 2.4D-13, -2.2D-12, r^2= 2.7D+00 11342 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11343 ----- ------------ --------------- ----- ------------ --------------- 11344 6 5.715139 5 Xe s 34 -2.750435 5 Xe dxx 11345 37 -2.750440 5 Xe dyy 39 -2.750429 5 Xe dzz 11346 28 1.664443 5 Xe dxx 31 1.664441 5 Xe dyy 11347 33 1.664445 5 Xe dzz 4 1.560346 5 Xe s 11348 5 -1.559727 5 Xe s 11349 11350 11351 center of mass 11352 -------------- 11353 x = 0.00000000 y = 0.00000000 z = 0.00000000 11354 11355 moments of inertia (a.u.) 11356 ------------------ 11357 0.000000000000 0.000000000000 0.000000000000 11358 0.000000000000 0.000000000000 0.000000000000 11359 0.000000000000 0.000000000000 0.000000000000 11360 11361 Multipole analysis of the density 11362 --------------------------------- 11363 11364 L x y z total alpha beta nuclear 11365 - - - - ----- ----- ---- ------- 11366 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 11367 11368 1 1 0 0 0.000000 0.000000 0.000000 0.000000 11369 1 0 1 0 0.000000 0.000000 0.000000 0.000000 11370 1 0 0 1 0.000000 0.000000 0.000000 0.000000 11371 11372 2 2 0 0 -20.643927 -10.321964 -10.321964 0.000000 11373 2 1 1 0 0.000000 0.000000 0.000000 0.000000 11374 2 1 0 1 0.000000 0.000000 0.000000 0.000000 11375 2 0 2 0 -20.643745 -10.321872 -10.321872 0.000000 11376 2 0 1 1 0.000000 0.000000 0.000000 0.000000 11377 2 0 0 2 -20.644109 -10.322055 -10.322055 0.000000 11378 11379 NWChem TDDFT Module 11380 ------------------- 11381 11382 11383 General Information 11384 ------------------- 11385 No. of orbitals : 78 11386 Alpha orbitals : 39 11387 Beta orbitals : 39 11388 Alpha frozen cores : 0 11389 Beta frozen cores : 0 11390 Alpha frozen virtuals : 0 11391 Beta frozen virtuals : 0 11392 Spin multiplicity : 1 11393 Number of AO functions : 39 11394 Use of symmetry is : off 11395 Symmetry adaption is : on 11396 Schwarz screening : 0.10D-07 11397 11398 XC Information 11399 -------------- 11400 Hartree-Fock (Exact) Exchange 1.00 11401 VWN V Correlation Functional 1.00 local 11402 11403 TDDFT Information 11404 ----------------- 11405 Calculation type : Tamm-Dancoff TDDFT 11406 Wavefunction type : Restricted singlets & triplets 11407 No. of electrons : 54 11408 Alpha electrons : 27 11409 Beta electrons : 27 11410 No. of roots : 1 11411 Max subspacesize : 4200 11412 Max iterations : 100 11413 Target root : 1 11414 Target symmetry : none 11415 Symmetry restriction : off 11416 Algorithm : Optimal 11417 Davidson threshold : 0.10D-03 11418 11419 Memory Information 11420 ------------------ 11421 Available GA space size is 26212879 doubles 11422 Available MA space size is 26208370 doubles 11423 Length of a trial vector is 324 11424 Algorithm : Incore multiple tensor contraction 11425 Estimated peak GA usage is 4099455 doubles 11426 Estimated peak MA usage is 600 doubles 11427 11428 1 smallest eigenvalue differences (eV) 11429-------------------------------------------------------- 11430 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 11431-------------------------------------------------------- 11432 1 1 27 28 b2u -0.505 0.263 20.883 11433-------------------------------------------------------- 11434 11435 Entering Davidson iterations 11436 Restricted singlet excited states 11437 11438 Iter NTrls NConv DeltaV DeltaE Time 11439 ---- ------ ------ --------- --------- --------- 11440 1 1 0 0.58E-01 0.10+100 6.0 11441 2 2 0 0.52E-02 0.36E-02 6.0 11442 3 3 0 0.13E-02 0.31E-04 6.1 11443 4 4 1 0.90E-04 0.81E-06 6.1 11444 ---- ------ ------ --------- --------- --------- 11445 Convergence criterion met 11446 11447 Ground state ag -7236.463906705249 a.u. 11448 11449 ---------------------------------------------------------------------------- 11450 Root 1 singlet b2u 0.511574913 a.u. 13.9207 eV 11451 ---------------------------------------------------------------------------- 11452 Transition Moments X 0.00000 Y -1.04293 Z 0.00000 11453 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 11454 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 11455 Dipole Oscillator Strength 0.37096 11456 11457 Occ. 24 ag --- Virt. 31 b2u -0.05480 11458 Occ. 27 b2u --- Virt. 28 ag 0.99753 11459 11460 Target root = 1 11461 Target symmetry = none 11462 Ground state energy = -7236.463906705249 11463 Excitation energy = 0.511574913378 11464 Excited state energy = -7235.952331791870 11465 11466 11467 1 smallest eigenvalue differences (eV) 11468-------------------------------------------------------- 11469 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 11470-------------------------------------------------------- 11471 1 1 27 28 b2u -0.505 0.263 20.883 11472-------------------------------------------------------- 11473 11474 Entering Davidson iterations 11475 Restricted triplet excited states 11476 11477 Iter NTrls NConv DeltaV DeltaE Time 11478 ---- ------ ------ --------- --------- --------- 11479 1 1 0 0.78E-01 0.10+100 6.1 11480 2 2 0 0.75E-02 0.76E-02 6.1 11481 3 3 0 0.25E-02 0.51E-04 6.1 11482 4 4 0 0.51E-02 0.21E-04 6.0 11483 5 5 0 0.37E-03 0.11E-04 5.9 11484 6 6 1 0.24E-04 0.27E-07 5.9 11485 ---- ------ ------ --------- --------- --------- 11486 Convergence criterion met 11487 11488 Ground state ag -7236.463906705249 a.u. 11489 11490 ---------------------------------------------------------------------------- 11491 Root 1 triplet b2u 0.489849575 a.u. 13.3295 eV 11492 ---------------------------------------------------------------------------- 11493 Transition Moments Spin forbidden 11494 Oscillator Strength Spin forbidden 11495 11496 Occ. 24 ag --- Virt. 31 b2u 0.08522 11497 Occ. 27 b2u --- Virt. 28 ag -0.99376 11498 Occ. 27 b2u --- Virt. 37 ag 0.06048 11499 11500 Target root = 1 11501 Target symmetry = none 11502 Ground state energy = -7236.463906705249 11503 Excitation energy = 0.489849574885 11504 Excited state energy = -7235.974057130364 11505 11506 11507 Task times cpu: 71.7s wall: 71.8s 11508 11509 11510 NWChem Input Module 11511 ------------------- 11512 11513 11514 xc_inp: hfexch multiplicative factor not found. 11515 11516 NWChem DFT Module 11517 ----------------- 11518 11519 11520 11521 11522 Summary of "ao basis" -> "ao basis" (cartesian) 11523 ------------------------------------------------------------------------------ 11524 Tag Description Shells Functions and Types 11525 ---------------- ------------------------------ ------ --------------------- 11526 Xe user specified 14 39 6s5p3d 11527 11528 11529 Symmetry analysis of basis 11530 -------------------------- 11531 11532 ag 15 11533 au 0 11534 b1g 3 11535 b1u 5 11536 b2g 3 11537 b2u 5 11538 b3g 3 11539 b3u 5 11540 11541 Caching 1-el integrals 11542 11543 General Information 11544 ------------------- 11545 SCF calculation type: DFT 11546 Wavefunction type: closed shell. 11547 No. of atoms : 5 11548 No. of electrons : 54 11549 Alpha electrons : 27 11550 Beta electrons : 27 11551 Charge : 0 11552 Spin multiplicity: 1 11553 Use of symmetry is: off; symmetry adaption is: on 11554 Maximum number of iterations: 30 11555 AO basis - number of functions: 39 11556 number of shells: 14 11557 Convergence on energy requested: 1.00D-06 11558 Convergence on density requested: 1.00D-05 11559 Convergence on gradient requested: 5.00D-04 11560 11561 XC Information 11562 -------------- 11563 Hartree-Fock (Exact) Exchange 1.000 11564 Perdew 1991 LDA Correlation Functional 1.000 local 11565 11566 Grid Information 11567 ---------------- 11568 Grid used for XC integration: medium 11569 Radial quadrature: Mura-Knowles 11570 Angular quadrature: Lebedev. 11571 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 11572 --- ---------- --------- --------- --------- 11573 bq 0.00 0 0.0 0 11574 Xe 1.40 123 6.0 590 11575 Grid pruning is: on 11576 Number of quadrature shells: 123 11577 Spatial weights used: Erf1 11578 11579 Convergence Information 11580 ----------------------- 11581 Convergence aids based upon iterative change in 11582 total energy or number of iterations. 11583 Levelshifting, if invoked, occurs when the 11584 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 11585 DIIS, if invoked, will attempt to extrapolate 11586 using up to (NFOCK): 10 stored Fock matrices. 11587 11588 Damping( 0%) Levelshifting(0.5) DIIS 11589 --------------- ------------------- --------------- 11590 dE on: start ASAP start 11591 dE off: 2 iters 30 iters 30 iters 11592 11593 11594 Screening Tolerance Information 11595 ------------------------------- 11596 Density screening/tol_rho: 1.00D-10 11597 AO Gaussian exp screening on grid/accAOfunc: 14 11598 CD Gaussian exp screening on grid/accCDfunc: 20 11599 XC Gaussian exp screening on grid/accXCfunc: 20 11600 Schwarz screening/accCoul: 1.00D-08 11601 11602 11603 Superposition of Atomic Density Guess 11604 ------------------------------------- 11605 11606 Sum of atomic energies: -7231.25406038 11607 11608 Non-variational initial energy 11609 ------------------------------ 11610 11611 Total energy = -7231.254059 11612 1-e energy = -9930.471514 11613 2-e energy = 2699.217456 11614 HOMO = -0.458175 11615 LUMO = 0.296206 11616 11617 11618 Symmetry analysis of molecular orbitals - initial 11619 ------------------------------------------------- 11620 11621 Numbering of irreducible representations: 11622 11623 1 ag 2 au 3 b1g 4 b1u 5 b2g 11624 6 b2u 7 b3g 8 b3u 11625 11626 Orbital symmetries: 11627 11628 1 ag 2 ag 3 b1u 4 b3u 5 b2u 11629 6 ag 7 b1u 8 b3u 9 b2u 10 ag 11630 11 b2g 12 b3g 13 b1g 14 ag 15 ag 11631 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 11632 21 b3g 22 b1g 23 ag 24 ag 25 b1u 11633 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 11634 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 11635 36 ag 37 ag 11636 11637 Time after variat. SCF: 999.6 11638 Time prior to 1st pass: 999.6 11639 11640 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 11641 Record size in doubles = 12289 No. of grid_pts per rec = 3070 11642 Max. records in memory = 27 Max. recs in file = ********* 11643 11644 11645 !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated 11646 11647 Symmetry fudging 11648 11649 Memory utilization after 1st SCF pass: 11650 Heap Space remaining (MW): 12.77 12769388 11651 Stack Space remaining (MW): 13.11 13106872 11652 11653 convergence iter energy DeltaE RMS-Dens Diis-err time 11654 ---------------- ----- ----------------- --------- --------- --------- ------ 11655 d= 0,ls=0.0,diis 1 -7236.4407814680 -7.24D+03 5.72D-03 1.00D-02 1001.5 11656 11657 !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated 11658 11659 Symmetry fudging 11660 d= 0,ls=0.0,diis 2 -7236.4419047446 -1.12D-03 8.64D-04 5.17D-04 1003.3 11661 11662 !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated 11663 11664 Symmetry fudging 11665 d= 0,ls=0.0,diis 3 -7236.4419403590 -3.56D-05 1.47D-04 2.71D-06 1005.2 11666 11667 !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated 11668 11669 Symmetry fudging 11670 d= 0,ls=0.0,diis 4 -7236.4419407182 -3.59D-07 1.09D-05 1.61D-08 1007.1 11671 11672 !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated 11673 11674 Symmetry fudging 11675 d= 0,ls=0.0,diis 5 -7236.4419407205 -2.32D-09 6.21D-07 1.08D-10 1009.0 11676 11677 11678 Total DFT energy = -7236.441940720490 11679 One electron energy = -9932.479403606287 11680 Coulomb energy = 2880.143145898345 11681 Exchange-Corr. energy = -184.105683012548 11682 Nuclear repulsion energy = 0.000000000000 11683 11684 Numeric. integr. density = 54.000000159568 11685 11686 Total iterative time = 9.4s 11687 11688 11689 11690 Occupations of the irreducible representations 11691 ---------------------------------------------- 11692 11693 irrep alpha beta 11694 -------- -------- -------- 11695 ag 9.0 9.0 11696 au 0.0 0.0 11697 b1g 2.0 2.0 11698 b1u 4.0 4.0 11699 b2g 2.0 2.0 11700 b2u 4.0 4.0 11701 b3g 2.0 2.0 11702 b3u 4.0 4.0 11703 11704 11705 DFT Final Molecular Orbital Analysis 11706 ------------------------------------ 11707 11708 Vector 17 Occ=2.000000D+00 E=-6.079005D+00 Symmetry=b3u 11709 MO Center= -3.7D-12, 8.3D-23, -9.8D-23, r^2= 1.9D-01 11710 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11711 ----- ------------ --------------- ----- ------------ --------------- 11712 13 1.191060 5 Xe px 10 0.729275 5 Xe px 11713 7 -0.213480 5 Xe px 11714 11715 Vector 18 Occ=2.000000D+00 E=-6.079004D+00 Symmetry=b2u 11716 MO Center= -8.3D-23, 3.8D-12, -8.4D-23, r^2= 1.9D-01 11717 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11718 ----- ------------ --------------- ----- ------------ --------------- 11719 14 1.191060 5 Xe py 11 0.729275 5 Xe py 11720 8 -0.213480 5 Xe py 11721 11722 Vector 19 Occ=2.000000D+00 E=-2.843435D+00 Symmetry=ag 11723 MO Center= 1.6D-28, 1.2D-28, -8.9D-28, r^2= 2.5D-01 11724 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11725 ----- ------------ --------------- ----- ------------ --------------- 11726 33 1.041914 5 Xe dzz 28 -0.762730 5 Xe dxx 11727 27 -0.414309 5 Xe dzz 22 0.303294 5 Xe dxx 11728 31 -0.279183 5 Xe dyy 11729 11730 Vector 20 Occ=2.000000D+00 E=-2.843435D+00 Symmetry=b2g 11731 MO Center= 6.8D-24, 3.7D-34, 7.4D-24, r^2= 2.5D-01 11732 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11733 ----- ------------ --------------- ----- ------------ --------------- 11734 30 1.868306 5 Xe dxz 24 -0.742919 5 Xe dxz 11735 11736 Vector 21 Occ=2.000000D+00 E=-2.843434D+00 Symmetry=b3g 11737 MO Center= -2.5D-34, -5.8D-24, 5.8D-24, r^2= 2.5D-01 11738 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11739 ----- ------------ --------------- ----- ------------ --------------- 11740 32 1.868307 5 Xe dyz 26 -0.742919 5 Xe dyz 11741 11742 Vector 22 Occ=2.000000D+00 E=-2.843433D+00 Symmetry=b1g 11743 MO Center= 5.8D-24, -6.3D-24, -2.5D-34, r^2= 2.5D-01 11744 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11745 ----- ------------ --------------- ----- ------------ --------------- 11746 29 1.868307 5 Xe dxy 23 -0.742919 5 Xe dxy 11747 11748 Vector 23 Occ=2.000000D+00 E=-2.843432D+00 Symmetry=ag 11749 MO Center= -1.3D-28, -6.5D-28, 1.5D-28, r^2= 2.5D-01 11750 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11751 ----- ------------ --------------- ----- ------------ --------------- 11752 31 1.041911 5 Xe dyy 28 -0.762736 5 Xe dxx 11753 25 -0.414309 5 Xe dyy 22 0.303296 5 Xe dxx 11754 33 -0.279176 5 Xe dzz 11755 11756 Vector 24 Occ=2.000000D+00 E=-9.962624D-01 Symmetry=ag 11757 MO Center= -1.4D-12, 1.6D-12, -9.0D-13, r^2= 1.2D+00 11758 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11759 ----- ------------ --------------- ----- ------------ --------------- 11760 5 0.696636 5 Xe s 4 0.522423 5 Xe s 11761 6 -0.473919 5 Xe s 3 -0.275049 5 Xe s 11762 11763 Vector 25 Occ=2.000000D+00 E=-5.048094D-01 Symmetry=b1u 11764 MO Center= 2.7D-22, -2.8D-22, -1.2D-14, r^2= 1.7D+00 11765 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11766 ----- ------------ --------------- ----- ------------ --------------- 11767 18 0.949954 5 Xe pz 15 0.561445 5 Xe pz 11768 12 0.251854 5 Xe pz 21 0.228433 5 Xe pz 11769 11770 Vector 26 Occ=2.000000D+00 E=-5.047998D-01 Symmetry=b3u 11771 MO Center= 4.8D-13, -2.6D-22, 2.5D-22, r^2= 1.7D+00 11772 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11773 ----- ------------ --------------- ----- ------------ --------------- 11774 16 0.949974 5 Xe px 13 0.561452 5 Xe px 11775 10 0.251858 5 Xe px 19 0.228411 5 Xe px 11776 11777 Vector 27 Occ=2.000000D+00 E=-5.047903D-01 Symmetry=b2u 11778 MO Center= 3.1D-22, -6.5D-13, 3.1D-22, r^2= 1.7D+00 11779 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11780 ----- ------------ --------------- ----- ------------ --------------- 11781 17 0.949993 5 Xe py 14 0.561460 5 Xe py 11782 11 0.251861 5 Xe py 20 0.228389 5 Xe py 11783 11784 Vector 28 Occ=0.000000D+00 E= 2.624928D-01 Symmetry=ag 11785 MO Center= -3.8D-10, -5.0D-12, 8.0D-11, r^2= 4.3D+00 11786 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11787 ----- ------------ --------------- ----- ------------ --------------- 11788 6 5.155289 5 Xe s 5 1.709554 5 Xe s 11789 34 -1.329426 5 Xe dxx 37 -1.329487 5 Xe dyy 11790 39 -1.329365 5 Xe dzz 4 0.762231 5 Xe s 11791 28 0.704179 5 Xe dxx 31 0.704158 5 Xe dyy 11792 33 0.704199 5 Xe dzz 3 -0.386488 5 Xe s 11793 11794 Vector 29 Occ=0.000000D+00 E= 3.039999D-01 Symmetry=b1u 11795 MO Center= 6.2D-13, -1.4D-12, -7.4D-11, r^2= 5.0D+00 11796 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11797 ----- ------------ --------------- ----- ------------ --------------- 11798 21 1.340698 5 Xe pz 18 -1.210521 5 Xe pz 11799 15 -0.485151 5 Xe pz 12 -0.206240 5 Xe pz 11800 11801 Vector 30 Occ=0.000000D+00 E= 3.040306D-01 Symmetry=b3u 11802 MO Center= 3.6D-10, -1.4D-12, 2.0D-12, r^2= 5.0D+00 11803 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11804 ----- ------------ --------------- ----- ------------ --------------- 11805 19 1.340702 5 Xe px 16 -1.210506 5 Xe px 11806 13 -0.485141 5 Xe px 10 -0.206236 5 Xe px 11807 11808 Vector 31 Occ=0.000000D+00 E= 3.040612D-01 Symmetry=b2u 11809 MO Center= 2.6D-13, 2.7D-12, 1.7D-12, r^2= 5.0D+00 11810 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11811 ----- ------------ --------------- ----- ------------ --------------- 11812 20 1.340706 5 Xe py 17 -1.210490 5 Xe py 11813 14 -0.485132 5 Xe py 11 -0.206232 5 Xe py 11814 11815 Vector 32 Occ=0.000000D+00 E= 4.332628D-01 Symmetry=ag 11816 MO Center= 3.7D-12, -9.3D-15, -1.1D-12, r^2= 1.9D+00 11817 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11818 ----- ------------ --------------- ----- ------------ --------------- 11819 39 1.013827 5 Xe dzz 34 -0.742067 5 Xe dxx 11820 33 0.343175 5 Xe dzz 37 -0.271534 5 Xe dyy 11821 28 -0.251303 5 Xe dxx 11822 11823 Vector 33 Occ=0.000000D+00 E= 4.332643D-01 Symmetry=b2g 11824 MO Center= -6.2D-13, 1.5D-24, -2.0D-12, r^2= 1.9D+00 11825 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11826 ----- ------------ --------------- ----- ------------ --------------- 11827 36 1.817823 5 Xe dxz 30 0.615444 5 Xe dxz 11828 24 -0.217662 5 Xe dxz 11829 11830 Vector 34 Occ=0.000000D+00 E= 4.332723D-01 Symmetry=b3g 11831 MO Center= -8.0D-24, 1.4D-12, -1.7D-12, r^2= 1.9D+00 11832 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11833 ----- ------------ --------------- ----- ------------ --------------- 11834 38 1.817823 5 Xe dyz 32 0.615444 5 Xe dyz 11835 26 -0.217662 5 Xe dyz 11836 11837 Vector 35 Occ=0.000000D+00 E= 4.332804D-01 Symmetry=b1g 11838 MO Center= -2.6D-13, 1.4D-12, -8.7D-24, r^2= 1.9D+00 11839 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11840 ----- ------------ --------------- ----- ------------ --------------- 11841 35 1.817823 5 Xe dxy 29 0.615443 5 Xe dxy 11842 23 -0.217662 5 Xe dxy 11843 11844 Vector 36 Occ=0.000000D+00 E= 4.332818D-01 Symmetry=ag 11845 MO Center= 3.4D-12, -1.3D-13, -1.4D-13, r^2= 1.9D+00 11846 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11847 ----- ------------ --------------- ----- ------------ --------------- 11848 37 1.013690 5 Xe dyy 34 -0.742179 5 Xe dxx 11849 31 0.343264 5 Xe dyy 39 -0.271737 5 Xe dzz 11850 28 -0.251205 5 Xe dxx 11851 11852 Vector 37 Occ=0.000000D+00 E= 1.353817D+00 Symmetry=ag 11853 MO Center= 1.4D-11, 2.4D-13, -2.3D-12, r^2= 2.7D+00 11854 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11855 ----- ------------ --------------- ----- ------------ --------------- 11856 6 5.714951 5 Xe s 34 -2.750405 5 Xe dxx 11857 37 -2.750411 5 Xe dyy 39 -2.750399 5 Xe dzz 11858 28 1.664534 5 Xe dxx 31 1.664532 5 Xe dyy 11859 33 1.664536 5 Xe dzz 4 1.560524 5 Xe s 11860 5 -1.559918 5 Xe s 11861 11862 11863 center of mass 11864 -------------- 11865 x = 0.00000000 y = 0.00000000 z = 0.00000000 11866 11867 moments of inertia (a.u.) 11868 ------------------ 11869 0.000000000000 0.000000000000 0.000000000000 11870 0.000000000000 0.000000000000 0.000000000000 11871 0.000000000000 0.000000000000 0.000000000000 11872 11873 Multipole analysis of the density 11874 --------------------------------- 11875 11876 L x y z total alpha beta nuclear 11877 - - - - ----- ----- ---- ------- 11878 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 11879 11880 1 1 0 0 0.000000 0.000000 0.000000 0.000000 11881 1 0 1 0 0.000000 0.000000 0.000000 0.000000 11882 1 0 0 1 0.000000 0.000000 0.000000 0.000000 11883 11884 2 2 0 0 -20.647260 -10.323630 -10.323630 0.000000 11885 2 1 1 0 0.000000 0.000000 0.000000 0.000000 11886 2 1 0 1 0.000000 0.000000 0.000000 0.000000 11887 2 0 2 0 -20.647077 -10.323539 -10.323539 0.000000 11888 2 0 1 1 0.000000 0.000000 0.000000 0.000000 11889 2 0 0 2 -20.647442 -10.323721 -10.323721 0.000000 11890 11891 NWChem TDDFT Module 11892 ------------------- 11893 11894 11895 General Information 11896 ------------------- 11897 No. of orbitals : 78 11898 Alpha orbitals : 39 11899 Beta orbitals : 39 11900 Alpha frozen cores : 0 11901 Beta frozen cores : 0 11902 Alpha frozen virtuals : 0 11903 Beta frozen virtuals : 0 11904 Spin multiplicity : 1 11905 Number of AO functions : 39 11906 Use of symmetry is : off 11907 Symmetry adaption is : on 11908 Schwarz screening : 0.10D-07 11909 11910 XC Information 11911 -------------- 11912 Hartree-Fock (Exact) Exchange 1.00 11913 Perdew 1991 LDA Correlation Functional 1.00 local 11914 11915 TDDFT Information 11916 ----------------- 11917 Calculation type : Tamm-Dancoff TDDFT 11918 Wavefunction type : Restricted singlets & triplets 11919 No. of electrons : 54 11920 Alpha electrons : 27 11921 Beta electrons : 27 11922 No. of roots : 1 11923 Max subspacesize : 4200 11924 Max iterations : 100 11925 Target root : 1 11926 Target symmetry : none 11927 Symmetry restriction : off 11928 Algorithm : Optimal 11929 Davidson threshold : 0.10D-03 11930 11931 Memory Information 11932 ------------------ 11933 Available GA space size is 26212879 doubles 11934 Available MA space size is 26208370 doubles 11935 Length of a trial vector is 324 11936 Algorithm : Incore multiple tensor contraction 11937 Estimated peak GA usage is 4099455 doubles 11938 Estimated peak MA usage is 600 doubles 11939 11940 1 smallest eigenvalue differences (eV) 11941-------------------------------------------------------- 11942 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 11943-------------------------------------------------------- 11944 1 1 27 28 b2u -0.505 0.262 20.879 11945-------------------------------------------------------- 11946 11947 Entering Davidson iterations 11948 Restricted singlet excited states 11949 11950 Iter NTrls NConv DeltaV DeltaE Time 11951 ---- ------ ------ --------- --------- --------- 11952 1 1 0 0.58E-01 0.10+100 5.9 11953 2 2 0 0.52E-02 0.36E-02 5.8 11954 3 3 0 0.12E-02 0.31E-04 5.9 11955 4 4 1 0.90E-04 0.81E-06 5.8 11956 ---- ------ ------ --------- --------- --------- 11957 Convergence criterion met 11958 11959 Ground state ag -7236.441940720490 a.u. 11960 11961 ---------------------------------------------------------------------------- 11962 Root 1 singlet b2u 0.511451494 a.u. 13.9173 eV 11963 ---------------------------------------------------------------------------- 11964 Transition Moments X 0.00000 Y -1.04311 Z 0.00000 11965 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 11966 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 11967 Dipole Oscillator Strength 0.37100 11968 11969 Occ. 24 ag --- Virt. 31 b2u -0.05478 11970 Occ. 27 b2u --- Virt. 28 ag 0.99753 11971 11972 Target root = 1 11973 Target symmetry = none 11974 Ground state energy = -7236.441940720490 11975 Excitation energy = 0.511451494446 11976 Excited state energy = -7235.930489226043 11977 11978 11979 1 smallest eigenvalue differences (eV) 11980-------------------------------------------------------- 11981 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 11982-------------------------------------------------------- 11983 1 1 27 28 b2u -0.505 0.262 20.879 11984-------------------------------------------------------- 11985 11986 Entering Davidson iterations 11987 Restricted triplet excited states 11988 11989 Iter NTrls NConv DeltaV DeltaE Time 11990 ---- ------ ------ --------- --------- --------- 11991 1 1 0 0.78E-01 0.10+100 5.8 11992 2 2 0 0.74E-02 0.76E-02 5.9 11993 3 3 0 0.23E-02 0.49E-04 5.9 11994 4 4 0 0.46E-02 0.16E-04 5.9 11995 5 5 0 0.37E-03 0.99E-05 5.9 11996 6 6 1 0.24E-04 0.26E-07 5.9 11997 ---- ------ ------ --------- --------- --------- 11998 Convergence criterion met 11999 12000 Ground state ag -7236.441940720490 a.u. 12001 12002 ---------------------------------------------------------------------------- 12003 Root 1 triplet b2u 0.490022331 a.u. 13.3342 eV 12004 ---------------------------------------------------------------------------- 12005 Transition Moments Spin forbidden 12006 Oscillator Strength Spin forbidden 12007 12008 Occ. 24 ag --- Virt. 31 b2u 0.08514 12009 Occ. 27 b2u --- Virt. 28 ag -0.99391 12010 Occ. 27 b2u --- Virt. 37 ag 0.06044 12011 12012 Target root = 1 12013 Target symmetry = none 12014 Ground state energy = -7236.441940720490 12015 Excitation energy = 0.490022331127 12016 Excited state energy = -7235.951918389363 12017 12018 12019 Task times cpu: 69.9s wall: 70.4s 12020 12021 12022 NWChem Input Module 12023 ------------------- 12024 12025 12026 xc_inp: hfexch multiplicative factor not found. 12027 12028 NWChem DFT Module 12029 ----------------- 12030 12031 12032 12033 12034 Summary of "ao basis" -> "ao basis" (cartesian) 12035 ------------------------------------------------------------------------------ 12036 Tag Description Shells Functions and Types 12037 ---------------- ------------------------------ ------ --------------------- 12038 Xe user specified 14 39 6s5p3d 12039 12040 12041 Symmetry analysis of basis 12042 -------------------------- 12043 12044 ag 15 12045 au 0 12046 b1g 3 12047 b1u 5 12048 b2g 3 12049 b2u 5 12050 b3g 3 12051 b3u 5 12052 12053 Caching 1-el integrals 12054 12055 General Information 12056 ------------------- 12057 SCF calculation type: DFT 12058 Wavefunction type: closed shell. 12059 No. of atoms : 5 12060 No. of electrons : 54 12061 Alpha electrons : 27 12062 Beta electrons : 27 12063 Charge : 0 12064 Spin multiplicity: 1 12065 Use of symmetry is: off; symmetry adaption is: on 12066 Maximum number of iterations: 30 12067 AO basis - number of functions: 39 12068 number of shells: 14 12069 Convergence on energy requested: 1.00D-06 12070 Convergence on density requested: 1.00D-05 12071 Convergence on gradient requested: 5.00D-04 12072 12073 XC Information 12074 -------------- 12075 Hartree-Fock (Exact) Exchange 1.000 12076 Becke 1997 Correlation Potential 1.000 12077 12078 Grid Information 12079 ---------------- 12080 Grid used for XC integration: medium 12081 Radial quadrature: Mura-Knowles 12082 Angular quadrature: Lebedev. 12083 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 12084 --- ---------- --------- --------- --------- 12085 bq 0.00 0 0.0 0 12086 Xe 1.40 123 6.0 590 12087 Grid pruning is: on 12088 Number of quadrature shells: 123 12089 Spatial weights used: Erf1 12090 12091 Convergence Information 12092 ----------------------- 12093 Convergence aids based upon iterative change in 12094 total energy or number of iterations. 12095 Levelshifting, if invoked, occurs when the 12096 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 12097 DIIS, if invoked, will attempt to extrapolate 12098 using up to (NFOCK): 10 stored Fock matrices. 12099 12100 Damping( 0%) Levelshifting(0.5) DIIS 12101 --------------- ------------------- --------------- 12102 dE on: start ASAP start 12103 dE off: 2 iters 30 iters 30 iters 12104 12105 12106 Screening Tolerance Information 12107 ------------------------------- 12108 Density screening/tol_rho: 1.00D-10 12109 AO Gaussian exp screening on grid/accAOfunc: 14 12110 CD Gaussian exp screening on grid/accCDfunc: 20 12111 XC Gaussian exp screening on grid/accXCfunc: 20 12112 Schwarz screening/accCoul: 1.00D-08 12113 12114 12115 Superposition of Atomic Density Guess 12116 ------------------------------------- 12117 12118 Sum of atomic energies: -7231.25406038 12119 12120 Non-variational initial energy 12121 ------------------------------ 12122 12123 Total energy = -7231.254059 12124 1-e energy = -9930.471514 12125 2-e energy = 2699.217456 12126 HOMO = -0.458175 12127 LUMO = 0.296206 12128 12129 12130 Symmetry analysis of molecular orbitals - initial 12131 ------------------------------------------------- 12132 12133 Numbering of irreducible representations: 12134 12135 1 ag 2 au 3 b1g 4 b1u 5 b2g 12136 6 b2u 7 b3g 8 b3u 12137 12138 Orbital symmetries: 12139 12140 1 ag 2 ag 3 b1u 4 b3u 5 b2u 12141 6 ag 7 b1u 8 b3u 9 b2u 10 ag 12142 11 b2g 12 b3g 13 b1g 14 ag 15 ag 12143 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 12144 21 b3g 22 b1g 23 ag 24 ag 25 b1u 12145 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 12146 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 12147 36 ag 37 ag 12148 12149 Time after variat. SCF: 1069.5 12150 Time prior to 1st pass: 1069.5 12151 12152 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 12153 Record size in doubles = 12289 No. of grid_pts per rec = 3070 12154 Max. records in memory = 27 Max. recs in file = ********* 12155 12156 12157 !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated 12158 12159 Symmetry fudging 12160 12161 Memory utilization after 1st SCF pass: 12162 Heap Space remaining (MW): 12.77 12769388 12163 Stack Space remaining (MW): 13.11 13106872 12164 12165 convergence iter energy DeltaE RMS-Dens Diis-err time 12166 ---------------- ----- ----------------- --------- --------- --------- ------ 12167 d= 0,ls=0.0,diis 1 -7235.2283715331 -7.24D+03 4.45D-03 7.24D-03 1071.9 12168 12169 !! scf_movecs_sym_adapt: 9 vectors were symmetry contaminated 12170 12171 Symmetry fudging 12172 d= 0,ls=0.0,diis 2 -7235.2291318987 -7.60D-04 6.91D-04 3.33D-04 1074.2 12173 12174 !! scf_movecs_sym_adapt: 9 vectors were symmetry contaminated 12175 12176 Symmetry fudging 12177 d= 0,ls=0.0,diis 3 -7235.2277349696 1.40D-03 5.12D-04 3.46D-05 1076.5 12178 12179 !! scf_movecs_sym_adapt: 9 vectors were symmetry contaminated 12180 12181 Symmetry fudging 12182 d= 0,ls=0.0,diis 4 -7235.2277450987 -1.01D-05 9.70D-05 1.55D-06 1078.8 12183 12184 !! scf_movecs_sym_adapt: 9 vectors were symmetry contaminated 12185 12186 Symmetry fudging 12187 d= 0,ls=0.0,diis 5 -7235.2277452702 -1.72D-07 3.47D-05 8.84D-08 1081.1 12188 12189 !! scf_movecs_sym_adapt: 9 vectors were symmetry contaminated 12190 12191 Symmetry fudging 12192 d= 0,ls=0.0,diis 6 -7235.2277452945 -2.43D-08 5.75D-06 5.24D-09 1083.4 12193 12194 12195 Total DFT energy = -7235.227745294512 12196 One electron energy = -9932.239697561357 12197 Coulomb energy = 2879.893753724314 12198 Exchange-Corr. energy = -182.881801457469 12199 Nuclear repulsion energy = 0.000000000000 12200 12201 Numeric. integr. density = 54.000000160035 12202 12203 Total iterative time = 13.9s 12204 12205 12206 12207 Occupations of the irreducible representations 12208 ---------------------------------------------- 12209 12210 irrep alpha beta 12211 -------- -------- -------- 12212 ag 9.0 9.0 12213 au 0.0 0.0 12214 b1g 2.0 2.0 12215 b1u 4.0 4.0 12216 b2g 2.0 2.0 12217 b2u 4.0 4.0 12218 b3g 2.0 2.0 12219 b3u 4.0 4.0 12220 12221 12222 DFT Final Molecular Orbital Analysis 12223 ------------------------------------ 12224 12225 Vector 17 Occ=2.000000D+00 E=-6.059589D+00 Symmetry=b3u 12226 MO Center= -2.9D-11, -1.5D-22, 1.9D-22, r^2= 1.9D-01 12227 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12228 ----- ------------ --------------- ----- ------------ --------------- 12229 13 1.190699 5 Xe px 10 0.729386 5 Xe px 12230 7 -0.213567 5 Xe px 12231 12232 Vector 18 Occ=2.000000D+00 E=-6.059588D+00 Symmetry=b2u 12233 MO Center= 1.3D-22, 2.5D-11, 1.4D-22, r^2= 1.9D-01 12234 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12235 ----- ------------ --------------- ----- ------------ --------------- 12236 14 1.190699 5 Xe py 11 0.729386 5 Xe py 12237 8 -0.213567 5 Xe py 12238 12239 Vector 19 Occ=2.000000D+00 E=-2.828161D+00 Symmetry=ag 12240 MO Center= -4.3D-27, 7.3D-28, 7.5D-27, r^2= 2.5D-01 12241 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12242 ----- ------------ --------------- ----- ------------ --------------- 12243 33 1.041725 5 Xe dzz 28 -0.762593 5 Xe dxx 12244 27 -0.414367 5 Xe dzz 22 0.303336 5 Xe dxx 12245 31 -0.279131 5 Xe dyy 12246 12247 Vector 20 Occ=2.000000D+00 E=-2.828161D+00 Symmetry=b2g 12248 MO Center= 5.9D-23, -2.6D-34, 5.9D-23, r^2= 2.5D-01 12249 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12250 ----- ------------ --------------- ----- ------------ --------------- 12251 30 1.867968 5 Xe dxz 24 -0.743021 5 Xe dxz 12252 12253 Vector 21 Occ=2.000000D+00 E=-2.828160D+00 Symmetry=b3g 12254 MO Center= 2.0D-34, -5.1D-23, 4.4D-23, r^2= 2.5D-01 12255 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12256 ----- ------------ --------------- ----- ------------ --------------- 12257 32 1.867969 5 Xe dyz 26 -0.743021 5 Xe dyz 12258 12259 Vector 22 Occ=2.000000D+00 E=-2.828158D+00 Symmetry=b1g 12260 MO Center= 4.3D-23, -4.9D-23, 2.0D-34, r^2= 2.5D-01 12261 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12262 ----- ------------ --------------- ----- ------------ --------------- 12263 29 1.867969 5 Xe dxy 23 -0.743021 5 Xe dxy 12264 12265 Vector 23 Occ=2.000000D+00 E=-2.828158D+00 Symmetry=ag 12266 MO Center= 1.5D-27, 5.4D-27, 7.8D-28, r^2= 2.5D-01 12267 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12268 ----- ------------ --------------- ----- ------------ --------------- 12269 31 1.041723 5 Xe dyy 28 -0.762597 5 Xe dxx 12270 25 -0.414366 5 Xe dyy 22 0.303338 5 Xe dxx 12271 33 -0.279127 5 Xe dzz 12272 12273 Vector 24 Occ=2.000000D+00 E=-9.872855D-01 Symmetry=ag 12274 MO Center= -8.4D-13, -4.7D-13, -2.5D-12, r^2= 1.2D+00 12275 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12276 ----- ------------ --------------- ----- ------------ --------------- 12277 5 0.694589 5 Xe s 4 0.522628 5 Xe s 12278 6 -0.477914 5 Xe s 3 -0.274798 5 Xe s 12279 12280 Vector 25 Occ=2.000000D+00 E=-4.962151D-01 Symmetry=b1u 12281 MO Center= 2.4D-21, -2.5D-21, 4.5D-12, r^2= 1.7D+00 12282 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12283 ----- ------------ --------------- ----- ------------ --------------- 12284 18 0.948945 5 Xe pz 15 0.561513 5 Xe pz 12285 12 0.252055 5 Xe pz 21 0.229551 5 Xe pz 12286 12287 Vector 26 Occ=2.000000D+00 E=-4.962055D-01 Symmetry=b3u 12288 MO Center= 2.8D-12, -2.3D-21, 2.1D-21, r^2= 1.7D+00 12289 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12290 ----- ------------ --------------- ----- ------------ --------------- 12291 16 0.948965 5 Xe px 13 0.561521 5 Xe px 12292 10 0.252058 5 Xe px 19 0.229529 5 Xe px 12293 12294 Vector 27 Occ=2.000000D+00 E=-4.961960D-01 Symmetry=b2u 12295 MO Center= 3.1D-21, -2.0D-12, 3.1D-21, r^2= 1.7D+00 12296 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12297 ----- ------------ --------------- ----- ------------ --------------- 12298 17 0.948985 5 Xe py 14 0.561529 5 Xe py 12299 11 0.252061 5 Xe py 20 0.229507 5 Xe py 12300 12301 Vector 28 Occ=0.000000D+00 E= 2.691245D-01 Symmetry=ag 12302 MO Center= 1.3D-09, -8.1D-10, -1.0D-10, r^2= 4.3D+00 12303 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12304 ----- ------------ --------------- ----- ------------ --------------- 12305 6 5.151284 5 Xe s 5 1.713057 5 Xe s 12306 34 -1.327494 5 Xe dxx 37 -1.327554 5 Xe dyy 12307 39 -1.327434 5 Xe dzz 4 0.756791 5 Xe s 12308 28 0.700455 5 Xe dxx 31 0.700435 5 Xe dyy 12309 33 0.700476 5 Xe dzz 3 -0.386639 5 Xe s 12310 12311 Vector 29 Occ=0.000000D+00 E= 3.150928D-01 Symmetry=b1u 12312 MO Center= 2.5D-21, -2.7D-21, 9.8D-11, r^2= 5.0D+00 12313 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12314 ----- ------------ --------------- ----- ------------ --------------- 12315 21 1.340508 5 Xe pz 18 -1.211316 5 Xe pz 12316 15 -0.485928 5 Xe pz 12 -0.206705 5 Xe pz 12317 12318 Vector 30 Occ=0.000000D+00 E= 3.151237D-01 Symmetry=b3u 12319 MO Center= -1.3D-09, 9.2D-22, -8.4D-22, r^2= 5.0D+00 12320 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12321 ----- ------------ --------------- ----- ------------ --------------- 12322 19 1.340512 5 Xe px 16 -1.211301 5 Xe px 12323 13 -0.485918 5 Xe px 10 -0.206701 5 Xe px 12324 12325 Vector 31 Occ=0.000000D+00 E= 3.151547D-01 Symmetry=b2u 12326 MO Center= 5.4D-22, 8.2D-10, 5.3D-22, r^2= 5.0D+00 12327 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12328 ----- ------------ --------------- ----- ------------ --------------- 12329 20 1.340516 5 Xe py 17 -1.211285 5 Xe py 12330 14 -0.485909 5 Xe py 11 -0.206697 5 Xe py 12331 12332 Vector 32 Occ=0.000000D+00 E= 4.417909D-01 Symmetry=ag 12333 MO Center= 1.2D-25, -8.1D-27, 1.0D-26, r^2= 1.9D+00 12334 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12335 ----- ------------ --------------- ----- ------------ --------------- 12336 39 1.013825 5 Xe dzz 34 -0.742050 5 Xe dxx 12337 33 0.343741 5 Xe dzz 37 -0.271552 5 Xe dyy 12338 28 -0.251710 5 Xe dxx 12339 12340 Vector 33 Occ=0.000000D+00 E= 4.417924D-01 Symmetry=b2g 12341 MO Center= -1.4D-37, -8.8D-39, -2.6D-35, r^2= 1.9D+00 12342 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12343 ----- ------------ --------------- ----- ------------ --------------- 12344 36 1.817812 5 Xe dxz 30 0.616456 5 Xe dxz 12345 24 -0.218128 5 Xe dxz 12346 12347 Vector 34 Occ=0.000000D+00 E= 4.418004D-01 Symmetry=b3g 12348 MO Center= 9.4D-39, 5.1D-37, -3.2D-36, r^2= 1.9D+00 12349 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12350 ----- ------------ --------------- ----- ------------ --------------- 12351 38 1.817812 5 Xe dyz 32 0.616455 5 Xe dyz 12352 26 -0.218128 5 Xe dyz 12353 12354 Vector 35 Occ=0.000000D+00 E= 4.418084D-01 Symmetry=b1g 12355 MO Center= -1.9D-36, 2.9D-35, -7.8D-39, r^2= 1.9D+00 12356 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12357 ----- ------------ --------------- ----- ------------ --------------- 12358 35 1.817812 5 Xe dxy 29 0.616455 5 Xe dxy 12359 23 -0.218128 5 Xe dxy 12360 12361 Vector 36 Occ=0.000000D+00 E= 4.418099D-01 Symmetry=ag 12362 MO Center= -7.2D-26, -6.4D-26, 3.0D-27, r^2= 1.9D+00 12363 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12364 ----- ------------ --------------- ----- ------------ --------------- 12365 37 1.013681 5 Xe dyy 34 -0.742187 5 Xe dxx 12366 31 0.343825 5 Xe dyy 39 -0.271716 5 Xe dzz 12367 28 -0.251623 5 Xe dxx 12368 12369 Vector 37 Occ=0.000000D+00 E= 1.365296D+00 Symmetry=ag 12370 MO Center= 6.1D-24, 1.2D-25, -1.5D-25, r^2= 2.7D+00 12371 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12372 ----- ------------ --------------- ----- ------------ --------------- 12373 6 5.715143 5 Xe s 34 -2.749679 5 Xe dxx 12374 37 -2.749685 5 Xe dyy 39 -2.749674 5 Xe dzz 12375 28 1.660491 5 Xe dxx 31 1.660489 5 Xe dyy 12376 33 1.660493 5 Xe dzz 4 1.552568 5 Xe s 12377 5 -1.556232 5 Xe s 12378 12379 12380 center of mass 12381 -------------- 12382 x = 0.00000000 y = 0.00000000 z = 0.00000000 12383 12384 moments of inertia (a.u.) 12385 ------------------ 12386 0.000000000000 0.000000000000 0.000000000000 12387 0.000000000000 0.000000000000 0.000000000000 12388 0.000000000000 0.000000000000 0.000000000000 12389 12390 Multipole analysis of the density 12391 --------------------------------- 12392 12393 L x y z total alpha beta nuclear 12394 - - - - ----- ----- ---- ------- 12395 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 12396 12397 1 1 0 0 0.000000 0.000000 0.000000 0.000000 12398 1 0 1 0 0.000000 0.000000 0.000000 0.000000 12399 1 0 0 1 0.000000 0.000000 0.000000 0.000000 12400 12401 2 2 0 0 -20.670167 -10.335083 -10.335083 0.000000 12402 2 1 1 0 0.000000 0.000000 0.000000 0.000000 12403 2 1 0 1 0.000000 0.000000 0.000000 0.000000 12404 2 0 2 0 -20.669984 -10.334992 -10.334992 0.000000 12405 2 0 1 1 0.000000 0.000000 0.000000 0.000000 12406 2 0 0 2 -20.670350 -10.335175 -10.335175 0.000000 12407 12408 NWChem TDDFT Module 12409 ------------------- 12410 12411 12412 General Information 12413 ------------------- 12414 No. of orbitals : 78 12415 Alpha orbitals : 39 12416 Beta orbitals : 39 12417 Alpha frozen cores : 0 12418 Beta frozen cores : 0 12419 Alpha frozen virtuals : 0 12420 Beta frozen virtuals : 0 12421 Spin multiplicity : 1 12422 Number of AO functions : 39 12423 Use of symmetry is : off 12424 Symmetry adaption is : on 12425 Schwarz screening : 0.10D-07 12426 12427 XC Information 12428 -------------- 12429 Hartree-Fock (Exact) Exchange 1.00 12430 Becke 1997 Correlation Potential 1.00 12431 12432 TDDFT Information 12433 ----------------- 12434 Calculation type : Tamm-Dancoff TDDFT 12435 Wavefunction type : Restricted singlets & triplets 12436 No. of electrons : 54 12437 Alpha electrons : 27 12438 Beta electrons : 27 12439 No. of roots : 1 12440 Max subspacesize : 4200 12441 Max iterations : 100 12442 Target root : 1 12443 Target symmetry : none 12444 Symmetry restriction : off 12445 Algorithm : Optimal 12446 Davidson threshold : 0.10D-03 12447 12448 Memory Information 12449 ------------------ 12450 Available GA space size is 26212879 doubles 12451 Available MA space size is 26208370 doubles 12452 Length of a trial vector is 324 12453 Algorithm : Incore multiple tensor contraction 12454 Estimated peak GA usage is 4099455 doubles 12455 Estimated peak MA usage is 600 doubles 12456 12457 1 smallest eigenvalue differences (eV) 12458-------------------------------------------------------- 12459 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 12460-------------------------------------------------------- 12461 1 1 27 28 b2u -0.496 0.269 20.825 12462-------------------------------------------------------- 12463 12464 Entering Davidson iterations 12465 Restricted singlet excited states 12466 12467 Iter NTrls NConv DeltaV DeltaE Time 12468 ---- ------ ------ --------- --------- --------- 12469 1 1 0 0.56E-01 0.10+100 6.4 12470 2 2 0 0.49E-02 0.34E-02 6.5 12471 3 3 0 0.12E-02 0.31E-04 6.5 12472 4 4 1 0.93E-04 0.74E-06 6.5 12473 ---- ------ ------ --------- --------- --------- 12474 Convergence criterion met 12475 12476 Ground state ag -7235.227745294512 a.u. 12477 12478 ---------------------------------------------------------------------------- 12479 Root 1 singlet b2u 0.509108696 a.u. 13.8536 eV 12480 ---------------------------------------------------------------------------- 12481 Transition Moments X 0.00000 Y -1.03849 Z 0.00000 12482 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 12483 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 12484 Dipole Oscillator Strength 0.36603 12485 12486 Occ. 24 ag --- Virt. 31 b2u -0.05431 12487 Occ. 27 b2u --- Virt. 28 ag 0.99761 12488 12489 Target root = 1 12490 Target symmetry = none 12491 Ground state energy = -7235.227745294512 12492 Excitation energy = 0.509108695793 12493 Excited state energy = -7234.718636598719 12494 12495 12496 1 smallest eigenvalue differences (eV) 12497-------------------------------------------------------- 12498 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 12499-------------------------------------------------------- 12500 1 1 27 28 b2u -0.496 0.269 20.825 12501-------------------------------------------------------- 12502 12503 Entering Davidson iterations 12504 Restricted triplet excited states 12505 12506 Iter NTrls NConv DeltaV DeltaE Time 12507 ---- ------ ------ --------- --------- --------- 12508 1 1 0 0.79E-01 0.10+100 6.5 12509 2 2 0 0.74E-02 0.76E-02 6.5 12510 3 3 0 0.17E-02 0.43E-04 6.5 12511 4 4 0 0.21E-02 0.33E-05 6.5 12512 5 5 0 0.43E-03 0.55E-05 6.5 12513 6 6 1 0.29E-04 0.37E-07 6.5 12514 ---- ------ ------ --------- --------- --------- 12515 Convergence criterion met 12516 12517 Ground state ag -7235.227745294512 a.u. 12518 12519 ---------------------------------------------------------------------------- 12520 Root 1 triplet b2u 0.494426129 a.u. 13.4540 eV 12521 ---------------------------------------------------------------------------- 12522 Transition Moments Spin forbidden 12523 Oscillator Strength Spin forbidden 12524 12525 Occ. 24 ag --- Virt. 31 b2u -0.08234 12526 Occ. 27 b2u --- Virt. 28 ag 0.99443 12527 Occ. 27 b2u --- Virt. 37 ag -0.06317 12528 12529 Target root = 1 12530 Target symmetry = none 12531 Ground state energy = -7235.227745294512 12532 Excitation energy = 0.494426129283 12533 Excited state energy = -7234.733319165229 12534 12535 12536 Task times cpu: 81.0s wall: 82.2s 12537 12538 12539 NWChem Input Module 12540 ------------------- 12541 12542 12543 xc_inp: hfexch multiplicative factor not found. 12544 12545 NWChem DFT Module 12546 ----------------- 12547 12548 12549 12550 12551 Summary of "ao basis" -> "ao basis" (cartesian) 12552 ------------------------------------------------------------------------------ 12553 Tag Description Shells Functions and Types 12554 ---------------- ------------------------------ ------ --------------------- 12555 Xe user specified 14 39 6s5p3d 12556 12557 12558 Symmetry analysis of basis 12559 -------------------------- 12560 12561 ag 15 12562 au 0 12563 b1g 3 12564 b1u 5 12565 b2g 3 12566 b2u 5 12567 b3g 3 12568 b3u 5 12569 12570 Caching 1-el integrals 12571 12572 General Information 12573 ------------------- 12574 SCF calculation type: DFT 12575 Wavefunction type: closed shell. 12576 No. of atoms : 5 12577 No. of electrons : 54 12578 Alpha electrons : 27 12579 Beta electrons : 27 12580 Charge : 0 12581 Spin multiplicity: 1 12582 Use of symmetry is: off; symmetry adaption is: on 12583 Maximum number of iterations: 30 12584 AO basis - number of functions: 39 12585 number of shells: 14 12586 Convergence on energy requested: 1.00D-06 12587 Convergence on density requested: 1.00D-05 12588 Convergence on gradient requested: 5.00D-04 12589 12590 XC Information 12591 -------------- 12592 Hartree-Fock (Exact) Exchange 1.000 12593 Becke 1997-1 Correlation Potential 1.000 12594 12595 Grid Information 12596 ---------------- 12597 Grid used for XC integration: medium 12598 Radial quadrature: Mura-Knowles 12599 Angular quadrature: Lebedev. 12600 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 12601 --- ---------- --------- --------- --------- 12602 bq 0.00 0 0.0 0 12603 Xe 1.40 123 6.0 590 12604 Grid pruning is: on 12605 Number of quadrature shells: 123 12606 Spatial weights used: Erf1 12607 12608 Convergence Information 12609 ----------------------- 12610 Convergence aids based upon iterative change in 12611 total energy or number of iterations. 12612 Levelshifting, if invoked, occurs when the 12613 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 12614 DIIS, if invoked, will attempt to extrapolate 12615 using up to (NFOCK): 10 stored Fock matrices. 12616 12617 Damping( 0%) Levelshifting(0.5) DIIS 12618 --------------- ------------------- --------------- 12619 dE on: start ASAP start 12620 dE off: 2 iters 30 iters 30 iters 12621 12622 12623 Screening Tolerance Information 12624 ------------------------------- 12625 Density screening/tol_rho: 1.00D-10 12626 AO Gaussian exp screening on grid/accAOfunc: 14 12627 CD Gaussian exp screening on grid/accCDfunc: 20 12628 XC Gaussian exp screening on grid/accXCfunc: 20 12629 Schwarz screening/accCoul: 1.00D-08 12630 12631 12632 Superposition of Atomic Density Guess 12633 ------------------------------------- 12634 12635 Sum of atomic energies: -7231.25406038 12636 12637 Non-variational initial energy 12638 ------------------------------ 12639 12640 Total energy = -7231.254059 12641 1-e energy = -9930.471514 12642 2-e energy = 2699.217456 12643 HOMO = -0.458175 12644 LUMO = 0.296206 12645 12646 12647 Symmetry analysis of molecular orbitals - initial 12648 ------------------------------------------------- 12649 12650 Numbering of irreducible representations: 12651 12652 1 ag 2 au 3 b1g 4 b1u 5 b2g 12653 6 b2u 7 b3g 8 b3u 12654 12655 Orbital symmetries: 12656 12657 1 ag 2 ag 3 b1u 4 b3u 5 b2u 12658 6 ag 7 b1u 8 b3u 9 b2u 10 ag 12659 11 b2g 12 b3g 13 b1g 14 ag 15 ag 12660 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 12661 21 b3g 22 b1g 23 ag 24 ag 25 b1u 12662 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 12663 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 12664 36 ag 37 ag 12665 12666 Time after variat. SCF: 1150.5 12667 Time prior to 1st pass: 1150.5 12668 12669 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 12670 Record size in doubles = 12289 No. of grid_pts per rec = 3070 12671 Max. records in memory = 27 Max. recs in file = ********* 12672 12673 12674 !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated 12675 12676 Symmetry fudging 12677 12678 Memory utilization after 1st SCF pass: 12679 Heap Space remaining (MW): 12.77 12769388 12680 Stack Space remaining (MW): 13.11 13106872 12681 12682 convergence iter energy DeltaE RMS-Dens Diis-err time 12683 ---------------- ----- ----------------- --------- --------- --------- ------ 12684 d= 0,ls=0.0,diis 1 -7235.1699767720 -7.24D+03 4.31D-03 8.31D-03 1152.8 12685 12686 !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated 12687 12688 Symmetry fudging 12689 d= 0,ls=0.0,diis 2 -7235.1707061735 -7.29D-04 6.82D-04 3.16D-04 1155.1 12690 12691 !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated 12692 12693 Symmetry fudging 12694 d= 0,ls=0.0,diis 3 -7235.1687824850 1.92D-03 6.00D-04 6.32D-05 1157.4 12695 12696 !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated 12697 12698 Symmetry fudging 12699 d= 0,ls=0.0,diis 4 -7235.1688006861 -1.82D-05 2.25D-04 4.10D-06 1159.8 12700 12701 !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated 12702 12703 Symmetry fudging 12704 d= 0,ls=0.0,diis 5 -7235.1688013977 -7.12D-07 8.10D-05 4.71D-07 1162.1 12705 12706 !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated 12707 12708 Symmetry fudging 12709 d= 0,ls=0.0,diis 6 -7235.1688015294 -1.32D-07 1.35D-05 3.41D-08 1164.4 12710 12711 !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated 12712 12713 Symmetry fudging 12714 d= 0,ls=0.0,diis 7 -7235.1688015394 -1.01D-08 3.30D-06 1.44D-09 1166.7 12715 12716 12717 Total DFT energy = -7235.168801539436 12718 One electron energy = -9932.250715463559 12719 Coulomb energy = 2879.904666892868 12720 Exchange-Corr. energy = -182.822752968744 12721 Nuclear repulsion energy = 0.000000000000 12722 12723 Numeric. integr. density = 54.000000159943 12724 12725 Total iterative time = 16.2s 12726 12727 12728 12729 Occupations of the irreducible representations 12730 ---------------------------------------------- 12731 12732 irrep alpha beta 12733 -------- -------- -------- 12734 ag 9.0 9.0 12735 au 0.0 0.0 12736 b1g 2.0 2.0 12737 b1u 4.0 4.0 12738 b2g 2.0 2.0 12739 b2u 4.0 4.0 12740 b3g 2.0 2.0 12741 b3u 4.0 4.0 12742 12743 12744 DFT Final Molecular Orbital Analysis 12745 ------------------------------------ 12746 12747 Vector 17 Occ=2.000000D+00 E=-6.058150D+00 Symmetry=b3u 12748 MO Center= -5.2D-11, -6.1D-22, 7.6D-22, r^2= 1.9D-01 12749 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12750 ----- ------------ --------------- ----- ------------ --------------- 12751 13 1.190646 5 Xe px 10 0.729404 5 Xe px 12752 7 -0.213580 5 Xe px 12753 12754 Vector 18 Occ=2.000000D+00 E=-6.058149D+00 Symmetry=b2u 12755 MO Center= 5.6D-22, 4.8D-11, 5.8D-22, r^2= 1.9D-01 12756 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12757 ----- ------------ --------------- ----- ------------ --------------- 12758 14 1.190646 5 Xe py 11 0.729404 5 Xe py 12759 8 -0.213580 5 Xe py 12760 12761 Vector 19 Occ=2.000000D+00 E=-2.827386D+00 Symmetry=ag 12762 MO Center= -1.0D-26, -4.6D-28, 5.2D-27, r^2= 2.5D-01 12763 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12764 ----- ------------ --------------- ----- ------------ --------------- 12765 33 1.041699 5 Xe dzz 28 -0.762576 5 Xe dxx 12766 27 -0.414375 5 Xe dzz 22 0.303343 5 Xe dxx 12767 31 -0.279123 5 Xe dyy 12768 12769 Vector 20 Occ=2.000000D+00 E=-2.827386D+00 Symmetry=b2g 12770 MO Center= 1.5D-22, -1.5D-33, 1.5D-22, r^2= 2.5D-01 12771 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12772 ----- ------------ --------------- ----- ------------ --------------- 12773 30 1.867924 5 Xe dxz 24 -0.743036 5 Xe dxz 12774 12775 Vector 21 Occ=2.000000D+00 E=-2.827385D+00 Symmetry=b3g 12776 MO Center= 1.1D-33, -1.3D-22, 1.1D-22, r^2= 2.5D-01 12777 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12778 ----- ------------ --------------- ----- ------------ --------------- 12779 32 1.867924 5 Xe dyz 26 -0.743036 5 Xe dyz 12780 12781 Vector 22 Occ=2.000000D+00 E=-2.827384D+00 Symmetry=b1g 12782 MO Center= 1.1D-22, -1.3D-22, 1.1D-33, r^2= 2.5D-01 12783 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12784 ----- ------------ --------------- ----- ------------ --------------- 12785 29 1.867924 5 Xe dxy 23 -0.743036 5 Xe dxy 12786 12787 Vector 23 Occ=2.000000D+00 E=-2.827383D+00 Symmetry=ag 12788 MO Center= -5.0D-27, -6.9D-27, -2.8D-27, r^2= 2.5D-01 12789 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12790 ----- ------------ --------------- ----- ------------ --------------- 12791 31 1.041699 5 Xe dyy 28 -0.762577 5 Xe dxx 12792 25 -0.414375 5 Xe dyy 22 0.303343 5 Xe dxx 12793 33 -0.279122 5 Xe dzz 12794 12795 Vector 24 Occ=2.000000D+00 E=-9.873125D-01 Symmetry=ag 12796 MO Center= 2.5D-10, -3.8D-10, 3.4D-11, r^2= 1.2D+00 12797 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12798 ----- ------------ --------------- ----- ------------ --------------- 12799 5 0.694464 5 Xe s 4 0.523243 5 Xe s 12800 6 -0.478206 5 Xe s 3 -0.274846 5 Xe s 12801 12802 Vector 25 Occ=2.000000D+00 E=-4.961765D-01 Symmetry=b1u 12803 MO Center= 3.7D-21, -3.9D-21, 3.4D-12, r^2= 1.7D+00 12804 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12805 ----- ------------ --------------- ----- ------------ --------------- 12806 18 0.949267 5 Xe pz 15 0.561712 5 Xe pz 12807 12 0.252165 5 Xe pz 21 0.229196 5 Xe pz 12808 12809 Vector 26 Occ=2.000000D+00 E=-4.961670D-01 Symmetry=b3u 12810 MO Center= -2.0D-10, -4.8D-20, 4.6D-20, r^2= 1.7D+00 12811 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12812 ----- ------------ --------------- ----- ------------ --------------- 12813 16 0.949286 5 Xe px 13 0.561719 5 Xe px 12814 10 0.252168 5 Xe px 19 0.229174 5 Xe px 12815 12816 Vector 27 Occ=2.000000D+00 E=-4.961574D-01 Symmetry=b2u 12817 MO Center= 7.9D-20, 3.3D-10, 7.9D-20, r^2= 1.7D+00 12818 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12819 ----- ------------ --------------- ----- ------------ --------------- 12820 17 0.949306 5 Xe py 14 0.561727 5 Xe py 12821 11 0.252172 5 Xe py 20 0.229152 5 Xe py 12822 12823 Vector 28 Occ=0.000000D+00 E= 2.691816D-01 Symmetry=ag 12824 MO Center= 7.3D-25, -4.5D-25, 5.0D-25, r^2= 4.3D+00 12825 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12826 ----- ------------ --------------- ----- ------------ --------------- 12827 6 5.148157 5 Xe s 5 1.714375 5 Xe s 12828 34 -1.325929 5 Xe dxx 37 -1.325989 5 Xe dyy 12829 39 -1.325869 5 Xe dzz 4 0.754651 5 Xe s 12830 28 0.698874 5 Xe dxx 31 0.698854 5 Xe dyy 12831 33 0.698894 5 Xe dzz 3 -0.386633 5 Xe s 12832 12833 Vector 29 Occ=0.000000D+00 E= 3.161424D-01 Symmetry=b1u 12834 MO Center= 3.9D-20, -4.0D-20, -4.1D-11, r^2= 5.0D+00 12835 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12836 ----- ------------ --------------- ----- ------------ --------------- 12837 21 1.340569 5 Xe pz 18 -1.211065 5 Xe pz 12838 15 -0.485825 5 Xe pz 12 -0.206677 5 Xe pz 12839 12840 Vector 30 Occ=0.000000D+00 E= 3.161734D-01 Symmetry=b3u 12841 MO Center= -5.6D-11, -5.6D-20, 5.3D-20, r^2= 5.0D+00 12842 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12843 ----- ------------ --------------- ----- ------------ --------------- 12844 19 1.340573 5 Xe px 16 -1.211049 5 Xe px 12845 13 -0.485815 5 Xe px 10 -0.206673 5 Xe px 12846 12847 Vector 31 Occ=0.000000D+00 E= 3.162044D-01 Symmetry=b2u 12848 MO Center= 5.5D-20, 5.5D-11, 5.4D-20, r^2= 5.0D+00 12849 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12850 ----- ------------ --------------- ----- ------------ --------------- 12851 20 1.340576 5 Xe py 17 -1.211034 5 Xe py 12852 14 -0.485806 5 Xe py 11 -0.206669 5 Xe py 12853 12854 Vector 32 Occ=0.000000D+00 E= 4.419171D-01 Symmetry=ag 12855 MO Center= 2.0D-27, -1.8D-26, 9.2D-28, r^2= 1.9D+00 12856 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12857 ----- ------------ --------------- ----- ------------ --------------- 12858 39 1.013825 5 Xe dzz 34 -0.742048 5 Xe dxx 12859 33 0.343816 5 Xe dzz 37 -0.271556 5 Xe dyy 12860 28 -0.251764 5 Xe dxx 12861 12862 Vector 33 Occ=0.000000D+00 E= 4.419186D-01 Symmetry=b2g 12863 MO Center= 2.9D-36, -9.2D-42, 4.9D-35, r^2= 1.9D+00 12864 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12865 ----- ------------ --------------- ----- ------------ --------------- 12866 36 1.817811 5 Xe dxz 30 0.616589 5 Xe dxz 12867 24 -0.218190 5 Xe dxz 12868 12869 Vector 34 Occ=0.000000D+00 E= 4.419266D-01 Symmetry=b3g 12870 MO Center= -3.7D-40, 1.7D-37, -4.3D-35, r^2= 1.9D+00 12871 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12872 ----- ------------ --------------- ----- ------------ --------------- 12873 38 1.817811 5 Xe dyz 32 0.616588 5 Xe dyz 12874 26 -0.218190 5 Xe dyz 12875 12876 Vector 35 Occ=0.000000D+00 E= 4.419346D-01 Symmetry=b1g 12877 MO Center= 6.1D-36, -6.1D-36, 3.6D-40, r^2= 1.9D+00 12878 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12879 ----- ------------ --------------- ----- ------------ --------------- 12880 35 1.817811 5 Xe dxy 29 0.616588 5 Xe dxy 12881 23 -0.218190 5 Xe dxy 12882 12883 Vector 36 Occ=0.000000D+00 E= 4.419361D-01 Symmetry=ag 12884 MO Center= -6.8D-26, -1.2D-25, -8.6D-27, r^2= 1.9D+00 12885 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12886 ----- ------------ --------------- ----- ------------ --------------- 12887 37 1.013680 5 Xe dyy 34 -0.742189 5 Xe dxx 12888 31 0.343899 5 Xe dyy 39 -0.271712 5 Xe dzz 12889 28 -0.251679 5 Xe dxx 12890 12891 Vector 37 Occ=0.000000D+00 E= 1.365980D+00 Symmetry=ag 12892 MO Center= 3.0D-25, 1.7D-24, 3.5D-25, r^2= 2.7D+00 12893 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12894 ----- ------------ --------------- ----- ------------ --------------- 12895 6 5.717050 5 Xe s 34 -2.749954 5 Xe dxx 12896 37 -2.749960 5 Xe dyy 39 -2.749949 5 Xe dzz 12897 28 1.659526 5 Xe dxx 31 1.659524 5 Xe dyy 12898 33 1.659528 5 Xe dzz 4 1.550561 5 Xe s 12899 5 -1.554385 5 Xe s 12900 12901 12902 center of mass 12903 -------------- 12904 x = 0.00000000 y = 0.00000000 z = 0.00000000 12905 12906 moments of inertia (a.u.) 12907 ------------------ 12908 0.000000000000 0.000000000000 0.000000000000 12909 0.000000000000 0.000000000000 0.000000000000 12910 0.000000000000 0.000000000000 0.000000000000 12911 12912 Multipole analysis of the density 12913 --------------------------------- 12914 12915 L x y z total alpha beta nuclear 12916 - - - - ----- ----- ---- ------- 12917 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 12918 12919 1 1 0 0 0.000000 0.000000 0.000000 0.000000 12920 1 0 1 0 0.000000 0.000000 0.000000 0.000000 12921 1 0 0 1 0.000000 0.000000 0.000000 0.000000 12922 12923 2 2 0 0 -20.665028 -10.332514 -10.332514 0.000000 12924 2 1 1 0 0.000000 0.000000 0.000000 0.000000 12925 2 1 0 1 0.000000 0.000000 0.000000 0.000000 12926 2 0 2 0 -20.664846 -10.332423 -10.332423 0.000000 12927 2 0 1 1 0.000000 0.000000 0.000000 0.000000 12928 2 0 0 2 -20.665211 -10.332606 -10.332606 0.000000 12929 12930 NWChem TDDFT Module 12931 ------------------- 12932 12933 12934 General Information 12935 ------------------- 12936 No. of orbitals : 78 12937 Alpha orbitals : 39 12938 Beta orbitals : 39 12939 Alpha frozen cores : 0 12940 Beta frozen cores : 0 12941 Alpha frozen virtuals : 0 12942 Beta frozen virtuals : 0 12943 Spin multiplicity : 1 12944 Number of AO functions : 39 12945 Use of symmetry is : off 12946 Symmetry adaption is : on 12947 Schwarz screening : 0.10D-07 12948 12949 XC Information 12950 -------------- 12951 Hartree-Fock (Exact) Exchange 1.00 12952 Becke 1997-1 Correlation Potential 1.00 12953 12954 TDDFT Information 12955 ----------------- 12956 Calculation type : Tamm-Dancoff TDDFT 12957 Wavefunction type : Restricted singlets & triplets 12958 No. of electrons : 54 12959 Alpha electrons : 27 12960 Beta electrons : 27 12961 No. of roots : 1 12962 Max subspacesize : 4200 12963 Max iterations : 100 12964 Target root : 1 12965 Target symmetry : none 12966 Symmetry restriction : off 12967 Algorithm : Optimal 12968 Davidson threshold : 0.10D-03 12969 12970 Memory Information 12971 ------------------ 12972 Available GA space size is 26212879 doubles 12973 Available MA space size is 26208370 doubles 12974 Length of a trial vector is 324 12975 Algorithm : Incore multiple tensor contraction 12976 Estimated peak GA usage is 4099455 doubles 12977 Estimated peak MA usage is 600 doubles 12978 12979 1 smallest eigenvalue differences (eV) 12980-------------------------------------------------------- 12981 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 12982-------------------------------------------------------- 12983 1 1 27 28 b2u -0.496 0.269 20.826 12984-------------------------------------------------------- 12985 12986 Entering Davidson iterations 12987 Restricted singlet excited states 12988 12989 Iter NTrls NConv DeltaV DeltaE Time 12990 ---- ------ ------ --------- --------- --------- 12991 1 1 0 0.56E-01 0.10+100 6.7 12992 2 2 0 0.49E-02 0.34E-02 6.8 12993 3 3 0 0.11E-02 0.30E-04 6.8 12994 4 4 1 0.93E-04 0.73E-06 6.8 12995 ---- ------ ------ --------- --------- --------- 12996 Convergence criterion met 12997 12998 Ground state ag -7235.168801539436 a.u. 12999 13000 ---------------------------------------------------------------------------- 13001 Root 1 singlet b2u 0.508907964 a.u. 13.8481 eV 13002 ---------------------------------------------------------------------------- 13003 Transition Moments X 0.00000 Y -1.03699 Z 0.00000 13004 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 13005 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 13006 Dipole Oscillator Strength 0.36484 13007 13008 Occ. 24 ag --- Virt. 31 b2u -0.05423 13009 Occ. 27 b2u --- Virt. 28 ag 0.99763 13010 13011 Target root = 1 13012 Target symmetry = none 13013 Ground state energy = -7235.168801539436 13014 Excitation energy = 0.508907964169 13015 Excited state energy = -7234.659893575266 13016 13017 13018 1 smallest eigenvalue differences (eV) 13019-------------------------------------------------------- 13020 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 13021-------------------------------------------------------- 13022 1 1 27 28 b2u -0.496 0.269 20.826 13023-------------------------------------------------------- 13024 13025 Entering Davidson iterations 13026 Restricted triplet excited states 13027 13028 Iter NTrls NConv DeltaV DeltaE Time 13029 ---- ------ ------ --------- --------- --------- 13030 1 1 0 0.79E-01 0.10+100 6.8 13031 2 2 0 0.75E-02 0.76E-02 6.8 13032 3 3 0 0.22E-02 0.49E-04 6.8 13033 4 4 0 0.46E-02 0.14E-04 6.8 13034 5 5 0 0.45E-03 0.13E-04 6.8 13035 6 6 1 0.30E-04 0.40E-07 6.8 13036 ---- ------ ------ --------- --------- --------- 13037 Convergence criterion met 13038 13039 Ground state ag -7235.168801539436 a.u. 13040 13041 ---------------------------------------------------------------------------- 13042 Root 1 triplet b2u 0.495826944 a.u. 13.4921 eV 13043 ---------------------------------------------------------------------------- 13044 Transition Moments Spin forbidden 13045 Oscillator Strength Spin forbidden 13046 13047 Occ. 24 ag --- Virt. 31 b2u 0.08163 13048 Occ. 27 b2u --- Virt. 28 ag -0.99409 13049 Occ. 27 b2u --- Virt. 37 ag 0.06343 13050 13051 Target root = 1 13052 Target symmetry = none 13053 Ground state energy = -7235.168801539436 13054 Excitation energy = 0.495826944009 13055 Excited state energy = -7234.672974595426 13056 13057 13058 Task times cpu: 86.0s wall: 86.2s 13059 13060 13061 NWChem Input Module 13062 ------------------- 13063 13064 13065 xc_inp: hfexch multiplicative factor not found. 13066 13067 NWChem DFT Module 13068 ----------------- 13069 13070 13071 13072 13073 Summary of "ao basis" -> "ao basis" (cartesian) 13074 ------------------------------------------------------------------------------ 13075 Tag Description Shells Functions and Types 13076 ---------------- ------------------------------ ------ --------------------- 13077 Xe user specified 14 39 6s5p3d 13078 13079 13080 Symmetry analysis of basis 13081 -------------------------- 13082 13083 ag 15 13084 au 0 13085 b1g 3 13086 b1u 5 13087 b2g 3 13088 b2u 5 13089 b3g 3 13090 b3u 5 13091 13092 Caching 1-el integrals 13093 13094 General Information 13095 ------------------- 13096 SCF calculation type: DFT 13097 Wavefunction type: closed shell. 13098 No. of atoms : 5 13099 No. of electrons : 54 13100 Alpha electrons : 27 13101 Beta electrons : 27 13102 Charge : 0 13103 Spin multiplicity: 1 13104 Use of symmetry is: off; symmetry adaption is: on 13105 Maximum number of iterations: 30 13106 AO basis - number of functions: 39 13107 number of shells: 14 13108 Convergence on energy requested: 1.00D-06 13109 Convergence on density requested: 1.00D-05 13110 Convergence on gradient requested: 5.00D-04 13111 13112 XC Information 13113 -------------- 13114 Hartree-Fock (Exact) Exchange 1.000 13115 Lee-Yang-Parr Correlation Functional 1.000 13116 13117 Grid Information 13118 ---------------- 13119 Grid used for XC integration: medium 13120 Radial quadrature: Mura-Knowles 13121 Angular quadrature: Lebedev. 13122 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 13123 --- ---------- --------- --------- --------- 13124 bq 0.00 0 0.0 0 13125 Xe 1.40 123 6.0 590 13126 Grid pruning is: on 13127 Number of quadrature shells: 123 13128 Spatial weights used: Erf1 13129 13130 Convergence Information 13131 ----------------------- 13132 Convergence aids based upon iterative change in 13133 total energy or number of iterations. 13134 Levelshifting, if invoked, occurs when the 13135 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 13136 DIIS, if invoked, will attempt to extrapolate 13137 using up to (NFOCK): 10 stored Fock matrices. 13138 13139 Damping( 0%) Levelshifting(0.5) DIIS 13140 --------------- ------------------- --------------- 13141 dE on: start ASAP start 13142 dE off: 2 iters 30 iters 30 iters 13143 13144 13145 Screening Tolerance Information 13146 ------------------------------- 13147 Density screening/tol_rho: 1.00D-10 13148 AO Gaussian exp screening on grid/accAOfunc: 14 13149 CD Gaussian exp screening on grid/accCDfunc: 20 13150 XC Gaussian exp screening on grid/accXCfunc: 20 13151 Schwarz screening/accCoul: 1.00D-08 13152 13153 13154 Superposition of Atomic Density Guess 13155 ------------------------------------- 13156 13157 Sum of atomic energies: -7231.25406038 13158 13159 Non-variational initial energy 13160 ------------------------------ 13161 13162 Total energy = -7231.254059 13163 1-e energy = -9930.471514 13164 2-e energy = 2699.217456 13165 HOMO = -0.458175 13166 LUMO = 0.296206 13167 13168 13169 Symmetry analysis of molecular orbitals - initial 13170 ------------------------------------------------- 13171 13172 Numbering of irreducible representations: 13173 13174 1 ag 2 au 3 b1g 4 b1u 5 b2g 13175 6 b2u 7 b3g 8 b3u 13176 13177 Orbital symmetries: 13178 13179 1 ag 2 ag 3 b1u 4 b3u 5 b2u 13180 6 ag 7 b1u 8 b3u 9 b2u 10 ag 13181 11 b2g 12 b3g 13 b1g 14 ag 15 ag 13182 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 13183 21 b3g 22 b1g 23 ag 24 ag 25 b1u 13184 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 13185 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 13186 36 ag 37 ag 13187 13188 Time after variat. SCF: 1236.6 13189 Time prior to 1st pass: 1236.6 13190 13191 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 13192 Record size in doubles = 12289 No. of grid_pts per rec = 3070 13193 Max. records in memory = 27 Max. recs in file = ********* 13194 13195 13196 !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated 13197 13198 Symmetry fudging 13199 13200 Memory utilization after 1st SCF pass: 13201 Heap Space remaining (MW): 12.77 12769388 13202 Stack Space remaining (MW): 13.11 13106872 13203 13204 convergence iter energy DeltaE RMS-Dens Diis-err time 13205 ---------------- ----- ----------------- --------- --------- --------- ------ 13206 d= 0,ls=0.0,diis 1 -7234.0095276377 -7.23D+03 3.18D-03 3.42D-03 1238.8 13207 13208 !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated 13209 13210 Symmetry fudging 13211 d= 0,ls=0.0,diis 2 -7234.0099373316 -4.10D-04 5.29D-04 1.84D-04 1240.9 13212 13213 !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated 13214 13215 Symmetry fudging 13216 d= 0,ls=0.0,diis 3 -7234.0099510425 -1.37D-05 8.16D-05 7.99D-07 1243.1 13217 13218 !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated 13219 13220 Symmetry fudging 13221 d= 0,ls=0.0,diis 4 -7234.0099511298 -8.74D-08 1.04D-05 8.16D-09 1245.2 13222 13223 !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated 13224 13225 Symmetry fudging 13226 d= 0,ls=0.0,diis 5 -7234.0099511307 -8.97D-10 3.77D-07 1.06D-11 1247.4 13227 13228 13229 Total DFT energy = -7234.009951130725 13230 One electron energy = -9931.776443357438 13231 Coulomb energy = 2879.417328092823 13232 Exchange-Corr. energy = -181.650835866111 13233 Nuclear repulsion energy = 0.000000000000 13234 13235 Numeric. integr. density = 54.000000162005 13236 13237 Total iterative time = 10.8s 13238 13239 13240 13241 Occupations of the irreducible representations 13242 ---------------------------------------------- 13243 13244 irrep alpha beta 13245 -------- -------- -------- 13246 ag 9.0 9.0 13247 au 0.0 0.0 13248 b1g 2.0 2.0 13249 b1u 4.0 4.0 13250 b2g 2.0 2.0 13251 b2u 4.0 4.0 13252 b3g 2.0 2.0 13253 b3u 4.0 4.0 13254 13255 13256 DFT Final Molecular Orbital Analysis 13257 ------------------------------------ 13258 13259 Vector 17 Occ=2.000000D+00 E=-6.053427D+00 Symmetry=b3u 13260 MO Center= 4.4D-11, 1.6D-21, -1.9D-21, r^2= 1.9D-01 13261 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13262 ----- ------------ --------------- ----- ------------ --------------- 13263 13 1.190605 5 Xe px 10 0.729275 5 Xe px 13264 7 -0.213525 5 Xe px 13265 13266 Vector 18 Occ=2.000000D+00 E=-6.053425D+00 Symmetry=b2u 13267 MO Center= -1.5D-21, -4.1D-11, -1.5D-21, r^2= 1.9D-01 13268 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13269 ----- ------------ --------------- ----- ------------ --------------- 13270 14 1.190605 5 Xe py 11 0.729275 5 Xe py 13271 8 -0.213525 5 Xe py 13272 13273 Vector 19 Occ=2.000000D+00 E=-2.820029D+00 Symmetry=ag 13274 MO Center= 7.8D-28, 7.5D-28, -2.7D-28, r^2= 2.5D-01 13275 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13276 ----- ------------ --------------- ----- ------------ --------------- 13277 33 1.041663 5 Xe dzz 28 -0.762543 5 Xe dxx 13278 27 -0.414411 5 Xe dzz 22 0.303367 5 Xe dxx 13279 31 -0.279119 5 Xe dyy 13280 13281 Vector 20 Occ=2.000000D+00 E=-2.820029D+00 Symmetry=b2g 13282 MO Center= -5.4D-23, -1.6D-33, -5.8D-23, r^2= 2.5D-01 13283 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13284 ----- ------------ --------------- ----- ------------ --------------- 13285 30 1.867854 5 Xe dxz 24 -0.743099 5 Xe dxz 13286 13287 Vector 21 Occ=2.000000D+00 E=-2.820028D+00 Symmetry=b3g 13288 MO Center= 8.9D-34, 4.6D-23, -5.0D-23, r^2= 2.5D-01 13289 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13290 ----- ------------ --------------- ----- ------------ --------------- 13291 32 1.867854 5 Xe dyz 26 -0.743099 5 Xe dyz 13292 13293 Vector 22 Occ=2.000000D+00 E=-2.820026D+00 Symmetry=b1g 13294 MO Center= -4.9D-23, 4.9D-23, 1.0D-33, r^2= 2.5D-01 13295 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13296 ----- ------------ --------------- ----- ------------ --------------- 13297 29 1.867855 5 Xe dxy 23 -0.743099 5 Xe dxy 13298 13299 Vector 23 Occ=2.000000D+00 E=-2.820026D+00 Symmetry=ag 13300 MO Center= -9.0D-27, -4.6D-27, 1.6D-27, r^2= 2.5D-01 13301 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13302 ----- ------------ --------------- ----- ------------ --------------- 13303 31 1.041658 5 Xe dyy 28 -0.762554 5 Xe dxx 13304 25 -0.414409 5 Xe dyy 22 0.303371 5 Xe dxx 13305 33 -0.279105 5 Xe dzz 13306 13307 Vector 24 Occ=2.000000D+00 E=-9.788539D-01 Symmetry=ag 13308 MO Center= 3.3D-09, -3.1D-09, 3.0D-09, r^2= 1.2D+00 13309 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13310 ----- ------------ --------------- ----- ------------ --------------- 13311 5 0.696100 5 Xe s 4 0.517053 5 Xe s 13312 6 -0.489028 5 Xe s 3 -0.274841 5 Xe s 13313 13314 Vector 25 Occ=2.000000D+00 E=-4.877465D-01 Symmetry=b1u 13315 MO Center= -1.6D-18, 1.3D-18, -3.1D-09, r^2= 1.7D+00 13316 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13317 ----- ------------ --------------- ----- ------------ --------------- 13318 18 0.943251 5 Xe pz 15 0.559348 5 Xe pz 13319 12 0.251125 5 Xe pz 21 0.235839 5 Xe pz 13320 13321 Vector 26 Occ=2.000000D+00 E=-4.877369D-01 Symmetry=b3u 13322 MO Center= -3.3D-09, 1.4D-18, -1.8D-18, r^2= 1.7D+00 13323 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13324 ----- ------------ --------------- ----- ------------ --------------- 13325 16 0.943271 5 Xe px 13 0.559356 5 Xe px 13326 10 0.251128 5 Xe px 19 0.235817 5 Xe px 13327 13328 Vector 27 Occ=2.000000D+00 E=-4.877273D-01 Symmetry=b2u 13329 MO Center= -1.3D-18, 3.1D-09, -1.3D-18, r^2= 1.7D+00 13330 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13331 ----- ------------ --------------- ----- ------------ --------------- 13332 17 0.943292 5 Xe py 14 0.559364 5 Xe py 13333 11 0.251132 5 Xe py 20 0.235794 5 Xe py 13334 13335 Vector 28 Occ=0.000000D+00 E= 2.711777D-01 Symmetry=ag 13336 MO Center= -3.2D-24, 3.1D-25, -2.8D-25, r^2= 4.3D+00 13337 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13338 ----- ------------ --------------- ----- ------------ --------------- 13339 6 5.177156 5 Xe s 5 1.703418 5 Xe s 13340 34 -1.340537 5 Xe dxx 37 -1.340594 5 Xe dyy 13341 39 -1.340479 5 Xe dzz 4 0.772942 5 Xe s 13342 28 0.712423 5 Xe dxx 31 0.712404 5 Xe dyy 13343 33 0.712443 5 Xe dzz 3 -0.387013 5 Xe s 13344 13345 Vector 29 Occ=0.000000D+00 E= 3.125443D-01 Symmetry=b1u 13346 MO Center= 6.3D-20, -5.0D-20, 2.1D-11, r^2= 5.0D+00 13347 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13348 ----- ------------ --------------- ----- ------------ --------------- 13349 21 1.339416 5 Xe pz 18 -1.215757 5 Xe pz 13350 15 -0.488656 5 Xe pz 12 -0.207921 5 Xe pz 13351 13352 Vector 30 Occ=0.000000D+00 E= 3.125746D-01 Symmetry=b3u 13353 MO Center= 7.9D-12, -2.4D-20, 3.0D-20, r^2= 5.0D+00 13354 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13355 ----- ------------ --------------- ----- ------------ --------------- 13356 19 1.339420 5 Xe px 16 -1.215741 5 Xe px 13357 13 -0.488647 5 Xe px 10 -0.207917 5 Xe px 13358 13359 Vector 31 Occ=0.000000D+00 E= 3.126049D-01 Symmetry=b2u 13360 MO Center= 3.0D-20, -1.0D-11, 3.0D-20, r^2= 5.0D+00 13361 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13362 ----- ------------ --------------- ----- ------------ --------------- 13363 20 1.339424 5 Xe py 17 -1.215726 5 Xe py 13364 14 -0.488638 5 Xe py 11 -0.207912 5 Xe py 13365 13366 Vector 32 Occ=0.000000D+00 E= 4.509003D-01 Symmetry=ag 13367 MO Center= 1.6D-25, -7.2D-26, -2.9D-25, r^2= 1.9D+00 13368 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13369 ----- ------------ --------------- ----- ------------ --------------- 13370 39 1.013821 5 Xe dzz 34 -0.742050 5 Xe dxx 13371 33 0.343931 5 Xe dzz 37 -0.271555 5 Xe dyy 13372 28 -0.251848 5 Xe dxx 13373 13374 Vector 33 Occ=0.000000D+00 E= 4.509018D-01 Symmetry=b2g 13375 MO Center= 1.7D-34, 2.1D-37, 1.6D-34, r^2= 1.9D+00 13376 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13377 ----- ------------ --------------- ----- ------------ --------------- 13378 36 1.817809 5 Xe dxz 30 0.616794 5 Xe dxz 13379 24 -0.218283 5 Xe dxz 13380 13381 Vector 34 Occ=0.000000D+00 E= 4.509098D-01 Symmetry=b3g 13382 MO Center= 2.8D-38, -7.7D-34, 1.4D-34, r^2= 1.9D+00 13383 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13384 ----- ------------ --------------- ----- ------------ --------------- 13385 38 1.817809 5 Xe dyz 32 0.616794 5 Xe dyz 13386 26 -0.218283 5 Xe dyz 13387 13388 Vector 35 Occ=0.000000D+00 E= 4.509178D-01 Symmetry=b1g 13389 MO Center= 2.1D-34, -5.5D-34, -1.1D-37, r^2= 1.9D+00 13390 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13391 ----- ------------ --------------- ----- ------------ --------------- 13392 35 1.817809 5 Xe dxy 29 0.616793 5 Xe dxy 13393 23 -0.218282 5 Xe dxy 13394 13395 Vector 36 Occ=0.000000D+00 E= 4.509193D-01 Symmetry=ag 13396 MO Center= 2.8D-25, 1.3D-25, 1.9D-25, r^2= 1.9D+00 13397 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13398 ----- ------------ --------------- ----- ------------ --------------- 13399 37 1.013681 5 Xe dyy 34 -0.742184 5 Xe dxx 13400 31 0.344013 5 Xe dyy 39 -0.271713 5 Xe dzz 13401 28 -0.251762 5 Xe dxx 13402 13403 Vector 37 Occ=0.000000D+00 E= 1.367264D+00 Symmetry=ag 13404 MO Center= 1.6D-24, -5.3D-25, 3.3D-25, r^2= 2.7D+00 13405 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13406 ----- ------------ --------------- ----- ------------ --------------- 13407 6 5.697777 5 Xe s 34 -2.747303 5 Xe dxx 13408 37 -2.747309 5 Xe dyy 39 -2.747297 5 Xe dzz 13409 28 1.668821 5 Xe dxx 31 1.668819 5 Xe dyy 13410 33 1.668823 5 Xe dzz 4 1.570523 5 Xe s 13411 5 -1.571016 5 Xe s 13412 13413 13414 center of mass 13415 -------------- 13416 x = 0.00000000 y = 0.00000000 z = 0.00000000 13417 13418 moments of inertia (a.u.) 13419 ------------------ 13420 0.000000000000 0.000000000000 0.000000000000 13421 0.000000000000 0.000000000000 0.000000000000 13422 0.000000000000 0.000000000000 0.000000000000 13423 13424 Multipole analysis of the density 13425 --------------------------------- 13426 13427 L x y z total alpha beta nuclear 13428 - - - - ----- ----- ---- ------- 13429 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 13430 13431 1 1 0 0 0.000000 0.000000 0.000000 0.000000 13432 1 0 1 0 0.000000 0.000000 0.000000 0.000000 13433 1 0 0 1 0.000000 0.000000 0.000000 0.000000 13434 13435 2 2 0 0 -20.766686 -10.383343 -10.383343 0.000000 13436 2 1 1 0 0.000000 0.000000 0.000000 0.000000 13437 2 1 0 1 0.000000 0.000000 0.000000 0.000000 13438 2 0 2 0 -20.766500 -10.383250 -10.383250 0.000000 13439 2 0 1 1 0.000000 0.000000 0.000000 0.000000 13440 2 0 0 2 -20.766873 -10.383436 -10.383436 0.000000 13441 13442 NWChem TDDFT Module 13443 ------------------- 13444 13445 13446 General Information 13447 ------------------- 13448 No. of orbitals : 78 13449 Alpha orbitals : 39 13450 Beta orbitals : 39 13451 Alpha frozen cores : 0 13452 Beta frozen cores : 0 13453 Alpha frozen virtuals : 0 13454 Beta frozen virtuals : 0 13455 Spin multiplicity : 1 13456 Number of AO functions : 39 13457 Use of symmetry is : off 13458 Symmetry adaption is : on 13459 Schwarz screening : 0.10D-07 13460 13461 XC Information 13462 -------------- 13463 Hartree-Fock (Exact) Exchange 1.00 13464 Lee-Yang-Parr Correlation Functional 1.00 13465 13466 TDDFT Information 13467 ----------------- 13468 Calculation type : Tamm-Dancoff TDDFT 13469 Wavefunction type : Restricted singlets & triplets 13470 No. of electrons : 54 13471 Alpha electrons : 27 13472 Beta electrons : 27 13473 No. of roots : 1 13474 Max subspacesize : 4200 13475 Max iterations : 100 13476 Target root : 1 13477 Target symmetry : none 13478 Symmetry restriction : off 13479 Algorithm : Optimal 13480 Davidson threshold : 0.10D-03 13481 13482 Memory Information 13483 ------------------ 13484 Available GA space size is 26212879 doubles 13485 Available MA space size is 26208370 doubles 13486 Length of a trial vector is 324 13487 Algorithm : Incore multiple tensor contraction 13488 Estimated peak GA usage is 4099455 doubles 13489 Estimated peak MA usage is 600 doubles 13490 13491 1 smallest eigenvalue differences (eV) 13492-------------------------------------------------------- 13493 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 13494-------------------------------------------------------- 13495 1 1 27 28 b2u -0.488 0.271 20.651 13496-------------------------------------------------------- 13497 13498 Entering Davidson iterations 13499 Restricted singlet excited states 13500 13501 Iter NTrls NConv DeltaV DeltaE Time 13502 ---- ------ ------ --------- --------- --------- 13503 1 1 0 0.57E-01 0.10+100 6.5 13504 2 2 0 0.50E-02 0.35E-02 6.5 13505 3 3 0 0.12E-02 0.28E-04 6.5 13506 4 4 1 0.85E-04 0.75E-06 6.5 13507 ---- ------ ------ --------- --------- --------- 13508 Convergence criterion met 13509 13510 Ground state ag -7234.009951130725 a.u. 13511 13512 ---------------------------------------------------------------------------- 13513 Root 1 singlet b2u 0.507096335 a.u. 13.7988 eV 13514 ---------------------------------------------------------------------------- 13515 Transition Moments X 0.00000 Y -1.04632 Z 0.00000 13516 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 13517 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 13518 Dipole Oscillator Strength 0.37011 13519 13520 Occ. 24 ag --- Virt. 31 b2u -0.05137 13521 Occ. 27 b2u --- Virt. 28 ag 0.99765 13522 13523 Target root = 1 13524 Target symmetry = none 13525 Ground state energy = -7234.009951130725 13526 Excitation energy = 0.507096335131 13527 Excited state energy = -7233.502854795594 13528 13529 13530 1 smallest eigenvalue differences (eV) 13531-------------------------------------------------------- 13532 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 13533-------------------------------------------------------- 13534 1 1 27 28 b2u -0.488 0.271 20.651 13535-------------------------------------------------------- 13536 13537 Entering Davidson iterations 13538 Restricted triplet excited states 13539 13540 Iter NTrls NConv DeltaV DeltaE Time 13541 ---- ------ ------ --------- --------- --------- 13542 1 1 0 0.77E-01 0.10+100 6.5 13543 2 2 0 0.75E-02 0.75E-02 6.5 13544 3 3 0 0.22E-02 0.50E-04 6.5 13545 4 4 0 0.41E-02 0.13E-04 6.5 13546 5 5 0 0.32E-03 0.77E-05 6.5 13547 6 6 1 0.21E-04 0.20E-07 6.5 13548 ---- ------ ------ --------- --------- --------- 13549 Convergence criterion met 13550 13551 Ground state ag -7234.009951130725 a.u. 13552 13553 ---------------------------------------------------------------------------- 13554 Root 1 triplet b2u 0.482690465 a.u. 13.1347 eV 13555 ---------------------------------------------------------------------------- 13556 Transition Moments Spin forbidden 13557 Oscillator Strength Spin forbidden 13558 13559 Occ. 24 ag --- Virt. 31 b2u 0.08500 13560 Occ. 27 b2u --- Virt. 28 ag -0.99408 13561 Occ. 27 b2u --- Virt. 37 ag 0.05985 13562 13563 Target root = 1 13564 Target symmetry = none 13565 Ground state energy = -7234.009951130725 13566 Excitation energy = 0.482690464784 13567 Excited state energy = -7233.527260665941 13568 13569 13570 Task times cpu: 77.7s wall: 77.8s 13571 13572 13573 NWChem Input Module 13574 ------------------- 13575 13576 13577 xc_inp: hfexch multiplicative factor not found. 13578 13579 NWChem DFT Module 13580 ----------------- 13581 13582 13583 13584 13585 Summary of "ao basis" -> "ao basis" (cartesian) 13586 ------------------------------------------------------------------------------ 13587 Tag Description Shells Functions and Types 13588 ---------------- ------------------------------ ------ --------------------- 13589 Xe user specified 14 39 6s5p3d 13590 13591 13592 Symmetry analysis of basis 13593 -------------------------- 13594 13595 ag 15 13596 au 0 13597 b1g 3 13598 b1u 5 13599 b2g 3 13600 b2u 5 13601 b3g 3 13602 b3u 5 13603 13604 Caching 1-el integrals 13605 13606 General Information 13607 ------------------- 13608 SCF calculation type: DFT 13609 Wavefunction type: closed shell. 13610 No. of atoms : 5 13611 No. of electrons : 54 13612 Alpha electrons : 27 13613 Beta electrons : 27 13614 Charge : 0 13615 Spin multiplicity: 1 13616 Use of symmetry is: off; symmetry adaption is: on 13617 Maximum number of iterations: 30 13618 AO basis - number of functions: 39 13619 number of shells: 14 13620 Convergence on energy requested: 1.00D-06 13621 Convergence on density requested: 1.00D-05 13622 Convergence on gradient requested: 5.00D-04 13623 13624 XC Information 13625 -------------- 13626 Hartree-Fock (Exact) Exchange 1.000 13627 Perdew 1981 Correlation Functional 1.000 local 13628 13629 Grid Information 13630 ---------------- 13631 Grid used for XC integration: medium 13632 Radial quadrature: Mura-Knowles 13633 Angular quadrature: Lebedev. 13634 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 13635 --- ---------- --------- --------- --------- 13636 bq 0.00 0 0.0 0 13637 Xe 1.40 123 6.0 590 13638 Grid pruning is: on 13639 Number of quadrature shells: 123 13640 Spatial weights used: Erf1 13641 13642 Convergence Information 13643 ----------------------- 13644 Convergence aids based upon iterative change in 13645 total energy or number of iterations. 13646 Levelshifting, if invoked, occurs when the 13647 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 13648 DIIS, if invoked, will attempt to extrapolate 13649 using up to (NFOCK): 10 stored Fock matrices. 13650 13651 Damping( 0%) Levelshifting(0.5) DIIS 13652 --------------- ------------------- --------------- 13653 dE on: start ASAP start 13654 dE off: 2 iters 30 iters 30 iters 13655 13656 13657 Screening Tolerance Information 13658 ------------------------------- 13659 Density screening/tol_rho: 1.00D-10 13660 AO Gaussian exp screening on grid/accAOfunc: 14 13661 CD Gaussian exp screening on grid/accCDfunc: 20 13662 XC Gaussian exp screening on grid/accXCfunc: 20 13663 Schwarz screening/accCoul: 1.00D-08 13664 13665 13666 Superposition of Atomic Density Guess 13667 ------------------------------------- 13668 13669 Sum of atomic energies: -7231.25406038 13670 13671 Non-variational initial energy 13672 ------------------------------ 13673 13674 Total energy = -7231.254059 13675 1-e energy = -9930.471514 13676 2-e energy = 2699.217456 13677 HOMO = -0.458175 13678 LUMO = 0.296206 13679 13680 13681 Symmetry analysis of molecular orbitals - initial 13682 ------------------------------------------------- 13683 13684 Numbering of irreducible representations: 13685 13686 1 ag 2 au 3 b1g 4 b1u 5 b2g 13687 6 b2u 7 b3g 8 b3u 13688 13689 Orbital symmetries: 13690 13691 1 ag 2 ag 3 b1u 4 b3u 5 b2u 13692 6 ag 7 b1u 8 b3u 9 b2u 10 ag 13693 11 b2g 12 b3g 13 b1g 14 ag 15 ag 13694 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 13695 21 b3g 22 b1g 23 ag 24 ag 25 b1u 13696 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 13697 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 13698 36 ag 37 ag 13699 13700 Time after variat. SCF: 1314.2 13701 Time prior to 1st pass: 1314.2 13702 13703 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 13704 Record size in doubles = 12289 No. of grid_pts per rec = 3070 13705 Max. records in memory = 27 Max. recs in file = ********* 13706 13707 13708 !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated 13709 13710 Symmetry fudging 13711 13712 Memory utilization after 1st SCF pass: 13713 Heap Space remaining (MW): 12.77 12769388 13714 Stack Space remaining (MW): 13.11 13106872 13715 13716 convergence iter energy DeltaE RMS-Dens Diis-err time 13717 ---------------- ----- ----------------- --------- --------- --------- ------ 13718 d= 0,ls=0.0,diis 1 -7236.4414779391 -7.24D+03 5.68D-03 1.00D-02 1316.2 13719 13720 !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated 13721 13722 Symmetry fudging 13723 d= 0,ls=0.0,diis 2 -7236.4425687795 -1.09D-03 8.55D-04 5.04D-04 1318.1 13724 13725 !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated 13726 13727 Symmetry fudging 13728 d= 0,ls=0.0,diis 3 -7236.4426035339 -3.48D-05 1.45D-04 2.61D-06 1320.0 13729 13730 !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated 13731 13732 Symmetry fudging 13733 d= 0,ls=0.0,diis 4 -7236.4426038852 -3.51D-07 1.06D-05 1.63D-08 1321.9 13734 13735 !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated 13736 13737 Symmetry fudging 13738 d= 0,ls=0.0,diis 5 -7236.4426038876 -2.36D-09 6.55D-07 1.11D-10 1323.8 13739 13740 13741 Total DFT energy = -7236.442603887584 13742 One electron energy = -9932.457406243835 13743 Coulomb energy = 2880.120598086677 13744 Exchange-Corr. energy = -184.105795730425 13745 Nuclear repulsion energy = 0.000000000000 13746 13747 Numeric. integr. density = 54.000000159661 13748 13749 Total iterative time = 9.6s 13750 13751 13752 13753 Occupations of the irreducible representations 13754 ---------------------------------------------- 13755 13756 irrep alpha beta 13757 -------- -------- -------- 13758 ag 9.0 9.0 13759 au 0.0 0.0 13760 b1g 2.0 2.0 13761 b1u 4.0 4.0 13762 b2g 2.0 2.0 13763 b2u 4.0 4.0 13764 b3g 2.0 2.0 13765 b3u 4.0 4.0 13766 13767 13768 DFT Final Molecular Orbital Analysis 13769 ------------------------------------ 13770 13771 Vector 17 Occ=2.000000D+00 E=-6.079084D+00 Symmetry=b3u 13772 MO Center= -3.7D-12, 8.0D-23, -9.4D-23, r^2= 1.9D-01 13773 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13774 ----- ------------ --------------- ----- ------------ --------------- 13775 13 1.191073 5 Xe px 10 0.729275 5 Xe px 13776 7 -0.213479 5 Xe px 13777 13778 Vector 18 Occ=2.000000D+00 E=-6.079083D+00 Symmetry=b2u 13779 MO Center= -8.1D-23, 3.7D-12, -8.1D-23, r^2= 1.9D-01 13780 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13781 ----- ------------ --------------- ----- ------------ --------------- 13782 14 1.191073 5 Xe py 11 0.729275 5 Xe py 13783 8 -0.213479 5 Xe py 13784 13785 Vector 19 Occ=2.000000D+00 E=-2.843462D+00 Symmetry=ag 13786 MO Center= 1.8D-19, 5.3D-29, 3.2D-28, r^2= 2.5D-01 13787 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13788 ----- ------------ --------------- ----- ------------ --------------- 13789 33 1.041918 5 Xe dzz 28 -0.762733 5 Xe dxx 13790 27 -0.414305 5 Xe dzz 22 0.303291 5 Xe dxx 13791 31 -0.279185 5 Xe dyy 13792 13793 Vector 20 Occ=2.000000D+00 E=-2.843462D+00 Symmetry=b2g 13794 MO Center= 1.5D-23, 4.6D-34, -9.7D-19, r^2= 2.5D-01 13795 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13796 ----- ------------ --------------- ----- ------------ --------------- 13797 30 1.868314 5 Xe dxz 24 -0.742911 5 Xe dxz 13798 13799 Vector 21 Occ=2.000000D+00 E=-2.843460D+00 Symmetry=b3g 13800 MO Center= 1.1D-29, -1.3D-23, 1.3D-23, r^2= 2.5D-01 13801 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13802 ----- ------------ --------------- ----- ------------ --------------- 13803 32 1.868314 5 Xe dyz 26 -0.742911 5 Xe dyz 13804 13805 Vector 22 Occ=2.000000D+00 E=-2.843459D+00 Symmetry=b1g 13806 MO Center= 1.3D-23, 5.1D-19, -3.2D-34, r^2= 2.5D-01 13807 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13808 ----- ------------ --------------- ----- ------------ --------------- 13809 29 1.868314 5 Xe dxy 23 -0.742911 5 Xe dxy 13810 13811 Vector 23 Occ=2.000000D+00 E=-2.843459D+00 Symmetry=ag 13812 MO Center= -1.0D-20, 4.1D-29, -8.1D-29, r^2= 2.5D-01 13813 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13814 ----- ------------ --------------- ----- ------------ --------------- 13815 31 1.041916 5 Xe dyy 28 -0.762739 5 Xe dxx 13816 25 -0.414304 5 Xe dyy 22 0.303293 5 Xe dxx 13817 33 -0.279177 5 Xe dzz 13818 13819 Vector 24 Occ=2.000000D+00 E=-9.963125D-01 Symmetry=ag 13820 MO Center= -1.5D-10, 1.8D-10, -1.0D-10, r^2= 1.2D+00 13821 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13822 ----- ------------ --------------- ----- ------------ --------------- 13823 5 0.696181 5 Xe s 4 0.522499 5 Xe s 13824 6 -0.474064 5 Xe s 3 -0.274962 5 Xe s 13825 13826 Vector 25 Occ=2.000000D+00 E=-5.049757D-01 Symmetry=b1u 13827 MO Center= -6.0D-21, 4.3D-21, 9.6D-11, r^2= 1.7D+00 13828 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13829 ----- ------------ --------------- ----- ------------ --------------- 13830 18 0.949706 5 Xe pz 15 0.561329 5 Xe pz 13831 12 0.251801 5 Xe pz 21 0.228707 5 Xe pz 13832 13833 Vector 26 Occ=2.000000D+00 E=-5.049661D-01 Symmetry=b3u 13834 MO Center= 1.4D-10, 6.2D-21, -8.7D-21, r^2= 1.7D+00 13835 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13836 ----- ------------ --------------- ----- ------------ --------------- 13837 16 0.949726 5 Xe px 13 0.561336 5 Xe px 13838 10 0.251804 5 Xe px 19 0.228685 5 Xe px 13839 13840 Vector 27 Occ=2.000000D+00 E=-5.049565D-01 Symmetry=b2u 13841 MO Center= -7.4D-21, -1.7D-10, -7.6D-21, r^2= 1.7D+00 13842 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13843 ----- ------------ --------------- ----- ------------ --------------- 13844 17 0.949746 5 Xe py 14 0.561344 5 Xe py 13845 11 0.251807 5 Xe py 20 0.228663 5 Xe py 13846 13847 Vector 28 Occ=0.000000D+00 E= 2.622758D-01 Symmetry=ag 13848 MO Center= -3.8D-10, -3.4D-12, 7.9D-11, r^2= 4.3D+00 13849 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13850 ----- ------------ --------------- ----- ------------ --------------- 13851 6 5.155158 5 Xe s 5 1.709747 5 Xe s 13852 34 -1.329391 5 Xe dxx 37 -1.329452 5 Xe dyy 13853 39 -1.329330 5 Xe dzz 4 0.762094 5 Xe s 13854 28 0.704056 5 Xe dxx 31 0.704036 5 Xe dyy 13855 33 0.704077 5 Xe dzz 3 -0.386514 5 Xe s 13856 13857 Vector 29 Occ=0.000000D+00 E= 3.038947D-01 Symmetry=b1u 13858 MO Center= 6.4D-13, -1.4D-12, -6.5D-11, r^2= 5.0D+00 13859 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13860 ----- ------------ --------------- ----- ------------ --------------- 13861 21 1.340652 5 Xe pz 18 -1.210716 5 Xe pz 13862 15 -0.485252 5 Xe pz 12 -0.206283 5 Xe pz 13863 13864 Vector 30 Occ=0.000000D+00 E= 3.039254D-01 Symmetry=b3u 13865 MO Center= 3.7D-10, -1.4D-12, 2.1D-12, r^2= 5.0D+00 13866 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13867 ----- ------------ --------------- ----- ------------ --------------- 13868 19 1.340655 5 Xe px 16 -1.210700 5 Xe px 13869 13 -0.485243 5 Xe px 10 -0.206278 5 Xe px 13870 13871 Vector 31 Occ=0.000000D+00 E= 3.039560D-01 Symmetry=b2u 13872 MO Center= 2.7D-13, -7.8D-12, 1.7D-12, r^2= 5.0D+00 13873 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13874 ----- ------------ --------------- ----- ------------ --------------- 13875 20 1.340659 5 Xe py 17 -1.210684 5 Xe py 13876 14 -0.485234 5 Xe py 11 -0.206274 5 Xe py 13877 13878 Vector 32 Occ=0.000000D+00 E= 4.329574D-01 Symmetry=ag 13879 MO Center= 3.7D-12, -9.2D-15, -1.2D-12, r^2= 1.9D+00 13880 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13881 ----- ------------ --------------- ----- ------------ --------------- 13882 39 1.013827 5 Xe dzz 34 -0.742067 5 Xe dxx 13883 33 0.343162 5 Xe dzz 37 -0.271534 5 Xe dyy 13884 28 -0.251294 5 Xe dxx 13885 13886 Vector 33 Occ=0.000000D+00 E= 4.329589D-01 Symmetry=b2g 13887 MO Center= -6.4D-13, 2.2D-23, -2.1D-12, r^2= 1.9D+00 13888 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13889 ----- ------------ --------------- ----- ------------ --------------- 13890 36 1.817823 5 Xe dxz 30 0.615421 5 Xe dxz 13891 24 -0.217650 5 Xe dxz 13892 13893 Vector 34 Occ=0.000000D+00 E= 4.329669D-01 Symmetry=b3g 13894 MO Center= -2.3D-23, 1.4D-12, -1.7D-12, r^2= 1.9D+00 13895 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13896 ----- ------------ --------------- ----- ------------ --------------- 13897 38 1.817823 5 Xe dyz 32 0.615421 5 Xe dyz 13898 26 -0.217650 5 Xe dyz 13899 13900 Vector 35 Occ=0.000000D+00 E= 4.329750D-01 Symmetry=b1g 13901 MO Center= -2.7D-13, 1.4D-12, -2.4D-23, r^2= 1.9D+00 13902 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13903 ----- ------------ --------------- ----- ------------ --------------- 13904 35 1.817823 5 Xe dxy 29 0.615420 5 Xe dxy 13905 23 -0.217650 5 Xe dxy 13906 13907 Vector 36 Occ=0.000000D+00 E= 4.329764D-01 Symmetry=ag 13908 MO Center= 3.5D-12, -1.3D-13, -1.4D-13, r^2= 1.9D+00 13909 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13910 ----- ------------ --------------- ----- ------------ --------------- 13911 37 1.013690 5 Xe dyy 34 -0.742180 5 Xe dxx 13912 31 0.343251 5 Xe dyy 39 -0.271737 5 Xe dzz 13913 28 -0.251195 5 Xe dxx 13914 13915 Vector 37 Occ=0.000000D+00 E= 1.353667D+00 Symmetry=ag 13916 MO Center= 1.4D-11, 2.6D-13, -2.3D-12, r^2= 2.7D+00 13917 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13918 ----- ------------ --------------- ----- ------------ --------------- 13919 6 5.715053 5 Xe s 34 -2.750434 5 Xe dxx 13920 37 -2.750439 5 Xe dyy 39 -2.750428 5 Xe dzz 13921 28 1.664635 5 Xe dxx 31 1.664633 5 Xe dyy 13922 33 1.664637 5 Xe dzz 4 1.560654 5 Xe s 13923 5 -1.560064 5 Xe s 13924 13925 13926 center of mass 13927 -------------- 13928 x = 0.00000000 y = 0.00000000 z = 0.00000000 13929 13930 moments of inertia (a.u.) 13931 ------------------ 13932 0.000000000000 0.000000000000 0.000000000000 13933 0.000000000000 0.000000000000 0.000000000000 13934 0.000000000000 0.000000000000 0.000000000000 13935 13936 Multipole analysis of the density 13937 --------------------------------- 13938 13939 L x y z total alpha beta nuclear 13940 - - - - ----- ----- ---- ------- 13941 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 13942 13943 1 1 0 0 0.000000 0.000000 0.000000 0.000000 13944 1 0 1 0 0.000000 0.000000 0.000000 0.000000 13945 1 0 0 1 0.000000 0.000000 0.000000 0.000000 13946 13947 2 2 0 0 -20.652033 -10.326016 -10.326016 0.000000 13948 2 1 1 0 0.000000 0.000000 0.000000 0.000000 13949 2 1 0 1 0.000000 0.000000 0.000000 0.000000 13950 2 0 2 0 -20.651850 -10.325925 -10.325925 0.000000 13951 2 0 1 1 0.000000 0.000000 0.000000 0.000000 13952 2 0 0 2 -20.652215 -10.326108 -10.326108 0.000000 13953 13954 NWChem TDDFT Module 13955 ------------------- 13956 13957 13958 General Information 13959 ------------------- 13960 No. of orbitals : 78 13961 Alpha orbitals : 39 13962 Beta orbitals : 39 13963 Alpha frozen cores : 0 13964 Beta frozen cores : 0 13965 Alpha frozen virtuals : 0 13966 Beta frozen virtuals : 0 13967 Spin multiplicity : 1 13968 Number of AO functions : 39 13969 Use of symmetry is : off 13970 Symmetry adaption is : on 13971 Schwarz screening : 0.10D-07 13972 13973 XC Information 13974 -------------- 13975 Hartree-Fock (Exact) Exchange 1.00 13976 Perdew 1981 Correlation Functional 1.00 local 13977 13978 TDDFT Information 13979 ----------------- 13980 Calculation type : Tamm-Dancoff TDDFT 13981 Wavefunction type : Restricted singlets & triplets 13982 No. of electrons : 54 13983 Alpha electrons : 27 13984 Beta electrons : 27 13985 No. of roots : 1 13986 Max subspacesize : 4200 13987 Max iterations : 100 13988 Target root : 1 13989 Target symmetry : none 13990 Symmetry restriction : off 13991 Algorithm : Optimal 13992 Davidson threshold : 0.10D-03 13993 13994 Memory Information 13995 ------------------ 13996 Available GA space size is 26212879 doubles 13997 Available MA space size is 26208370 doubles 13998 Length of a trial vector is 324 13999 Algorithm : Incore multiple tensor contraction 14000 Estimated peak GA usage is 4099455 doubles 14001 Estimated peak MA usage is 600 doubles 14002 14003 1 smallest eigenvalue differences (eV) 14004-------------------------------------------------------- 14005 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 14006-------------------------------------------------------- 14007 1 1 27 28 b2u -0.505 0.262 20.877 14008-------------------------------------------------------- 14009 14010 Entering Davidson iterations 14011 Restricted singlet excited states 14012 14013 Iter NTrls NConv DeltaV DeltaE Time 14014 ---- ------ ------ --------- --------- --------- 14015 1 1 0 0.58E-01 0.10+100 6.1 14016 2 2 0 0.52E-02 0.36E-02 6.1 14017 3 3 0 0.12E-02 0.31E-04 6.1 14018 4 4 1 0.90E-04 0.81E-06 6.1 14019 ---- ------ ------ --------- --------- --------- 14020 Convergence criterion met 14021 14022 Ground state ag -7236.442603887584 a.u. 14023 14024 ---------------------------------------------------------------------------- 14025 Root 1 singlet b2u 0.511395583 a.u. 13.9158 eV 14026 ---------------------------------------------------------------------------- 14027 Transition Moments X 0.00000 Y -1.04364 Z 0.00000 14028 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 14029 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 14030 Dipole Oscillator Strength 0.37134 14031 14032 Occ. 24 ag --- Virt. 31 b2u -0.05478 14033 Occ. 27 b2u --- Virt. 28 ag 0.99753 14034 14035 Target root = 1 14036 Target symmetry = none 14037 Ground state energy = -7236.442603887584 14038 Excitation energy = 0.511395583429 14039 Excited state energy = -7235.931208304155 14040 14041 14042 1 smallest eigenvalue differences (eV) 14043-------------------------------------------------------- 14044 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 14045-------------------------------------------------------- 14046 1 1 27 28 b2u -0.505 0.262 20.877 14047-------------------------------------------------------- 14048 14049 Entering Davidson iterations 14050 Restricted triplet excited states 14051 14052 Iter NTrls NConv DeltaV DeltaE Time 14053 ---- ------ ------ --------- --------- --------- 14054 1 1 0 0.77E-01 0.10+100 6.1 14055 2 2 0 0.73E-02 0.75E-02 6.1 14056 3 3 0 0.19E-02 0.45E-04 6.1 14057 4 4 0 0.35E-02 0.85E-05 6.1 14058 5 5 0 0.36E-03 0.72E-05 6.1 14059 6 6 1 0.23E-04 0.24E-07 6.4 14060 ---- ------ ------ --------- --------- --------- 14061 Convergence criterion met 14062 14063 Ground state ag -7236.442603887584 a.u. 14064 14065 ---------------------------------------------------------------------------- 14066 Root 1 triplet b2u 0.490705984 a.u. 13.3528 eV 14067 ---------------------------------------------------------------------------- 14068 Transition Moments Spin forbidden 14069 Oscillator Strength Spin forbidden 14070 14071 Occ. 24 ag --- Virt. 31 b2u 0.08468 14072 Occ. 27 b2u --- Virt. 28 ag -0.99420 14073 Occ. 27 b2u --- Virt. 37 ag 0.06013 14074 14075 Target root = 1 14076 Target symmetry = none 14077 Ground state energy = -7236.442603887584 14078 Excitation energy = 0.490705983644 14079 Excited state energy = -7235.951897903939 14080 14081 14082 Task times cpu: 72.8s wall: 72.9s 14083 14084 14085 NWChem Input Module 14086 ------------------- 14087 14088 14089 xc_inp: hfexch multiplicative factor not found. 14090 perdew86 is a nonlocal functional; adding perdew81 local functional. 14091 14092 NWChem DFT Module 14093 ----------------- 14094 14095 14096 14097 14098 Summary of "ao basis" -> "ao basis" (cartesian) 14099 ------------------------------------------------------------------------------ 14100 Tag Description Shells Functions and Types 14101 ---------------- ------------------------------ ------ --------------------- 14102 Xe user specified 14 39 6s5p3d 14103 14104 14105 Symmetry analysis of basis 14106 -------------------------- 14107 14108 ag 15 14109 au 0 14110 b1g 3 14111 b1u 5 14112 b2g 3 14113 b2u 5 14114 b3g 3 14115 b3u 5 14116 14117 Caching 1-el integrals 14118 14119 General Information 14120 ------------------- 14121 SCF calculation type: DFT 14122 Wavefunction type: closed shell. 14123 No. of atoms : 5 14124 No. of electrons : 54 14125 Alpha electrons : 27 14126 Beta electrons : 27 14127 Charge : 0 14128 Spin multiplicity: 1 14129 Use of symmetry is: off; symmetry adaption is: on 14130 Maximum number of iterations: 30 14131 AO basis - number of functions: 39 14132 number of shells: 14 14133 Convergence on energy requested: 1.00D-06 14134 Convergence on density requested: 1.00D-05 14135 Convergence on gradient requested: 5.00D-04 14136 14137 XC Information 14138 -------------- 14139 Hartree-Fock (Exact) Exchange 1.000 14140 Perdew 1981 Correlation Functional 1.000 local 14141 Perdew 1986 Correlation Functional 1.000 non-local 14142 14143 Grid Information 14144 ---------------- 14145 Grid used for XC integration: medium 14146 Radial quadrature: Mura-Knowles 14147 Angular quadrature: Lebedev. 14148 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 14149 --- ---------- --------- --------- --------- 14150 bq 0.00 0 0.0 0 14151 Xe 1.40 123 6.0 590 14152 Grid pruning is: on 14153 Number of quadrature shells: 123 14154 Spatial weights used: Erf1 14155 14156 Convergence Information 14157 ----------------------- 14158 Convergence aids based upon iterative change in 14159 total energy or number of iterations. 14160 Levelshifting, if invoked, occurs when the 14161 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 14162 DIIS, if invoked, will attempt to extrapolate 14163 using up to (NFOCK): 10 stored Fock matrices. 14164 14165 Damping( 0%) Levelshifting(0.5) DIIS 14166 --------------- ------------------- --------------- 14167 dE on: start ASAP start 14168 dE off: 2 iters 30 iters 30 iters 14169 14170 14171 Screening Tolerance Information 14172 ------------------------------- 14173 Density screening/tol_rho: 1.00D-10 14174 AO Gaussian exp screening on grid/accAOfunc: 14 14175 CD Gaussian exp screening on grid/accCDfunc: 20 14176 XC Gaussian exp screening on grid/accXCfunc: 20 14177 Schwarz screening/accCoul: 1.00D-08 14178 14179 14180 Superposition of Atomic Density Guess 14181 ------------------------------------- 14182 14183 Sum of atomic energies: -7231.25406038 14184 14185 Non-variational initial energy 14186 ------------------------------ 14187 14188 Total energy = -7231.254059 14189 1-e energy = -9930.471514 14190 2-e energy = 2699.217456 14191 HOMO = -0.458175 14192 LUMO = 0.296206 14193 14194 14195 Symmetry analysis of molecular orbitals - initial 14196 ------------------------------------------------- 14197 14198 Numbering of irreducible representations: 14199 14200 1 ag 2 au 3 b1g 4 b1u 5 b2g 14201 6 b2u 7 b3g 8 b3u 14202 14203 Orbital symmetries: 14204 14205 1 ag 2 ag 3 b1u 4 b3u 5 b2u 14206 6 ag 7 b1u 8 b3u 9 b2u 10 ag 14207 11 b2g 12 b3g 13 b1g 14 ag 15 ag 14208 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 14209 21 b3g 22 b1g 23 ag 24 ag 25 b1u 14210 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 14211 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 14212 36 ag 37 ag 14213 14214 Time after variat. SCF: 1387.2 14215 Time prior to 1st pass: 1387.2 14216 14217 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 14218 Record size in doubles = 12289 No. of grid_pts per rec = 3070 14219 Max. records in memory = 27 Max. recs in file = ********* 14220 14221 14222 !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated 14223 14224 Symmetry fudging 14225 14226 Memory utilization after 1st SCF pass: 14227 Heap Space remaining (MW): 12.77 12769388 14228 Stack Space remaining (MW): 13.11 13106872 14229 14230 convergence iter energy DeltaE RMS-Dens Diis-err time 14231 ---------------- ----- ----------------- --------- --------- --------- ------ 14232 d= 0,ls=0.0,diis 1 -7234.5709002666 -7.23D+03 4.86D-03 1.60D-02 1389.5 14233 14234 !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated 14235 14236 Symmetry fudging 14237 d= 0,ls=0.0,diis 2 -7234.5717700003 -8.70D-04 7.72D-04 3.64D-04 1391.7 14238 14239 !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated 14240 14241 Symmetry fudging 14242 d= 0,ls=0.0,diis 3 -7234.5717947928 -2.48D-05 1.56D-04 3.67D-06 1394.0 14243 14244 !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated 14245 14246 Symmetry fudging 14247 d= 0,ls=0.0,diis 4 -7234.5717953368 -5.44D-07 1.89D-05 9.36D-08 1396.3 14248 14249 !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated 14250 14251 Symmetry fudging 14252 d= 0,ls=0.0,diis 5 -7234.5717953487 -1.19D-08 1.28D-06 2.51D-10 1398.6 14253 14254 14255 Total DFT energy = -7234.571795348714 14256 One electron energy = -9932.195325117818 14257 Coulomb energy = 2879.850714592581 14258 Exchange-Corr. energy = -182.227184823477 14259 Nuclear repulsion energy = 0.000000000000 14260 14261 Numeric. integr. density = 54.000000159971 14262 14263 Total iterative time = 11.4s 14264 14265 14266 14267 Occupations of the irreducible representations 14268 ---------------------------------------------- 14269 14270 irrep alpha beta 14271 -------- -------- -------- 14272 ag 9.0 9.0 14273 au 0.0 0.0 14274 b1g 2.0 2.0 14275 b1u 4.0 4.0 14276 b2g 2.0 2.0 14277 b2u 4.0 4.0 14278 b3g 2.0 2.0 14279 b3u 4.0 4.0 14280 14281 14282 DFT Final Molecular Orbital Analysis 14283 ------------------------------------ 14284 14285 Vector 17 Occ=2.000000D+00 E=-6.066688D+00 Symmetry=b3u 14286 MO Center= -6.9D-14, 7.7D-25, -9.0D-25, r^2= 1.9D-01 14287 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14288 ----- ------------ --------------- ----- ------------ --------------- 14289 13 1.190829 5 Xe px 10 0.729209 5 Xe px 14290 7 -0.213482 5 Xe px 14291 14292 Vector 18 Occ=2.000000D+00 E=-6.066686D+00 Symmetry=b2u 14293 MO Center= -7.6D-25, 6.8D-14, -8.1D-25, r^2= 1.9D-01 14294 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14295 ----- ------------ --------------- ----- ------------ --------------- 14296 14 1.190829 5 Xe py 11 0.729209 5 Xe py 14297 8 -0.213482 5 Xe py 14298 14299 Vector 19 Occ=2.000000D+00 E=-2.830970D+00 Symmetry=ag 14300 MO Center= -4.0D-30, -9.4D-30, -3.0D-29, r^2= 2.5D-01 14301 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14302 ----- ------------ --------------- ----- ------------ --------------- 14303 33 1.041725 5 Xe dzz 28 -0.762585 5 Xe dxx 14304 27 -0.414375 5 Xe dzz 22 0.303339 5 Xe dxx 14305 31 -0.279139 5 Xe dyy 14306 14307 Vector 20 Occ=2.000000D+00 E=-2.830970D+00 Symmetry=b2g 14308 MO Center= -1.2D-24, 1.5D-37, -1.1D-24, r^2= 2.5D-01 14309 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14310 ----- ------------ --------------- ----- ------------ --------------- 14311 30 1.867964 5 Xe dxz 24 -0.743034 5 Xe dxz 14312 14313 Vector 21 Occ=2.000000D+00 E=-2.830968D+00 Symmetry=b3g 14314 MO Center= -1.4D-37, 1.1D-24, -9.7D-25, r^2= 2.5D-01 14315 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14316 ----- ------------ --------------- ----- ------------ --------------- 14317 32 1.867964 5 Xe dyz 26 -0.743034 5 Xe dyz 14318 14319 Vector 22 Occ=2.000000D+00 E=-2.830967D+00 Symmetry=b1g 14320 MO Center= -9.2D-25, 9.7D-25, -1.3D-37, r^2= 2.5D-01 14321 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14322 ----- ------------ --------------- ----- ------------ --------------- 14323 29 1.867965 5 Xe dxy 23 -0.743034 5 Xe dxy 14324 14325 Vector 23 Occ=2.000000D+00 E=-2.830967D+00 Symmetry=ag 14326 MO Center= -6.2D-29, -4.2D-30, -5.0D-30, r^2= 2.5D-01 14327 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14328 ----- ------------ --------------- ----- ------------ --------------- 14329 31 1.041719 5 Xe dyy 28 -0.762601 5 Xe dxx 14330 25 -0.414372 5 Xe dyy 22 0.303346 5 Xe dxx 14331 33 -0.279118 5 Xe dzz 14332 14333 Vector 24 Occ=2.000000D+00 E=-9.900167D-01 Symmetry=ag 14334 MO Center= 2.5D-09, -2.3D-09, 2.4D-09, r^2= 1.2D+00 14335 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14336 ----- ------------ --------------- ----- ------------ --------------- 14337 5 0.693333 5 Xe s 4 0.519422 5 Xe s 14338 6 -0.474090 5 Xe s 3 -0.274500 5 Xe s 14339 14340 Vector 25 Occ=2.000000D+00 E=-4.996079D-01 Symmetry=b1u 14341 MO Center= -1.8D-18, 1.5D-18, -2.5D-09, r^2= 1.7D+00 14342 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14343 ----- ------------ --------------- ----- ------------ --------------- 14344 18 0.948871 5 Xe pz 15 0.561315 5 Xe pz 14345 12 0.251860 5 Xe pz 21 0.229633 5 Xe pz 14346 14347 Vector 26 Occ=2.000000D+00 E=-4.995983D-01 Symmetry=b3u 14348 MO Center= -2.5D-09, 1.5D-18, -1.8D-18, r^2= 1.7D+00 14349 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14350 ----- ------------ --------------- ----- ------------ --------------- 14351 16 0.948891 5 Xe px 13 0.561322 5 Xe px 14352 10 0.251864 5 Xe px 19 0.229611 5 Xe px 14353 14354 Vector 27 Occ=2.000000D+00 E=-4.995888D-01 Symmetry=b2u 14355 MO Center= -1.4D-18, 2.3D-09, -1.4D-18, r^2= 1.7D+00 14356 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14357 ----- ------------ --------------- ----- ------------ --------------- 14358 17 0.948911 5 Xe py 14 0.561330 5 Xe py 14359 11 0.251867 5 Xe py 20 0.229589 5 Xe py 14360 14361 Vector 28 Occ=0.000000D+00 E= 2.694704D-01 Symmetry=ag 14362 MO Center= 7.3D-10, -1.2D-09, 1.5D-10, r^2= 4.3D+00 14363 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14364 ----- ------------ --------------- ----- ------------ --------------- 14365 6 5.139186 5 Xe s 5 1.718522 5 Xe s 14366 34 -1.321576 5 Xe dxx 37 -1.321639 5 Xe dyy 14367 39 -1.321514 5 Xe dzz 4 0.748579 5 Xe s 14368 28 0.694345 5 Xe dxx 31 0.694324 5 Xe dyy 14369 33 0.694366 5 Xe dzz 3 -0.386885 5 Xe s 14370 14371 Vector 29 Occ=0.000000D+00 E= 3.144337D-01 Symmetry=b1u 14372 MO Center= 7.8D-20, -6.5D-20, -1.2D-10, r^2= 5.0D+00 14373 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14374 ----- ------------ --------------- ----- ------------ --------------- 14375 21 1.340494 5 Xe pz 18 -1.211373 5 Xe pz 14376 15 -0.485863 5 Xe pz 12 -0.206596 5 Xe pz 14377 14378 Vector 30 Occ=0.000000D+00 E= 3.144646D-01 Symmetry=b3u 14379 MO Center= -7.1D-10, -5.2D-20, 6.3D-20, r^2= 5.0D+00 14380 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14381 ----- ------------ --------------- ----- ------------ --------------- 14382 19 1.340498 5 Xe px 16 -1.211358 5 Xe px 14383 13 -0.485854 5 Xe px 10 -0.206592 5 Xe px 14384 14385 Vector 31 Occ=0.000000D+00 E= 3.144956D-01 Symmetry=b2u 14386 MO Center= 1.5D-20, 1.2D-09, 1.5D-20, r^2= 5.0D+00 14387 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14388 ----- ------------ --------------- ----- ------------ --------------- 14389 20 1.340501 5 Xe py 17 -1.211342 5 Xe py 14390 14 -0.485844 5 Xe py 11 -0.206588 5 Xe py 14391 14392 Vector 32 Occ=0.000000D+00 E= 4.369184D-01 Symmetry=ag 14393 MO Center= 6.1D-25, -5.4D-26, -1.4D-25, r^2= 1.9D+00 14394 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14395 ----- ------------ --------------- ----- ------------ --------------- 14396 39 1.013825 5 Xe dzz 34 -0.742055 5 Xe dxx 14397 33 0.343746 5 Xe dzz 37 -0.271541 5 Xe dyy 14398 28 -0.251719 5 Xe dxx 14399 14400 Vector 33 Occ=0.000000D+00 E= 4.369199D-01 Symmetry=b2g 14401 MO Center= 1.9D-34, 2.2D-37, 3.9D-35, r^2= 1.9D+00 14402 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14403 ----- ------------ --------------- ----- ------------ --------------- 14404 36 1.817812 5 Xe dxz 30 0.616467 5 Xe dxz 14405 24 -0.218126 5 Xe dxz 14406 14407 Vector 34 Occ=0.000000D+00 E= 4.369279D-01 Symmetry=b3g 14408 MO Center= -1.9D-37, 5.5D-34, 1.3D-34, r^2= 1.9D+00 14409 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14410 ----- ------------ --------------- ----- ------------ --------------- 14411 38 1.817812 5 Xe dyz 32 0.616467 5 Xe dyz 14412 26 -0.218126 5 Xe dyz 14413 14414 Vector 35 Occ=0.000000D+00 E= 4.369359D-01 Symmetry=b1g 14415 MO Center= -7.5D-35, 1.4D-34, -1.9D-37, r^2= 1.9D+00 14416 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14417 ----- ------------ --------------- ----- ------------ --------------- 14418 35 1.817812 5 Xe dxy 29 0.616467 5 Xe dxy 14419 23 -0.218126 5 Xe dxy 14420 14421 Vector 36 Occ=0.000000D+00 E= 4.369374D-01 Symmetry=ag 14422 MO Center= -5.3D-25, -2.1D-25, -1.2D-25, r^2= 1.9D+00 14423 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14424 ----- ------------ --------------- ----- ------------ --------------- 14425 37 1.013682 5 Xe dyy 34 -0.742182 5 Xe dxx 14426 31 0.343834 5 Xe dyy 39 -0.271728 5 Xe dzz 14427 28 -0.251625 5 Xe dxx 14428 14429 Vector 37 Occ=0.000000D+00 E= 1.361491D+00 Symmetry=ag 14430 MO Center= -8.7D-25, 1.3D-24, 1.3D-24, r^2= 2.7D+00 14431 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14432 ----- ------------ --------------- ----- ------------ --------------- 14433 6 5.728479 5 Xe s 34 -2.754230 5 Xe dxx 14434 37 -2.754235 5 Xe dyy 39 -2.754224 5 Xe dzz 14435 28 1.669241 5 Xe dxx 31 1.669239 5 Xe dyy 14436 33 1.669243 5 Xe dzz 4 1.566897 5 Xe s 14437 5 -1.559440 5 Xe s 14438 14439 14440 center of mass 14441 -------------- 14442 x = 0.00000000 y = 0.00000000 z = 0.00000000 14443 14444 moments of inertia (a.u.) 14445 ------------------ 14446 0.000000000000 0.000000000000 0.000000000000 14447 0.000000000000 0.000000000000 0.000000000000 14448 0.000000000000 0.000000000000 0.000000000000 14449 14450 Multipole analysis of the density 14451 --------------------------------- 14452 14453 L x y z total alpha beta nuclear 14454 - - - - ----- ----- ---- ------- 14455 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 14456 14457 1 1 0 0 0.000000 0.000000 0.000000 0.000000 14458 1 0 1 0 0.000000 0.000000 0.000000 0.000000 14459 1 0 0 1 0.000000 0.000000 0.000000 0.000000 14460 14461 2 2 0 0 -20.675646 -10.337823 -10.337823 0.000000 14462 2 1 1 0 0.000000 0.000000 0.000000 0.000000 14463 2 1 0 1 0.000000 0.000000 0.000000 0.000000 14464 2 0 2 0 -20.675463 -10.337731 -10.337731 0.000000 14465 2 0 1 1 0.000000 0.000000 0.000000 0.000000 14466 2 0 0 2 -20.675829 -10.337915 -10.337915 0.000000 14467 14468 NWChem TDDFT Module 14469 ------------------- 14470 14471 14472 General Information 14473 ------------------- 14474 No. of orbitals : 78 14475 Alpha orbitals : 39 14476 Beta orbitals : 39 14477 Alpha frozen cores : 0 14478 Beta frozen cores : 0 14479 Alpha frozen virtuals : 0 14480 Beta frozen virtuals : 0 14481 Spin multiplicity : 1 14482 Number of AO functions : 39 14483 Use of symmetry is : off 14484 Symmetry adaption is : on 14485 Schwarz screening : 0.10D-07 14486 14487 XC Information 14488 -------------- 14489 Hartree-Fock (Exact) Exchange 1.00 14490 Perdew 1981 Correlation Functional 1.00 local 14491 Perdew 1986 Correlation Functional 1.00 non-local 14492 14493 TDDFT Information 14494 ----------------- 14495 Calculation type : Tamm-Dancoff TDDFT 14496 Wavefunction type : Restricted singlets & triplets 14497 No. of electrons : 54 14498 Alpha electrons : 27 14499 Beta electrons : 27 14500 No. of roots : 1 14501 Max subspacesize : 4200 14502 Max iterations : 100 14503 Target root : 1 14504 Target symmetry : none 14505 Symmetry restriction : off 14506 Algorithm : Optimal 14507 Davidson threshold : 0.10D-03 14508 14509 Memory Information 14510 ------------------ 14511 Available GA space size is 26212879 doubles 14512 Available MA space size is 26208370 doubles 14513 Length of a trial vector is 324 14514 Algorithm : Incore multiple tensor contraction 14515 Estimated peak GA usage is 4099455 doubles 14516 Estimated peak MA usage is 600 doubles 14517 14518 1 smallest eigenvalue differences (eV) 14519-------------------------------------------------------- 14520 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 14521-------------------------------------------------------- 14522 1 1 27 28 b2u -0.500 0.269 20.927 14523-------------------------------------------------------- 14524 14525 Entering Davidson iterations 14526 Restricted singlet excited states 14527 14528 Iter NTrls NConv DeltaV DeltaE Time 14529 ---- ------ ------ --------- --------- --------- 14530 1 1 0 0.57E-01 0.10+100 6.9 14531 2 2 0 0.52E-02 0.35E-02 6.9 14532 3 3 0 0.12E-02 0.33E-04 6.9 14533 4 4 1 0.93E-04 0.80E-06 6.9 14534 ---- ------ ------ --------- --------- --------- 14535 Convergence criterion met 14536 14537 Ground state ag -7234.571795348714 a.u. 14538 14539 ---------------------------------------------------------------------------- 14540 Root 1 singlet b2u 0.510524932 a.u. 13.8921 eV 14541 ---------------------------------------------------------------------------- 14542 Transition Moments X 0.00000 Y -1.04417 Z 0.00000 14543 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 14544 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 14545 Dipole Oscillator Strength 0.37108 14546 14547 Occ. 24 ag --- Virt. 31 b2u -0.05643 14548 Occ. 27 b2u --- Virt. 28 ag 0.99753 14549 14550 Target root = 1 14551 Target symmetry = none 14552 Ground state energy = -7234.571795348714 14553 Excitation energy = 0.510524932043 14554 Excited state energy = -7234.061270416671 14555 14556 14557 1 smallest eigenvalue differences (eV) 14558-------------------------------------------------------- 14559 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 14560-------------------------------------------------------- 14561 1 1 27 28 b2u -0.500 0.269 20.927 14562-------------------------------------------------------- 14563 14564 Entering Davidson iterations 14565 Restricted triplet excited states 14566 14567 Iter NTrls NConv DeltaV DeltaE Time 14568 ---- ------ ------ --------- --------- --------- 14569 1 1 0 0.77E-01 0.10+100 6.9 14570 2 2 0 0.73E-02 0.75E-02 6.9 14571 3 3 0 0.19E-02 0.44E-04 6.9 14572 4 4 0 0.36E-02 0.91E-05 6.9 14573 5 5 0 0.37E-03 0.79E-05 6.9 14574 6 6 1 0.24E-04 0.27E-07 6.9 14575 ---- ------ ------ --------- --------- --------- 14576 Convergence criterion met 14577 14578 Ground state ag -7234.571795348714 a.u. 14579 14580 ---------------------------------------------------------------------------- 14581 Root 1 triplet b2u 0.492133532 a.u. 13.3916 eV 14582 ---------------------------------------------------------------------------- 14583 Transition Moments Spin forbidden 14584 Oscillator Strength Spin forbidden 14585 14586 Occ. 24 ag --- Virt. 31 b2u 0.08436 14587 Occ. 27 b2u --- Virt. 28 ag -0.99418 14588 Occ. 27 b2u --- Virt. 37 ag 0.06029 14589 14590 Target root = 1 14591 Target symmetry = none 14592 Ground state energy = -7234.571795348714 14593 Excitation energy = 0.492133532081 14594 Excited state energy = -7234.079661816633 14595 14596 14597 Task times cpu: 82.3s wall: 82.3s 14598 14599 14600 NWChem Input Module 14601 ------------------- 14602 14603 14604 xc_inp: hfexch multiplicative factor not found. 14605 perdew91 is a nonlocal functional; adding pw91lda local functional. 14606 14607 NWChem DFT Module 14608 ----------------- 14609 14610 14611 14612 14613 Summary of "ao basis" -> "ao basis" (cartesian) 14614 ------------------------------------------------------------------------------ 14615 Tag Description Shells Functions and Types 14616 ---------------- ------------------------------ ------ --------------------- 14617 Xe user specified 14 39 6s5p3d 14618 14619 14620 Symmetry analysis of basis 14621 -------------------------- 14622 14623 ag 15 14624 au 0 14625 b1g 3 14626 b1u 5 14627 b2g 3 14628 b2u 5 14629 b3g 3 14630 b3u 5 14631 14632 Caching 1-el integrals 14633 14634 General Information 14635 ------------------- 14636 SCF calculation type: DFT 14637 Wavefunction type: closed shell. 14638 No. of atoms : 5 14639 No. of electrons : 54 14640 Alpha electrons : 27 14641 Beta electrons : 27 14642 Charge : 0 14643 Spin multiplicity: 1 14644 Use of symmetry is: off; symmetry adaption is: on 14645 Maximum number of iterations: 30 14646 AO basis - number of functions: 39 14647 number of shells: 14 14648 Convergence on energy requested: 1.00D-06 14649 Convergence on density requested: 1.00D-05 14650 Convergence on gradient requested: 5.00D-04 14651 14652 XC Information 14653 -------------- 14654 Hartree-Fock (Exact) Exchange 1.000 14655 Perdew 1991 Correlation Functional 1.000 non-local 14656 Perdew 1991 LDA Correlation Functional 1.000 local 14657 14658 Grid Information 14659 ---------------- 14660 Grid used for XC integration: medium 14661 Radial quadrature: Mura-Knowles 14662 Angular quadrature: Lebedev. 14663 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 14664 --- ---------- --------- --------- --------- 14665 bq 0.00 0 0.0 0 14666 Xe 1.40 123 6.0 590 14667 Grid pruning is: on 14668 Number of quadrature shells: 123 14669 Spatial weights used: Erf1 14670 14671 Convergence Information 14672 ----------------------- 14673 Convergence aids based upon iterative change in 14674 total energy or number of iterations. 14675 Levelshifting, if invoked, occurs when the 14676 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 14677 DIIS, if invoked, will attempt to extrapolate 14678 using up to (NFOCK): 10 stored Fock matrices. 14679 14680 Damping( 0%) Levelshifting(0.5) DIIS 14681 --------------- ------------------- --------------- 14682 dE on: start ASAP start 14683 dE off: 2 iters 30 iters 30 iters 14684 14685 14686 Screening Tolerance Information 14687 ------------------------------- 14688 Density screening/tol_rho: 1.00D-10 14689 AO Gaussian exp screening on grid/accAOfunc: 14 14690 CD Gaussian exp screening on grid/accCDfunc: 20 14691 XC Gaussian exp screening on grid/accXCfunc: 20 14692 Schwarz screening/accCoul: 1.00D-08 14693 14694 14695 Superposition of Atomic Density Guess 14696 ------------------------------------- 14697 14698 Sum of atomic energies: -7231.25406038 14699 14700 Non-variational initial energy 14701 ------------------------------ 14702 14703 Total energy = -7231.254059 14704 1-e energy = -9930.471514 14705 2-e energy = 2699.217456 14706 HOMO = -0.458175 14707 LUMO = 0.296206 14708 14709 14710 Symmetry analysis of molecular orbitals - initial 14711 ------------------------------------------------- 14712 14713 Numbering of irreducible representations: 14714 14715 1 ag 2 au 3 b1g 4 b1u 5 b2g 14716 6 b2u 7 b3g 8 b3u 14717 14718 Orbital symmetries: 14719 14720 1 ag 2 ag 3 b1u 4 b3u 5 b2u 14721 6 ag 7 b1u 8 b3u 9 b2u 10 ag 14722 11 b2g 12 b3g 13 b1g 14 ag 15 ag 14723 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 14724 21 b3g 22 b1g 23 ag 24 ag 25 b1u 14725 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 14726 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 14727 36 ag 37 ag 14728 14729 Time after variat. SCF: 1469.5 14730 Time prior to 1st pass: 1469.5 14731 14732 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 14733 Record size in doubles = 12289 No. of grid_pts per rec = 3070 14734 Max. records in memory = 27 Max. recs in file = ********* 14735 14736 14737 !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated 14738 14739 Symmetry fudging 14740 14741 Memory utilization after 1st SCF pass: 14742 Heap Space remaining (MW): 12.77 12769388 14743 Stack Space remaining (MW): 13.11 13106872 14744 14745 convergence iter energy DeltaE RMS-Dens Diis-err time 14746 ---------------- ----- ----------------- --------- --------- --------- ------ 14747 d= 0,ls=0.0,diis 1 -7234.4101608562 -7.23D+03 5.74D-03 8.29D-03 1471.9 14748 14749 !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated 14750 14751 Symmetry fudging 14752 d= 0,ls=0.0,diis 2 -7234.4113304222 -1.17D-03 8.77D-04 4.88D-04 1474.2 14753 14754 !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated 14755 14756 Symmetry fudging 14757 d= 0,ls=0.0,diis 3 -7234.4113633924 -3.30D-05 2.05D-04 5.47D-06 1476.6 14758 14759 !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated 14760 14761 Symmetry fudging 14762 d= 0,ls=0.0,diis 4 -7234.4113643363 -9.44D-07 1.53D-05 5.63D-08 1478.9 14763 14764 !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated 14765 14766 Symmetry fudging 14767 d= 0,ls=0.0,diis 5 -7234.4113643454 -9.13D-09 1.68D-06 3.62D-10 1481.3 14768 14769 14770 Total DFT energy = -7234.411364345448 14771 One electron energy = -9932.371242886784 14772 Coulomb energy = 2880.030922059481 14773 Exchange-Corr. energy = -182.071043518145 14774 Nuclear repulsion energy = 0.000000000000 14775 14776 Numeric. integr. density = 54.000000158975 14777 14778 Total iterative time = 11.8s 14779 14780 14781 14782 Occupations of the irreducible representations 14783 ---------------------------------------------- 14784 14785 irrep alpha beta 14786 -------- -------- -------- 14787 ag 9.0 9.0 14788 au 0.0 0.0 14789 b1g 2.0 2.0 14790 b1u 4.0 4.0 14791 b2g 2.0 2.0 14792 b2u 4.0 4.0 14793 b3g 2.0 2.0 14794 b3u 4.0 4.0 14795 14796 14797 DFT Final Molecular Orbital Analysis 14798 ------------------------------------ 14799 14800 Vector 17 Occ=2.000000D+00 E=-6.063369D+00 Symmetry=b3u 14801 MO Center= -1.1D-11, -5.0D-22, 5.9D-22, r^2= 1.9D-01 14802 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14803 ----- ------------ --------------- ----- ------------ --------------- 14804 13 1.190936 5 Xe px 10 0.729269 5 Xe px 14805 7 -0.213503 5 Xe px 14806 14807 Vector 18 Occ=2.000000D+00 E=-6.063368D+00 Symmetry=b2u 14808 MO Center= 4.7D-22, 1.0D-11, 4.8D-22, r^2= 1.9D-01 14809 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14810 ----- ------------ --------------- ----- ------------ --------------- 14811 14 1.190936 5 Xe py 11 0.729269 5 Xe py 14812 8 -0.213503 5 Xe py 14813 14814 Vector 19 Occ=2.000000D+00 E=-2.827442D+00 Symmetry=ag 14815 MO Center= -5.8D-27, 1.8D-27, 8.4D-27, r^2= 2.5D-01 14816 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14817 ----- ------------ --------------- ----- ------------ --------------- 14818 33 1.041772 5 Xe dzz 28 -0.762619 5 Xe dxx 14819 27 -0.414368 5 Xe dzz 22 0.303334 5 Xe dxx 14820 31 -0.279152 5 Xe dyy 14821 14822 Vector 20 Occ=2.000000D+00 E=-2.827442D+00 Symmetry=b2g 14823 MO Center= 5.5D-22, -1.2D-32, 5.7D-22, r^2= 2.5D-01 14824 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14825 ----- ------------ --------------- ----- ------------ --------------- 14826 30 1.868048 5 Xe dxz 24 -0.743023 5 Xe dxz 14827 14828 Vector 21 Occ=2.000000D+00 E=-2.827441D+00 Symmetry=b3g 14829 MO Center= 1.0D-32, -4.7D-22, 4.2D-22, r^2= 2.5D-01 14830 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14831 ----- ------------ --------------- ----- ------------ --------------- 14832 32 1.868048 5 Xe dyz 26 -0.743023 5 Xe dyz 14833 14834 Vector 22 Occ=2.000000D+00 E=-2.827440D+00 Symmetry=b1g 14835 MO Center= 4.1D-22, -4.9D-22, 9.5D-33, r^2= 2.5D-01 14836 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14837 ----- ------------ --------------- ----- ------------ --------------- 14838 29 1.868048 5 Xe dxy 23 -0.743023 5 Xe dxy 14839 14840 Vector 23 Occ=2.000000D+00 E=-2.827439D+00 Symmetry=ag 14841 MO Center= -1.2D-27, 7.0D-28, -3.2D-28, r^2= 2.5D-01 14842 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14843 ----- ------------ --------------- ----- ------------ --------------- 14844 31 1.041765 5 Xe dyy 28 -0.762636 5 Xe dxx 14845 25 -0.414366 5 Xe dyy 22 0.303341 5 Xe dxx 14846 33 -0.279130 5 Xe dzz 14847 14848 Vector 24 Occ=2.000000D+00 E=-9.862384D-01 Symmetry=ag 14849 MO Center= 1.6D-12, -1.7D-12, 1.6D-12, r^2= 1.2D+00 14850 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14851 ----- ------------ --------------- ----- ------------ --------------- 14852 5 0.693342 5 Xe s 4 0.518889 5 Xe s 14853 6 -0.463639 5 Xe s 3 -0.274505 5 Xe s 14854 14855 Vector 25 Occ=2.000000D+00 E=-4.962492D-01 Symmetry=b1u 14856 MO Center= -1.0D-21, 9.1D-22, -2.9D-12, r^2= 1.7D+00 14857 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14858 ----- ------------ --------------- ----- ------------ --------------- 14859 18 0.951422 5 Xe pz 15 0.562197 5 Xe pz 14860 12 0.252213 5 Xe pz 21 0.226806 5 Xe pz 14861 14862 Vector 26 Occ=2.000000D+00 E=-4.962396D-01 Symmetry=b3u 14863 MO Center= -3.0D-12, 1.0D-21, -1.1D-21, r^2= 1.7D+00 14864 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14865 ----- ------------ --------------- ----- ------------ --------------- 14866 16 0.951441 5 Xe px 13 0.562205 5 Xe px 14867 10 0.252216 5 Xe px 19 0.226785 5 Xe px 14868 14869 Vector 27 Occ=2.000000D+00 E=-4.962301D-01 Symmetry=b2u 14870 MO Center= -7.7D-22, 2.7D-12, -7.4D-22, r^2= 1.7D+00 14871 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14872 ----- ------------ --------------- ----- ------------ --------------- 14873 17 0.951461 5 Xe py 14 0.562212 5 Xe py 14874 11 0.252219 5 Xe py 20 0.226763 5 Xe py 14875 14876 Vector 28 Occ=0.000000D+00 E= 2.785620D-01 Symmetry=ag 14877 MO Center= 2.0D-10, -2.5D-10, 9.9D-11, r^2= 4.3D+00 14878 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14879 ----- ------------ --------------- ----- ------------ --------------- 14880 6 5.133019 5 Xe s 5 1.720267 5 Xe s 14881 34 -1.318427 5 Xe dxx 37 -1.318493 5 Xe dyy 14882 39 -1.318362 5 Xe dzz 4 0.745386 5 Xe s 14883 28 0.691929 5 Xe dxx 31 0.691907 5 Xe dyy 14884 33 0.691951 5 Xe dzz 3 -0.386811 5 Xe s 14885 14886 Vector 29 Occ=0.000000D+00 E= 3.208709D-01 Symmetry=b1u 14887 MO Center= 5.5D-22, -4.9D-22, -1.0D-10, r^2= 5.0D+00 14888 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14889 ----- ------------ --------------- ----- ------------ --------------- 14890 21 1.340975 5 Xe pz 18 -1.209370 5 Xe pz 14891 15 -0.484578 5 Xe pz 12 -0.206006 5 Xe pz 14892 14893 Vector 30 Occ=0.000000D+00 E= 3.209017D-01 Symmetry=b3u 14894 MO Center= -2.0D-10, -5.7D-22, 6.5D-22, r^2= 5.0D+00 14895 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14896 ----- ------------ --------------- ----- ------------ --------------- 14897 19 1.340978 5 Xe px 16 -1.209354 5 Xe px 14898 13 -0.484569 5 Xe px 10 -0.206002 5 Xe px 14899 14900 Vector 31 Occ=0.000000D+00 E= 3.209325D-01 Symmetry=b2u 14901 MO Center= 5.8D-22, 2.5D-10, 5.8D-22, r^2= 5.0D+00 14902 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14903 ----- ------------ --------------- ----- ------------ --------------- 14904 20 1.340982 5 Xe py 17 -1.209339 5 Xe py 14905 14 -0.484559 5 Xe py 11 -0.205997 5 Xe py 14906 14907 Vector 32 Occ=0.000000D+00 E= 4.392613D-01 Symmetry=ag 14908 MO Center= -2.3D-26, 2.9D-27, 1.7D-26, r^2= 1.9D+00 14909 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14910 ----- ------------ --------------- ----- ------------ --------------- 14911 39 1.013828 5 Xe dzz 34 -0.742058 5 Xe dxx 14912 33 0.343604 5 Xe dzz 37 -0.271532 5 Xe dyy 14913 28 -0.251619 5 Xe dxx 14914 14915 Vector 33 Occ=0.000000D+00 E= 4.392628D-01 Symmetry=b2g 14916 MO Center= 4.4D-37, 4.7D-41, -9.8D-37, r^2= 1.9D+00 14917 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14918 ----- ------------ --------------- ----- ------------ --------------- 14919 36 1.817815 5 Xe dxz 30 0.616216 5 Xe dxz 14920 24 -0.218015 5 Xe dxz 14921 14922 Vector 34 Occ=0.000000D+00 E= 4.392708D-01 Symmetry=b3g 14923 MO Center= 7.9D-41, -7.7D-37, 3.9D-37, r^2= 1.9D+00 14924 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14925 ----- ------------ --------------- ----- ------------ --------------- 14926 38 1.817815 5 Xe dyz 32 0.616216 5 Xe dyz 14927 26 -0.218015 5 Xe dyz 14928 14929 Vector 35 Occ=0.000000D+00 E= 4.392789D-01 Symmetry=b1g 14930 MO Center= 6.8D-37, 2.2D-38, -7.2D-41, r^2= 1.9D+00 14931 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14932 ----- ------------ --------------- ----- ------------ --------------- 14933 35 1.817815 5 Xe dxy 29 0.616215 5 Xe dxy 14934 23 -0.218015 5 Xe dxy 14935 14936 Vector 36 Occ=0.000000D+00 E= 4.392803D-01 Symmetry=ag 14937 MO Center= -4.4D-27, -5.3D-28, -7.5D-28, r^2= 1.9D+00 14938 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14939 ----- ------------ --------------- ----- ------------ --------------- 14940 37 1.013682 5 Xe dyy 34 -0.742182 5 Xe dxx 14941 31 0.343696 5 Xe dyy 39 -0.271738 5 Xe dzz 14942 28 -0.251519 5 Xe dxx 14943 14944 Vector 37 Occ=0.000000D+00 E= 1.366148D+00 Symmetry=ag 14945 MO Center= -9.6D-26, -3.4D-25, 2.3D-27, r^2= 2.7D+00 14946 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14947 ----- ------------ --------------- ----- ------------ --------------- 14948 6 5.734945 5 Xe s 34 -2.755817 5 Xe dxx 14949 37 -2.755822 5 Xe dyy 39 -2.755812 5 Xe dzz 14950 28 1.670678 5 Xe dxx 31 1.670676 5 Xe dyy 14951 33 1.670680 5 Xe dzz 4 1.568163 5 Xe s 14952 5 -1.559051 5 Xe s 14953 14954 14955 center of mass 14956 -------------- 14957 x = 0.00000000 y = 0.00000000 z = 0.00000000 14958 14959 moments of inertia (a.u.) 14960 ------------------ 14961 0.000000000000 0.000000000000 0.000000000000 14962 0.000000000000 0.000000000000 0.000000000000 14963 0.000000000000 0.000000000000 0.000000000000 14964 14965 Multipole analysis of the density 14966 --------------------------------- 14967 14968 L x y z total alpha beta nuclear 14969 - - - - ----- ----- ---- ------- 14970 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 14971 14972 1 1 0 0 0.000000 0.000000 0.000000 0.000000 14973 1 0 1 0 0.000000 0.000000 0.000000 0.000000 14974 1 0 0 1 0.000000 0.000000 0.000000 0.000000 14975 14976 2 2 0 0 -20.633152 -10.316576 -10.316576 0.000000 14977 2 1 1 0 0.000000 0.000000 0.000000 0.000000 14978 2 1 0 1 0.000000 0.000000 0.000000 0.000000 14979 2 0 2 0 -20.632971 -10.316485 -10.316485 0.000000 14980 2 0 1 1 0.000000 0.000000 0.000000 0.000000 14981 2 0 0 2 -20.633334 -10.316667 -10.316667 0.000000 14982 14983 NWChem TDDFT Module 14984 ------------------- 14985 14986 14987 General Information 14988 ------------------- 14989 No. of orbitals : 78 14990 Alpha orbitals : 39 14991 Beta orbitals : 39 14992 Alpha frozen cores : 0 14993 Beta frozen cores : 0 14994 Alpha frozen virtuals : 0 14995 Beta frozen virtuals : 0 14996 Spin multiplicity : 1 14997 Number of AO functions : 39 14998 Use of symmetry is : off 14999 Symmetry adaption is : on 15000 Schwarz screening : 0.10D-07 15001 15002 XC Information 15003 -------------- 15004 Hartree-Fock (Exact) Exchange 1.00 15005 Perdew 1991 Correlation Functional 1.00 non-local 15006 Perdew 1991 LDA Correlation Functional 1.00 local 15007 15008 TDDFT Information 15009 ----------------- 15010 Calculation type : Tamm-Dancoff TDDFT 15011 Wavefunction type : Restricted singlets & triplets 15012 No. of electrons : 54 15013 Alpha electrons : 27 15014 Beta electrons : 27 15015 No. of roots : 1 15016 Max subspacesize : 4200 15017 Max iterations : 100 15018 Target root : 1 15019 Target symmetry : none 15020 Symmetry restriction : off 15021 Algorithm : Optimal 15022 Davidson threshold : 0.10D-03 15023 15024 Memory Information 15025 ------------------ 15026 Available GA space size is 26212879 doubles 15027 Available MA space size is 26208370 doubles 15028 Length of a trial vector is 324 15029 Algorithm : Incore multiple tensor contraction 15030 Estimated peak GA usage is 4099455 doubles 15031 Estimated peak MA usage is 600 doubles 15032 15033 1 smallest eigenvalue differences (eV) 15034-------------------------------------------------------- 15035 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 15036-------------------------------------------------------- 15037 1 1 27 28 b2u -0.496 0.279 21.083 15038-------------------------------------------------------- 15039 15040 Entering Davidson iterations 15041 Restricted singlet excited states 15042 15043 Iter NTrls NConv DeltaV DeltaE Time 15044 ---- ------ ------ --------- --------- --------- 15045 1 1 0 0.58E-01 0.10+100 7.1 15046 2 2 0 0.55E-02 0.38E-02 7.1 15047 3 3 0 0.14E-02 0.37E-04 7.1 15048 4 4 1 0.93E-04 0.89E-06 7.0 15049 ---- ------ ------ --------- --------- --------- 15050 Convergence criterion met 15051 15052 Ground state ag -7234.411364345448 a.u. 15053 15054 ---------------------------------------------------------------------------- 15055 Root 1 singlet b2u 0.514519517 a.u. 14.0008 eV 15056 ---------------------------------------------------------------------------- 15057 Transition Moments X 0.00000 Y -1.04977 Z 0.00000 15058 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 15059 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 15060 Dipole Oscillator Strength 0.37801 15061 15062 Occ. 24 ag --- Virt. 31 b2u -0.05872 15063 Occ. 27 b2u --- Virt. 28 ag 0.99736 15064 15065 Target root = 1 15066 Target symmetry = none 15067 Ground state energy = -7234.411364345448 15068 Excitation energy = 0.514519516921 15069 Excited state energy = -7233.896844828527 15070 15071 15072 1 smallest eigenvalue differences (eV) 15073-------------------------------------------------------- 15074 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 15075-------------------------------------------------------- 15076 1 1 27 28 b2u -0.496 0.279 21.083 15077-------------------------------------------------------- 15078 15079 Entering Davidson iterations 15080 Restricted triplet excited states 15081 15082 Iter NTrls NConv DeltaV DeltaE Time 15083 ---- ------ ------ --------- --------- --------- 15084 1 1 0 0.79E-01 0.10+100 7.0 15085 2 2 0 0.83E-02 0.80E-02 7.0 15086 3 3 0 0.79E-02 0.14E-03 7.0 15087 4 4 0 0.99E-02 0.21E-03 7.0 15088 5 5 0 0.48E-03 0.28E-04 7.0 15089 6 6 1 0.31E-04 0.42E-07 7.0 15090 ---- ------ ------ --------- --------- --------- 15091 Convergence criterion met 15092 15093 Ground state ag -7234.411364345448 a.u. 15094 15095 ---------------------------------------------------------------------------- 15096 Root 1 triplet b2u 0.491981576 a.u. 13.3875 eV 15097 ---------------------------------------------------------------------------- 15098 Transition Moments Spin forbidden 15099 Oscillator Strength Spin forbidden 15100 15101 Occ. 24 ag --- Virt. 31 b2u 0.08591 15102 Occ. 25 b1u --- Virt. 34 b3g -0.06020 15103 Occ. 26 b3u --- Virt. 35 b1g -0.06017 15104 Occ. 27 b2u --- Virt. 28 ag -0.98832 15105 Occ. 27 b2u --- Virt. 36 ag -0.06702 15106 Occ. 27 b2u --- Virt. 37 ag 0.06121 15107 15108 Target root = 1 15109 Target symmetry = none 15110 Ground state energy = -7234.411364345448 15111 Excitation energy = 0.491981575925 15112 Excited state energy = -7233.919382769523 15113 15114 15115 Task times cpu: 84.2s wall: 84.3s 15116 15117 15118 NWChem Input Module 15119 ------------------- 15120 15121 15122 xc_inp: hfexch multiplicative factor not found. 15123 pbe96 is a nonlocal functional; adding pw91lda local functional. 15124 15125 NWChem DFT Module 15126 ----------------- 15127 15128 15129 15130 15131 Summary of "ao basis" -> "ao basis" (cartesian) 15132 ------------------------------------------------------------------------------ 15133 Tag Description Shells Functions and Types 15134 ---------------- ------------------------------ ------ --------------------- 15135 Xe user specified 14 39 6s5p3d 15136 15137 15138 Symmetry analysis of basis 15139 -------------------------- 15140 15141 ag 15 15142 au 0 15143 b1g 3 15144 b1u 5 15145 b2g 3 15146 b2u 5 15147 b3g 3 15148 b3u 5 15149 15150 Caching 1-el integrals 15151 15152 General Information 15153 ------------------- 15154 SCF calculation type: DFT 15155 Wavefunction type: closed shell. 15156 No. of atoms : 5 15157 No. of electrons : 54 15158 Alpha electrons : 27 15159 Beta electrons : 27 15160 Charge : 0 15161 Spin multiplicity: 1 15162 Use of symmetry is: off; symmetry adaption is: on 15163 Maximum number of iterations: 30 15164 AO basis - number of functions: 39 15165 number of shells: 14 15166 Convergence on energy requested: 1.00D-06 15167 Convergence on density requested: 1.00D-05 15168 Convergence on gradient requested: 5.00D-04 15169 15170 XC Information 15171 -------------- 15172 Hartree-Fock (Exact) Exchange 1.000 15173 Perdew 1991 LDA Correlation Functional 1.000 local 15174 PerdewBurkeErnz. Correlation Functional 1.000 non-local 15175 15176 Grid Information 15177 ---------------- 15178 Grid used for XC integration: medium 15179 Radial quadrature: Mura-Knowles 15180 Angular quadrature: Lebedev. 15181 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 15182 --- ---------- --------- --------- --------- 15183 bq 0.00 0 0.0 0 15184 Xe 1.40 123 6.0 590 15185 Grid pruning is: on 15186 Number of quadrature shells: 123 15187 Spatial weights used: Erf1 15188 15189 Convergence Information 15190 ----------------------- 15191 Convergence aids based upon iterative change in 15192 total energy or number of iterations. 15193 Levelshifting, if invoked, occurs when the 15194 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 15195 DIIS, if invoked, will attempt to extrapolate 15196 using up to (NFOCK): 10 stored Fock matrices. 15197 15198 Damping( 0%) Levelshifting(0.5) DIIS 15199 --------------- ------------------- --------------- 15200 dE on: start ASAP start 15201 dE off: 2 iters 30 iters 30 iters 15202 15203 15204 Screening Tolerance Information 15205 ------------------------------- 15206 Density screening/tol_rho: 1.00D-10 15207 AO Gaussian exp screening on grid/accAOfunc: 14 15208 CD Gaussian exp screening on grid/accCDfunc: 20 15209 XC Gaussian exp screening on grid/accXCfunc: 20 15210 Schwarz screening/accCoul: 1.00D-08 15211 15212 15213 Superposition of Atomic Density Guess 15214 ------------------------------------- 15215 15216 Sum of atomic energies: -7231.25406038 15217 15218 Non-variational initial energy 15219 ------------------------------ 15220 15221 Total energy = -7231.254059 15222 1-e energy = -9930.471514 15223 2-e energy = 2699.217456 15224 HOMO = -0.458175 15225 LUMO = 0.296206 15226 15227 15228 Symmetry analysis of molecular orbitals - initial 15229 ------------------------------------------------- 15230 15231 Numbering of irreducible representations: 15232 15233 1 ag 2 au 3 b1g 4 b1u 5 b2g 15234 6 b2u 7 b3g 8 b3u 15235 15236 Orbital symmetries: 15237 15238 1 ag 2 ag 3 b1u 4 b3u 5 b2u 15239 6 ag 7 b1u 8 b3u 9 b2u 10 ag 15240 11 b2g 12 b3g 13 b1g 14 ag 15 ag 15241 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 15242 21 b3g 22 b1g 23 ag 24 ag 25 b1u 15243 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 15244 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 15245 36 ag 37 ag 15246 15247 Time after variat. SCF: 1553.7 15248 Time prior to 1st pass: 1553.7 15249 15250 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 15251 Record size in doubles = 12289 No. of grid_pts per rec = 3070 15252 Max. records in memory = 27 Max. recs in file = ********* 15253 15254 15255 !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated 15256 15257 Symmetry fudging 15258 15259 Memory utilization after 1st SCF pass: 15260 Heap Space remaining (MW): 12.77 12769388 15261 Stack Space remaining (MW): 13.11 13106872 15262 15263 convergence iter energy DeltaE RMS-Dens Diis-err time 15264 ---------------- ----- ----------------- --------- --------- --------- ------ 15265 d= 0,ls=0.0,diis 1 -7234.1796158665 -7.23D+03 5.79D-03 8.27D-03 1556.1 15266 15267 !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated 15268 15269 Symmetry fudging 15270 d= 0,ls=0.0,diis 2 -7234.1808056457 -1.19D-03 8.92D-04 4.89D-04 1558.4 15271 15272 !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated 15273 15274 Symmetry fudging 15275 d= 0,ls=0.0,diis 3 -7234.1808389170 -3.33D-05 2.09D-04 5.65D-06 1560.8 15276 15277 !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated 15278 15279 Symmetry fudging 15280 d= 0,ls=0.0,diis 4 -7234.1808399129 -9.96D-07 1.61D-05 6.37D-08 1563.1 15281 15282 !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated 15283 15284 Symmetry fudging 15285 d= 0,ls=0.0,diis 5 -7234.1808399231 -1.02D-08 1.76D-06 3.87D-10 1565.5 15286 15287 15288 Total DFT energy = -7234.180839923082 15289 One electron energy = -9932.361438732383 15290 Coulomb energy = 2880.020638256288 15291 Exchange-Corr. energy = -181.840039446987 15292 Nuclear repulsion energy = 0.000000000000 15293 15294 Numeric. integr. density = 54.000000158880 15295 15296 Total iterative time = 11.7s 15297 15298 15299 15300 Occupations of the irreducible representations 15301 ---------------------------------------------- 15302 15303 irrep alpha beta 15304 -------- -------- -------- 15305 ag 9.0 9.0 15306 au 0.0 0.0 15307 b1g 2.0 2.0 15308 b1u 4.0 4.0 15309 b2g 2.0 2.0 15310 b2u 4.0 4.0 15311 b3g 2.0 2.0 15312 b3u 4.0 4.0 15313 15314 15315 DFT Final Molecular Orbital Analysis 15316 ------------------------------------ 15317 15318 Vector 17 Occ=2.000000D+00 E=-6.062266D+00 Symmetry=b3u 15319 MO Center= -6.7D-12, -3.6D-22, 4.2D-22, r^2= 1.9D-01 15320 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15321 ----- ------------ --------------- ----- ------------ --------------- 15322 13 1.190914 5 Xe px 10 0.729273 5 Xe px 15323 7 -0.213510 5 Xe px 15324 15325 Vector 18 Occ=2.000000D+00 E=-6.062264D+00 Symmetry=b2u 15326 MO Center= 3.0D-22, 5.6D-12, 3.0D-22, r^2= 1.9D-01 15327 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15328 ----- ------------ --------------- ----- ------------ --------------- 15329 14 1.190914 5 Xe py 11 0.729273 5 Xe py 15330 8 -0.213510 5 Xe py 15331 15332 Vector 19 Occ=2.000000D+00 E=-2.826376D+00 Symmetry=ag 15333 MO Center= -6.7D-27, 2.3D-27, 7.8D-27, r^2= 2.5D-01 15334 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15335 ----- ------------ --------------- ----- ------------ --------------- 15336 33 1.041752 5 Xe dzz 28 -0.762603 5 Xe dxx 15337 27 -0.414381 5 Xe dzz 22 0.303343 5 Xe dxx 15338 31 -0.279148 5 Xe dyy 15339 15340 Vector 20 Occ=2.000000D+00 E=-2.826376D+00 Symmetry=b2g 15341 MO Center= 6.6D-22, -1.6D-32, 6.9D-22, r^2= 2.5D-01 15342 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15343 ----- ------------ --------------- ----- ------------ --------------- 15344 30 1.868012 5 Xe dxz 24 -0.743046 5 Xe dxz 15345 15346 Vector 21 Occ=2.000000D+00 E=-2.826375D+00 Symmetry=b3g 15347 MO Center= 1.4D-32, -5.7D-22, 5.0D-22, r^2= 2.5D-01 15348 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15349 ----- ------------ --------------- ----- ------------ --------------- 15350 32 1.868012 5 Xe dyz 26 -0.743046 5 Xe dyz 15351 15352 Vector 22 Occ=2.000000D+00 E=-2.826374D+00 Symmetry=b1g 15353 MO Center= 5.0D-22, -5.9D-22, 1.3D-32, r^2= 2.5D-01 15354 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15355 ----- ------------ --------------- ----- ------------ --------------- 15356 29 1.868012 5 Xe dxy 23 -0.743046 5 Xe dxy 15357 15358 Vector 23 Occ=2.000000D+00 E=-2.826374D+00 Symmetry=ag 15359 MO Center= 5.2D-27, 5.9D-27, 1.8D-27, r^2= 2.5D-01 15360 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15361 ----- ------------ --------------- ----- ------------ --------------- 15362 31 1.041745 5 Xe dyy 28 -0.762622 5 Xe dxx 15363 25 -0.414379 5 Xe dyy 22 0.303351 5 Xe dxx 15364 33 -0.279123 5 Xe dzz 15365 15366 Vector 24 Occ=2.000000D+00 E=-9.859572D-01 Symmetry=ag 15367 MO Center= 3.1D-10, -3.0D-10, 3.1D-10, r^2= 1.2D+00 15368 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15369 ----- ------------ --------------- ----- ------------ --------------- 15370 5 0.693270 5 Xe s 4 0.518237 5 Xe s 15371 6 -0.462065 5 Xe s 3 -0.274486 5 Xe s 15372 15373 Vector 25 Occ=2.000000D+00 E=-4.960866D-01 Symmetry=b1u 15374 MO Center= -6.9D-20, 5.9D-20, -3.2D-10, r^2= 1.7D+00 15375 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15376 ----- ------------ --------------- ----- ------------ --------------- 15377 18 0.951639 5 Xe pz 15 0.562313 5 Xe pz 15378 12 0.252271 5 Xe pz 21 0.226565 5 Xe pz 15379 15380 Vector 26 Occ=2.000000D+00 E=-4.960770D-01 Symmetry=b3u 15381 MO Center= -3.2D-10, 5.7D-20, -6.8D-20, r^2= 1.7D+00 15382 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15383 ----- ------------ --------------- ----- ------------ --------------- 15384 16 0.951659 5 Xe px 13 0.562321 5 Xe px 15385 10 0.252274 5 Xe px 19 0.226544 5 Xe px 15386 15387 Vector 27 Occ=2.000000D+00 E=-4.960674D-01 Symmetry=b2u 15388 MO Center= -5.5D-20, 3.1D-10, -5.6D-20, r^2= 1.7D+00 15389 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15390 ----- ------------ --------------- ----- ------------ --------------- 15391 17 0.951679 5 Xe py 14 0.562328 5 Xe py 15392 11 0.252277 5 Xe py 20 0.226522 5 Xe py 15393 15394 Vector 28 Occ=0.000000D+00 E= 2.795489D-01 Symmetry=ag 15395 MO Center= 1.9D-10, -2.3D-10, 1.0D-10, r^2= 4.3D+00 15396 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15397 ----- ------------ --------------- ----- ------------ --------------- 15398 6 5.132992 5 Xe s 5 1.720356 5 Xe s 15399 34 -1.318408 5 Xe dxx 37 -1.318474 5 Xe dyy 15400 39 -1.318342 5 Xe dzz 4 0.745194 5 Xe s 15401 28 0.691817 5 Xe dxx 31 0.691795 5 Xe dyy 15402 33 0.691840 5 Xe dzz 3 -0.386840 5 Xe s 15403 15404 Vector 29 Occ=0.000000D+00 E= 3.215912D-01 Symmetry=b1u 15405 MO Center= -6.8D-12, 5.8D-12, -1.1D-10, r^2= 5.0D+00 15406 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15407 ----- ------------ --------------- ----- ------------ --------------- 15408 21 1.341015 5 Xe pz 18 -1.209199 5 Xe pz 15409 15 -0.484496 5 Xe pz 12 -0.205975 5 Xe pz 15410 15411 Vector 30 Occ=0.000000D+00 E= 3.216220D-01 Symmetry=b3u 15412 MO Center= -1.9D-10, -1.2D-20, 3.9D-19, r^2= 5.0D+00 15413 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15414 ----- ------------ --------------- ----- ------------ --------------- 15415 19 1.341019 5 Xe px 16 -1.209183 5 Xe px 15416 13 -0.484487 5 Xe px 10 -0.205971 5 Xe px 15417 15418 Vector 31 Occ=0.000000D+00 E= 3.216528D-01 Symmetry=b2u 15419 MO Center= -2.1D-20, 2.3D-10, -1.4D-18, r^2= 5.0D+00 15420 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15421 ----- ------------ --------------- ----- ------------ --------------- 15422 20 1.341023 5 Xe py 17 -1.209168 5 Xe py 15423 14 -0.484477 5 Xe py 11 -0.205966 5 Xe py 15424 15425 Vector 32 Occ=0.000000D+00 E= 4.391763D-01 Symmetry=ag 15426 MO Center= 2.8D-26, -6.9D-28, 3.9D-12, r^2= 1.9D+00 15427 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15428 ----- ------------ --------------- ----- ------------ --------------- 15429 39 1.013827 5 Xe dzz 34 -0.742057 5 Xe dxx 15430 33 0.343663 5 Xe dzz 37 -0.271531 5 Xe dyy 15431 28 -0.251663 5 Xe dxx 15432 15433 Vector 33 Occ=0.000000D+00 E= 4.391778D-01 Symmetry=b2g 15434 MO Center= 6.8D-12, 3.7D-31, 7.0D-23, r^2= 1.9D+00 15435 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15436 ----- ------------ --------------- ----- ------------ --------------- 15437 36 1.817814 5 Xe dxz 30 0.616323 5 Xe dxz 15438 24 -0.218067 5 Xe dxz 15439 15440 Vector 34 Occ=0.000000D+00 E= 4.391858D-01 Symmetry=b3g 15441 MO Center= 1.3D-39, -5.8D-12, 5.8D-23, r^2= 1.9D+00 15442 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15443 ----- ------------ --------------- ----- ------------ --------------- 15444 38 1.817814 5 Xe dyz 32 0.616323 5 Xe dyz 15445 26 -0.218067 5 Xe dyz 15446 15447 Vector 35 Occ=0.000000D+00 E= 4.391939D-01 Symmetry=b1g 15448 MO Center= -1.1D-35, 1.3D-35, 3.3D-23, r^2= 1.9D+00 15449 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15450 ----- ------------ --------------- ----- ------------ --------------- 15451 35 1.817814 5 Xe dxy 29 0.616323 5 Xe dxy 15452 23 -0.218067 5 Xe dxy 15453 15454 Vector 36 Occ=0.000000D+00 E= 4.391954D-01 Symmetry=ag 15455 MO Center= -6.9D-26, -1.1D-25, 4.9D-13, r^2= 1.9D+00 15456 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15457 ----- ------------ --------------- ----- ------------ --------------- 15458 37 1.013680 5 Xe dyy 34 -0.742182 5 Xe dxx 15459 31 0.343756 5 Xe dyy 39 -0.271738 5 Xe dzz 15460 28 -0.251562 5 Xe dxx 15461 15462 Vector 37 Occ=0.000000D+00 E= 1.366454D+00 Symmetry=ag 15463 MO Center= -7.4D-25, -1.6D-25, 2.5D-12, r^2= 2.7D+00 15464 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15465 ----- ------------ --------------- ----- ------------ --------------- 15466 6 5.735317 5 Xe s 34 -2.755967 5 Xe dxx 15467 37 -2.755972 5 Xe dyy 39 -2.755962 5 Xe dzz 15468 28 1.671249 5 Xe dxx 31 1.671247 5 Xe dyy 15469 33 1.671251 5 Xe dzz 4 1.568998 5 Xe s 15470 5 -1.559702 5 Xe s 15471 15472 15473 center of mass 15474 -------------- 15475 x = 0.00000000 y = 0.00000000 z = 0.00000000 15476 15477 moments of inertia (a.u.) 15478 ------------------ 15479 0.000000000000 0.000000000000 0.000000000000 15480 0.000000000000 0.000000000000 0.000000000000 15481 0.000000000000 0.000000000000 0.000000000000 15482 15483 Multipole analysis of the density 15484 --------------------------------- 15485 15486 L x y z total alpha beta nuclear 15487 - - - - ----- ----- ---- ------- 15488 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 15489 15490 1 1 0 0 0.000000 0.000000 0.000000 0.000000 15491 1 0 1 0 0.000000 0.000000 0.000000 0.000000 15492 1 0 0 1 0.000000 0.000000 0.000000 0.000000 15493 15494 2 2 0 0 -20.630387 -10.315193 -10.315193 0.000000 15495 2 1 1 0 0.000000 0.000000 0.000000 0.000000 15496 2 1 0 1 0.000000 0.000000 0.000000 0.000000 15497 2 0 2 0 -20.630206 -10.315103 -10.315103 0.000000 15498 2 0 1 1 0.000000 0.000000 0.000000 0.000000 15499 2 0 0 2 -20.630568 -10.315284 -10.315284 0.000000 15500 15501 NWChem TDDFT Module 15502 ------------------- 15503 15504 15505 General Information 15506 ------------------- 15507 No. of orbitals : 78 15508 Alpha orbitals : 39 15509 Beta orbitals : 39 15510 Alpha frozen cores : 0 15511 Beta frozen cores : 0 15512 Alpha frozen virtuals : 0 15513 Beta frozen virtuals : 0 15514 Spin multiplicity : 1 15515 Number of AO functions : 39 15516 Use of symmetry is : off 15517 Symmetry adaption is : on 15518 Schwarz screening : 0.10D-07 15519 15520 XC Information 15521 -------------- 15522 Hartree-Fock (Exact) Exchange 1.00 15523 Perdew 1991 LDA Correlation Functional 1.00 local 15524 PerdewBurkeErnz. Correlation Functional 1.00 non-local 15525 15526 TDDFT Information 15527 ----------------- 15528 Calculation type : Tamm-Dancoff TDDFT 15529 Wavefunction type : Restricted singlets & triplets 15530 No. of electrons : 54 15531 Alpha electrons : 27 15532 Beta electrons : 27 15533 No. of roots : 1 15534 Max subspacesize : 4200 15535 Max iterations : 100 15536 Target root : 1 15537 Target symmetry : none 15538 Symmetry restriction : off 15539 Algorithm : Optimal 15540 Davidson threshold : 0.10D-03 15541 15542 Memory Information 15543 ------------------ 15544 Available GA space size is 26212879 doubles 15545 Available MA space size is 26208370 doubles 15546 Length of a trial vector is 324 15547 Algorithm : Incore multiple tensor contraction 15548 Estimated peak GA usage is 4099455 doubles 15549 Estimated peak MA usage is 600 doubles 15550 15551 1 smallest eigenvalue differences (eV) 15552-------------------------------------------------------- 15553 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 15554-------------------------------------------------------- 15555 1 1 27 28 b2u -0.496 0.280 21.106 15556-------------------------------------------------------- 15557 15558 Entering Davidson iterations 15559 Restricted singlet excited states 15560 15561 Iter NTrls NConv DeltaV DeltaE Time 15562 ---- ------ ------ --------- --------- --------- 15563 1 1 0 0.59E-01 0.10+100 7.0 15564 2 2 0 0.56E-02 0.38E-02 7.0 15565 3 3 0 0.14E-02 0.38E-04 7.0 15566 4 4 1 0.94E-04 0.91E-06 7.0 15567 ---- ------ ------ --------- --------- --------- 15568 Convergence criterion met 15569 15570 Ground state ag -7234.180839923082 a.u. 15571 15572 ---------------------------------------------------------------------------- 15573 Root 1 singlet b2u 0.515021041 a.u. 14.0144 eV 15574 ---------------------------------------------------------------------------- 15575 Transition Moments X 0.00000 Y -1.05096 Z 0.00000 15576 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 15577 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 15578 Dipole Oscillator Strength 0.37923 15579 15580 Occ. 24 ag --- Virt. 31 b2u -0.05919 15581 Occ. 27 b2u --- Virt. 28 ag 0.99733 15582 15583 Target root = 1 15584 Target symmetry = none 15585 Ground state energy = -7234.180839923082 15586 Excitation energy = 0.515021040901 15587 Excited state energy = -7233.665818882181 15588 15589 15590 1 smallest eigenvalue differences (eV) 15591-------------------------------------------------------- 15592 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 15593-------------------------------------------------------- 15594 1 1 27 28 b2u -0.496 0.280 21.106 15595-------------------------------------------------------- 15596 15597 Entering Davidson iterations 15598 Restricted triplet excited states 15599 15600 Iter NTrls NConv DeltaV DeltaE Time 15601 ---- ------ ------ --------- --------- --------- 15602 1 1 0 0.79E-01 0.10+100 7.0 15603 2 2 0 0.83E-02 0.80E-02 7.0 15604 3 3 0 0.84E-02 0.15E-03 7.0 15605 4 4 0 0.10E-01 0.23E-03 6.7 15606 5 5 0 0.49E-03 0.30E-04 6.6 15607 6 6 1 0.32E-04 0.45E-07 6.6 15608 ---- ------ ------ --------- --------- --------- 15609 Convergence criterion met 15610 15611 Ground state ag -7234.180839923082 a.u. 15612 15613 ---------------------------------------------------------------------------- 15614 Root 1 triplet b2u 0.492631482 a.u. 13.4052 eV 15615 ---------------------------------------------------------------------------- 15616 Transition Moments Spin forbidden 15617 Oscillator Strength Spin forbidden 15618 15619 Occ. 24 ag --- Virt. 31 b2u 0.08581 15620 Occ. 25 b1u --- Virt. 34 b3g -0.06369 15621 Occ. 26 b3u --- Virt. 35 b1g -0.06365 15622 Occ. 27 b2u --- Virt. 28 ag -0.98759 15623 Occ. 27 b2u --- Virt. 36 ag -0.07089 15624 Occ. 27 b2u --- Virt. 37 ag 0.06138 15625 15626 Target root = 1 15627 Target symmetry = none 15628 Ground state energy = -7234.180839923082 15629 Excitation energy = 0.492631481909 15630 Excited state energy = -7233.688208441174 15631 15632 15633 Task times cpu: 82.9s wall: 82.9s 15634 15635 15636 NWChem Input Module 15637 ------------------- 15638 15639 15640 15641 NWChem DFT Module 15642 ----------------- 15643 15644 15645 15646 15647 Summary of "ao basis" -> "ao basis" (cartesian) 15648 ------------------------------------------------------------------------------ 15649 Tag Description Shells Functions and Types 15650 ---------------- ------------------------------ ------ --------------------- 15651 Xe user specified 14 39 6s5p3d 15652 15653 15654 Symmetry analysis of basis 15655 -------------------------- 15656 15657 ag 15 15658 au 0 15659 b1g 3 15660 b1u 5 15661 b2g 3 15662 b2u 5 15663 b3g 3 15664 b3u 5 15665 15666 Caching 1-el integrals 15667 15668 General Information 15669 ------------------- 15670 SCF calculation type: DFT 15671 Wavefunction type: closed shell. 15672 No. of atoms : 5 15673 No. of electrons : 54 15674 Alpha electrons : 27 15675 Beta electrons : 27 15676 Charge : 0 15677 Spin multiplicity: 1 15678 Use of symmetry is: off; symmetry adaption is: on 15679 Maximum number of iterations: 30 15680 AO basis - number of functions: 39 15681 number of shells: 14 15682 Convergence on energy requested: 1.00D-06 15683 Convergence on density requested: 1.00D-05 15684 Convergence on gradient requested: 5.00D-04 15685 15686 XC Information 15687 -------------- 15688 Adiabatic Connection Method XC Potential 15689 Hartree-Fock (Exact) Exchange 0.200 15690 Slater Exchange Functional 0.800 local 15691 Becke 1988 Exchange Functional 0.720 non-local 15692 VWN V Correlation Functional 1.000 local 15693 Perdew 1991 Correlation Functional 0.810 non-local 15694 15695 Grid Information 15696 ---------------- 15697 Grid used for XC integration: medium 15698 Radial quadrature: Mura-Knowles 15699 Angular quadrature: Lebedev. 15700 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 15701 --- ---------- --------- --------- --------- 15702 bq 0.00 0 0.0 0 15703 Xe 1.40 123 6.0 590 15704 Grid pruning is: on 15705 Number of quadrature shells: 123 15706 Spatial weights used: Erf1 15707 15708 Convergence Information 15709 ----------------------- 15710 Convergence aids based upon iterative change in 15711 total energy or number of iterations. 15712 Levelshifting, if invoked, occurs when the 15713 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 15714 DIIS, if invoked, will attempt to extrapolate 15715 using up to (NFOCK): 10 stored Fock matrices. 15716 15717 Damping( 0%) Levelshifting(0.5) DIIS 15718 --------------- ------------------- --------------- 15719 dE on: start ASAP start 15720 dE off: 2 iters 30 iters 30 iters 15721 15722 15723 Screening Tolerance Information 15724 ------------------------------- 15725 Density screening/tol_rho: 1.00D-10 15726 AO Gaussian exp screening on grid/accAOfunc: 14 15727 CD Gaussian exp screening on grid/accCDfunc: 20 15728 XC Gaussian exp screening on grid/accXCfunc: 20 15729 Schwarz screening/accCoul: 1.00D-08 15730 15731 15732 Superposition of Atomic Density Guess 15733 ------------------------------------- 15734 15735 Sum of atomic energies: -7231.25406038 15736 15737 Non-variational initial energy 15738 ------------------------------ 15739 15740 Total energy = -7231.254059 15741 1-e energy = -9930.471514 15742 2-e energy = 2699.217456 15743 HOMO = -0.458175 15744 LUMO = 0.296206 15745 15746 15747 Symmetry analysis of molecular orbitals - initial 15748 ------------------------------------------------- 15749 15750 Numbering of irreducible representations: 15751 15752 1 ag 2 au 3 b1g 4 b1u 5 b2g 15753 6 b2u 7 b3g 8 b3u 15754 15755 Orbital symmetries: 15756 15757 1 ag 2 ag 3 b1u 4 b3u 5 b2u 15758 6 ag 7 b1u 8 b3u 9 b2u 10 ag 15759 11 b2g 12 b3g 13 b1g 14 ag 15 ag 15760 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 15761 21 b3g 22 b1g 23 ag 24 ag 25 b1u 15762 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 15763 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 15764 36 ag 37 ag 15765 15766 Time after variat. SCF: 1636.5 15767 Time prior to 1st pass: 1636.5 15768 15769 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 15770 Record size in doubles = 12289 No. of grid_pts per rec = 3070 15771 Max. records in memory = 27 Max. recs in file = ********* 15772 15773 15774 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 15775 15776 Symmetry fudging 15777 15778 Memory utilization after 1st SCF pass: 15779 Heap Space remaining (MW): 12.77 12769388 15780 Stack Space remaining (MW): 13.11 13106872 15781 15782 convergence iter energy DeltaE RMS-Dens Diis-err time 15783 ---------------- ----- ----------------- --------- --------- --------- ------ 15784 d= 0,ls=0.0,diis 1 -7234.1513325683 -7.23D+03 1.33D-02 2.75D+00 1638.7 15785 15786 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 15787 15788 Symmetry fudging 15789 d= 0,ls=0.0,diis 2 -7234.1559772935 -4.64D-03 3.86D-03 2.23D-03 1641.0 15790 15791 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 15792 15793 Symmetry fudging 15794 d= 0,ls=0.0,diis 3 -7234.1562164931 -2.39D-04 1.43D-03 8.09D-04 1643.2 15795 15796 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 15797 15798 Symmetry fudging 15799 d= 0,ls=0.0,diis 4 -7234.1563280497 -1.12D-04 3.23D-05 2.88D-07 1645.4 15800 15801 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 15802 15803 Symmetry fudging 15804 d= 0,ls=0.0,diis 5 -7234.1563281027 -5.31D-08 2.10D-06 8.33D-10 1647.7 15805 15806 15807 Total DFT energy = -7234.156328102712 15808 One electron energy = -9931.915861505408 15809 Coulomb energy = 2879.524886742219 15810 Exchange-Corr. energy = -181.765353339524 15811 Nuclear repulsion energy = 0.000000000000 15812 15813 Numeric. integr. density = 54.000000162456 15814 15815 Total iterative time = 11.2s 15816 15817 15818 15819 Occupations of the irreducible representations 15820 ---------------------------------------------- 15821 15822 irrep alpha beta 15823 -------- -------- -------- 15824 ag 9.0 9.0 15825 au 0.0 0.0 15826 b1g 2.0 2.0 15827 b1u 4.0 4.0 15828 b2g 2.0 2.0 15829 b2u 4.0 4.0 15830 b3g 2.0 2.0 15831 b3u 4.0 4.0 15832 15833 15834 DFT Final Molecular Orbital Analysis 15835 ------------------------------------ 15836 15837 Vector 17 Occ=2.000000D+00 E=-5.284810D+00 Symmetry=b3u 15838 MO Center= -3.1D-10, 1.3D-19, -1.5D-19, r^2= 1.9D-01 15839 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15840 ----- ------------ --------------- ----- ------------ --------------- 15841 13 1.189128 5 Xe px 10 0.731591 5 Xe px 15842 7 -0.214579 5 Xe px 15843 15844 Vector 18 Occ=2.000000D+00 E=-5.284808D+00 Symmetry=b2u 15845 MO Center= -1.1D-19, 2.8D-10, -1.2D-19, r^2= 1.9D-01 15846 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15847 ----- ------------ --------------- ----- ------------ --------------- 15848 14 1.189129 5 Xe py 11 0.731591 5 Xe py 15849 8 -0.214579 5 Xe py 15850 15851 Vector 19 Occ=2.000000D+00 E=-2.403934D+00 Symmetry=ag 15852 MO Center= -5.3D-25, 1.9D-25, 7.4D-25, r^2= 2.5D-01 15853 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15854 ----- ------------ --------------- ----- ------------ --------------- 15855 33 1.040977 5 Xe dzz 28 -0.762042 5 Xe dxx 15856 27 -0.416787 5 Xe dzz 22 0.305107 5 Xe dxx 15857 31 -0.278934 5 Xe dyy 15858 15859 Vector 20 Occ=2.000000D+00 E=-2.403934D+00 Symmetry=b2g 15860 MO Center= -1.3D-20, -1.2D-30, -1.2D-20, r^2= 2.5D-01 15861 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15862 ----- ------------ --------------- ----- ------------ --------------- 15863 30 1.866626 5 Xe dxz 24 -0.747361 5 Xe dxz 15864 15865 Vector 21 Occ=2.000000D+00 E=-2.403932D+00 Symmetry=b3g 15866 MO Center= 1.2D-30, 1.1D-20, -9.6D-21, r^2= 2.5D-01 15867 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15868 ----- ------------ --------------- ----- ------------ --------------- 15869 32 1.866626 5 Xe dyz 26 -0.747361 5 Xe dyz 15870 15871 Vector 22 Occ=2.000000D+00 E=-2.403931D+00 Symmetry=b1g 15872 MO Center= -9.6D-21, 1.1D-20, 1.2D-30, r^2= 2.5D-01 15873 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15874 ----- ------------ --------------- ----- ------------ --------------- 15875 29 1.866626 5 Xe dxy 23 -0.747361 5 Xe dxy 15876 15877 Vector 23 Occ=2.000000D+00 E=-2.403931D+00 Symmetry=ag 15878 MO Center= 2.9D-25, 3.4D-25, 1.1D-25, r^2= 2.5D-01 15879 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15880 ----- ------------ --------------- ----- ------------ --------------- 15881 31 1.040974 5 Xe dyy 28 -0.762051 5 Xe dxx 15882 25 -0.416786 5 Xe dyy 22 0.305111 5 Xe dxx 15883 33 -0.278923 5 Xe dzz 15884 15885 Vector 24 Occ=2.000000D+00 E=-7.315773D-01 Symmetry=ag 15886 MO Center= -7.1D-11, 7.2D-11, -7.2D-11, r^2= 1.2D+00 15887 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15888 ----- ------------ --------------- ----- ------------ --------------- 15889 5 0.696415 5 Xe s 4 0.610899 5 Xe s 15890 6 -0.438433 5 Xe s 3 -0.285648 5 Xe s 15891 15892 Vector 25 Occ=2.000000D+00 E=-3.442112D-01 Symmetry=b1u 15893 MO Center= 4.4D-20, -4.5D-20, 5.9D-11, r^2= 1.7D+00 15894 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15895 ----- ------------ --------------- ----- ------------ --------------- 15896 18 0.945785 5 Xe pz 15 0.561940 5 Xe pz 15897 12 0.253726 5 Xe pz 21 0.233044 5 Xe pz 15898 15899 Vector 26 Occ=2.000000D+00 E=-3.442006D-01 Symmetry=b3u 15900 MO Center= 5.9D-11, -4.4D-20, 4.2D-20, r^2= 1.7D+00 15901 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15902 ----- ------------ --------------- ----- ------------ --------------- 15903 16 0.945807 5 Xe px 13 0.561948 5 Xe px 15904 10 0.253729 5 Xe px 19 0.233020 5 Xe px 15905 15906 Vector 27 Occ=2.000000D+00 E=-3.441901D-01 Symmetry=b2u 15907 MO Center= 4.7D-20, -5.9D-11, 4.6D-20, r^2= 1.7D+00 15908 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15909 ----- ------------ --------------- ----- ------------ --------------- 15910 17 0.945829 5 Xe py 14 0.561957 5 Xe py 15911 11 0.253733 5 Xe py 20 0.232996 5 Xe py 15912 15913 Vector 28 Occ=0.000000D+00 E= 1.752241D-01 Symmetry=ag 15914 MO Center= -3.2D-09, -2.3D-10, 6.0D-10, r^2= 4.2D+00 15915 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15916 ----- ------------ --------------- ----- ------------ --------------- 15917 6 4.923079 5 Xe s 5 1.753983 5 Xe s 15918 34 -1.216845 5 Xe dxx 37 -1.216929 5 Xe dyy 15919 39 -1.216760 5 Xe dzz 4 0.717089 5 Xe s 15920 28 0.648368 5 Xe dxx 31 0.648339 5 Xe dyy 15921 33 0.648397 5 Xe dzz 3 -0.388627 5 Xe s 15922 15923 Vector 29 Occ=0.000000D+00 E= 2.165072D-01 Symmetry=b1u 15924 MO Center= 5.4D-21, -7.3D-21, -6.0D-10, r^2= 5.0D+00 15925 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15926 ----- ------------ --------------- ----- ------------ --------------- 15927 21 1.339906 5 Xe pz 18 -1.213789 5 Xe pz 15928 15 -0.488939 5 Xe pz 12 -0.209259 5 Xe pz 15929 15930 Vector 30 Occ=0.000000D+00 E= 2.165390D-01 Symmetry=b3u 15931 MO Center= 3.2D-09, -2.7D-20, 3.5D-20, r^2= 5.0D+00 15932 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15933 ----- ------------ --------------- ----- ------------ --------------- 15934 19 1.339911 5 Xe px 16 -1.213772 5 Xe px 15935 13 -0.488929 5 Xe px 10 -0.209255 5 Xe px 15936 15937 Vector 31 Occ=0.000000D+00 E= 2.165709D-01 Symmetry=b2u 15938 MO Center= 1.1D-20, 2.2D-10, 1.1D-20, r^2= 5.0D+00 15939 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15940 ----- ------------ --------------- ----- ------------ --------------- 15941 20 1.339915 5 Xe py 17 -1.213755 5 Xe py 15942 14 -0.488919 5 Xe py 11 -0.209250 5 Xe py 15943 15944 Vector 32 Occ=0.000000D+00 E= 3.005120D-01 Symmetry=ag 15945 MO Center= 1.4D-25, 4.0D-27, -2.3D-26, r^2= 1.9D+00 15946 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15947 ----- ------------ --------------- ----- ------------ --------------- 15948 39 1.013803 5 Xe dzz 34 -0.742055 5 Xe dxx 15949 33 0.345809 5 Xe dzz 37 -0.271470 5 Xe dyy 15950 28 -0.253259 5 Xe dxx 15951 15952 Vector 33 Occ=0.000000D+00 E= 3.005135D-01 Symmetry=b2g 15953 MO Center= -1.9D-35, -6.0D-39, -7.0D-35, r^2= 1.9D+00 15954 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15955 ----- ------------ --------------- ----- ------------ --------------- 15956 36 1.817767 5 Xe dxz 30 0.620190 5 Xe dxz 15957 24 -0.220883 5 Xe dxz 15958 15959 Vector 34 Occ=0.000000D+00 E= 3.005216D-01 Symmetry=b3g 15960 MO Center= 8.6D-40, -4.4D-36, 9.1D-37, r^2= 1.9D+00 15961 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15962 ----- ------------ --------------- ----- ------------ --------------- 15963 38 1.817767 5 Xe dyz 32 0.620190 5 Xe dyz 15964 26 -0.220883 5 Xe dyz 15965 15966 Vector 35 Occ=0.000000D+00 E= 3.005296D-01 Symmetry=b1g 15967 MO Center= 2.4D-35, 8.4D-36, 5.8D-39, r^2= 1.9D+00 15968 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15969 ----- ------------ --------------- ----- ------------ --------------- 15970 35 1.817767 5 Xe dxy 29 0.620189 5 Xe dxy 15971 23 -0.220883 5 Xe dxy 15972 15973 Vector 36 Occ=0.000000D+00 E= 3.005311D-01 Symmetry=ag 15974 MO Center= 8.1D-26, -2.4D-26, -1.3D-26, r^2= 1.9D+00 15975 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15976 ----- ------------ --------------- ----- ------------ --------------- 15977 37 1.013653 5 Xe dyy 34 -0.742145 5 Xe dxx 15978 31 0.345922 5 Xe dyy 39 -0.271785 5 Xe dzz 15979 28 -0.253124 5 Xe dxx 15980 15981 Vector 37 Occ=0.000000D+00 E= 1.168420D+00 Symmetry=ag 15982 MO Center= 5.6D-24, -3.1D-25, 1.3D-25, r^2= 2.8D+00 15983 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15984 ----- ------------ --------------- ----- ------------ --------------- 15985 6 5.852979 5 Xe s 34 -2.758267 5 Xe dxx 15986 37 -2.758273 5 Xe dyy 39 -2.758261 5 Xe dzz 15987 28 1.534478 5 Xe dxx 31 1.534476 5 Xe dyy 15988 33 1.534480 5 Xe dzz 5 -1.365670 5 Xe s 15989 4 1.304738 5 Xe s 2 -0.152919 5 Xe s 15990 15991 15992 center of mass 15993 -------------- 15994 x = 0.00000000 y = 0.00000000 z = 0.00000000 15995 15996 moments of inertia (a.u.) 15997 ------------------ 15998 0.000000000000 0.000000000000 0.000000000000 15999 0.000000000000 0.000000000000 0.000000000000 16000 0.000000000000 0.000000000000 0.000000000000 16001 16002 Multipole analysis of the density 16003 --------------------------------- 16004 16005 L x y z total alpha beta nuclear 16006 - - - - ----- ----- ---- ------- 16007 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 16008 16009 1 1 0 0 0.000000 0.000000 0.000000 0.000000 16010 1 0 1 0 0.000000 0.000000 0.000000 0.000000 16011 1 0 0 1 0.000000 0.000000 0.000000 0.000000 16012 16013 2 2 0 0 -20.662773 -10.331386 -10.331386 0.000000 16014 2 1 1 0 0.000000 0.000000 0.000000 0.000000 16015 2 1 0 1 0.000000 0.000000 0.000000 0.000000 16016 2 0 2 0 -20.662571 -10.331286 -10.331286 0.000000 16017 2 0 1 1 0.000000 0.000000 0.000000 0.000000 16018 2 0 0 2 -20.662974 -10.331487 -10.331487 0.000000 16019 16020 NWChem TDDFT Module 16021 ------------------- 16022 16023 16024 General Information 16025 ------------------- 16026 No. of orbitals : 78 16027 Alpha orbitals : 39 16028 Beta orbitals : 39 16029 Alpha frozen cores : 0 16030 Beta frozen cores : 0 16031 Alpha frozen virtuals : 0 16032 Beta frozen virtuals : 0 16033 Spin multiplicity : 1 16034 Number of AO functions : 39 16035 Use of symmetry is : off 16036 Symmetry adaption is : on 16037 Schwarz screening : 0.10D-07 16038 16039 XC Information 16040 -------------- 16041 Adiabatic Connection Method XC Potential 16042 Hartree-Fock (Exact) Exchange 0.20 16043 Slater Exchange Functional 0.80 local 16044 Becke 1988 Exchange Functional 0.72 non-local 16045 VWN V Correlation Functional 1.00 local 16046 Perdew 1991 Correlation Functional 0.81 non-local 16047 16048 TDDFT Information 16049 ----------------- 16050 Calculation type : Tamm-Dancoff TDDFT 16051 Wavefunction type : Restricted singlets & triplets 16052 No. of electrons : 54 16053 Alpha electrons : 27 16054 Beta electrons : 27 16055 No. of roots : 1 16056 Max subspacesize : 4200 16057 Max iterations : 100 16058 Target root : 1 16059 Target symmetry : none 16060 Symmetry restriction : off 16061 Algorithm : Optimal 16062 Davidson threshold : 0.10D-03 16063 16064 Memory Information 16065 ------------------ 16066 Available GA space size is 26212879 doubles 16067 Available MA space size is 26208370 doubles 16068 Length of a trial vector is 324 16069 Algorithm : Incore multiple tensor contraction 16070 Estimated peak GA usage is 4099455 doubles 16071 Estimated peak MA usage is 600 doubles 16072 16073 1 smallest eigenvalue differences (eV) 16074-------------------------------------------------------- 16075 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 16076-------------------------------------------------------- 16077 1 1 27 28 b2u -0.344 0.175 14.134 16078-------------------------------------------------------- 16079 16080 Entering Davidson iterations 16081 Restricted singlet excited states 16082 16083 Iter NTrls NConv DeltaV DeltaE Time 16084 ---- ------ ------ --------- --------- --------- 16085 1 1 0 0.16E-01 0.10+100 6.7 16086 2 2 0 0.75E-02 0.25E-03 6.7 16087 3 3 1 0.86E-04 0.81E-05 6.7 16088 ---- ------ ------ --------- --------- --------- 16089 Convergence criterion met 16090 16091 Ground state ag -7234.156328102712 a.u. 16092 16093 ---------------------------------------------------------------------------- 16094 Root 1 singlet b2u 0.472760833 a.u. 12.8645 eV 16095 ---------------------------------------------------------------------------- 16096 Transition Moments X 0.00000 Y 1.03320 Z 0.00000 16097 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 16098 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 16099 Dipole Oscillator Strength 0.33645 16100 16101 Occ. 27 b2u --- Virt. 28 ag -0.99968 16102 16103 Target root = 1 16104 Target symmetry = none 16105 Ground state energy = -7234.156328102712 16106 Excitation energy = 0.472760833389 16107 Excited state energy = -7233.683567269323 16108 16109 16110 1 smallest eigenvalue differences (eV) 16111-------------------------------------------------------- 16112 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 16113-------------------------------------------------------- 16114 1 1 27 28 b2u -0.344 0.175 14.134 16115-------------------------------------------------------- 16116 16117 Entering Davidson iterations 16118 Restricted triplet excited states 16119 16120 Iter NTrls NConv DeltaV DeltaE Time 16121 ---- ------ ------ --------- --------- --------- 16122 1 1 0 0.24E-01 0.10+100 6.7 16123 2 2 0 0.37E-02 0.12E-02 6.7 16124 3 3 0 0.12E-02 0.10E-03 6.7 16125 4 4 1 0.58E-04 0.93E-06 6.7 16126 ---- ------ ------ --------- --------- --------- 16127 Convergence criterion met 16128 16129 Ground state ag -7234.156328102712 a.u. 16130 16131 ---------------------------------------------------------------------------- 16132 Root 1 triplet b2u 0.452376560 a.u. 12.3098 eV 16133 ---------------------------------------------------------------------------- 16134 Transition Moments Spin forbidden 16135 Oscillator Strength Spin forbidden 16136 16137 Occ. 27 b2u --- Virt. 28 ag 0.99676 16138 16139 Target root = 1 16140 Target symmetry = none 16141 Ground state energy = -7234.156328102712 16142 Excitation energy = 0.452376559551 16143 Excited state energy = -7233.703951543162 16144 16145 16146 Task times cpu: 60.0s wall: 60.6s 16147 16148 16149 NWChem Input Module 16150 ------------------- 16151 16152 16153 16154 NWChem DFT Module 16155 ----------------- 16156 16157 16158 16159 16160 Summary of "ao basis" -> "ao basis" (cartesian) 16161 ------------------------------------------------------------------------------ 16162 Tag Description Shells Functions and Types 16163 ---------------- ------------------------------ ------ --------------------- 16164 Xe user specified 14 39 6s5p3d 16165 16166 16167 Symmetry analysis of basis 16168 -------------------------- 16169 16170 ag 15 16171 au 0 16172 b1g 3 16173 b1u 5 16174 b2g 3 16175 b2u 5 16176 b3g 3 16177 b3u 5 16178 16179 Caching 1-el integrals 16180 16181 General Information 16182 ------------------- 16183 SCF calculation type: DFT 16184 Wavefunction type: closed shell. 16185 No. of atoms : 5 16186 No. of electrons : 54 16187 Alpha electrons : 27 16188 Beta electrons : 27 16189 Charge : 0 16190 Spin multiplicity: 1 16191 Use of symmetry is: off; symmetry adaption is: on 16192 Maximum number of iterations: 30 16193 AO basis - number of functions: 39 16194 number of shells: 14 16195 Convergence on energy requested: 1.00D-06 16196 Convergence on density requested: 1.00D-05 16197 Convergence on gradient requested: 5.00D-04 16198 16199 XC Information 16200 -------------- 16201 B3LYP Method XC Potential 16202 Hartree-Fock (Exact) Exchange 0.530 16203 Becke 1988 Exchange Functional 0.470 16204 Lee-Yang-Parr Correlation Functional 0.730 16205 16206 Grid Information 16207 ---------------- 16208 Grid used for XC integration: medium 16209 Radial quadrature: Mura-Knowles 16210 Angular quadrature: Lebedev. 16211 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 16212 --- ---------- --------- --------- --------- 16213 bq 0.00 0 0.0 0 16214 Xe 1.40 123 6.0 590 16215 Grid pruning is: on 16216 Number of quadrature shells: 123 16217 Spatial weights used: Erf1 16218 16219 Convergence Information 16220 ----------------------- 16221 Convergence aids based upon iterative change in 16222 total energy or number of iterations. 16223 Levelshifting, if invoked, occurs when the 16224 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 16225 DIIS, if invoked, will attempt to extrapolate 16226 using up to (NFOCK): 10 stored Fock matrices. 16227 16228 Damping( 0%) Levelshifting(0.5) DIIS 16229 --------------- ------------------- --------------- 16230 dE on: start ASAP start 16231 dE off: 2 iters 30 iters 30 iters 16232 16233 16234 Screening Tolerance Information 16235 ------------------------------- 16236 Density screening/tol_rho: 1.00D-10 16237 AO Gaussian exp screening on grid/accAOfunc: 14 16238 CD Gaussian exp screening on grid/accCDfunc: 20 16239 XC Gaussian exp screening on grid/accXCfunc: 20 16240 Schwarz screening/accCoul: 1.00D-08 16241 16242 16243 Superposition of Atomic Density Guess 16244 ------------------------------------- 16245 16246 Sum of atomic energies: -7231.25406038 16247 16248 Non-variational initial energy 16249 ------------------------------ 16250 16251 Total energy = -7231.254059 16252 1-e energy = -9930.471514 16253 2-e energy = 2699.217456 16254 HOMO = -0.458175 16255 LUMO = 0.296206 16256 16257 16258 Symmetry analysis of molecular orbitals - initial 16259 ------------------------------------------------- 16260 16261 Numbering of irreducible representations: 16262 16263 1 ag 2 au 3 b1g 4 b1u 5 b2g 16264 6 b2u 7 b3g 8 b3u 16265 16266 Orbital symmetries: 16267 16268 1 ag 2 ag 3 b1u 4 b3u 5 b2u 16269 6 ag 7 b1u 8 b3u 9 b2u 10 ag 16270 11 b2g 12 b3g 13 b1g 14 ag 15 ag 16271 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 16272 21 b3g 22 b1g 23 ag 24 ag 25 b1u 16273 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 16274 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 16275 36 ag 37 ag 16276 16277 Time after variat. SCF: 1696.5 16278 Time prior to 1st pass: 1696.5 16279 16280 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 16281 Record size in doubles = 12289 No. of grid_pts per rec = 3070 16282 Max. records in memory = 27 Max. recs in file = ********* 16283 16284 16285 !! scf_movecs_sym_adapt: 17 vectors were symmetry contaminated 16286 16287 Symmetry fudging 16288 16289 Memory utilization after 1st SCF pass: 16290 Heap Space remaining (MW): 12.77 12769388 16291 Stack Space remaining (MW): 13.11 13106872 16292 16293 convergence iter energy DeltaE RMS-Dens Diis-err time 16294 ---------------- ----- ----------------- --------- --------- --------- ------ 16295 d= 0,ls=0.0,diis 1 -7233.2744278545 -7.23D+03 6.40D-03 8.22D-01 1698.7 16296 16297 !! scf_movecs_sym_adapt: 17 vectors were symmetry contaminated 16298 16299 Symmetry fudging 16300 d= 0,ls=0.0,diis 2 -7233.2760278334 -1.60D-03 1.08D-03 2.58D-04 1700.8 16301 16302 !! scf_movecs_sym_adapt: 17 vectors were symmetry contaminated 16303 16304 Symmetry fudging 16305 d= 0,ls=0.0,diis 3 -7233.2760642040 -3.64D-05 3.40D-04 4.78D-05 1703.0 16306 16307 !! scf_movecs_sym_adapt: 17 vectors were symmetry contaminated 16308 16309 Symmetry fudging 16310 d= 0,ls=0.0,diis 4 -7233.2760697276 -5.52D-06 2.28D-05 1.08D-07 1705.1 16311 16312 !! scf_movecs_sym_adapt: 17 vectors were symmetry contaminated 16313 16314 Symmetry fudging 16315 d= 0,ls=0.0,diis 5 -7233.2760697492 -2.15D-08 2.45D-06 6.67D-10 1707.3 16316 16317 16318 Total DFT energy = -7233.276069749161 16319 One electron energy = -9931.263516062281 16320 Coulomb energy = 2878.868286812374 16321 Exchange-Corr. energy = -180.880840499254 16322 Nuclear repulsion energy = 0.000000000000 16323 16324 Numeric. integr. density = 54.000000164947 16325 16326 Total iterative time = 10.8s 16327 16328 16329 16330 Occupations of the irreducible representations 16331 ---------------------------------------------- 16332 16333 irrep alpha beta 16334 -------- -------- -------- 16335 ag 9.0 9.0 16336 au 0.0 0.0 16337 b1g 2.0 2.0 16338 b1u 4.0 4.0 16339 b2g 2.0 2.0 16340 b2u 4.0 4.0 16341 b3g 2.0 2.0 16342 b3u 4.0 4.0 16343 16344 16345 DFT Final Molecular Orbital Analysis 16346 ------------------------------------ 16347 16348 Vector 17 Occ=2.000000D+00 E=-5.585271D+00 Symmetry=b3u 16349 MO Center= -1.4D-12, 7.3D-24, -8.5D-24, r^2= 1.9D-01 16350 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16351 ----- ------------ --------------- ----- ------------ --------------- 16352 13 1.189583 5 Xe px 10 0.730581 5 Xe px 16353 7 -0.214125 5 Xe px 16354 16355 Vector 18 Occ=2.000000D+00 E=-5.585269D+00 Symmetry=b2u 16356 MO Center= -6.5D-24, 1.2D-12, -6.7D-24, r^2= 1.9D-01 16357 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16358 ----- ------------ --------------- ----- ------------ --------------- 16359 14 1.189583 5 Xe py 11 0.730581 5 Xe py 16360 8 -0.214125 5 Xe py 16361 16362 Vector 19 Occ=2.000000D+00 E=-2.559882D+00 Symmetry=ag 16363 MO Center= -9.7D-30, 9.5D-29, 4.3D-28, r^2= 2.5D-01 16364 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16365 ----- ------------ --------------- ----- ------------ --------------- 16366 33 1.041173 5 Xe dzz 28 -0.762194 5 Xe dxx 16367 27 -0.415780 5 Xe dzz 22 0.304373 5 Xe dxx 16368 31 -0.278979 5 Xe dyy 16369 16370 Vector 20 Occ=2.000000D+00 E=-2.559882D+00 Symmetry=b2g 16371 MO Center= -5.8D-24, -7.6D-36, -5.5D-24, r^2= 2.5D-01 16372 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16373 ----- ------------ --------------- ----- ------------ --------------- 16374 30 1.866981 5 Xe dxz 24 -0.745558 5 Xe dxz 16375 16376 Vector 21 Occ=2.000000D+00 E=-2.559880D+00 Symmetry=b3g 16377 MO Center= 6.7D-36, 5.2D-24, -4.6D-24, r^2= 2.5D-01 16378 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16379 ----- ------------ --------------- ----- ------------ --------------- 16380 32 1.866982 5 Xe dyz 26 -0.745558 5 Xe dyz 16381 16382 Vector 22 Occ=2.000000D+00 E=-2.559879D+00 Symmetry=b1g 16383 MO Center= -4.4D-24, 4.7D-24, 6.2D-36, r^2= 2.5D-01 16384 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16385 ----- ------------ --------------- ----- ------------ --------------- 16386 29 1.866982 5 Xe dxy 23 -0.745558 5 Xe dxy 16387 16388 Vector 23 Occ=2.000000D+00 E=-2.559879D+00 Symmetry=ag 16389 MO Center= -1.2D-28, -3.7D-29, 5.5D-30, r^2= 2.5D-01 16390 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16391 ----- ------------ --------------- ----- ------------ --------------- 16392 31 1.041174 5 Xe dyy 28 -0.762190 5 Xe dxx 16393 25 -0.415781 5 Xe dyy 22 0.304372 5 Xe dxx 16394 33 -0.278985 5 Xe dzz 16395 16396 Vector 24 Occ=2.000000D+00 E=-8.202338D-01 Symmetry=ag 16397 MO Center= -1.9D-11, 1.8D-11, -1.8D-11, r^2= 1.2D+00 16398 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16399 ----- ------------ --------------- ----- ------------ --------------- 16400 5 0.695235 5 Xe s 4 0.568419 5 Xe s 16401 6 -0.475758 5 Xe s 3 -0.280513 5 Xe s 16402 16403 Vector 25 Occ=2.000000D+00 E=-3.899793D-01 Symmetry=b1u 16404 MO Center= -2.0D-22, 1.7D-22, 1.8D-11, r^2= 1.8D+00 16405 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16406 ----- ------------ --------------- ----- ------------ --------------- 16407 18 0.937583 5 Xe pz 15 0.558201 5 Xe pz 16408 12 0.251548 5 Xe pz 21 0.242071 5 Xe pz 16409 16410 Vector 26 Occ=2.000000D+00 E=-3.899691D-01 Symmetry=b3u 16411 MO Center= 1.9D-11, 1.7D-22, -2.1D-22, r^2= 1.8D+00 16412 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16413 ----- ------------ --------------- ----- ------------ --------------- 16414 16 0.937605 5 Xe px 13 0.558209 5 Xe px 16415 10 0.251552 5 Xe px 19 0.242047 5 Xe px 16416 16417 Vector 27 Occ=2.000000D+00 E=-3.899589D-01 Symmetry=b2u 16418 MO Center= -1.7D-22, -1.8D-11, -1.7D-22, r^2= 1.8D+00 16419 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16420 ----- ------------ --------------- ----- ------------ --------------- 16421 17 0.937626 5 Xe py 14 0.558218 5 Xe py 16422 11 0.251556 5 Xe py 20 0.242024 5 Xe py 16423 16424 Vector 28 Occ=0.000000D+00 E= 2.195071D-01 Symmetry=ag 16425 MO Center= -2.1D-27, -1.1D-26, 2.3D-27, r^2= 4.2D+00 16426 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16427 ----- ------------ --------------- ----- ------------ --------------- 16428 6 5.063928 5 Xe s 5 1.724184 5 Xe s 16429 34 -1.285382 5 Xe dxx 37 -1.285448 5 Xe dyy 16430 39 -1.285317 5 Xe dzz 4 0.755168 5 Xe s 16431 28 0.687284 5 Xe dxx 31 0.687261 5 Xe dyy 16432 33 0.687306 5 Xe dzz 3 -0.388207 5 Xe s 16433 16434 Vector 29 Occ=0.000000D+00 E= 2.592832D-01 Symmetry=b1u 16435 MO Center= 2.0D-11, -2.2D-11, 2.4D-11, r^2= 5.0D+00 16436 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16437 ----- ------------ --------------- ----- ------------ --------------- 16438 21 -1.338305 5 Xe pz 18 1.220138 5 Xe pz 16439 15 0.492249 5 Xe pz 12 0.210271 5 Xe pz 16440 16441 Vector 30 Occ=0.000000D+00 E= 2.593141D-01 Symmetry=b3u 16442 MO Center= 9.3D-14, -1.1D-19, 1.6D-19, r^2= 5.0D+00 16443 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16444 ----- ------------ --------------- ----- ------------ --------------- 16445 19 -1.338309 5 Xe px 16 1.220121 5 Xe px 16446 13 0.492239 5 Xe px 10 0.210266 5 Xe px 16447 16448 Vector 31 Occ=0.000000D+00 E= 2.593450D-01 Symmetry=b2u 16449 MO Center= -8.4D-20, -1.0D-13, -1.3D-19, r^2= 5.0D+00 16450 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16451 ----- ------------ --------------- ----- ------------ --------------- 16452 20 -1.338314 5 Xe py 17 1.220104 5 Xe py 16453 14 0.492229 5 Xe py 11 0.210262 5 Xe py 16454 16455 Vector 32 Occ=0.000000D+00 E= 3.771486D-01 Symmetry=ag 16456 MO Center= 1.4D-27, 1.0D-27, -1.4D-11, r^2= 1.9D+00 16457 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16458 ----- ------------ --------------- ----- ------------ --------------- 16459 39 1.013803 5 Xe dzz 34 -0.742054 5 Xe dxx 16460 33 0.345296 5 Xe dzz 37 -0.271516 5 Xe dyy 16461 28 -0.252862 5 Xe dxx 16462 16463 Vector 33 Occ=0.000000D+00 E= 3.771501D-01 Symmetry=b2g 16464 MO Center= -2.0D-11, -1.2D-31, -4.6D-23, r^2= 1.9D+00 16465 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16466 ----- ------------ --------------- ----- ------------ --------------- 16467 36 1.817780 5 Xe dxz 30 0.619253 5 Xe dxz 16468 24 -0.219993 5 Xe dxz 16469 16470 Vector 34 Occ=0.000000D+00 E= 3.771581D-01 Symmetry=b3g 16471 MO Center= 5.6D-39, 2.2D-11, -4.1D-23, r^2= 1.9D+00 16472 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16473 ----- ------------ --------------- ----- ------------ --------------- 16474 38 1.817780 5 Xe dyz 32 0.619252 5 Xe dyz 16475 26 -0.219993 5 Xe dyz 16476 16477 Vector 35 Occ=0.000000D+00 E= 3.771661D-01 Symmetry=b1g 16478 MO Center= 3.6D-35, 1.3D-34, -2.7D-23, r^2= 1.9D+00 16479 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16480 ----- ------------ --------------- ----- ------------ --------------- 16481 35 1.817780 5 Xe dxy 29 0.619252 5 Xe dxy 16482 23 -0.219993 5 Xe dxy 16483 16484 Vector 36 Occ=0.000000D+00 E= 3.771676D-01 Symmetry=ag 16485 MO Center= -5.4D-27, -3.2D-27, -1.7D-12, r^2= 1.9D+00 16486 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16487 ----- ------------ --------------- ----- ------------ --------------- 16488 37 1.013666 5 Xe dyy 34 -0.742157 5 Xe dxx 16489 31 0.345390 5 Xe dyy 39 -0.271743 5 Xe dzz 16490 28 -0.252756 5 Xe dxx 16491 16492 Vector 37 Occ=0.000000D+00 E= 1.259546D+00 Symmetry=ag 16493 MO Center= -3.4D-26, 1.1D-26, -3.8D-12, r^2= 2.7D+00 16494 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16495 ----- ------------ --------------- ----- ------------ --------------- 16496 6 5.762841 5 Xe s 34 -2.748842 5 Xe dxx 16497 37 -2.748848 5 Xe dyy 39 -2.748837 5 Xe dzz 16498 28 1.592814 5 Xe dxx 31 1.592811 5 Xe dyy 16499 33 1.592816 5 Xe dzz 5 -1.464938 5 Xe s 16500 4 1.422945 5 Xe s 2 -0.150223 5 Xe s 16501 16502 16503 center of mass 16504 -------------- 16505 x = 0.00000000 y = 0.00000000 z = 0.00000000 16506 16507 moments of inertia (a.u.) 16508 ------------------ 16509 0.000000000000 0.000000000000 0.000000000000 16510 0.000000000000 0.000000000000 0.000000000000 16511 0.000000000000 0.000000000000 0.000000000000 16512 16513 Multipole analysis of the density 16514 --------------------------------- 16515 16516 L x y z total alpha beta nuclear 16517 - - - - ----- ----- ---- ------- 16518 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 16519 16520 1 1 0 0 0.000000 0.000000 0.000000 0.000000 16521 1 0 1 0 0.000000 0.000000 0.000000 0.000000 16522 1 0 0 1 0.000000 0.000000 0.000000 0.000000 16523 16524 2 2 0 0 -20.830595 -10.415298 -10.415298 0.000000 16525 2 1 1 0 0.000000 0.000000 0.000000 0.000000 16526 2 1 0 1 0.000000 0.000000 0.000000 0.000000 16527 2 0 2 0 -20.830395 -10.415198 -10.415198 0.000000 16528 2 0 1 1 0.000000 0.000000 0.000000 0.000000 16529 2 0 0 2 -20.830795 -10.415398 -10.415398 0.000000 16530 16531 NWChem TDDFT Module 16532 ------------------- 16533 16534 16535 General Information 16536 ------------------- 16537 No. of orbitals : 78 16538 Alpha orbitals : 39 16539 Beta orbitals : 39 16540 Alpha frozen cores : 0 16541 Beta frozen cores : 0 16542 Alpha frozen virtuals : 0 16543 Beta frozen virtuals : 0 16544 Spin multiplicity : 1 16545 Number of AO functions : 39 16546 Use of symmetry is : off 16547 Symmetry adaption is : on 16548 Schwarz screening : 0.10D-07 16549 16550 XC Information 16551 -------------- 16552 B3LYP Method XC Potential 16553 Hartree-Fock (Exact) Exchange 0.53 16554 Becke 1988 Exchange Functional 0.47 16555 Lee-Yang-Parr Correlation Functional 0.73 16556 16557 TDDFT Information 16558 ----------------- 16559 Calculation type : Tamm-Dancoff TDDFT 16560 Wavefunction type : Restricted singlets & triplets 16561 No. of electrons : 54 16562 Alpha electrons : 27 16563 Beta electrons : 27 16564 No. of roots : 1 16565 Max subspacesize : 4200 16566 Max iterations : 100 16567 Target root : 1 16568 Target symmetry : none 16569 Symmetry restriction : off 16570 Algorithm : Optimal 16571 Davidson threshold : 0.10D-03 16572 16573 Memory Information 16574 ------------------ 16575 Available GA space size is 26212879 doubles 16576 Available MA space size is 26208370 doubles 16577 Length of a trial vector is 324 16578 Algorithm : Incore multiple tensor contraction 16579 Estimated peak GA usage is 4099455 doubles 16580 Estimated peak MA usage is 600 doubles 16581 16582 1 smallest eigenvalue differences (eV) 16583-------------------------------------------------------- 16584 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 16585-------------------------------------------------------- 16586 1 1 27 28 b2u -0.390 0.220 16.584 16587-------------------------------------------------------- 16588 16589 Entering Davidson iterations 16590 Restricted singlet excited states 16591 16592 Iter NTrls NConv DeltaV DeltaE Time 16593 ---- ------ ------ --------- --------- --------- 16594 1 1 0 0.28E-01 0.10+100 6.5 16595 2 2 0 0.64E-02 0.77E-03 6.5 16596 3 3 0 0.64E-03 0.41E-04 6.5 16597 4 4 1 0.10E-03 0.18E-06 6.5 16598 ---- ------ ------ --------- --------- --------- 16599 Convergence criterion met 16600 16601 Ground state ag -7233.276069749161 a.u. 16602 16603 ---------------------------------------------------------------------------- 16604 Root 1 singlet b2u 0.481927765 a.u. 13.1139 eV 16605 ---------------------------------------------------------------------------- 16606 Transition Moments X 0.00000 Y -1.04304 Z 0.00000 16607 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 16608 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 16609 Dipole Oscillator Strength 0.34953 16610 16611 Occ. 27 b2u --- Virt. 28 ag 0.99935 16612 16613 Target root = 1 16614 Target symmetry = none 16615 Ground state energy = -7233.276069749161 16616 Excitation energy = 0.481927765021 16617 Excited state energy = -7232.794141984141 16618 16619 16620 1 smallest eigenvalue differences (eV) 16621-------------------------------------------------------- 16622 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 16623-------------------------------------------------------- 16624 1 1 27 28 b2u -0.390 0.220 16.584 16625-------------------------------------------------------- 16626 16627 Entering Davidson iterations 16628 Restricted triplet excited states 16629 16630 Iter NTrls NConv DeltaV DeltaE Time 16631 ---- ------ ------ --------- --------- --------- 16632 1 1 0 0.46E-01 0.10+100 6.5 16633 2 2 0 0.41E-02 0.30E-02 6.5 16634 3 3 0 0.36E-02 0.57E-04 6.5 16635 4 4 0 0.10E-02 0.22E-04 6.5 16636 5 5 1 0.19E-04 0.23E-06 6.5 16637 ---- ------ ------ --------- --------- --------- 16638 Convergence criterion met 16639 16640 Ground state ag -7233.276069749161 a.u. 16641 16642 ---------------------------------------------------------------------------- 16643 Root 1 triplet b2u 0.457168966 a.u. 12.4402 eV 16644 ---------------------------------------------------------------------------- 16645 Transition Moments Spin forbidden 16646 Oscillator Strength Spin forbidden 16647 16648 Occ. 24 ag --- Virt. 31 b2u -0.05881 16649 Occ. 27 b2u --- Virt. 28 ag -0.99655 16650 16651 Target root = 1 16652 Target symmetry = none 16653 Ground state energy = -7233.276069749161 16654 Excitation energy = 0.457168965509 16655 Excited state energy = -7232.818900783652 16656 16657 16658 Task times cpu: 71.3s wall: 72.7s 16659 16660 16661 NWChem Input Module 16662 ------------------- 16663 16664 16665 16666 NWChem DFT Module 16667 ----------------- 16668 16669 16670 16671 16672 Summary of "ao basis" -> "ao basis" (cartesian) 16673 ------------------------------------------------------------------------------ 16674 Tag Description Shells Functions and Types 16675 ---------------- ------------------------------ ------ --------------------- 16676 Xe user specified 14 39 6s5p3d 16677 16678 16679 Symmetry analysis of basis 16680 -------------------------- 16681 16682 ag 15 16683 au 0 16684 b1g 3 16685 b1u 5 16686 b2g 3 16687 b2u 5 16688 b3g 3 16689 b3u 5 16690 16691 Caching 1-el integrals 16692 16693 General Information 16694 ------------------- 16695 SCF calculation type: DFT 16696 Wavefunction type: closed shell. 16697 No. of atoms : 5 16698 No. of electrons : 54 16699 Alpha electrons : 27 16700 Beta electrons : 27 16701 Charge : 0 16702 Spin multiplicity: 1 16703 Use of symmetry is: off; symmetry adaption is: on 16704 Maximum number of iterations: 30 16705 AO basis - number of functions: 39 16706 number of shells: 14 16707 Convergence on energy requested: 1.00D-06 16708 Convergence on density requested: 1.00D-05 16709 Convergence on gradient requested: 5.00D-04 16710 16711 XC Information 16712 -------------- 16713 B3LYP Method XC Potential 16714 Hartree-Fock (Exact) Exchange 0.200 16715 Slater Exchange Functional 0.800 local 16716 Becke 1988 Exchange Functional 0.720 non-local 16717 Lee-Yang-Parr Correlation Functional 0.810 16718 VWN I RPA Correlation Functional 0.190 local 16719 16720 Grid Information 16721 ---------------- 16722 Grid used for XC integration: medium 16723 Radial quadrature: Mura-Knowles 16724 Angular quadrature: Lebedev. 16725 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 16726 --- ---------- --------- --------- --------- 16727 bq 0.00 0 0.0 0 16728 Xe 1.40 123 6.0 590 16729 Grid pruning is: on 16730 Number of quadrature shells: 123 16731 Spatial weights used: Erf1 16732 16733 Convergence Information 16734 ----------------------- 16735 Convergence aids based upon iterative change in 16736 total energy or number of iterations. 16737 Levelshifting, if invoked, occurs when the 16738 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 16739 DIIS, if invoked, will attempt to extrapolate 16740 using up to (NFOCK): 10 stored Fock matrices. 16741 16742 Damping( 0%) Levelshifting(0.5) DIIS 16743 --------------- ------------------- --------------- 16744 dE on: start ASAP start 16745 dE off: 2 iters 30 iters 30 iters 16746 16747 16748 Screening Tolerance Information 16749 ------------------------------- 16750 Density screening/tol_rho: 1.00D-10 16751 AO Gaussian exp screening on grid/accAOfunc: 14 16752 CD Gaussian exp screening on grid/accCDfunc: 20 16753 XC Gaussian exp screening on grid/accXCfunc: 20 16754 Schwarz screening/accCoul: 1.00D-08 16755 16756 16757 Superposition of Atomic Density Guess 16758 ------------------------------------- 16759 16760 Sum of atomic energies: -7231.25406038 16761 16762 Non-variational initial energy 16763 ------------------------------ 16764 16765 Total energy = -7231.254059 16766 1-e energy = -9930.471514 16767 2-e energy = 2699.217456 16768 HOMO = -0.458175 16769 LUMO = 0.296206 16770 16771 16772 Symmetry analysis of molecular orbitals - initial 16773 ------------------------------------------------- 16774 16775 Numbering of irreducible representations: 16776 16777 1 ag 2 au 3 b1g 4 b1u 5 b2g 16778 6 b2u 7 b3g 8 b3u 16779 16780 Orbital symmetries: 16781 16782 1 ag 2 ag 3 b1u 4 b3u 5 b2u 16783 6 ag 7 b1u 8 b3u 9 b2u 10 ag 16784 11 b2g 12 b3g 13 b1g 14 ag 15 ag 16785 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 16786 21 b3g 22 b1g 23 ag 24 ag 25 b1u 16787 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 16788 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 16789 36 ag 37 ag 16790 16791 Time after variat. SCF: 1767.8 16792 Time prior to 1st pass: 1767.8 16793 16794 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 16795 Record size in doubles = 12289 No. of grid_pts per rec = 3070 16796 Max. records in memory = 27 Max. recs in file = ********* 16797 16798 16799 !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated 16800 16801 Symmetry fudging 16802 16803 Memory utilization after 1st SCF pass: 16804 Heap Space remaining (MW): 12.77 12769388 16805 Stack Space remaining (MW): 13.11 13106872 16806 16807 convergence iter energy DeltaE RMS-Dens Diis-err time 16808 ---------------- ----- ----------------- --------- --------- --------- ------ 16809 d= 0,ls=0.0,diis 1 -7234.0271246288 -7.23D+03 1.20D-02 2.80D+00 1770.0 16810 16811 !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated 16812 16813 Symmetry fudging 16814 d= 0,ls=0.0,diis 2 -7234.0318845751 -4.76D-03 3.13D-03 1.44D-03 1772.2 16815 16816 !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated 16817 16818 Symmetry fudging 16819 d= 0,ls=0.0,diis 3 -7234.0320237055 -1.39D-04 1.24D-03 5.52D-04 1774.3 16820 16821 !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated 16822 16823 Symmetry fudging 16824 d= 0,ls=0.0,diis 4 -7234.0321059825 -8.23D-05 2.00D-05 9.96D-08 1776.5 16825 16826 !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated 16827 16828 Symmetry fudging 16829 d= 0,ls=0.0,diis 5 -7234.0321059951 -1.26D-08 2.82D-06 1.49D-09 1778.7 16830 16831 16832 Total DFT energy = -7234.032105995062 16833 One electron energy = -9931.442824097658 16834 Coulomb energy = 2879.037340424258 16835 Exchange-Corr. energy = -181.626622321663 16836 Nuclear repulsion energy = 0.000000000000 16837 16838 Numeric. integr. density = 54.000000164962 16839 16840 Total iterative time = 10.9s 16841 16842 16843 16844 Occupations of the irreducible representations 16845 ---------------------------------------------- 16846 16847 irrep alpha beta 16848 -------- -------- -------- 16849 ag 9.0 9.0 16850 au 0.0 0.0 16851 b1g 2.0 2.0 16852 b1u 4.0 4.0 16853 b2g 2.0 2.0 16854 b2u 4.0 4.0 16855 b3g 2.0 2.0 16856 b3u 4.0 4.0 16857 16858 16859 DFT Final Molecular Orbital Analysis 16860 ------------------------------------ 16861 16862 Vector 17 Occ=2.000000D+00 E=-5.280385D+00 Symmetry=b3u 16863 MO Center= 5.1D-15, 5.6D-26, -6.6D-26, r^2= 1.9D-01 16864 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16865 ----- ------------ --------------- ----- ------------ --------------- 16866 13 1.188852 5 Xe px 10 0.731593 5 Xe px 16867 7 -0.214595 5 Xe px 16868 16869 Vector 18 Occ=2.000000D+00 E=-5.280383D+00 Symmetry=b2u 16870 MO Center= -5.0D-26, -4.6D-15, -5.0D-26, r^2= 1.9D-01 16871 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16872 ----- ------------ --------------- ----- ------------ --------------- 16873 14 1.188852 5 Xe py 11 0.731593 5 Xe py 16874 8 -0.214595 5 Xe py 16875 16876 Vector 19 Occ=2.000000D+00 E=-2.401444D+00 Symmetry=ag 16877 MO Center= -6.9D-30, 1.0D-30, 1.4D-29, r^2= 2.5D-01 16878 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16879 ----- ------------ --------------- ----- ------------ --------------- 16880 33 1.040880 5 Xe dzz 28 -0.761977 5 Xe dxx 16881 27 -0.416818 5 Xe dzz 22 0.305132 5 Xe dxx 16882 31 -0.278903 5 Xe dyy 16883 16884 Vector 20 Occ=2.000000D+00 E=-2.401443D+00 Symmetry=b2g 16885 MO Center= -8.4D-26, -1.1D-39, -8.2D-26, r^2= 2.5D-01 16886 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16887 ----- ------------ --------------- ----- ------------ --------------- 16888 30 1.866455 5 Xe dxz 24 -0.747417 5 Xe dxz 16889 16890 Vector 21 Occ=2.000000D+00 E=-2.401442D+00 Symmetry=b3g 16891 MO Center= 8.8D-40, 7.2D-26, -6.3D-26, r^2= 2.5D-01 16892 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16893 ----- ------------ --------------- ----- ------------ --------------- 16894 32 1.866455 5 Xe dyz 26 -0.747417 5 Xe dyz 16895 16896 Vector 22 Occ=2.000000D+00 E=-2.401440D+00 Symmetry=b1g 16897 MO Center= -6.3D-26, 7.0D-26, 9.0D-40, r^2= 2.5D-01 16898 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16899 ----- ------------ --------------- ----- ------------ --------------- 16900 29 1.866455 5 Xe dxy 23 -0.747417 5 Xe dxy 16901 16902 Vector 23 Occ=2.000000D+00 E=-2.401440D+00 Symmetry=ag 16903 MO Center= 3.9D-30, 1.3D-31, -5.8D-31, r^2= 2.5D-01 16904 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16905 ----- ------------ --------------- ----- ------------ --------------- 16906 31 1.040880 5 Xe dyy 28 -0.761977 5 Xe dxx 16907 25 -0.416818 5 Xe dyy 22 0.305132 5 Xe dxx 16908 33 -0.278903 5 Xe dzz 16909 16910 Vector 24 Occ=2.000000D+00 E=-7.295370D-01 Symmetry=ag 16911 MO Center= -4.2D-09, 4.3D-09, -4.2D-09, r^2= 1.2D+00 16912 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16913 ----- ------------ --------------- ----- ------------ --------------- 16914 5 0.699800 5 Xe s 4 0.609975 5 Xe s 16915 6 -0.457349 5 Xe s 3 -0.286194 5 Xe s 16916 16917 Vector 25 Occ=2.000000D+00 E=-3.413256D-01 Symmetry=b1u 16918 MO Center= -9.0D-18, 7.4D-18, 4.2D-09, r^2= 1.8D+00 16919 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16920 ----- ------------ --------------- ----- ------------ --------------- 16921 18 0.939054 5 Xe pz 15 0.559577 5 Xe pz 16922 12 0.252816 5 Xe pz 21 0.240456 5 Xe pz 16923 16924 Vector 26 Occ=2.000000D+00 E=-3.413150D-01 Symmetry=b3u 16925 MO Center= 4.2D-09, 7.3D-18, -8.9D-18, r^2= 1.8D+00 16926 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16927 ----- ------------ --------------- ----- ------------ --------------- 16928 16 0.939076 5 Xe px 13 0.559586 5 Xe px 16929 10 0.252820 5 Xe px 19 0.240432 5 Xe px 16930 16931 Vector 27 Occ=2.000000D+00 E=-3.413045D-01 Symmetry=b2u 16932 MO Center= -7.4D-18, -4.3D-09, -7.5D-18, r^2= 1.8D+00 16933 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16934 ----- ------------ --------------- ----- ------------ --------------- 16935 17 0.939098 5 Xe py 14 0.559595 5 Xe py 16936 11 0.252823 5 Xe py 20 0.240408 5 Xe py 16937 16938 Vector 28 Occ=0.000000D+00 E= 1.667400D-01 Symmetry=ag 16939 MO Center= 1.6D-25, -9.2D-25, 3.9D-24, r^2= 4.2D+00 16940 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16941 ----- ------------ --------------- ----- ------------ --------------- 16942 6 4.964945 5 Xe s 5 1.739656 5 Xe s 16943 34 -1.237182 5 Xe dxx 37 -1.237256 5 Xe dyy 16944 39 -1.237108 5 Xe dzz 4 0.738964 5 Xe s 16945 28 0.665699 5 Xe dxx 31 0.665673 5 Xe dyy 16946 33 0.665724 5 Xe dzz 3 -0.388574 5 Xe s 16947 16948 Vector 29 Occ=0.000000D+00 E= 2.064247D-01 Symmetry=b1u 16949 MO Center= -2.3D-19, 1.9D-19, 1.4D-11, r^2= 5.0D+00 16950 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16951 ----- ------------ --------------- ----- ------------ --------------- 16952 21 -1.338596 5 Xe pz 18 1.219006 5 Xe pz 16953 15 0.492296 5 Xe pz 12 0.210847 5 Xe pz 16954 16955 Vector 30 Occ=0.000000D+00 E= 2.064561D-01 Symmetry=b3u 16956 MO Center= 1.5D-11, 2.0D-19, -2.4D-19, r^2= 5.0D+00 16957 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16958 ----- ------------ --------------- ----- ------------ --------------- 16959 19 -1.338601 5 Xe px 16 1.218989 5 Xe px 16960 13 0.492285 5 Xe px 10 0.210842 5 Xe px 16961 16962 Vector 31 Occ=0.000000D+00 E= 2.064876D-01 Symmetry=b2u 16963 MO Center= -2.4D-19, -1.8D-11, -2.5D-19, r^2= 5.0D+00 16964 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16965 ----- ------------ --------------- ----- ------------ --------------- 16966 20 -1.338605 5 Xe py 17 1.218972 5 Xe py 16967 14 0.492275 5 Xe py 11 0.210838 5 Xe py 16968 16969 Vector 32 Occ=0.000000D+00 E= 3.064032D-01 Symmetry=ag 16970 MO Center= -7.6D-25, -1.2D-25, -1.3D-25, r^2= 1.9D+00 16971 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16972 ----- ------------ --------------- ----- ------------ --------------- 16973 39 1.013795 5 Xe dzz 34 -0.742051 5 Xe dxx 16974 33 0.346097 5 Xe dzz 37 -0.271491 5 Xe dyy 16975 28 -0.253458 5 Xe dxx 16976 16977 Vector 33 Occ=0.000000D+00 E= 3.064047D-01 Symmetry=b2g 16978 MO Center= -2.1D-33, 3.0D-36, 3.3D-33, r^2= 1.9D+00 16979 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16980 ----- ------------ --------------- ----- ------------ --------------- 16981 36 1.817761 5 Xe dxz 30 0.620696 5 Xe dxz 16982 24 -0.221116 5 Xe dxz 16983 16984 Vector 34 Occ=0.000000D+00 E= 3.064127D-01 Symmetry=b3g 16985 MO Center= -2.9D-37, -2.7D-33, 2.7D-33, r^2= 1.9D+00 16986 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16987 ----- ------------ --------------- ----- ------------ --------------- 16988 38 1.817761 5 Xe dyz 32 0.620696 5 Xe dyz 16989 26 -0.221116 5 Xe dyz 16990 16991 Vector 35 Occ=0.000000D+00 E= 3.064208D-01 Symmetry=b1g 16992 MO Center= -2.5D-33, -5.3D-34, 1.9D-36, r^2= 1.9D+00 16993 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16994 ----- ------------ --------------- ----- ------------ --------------- 16995 35 1.817761 5 Xe dxy 29 0.620695 5 Xe dxy 16996 23 -0.221116 5 Xe dxy 16997 16998 Vector 36 Occ=0.000000D+00 E= 3.064223D-01 Symmetry=ag 16999 MO Center= 3.6D-25, -1.0D-25, 7.7D-26, r^2= 1.9D+00 17000 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17001 ----- ------------ --------------- ----- ------------ --------------- 17002 37 1.013654 5 Xe dyy 34 -0.742144 5 Xe dxx 17003 31 0.346199 5 Xe dyy 39 -0.271762 5 Xe dzz 17004 28 -0.253338 5 Xe dxx 17005 17006 Vector 37 Occ=0.000000D+00 E= 1.165718D+00 Symmetry=ag 17007 MO Center= -2.0D-24, -6.6D-25, -8.0D-25, r^2= 2.8D+00 17008 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17009 ----- ------------ --------------- ----- ------------ --------------- 17010 6 5.820258 5 Xe s 34 -2.751177 5 Xe dxx 17011 37 -2.751183 5 Xe dyy 39 -2.751171 5 Xe dzz 17012 28 1.533633 5 Xe dxx 31 1.533631 5 Xe dyy 17013 33 1.533635 5 Xe dzz 5 -1.377453 5 Xe s 17014 4 1.308143 5 Xe s 2 -0.152529 5 Xe s 17015 17016 17017 center of mass 17018 -------------- 17019 x = 0.00000000 y = 0.00000000 z = 0.00000000 17020 17021 moments of inertia (a.u.) 17022 ------------------ 17023 0.000000000000 0.000000000000 0.000000000000 17024 0.000000000000 0.000000000000 0.000000000000 17025 0.000000000000 0.000000000000 0.000000000000 17026 17027 Multipole analysis of the density 17028 --------------------------------- 17029 17030 L x y z total alpha beta nuclear 17031 - - - - ----- ----- ---- ------- 17032 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 17033 17034 1 1 0 0 0.000000 0.000000 0.000000 0.000000 17035 1 0 1 0 0.000000 0.000000 0.000000 0.000000 17036 1 0 0 1 0.000000 0.000000 0.000000 0.000000 17037 17038 2 2 0 0 -20.770770 -10.385385 -10.385385 0.000000 17039 2 1 1 0 0.000000 0.000000 0.000000 0.000000 17040 2 1 0 1 0.000000 0.000000 0.000000 0.000000 17041 2 0 2 0 -20.770564 -10.385282 -10.385282 0.000000 17042 2 0 1 1 0.000000 0.000000 0.000000 0.000000 17043 2 0 0 2 -20.770975 -10.385488 -10.385488 0.000000 17044 17045 NWChem TDDFT Module 17046 ------------------- 17047 17048 17049 General Information 17050 ------------------- 17051 No. of orbitals : 78 17052 Alpha orbitals : 39 17053 Beta orbitals : 39 17054 Alpha frozen cores : 0 17055 Beta frozen cores : 0 17056 Alpha frozen virtuals : 0 17057 Beta frozen virtuals : 0 17058 Spin multiplicity : 1 17059 Number of AO functions : 39 17060 Use of symmetry is : off 17061 Symmetry adaption is : on 17062 Schwarz screening : 0.10D-07 17063 17064 XC Information 17065 -------------- 17066 B3LYP Method XC Potential 17067 Hartree-Fock (Exact) Exchange 0.20 17068 Slater Exchange Functional 0.80 local 17069 Becke 1988 Exchange Functional 0.72 non-local 17070 Lee-Yang-Parr Correlation Functional 0.81 17071 VWN I RPA Correlation Functional 0.19 local 17072 17073 TDDFT Information 17074 ----------------- 17075 Calculation type : Tamm-Dancoff TDDFT 17076 Wavefunction type : Restricted singlets & triplets 17077 No. of electrons : 54 17078 Alpha electrons : 27 17079 Beta electrons : 27 17080 No. of roots : 1 17081 Max subspacesize : 4200 17082 Max iterations : 100 17083 Target root : 1 17084 Target symmetry : none 17085 Symmetry restriction : off 17086 Algorithm : Optimal 17087 Davidson threshold : 0.10D-03 17088 17089 Memory Information 17090 ------------------ 17091 Available GA space size is 26212879 doubles 17092 Available MA space size is 26208370 doubles 17093 Length of a trial vector is 324 17094 Algorithm : Incore multiple tensor contraction 17095 Estimated peak GA usage is 4099455 doubles 17096 Estimated peak MA usage is 600 doubles 17097 17098 1 smallest eigenvalue differences (eV) 17099-------------------------------------------------------- 17100 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 17101-------------------------------------------------------- 17102 1 1 27 28 b2u -0.341 0.167 13.825 17103-------------------------------------------------------- 17104 17105 Entering Davidson iterations 17106 Restricted singlet excited states 17107 17108 Iter NTrls NConv DeltaV DeltaE Time 17109 ---- ------ ------ --------- --------- --------- 17110 1 1 0 0.16E-01 0.10+100 6.6 17111 2 2 0 0.75E-02 0.35E-03 6.6 17112 3 3 0 0.51E-03 0.20E-04 6.6 17113 4 4 1 0.70E-05 0.48E-07 6.6 17114 ---- ------ ------ --------- --------- --------- 17115 Convergence criterion met 17116 17117 Ground state ag -7234.032105995062 a.u. 17118 17119 ---------------------------------------------------------------------------- 17120 Root 1 singlet b2u 0.467094541 a.u. 12.7103 eV 17121 ---------------------------------------------------------------------------- 17122 Transition Moments X 0.00000 Y 1.03241 Z 0.00000 17123 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 17124 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 17125 Dipole Oscillator Strength 0.33191 17126 17127 Occ. 27 b2u --- Virt. 28 ag -0.99950 17128 17129 Target root = 1 17130 Target symmetry = none 17131 Ground state energy = -7234.032105995062 17132 Excitation energy = 0.467094540554 17133 Excited state energy = -7233.565011454509 17134 17135 17136 1 smallest eigenvalue differences (eV) 17137-------------------------------------------------------- 17138 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 17139-------------------------------------------------------- 17140 1 1 27 28 b2u -0.341 0.167 13.825 17141-------------------------------------------------------- 17142 17143 Entering Davidson iterations 17144 Restricted triplet excited states 17145 17146 Iter NTrls NConv DeltaV DeltaE Time 17147 ---- ------ ------ --------- --------- --------- 17148 1 1 0 0.23E-01 0.10+100 6.6 17149 2 2 0 0.20E-02 0.86E-03 6.6 17150 3 3 0 0.93E-03 0.26E-04 6.6 17151 4 4 1 0.50E-04 0.67E-06 6.5 17152 ---- ------ ------ --------- --------- --------- 17153 Convergence criterion met 17154 17155 Ground state ag -7234.032105995062 a.u. 17156 17157 ---------------------------------------------------------------------------- 17158 Root 1 triplet b2u 0.445544055 a.u. 12.1239 eV 17159 ---------------------------------------------------------------------------- 17160 Transition Moments Spin forbidden 17161 Oscillator Strength Spin forbidden 17162 17163 Occ. 27 b2u --- Virt. 28 ag -0.99869 17164 17165 Target root = 1 17166 Target symmetry = none 17167 Ground state energy = -7234.032105995062 17168 Excitation energy = 0.445544054934 17169 Excited state energy = -7233.586561940127 17170 17171 17172 Task times cpu: 65.4s wall: 65.5s 17173 17174 17175 NWChem Input Module 17176 ------------------- 17177 17178 17179 17180 NWChem DFT Module 17181 ----------------- 17182 17183 17184 17185 17186 Summary of "ao basis" -> "ao basis" (cartesian) 17187 ------------------------------------------------------------------------------ 17188 Tag Description Shells Functions and Types 17189 ---------------- ------------------------------ ------ --------------------- 17190 Xe user specified 14 39 6s5p3d 17191 17192 17193 Symmetry analysis of basis 17194 -------------------------- 17195 17196 ag 15 17197 au 0 17198 b1g 3 17199 b1u 5 17200 b2g 3 17201 b2u 5 17202 b3g 3 17203 b3u 5 17204 17205 Caching 1-el integrals 17206 17207 General Information 17208 ------------------- 17209 SCF calculation type: DFT 17210 Wavefunction type: closed shell. 17211 No. of atoms : 5 17212 No. of electrons : 54 17213 Alpha electrons : 27 17214 Beta electrons : 27 17215 Charge : 0 17216 Spin multiplicity: 1 17217 Use of symmetry is: off; symmetry adaption is: on 17218 Maximum number of iterations: 30 17219 AO basis - number of functions: 39 17220 number of shells: 14 17221 Convergence on energy requested: 1.00D-06 17222 Convergence on density requested: 1.00D-05 17223 Convergence on gradient requested: 5.00D-04 17224 17225 XC Information 17226 -------------- 17227 B3P86 Method XC Functional 17228 Hartree-Fock (Exact) Exchange 0.200 17229 Slater Exchange Functional 0.800 local 17230 Becke 1988 Exchange Functional 0.720 non-local 17231 Perdew 1986 Correlation Functional 0.810 non-local 17232 VWN I RPA Correlation Functional 1.000 local 17233 17234 Grid Information 17235 ---------------- 17236 Grid used for XC integration: medium 17237 Radial quadrature: Mura-Knowles 17238 Angular quadrature: Lebedev. 17239 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 17240 --- ---------- --------- --------- --------- 17241 bq 0.00 0 0.0 0 17242 Xe 1.40 123 6.0 590 17243 Grid pruning is: on 17244 Number of quadrature shells: 123 17245 Spatial weights used: Erf1 17246 17247 Convergence Information 17248 ----------------------- 17249 Convergence aids based upon iterative change in 17250 total energy or number of iterations. 17251 Levelshifting, if invoked, occurs when the 17252 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 17253 DIIS, if invoked, will attempt to extrapolate 17254 using up to (NFOCK): 10 stored Fock matrices. 17255 17256 Damping( 0%) Levelshifting(0.5) DIIS 17257 --------------- ------------------- --------------- 17258 dE on: start ASAP start 17259 dE off: 2 iters 30 iters 30 iters 17260 17261 17262 Screening Tolerance Information 17263 ------------------------------- 17264 Density screening/tol_rho: 1.00D-10 17265 AO Gaussian exp screening on grid/accAOfunc: 14 17266 CD Gaussian exp screening on grid/accCDfunc: 20 17267 XC Gaussian exp screening on grid/accXCfunc: 20 17268 Schwarz screening/accCoul: 1.00D-08 17269 17270 17271 Superposition of Atomic Density Guess 17272 ------------------------------------- 17273 17274 Sum of atomic energies: -7231.25406038 17275 17276 Non-variational initial energy 17277 ------------------------------ 17278 17279 Total energy = -7231.254059 17280 1-e energy = -9930.471514 17281 2-e energy = 2699.217456 17282 HOMO = -0.458175 17283 LUMO = 0.296206 17284 17285 17286 Symmetry analysis of molecular orbitals - initial 17287 ------------------------------------------------- 17288 17289 Numbering of irreducible representations: 17290 17291 1 ag 2 au 3 b1g 4 b1u 5 b2g 17292 6 b2u 7 b3g 8 b3u 17293 17294 Orbital symmetries: 17295 17296 1 ag 2 ag 3 b1u 4 b3u 5 b2u 17297 6 ag 7 b1u 8 b3u 9 b2u 10 ag 17298 11 b2g 12 b3g 13 b1g 14 ag 15 ag 17299 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 17300 21 b3g 22 b1g 23 ag 24 ag 25 b1u 17301 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 17302 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 17303 36 ag 37 ag 17304 17305 Time after variat. SCF: 1833.3 17306 Time prior to 1st pass: 1833.3 17307 17308 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 17309 Record size in doubles = 12289 No. of grid_pts per rec = 3070 17310 Max. records in memory = 27 Max. recs in file = ********* 17311 17312 17313 !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated 17314 17315 Symmetry fudging 17316 17317 Memory utilization after 1st SCF pass: 17318 Heap Space remaining (MW): 12.77 12769388 17319 Stack Space remaining (MW): 13.11 13106872 17320 17321 convergence iter energy DeltaE RMS-Dens Diis-err time 17322 ---------------- ----- ----------------- --------- --------- --------- ------ 17323 d= 0,ls=0.0,diis 1 -7235.4279063158 -7.24D+03 1.32D-02 2.51D+00 1835.5 17324 17325 !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated 17326 17327 Symmetry fudging 17328 d= 0,ls=0.0,diis 2 -7235.4325955154 -4.69D-03 3.99D-03 2.34D-03 1837.7 17329 17330 !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated 17331 17332 Symmetry fudging 17333 d= 0,ls=0.0,diis 3 -7235.4328519202 -2.56D-04 1.47D-03 8.63D-04 1839.8 17334 17335 !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated 17336 17337 Symmetry fudging 17338 d= 0,ls=0.0,diis 4 -7235.4329709055 -1.19D-04 3.43D-05 3.46D-07 1842.0 17339 17340 !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated 17341 17342 Symmetry fudging 17343 d= 0,ls=0.0,diis 5 -7235.4329709679 -6.24D-08 2.05D-06 7.08D-10 1844.2 17344 17345 17346 Total DFT energy = -7235.432970967923 17347 One electron energy = -9931.960491684697 17348 Coulomb energy = 2879.571479574098 17349 Exchange-Corr. energy = -183.043958857325 17350 Nuclear repulsion energy = 0.000000000000 17351 17352 Numeric. integr. density = 54.000000162504 17353 17354 Total iterative time = 10.9s 17355 17356 17357 17358 Occupations of the irreducible representations 17359 ---------------------------------------------- 17360 17361 irrep alpha beta 17362 -------- -------- -------- 17363 ag 9.0 9.0 17364 au 0.0 0.0 17365 b1g 2.0 2.0 17366 b1u 4.0 4.0 17367 b2g 2.0 2.0 17368 b2u 4.0 4.0 17369 b3g 2.0 2.0 17370 b3u 4.0 4.0 17371 17372 17373 DFT Final Molecular Orbital Analysis 17374 ------------------------------------ 17375 17376 Vector 17 Occ=2.000000D+00 E=-5.305819D+00 Symmetry=b3u 17377 MO Center= -2.6D-12, 1.6D-23, -1.9D-23, r^2= 1.9D-01 17378 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17379 ----- ------------ --------------- ----- ------------ --------------- 17380 13 1.189046 5 Xe px 10 0.731544 5 Xe px 17381 7 -0.214563 5 Xe px 17382 17383 Vector 18 Occ=2.000000D+00 E=-5.305817D+00 Symmetry=b2u 17384 MO Center= -1.4D-23, 2.3D-12, -1.5D-23, r^2= 1.9D-01 17385 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17386 ----- ------------ --------------- ----- ------------ --------------- 17387 14 1.189046 5 Xe py 11 0.731544 5 Xe py 17388 8 -0.214563 5 Xe py 17389 17390 Vector 19 Occ=2.000000D+00 E=-2.425042D+00 Symmetry=ag 17391 MO Center= -7.4D-18, 7.8D-19, -1.3D-17, r^2= 2.5D-01 17392 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17393 ----- ------------ --------------- ----- ------------ --------------- 17394 33 1.040944 5 Xe dzz 28 -0.762020 5 Xe dxx 17395 27 -0.416795 5 Xe dzz 22 0.305114 5 Xe dxx 17396 31 -0.278923 5 Xe dyy 17397 17398 Vector 20 Occ=2.000000D+00 E=-2.425042D+00 Symmetry=b2g 17399 MO Center= -2.4D-17, -7.0D-29, -2.3D-17, r^2= 2.5D-01 17400 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17401 ----- ------------ --------------- ----- ------------ --------------- 17402 30 1.866568 5 Xe dxz 24 -0.747375 5 Xe dxz 17403 17404 Vector 21 Occ=2.000000D+00 E=-2.425040D+00 Symmetry=b3g 17405 MO Center= 6.3D-29, 2.0D-17, -2.0D-17, r^2= 2.5D-01 17406 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17407 ----- ------------ --------------- ----- ------------ --------------- 17408 32 1.866568 5 Xe dyz 26 -0.747376 5 Xe dyz 17409 17410 Vector 22 Occ=2.000000D+00 E=-2.425039D+00 Symmetry=b1g 17411 MO Center= -2.0D-17, 2.0D-17, 6.0D-29, r^2= 2.5D-01 17412 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17413 ----- ------------ --------------- ----- ------------ --------------- 17414 29 1.866568 5 Xe dxy 23 -0.747376 5 Xe dxy 17415 17416 Vector 23 Occ=2.000000D+00 E=-2.425039D+00 Symmetry=ag 17417 MO Center= -9.6D-18, 1.1D-17, -1.5D-18, r^2= 2.5D-01 17418 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17419 ----- ------------ --------------- ----- ------------ --------------- 17420 31 1.040942 5 Xe dyy 28 -0.762026 5 Xe dxx 17421 25 -0.416794 5 Xe dyy 22 0.305116 5 Xe dxx 17422 33 -0.278917 5 Xe dzz 17423 17424 Vector 24 Occ=2.000000D+00 E=-7.525902D-01 Symmetry=ag 17425 MO Center= 5.8D-18, -5.2D-18, 5.8D-18, r^2= 1.2D+00 17426 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17427 ----- ------------ --------------- ----- ------------ --------------- 17428 5 0.697896 5 Xe s 4 0.611963 5 Xe s 17429 6 -0.443933 5 Xe s 3 -0.285972 5 Xe s 17430 17431 Vector 25 Occ=2.000000D+00 E=-3.645573D-01 Symmetry=b1u 17432 MO Center= -1.9D-23, 2.3D-23, -2.3D-13, r^2= 1.7D+00 17433 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17434 ----- ------------ --------------- ----- ------------ --------------- 17435 18 0.945801 5 Xe pz 15 0.562050 5 Xe pz 17436 12 0.253790 5 Xe pz 21 0.233028 5 Xe pz 17437 17438 Vector 26 Occ=2.000000D+00 E=-3.645468D-01 Symmetry=b3u 17439 MO Center= -1.8D-13, 7.8D-24, -1.1D-23, r^2= 1.7D+00 17440 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17441 ----- ------------ --------------- ----- ------------ --------------- 17442 16 0.945822 5 Xe px 13 0.562059 5 Xe px 17443 10 0.253793 5 Xe px 19 0.233003 5 Xe px 17444 17445 Vector 27 Occ=2.000000D+00 E=-3.645363D-01 Symmetry=b2u 17446 MO Center= -1.2D-23, 2.1D-13, -2.0D-23, r^2= 1.7D+00 17447 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17448 ----- ------------ --------------- ----- ------------ --------------- 17449 17 0.945844 5 Xe py 14 0.562067 5 Xe py 17450 11 0.253797 5 Xe py 20 0.232979 5 Xe py 17451 17452 Vector 28 Occ=0.000000D+00 E= 1.521840D-01 Symmetry=ag 17453 MO Center= 2.0D-18, -9.8D-19, 1.7D-18, r^2= 4.2D+00 17454 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17455 ----- ------------ --------------- ----- ------------ --------------- 17456 6 4.924185 5 Xe s 5 1.753483 5 Xe s 17457 34 -1.217289 5 Xe dxx 37 -1.217371 5 Xe dyy 17458 39 -1.217208 5 Xe dzz 4 0.717167 5 Xe s 17459 28 0.648650 5 Xe dxx 31 0.648622 5 Xe dyy 17460 33 0.648677 5 Xe dzz 3 -0.388488 5 Xe s 17461 17462 Vector 29 Occ=0.000000D+00 E= 1.959289D-01 Symmetry=b1u 17463 MO Center= 3.7D-24, -4.3D-24, 3.8D-14, r^2= 5.0D+00 17464 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17465 ----- ------------ --------------- ----- ------------ --------------- 17466 21 1.339909 5 Xe pz 18 -1.213777 5 Xe pz 17467 15 -0.489013 5 Xe pz 12 -0.209303 5 Xe pz 17468 17469 Vector 30 Occ=0.000000D+00 E= 1.959610D-01 Symmetry=b3u 17470 MO Center= -1.4D-14, -5.7D-24, 6.9D-24, r^2= 5.0D+00 17471 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17472 ----- ------------ --------------- ----- ------------ --------------- 17473 19 1.339913 5 Xe px 16 -1.213760 5 Xe px 17474 13 -0.489003 5 Xe px 10 -0.209299 5 Xe px 17475 17476 Vector 31 Occ=0.000000D+00 E= 1.959931D-01 Symmetry=b2u 17477 MO Center= 3.3D-24, -5.0D-14, 4.4D-24, r^2= 5.0D+00 17478 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17479 ----- ------------ --------------- ----- ------------ --------------- 17480 20 1.339918 5 Xe py 17 -1.213743 5 Xe py 17481 14 -0.488992 5 Xe py 11 -0.209294 5 Xe py 17482 17483 Vector 32 Occ=0.000000D+00 E= 2.812232D-01 Symmetry=ag 17484 MO Center= 1.4D-18, -2.1D-19, 3.2D-18, r^2= 1.9D+00 17485 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17486 ----- ------------ --------------- ----- ------------ --------------- 17487 39 1.013800 5 Xe dzz 34 -0.742055 5 Xe dxx 17488 33 0.345907 5 Xe dzz 37 -0.271477 5 Xe dyy 17489 28 -0.253326 5 Xe dxx 17490 17491 Vector 33 Occ=0.000000D+00 E= 2.812246D-01 Symmetry=b2g 17492 MO Center= 5.7D-18, -3.2D-30, 5.8D-18, r^2= 1.9D+00 17493 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17494 ----- ------------ --------------- ----- ------------ --------------- 17495 36 1.817765 5 Xe dxz 30 0.620362 5 Xe dxz 17496 24 -0.220961 5 Xe dxz 17497 17498 Vector 34 Occ=0.000000D+00 E= 2.812327D-01 Symmetry=b3g 17499 MO Center= 1.2D-29, -5.0D-18, 4.9D-18, r^2= 1.9D+00 17500 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17501 ----- ------------ --------------- ----- ------------ --------------- 17502 38 1.817765 5 Xe dyz 32 0.620361 5 Xe dyz 17503 26 -0.220960 5 Xe dyz 17504 17505 Vector 35 Occ=0.000000D+00 E= 2.812407D-01 Symmetry=b1g 17506 MO Center= 4.8D-18, -4.9D-18, -8.8D-31, r^2= 1.9D+00 17507 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17508 ----- ------------ --------------- ----- ------------ --------------- 17509 35 1.817765 5 Xe dxy 29 0.620361 5 Xe dxy 17510 23 -0.220960 5 Xe dxy 17511 17512 Vector 36 Occ=0.000000D+00 E= 2.812422D-01 Symmetry=ag 17513 MO Center= 1.9D-18, -3.0D-18, 3.7D-19, r^2= 1.9D+00 17514 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17515 ----- ------------ --------------- ----- ------------ --------------- 17516 37 1.013654 5 Xe dyy 34 -0.742144 5 Xe dxx 17517 31 0.346016 5 Xe dyy 39 -0.271778 5 Xe dzz 17518 28 -0.253197 5 Xe dxx 17519 17520 Vector 37 Occ=0.000000D+00 E= 1.147875D+00 Symmetry=ag 17521 MO Center= 4.1D-19, -5.0D-19, 4.9D-19, r^2= 2.8D+00 17522 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17523 ----- ------------ --------------- ----- ------------ --------------- 17524 6 5.850745 5 Xe s 34 -2.757526 5 Xe dxx 17525 37 -2.757532 5 Xe dyy 39 -2.757521 5 Xe dzz 17526 28 1.532446 5 Xe dxx 31 1.532444 5 Xe dyy 17527 33 1.532448 5 Xe dzz 5 -1.363595 5 Xe s 17528 4 1.301886 5 Xe s 2 -0.152833 5 Xe s 17529 17530 17531 center of mass 17532 -------------- 17533 x = 0.00000000 y = 0.00000000 z = 0.00000000 17534 17535 moments of inertia (a.u.) 17536 ------------------ 17537 0.000000000000 0.000000000000 0.000000000000 17538 0.000000000000 0.000000000000 0.000000000000 17539 0.000000000000 0.000000000000 0.000000000000 17540 17541 Multipole analysis of the density 17542 --------------------------------- 17543 17544 L x y z total alpha beta nuclear 17545 - - - - ----- ----- ---- ------- 17546 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 17547 17548 1 1 0 0 0.000000 0.000000 0.000000 0.000000 17549 1 0 1 0 0.000000 0.000000 0.000000 0.000000 17550 1 0 0 1 0.000000 0.000000 0.000000 0.000000 17551 17552 2 2 0 0 -20.659625 -10.329812 -10.329812 0.000000 17553 2 1 1 0 0.000000 0.000000 0.000000 0.000000 17554 2 1 0 1 0.000000 0.000000 0.000000 0.000000 17555 2 0 2 0 -20.659423 -10.329712 -10.329712 0.000000 17556 2 0 1 1 0.000000 0.000000 0.000000 0.000000 17557 2 0 0 2 -20.659826 -10.329913 -10.329913 0.000000 17558 17559 NWChem TDDFT Module 17560 ------------------- 17561 17562 17563 General Information 17564 ------------------- 17565 No. of orbitals : 78 17566 Alpha orbitals : 39 17567 Beta orbitals : 39 17568 Alpha frozen cores : 0 17569 Beta frozen cores : 0 17570 Alpha frozen virtuals : 0 17571 Beta frozen virtuals : 0 17572 Spin multiplicity : 1 17573 Number of AO functions : 39 17574 Use of symmetry is : off 17575 Symmetry adaption is : on 17576 Schwarz screening : 0.10D-07 17577 17578 XC Information 17579 -------------- 17580 B3P86 Method XC Functional 17581 Hartree-Fock (Exact) Exchange 0.20 17582 Slater Exchange Functional 0.80 local 17583 Becke 1988 Exchange Functional 0.72 non-local 17584 Perdew 1986 Correlation Functional 0.81 non-local 17585 VWN I RPA Correlation Functional 1.00 local 17586 17587 TDDFT Information 17588 ----------------- 17589 Calculation type : Tamm-Dancoff TDDFT 17590 Wavefunction type : Restricted singlets & triplets 17591 No. of electrons : 54 17592 Alpha electrons : 27 17593 Beta electrons : 27 17594 No. of roots : 1 17595 Max subspacesize : 4200 17596 Max iterations : 100 17597 Target root : 1 17598 Target symmetry : none 17599 Symmetry restriction : off 17600 Algorithm : Optimal 17601 Davidson threshold : 0.10D-03 17602 17603 Memory Information 17604 ------------------ 17605 Available GA space size is 26212879 doubles 17606 Available MA space size is 26208370 doubles 17607 Length of a trial vector is 324 17608 Algorithm : Incore multiple tensor contraction 17609 Estimated peak GA usage is 4099455 doubles 17610 Estimated peak MA usage is 600 doubles 17611 17612 1 smallest eigenvalue differences (eV) 17613-------------------------------------------------------- 17614 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 17615-------------------------------------------------------- 17616 1 1 27 28 b2u -0.365 0.152 14.061 17617-------------------------------------------------------- 17618 17619 Entering Davidson iterations 17620 Restricted singlet excited states 17621 17622 Iter NTrls NConv DeltaV DeltaE Time 17623 ---- ------ ------ --------- --------- --------- 17624 1 1 0 0.16E-01 0.10+100 6.5 17625 2 2 0 0.74E-02 0.29E-03 6.5 17626 3 3 0 0.16E-03 0.99E-05 7.0 17627 4 4 1 0.75E-05 0.96E-08 7.0 17628 ---- ------ ------ --------- --------- --------- 17629 Convergence criterion met 17630 17631 Ground state ag -7235.432970967923 a.u. 17632 17633 ---------------------------------------------------------------------------- 17634 Root 1 singlet b2u 0.470923205 a.u. 12.8145 eV 17635 ---------------------------------------------------------------------------- 17636 Transition Moments X 0.00000 Y 1.02796 Z 0.00000 17637 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 17638 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 17639 Dipole Oscillator Strength 0.33175 17640 17641 Occ. 27 b2u --- Virt. 28 ag -0.99962 17642 17643 Target root = 1 17644 Target symmetry = none 17645 Ground state energy = -7235.432970967923 17646 Excitation energy = 0.470923204598 17647 Excited state energy = -7234.962047763325 17648 17649 17650 1 smallest eigenvalue differences (eV) 17651-------------------------------------------------------- 17652 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 17653-------------------------------------------------------- 17654 1 1 27 28 b2u -0.365 0.152 14.061 17655-------------------------------------------------------- 17656 17657 Entering Davidson iterations 17658 Restricted triplet excited states 17659 17660 Iter NTrls NConv DeltaV DeltaE Time 17661 ---- ------ ------ --------- --------- --------- 17662 1 1 0 0.23E-01 0.10+100 6.9 17663 2 2 0 0.20E-02 0.85E-03 6.7 17664 3 3 0 0.97E-03 0.28E-04 6.8 17665 4 4 1 0.51E-04 0.73E-06 6.5 17666 ---- ------ ------ --------- --------- --------- 17667 Convergence criterion met 17668 17669 Ground state ag -7235.432970967923 a.u. 17670 17671 ---------------------------------------------------------------------------- 17672 Root 1 triplet b2u 0.453887857 a.u. 12.3509 eV 17673 ---------------------------------------------------------------------------- 17674 Transition Moments Spin forbidden 17675 Oscillator Strength Spin forbidden 17676 17677 Occ. 27 b2u --- Virt. 28 ag -0.99863 17678 17679 Target root = 1 17680 Target symmetry = none 17681 Ground state energy = -7235.432970967923 17682 Excitation energy = 0.453887856678 17683 Excited state energy = -7234.979083111245 17684 17685 17686 Task times cpu: 66.9s wall: 67.0s 17687 17688 17689 NWChem Input Module 17690 ------------------- 17691 17692 17693 17694 NWChem DFT Module 17695 ----------------- 17696 17697 17698 17699 17700 Summary of "ao basis" -> "ao basis" (cartesian) 17701 ------------------------------------------------------------------------------ 17702 Tag Description Shells Functions and Types 17703 ---------------- ------------------------------ ------ --------------------- 17704 Xe user specified 14 39 6s5p3d 17705 17706 17707 Symmetry analysis of basis 17708 -------------------------- 17709 17710 ag 15 17711 au 0 17712 b1g 3 17713 b1u 5 17714 b2g 3 17715 b2u 5 17716 b3g 3 17717 b3u 5 17718 17719 Caching 1-el integrals 17720 17721 General Information 17722 ------------------- 17723 SCF calculation type: DFT 17724 Wavefunction type: closed shell. 17725 No. of atoms : 5 17726 No. of electrons : 54 17727 Alpha electrons : 27 17728 Beta electrons : 27 17729 Charge : 0 17730 Spin multiplicity: 1 17731 Use of symmetry is: off; symmetry adaption is: on 17732 Maximum number of iterations: 30 17733 AO basis - number of functions: 39 17734 number of shells: 14 17735 Convergence on energy requested: 1.00D-06 17736 Convergence on density requested: 1.00D-05 17737 Convergence on gradient requested: 5.00D-04 17738 17739 XC Information 17740 -------------- 17741 B3PW91 Method XC Functional 17742 Hartree-Fock (Exact) Exchange 0.200 17743 Slater Exchange Functional 0.800 local 17744 Becke 1988 Exchange Functional 0.720 non-local 17745 Perdew 1991 Correlation Functional 0.810 non-local 17746 Perdew 1991 LDA Correlation Functional 1.000 local 17747 17748 Grid Information 17749 ---------------- 17750 Grid used for XC integration: medium 17751 Radial quadrature: Mura-Knowles 17752 Angular quadrature: Lebedev. 17753 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 17754 --- ---------- --------- --------- --------- 17755 bq 0.00 0 0.0 0 17756 Xe 1.40 123 6.0 590 17757 Grid pruning is: on 17758 Number of quadrature shells: 123 17759 Spatial weights used: Erf1 17760 17761 Convergence Information 17762 ----------------------- 17763 Convergence aids based upon iterative change in 17764 total energy or number of iterations. 17765 Levelshifting, if invoked, occurs when the 17766 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 17767 DIIS, if invoked, will attempt to extrapolate 17768 using up to (NFOCK): 10 stored Fock matrices. 17769 17770 Damping( 0%) Levelshifting(0.5) DIIS 17771 --------------- ------------------- --------------- 17772 dE on: start ASAP start 17773 dE off: 2 iters 30 iters 30 iters 17774 17775 17776 Screening Tolerance Information 17777 ------------------------------- 17778 Density screening/tol_rho: 1.00D-10 17779 AO Gaussian exp screening on grid/accAOfunc: 14 17780 CD Gaussian exp screening on grid/accCDfunc: 20 17781 XC Gaussian exp screening on grid/accXCfunc: 20 17782 Schwarz screening/accCoul: 1.00D-08 17783 17784 17785 Superposition of Atomic Density Guess 17786 ------------------------------------- 17787 17788 Sum of atomic energies: -7231.25406038 17789 17790 Non-variational initial energy 17791 ------------------------------ 17792 17793 Total energy = -7231.254059 17794 1-e energy = -9930.471514 17795 2-e energy = 2699.217456 17796 HOMO = -0.458175 17797 LUMO = 0.296206 17798 17799 17800 Symmetry analysis of molecular orbitals - initial 17801 ------------------------------------------------- 17802 17803 Numbering of irreducible representations: 17804 17805 1 ag 2 au 3 b1g 4 b1u 5 b2g 17806 6 b2u 7 b3g 8 b3u 17807 17808 Orbital symmetries: 17809 17810 1 ag 2 ag 3 b1u 4 b3u 5 b2u 17811 6 ag 7 b1u 8 b3u 9 b2u 10 ag 17812 11 b2g 12 b3g 13 b1g 14 ag 15 ag 17813 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 17814 21 b3g 22 b1g 23 ag 24 ag 25 b1u 17815 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 17816 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 17817 36 ag 37 ag 17818 17819 Time after variat. SCF: 1900.1 17820 Time prior to 1st pass: 1900.1 17821 17822 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 17823 Record size in doubles = 12289 No. of grid_pts per rec = 3070 17824 Max. records in memory = 27 Max. recs in file = ********* 17825 17826 17827 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 17828 17829 Symmetry fudging 17830 17831 Memory utilization after 1st SCF pass: 17832 Heap Space remaining (MW): 12.77 12769388 17833 Stack Space remaining (MW): 13.11 13106872 17834 17835 convergence iter energy DeltaE RMS-Dens Diis-err time 17836 ---------------- ----- ----------------- --------- --------- --------- ------ 17837 d= 0,ls=0.0,diis 1 -7234.1295875853 -7.23D+03 1.32D-02 2.75D+00 1902.4 17838 17839 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 17840 17841 Symmetry fudging 17842 d= 0,ls=0.0,diis 2 -7234.1342122064 -4.62D-03 3.81D-03 2.19D-03 1904.6 17843 17844 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 17845 17846 Symmetry fudging 17847 d= 0,ls=0.0,diis 3 -7234.1344463045 -2.34D-04 1.42D-03 7.91D-04 1906.8 17848 17849 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 17850 17851 Symmetry fudging 17852 d= 0,ls=0.0,diis 4 -7234.1345555409 -1.09D-04 3.17D-05 2.77D-07 1909.0 17853 17854 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 17855 17856 Symmetry fudging 17857 d= 0,ls=0.0,diis 5 -7234.1345555918 -5.10D-08 2.11D-06 8.36D-10 1911.2 17858 17859 17860 Total DFT energy = -7234.134555591844 17861 One electron energy = -9931.898245169054 17862 Coulomb energy = 2879.506766015797 17863 Exchange-Corr. energy = -181.743076438588 17864 Nuclear repulsion energy = 0.000000000000 17865 17866 Numeric. integr. density = 54.000000162526 17867 17868 Total iterative time = 11.1s 17869 17870 17871 17872 Occupations of the irreducible representations 17873 ---------------------------------------------- 17874 17875 irrep alpha beta 17876 -------- -------- -------- 17877 ag 9.0 9.0 17878 au 0.0 0.0 17879 b1g 2.0 2.0 17880 b1u 4.0 4.0 17881 b2g 2.0 2.0 17882 b2u 4.0 4.0 17883 b3g 2.0 2.0 17884 b3u 4.0 4.0 17885 17886 17887 DFT Final Molecular Orbital Analysis 17888 ------------------------------------ 17889 17890 Vector 17 Occ=2.000000D+00 E=-5.284626D+00 Symmetry=b3u 17891 MO Center= -3.1D-10, 1.3D-19, -1.5D-19, r^2= 1.9D-01 17892 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17893 ----- ------------ --------------- ----- ------------ --------------- 17894 13 1.189128 5 Xe px 10 0.731590 5 Xe px 17895 7 -0.214578 5 Xe px 17896 17897 Vector 18 Occ=2.000000D+00 E=-5.284625D+00 Symmetry=b2u 17898 MO Center= -1.1D-19, 2.8D-10, -1.2D-19, r^2= 1.9D-01 17899 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17900 ----- ------------ --------------- ----- ------------ --------------- 17901 14 1.189128 5 Xe py 11 0.731590 5 Xe py 17902 8 -0.214578 5 Xe py 17903 17904 Vector 19 Occ=2.000000D+00 E=-2.403751D+00 Symmetry=ag 17905 MO Center= -5.5D-25, 1.8D-25, 8.0D-25, r^2= 2.5D-01 17906 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17907 ----- ------------ --------------- ----- ------------ --------------- 17908 33 1.040976 5 Xe dzz 28 -0.762041 5 Xe dxx 17909 27 -0.416785 5 Xe dzz 22 0.305106 5 Xe dxx 17910 31 -0.278934 5 Xe dyy 17911 17912 Vector 20 Occ=2.000000D+00 E=-2.403751D+00 Symmetry=b2g 17913 MO Center= -1.3D-20, -1.2D-30, -1.2D-20, r^2= 2.5D-01 17914 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17915 ----- ------------ --------------- ----- ------------ --------------- 17916 30 1.866623 5 Xe dxz 24 -0.747358 5 Xe dxz 17917 17918 Vector 21 Occ=2.000000D+00 E=-2.403749D+00 Symmetry=b3g 17919 MO Center= 1.2D-30, 1.1D-20, -9.6D-21, r^2= 2.5D-01 17920 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17921 ----- ------------ --------------- ----- ------------ --------------- 17922 32 1.866624 5 Xe dyz 26 -0.747358 5 Xe dyz 17923 17924 Vector 22 Occ=2.000000D+00 E=-2.403748D+00 Symmetry=b1g 17925 MO Center= -9.6D-21, 1.1D-20, 1.1D-30, r^2= 2.5D-01 17926 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17927 ----- ------------ --------------- ----- ------------ --------------- 17928 29 1.866624 5 Xe dxy 23 -0.747358 5 Xe dxy 17929 17930 Vector 23 Occ=2.000000D+00 E=-2.403748D+00 Symmetry=ag 17931 MO Center= 2.6D-25, 3.0D-25, 9.3D-26, r^2= 2.5D-01 17932 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17933 ----- ------------ --------------- ----- ------------ --------------- 17934 31 1.040972 5 Xe dyy 28 -0.762050 5 Xe dxx 17935 25 -0.416784 5 Xe dyy 22 0.305109 5 Xe dxx 17936 33 -0.278923 5 Xe dzz 17937 17938 Vector 24 Occ=2.000000D+00 E=-7.314680D-01 Symmetry=ag 17939 MO Center= -7.1D-11, 7.2D-11, -7.2D-11, r^2= 1.2D+00 17940 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17941 ----- ------------ --------------- ----- ------------ --------------- 17942 5 0.696254 5 Xe s 4 0.610854 5 Xe s 17943 6 -0.438694 5 Xe s 3 -0.285613 5 Xe s 17944 17945 Vector 25 Occ=2.000000D+00 E=-3.441439D-01 Symmetry=b1u 17946 MO Center= 4.4D-20, -4.5D-20, 5.9D-11, r^2= 1.7D+00 17947 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17948 ----- ------------ --------------- ----- ------------ --------------- 17949 18 0.945596 5 Xe pz 15 0.561864 5 Xe pz 17950 12 0.253693 5 Xe pz 21 0.233254 5 Xe pz 17951 17952 Vector 26 Occ=2.000000D+00 E=-3.441333D-01 Symmetry=b3u 17953 MO Center= 5.9D-11, -4.4D-20, 4.2D-20, r^2= 1.7D+00 17954 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17955 ----- ------------ --------------- ----- ------------ --------------- 17956 16 0.945617 5 Xe px 13 0.561872 5 Xe px 17957 10 0.253697 5 Xe px 19 0.233230 5 Xe px 17958 17959 Vector 27 Occ=2.000000D+00 E=-3.441228D-01 Symmetry=b2u 17960 MO Center= 4.7D-20, -5.9D-11, 4.6D-20, r^2= 1.7D+00 17961 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17962 ----- ------------ --------------- ----- ------------ --------------- 17963 17 0.945639 5 Xe py 14 0.561881 5 Xe py 17964 11 0.253700 5 Xe py 20 0.233206 5 Xe py 17965 17966 Vector 28 Occ=0.000000D+00 E= 1.751546D-01 Symmetry=ag 17967 MO Center= -3.2D-09, -2.3D-10, 6.0D-10, r^2= 4.2D+00 17968 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17969 ----- ------------ --------------- ----- ------------ --------------- 17970 6 4.923388 5 Xe s 5 1.753979 5 Xe s 17971 34 -1.217004 5 Xe dxx 37 -1.217089 5 Xe dyy 17972 39 -1.216920 5 Xe dzz 4 0.717156 5 Xe s 17973 28 0.648429 5 Xe dxx 31 0.648400 5 Xe dyy 17974 33 0.648457 5 Xe dzz 3 -0.388641 5 Xe s 17975 17976 Vector 29 Occ=0.000000D+00 E= 2.164767D-01 Symmetry=b1u 17977 MO Center= 5.4D-21, -7.3D-21, -5.9D-10, r^2= 5.0D+00 17978 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17979 ----- ------------ --------------- ----- ------------ --------------- 17980 21 1.339870 5 Xe pz 18 -1.213937 5 Xe pz 17981 15 -0.489027 5 Xe pz 12 -0.209299 5 Xe pz 17982 17983 Vector 30 Occ=0.000000D+00 E= 2.165086D-01 Symmetry=b3u 17984 MO Center= 3.2D-09, -2.7D-20, 3.5D-20, r^2= 5.0D+00 17985 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17986 ----- ------------ --------------- ----- ------------ --------------- 17987 19 1.339874 5 Xe px 16 -1.213920 5 Xe px 17988 13 -0.489017 5 Xe px 10 -0.209294 5 Xe px 17989 17990 Vector 31 Occ=0.000000D+00 E= 2.165404D-01 Symmetry=b2u 17991 MO Center= 1.1D-20, 2.2D-10, 1.1D-20, r^2= 5.0D+00 17992 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17993 ----- ------------ --------------- ----- ------------ --------------- 17994 20 1.339878 5 Xe py 17 -1.213903 5 Xe py 17995 14 -0.489006 5 Xe py 11 -0.209289 5 Xe py 17996 17997 Vector 32 Occ=0.000000D+00 E= 3.005543D-01 Symmetry=ag 17998 MO Center= 1.5D-25, 5.4D-27, 3.4D-26, r^2= 1.9D+00 17999 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18000 ----- ------------ --------------- ----- ------------ --------------- 18001 39 1.013803 5 Xe dzz 34 -0.742055 5 Xe dxx 18002 33 0.345813 5 Xe dzz 37 -0.271471 5 Xe dyy 18003 28 -0.253262 5 Xe dxx 18004 18005 Vector 33 Occ=0.000000D+00 E= 3.005558D-01 Symmetry=b2g 18006 MO Center= 5.5D-36, -6.1D-39, 6.1D-35, r^2= 1.9D+00 18007 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18008 ----- ------------ --------------- ----- ------------ --------------- 18009 36 1.817767 5 Xe dxz 30 0.620197 5 Xe dxz 18010 24 -0.220885 5 Xe dxz 18011 18012 Vector 34 Occ=0.000000D+00 E= 3.005638D-01 Symmetry=b3g 18013 MO Center= -8.9D-40, 1.8D-35, 9.9D-36, r^2= 1.9D+00 18014 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18015 ----- ------------ --------------- ----- ------------ --------------- 18016 38 1.817767 5 Xe dyz 32 0.620197 5 Xe dyz 18017 26 -0.220885 5 Xe dyz 18018 18019 Vector 35 Occ=0.000000D+00 E= 3.005719D-01 Symmetry=b1g 18020 MO Center= -1.2D-35, -3.1D-35, 6.8D-37, r^2= 1.9D+00 18021 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18022 ----- ------------ --------------- ----- ------------ --------------- 18023 35 1.817767 5 Xe dxy 29 0.620196 5 Xe dxy 18024 23 -0.220885 5 Xe dxy 18025 18026 Vector 36 Occ=0.000000D+00 E= 3.005734D-01 Symmetry=ag 18027 MO Center= 2.2D-25, 1.1D-26, -1.3D-26, r^2= 1.9D+00 18028 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18029 ----- ------------ --------------- ----- ------------ --------------- 18030 37 1.013653 5 Xe dyy 34 -0.742145 5 Xe dxx 18031 31 0.345926 5 Xe dyy 39 -0.271785 5 Xe dzz 18032 28 -0.253127 5 Xe dxx 18033 18034 Vector 37 Occ=0.000000D+00 E= 1.168465D+00 Symmetry=ag 18035 MO Center= -8.3D-25, 1.7D-25, -9.8D-25, r^2= 2.8D+00 18036 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18037 ----- ------------ --------------- ----- ------------ --------------- 18038 6 5.852743 5 Xe s 34 -2.758228 5 Xe dxx 18039 37 -2.758234 5 Xe dyy 39 -2.758222 5 Xe dzz 18040 28 1.534561 5 Xe dxx 31 1.534559 5 Xe dyy 18041 33 1.534563 5 Xe dzz 5 -1.365882 5 Xe s 18042 4 1.304904 5 Xe s 2 -0.152918 5 Xe s 18043 18044 18045 center of mass 18046 -------------- 18047 x = 0.00000000 y = 0.00000000 z = 0.00000000 18048 18049 moments of inertia (a.u.) 18050 ------------------ 18051 0.000000000000 0.000000000000 0.000000000000 18052 0.000000000000 0.000000000000 0.000000000000 18053 0.000000000000 0.000000000000 0.000000000000 18054 18055 Multipole analysis of the density 18056 --------------------------------- 18057 18058 L x y z total alpha beta nuclear 18059 - - - - ----- ----- ---- ------- 18060 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 18061 18062 1 1 0 0 0.000000 0.000000 0.000000 0.000000 18063 1 0 1 0 0.000000 0.000000 0.000000 0.000000 18064 1 0 0 1 0.000000 0.000000 0.000000 0.000000 18065 18066 2 2 0 0 -20.666251 -10.333126 -10.333126 0.000000 18067 2 1 1 0 0.000000 0.000000 0.000000 0.000000 18068 2 1 0 1 0.000000 0.000000 0.000000 0.000000 18069 2 0 2 0 -20.666050 -10.333025 -10.333025 0.000000 18070 2 0 1 1 0.000000 0.000000 0.000000 0.000000 18071 2 0 0 2 -20.666453 -10.333226 -10.333226 0.000000 18072 18073 NWChem TDDFT Module 18074 ------------------- 18075 18076 18077 General Information 18078 ------------------- 18079 No. of orbitals : 78 18080 Alpha orbitals : 39 18081 Beta orbitals : 39 18082 Alpha frozen cores : 0 18083 Beta frozen cores : 0 18084 Alpha frozen virtuals : 0 18085 Beta frozen virtuals : 0 18086 Spin multiplicity : 1 18087 Number of AO functions : 39 18088 Use of symmetry is : off 18089 Symmetry adaption is : on 18090 Schwarz screening : 0.10D-07 18091 18092 XC Information 18093 -------------- 18094 B3PW91 Method XC Functional 18095 Hartree-Fock (Exact) Exchange 0.20 18096 Slater Exchange Functional 0.80 local 18097 Becke 1988 Exchange Functional 0.72 non-local 18098 Perdew 1991 Correlation Functional 0.81 non-local 18099 Perdew 1991 LDA Correlation Functional 1.00 local 18100 18101 TDDFT Information 18102 ----------------- 18103 Calculation type : Tamm-Dancoff TDDFT 18104 Wavefunction type : Restricted singlets & triplets 18105 No. of electrons : 54 18106 Alpha electrons : 27 18107 Beta electrons : 27 18108 No. of roots : 1 18109 Max subspacesize : 4200 18110 Max iterations : 100 18111 Target root : 1 18112 Target symmetry : none 18113 Symmetry restriction : off 18114 Algorithm : Optimal 18115 Davidson threshold : 0.10D-03 18116 18117 Memory Information 18118 ------------------ 18119 Available GA space size is 26212879 doubles 18120 Available MA space size is 26208370 doubles 18121 Length of a trial vector is 324 18122 Algorithm : Incore multiple tensor contraction 18123 Estimated peak GA usage is 4099455 doubles 18124 Estimated peak MA usage is 600 doubles 18125 18126 1 smallest eigenvalue differences (eV) 18127-------------------------------------------------------- 18128 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 18129-------------------------------------------------------- 18130 1 1 27 28 b2u -0.344 0.175 14.130 18131-------------------------------------------------------- 18132 18133 Entering Davidson iterations 18134 Restricted singlet excited states 18135 18136 Iter NTrls NConv DeltaV DeltaE Time 18137 ---- ------ ------ --------- --------- --------- 18138 1 1 0 0.16E-01 0.10+100 6.7 18139 2 2 0 0.75E-02 0.25E-03 6.7 18140 3 3 1 0.87E-04 0.81E-05 6.7 18141 ---- ------ ------ --------- --------- --------- 18142 Convergence criterion met 18143 18144 Ground state ag -7234.134555591844 a.u. 18145 18146 ---------------------------------------------------------------------------- 18147 Root 1 singlet b2u 0.472632635 a.u. 12.8610 eV 18148 ---------------------------------------------------------------------------- 18149 Transition Moments X 0.00000 Y 1.03338 Z 0.00000 18150 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 18151 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 18152 Dipole Oscillator Strength 0.33648 18153 18154 Occ. 27 b2u --- Virt. 28 ag -0.99968 18155 18156 Target root = 1 18157 Target symmetry = none 18158 Ground state energy = -7234.134555591844 18159 Excitation energy = 0.472632634808 18160 Excited state energy = -7233.661922957036 18161 18162 18163 1 smallest eigenvalue differences (eV) 18164-------------------------------------------------------- 18165 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 18166-------------------------------------------------------- 18167 1 1 27 28 b2u -0.344 0.175 14.130 18168-------------------------------------------------------- 18169 18170 Entering Davidson iterations 18171 Restricted triplet excited states 18172 18173 Iter NTrls NConv DeltaV DeltaE Time 18174 ---- ------ ------ --------- --------- --------- 18175 1 1 0 0.24E-01 0.10+100 6.7 18176 2 2 0 0.36E-02 0.11E-02 6.7 18177 3 3 0 0.12E-02 0.97E-04 6.7 18178 4 4 1 0.58E-04 0.91E-06 6.6 18179 ---- ------ ------ --------- --------- --------- 18180 Convergence criterion met 18181 18182 Ground state ag -7234.134555591844 a.u. 18183 18184 ---------------------------------------------------------------------------- 18185 Root 1 triplet b2u 0.452395787 a.u. 12.3103 eV 18186 ---------------------------------------------------------------------------- 18187 Transition Moments Spin forbidden 18188 Oscillator Strength Spin forbidden 18189 18190 Occ. 27 b2u --- Virt. 28 ag 0.99688 18191 18192 Target root = 1 18193 Target symmetry = none 18194 Ground state energy = -7234.134555591844 18195 Excitation energy = 0.452395787124 18196 Excited state energy = -7233.682159804721 18197 18198 18199 Task times cpu: 59.7s wall: 59.7s 18200 18201 18202 NWChem Input Module 18203 ------------------- 18204 18205 18206 18207 NWChem DFT Module 18208 ----------------- 18209 18210 18211 18212 18213 Summary of "ao basis" -> "ao basis" (cartesian) 18214 ------------------------------------------------------------------------------ 18215 Tag Description Shells Functions and Types 18216 ---------------- ------------------------------ ------ --------------------- 18217 Xe user specified 14 39 6s5p3d 18218 18219 18220 Symmetry analysis of basis 18221 -------------------------- 18222 18223 ag 15 18224 au 0 18225 b1g 3 18226 b1u 5 18227 b2g 3 18228 b2u 5 18229 b3g 3 18230 b3u 5 18231 18232 Caching 1-el integrals 18233 18234 General Information 18235 ------------------- 18236 SCF calculation type: DFT 18237 Wavefunction type: closed shell. 18238 No. of atoms : 5 18239 No. of electrons : 54 18240 Alpha electrons : 27 18241 Beta electrons : 27 18242 Charge : 0 18243 Spin multiplicity: 1 18244 Use of symmetry is: off; symmetry adaption is: on 18245 Maximum number of iterations: 30 18246 AO basis - number of functions: 39 18247 number of shells: 14 18248 Convergence on energy requested: 1.00D-06 18249 Convergence on density requested: 1.00D-05 18250 Convergence on gradient requested: 5.00D-04 18251 18252 XC Information 18253 -------------- 18254 Becke 1997 Method XC Potential 18255 Hartree-Fock (Exact) Exchange 0.194 18256 Becke 1997 Exchange Functional 1.000 18257 Becke 1997 Correlation Potential 1.000 18258 18259 Grid Information 18260 ---------------- 18261 Grid used for XC integration: medium 18262 Radial quadrature: Mura-Knowles 18263 Angular quadrature: Lebedev. 18264 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 18265 --- ---------- --------- --------- --------- 18266 bq 0.00 0 0.0 0 18267 Xe 1.40 123 6.0 590 18268 Grid pruning is: on 18269 Number of quadrature shells: 123 18270 Spatial weights used: Erf1 18271 18272 Convergence Information 18273 ----------------------- 18274 Convergence aids based upon iterative change in 18275 total energy or number of iterations. 18276 Levelshifting, if invoked, occurs when the 18277 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 18278 DIIS, if invoked, will attempt to extrapolate 18279 using up to (NFOCK): 10 stored Fock matrices. 18280 18281 Damping( 0%) Levelshifting(0.5) DIIS 18282 --------------- ------------------- --------------- 18283 dE on: start ASAP start 18284 dE off: 2 iters 30 iters 30 iters 18285 18286 18287 Screening Tolerance Information 18288 ------------------------------- 18289 Density screening/tol_rho: 1.00D-10 18290 AO Gaussian exp screening on grid/accAOfunc: 14 18291 CD Gaussian exp screening on grid/accCDfunc: 20 18292 XC Gaussian exp screening on grid/accXCfunc: 20 18293 Schwarz screening/accCoul: 1.00D-08 18294 18295 18296 Superposition of Atomic Density Guess 18297 ------------------------------------- 18298 18299 Sum of atomic energies: -7231.25406038 18300 18301 Non-variational initial energy 18302 ------------------------------ 18303 18304 Total energy = -7231.254059 18305 1-e energy = -9930.471514 18306 2-e energy = 2699.217456 18307 HOMO = -0.458175 18308 LUMO = 0.296206 18309 18310 18311 Symmetry analysis of molecular orbitals - initial 18312 ------------------------------------------------- 18313 18314 Numbering of irreducible representations: 18315 18316 1 ag 2 au 3 b1g 4 b1u 5 b2g 18317 6 b2u 7 b3g 8 b3u 18318 18319 Orbital symmetries: 18320 18321 1 ag 2 ag 3 b1u 4 b3u 5 b2u 18322 6 ag 7 b1u 8 b3u 9 b2u 10 ag 18323 11 b2g 12 b3g 13 b1g 14 ag 15 ag 18324 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 18325 21 b3g 22 b1g 23 ag 24 ag 25 b1u 18326 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 18327 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 18328 36 ag 37 ag 18329 18330 Time after variat. SCF: 1959.8 18331 Time prior to 1st pass: 1959.8 18332 18333 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 18334 Record size in doubles = 12289 No. of grid_pts per rec = 3070 18335 Max. records in memory = 27 Max. recs in file = ********* 18336 18337 18338 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 18339 18340 Symmetry fudging 18341 18342 Memory utilization after 1st SCF pass: 18343 Heap Space remaining (MW): 12.77 12769388 18344 Stack Space remaining (MW): 13.11 13106872 18345 18346 convergence iter energy DeltaE RMS-Dens Diis-err time 18347 ---------------- ----- ----------------- --------- --------- --------- ------ 18348 d= 0,ls=0.0,diis 1 -7233.8580436603 -7.23D+03 1.45D-02 3.10D+00 1962.2 18349 18350 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 18351 18352 Symmetry fudging 18353 d= 0,ls=0.0,diis 2 -7233.8625303355 -4.49D-03 4.80D-03 3.22D-03 1964.7 18354 18355 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 18356 18357 Symmetry fudging 18358 d= 0,ls=0.0,diis 3 -7233.8650151349 -2.48D-03 9.30D-04 8.02D-04 1967.1 18359 18360 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 18361 18362 Symmetry fudging 18363 d= 0,ls=0.0,diis 4 -7233.8650769113 -6.18D-05 4.42D-04 2.24D-05 1969.5 18364 18365 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 18366 18367 Symmetry fudging 18368 d= 0,ls=0.0,diis 5 -7233.8650815565 -4.65D-06 1.67D-04 2.68D-06 1971.9 18369 18370 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 18371 18372 Symmetry fudging 18373 d= 0,ls=0.0,diis 6 -7233.8650819038 -3.47D-07 3.91D-05 1.89D-07 1974.3 18374 18375 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 18376 18377 Symmetry fudging 18378 d= 0,ls=0.0,diis 7 -7233.8650820430 -1.39D-07 2.23D-06 6.13D-10 1976.7 18379 18380 18381 Total DFT energy = -7233.865082043041 18382 One electron energy = -9931.764137906424 18383 Coulomb energy = 2879.367430331201 18384 Exchange-Corr. energy = -181.468374467819 18385 Nuclear repulsion energy = 0.000000000000 18386 18387 Numeric. integr. density = 54.000000163055 18388 18389 Total iterative time = 16.9s 18390 18391 18392 18393 Occupations of the irreducible representations 18394 ---------------------------------------------- 18395 18396 irrep alpha beta 18397 -------- -------- -------- 18398 ag 9.0 9.0 18399 au 0.0 0.0 18400 b1g 2.0 2.0 18401 b1u 4.0 4.0 18402 b2g 2.0 2.0 18403 b2u 4.0 4.0 18404 b3g 2.0 2.0 18405 b3u 4.0 4.0 18406 18407 18408 DFT Final Molecular Orbital Analysis 18409 ------------------------------------ 18410 18411 Vector 17 Occ=2.000000D+00 E=-5.272540D+00 Symmetry=b3u 18412 MO Center= -4.3D-10, 2.1D-19, -2.5D-19, r^2= 1.9D-01 18413 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18414 ----- ------------ --------------- ----- ------------ --------------- 18415 13 1.189098 5 Xe px 10 0.731740 5 Xe px 18416 7 -0.214676 5 Xe px 18417 18418 Vector 18 Occ=2.000000D+00 E=-5.272539D+00 Symmetry=b2u 18419 MO Center= -1.9D-19, 3.8D-10, -1.9D-19, r^2= 1.9D-01 18420 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18421 ----- ------------ --------------- ----- ------------ --------------- 18422 14 1.189098 5 Xe py 11 0.731740 5 Xe py 18423 8 -0.214676 5 Xe py 18424 18425 Vector 19 Occ=2.000000D+00 E=-2.397182D+00 Symmetry=ag 18426 MO Center= -7.7D-18, 2.8D-25, -1.4D-17, r^2= 2.5D-01 18427 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18428 ----- ------------ --------------- ----- ------------ --------------- 18429 33 1.041024 5 Xe dzz 28 -0.762077 5 Xe dxx 18430 27 -0.416756 5 Xe dzz 22 0.305084 5 Xe dxx 18431 31 -0.278946 5 Xe dyy 18432 18433 Vector 20 Occ=2.000000D+00 E=-2.397182D+00 Symmetry=b2g 18434 MO Center= -2.6D-17, -2.9D-30, -2.6D-17, r^2= 2.5D-01 18435 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18436 ----- ------------ --------------- ----- ------------ --------------- 18437 30 1.866710 5 Xe dxz 24 -0.747305 5 Xe dxz 18438 18439 Vector 21 Occ=2.000000D+00 E=-2.397180D+00 Symmetry=b3g 18440 MO Center= 3.7D-27, 2.2D-17, -1.5D-20, r^2= 2.5D-01 18441 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18442 ----- ------------ --------------- ----- ------------ --------------- 18443 32 1.866710 5 Xe dyz 26 -0.747305 5 Xe dyz 18444 18445 Vector 22 Occ=2.000000D+00 E=-2.397179D+00 Symmetry=b1g 18446 MO Center= -1.5D-20, 2.2D-17, 3.7D-27, r^2= 2.5D-01 18447 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18448 ----- ------------ --------------- ----- ------------ --------------- 18449 29 1.866710 5 Xe dxy 23 -0.747305 5 Xe dxy 18450 18451 Vector 23 Occ=2.000000D+00 E=-2.397179D+00 Symmetry=ag 18452 MO Center= -1.0D-17, 4.1D-25, -1.7D-18, r^2= 2.5D-01 18453 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18454 ----- ------------ --------------- ----- ------------ --------------- 18455 31 1.041021 5 Xe dyy 28 -0.762085 5 Xe dxx 18456 25 -0.416755 5 Xe dyy 22 0.305087 5 Xe dxx 18457 33 -0.278937 5 Xe dzz 18458 18459 Vector 24 Occ=2.000000D+00 E=-7.254731D-01 Symmetry=ag 18460 MO Center= -1.3D-10, 1.2D-10, -1.3D-10, r^2= 1.2D+00 18461 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18462 ----- ------------ --------------- ----- ------------ --------------- 18463 5 0.697636 5 Xe s 4 0.608415 5 Xe s 18464 6 -0.437295 5 Xe s 3 -0.285422 5 Xe s 18465 18466 Vector 25 Occ=2.000000D+00 E=-3.391299D-01 Symmetry=b1u 18467 MO Center= 3.7D-20, -3.9D-20, 1.2D-10, r^2= 1.7D+00 18468 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18469 ----- ------------ --------------- ----- ------------ --------------- 18470 18 0.943888 5 Xe pz 15 0.561213 5 Xe pz 18471 12 0.253480 5 Xe pz 21 0.235137 5 Xe pz 18472 18473 Vector 26 Occ=2.000000D+00 E=-3.391193D-01 Symmetry=b3u 18474 MO Center= 1.2D-10, -3.8D-20, 3.6D-20, r^2= 1.7D+00 18475 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18476 ----- ------------ --------------- ----- ------------ --------------- 18477 16 0.943910 5 Xe px 13 0.561222 5 Xe px 18478 10 0.253484 5 Xe px 19 0.235113 5 Xe px 18479 18480 Vector 27 Occ=2.000000D+00 E=-3.391088D-01 Symmetry=b2u 18481 MO Center= 4.0D-20, -1.1D-10, 3.9D-20, r^2= 1.7D+00 18482 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18483 ----- ------------ --------------- ----- ------------ --------------- 18484 17 0.943932 5 Xe py 14 0.561230 5 Xe py 18485 11 0.253487 5 Xe py 20 0.235089 5 Xe py 18486 18487 Vector 28 Occ=0.000000D+00 E= 1.753232D-01 Symmetry=ag 18488 MO Center= -2.6D-09, 9.5D-10, 1.1D-10, r^2= 4.2D+00 18489 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18490 ----- ------------ --------------- ----- ------------ --------------- 18491 6 4.961510 5 Xe s 5 1.740582 5 Xe s 18492 34 -1.235492 5 Xe dxx 37 -1.235573 5 Xe dyy 18493 39 -1.235410 5 Xe dzz 4 0.737375 5 Xe s 18494 28 0.664467 5 Xe dxx 31 0.664440 5 Xe dyy 18495 33 0.664495 5 Xe dzz 3 -0.388448 5 Xe s 18496 18497 Vector 29 Occ=0.000000D+00 E= 2.143935D-01 Symmetry=b1u 18498 MO Center= 5.0D-21, -5.4D-21, -1.0D-10, r^2= 5.0D+00 18499 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18500 ----- ------------ --------------- ----- ------------ --------------- 18501 21 1.339540 5 Xe pz 18 -1.215264 5 Xe pz 18502 15 -0.489828 5 Xe pz 12 -0.209711 5 Xe pz 18503 18504 Vector 30 Occ=0.000000D+00 E= 2.144251D-01 Symmetry=b3u 18505 MO Center= 2.6D-09, -4.1D-20, 5.0D-20, r^2= 5.0D+00 18506 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18507 ----- ------------ --------------- ----- ------------ --------------- 18508 19 1.339545 5 Xe px 16 -1.215247 5 Xe px 18509 13 -0.489818 5 Xe px 10 -0.209707 5 Xe px 18510 18511 Vector 31 Occ=0.000000D+00 E= 2.144566D-01 Symmetry=b2u 18512 MO Center= 2.1D-20, -9.5D-10, 2.1D-20, r^2= 5.0D+00 18513 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18514 ----- ------------ --------------- ----- ------------ --------------- 18515 20 1.339549 5 Xe py 17 -1.215230 5 Xe py 18516 14 -0.489808 5 Xe py 11 -0.209702 5 Xe py 18517 18518 Vector 32 Occ=0.000000D+00 E= 3.039533D-01 Symmetry=ag 18519 MO Center= 1.5D-18, -3.0D-26, 3.5D-18, r^2= 1.9D+00 18520 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18521 ----- ------------ --------------- ----- ------------ --------------- 18522 39 1.013807 5 Xe dzz 34 -0.742048 5 Xe dxx 18523 33 0.345673 5 Xe dzz 37 -0.271486 5 Xe dyy 18524 28 -0.253154 5 Xe dxx 18525 18526 Vector 33 Occ=0.000000D+00 E= 3.039547D-01 Symmetry=b2g 18527 MO Center= 6.3D-18, 4.8D-37, 6.3D-18, r^2= 1.9D+00 18528 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18529 ----- ------------ --------------- ----- ------------ --------------- 18530 36 1.817770 5 Xe dxz 30 0.619943 5 Xe dxz 18531 24 -0.220770 5 Xe dxz 18532 18533 Vector 34 Occ=0.000000D+00 E= 3.039628D-01 Symmetry=b3g 18534 MO Center= -5.5D-28, -5.3D-18, -8.0D-28, r^2= 1.9D+00 18535 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18536 ----- ------------ --------------- ----- ------------ --------------- 18537 38 1.817770 5 Xe dyz 32 0.619943 5 Xe dyz 18538 26 -0.220770 5 Xe dyz 18539 18540 Vector 35 Occ=0.000000D+00 E= 3.039709D-01 Symmetry=b1g 18541 MO Center= -8.5D-28, -5.3D-18, -5.9D-28, r^2= 1.9D+00 18542 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18543 ----- ------------ --------------- ----- ------------ --------------- 18544 35 1.817770 5 Xe dxy 29 0.619942 5 Xe dxy 18545 23 -0.220770 5 Xe dxy 18546 18547 Vector 36 Occ=0.000000D+00 E= 3.039724D-01 Symmetry=ag 18548 MO Center= 2.1D-18, 2.2D-26, 4.1D-19, r^2= 1.9D+00 18549 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18550 ----- ------------ --------------- ----- ------------ --------------- 18551 37 1.013652 5 Xe dyy 34 -0.742155 5 Xe dxx 18552 31 0.345783 5 Xe dyy 39 -0.271770 5 Xe dzz 18553 28 -0.253027 5 Xe dxx 18554 18555 Vector 37 Occ=0.000000D+00 E= 1.170557D+00 Symmetry=ag 18556 MO Center= 4.8D-19, 8.9D-25, 5.3D-19, r^2= 2.8D+00 18557 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18558 ----- ------------ --------------- ----- ------------ --------------- 18559 6 5.821411 5 Xe s 34 -2.749709 5 Xe dxx 18560 37 -2.749715 5 Xe dyy 39 -2.749703 5 Xe dzz 18561 28 1.526592 5 Xe dxx 31 1.526589 5 Xe dyy 18562 33 1.526594 5 Xe dzz 5 -1.373500 5 Xe s 18563 4 1.293116 5 Xe s 2 -0.153055 5 Xe s 18564 18565 18566 center of mass 18567 -------------- 18568 x = 0.00000000 y = 0.00000000 z = 0.00000000 18569 18570 moments of inertia (a.u.) 18571 ------------------ 18572 0.000000000000 0.000000000000 0.000000000000 18573 0.000000000000 0.000000000000 0.000000000000 18574 0.000000000000 0.000000000000 0.000000000000 18575 18576 Multipole analysis of the density 18577 --------------------------------- 18578 18579 L x y z total alpha beta nuclear 18580 - - - - ----- ----- ---- ------- 18581 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 18582 18583 1 1 0 0 0.000000 0.000000 0.000000 0.000000 18584 1 0 1 0 0.000000 0.000000 0.000000 0.000000 18585 1 0 0 1 0.000000 0.000000 0.000000 0.000000 18586 18587 2 2 0 0 -20.693276 -10.346638 -10.346638 0.000000 18588 2 1 1 0 0.000000 0.000000 0.000000 0.000000 18589 2 1 0 1 0.000000 0.000000 0.000000 0.000000 18590 2 0 2 0 -20.693073 -10.346537 -10.346537 0.000000 18591 2 0 1 1 0.000000 0.000000 0.000000 0.000000 18592 2 0 0 2 -20.693479 -10.346740 -10.346740 0.000000 18593 18594 NWChem TDDFT Module 18595 ------------------- 18596 18597 18598 General Information 18599 ------------------- 18600 No. of orbitals : 78 18601 Alpha orbitals : 39 18602 Beta orbitals : 39 18603 Alpha frozen cores : 0 18604 Beta frozen cores : 0 18605 Alpha frozen virtuals : 0 18606 Beta frozen virtuals : 0 18607 Spin multiplicity : 1 18608 Number of AO functions : 39 18609 Use of symmetry is : off 18610 Symmetry adaption is : on 18611 Schwarz screening : 0.10D-07 18612 18613 XC Information 18614 -------------- 18615 Becke 1997 Method XC Potential 18616 Hartree-Fock (Exact) Exchange 0.19 18617 Becke 1997 Exchange Functional 1.00 18618 Becke 1997 Correlation Potential 1.00 18619 18620 TDDFT Information 18621 ----------------- 18622 Calculation type : Tamm-Dancoff TDDFT 18623 Wavefunction type : Restricted singlets & triplets 18624 No. of electrons : 54 18625 Alpha electrons : 27 18626 Beta electrons : 27 18627 No. of roots : 1 18628 Max subspacesize : 4200 18629 Max iterations : 100 18630 Target root : 1 18631 Target symmetry : none 18632 Symmetry restriction : off 18633 Algorithm : Optimal 18634 Davidson threshold : 0.10D-03 18635 18636 Memory Information 18637 ------------------ 18638 Available GA space size is 26212879 doubles 18639 Available MA space size is 26208370 doubles 18640 Length of a trial vector is 324 18641 Algorithm : Incore multiple tensor contraction 18642 Estimated peak GA usage is 4099455 doubles 18643 Estimated peak MA usage is 600 doubles 18644 18645 1 smallest eigenvalue differences (eV) 18646-------------------------------------------------------- 18647 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 18648-------------------------------------------------------- 18649 1 1 27 28 b2u -0.339 0.175 13.998 18650-------------------------------------------------------- 18651 18652 Entering Davidson iterations 18653 Restricted singlet excited states 18654 18655 Iter NTrls NConv DeltaV DeltaE Time 18656 ---- ------ ------ --------- --------- --------- 18657 1 1 0 0.16E-01 0.10+100 6.9 18658 2 2 0 0.77E-02 0.27E-03 6.9 18659 3 3 0 0.25E-03 0.11E-04 6.9 18660 4 4 1 0.71E-05 0.20E-07 6.9 18661 ---- ------ ------ --------- --------- --------- 18662 Convergence criterion met 18663 18664 Ground state ag -7233.865082043041 a.u. 18665 18666 ---------------------------------------------------------------------------- 18667 Root 1 singlet b2u 0.471714385 a.u. 12.8360 eV 18668 ---------------------------------------------------------------------------- 18669 Transition Moments X 0.00000 Y -1.03276 Z 0.00000 18670 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 18671 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 18672 Dipole Oscillator Strength 0.33542 18673 18674 Occ. 27 b2u --- Virt. 28 ag 0.99964 18675 18676 Target root = 1 18677 Target symmetry = none 18678 Ground state energy = -7233.865082043041 18679 Excitation energy = 0.471714384757 18680 Excited state energy = -7233.393367658284 18681 18682 18683 1 smallest eigenvalue differences (eV) 18684-------------------------------------------------------- 18685 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 18686-------------------------------------------------------- 18687 1 1 27 28 b2u -0.339 0.175 13.998 18688-------------------------------------------------------- 18689 18690 Entering Davidson iterations 18691 Restricted triplet excited states 18692 18693 Iter NTrls NConv DeltaV DeltaE Time 18694 ---- ------ ------ --------- --------- --------- 18695 1 1 0 0.29E-01 0.10+100 6.9 18696 2 2 0 0.19E-02 0.10E-02 6.9 18697 3 3 0 0.15E-02 0.22E-04 6.9 18698 4 4 0 0.11E-03 0.23E-05 6.9 18699 5 5 1 0.43E-06 0.28E-08 6.9 18700 ---- ------ ------ --------- --------- --------- 18701 Convergence criterion met 18702 18703 Ground state ag -7233.865082043041 a.u. 18704 18705 ---------------------------------------------------------------------------- 18706 Root 1 triplet b2u 0.458828906 a.u. 12.4854 eV 18707 ---------------------------------------------------------------------------- 18708 Transition Moments Spin forbidden 18709 Oscillator Strength Spin forbidden 18710 18711 Occ. 27 b2u --- Virt. 28 ag -0.99876 18712 18713 Target root = 1 18714 Target symmetry = none 18715 Ground state energy = -7233.865082043041 18716 Excitation energy = 0.458828905568 18717 Excited state energy = -7233.406253137473 18718 18719 18720 Task times cpu: 80.9s wall: 81.0s 18721 18722 18723 NWChem Input Module 18724 ------------------- 18725 18726 18727 18728 NWChem DFT Module 18729 ----------------- 18730 18731 18732 18733 18734 Summary of "ao basis" -> "ao basis" (cartesian) 18735 ------------------------------------------------------------------------------ 18736 Tag Description Shells Functions and Types 18737 ---------------- ------------------------------ ------ --------------------- 18738 Xe user specified 14 39 6s5p3d 18739 18740 18741 Symmetry analysis of basis 18742 -------------------------- 18743 18744 ag 15 18745 au 0 18746 b1g 3 18747 b1u 5 18748 b2g 3 18749 b2u 5 18750 b3g 3 18751 b3u 5 18752 18753 Caching 1-el integrals 18754 18755 General Information 18756 ------------------- 18757 SCF calculation type: DFT 18758 Wavefunction type: closed shell. 18759 No. of atoms : 5 18760 No. of electrons : 54 18761 Alpha electrons : 27 18762 Beta electrons : 27 18763 Charge : 0 18764 Spin multiplicity: 1 18765 Use of symmetry is: off; symmetry adaption is: on 18766 Maximum number of iterations: 30 18767 AO basis - number of functions: 39 18768 number of shells: 14 18769 Convergence on energy requested: 1.00D-06 18770 Convergence on density requested: 1.00D-05 18771 Convergence on gradient requested: 5.00D-04 18772 18773 XC Information 18774 -------------- 18775 Becke 1997-1 Method XC Potential 18776 Hartree-Fock (Exact) Exchange 0.210 18777 Becke 1997-1 Exchange Functional 1.000 18778 Becke 1997-1 Correlation Potential 1.000 18779 18780 Grid Information 18781 ---------------- 18782 Grid used for XC integration: medium 18783 Radial quadrature: Mura-Knowles 18784 Angular quadrature: Lebedev. 18785 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 18786 --- ---------- --------- --------- --------- 18787 bq 0.00 0 0.0 0 18788 Xe 1.40 123 6.0 590 18789 Grid pruning is: on 18790 Number of quadrature shells: 123 18791 Spatial weights used: Erf1 18792 18793 Convergence Information 18794 ----------------------- 18795 Convergence aids based upon iterative change in 18796 total energy or number of iterations. 18797 Levelshifting, if invoked, occurs when the 18798 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 18799 DIIS, if invoked, will attempt to extrapolate 18800 using up to (NFOCK): 10 stored Fock matrices. 18801 18802 Damping( 0%) Levelshifting(0.5) DIIS 18803 --------------- ------------------- --------------- 18804 dE on: start ASAP start 18805 dE off: 2 iters 30 iters 30 iters 18806 18807 18808 Screening Tolerance Information 18809 ------------------------------- 18810 Density screening/tol_rho: 1.00D-10 18811 AO Gaussian exp screening on grid/accAOfunc: 14 18812 CD Gaussian exp screening on grid/accCDfunc: 20 18813 XC Gaussian exp screening on grid/accXCfunc: 20 18814 Schwarz screening/accCoul: 1.00D-08 18815 18816 18817 Superposition of Atomic Density Guess 18818 ------------------------------------- 18819 18820 Sum of atomic energies: -7231.25406038 18821 18822 Non-variational initial energy 18823 ------------------------------ 18824 18825 Total energy = -7231.254059 18826 1-e energy = -9930.471514 18827 2-e energy = 2699.217456 18828 HOMO = -0.458175 18829 LUMO = 0.296206 18830 18831 18832 Symmetry analysis of molecular orbitals - initial 18833 ------------------------------------------------- 18834 18835 Numbering of irreducible representations: 18836 18837 1 ag 2 au 3 b1g 4 b1u 5 b2g 18838 6 b2u 7 b3g 8 b3u 18839 18840 Orbital symmetries: 18841 18842 1 ag 2 ag 3 b1u 4 b3u 5 b2u 18843 6 ag 7 b1u 8 b3u 9 b2u 10 ag 18844 11 b2g 12 b3g 13 b1g 14 ag 15 ag 18845 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 18846 21 b3g 22 b1g 23 ag 24 ag 25 b1u 18847 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 18848 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 18849 36 ag 37 ag 18850 18851 Time after variat. SCF: 2040.8 18852 Time prior to 1st pass: 2040.8 18853 18854 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 18855 Record size in doubles = 12289 No. of grid_pts per rec = 3070 18856 Max. records in memory = 27 Max. recs in file = ********* 18857 18858 18859 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 18860 18861 Symmetry fudging 18862 18863 Memory utilization after 1st SCF pass: 18864 Heap Space remaining (MW): 12.77 12769388 18865 Stack Space remaining (MW): 13.11 13106872 18866 18867 convergence iter energy DeltaE RMS-Dens Diis-err time 18868 ---------------- ----- ----------------- --------- --------- --------- ------ 18869 d= 0,ls=0.0,diis 1 -7233.7341575003 -7.23D+03 1.36D-02 2.78D+00 2043.2 18870 18871 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 18872 18873 Symmetry fudging 18874 d= 0,ls=0.0,diis 2 -7233.7383936443 -4.24D-03 4.18D-03 2.52D-03 2045.6 18875 18876 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 18877 18878 Symmetry fudging 18879 d= 0,ls=0.0,diis 3 -7233.7402151153 -1.82D-03 8.02D-04 6.07D-04 2048.0 18880 18881 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 18882 18883 Symmetry fudging 18884 d= 0,ls=0.0,diis 4 -7233.7402624537 -4.73D-05 3.82D-04 1.77D-05 2050.4 18885 18886 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 18887 18888 Symmetry fudging 18889 d= 0,ls=0.0,diis 5 -7233.7402662685 -3.81D-06 1.35D-04 1.83D-06 2052.8 18890 18891 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 18892 18893 Symmetry fudging 18894 d= 0,ls=0.0,diis 6 -7233.7402664547 -1.86D-07 3.19D-05 1.27D-07 2055.2 18895 18896 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 18897 18898 Symmetry fudging 18899 d= 0,ls=0.0,diis 7 -7233.7402665586 -1.04D-07 1.86D-06 4.27D-10 2057.6 18900 18901 18902 Total DFT energy = -7233.740266558595 18903 One electron energy = -9931.611450979019 18904 Coulomb energy = 2879.210979950150 18905 Exchange-Corr. energy = -181.339795529727 18906 Nuclear repulsion energy = 0.000000000000 18907 18908 Numeric. integr. density = 54.000000163444 18909 18910 Total iterative time = 16.9s 18911 18912 18913 18914 Occupations of the irreducible representations 18915 ---------------------------------------------- 18916 18917 irrep alpha beta 18918 -------- -------- -------- 18919 ag 9.0 9.0 18920 au 0.0 0.0 18921 b1g 2.0 2.0 18922 b1u 4.0 4.0 18923 b2g 2.0 2.0 18924 b2u 4.0 4.0 18925 b3g 2.0 2.0 18926 b3u 4.0 4.0 18927 18928 18929 DFT Final Molecular Orbital Analysis 18930 ------------------------------------ 18931 18932 Vector 17 Occ=2.000000D+00 E=-5.284243D+00 Symmetry=b3u 18933 MO Center= -4.2D-12, 2.7D-23, -3.1D-23, r^2= 1.9D-01 18934 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18935 ----- ------------ --------------- ----- ------------ --------------- 18936 13 1.188990 5 Xe px 10 0.731707 5 Xe px 18937 7 -0.214675 5 Xe px 18938 18939 Vector 18 Occ=2.000000D+00 E=-5.284242D+00 Symmetry=b2u 18940 MO Center= -2.4D-23, 3.7D-12, -2.4D-23, r^2= 1.9D-01 18941 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18942 ----- ------------ --------------- ----- ------------ --------------- 18943 14 1.188990 5 Xe py 11 0.731707 5 Xe py 18944 8 -0.214675 5 Xe py 18945 18946 Vector 19 Occ=2.000000D+00 E=-2.402473D+00 Symmetry=ag 18947 MO Center= -3.4D-28, -1.3D-29, 5.2D-28, r^2= 2.5D-01 18948 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18949 ----- ------------ --------------- ----- ------------ --------------- 18950 33 1.040947 5 Xe dzz 28 -0.762026 5 Xe dxx 18951 27 -0.416761 5 Xe dzz 22 0.305090 5 Xe dxx 18952 31 -0.278920 5 Xe dyy 18953 18954 Vector 20 Occ=2.000000D+00 E=-2.402473D+00 Symmetry=b2g 18955 MO Center= -9.5D-24, -2.3D-35, -8.6D-24, r^2= 2.5D-01 18956 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18957 ----- ------------ --------------- ----- ------------ --------------- 18958 30 1.866575 5 Xe dxz 24 -0.747315 5 Xe dxz 18959 18960 Vector 21 Occ=2.000000D+00 E=-2.402471D+00 Symmetry=b3g 18961 MO Center= 1.9D-35, 8.5D-24, -7.5D-24, r^2= 2.5D-01 18962 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18963 ----- ------------ --------------- ----- ------------ --------------- 18964 32 1.866575 5 Xe dyz 26 -0.747315 5 Xe dyz 18965 18966 Vector 22 Occ=2.000000D+00 E=-2.402470D+00 Symmetry=b1g 18967 MO Center= -7.2D-24, 7.4D-24, 1.9D-35, r^2= 2.5D-01 18968 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18969 ----- ------------ --------------- ----- ------------ --------------- 18970 29 1.866575 5 Xe dxy 23 -0.747315 5 Xe dxy 18971 18972 Vector 23 Occ=2.000000D+00 E=-2.402470D+00 Symmetry=ag 18973 MO Center= 3.7D-28, 8.4D-28, 1.9D-28, r^2= 2.5D-01 18974 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18975 ----- ------------ --------------- ----- ------------ --------------- 18976 31 1.040947 5 Xe dyy 28 -0.762026 5 Xe dxx 18977 25 -0.416761 5 Xe dyy 22 0.305090 5 Xe dxx 18978 33 -0.278921 5 Xe dzz 18979 18980 Vector 24 Occ=2.000000D+00 E=-7.298328D-01 Symmetry=ag 18981 MO Center= -1.3D-10, 1.2D-10, -1.3D-10, r^2= 1.2D+00 18982 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18983 ----- ------------ --------------- ----- ------------ --------------- 18984 5 0.697318 5 Xe s 4 0.604766 5 Xe s 18985 6 -0.441082 5 Xe s 3 -0.285028 5 Xe s 18986 18987 Vector 25 Occ=2.000000D+00 E=-3.415689D-01 Symmetry=b1u 18988 MO Center= -5.5D-21, 4.7D-21, 1.3D-10, r^2= 1.7D+00 18989 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18990 ----- ------------ --------------- ----- ------------ --------------- 18991 18 0.942767 5 Xe pz 15 0.560906 5 Xe pz 18992 12 0.253371 5 Xe pz 21 0.236372 5 Xe pz 18993 18994 Vector 26 Occ=2.000000D+00 E=-3.415583D-01 Symmetry=b3u 18995 MO Center= 1.3D-10, 4.6D-21, -5.5D-21, r^2= 1.7D+00 18996 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18997 ----- ------------ --------------- ----- ------------ --------------- 18998 16 0.942789 5 Xe px 13 0.560915 5 Xe px 18999 10 0.253375 5 Xe px 19 0.236348 5 Xe px 19000 19001 Vector 27 Occ=2.000000D+00 E=-3.415478D-01 Symmetry=b2u 19002 MO Center= -4.3D-21, -1.2D-10, -4.3D-21, r^2= 1.7D+00 19003 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19004 ----- ------------ --------------- ----- ------------ --------------- 19005 17 0.942811 5 Xe py 14 0.560924 5 Xe py 19006 11 0.253379 5 Xe py 20 0.236324 5 Xe py 19007 19008 Vector 28 Occ=0.000000D+00 E= 1.762772D-01 Symmetry=ag 19009 MO Center= -2.2D-09, 7.2D-10, 4.0D-11, r^2= 4.2D+00 19010 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19011 ----- ------------ --------------- ----- ------------ --------------- 19012 6 4.968736 5 Xe s 5 1.740176 5 Xe s 19013 34 -1.238977 5 Xe dxx 37 -1.239057 5 Xe dyy 19014 39 -1.238898 5 Xe dzz 4 0.737308 5 Xe s 19015 28 0.665296 5 Xe dxx 31 0.665269 5 Xe dyy 19016 33 0.665323 5 Xe dzz 3 -0.388475 5 Xe s 19017 19018 Vector 29 Occ=0.000000D+00 E= 2.165744D-01 Symmetry=b1u 19019 MO Center= -4.8D-22, 3.8D-22, -4.0D-11, r^2= 5.0D+00 19020 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19021 ----- ------------ --------------- ----- ------------ --------------- 19022 21 1.339323 5 Xe pz 18 -1.216135 5 Xe pz 19023 15 -0.490439 5 Xe pz 12 -0.209999 5 Xe pz 19024 19025 Vector 30 Occ=0.000000D+00 E= 2.166060D-01 Symmetry=b3u 19026 MO Center= 2.2D-09, -3.0D-20, 3.7D-20, r^2= 5.0D+00 19027 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19028 ----- ------------ --------------- ----- ------------ --------------- 19029 19 1.339328 5 Xe px 16 -1.216118 5 Xe px 19030 13 -0.490429 5 Xe px 10 -0.209994 5 Xe px 19031 19032 Vector 31 Occ=0.000000D+00 E= 2.166376D-01 Symmetry=b2u 19033 MO Center= 1.0D-20, -7.2D-10, 1.0D-20, r^2= 5.0D+00 19034 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19035 ----- ------------ --------------- ----- ------------ --------------- 19036 20 1.339332 5 Xe py 17 -1.216101 5 Xe py 19037 14 -0.490419 5 Xe py 11 -0.209989 5 Xe py 19038 19039 Vector 32 Occ=0.000000D+00 E= 3.073347D-01 Symmetry=ag 19040 MO Center= 1.8D-25, -1.6D-26, 3.4D-27, r^2= 1.9D+00 19041 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19042 ----- ------------ --------------- ----- ------------ --------------- 19043 39 1.013804 5 Xe dzz 34 -0.742043 5 Xe dxx 19044 33 0.345899 5 Xe dzz 37 -0.271492 5 Xe dyy 19045 28 -0.253316 5 Xe dxx 19046 19047 Vector 33 Occ=0.000000D+00 E= 3.073362D-01 Symmetry=b2g 19048 MO Center= -8.5D-36, 2.0D-36, -9.7D-35, r^2= 1.9D+00 19049 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19050 ----- ------------ --------------- ----- ------------ --------------- 19051 36 1.817765 5 Xe dxz 30 0.620345 5 Xe dxz 19052 24 -0.220944 5 Xe dxz 19053 19054 Vector 34 Occ=0.000000D+00 E= 3.073443D-01 Symmetry=b3g 19055 MO Center= 6.6D-38, 6.2D-36, -1.5D-35, r^2= 1.9D+00 19056 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19057 ----- ------------ --------------- ----- ------------ --------------- 19058 38 1.817765 5 Xe dyz 32 0.620345 5 Xe dyz 19059 26 -0.220944 5 Xe dyz 19060 19061 Vector 35 Occ=0.000000D+00 E= 3.073524D-01 Symmetry=b1g 19062 MO Center= -2.2D-35, 1.3D-34, 1.7D-36, r^2= 1.9D+00 19063 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19064 ----- ------------ --------------- ----- ------------ --------------- 19065 35 1.817765 5 Xe dxy 29 0.620345 5 Xe dxy 19066 23 -0.220944 5 Xe dxy 19067 19068 Vector 36 Occ=0.000000D+00 E= 3.073538D-01 Symmetry=ag 19069 MO Center= 6.1D-26, -7.8D-27, 7.9D-27, r^2= 1.9D+00 19070 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19071 ----- ------------ --------------- ----- ------------ --------------- 19072 37 1.013649 5 Xe dyy 34 -0.742156 5 Xe dxx 19073 31 0.346006 5 Xe dyy 39 -0.271763 5 Xe dzz 19074 28 -0.253193 5 Xe dxx 19075 19076 Vector 37 Occ=0.000000D+00 E= 1.175371D+00 Symmetry=ag 19077 MO Center= 5.7D-24, 6.9D-26, -1.4D-25, r^2= 2.8D+00 19078 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19079 ----- ------------ --------------- ----- ------------ --------------- 19080 6 5.816236 5 Xe s 34 -2.749092 5 Xe dxx 19081 37 -2.749098 5 Xe dyy 39 -2.749086 5 Xe dzz 19082 28 1.529519 5 Xe dxx 31 1.529516 5 Xe dyy 19083 33 1.529521 5 Xe dzz 5 -1.378889 5 Xe s 19084 4 1.298977 5 Xe s 2 -0.152949 5 Xe s 19085 19086 19087 center of mass 19088 -------------- 19089 x = 0.00000000 y = 0.00000000 z = 0.00000000 19090 19091 moments of inertia (a.u.) 19092 ------------------ 19093 0.000000000000 0.000000000000 0.000000000000 19094 0.000000000000 0.000000000000 0.000000000000 19095 0.000000000000 0.000000000000 0.000000000000 19096 19097 Multipole analysis of the density 19098 --------------------------------- 19099 19100 L x y z total alpha beta nuclear 19101 - - - - ----- ----- ---- ------- 19102 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 19103 19104 1 1 0 0 0.000000 0.000000 0.000000 0.000000 19105 1 0 1 0 0.000000 0.000000 0.000000 0.000000 19106 1 0 0 1 0.000000 0.000000 0.000000 0.000000 19107 19108 2 2 0 0 -20.716135 -10.358067 -10.358067 0.000000 19109 2 1 1 0 0.000000 0.000000 0.000000 0.000000 19110 2 1 0 1 0.000000 0.000000 0.000000 0.000000 19111 2 0 2 0 -20.715931 -10.357966 -10.357966 0.000000 19112 2 0 1 1 0.000000 0.000000 0.000000 0.000000 19113 2 0 0 2 -20.716338 -10.358169 -10.358169 0.000000 19114 19115 NWChem TDDFT Module 19116 ------------------- 19117 19118 19119 General Information 19120 ------------------- 19121 No. of orbitals : 78 19122 Alpha orbitals : 39 19123 Beta orbitals : 39 19124 Alpha frozen cores : 0 19125 Beta frozen cores : 0 19126 Alpha frozen virtuals : 0 19127 Beta frozen virtuals : 0 19128 Spin multiplicity : 1 19129 Number of AO functions : 39 19130 Use of symmetry is : off 19131 Symmetry adaption is : on 19132 Schwarz screening : 0.10D-07 19133 19134 XC Information 19135 -------------- 19136 Becke 1997-1 Method XC Potential 19137 Hartree-Fock (Exact) Exchange 0.21 19138 Becke 1997-1 Exchange Functional 1.00 19139 Becke 1997-1 Correlation Potential 1.00 19140 19141 TDDFT Information 19142 ----------------- 19143 Calculation type : Tamm-Dancoff TDDFT 19144 Wavefunction type : Restricted singlets & triplets 19145 No. of electrons : 54 19146 Alpha electrons : 27 19147 Beta electrons : 27 19148 No. of roots : 1 19149 Max subspacesize : 4200 19150 Max iterations : 100 19151 Target root : 1 19152 Target symmetry : none 19153 Symmetry restriction : off 19154 Algorithm : Optimal 19155 Davidson threshold : 0.10D-03 19156 19157 Memory Information 19158 ------------------ 19159 Available GA space size is 26212879 doubles 19160 Available MA space size is 26208370 doubles 19161 Length of a trial vector is 324 19162 Algorithm : Incore multiple tensor contraction 19163 Estimated peak GA usage is 4099455 doubles 19164 Estimated peak MA usage is 600 doubles 19165 19166 1 smallest eigenvalue differences (eV) 19167-------------------------------------------------------- 19168 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 19169-------------------------------------------------------- 19170 1 1 27 28 b2u -0.342 0.176 14.091 19171-------------------------------------------------------- 19172 19173 Entering Davidson iterations 19174 Restricted singlet excited states 19175 19176 Iter NTrls NConv DeltaV DeltaE Time 19177 ---- ------ ------ --------- --------- --------- 19178 1 1 0 0.16E-01 0.10+100 6.9 19179 2 2 0 0.75E-02 0.28E-03 6.9 19180 3 3 0 0.25E-03 0.11E-04 6.9 19181 4 4 1 0.78E-05 0.20E-07 6.9 19182 ---- ------ ------ --------- --------- --------- 19183 Convergence criterion met 19184 19185 Ground state ag -7233.740266558595 a.u. 19186 19187 ---------------------------------------------------------------------------- 19188 Root 1 singlet b2u 0.471335736 a.u. 12.8257 eV 19189 ---------------------------------------------------------------------------- 19190 Transition Moments X 0.00000 Y 1.03253 Z 0.00000 19191 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 19192 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 19193 Dipole Oscillator Strength 0.33500 19194 19195 Occ. 27 b2u --- Virt. 28 ag -0.99962 19196 19197 Target root = 1 19198 Target symmetry = none 19199 Ground state energy = -7233.740266558595 19200 Excitation energy = 0.471335735950 19201 Excited state energy = -7233.268930822645 19202 19203 19204 1 smallest eigenvalue differences (eV) 19205-------------------------------------------------------- 19206 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 19207-------------------------------------------------------- 19208 1 1 27 28 b2u -0.342 0.176 14.091 19209-------------------------------------------------------- 19210 19211 Entering Davidson iterations 19212 Restricted triplet excited states 19213 19214 Iter NTrls NConv DeltaV DeltaE Time 19215 ---- ------ ------ --------- --------- --------- 19216 1 1 0 0.30E-01 0.10+100 6.8 19217 2 2 0 0.16E-02 0.11E-02 6.8 19218 3 3 0 0.12E-02 0.99E-05 6.8 19219 4 4 0 0.14E-03 0.20E-05 6.8 19220 5 5 1 0.56E-06 0.43E-08 6.8 19221 ---- ------ ------ --------- --------- --------- 19222 Convergence criterion met 19223 19224 Ground state ag -7233.740266558595 a.u. 19225 19226 ---------------------------------------------------------------------------- 19227 Root 1 triplet b2u 0.460016893 a.u. 12.5177 eV 19228 ---------------------------------------------------------------------------- 19229 Transition Moments Spin forbidden 19230 Oscillator Strength Spin forbidden 19231 19232 Occ. 27 b2u --- Virt. 28 ag -0.99901 19233 19234 Target root = 1 19235 Target symmetry = none 19236 Ground state energy = -7233.740266558595 19237 Excitation energy = 0.460016892544 19238 Excited state energy = -7233.280249666052 19239 19240 19241 Task times cpu: 80.5s wall: 80.6s 19242 19243 19244 NWChem Input Module 19245 ------------------- 19246 19247 19248 19249 NWChem DFT Module 19250 ----------------- 19251 19252 19253 19254 19255 Summary of "ao basis" -> "ao basis" (cartesian) 19256 ------------------------------------------------------------------------------ 19257 Tag Description Shells Functions and Types 19258 ---------------- ------------------------------ ------ --------------------- 19259 Xe user specified 14 39 6s5p3d 19260 19261 19262 Symmetry analysis of basis 19263 -------------------------- 19264 19265 ag 15 19266 au 0 19267 b1g 3 19268 b1u 5 19269 b2g 3 19270 b2u 5 19271 b3g 3 19272 b3u 5 19273 19274 Caching 1-el integrals 19275 19276 General Information 19277 ------------------- 19278 SCF calculation type: DFT 19279 Wavefunction type: closed shell. 19280 No. of atoms : 5 19281 No. of electrons : 54 19282 Alpha electrons : 27 19283 Beta electrons : 27 19284 Charge : 0 19285 Spin multiplicity: 1 19286 Use of symmetry is: off; symmetry adaption is: on 19287 Maximum number of iterations: 30 19288 AO basis - number of functions: 39 19289 number of shells: 14 19290 Convergence on energy requested: 1.00D-06 19291 Convergence on density requested: 1.00D-05 19292 Convergence on gradient requested: 5.00D-04 19293 19294 XC Information 19295 -------------- 19296 Becke 97-2 Method XC Functional 19297 Hartree-Fock (Exact) Exchange 0.210 19298 Becke 1997-2 Exchange Functional 1.000 19299 Becke 1997-2 Correlation Potential 1.000 19300 19301 Grid Information 19302 ---------------- 19303 Grid used for XC integration: medium 19304 Radial quadrature: Mura-Knowles 19305 Angular quadrature: Lebedev. 19306 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 19307 --- ---------- --------- --------- --------- 19308 bq 0.00 0 0.0 0 19309 Xe 1.40 123 6.0 590 19310 Grid pruning is: on 19311 Number of quadrature shells: 123 19312 Spatial weights used: Erf1 19313 19314 Convergence Information 19315 ----------------------- 19316 Convergence aids based upon iterative change in 19317 total energy or number of iterations. 19318 Levelshifting, if invoked, occurs when the 19319 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 19320 DIIS, if invoked, will attempt to extrapolate 19321 using up to (NFOCK): 10 stored Fock matrices. 19322 19323 Damping( 0%) Levelshifting(0.5) DIIS 19324 --------------- ------------------- --------------- 19325 dE on: start ASAP start 19326 dE off: 2 iters 30 iters 30 iters 19327 19328 19329 Screening Tolerance Information 19330 ------------------------------- 19331 Density screening/tol_rho: 1.00D-10 19332 AO Gaussian exp screening on grid/accAOfunc: 14 19333 CD Gaussian exp screening on grid/accCDfunc: 20 19334 XC Gaussian exp screening on grid/accXCfunc: 20 19335 Schwarz screening/accCoul: 1.00D-08 19336 19337 19338 Superposition of Atomic Density Guess 19339 ------------------------------------- 19340 19341 Sum of atomic energies: -7231.25406038 19342 19343 Non-variational initial energy 19344 ------------------------------ 19345 19346 Total energy = -7231.254059 19347 1-e energy = -9930.471514 19348 2-e energy = 2699.217456 19349 HOMO = -0.458175 19350 LUMO = 0.296206 19351 19352 19353 Symmetry analysis of molecular orbitals - initial 19354 ------------------------------------------------- 19355 19356 Numbering of irreducible representations: 19357 19358 1 ag 2 au 3 b1g 4 b1u 5 b2g 19359 6 b2u 7 b3g 8 b3u 19360 19361 Orbital symmetries: 19362 19363 1 ag 2 ag 3 b1u 4 b3u 5 b2u 19364 6 ag 7 b1u 8 b3u 9 b2u 10 ag 19365 11 b2g 12 b3g 13 b1g 14 ag 15 ag 19366 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 19367 21 b3g 22 b1g 23 ag 24 ag 25 b1u 19368 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 19369 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 19370 36 ag 37 ag 19371 19372 Time after variat. SCF: 2121.3 19373 Time prior to 1st pass: 2121.3 19374 19375 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 19376 Record size in doubles = 12289 No. of grid_pts per rec = 3070 19377 Max. records in memory = 27 Max. recs in file = ********* 19378 19379 19380 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 19381 19382 Symmetry fudging 19383 19384 Memory utilization after 1st SCF pass: 19385 Heap Space remaining (MW): 12.77 12769388 19386 Stack Space remaining (MW): 13.11 13106872 19387 19388 convergence iter energy DeltaE RMS-Dens Diis-err time 19389 ---------------- ----- ----------------- --------- --------- --------- ------ 19390 d= 0,ls=0.0,diis 1 -7236.0329696128 -7.24D+03 1.77D-02 3.26D+00 2123.7 19391 19392 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 19393 19394 Symmetry fudging 19395 d= 0,ls=0.0,diis 2 -7236.0375377859 -4.57D-03 6.72D-03 6.68D-03 2126.1 19396 19397 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 19398 19399 Symmetry fudging 19400 d= 0,ls=0.0,diis 3 -7236.0405931507 -3.06D-03 1.45D-03 1.57D-03 2128.5 19401 19402 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 19403 19404 Symmetry fudging 19405 d= 0,ls=0.0,diis 4 -7236.0407137829 -1.21D-04 5.30D-04 2.47D-05 2130.9 19406 19407 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 19408 19409 Symmetry fudging 19410 d= 0,ls=0.0,diis 5 -7236.0407185428 -4.76D-06 2.27D-04 4.66D-06 2133.3 19411 19412 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 19413 19414 Symmetry fudging 19415 d= 0,ls=0.0,diis 6 -7236.0407194066 -8.64D-07 4.78D-05 2.71D-07 2135.7 19416 19417 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 19418 19419 Symmetry fudging 19420 d= 0,ls=0.0,diis 7 -7236.0407195867 -1.80D-07 2.63D-06 8.19D-10 2138.1 19421 19422 19423 Total DFT energy = -7236.040719586736 19424 One electron energy = -9932.873295159688 19425 Coulomb energy = 2880.515975167588 19426 Exchange-Corr. energy = -183.683399594635 19427 Nuclear repulsion energy = 0.000000000000 19428 19429 Numeric. integr. density = 54.000000161038 19430 19431 Total iterative time = 16.8s 19432 19433 19434 19435 Occupations of the irreducible representations 19436 ---------------------------------------------- 19437 19438 irrep alpha beta 19439 -------- -------- -------- 19440 ag 9.0 9.0 19441 au 0.0 0.0 19442 b1g 2.0 2.0 19443 b1u 4.0 4.0 19444 b2g 2.0 2.0 19445 b2u 4.0 4.0 19446 b3g 2.0 2.0 19447 b3u 4.0 4.0 19448 19449 19450 DFT Final Molecular Orbital Analysis 19451 ------------------------------------ 19452 19453 Vector 17 Occ=2.000000D+00 E=-5.317552D+00 Symmetry=b3u 19454 MO Center= 1.7D-13, 5.1D-24, -6.0D-24, r^2= 1.9D-01 19455 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19456 ----- ------------ --------------- ----- ------------ --------------- 19457 13 1.190423 5 Xe px 10 0.731375 5 Xe px 19458 7 -0.214364 5 Xe px 19459 19460 Vector 18 Occ=2.000000D+00 E=-5.317550D+00 Symmetry=b2u 19461 MO Center= -4.7D-24, -1.6D-13, -5.0D-24, r^2= 1.9D-01 19462 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19463 ----- ------------ --------------- ----- ------------ --------------- 19464 14 1.190423 5 Xe py 11 0.731375 5 Xe py 19465 8 -0.214364 5 Xe py 19466 19467 Vector 19 Occ=2.000000D+00 E=-2.428674D+00 Symmetry=ag 19468 MO Center= -3.1D-28, 7.6D-19, 4.6D-28, r^2= 2.5D-01 19469 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19470 ----- ------------ --------------- ----- ------------ --------------- 19471 33 1.041840 5 Xe dzz 28 -0.762668 5 Xe dxx 19472 27 -0.416156 5 Xe dzz 22 0.304643 5 Xe dxx 19473 31 -0.279171 5 Xe dyy 19474 19475 Vector 20 Occ=2.000000D+00 E=-2.428674D+00 Symmetry=b2g 19476 MO Center= -8.1D-24, -4.4D-29, -7.8D-24, r^2= 2.5D-01 19477 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19478 ----- ------------ --------------- ----- ------------ --------------- 19479 30 1.868169 5 Xe dxz 24 -0.746228 5 Xe dxz 19480 19481 Vector 21 Occ=2.000000D+00 E=-2.428672D+00 Symmetry=b3g 19482 MO Center= 2.9D-36, 7.4D-24, -1.9D-17, r^2= 2.5D-01 19483 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19484 ----- ------------ --------------- ----- ------------ --------------- 19485 32 1.868169 5 Xe dyz 26 -0.746229 5 Xe dyz 19486 19487 Vector 22 Occ=2.000000D+00 E=-2.428671D+00 Symmetry=b1g 19488 MO Center= -2.0D-17, 6.7D-24, 2.5D-36, r^2= 2.5D-01 19489 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19490 ----- ------------ --------------- ----- ------------ --------------- 19491 29 1.868170 5 Xe dxy 23 -0.746229 5 Xe dxy 19492 19493 Vector 23 Occ=2.000000D+00 E=-2.428671D+00 Symmetry=ag 19494 MO Center= -9.7D-29, 1.1D-17, -1.2D-29, r^2= 2.5D-01 19495 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19496 ----- ------------ --------------- ----- ------------ --------------- 19497 31 1.041833 5 Xe dyy 28 -0.762686 5 Xe dxx 19498 25 -0.416154 5 Xe dyy 22 0.304650 5 Xe dxx 19499 33 -0.279147 5 Xe dzz 19500 19501 Vector 24 Occ=2.000000D+00 E=-7.318467D-01 Symmetry=ag 19502 MO Center= -8.5D-11, 8.5D-11, -8.6D-11, r^2= 1.2D+00 19503 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19504 ----- ------------ --------------- ----- ------------ --------------- 19505 5 0.696608 5 Xe s 4 0.621900 5 Xe s 19506 6 -0.432545 5 Xe s 3 -0.285361 5 Xe s 19507 19508 Vector 25 Occ=2.000000D+00 E=-3.423413D-01 Symmetry=b1u 19509 MO Center= -2.3D-21, 1.9D-21, 8.6D-11, r^2= 1.7D+00 19510 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19511 ----- ------------ --------------- ----- ------------ --------------- 19512 18 0.949728 5 Xe pz 15 0.561867 5 Xe pz 19513 12 0.253175 5 Xe pz 21 0.228681 5 Xe pz 19514 19515 Vector 26 Occ=2.000000D+00 E=-3.423309D-01 Symmetry=b3u 19516 MO Center= 8.5D-11, 1.8D-21, -2.3D-21, r^2= 1.7D+00 19517 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19518 ----- ------------ --------------- ----- ------------ --------------- 19519 16 0.949749 5 Xe px 13 0.561875 5 Xe px 19520 10 0.253179 5 Xe px 19 0.228657 5 Xe px 19521 19522 Vector 27 Occ=2.000000D+00 E=-3.423205D-01 Symmetry=b2u 19523 MO Center= -1.8D-21, -8.4D-11, -1.8D-21, r^2= 1.7D+00 19524 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19525 ----- ------------ --------------- ----- ------------ --------------- 19526 17 0.949771 5 Xe py 14 0.561884 5 Xe py 19527 11 0.253182 5 Xe py 20 0.228633 5 Xe py 19528 19529 Vector 28 Occ=0.000000D+00 E= 1.813935D-01 Symmetry=ag 19530 MO Center= -2.9D-09, 9.6D-10, 4.7D-10, r^2= 4.2D+00 19531 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19532 ----- ------------ --------------- ----- ------------ --------------- 19533 6 4.933797 5 Xe s 5 1.745214 5 Xe s 19534 34 -1.222110 5 Xe dxx 37 -1.222195 5 Xe dyy 19535 39 -1.222026 5 Xe dzz 4 0.731287 5 Xe s 19536 28 0.658062 5 Xe dxx 31 0.658034 5 Xe dyy 19537 33 0.658091 5 Xe dzz 3 -0.387733 5 Xe s 19538 19539 Vector 29 Occ=0.000000D+00 E= 2.199009D-01 Symmetry=b1u 19540 MO Center= -4.5D-21, 3.3D-21, -4.7D-10, r^2= 5.0D+00 19541 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19542 ----- ------------ --------------- ----- ------------ --------------- 19543 21 1.340656 5 Xe pz 18 -1.210696 5 Xe pz 19544 15 -0.485951 5 Xe pz 12 -0.207557 5 Xe pz 19545 19546 Vector 30 Occ=0.000000D+00 E= 2.199326D-01 Symmetry=b3u 19547 MO Center= 2.9D-09, -2.0D-20, 2.8D-20, r^2= 5.0D+00 19548 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19549 ----- ------------ --------------- ----- ------------ --------------- 19550 19 1.340660 5 Xe px 16 -1.210679 5 Xe px 19551 13 -0.485941 5 Xe px 10 -0.207552 5 Xe px 19552 19553 Vector 31 Occ=0.000000D+00 E= 2.199643D-01 Symmetry=b2u 19554 MO Center= 6.6D-21, -9.6D-10, 6.8D-21, r^2= 5.0D+00 19555 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19556 ----- ------------ --------------- ----- ------------ --------------- 19557 20 1.340664 5 Xe py 17 -1.210662 5 Xe py 19558 14 -0.485930 5 Xe py 11 -0.207548 5 Xe py 19559 19560 Vector 32 Occ=0.000000D+00 E= 3.066672D-01 Symmetry=ag 19561 MO Center= -2.6D-25, -2.0D-19, -1.3D-25, r^2= 1.9D+00 19562 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19563 ----- ------------ --------------- ----- ------------ --------------- 19564 39 1.013834 5 Xe dzz 34 -0.742071 5 Xe dxx 19565 33 0.343273 5 Xe dzz 37 -0.271483 5 Xe dyy 19566 28 -0.251401 5 Xe dxx 19567 19568 Vector 33 Occ=0.000000D+00 E= 3.066687D-01 Symmetry=b2g 19569 MO Center= -1.7D-35, -1.3D-28, 1.5D-34, r^2= 1.9D+00 19570 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19571 ----- ------------ --------------- ----- ------------ --------------- 19572 36 1.817818 5 Xe dxz 30 0.615643 5 Xe dxz 19573 24 -0.218641 5 Xe dxz 19574 19575 Vector 34 Occ=0.000000D+00 E= 3.066768D-01 Symmetry=b3g 19576 MO Center= -6.4D-39, -1.6D-28, 4.7D-18, r^2= 1.9D+00 19577 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19578 ----- ------------ --------------- ----- ------------ --------------- 19579 38 1.817818 5 Xe dyz 32 0.615642 5 Xe dyz 19580 26 -0.218641 5 Xe dyz 19581 19582 Vector 35 Occ=0.000000D+00 E= 3.066848D-01 Symmetry=b1g 19583 MO Center= 4.6D-18, -1.4D-28, 8.7D-39, r^2= 1.9D+00 19584 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19585 ----- ------------ --------------- ----- ------------ --------------- 19586 35 1.817818 5 Xe dxy 29 0.615642 5 Xe dxy 19587 23 -0.218641 5 Xe dxy 19588 19589 Vector 36 Occ=0.000000D+00 E= 3.066863D-01 Symmetry=ag 19590 MO Center= 1.7D-25, -2.7D-18, -3.3D-27, r^2= 1.9D+00 19591 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19592 ----- ------------ --------------- ----- ------------ --------------- 19593 37 1.013679 5 Xe dyy 34 -0.742171 5 Xe dxx 19594 31 0.343387 5 Xe dyy 39 -0.271787 5 Xe dzz 19595 28 -0.251268 5 Xe dxx 19596 19597 Vector 37 Occ=0.000000D+00 E= 1.173473D+00 Symmetry=ag 19598 MO Center= -5.7D-24, -4.6D-19, 1.2D-24, r^2= 2.8D+00 19599 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19600 ----- ------------ --------------- ----- ------------ --------------- 19601 6 5.843398 5 Xe s 34 -2.754506 5 Xe dxx 19602 37 -2.754512 5 Xe dyy 39 -2.754501 5 Xe dzz 19603 28 1.525290 5 Xe dxx 31 1.525288 5 Xe dyy 19604 33 1.525292 5 Xe dzz 5 -1.360467 5 Xe s 19605 4 1.290224 5 Xe s 2 -0.152762 5 Xe s 19606 19607 19608 center of mass 19609 -------------- 19610 x = 0.00000000 y = 0.00000000 z = 0.00000000 19611 19612 moments of inertia (a.u.) 19613 ------------------ 19614 0.000000000000 0.000000000000 0.000000000000 19615 0.000000000000 0.000000000000 0.000000000000 19616 0.000000000000 0.000000000000 0.000000000000 19617 19618 Multipole analysis of the density 19619 --------------------------------- 19620 19621 L x y z total alpha beta nuclear 19622 - - - - ----- ----- ---- ------- 19623 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 19624 19625 1 1 0 0 0.000000 0.000000 0.000000 0.000000 19626 1 0 1 0 0.000000 0.000000 0.000000 0.000000 19627 1 0 0 1 0.000000 0.000000 0.000000 0.000000 19628 19629 2 2 0 0 -20.578239 -10.289119 -10.289119 0.000000 19630 2 1 1 0 0.000000 0.000000 0.000000 0.000000 19631 2 1 0 1 0.000000 0.000000 0.000000 0.000000 19632 2 0 2 0 -20.578040 -10.289020 -10.289020 0.000000 19633 2 0 1 1 0.000000 0.000000 0.000000 0.000000 19634 2 0 0 2 -20.578437 -10.289219 -10.289219 0.000000 19635 19636 NWChem TDDFT Module 19637 ------------------- 19638 19639 19640 General Information 19641 ------------------- 19642 No. of orbitals : 78 19643 Alpha orbitals : 39 19644 Beta orbitals : 39 19645 Alpha frozen cores : 0 19646 Beta frozen cores : 0 19647 Alpha frozen virtuals : 0 19648 Beta frozen virtuals : 0 19649 Spin multiplicity : 1 19650 Number of AO functions : 39 19651 Use of symmetry is : off 19652 Symmetry adaption is : on 19653 Schwarz screening : 0.10D-07 19654 19655 XC Information 19656 -------------- 19657 Becke 97-2 Method XC Functional 19658 Hartree-Fock (Exact) Exchange 0.21 19659 Becke 1997-2 Exchange Functional 1.00 19660 Becke 1997-2 Correlation Potential 1.00 19661 19662 TDDFT Information 19663 ----------------- 19664 Calculation type : Tamm-Dancoff TDDFT 19665 Wavefunction type : Restricted singlets & triplets 19666 No. of electrons : 54 19667 Alpha electrons : 27 19668 Beta electrons : 27 19669 No. of roots : 1 19670 Max subspacesize : 4200 19671 Max iterations : 100 19672 Target root : 1 19673 Target symmetry : none 19674 Symmetry restriction : off 19675 Algorithm : Optimal 19676 Davidson threshold : 0.10D-03 19677 19678 Memory Information 19679 ------------------ 19680 Available GA space size is 26212879 doubles 19681 Available MA space size is 26208370 doubles 19682 Length of a trial vector is 324 19683 Algorithm : Incore multiple tensor contraction 19684 Estimated peak GA usage is 4099455 doubles 19685 Estimated peak MA usage is 600 doubles 19686 19687 1 smallest eigenvalue differences (eV) 19688-------------------------------------------------------- 19689 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 19690-------------------------------------------------------- 19691 1 1 27 28 b2u -0.342 0.181 14.251 19692-------------------------------------------------------- 19693 19694 Entering Davidson iterations 19695 Restricted singlet excited states 19696 19697 Iter NTrls NConv DeltaV DeltaE Time 19698 ---- ------ ------ --------- --------- --------- 19699 1 1 0 0.16E-01 0.10+100 6.8 19700 2 2 0 0.76E-02 0.26E-03 6.9 19701 3 3 1 0.80E-04 0.77E-05 6.8 19702 ---- ------ ------ --------- --------- --------- 19703 Convergence criterion met 19704 19705 Ground state ag -7236.040719586736 a.u. 19706 19707 ---------------------------------------------------------------------------- 19708 Root 1 singlet b2u 0.474373942 a.u. 12.9084 eV 19709 ---------------------------------------------------------------------------- 19710 Transition Moments X 0.00000 Y -1.02718 Z 0.00000 19711 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 19712 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 19713 Dipole Oscillator Strength 0.33367 19714 19715 Occ. 27 b2u --- Virt. 28 ag 0.99968 19716 19717 Target root = 1 19718 Target symmetry = none 19719 Ground state energy = -7236.040719586736 19720 Excitation energy = 0.474373941530 19721 Excited state energy = -7235.566345645206 19722 19723 19724 1 smallest eigenvalue differences (eV) 19725-------------------------------------------------------- 19726 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 19727-------------------------------------------------------- 19728 1 1 27 28 b2u -0.342 0.181 14.251 19729-------------------------------------------------------- 19730 19731 Entering Davidson iterations 19732 Restricted triplet excited states 19733 19734 Iter NTrls NConv DeltaV DeltaE Time 19735 ---- ------ ------ --------- --------- --------- 19736 1 1 0 0.31E-01 0.10+100 6.8 19737 2 2 0 0.16E-02 0.11E-02 6.8 19738 3 3 0 0.78E-03 0.50E-05 6.8 19739 4 4 0 0.17E-03 0.14E-05 6.8 19740 5 5 1 0.68E-06 0.64E-08 6.8 19741 ---- ------ ------ --------- --------- --------- 19742 Convergence criterion met 19743 19744 Ground state ag -7236.040719586736 a.u. 19745 19746 ---------------------------------------------------------------------------- 19747 Root 1 triplet b2u 0.466005808 a.u. 12.6807 eV 19748 ---------------------------------------------------------------------------- 19749 Transition Moments Spin forbidden 19750 Oscillator Strength Spin forbidden 19751 19752 Occ. 27 b2u --- Virt. 28 ag -0.99908 19753 19754 Target root = 1 19755 Target symmetry = none 19756 Ground state energy = -7236.040719586736 19757 Excitation energy = 0.466005807518 19758 Excited state energy = -7235.574713779218 19759 19760 19761 Task times cpu: 73.5s wall: 73.6s 19762 19763 19764 NWChem Input Module 19765 ------------------- 19766 19767 19768 19769 NWChem DFT Module 19770 ----------------- 19771 19772 19773 19774 19775 Summary of "ao basis" -> "ao basis" (cartesian) 19776 ------------------------------------------------------------------------------ 19777 Tag Description Shells Functions and Types 19778 ---------------- ------------------------------ ------ --------------------- 19779 Xe user specified 14 39 6s5p3d 19780 19781 19782 Symmetry analysis of basis 19783 -------------------------- 19784 19785 ag 15 19786 au 0 19787 b1g 3 19788 b1u 5 19789 b2g 3 19790 b2u 5 19791 b3g 3 19792 b3u 5 19793 19794 Caching 1-el integrals 19795 19796 General Information 19797 ------------------- 19798 SCF calculation type: DFT 19799 Wavefunction type: closed shell. 19800 No. of atoms : 5 19801 No. of electrons : 54 19802 Alpha electrons : 27 19803 Beta electrons : 27 19804 Charge : 0 19805 Spin multiplicity: 1 19806 Use of symmetry is: off; symmetry adaption is: on 19807 Maximum number of iterations: 30 19808 AO basis - number of functions: 39 19809 number of shells: 14 19810 Convergence on energy requested: 1.00D-06 19811 Convergence on density requested: 1.00D-05 19812 Convergence on gradient requested: 5.00D-04 19813 19814 XC Information 19815 -------------- 19816 Becke 97-3 Method XC Functional 19817 Hartree-Fock (Exact) Exchange 0.269 19818 Becke 1997-3 Exchange Functional 1.000 19819 Becke 1997-3 Correlation Potential 1.000 19820 19821 Grid Information 19822 ---------------- 19823 Grid used for XC integration: medium 19824 Radial quadrature: Mura-Knowles 19825 Angular quadrature: Lebedev. 19826 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 19827 --- ---------- --------- --------- --------- 19828 bq 0.00 0 0.0 0 19829 Xe 1.40 123 6.0 590 19830 Grid pruning is: on 19831 Number of quadrature shells: 123 19832 Spatial weights used: Erf1 19833 19834 Convergence Information 19835 ----------------------- 19836 Convergence aids based upon iterative change in 19837 total energy or number of iterations. 19838 Levelshifting, if invoked, occurs when the 19839 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 19840 DIIS, if invoked, will attempt to extrapolate 19841 using up to (NFOCK): 10 stored Fock matrices. 19842 19843 Damping( 0%) Levelshifting(0.5) DIIS 19844 --------------- ------------------- --------------- 19845 dE on: start ASAP start 19846 dE off: 2 iters 30 iters 30 iters 19847 19848 19849 Screening Tolerance Information 19850 ------------------------------- 19851 Density screening/tol_rho: 1.00D-10 19852 AO Gaussian exp screening on grid/accAOfunc: 14 19853 CD Gaussian exp screening on grid/accCDfunc: 20 19854 XC Gaussian exp screening on grid/accXCfunc: 20 19855 Schwarz screening/accCoul: 1.00D-08 19856 19857 19858 Superposition of Atomic Density Guess 19859 ------------------------------------- 19860 19861 Sum of atomic energies: -7231.25406038 19862 19863 Non-variational initial energy 19864 ------------------------------ 19865 19866 Total energy = -7231.254059 19867 1-e energy = -9930.471514 19868 2-e energy = 2699.217456 19869 HOMO = -0.458175 19870 LUMO = 0.296206 19871 19872 19873 Symmetry analysis of molecular orbitals - initial 19874 ------------------------------------------------- 19875 19876 Numbering of irreducible representations: 19877 19878 1 ag 2 au 3 b1g 4 b1u 5 b2g 19879 6 b2u 7 b3g 8 b3u 19880 19881 Orbital symmetries: 19882 19883 1 ag 2 ag 3 b1u 4 b3u 5 b2u 19884 6 ag 7 b1u 8 b3u 9 b2u 10 ag 19885 11 b2g 12 b3g 13 b1g 14 ag 15 ag 19886 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 19887 21 b3g 22 b1g 23 ag 24 ag 25 b1u 19888 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 19889 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 19890 36 ag 37 ag 19891 19892 Time after variat. SCF: 2194.8 19893 Time prior to 1st pass: 2194.8 19894 19895 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 19896 Record size in doubles = 12289 No. of grid_pts per rec = 3070 19897 Max. records in memory = 27 Max. recs in file = ********* 19898 19899 19900 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 19901 19902 Symmetry fudging 19903 19904 Memory utilization after 1st SCF pass: 19905 Heap Space remaining (MW): 12.77 12769388 19906 Stack Space remaining (MW): 13.11 13106872 19907 19908 convergence iter energy DeltaE RMS-Dens Diis-err time 19909 ---------------- ----- ----------------- --------- --------- --------- ------ 19910 d= 0,ls=0.0,diis 1 -7233.5867015156 -7.23D+03 1.26D-02 2.31D+00 2197.4 19911 19912 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 19913 19914 Symmetry fudging 19915 d= 0,ls=0.0,diis 2 -7233.5902484871 -3.55D-03 3.55D-03 2.16D-03 2199.9 19916 19917 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 19918 19919 Symmetry fudging 19920 d= 0,ls=0.0,diis 3 -7233.5936420508 -3.39D-03 8.01D-04 4.78D-04 2202.5 19921 19922 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 19923 19924 Symmetry fudging 19925 d= 0,ls=0.0,diis 4 -7233.5936906879 -4.86D-05 3.58D-04 2.66D-05 2205.1 19926 19927 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 19928 19929 Symmetry fudging 19930 d= 0,ls=0.0,diis 5 -7233.5936955393 -4.85D-06 4.76D-05 1.89D-07 2207.7 19931 19932 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 19933 19934 Symmetry fudging 19935 d= 0,ls=0.0,diis 6 -7233.5936954850 5.44D-08 2.09D-05 4.15D-08 2210.2 19936 19937 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 19938 19939 Symmetry fudging 19940 d= 0,ls=0.0,diis 7 -7233.5936955349 -5.00D-08 3.07D-06 1.05D-09 2212.8 19941 19942 19943 Total DFT energy = -7233.593695534949 19944 One electron energy = -9931.739736334512 19945 Coulomb energy = 2879.346621725058 19946 Exchange-Corr. energy = -181.200580925495 19947 Nuclear repulsion energy = 0.000000000000 19948 19949 Numeric. integr. density = 54.000000162583 19950 19951 Total iterative time = 17.9s 19952 19953 19954 19955 Occupations of the irreducible representations 19956 ---------------------------------------------- 19957 19958 irrep alpha beta 19959 -------- -------- -------- 19960 ag 9.0 9.0 19961 au 0.0 0.0 19962 b1g 2.0 2.0 19963 b1u 4.0 4.0 19964 b2g 2.0 2.0 19965 b2u 4.0 4.0 19966 b3g 2.0 2.0 19967 b3u 4.0 4.0 19968 19969 19970 DFT Final Molecular Orbital Analysis 19971 ------------------------------------ 19972 19973 Vector 17 Occ=2.000000D+00 E=-5.345845D+00 Symmetry=b3u 19974 MO Center= -5.0D-10, 2.6D-19, -3.0D-19, r^2= 1.9D-01 19975 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19976 ----- ------------ --------------- ----- ------------ --------------- 19977 13 1.189450 5 Xe px 10 0.731542 5 Xe px 19978 7 -0.214592 5 Xe px 19979 19980 Vector 18 Occ=2.000000D+00 E=-5.345844D+00 Symmetry=b2u 19981 MO Center= -2.3D-19, 4.4D-10, -2.3D-19, r^2= 1.9D-01 19982 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19983 ----- ------------ --------------- ----- ------------ --------------- 19984 14 1.189450 5 Xe py 11 0.731542 5 Xe py 19985 8 -0.214592 5 Xe py 19986 19987 Vector 19 Occ=2.000000D+00 E=-2.435702D+00 Symmetry=ag 19988 MO Center= -1.0D-24, 3.6D-25, 1.4D-24, r^2= 2.5D-01 19989 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19990 ----- ------------ --------------- ----- ------------ --------------- 19991 33 1.041150 5 Xe dzz 28 -0.762176 5 Xe dxx 19992 27 -0.416519 5 Xe dzz 22 0.304914 5 Xe dxx 19993 31 -0.278973 5 Xe dyy 19994 19995 Vector 20 Occ=2.000000D+00 E=-2.435702D+00 Symmetry=b2g 19996 MO Center= -2.4D-20, -4.2D-30, -2.3D-20, r^2= 2.5D-01 19997 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19998 ----- ------------ --------------- ----- ------------ --------------- 19999 30 1.866939 5 Xe dxz 24 -0.746881 5 Xe dxz 20000 20001 Vector 21 Occ=2.000000D+00 E=-2.435701D+00 Symmetry=b3g 20002 MO Center= 3.7D-30, 2.0D-20, -1.8D-20, r^2= 2.5D-01 20003 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20004 ----- ------------ --------------- ----- ------------ --------------- 20005 32 1.866939 5 Xe dyz 26 -0.746881 5 Xe dyz 20006 20007 Vector 22 Occ=2.000000D+00 E=-2.435699D+00 Symmetry=b1g 20008 MO Center= -1.8D-20, 2.0D-20, 3.7D-30, r^2= 2.5D-01 20009 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20010 ----- ------------ --------------- ----- ------------ --------------- 20011 29 1.866939 5 Xe dxy 23 -0.746881 5 Xe dxy 20012 20013 Vector 23 Occ=2.000000D+00 E=-2.435699D+00 Symmetry=ag 20014 MO Center= 5.1D-25, 6.4D-25, 1.9D-25, r^2= 2.5D-01 20015 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20016 ----- ------------ --------------- ----- ------------ --------------- 20017 31 1.041150 5 Xe dyy 28 -0.762174 5 Xe dxx 20018 25 -0.416519 5 Xe dyy 22 0.304912 5 Xe dxx 20019 33 -0.278978 5 Xe dzz 20020 20021 Vector 24 Occ=2.000000D+00 E=-7.478843D-01 Symmetry=ag 20022 MO Center= -1.8D-10, 1.6D-10, -1.8D-10, r^2= 1.2D+00 20023 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20024 ----- ------------ --------------- ----- ------------ --------------- 20025 5 0.697395 5 Xe s 4 0.588169 5 Xe s 20026 6 -0.442932 5 Xe s 3 -0.283171 5 Xe s 20027 20028 Vector 25 Occ=2.000000D+00 E=-3.528018D-01 Symmetry=b1u 20029 MO Center= 2.6D-20, -2.7D-20, 1.7D-10, r^2= 1.7D+00 20030 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20031 ----- ------------ --------------- ----- ------------ --------------- 20032 18 0.944372 5 Xe pz 15 0.560987 5 Xe pz 20033 12 0.253163 5 Xe pz 21 0.234602 5 Xe pz 20034 20035 Vector 26 Occ=2.000000D+00 E=-3.527914D-01 Symmetry=b3u 20036 MO Center= 1.7D-10, -2.7D-20, 2.5D-20, r^2= 1.7D+00 20037 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20038 ----- ------------ --------------- ----- ------------ --------------- 20039 16 0.944394 5 Xe px 13 0.560996 5 Xe px 20040 10 0.253167 5 Xe px 19 0.234578 5 Xe px 20041 20042 Vector 27 Occ=2.000000D+00 E=-3.527809D-01 Symmetry=b2u 20043 MO Center= 2.8D-20, -1.5D-10, 2.7D-20, r^2= 1.7D+00 20044 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20045 ----- ------------ --------------- ----- ------------ --------------- 20046 17 0.944416 5 Xe py 14 0.561005 5 Xe py 20047 11 0.253170 5 Xe py 20 0.234554 5 Xe py 20048 20049 Vector 28 Occ=0.000000D+00 E= 1.826807D-01 Symmetry=ag 20050 MO Center= -3.3D-09, -1.3D-09, 5.2D-10, r^2= 4.2D+00 20051 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20052 ----- ------------ --------------- ----- ------------ --------------- 20053 6 4.992825 5 Xe s 5 1.740183 5 Xe s 20054 34 -1.250266 5 Xe dxx 37 -1.250343 5 Xe dyy 20055 39 -1.250190 5 Xe dzz 4 0.731450 5 Xe s 20056 28 0.665531 5 Xe dxx 31 0.665505 5 Xe dyy 20057 33 0.665557 5 Xe dzz 3 -0.388061 5 Xe s 20058 20059 Vector 29 Occ=0.000000D+00 E= 2.298724D-01 Symmetry=b1u 20060 MO Center= -7.0D-21, 5.1D-21, -5.2D-10, r^2= 5.0D+00 20061 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20062 ----- ------------ --------------- ----- ------------ --------------- 20063 21 1.339634 5 Xe pz 18 -1.214886 5 Xe pz 20064 15 -0.489273 5 Xe pz 12 -0.209290 5 Xe pz 20065 20066 Vector 30 Occ=0.000000D+00 E= 2.299045D-01 Symmetry=b3u 20067 MO Center= 3.3D-09, -5.5D-20, 6.8D-20, r^2= 5.0D+00 20068 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20069 ----- ------------ --------------- ----- ------------ --------------- 20070 19 1.339638 5 Xe px 16 -1.214869 5 Xe px 20071 13 -0.489262 5 Xe px 10 -0.209285 5 Xe px 20072 20073 Vector 31 Occ=0.000000D+00 E= 2.299366D-01 Symmetry=b2u 20074 MO Center= -1.6D-20, 1.3D-09, -1.6D-20, r^2= 5.0D+00 20075 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20076 ----- ------------ --------------- ----- ------------ --------------- 20077 20 1.339642 5 Xe py 17 -1.214853 5 Xe py 20078 14 -0.489252 5 Xe py 11 -0.209281 5 Xe py 20079 20080 Vector 32 Occ=0.000000D+00 E= 3.171790D-01 Symmetry=ag 20081 MO Center= -1.3D-25, -5.2D-26, -1.1D-25, r^2= 1.9D+00 20082 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20083 ----- ------------ --------------- ----- ------------ --------------- 20084 39 1.013805 5 Xe dzz 34 -0.742062 5 Xe dxx 20085 33 0.345309 5 Xe dzz 37 -0.271481 5 Xe dyy 20086 28 -0.252887 5 Xe dxx 20087 20088 Vector 33 Occ=0.000000D+00 E= 3.171805D-01 Symmetry=b2g 20089 MO Center= 1.4D-34, -4.6D-36, -2.6D-34, r^2= 1.9D+00 20090 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20091 ----- ------------ --------------- ----- ------------ --------------- 20092 36 1.817778 5 Xe dxz 30 0.619288 5 Xe dxz 20093 24 -0.220369 5 Xe dxz 20094 20095 Vector 34 Occ=0.000000D+00 E= 3.171886D-01 Symmetry=b3g 20096 MO Center= -3.8D-36, -9.6D-35, 5.6D-35, r^2= 1.9D+00 20097 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20098 ----- ------------ --------------- ----- ------------ --------------- 20099 38 1.817778 5 Xe dyz 32 0.619288 5 Xe dyz 20100 26 -0.220369 5 Xe dyz 20101 20102 Vector 35 Occ=0.000000D+00 E= 3.171967D-01 Symmetry=b1g 20103 MO Center= 7.9D-35, 1.7D-34, -9.6D-39, r^2= 1.9D+00 20104 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20105 ----- ------------ --------------- ----- ------------ --------------- 20106 35 1.817778 5 Xe dxy 29 0.619287 5 Xe dxy 20107 23 -0.220369 5 Xe dxy 20108 20109 Vector 36 Occ=0.000000D+00 E= 3.171982D-01 Symmetry=ag 20110 MO Center= 9.7D-26, -5.9D-26, 7.4D-27, r^2= 1.9D+00 20111 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20112 ----- ------------ --------------- ----- ------------ --------------- 20113 37 1.013663 5 Xe dyy 34 -0.742147 5 Xe dxx 20114 31 0.345416 5 Xe dyy 39 -0.271778 5 Xe dzz 20115 28 -0.252760 5 Xe dxx 20116 20117 Vector 37 Occ=0.000000D+00 E= 1.199168D+00 Symmetry=ag 20118 MO Center= -1.1D-24, 3.0D-24, -9.2D-25, r^2= 2.8D+00 20119 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20120 ----- ------------ --------------- ----- ------------ --------------- 20121 6 5.793156 5 Xe s 34 -2.743113 5 Xe dxx 20122 37 -2.743119 5 Xe dyy 39 -2.743107 5 Xe dzz 20123 28 1.526634 5 Xe dxx 31 1.526632 5 Xe dyy 20124 33 1.526636 5 Xe dzz 5 -1.389155 5 Xe s 20125 4 1.295166 5 Xe s 2 -0.152800 5 Xe s 20126 20127 20128 center of mass 20129 -------------- 20130 x = 0.00000000 y = 0.00000000 z = 0.00000000 20131 20132 moments of inertia (a.u.) 20133 ------------------ 20134 0.000000000000 0.000000000000 0.000000000000 20135 0.000000000000 0.000000000000 0.000000000000 20136 0.000000000000 0.000000000000 0.000000000000 20137 20138 Multipole analysis of the density 20139 --------------------------------- 20140 20141 L x y z total alpha beta nuclear 20142 - - - - ----- ----- ---- ------- 20143 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 20144 20145 1 1 0 0 0.000000 0.000000 0.000000 0.000000 20146 1 0 1 0 0.000000 0.000000 0.000000 0.000000 20147 1 0 0 1 0.000000 0.000000 0.000000 0.000000 20148 20149 2 2 0 0 -20.698958 -10.349479 -10.349479 0.000000 20150 2 1 1 0 0.000000 0.000000 0.000000 0.000000 20151 2 1 0 1 0.000000 0.000000 0.000000 0.000000 20152 2 0 2 0 -20.698756 -10.349378 -10.349378 0.000000 20153 2 0 1 1 0.000000 0.000000 0.000000 0.000000 20154 2 0 0 2 -20.699160 -10.349580 -10.349580 0.000000 20155 20156 NWChem TDDFT Module 20157 ------------------- 20158 20159 20160 General Information 20161 ------------------- 20162 No. of orbitals : 78 20163 Alpha orbitals : 39 20164 Beta orbitals : 39 20165 Alpha frozen cores : 0 20166 Beta frozen cores : 0 20167 Alpha frozen virtuals : 0 20168 Beta frozen virtuals : 0 20169 Spin multiplicity : 1 20170 Number of AO functions : 39 20171 Use of symmetry is : off 20172 Symmetry adaption is : on 20173 Schwarz screening : 0.10D-07 20174 20175 XC Information 20176 -------------- 20177 Becke 97-3 Method XC Functional 20178 Hartree-Fock (Exact) Exchange 0.27 20179 Becke 1997-3 Exchange Functional 1.00 20180 Becke 1997-3 Correlation Potential 1.00 20181 20182 TDDFT Information 20183 ----------------- 20184 Calculation type : Tamm-Dancoff TDDFT 20185 Wavefunction type : Restricted singlets & triplets 20186 No. of electrons : 54 20187 Alpha electrons : 27 20188 Beta electrons : 27 20189 No. of roots : 1 20190 Max subspacesize : 4200 20191 Max iterations : 100 20192 Target root : 1 20193 Target symmetry : none 20194 Symmetry restriction : off 20195 Algorithm : Optimal 20196 Davidson threshold : 0.10D-03 20197 20198 Memory Information 20199 ------------------ 20200 Available GA space size is 26212879 doubles 20201 Available MA space size is 26208370 doubles 20202 Length of a trial vector is 324 20203 Algorithm : Incore multiple tensor contraction 20204 Estimated peak GA usage is 4099455 doubles 20205 Estimated peak MA usage is 600 doubles 20206 20207 1 smallest eigenvalue differences (eV) 20208-------------------------------------------------------- 20209 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 20210-------------------------------------------------------- 20211 1 1 27 28 b2u -0.353 0.183 14.571 20212-------------------------------------------------------- 20213 20214 Entering Davidson iterations 20215 Restricted singlet excited states 20216 20217 Iter NTrls NConv DeltaV DeltaE Time 20218 ---- ------ ------ --------- --------- --------- 20219 1 1 0 0.18E-01 0.10+100 7.0 20220 2 2 0 0.75E-02 0.32E-03 7.3 20221 3 3 0 0.26E-03 0.11E-04 7.2 20222 4 4 1 0.74E-05 0.16E-07 6.8 20223 ---- ------ ------ --------- --------- --------- 20224 Convergence criterion met 20225 20226 Ground state ag -7233.593695534949 a.u. 20227 20228 ---------------------------------------------------------------------------- 20229 Root 1 singlet b2u 0.472769894 a.u. 12.8647 eV 20230 ---------------------------------------------------------------------------- 20231 Transition Moments X 0.00000 Y -1.02520 Z 0.00000 20232 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 20233 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 20234 Dipole Oscillator Strength 0.33127 20235 20236 Occ. 27 b2u --- Virt. 28 ag 0.99961 20237 20238 Target root = 1 20239 Target symmetry = none 20240 Ground state energy = -7233.593695534949 20241 Excitation energy = 0.472769894098 20242 Excited state energy = -7233.120925640850 20243 20244 20245 1 smallest eigenvalue differences (eV) 20246-------------------------------------------------------- 20247 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 20248-------------------------------------------------------- 20249 1 1 27 28 b2u -0.353 0.183 14.571 20250-------------------------------------------------------- 20251 20252 Entering Davidson iterations 20253 Restricted triplet excited states 20254 20255 Iter NTrls NConv DeltaV DeltaE Time 20256 ---- ------ ------ --------- --------- --------- 20257 1 1 0 0.31E-01 0.10+100 6.8 20258 2 2 0 0.22E-02 0.13E-02 6.9 20259 3 3 0 0.19E-02 0.34E-04 6.9 20260 4 4 0 0.17E-03 0.36E-05 6.8 20261 5 5 1 0.13E-05 0.58E-08 6.8 20262 ---- ------ ------ --------- --------- --------- 20263 Convergence criterion met 20264 20265 Ground state ag -7233.593695534949 a.u. 20266 20267 ---------------------------------------------------------------------------- 20268 Root 1 triplet b2u 0.457189277 a.u. 12.4408 eV 20269 ---------------------------------------------------------------------------- 20270 Transition Moments Spin forbidden 20271 Oscillator Strength Spin forbidden 20272 20273 Occ. 27 b2u --- Virt. 28 ag -0.99832 20274 20275 Target root = 1 20276 Target symmetry = none 20277 Ground state energy = -7233.593695534949 20278 Excitation energy = 0.457189277500 20279 Excited state energy = -7233.136506257449 20280 20281 20282 Task times cpu: 82.6s wall: 83.2s 20283 20284 20285 NWChem Input Module 20286 ------------------- 20287 20288 20289 20290 NWChem DFT Module 20291 ----------------- 20292 20293 20294 20295 20296 Summary of "ao basis" -> "ao basis" (cartesian) 20297 ------------------------------------------------------------------------------ 20298 Tag Description Shells Functions and Types 20299 ---------------- ------------------------------ ------ --------------------- 20300 Xe user specified 14 39 6s5p3d 20301 20302 20303 Symmetry analysis of basis 20304 -------------------------- 20305 20306 ag 15 20307 au 0 20308 b1g 3 20309 b1u 5 20310 b2g 3 20311 b2u 5 20312 b3g 3 20313 b3u 5 20314 20315 Caching 1-el integrals 20316 20317 General Information 20318 ------------------- 20319 SCF calculation type: DFT 20320 Wavefunction type: closed shell. 20321 No. of atoms : 5 20322 No. of electrons : 54 20323 Alpha electrons : 27 20324 Beta electrons : 27 20325 Charge : 0 20326 Spin multiplicity: 1 20327 Use of symmetry is: off; symmetry adaption is: on 20328 Maximum number of iterations: 30 20329 AO basis - number of functions: 39 20330 number of shells: 14 20331 Convergence on energy requested: 1.00D-06 20332 Convergence on density requested: 1.00D-05 20333 Convergence on gradient requested: 5.00D-04 20334 20335 XC Information 20336 -------------- 20337 Becke 97-D Method XC Functional 20338 Becke 1997-D Exchange Functional 1.000 20339 Becke 1997-D Correlation Potential 1.000 20340 20341 Grid Information 20342 ---------------- 20343 Grid used for XC integration: medium 20344 Radial quadrature: Mura-Knowles 20345 Angular quadrature: Lebedev. 20346 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 20347 --- ---------- --------- --------- --------- 20348 bq 0.00 0 0.0 0 20349 Xe 1.40 123 6.0 590 20350 Grid pruning is: on 20351 Number of quadrature shells: 123 20352 Spatial weights used: Erf1 20353 20354 Convergence Information 20355 ----------------------- 20356 Convergence aids based upon iterative change in 20357 total energy or number of iterations. 20358 Levelshifting, if invoked, occurs when the 20359 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 20360 DIIS, if invoked, will attempt to extrapolate 20361 using up to (NFOCK): 10 stored Fock matrices. 20362 20363 Damping( 0%) Levelshifting(0.5) DIIS 20364 --------------- ------------------- --------------- 20365 dE on: start ASAP start 20366 dE off: 2 iters 30 iters 30 iters 20367 20368 20369 Screening Tolerance Information 20370 ------------------------------- 20371 Density screening/tol_rho: 1.00D-10 20372 AO Gaussian exp screening on grid/accAOfunc: 14 20373 CD Gaussian exp screening on grid/accCDfunc: 20 20374 XC Gaussian exp screening on grid/accXCfunc: 20 20375 Schwarz screening/accCoul: 1.00D-08 20376 20377 20378 Superposition of Atomic Density Guess 20379 ------------------------------------- 20380 20381 Sum of atomic energies: -7231.25406038 20382 20383 Non-variational initial energy 20384 ------------------------------ 20385 20386 Total energy = -7231.254059 20387 1-e energy = -9930.471514 20388 2-e energy = 2699.217456 20389 HOMO = -0.458175 20390 LUMO = 0.296206 20391 20392 20393 Symmetry analysis of molecular orbitals - initial 20394 ------------------------------------------------- 20395 20396 Numbering of irreducible representations: 20397 20398 1 ag 2 au 3 b1g 4 b1u 5 b2g 20399 6 b2u 7 b3g 8 b3u 20400 20401 Orbital symmetries: 20402 20403 1 ag 2 ag 3 b1u 4 b3u 5 b2u 20404 6 ag 7 b1u 8 b3u 9 b2u 10 ag 20405 11 b2g 12 b3g 13 b1g 14 ag 15 ag 20406 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 20407 21 b3g 22 b1g 23 ag 24 ag 25 b1u 20408 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 20409 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 20410 36 ag 37 ag 20411 20412 Time after variat. SCF: 2277.4 20413 Time prior to 1st pass: 2277.4 20414 20415 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 20416 Record size in doubles = 12289 No. of grid_pts per rec = 3070 20417 Max. records in memory = 27 Max. recs in file = ********* 20418 20419 20420 !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated 20421 20422 Symmetry fudging 20423 20424 Memory utilization after 1st SCF pass: 20425 Heap Space remaining (MW): 12.77 12769388 20426 Stack Space remaining (MW): 13.11 13106872 20427 20428 convergence iter energy DeltaE RMS-Dens Diis-err time 20429 ---------------- ----- ----------------- --------- --------- --------- ------ 20430 d= 0,ls=0.0,diis 1 -7238.1203087132 -7.24D+03 2.71D-02 6.85D+00 2279.5 20431 20432 !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated 20433 20434 Symmetry fudging 20435 d= 0,ls=0.0,diis 2 -7238.1272431493 -6.93D-03 1.34D-02 1.97D-02 2281.7 20436 20437 !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated 20438 20439 Symmetry fudging 20440 d= 0,ls=0.0,diis 3 -7238.1327162517 -5.47D-03 4.14D-03 7.75D-03 2283.8 20441 20442 !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated 20443 20444 Symmetry fudging 20445 d= 0,ls=0.0,diis 4 -7238.1335434324 -8.27D-04 1.03D-03 4.42D-05 2285.9 20446 20447 !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated 20448 20449 Symmetry fudging 20450 d= 0,ls=0.0,diis 5 -7238.1335488769 -5.44D-06 5.29D-04 3.14D-05 2288.0 20451 20452 !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated 20453 20454 Symmetry fudging 20455 Resetting Diis 20456 d= 0,ls=0.0,diis 6 -7238.1335567656 -7.89D-06 6.29D-05 4.98D-07 2290.2 20457 20458 !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated 20459 20460 Symmetry fudging 20461 d= 0,ls=0.0,diis 7 -7238.1335570846 -3.19D-07 2.94D-06 4.82D-10 2292.3 20462 20463 20464 Total DFT energy = -7238.133557084559 20465 One electron energy = -9933.730643971958 20466 Coulomb energy = 2881.394542592817 20467 Exchange-Corr. energy = -185.797455705418 20468 Nuclear repulsion energy = 0.000000000000 20469 20470 Numeric. integr. density = 54.000000161111 20471 20472 Total iterative time = 14.9s 20473 20474 20475 20476 Occupations of the irreducible representations 20477 ---------------------------------------------- 20478 20479 irrep alpha beta 20480 -------- -------- -------- 20481 ag 9.0 9.0 20482 au 0.0 0.0 20483 b1g 2.0 2.0 20484 b1u 4.0 4.0 20485 b2g 2.0 2.0 20486 b2u 4.0 4.0 20487 b3g 2.0 2.0 20488 b3u 4.0 4.0 20489 20490 20491 DFT Final Molecular Orbital Analysis 20492 ------------------------------------ 20493 20494 Vector 17 Occ=2.000000D+00 E=-5.139930D+00 Symmetry=b3u 20495 MO Center= -2.5D-10, 1.1D-19, -1.3D-19, r^2= 1.9D-01 20496 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20497 ----- ------------ --------------- ----- ------------ --------------- 20498 13 1.191108 5 Xe px 10 0.731721 5 Xe px 20499 7 -0.214384 5 Xe px 20500 20501 Vector 18 Occ=2.000000D+00 E=-5.139928D+00 Symmetry=b2u 20502 MO Center= -9.6D-20, 2.2D-10, -9.7D-20, r^2= 1.9D-01 20503 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20504 ----- ------------ --------------- ----- ------------ --------------- 20505 14 1.191108 5 Xe py 11 0.731721 5 Xe py 20506 8 -0.214384 5 Xe py 20507 20508 Vector 19 Occ=2.000000D+00 E=-2.341985D+00 Symmetry=ag 20509 MO Center= -3.7D-25, 1.1D-25, 4.6D-25, r^2= 2.5D-01 20510 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20511 ----- ------------ --------------- ----- ------------ --------------- 20512 33 1.042443 5 Xe dzz 28 -0.763094 5 Xe dxx 20513 27 -0.416109 5 Xe dzz 22 0.304603 5 Xe dxx 20514 31 -0.279348 5 Xe dyy 20515 20516 Vector 20 Occ=2.000000D+00 E=-2.341985D+00 Symmetry=b2g 20517 MO Center= -5.9D-21, 4.7D-31, -6.1D-21, r^2= 2.5D-01 20518 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20519 ----- ------------ --------------- ----- ------------ --------------- 20520 30 1.869243 5 Xe dxz 24 -0.746141 5 Xe dxz 20521 20522 Vector 21 Occ=2.000000D+00 E=-2.341984D+00 Symmetry=b3g 20523 MO Center= 2.2D-32, 5.0D-21, -4.4D-21, r^2= 2.5D-01 20524 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20525 ----- ------------ --------------- ----- ------------ --------------- 20526 32 1.869243 5 Xe dyz 26 -0.746141 5 Xe dyz 20527 20528 Vector 22 Occ=2.000000D+00 E=-2.341982D+00 Symmetry=b1g 20529 MO Center= -4.4D-21, 5.2D-21, -1.5D-31, r^2= 2.5D-01 20530 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20531 ----- ------------ --------------- ----- ------------ --------------- 20532 29 1.869244 5 Xe dxy 23 -0.746141 5 Xe dxy 20533 20534 Vector 23 Occ=2.000000D+00 E=-2.341982D+00 Symmetry=ag 20535 MO Center= 1.6D-25, 2.1D-25, 6.5D-26, r^2= 2.5D-01 20536 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20537 ----- ------------ --------------- ----- ------------ --------------- 20538 31 1.042427 5 Xe dyy 28 -0.763136 5 Xe dxx 20539 25 -0.416103 5 Xe dyy 22 0.304619 5 Xe dxx 20540 33 -0.279292 5 Xe dzz 20541 20542 Vector 24 Occ=2.000000D+00 E=-6.673270D-01 Symmetry=ag 20543 MO Center= -3.9D-11, 5.2D-11, -4.5D-11, r^2= 1.2D+00 20544 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20545 ----- ------------ --------------- ----- ------------ --------------- 20546 5 0.696610 5 Xe s 4 0.670641 5 Xe s 20547 6 -0.425927 5 Xe s 3 -0.289226 5 Xe s 20548 20549 Vector 25 Occ=2.000000D+00 E=-3.037764D-01 Symmetry=b1u 20550 MO Center= 7.4D-20, -7.7D-20, 2.9D-11, r^2= 1.7D+00 20551 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20552 ----- ------------ --------------- ----- ------------ --------------- 20553 18 0.951213 5 Xe pz 15 0.561500 5 Xe pz 20554 12 0.252979 5 Xe pz 21 0.227029 5 Xe pz 20555 20556 Vector 26 Occ=2.000000D+00 E=-3.037657D-01 Symmetry=b3u 20557 MO Center= 2.5D-11, -7.1D-20, 6.7D-20, r^2= 1.7D+00 20558 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20559 ----- ------------ --------------- ----- ------------ --------------- 20560 16 0.951235 5 Xe px 13 0.561508 5 Xe px 20561 10 0.252983 5 Xe px 19 0.227005 5 Xe px 20562 20563 Vector 27 Occ=2.000000D+00 E=-3.037550D-01 Symmetry=b2u 20564 MO Center= 8.2D-20, -3.6D-11, 8.1D-20, r^2= 1.7D+00 20565 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20566 ----- ------------ --------------- ----- ------------ --------------- 20567 17 0.951257 5 Xe py 14 0.561517 5 Xe py 20568 11 0.252986 5 Xe py 20 0.226981 5 Xe py 20569 20570 Vector 28 Occ=0.000000D+00 E= 1.520731D-01 Symmetry=ag 20571 MO Center= -4.5D-25, 5.6D-25, -3.9D-25, r^2= 4.1D+00 20572 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20573 ----- ------------ --------------- ----- ------------ --------------- 20574 6 4.858308 5 Xe s 5 1.750404 5 Xe s 20575 34 -1.186195 5 Xe dxx 37 -1.186285 5 Xe dyy 20576 39 -1.186105 5 Xe dzz 4 0.731468 5 Xe s 20577 28 0.648741 5 Xe dxx 31 0.648710 5 Xe dyy 20578 33 0.648771 5 Xe dzz 3 -0.387296 5 Xe s 20579 20580 Vector 29 Occ=0.000000D+00 E= 1.898908D-01 Symmetry=b1u 20581 MO Center= 2.7D-20, -2.8D-20, 1.6D-11, r^2= 5.0D+00 20582 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20583 ----- ------------ --------------- ----- ------------ --------------- 20584 21 1.340935 5 Xe pz 18 -1.209518 5 Xe pz 20585 15 -0.484682 5 Xe pz 12 -0.207010 5 Xe pz 20586 20587 Vector 30 Occ=0.000000D+00 E= 1.899229D-01 Symmetry=b3u 20588 MO Center= 1.4D-11, -2.5D-20, 2.4D-20, r^2= 5.0D+00 20589 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20590 ----- ------------ --------------- ----- ------------ --------------- 20591 19 1.340940 5 Xe px 16 -1.209501 5 Xe px 20592 13 -0.484672 5 Xe px 10 -0.207005 5 Xe px 20593 20594 Vector 31 Occ=0.000000D+00 E= 1.899549D-01 Symmetry=b2u 20595 MO Center= 3.2D-20, -1.7D-11, 3.1D-20, r^2= 5.0D+00 20596 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20597 ----- ------------ --------------- ----- ------------ --------------- 20598 20 1.340944 5 Xe py 17 -1.209483 5 Xe py 20599 14 -0.484661 5 Xe py 11 -0.207000 5 Xe py 20600 20601 Vector 32 Occ=0.000000D+00 E= 2.705708D-01 Symmetry=ag 20602 MO Center= 4.6D-26, -2.5D-26, -8.2D-26, r^2= 1.9D+00 20603 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20604 ----- ------------ --------------- ----- ------------ --------------- 20605 39 1.013849 5 Xe dzz 34 -0.742090 5 Xe dxx 20606 33 0.341465 5 Xe dzz 37 -0.271471 5 Xe dyy 20607 28 -0.250085 5 Xe dxx 20608 20609 Vector 33 Occ=0.000000D+00 E= 2.705723D-01 Symmetry=b2g 20610 MO Center= 4.0D-35, 5.4D-40, -2.7D-35, r^2= 1.9D+00 20611 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20612 ----- ------------ --------------- ----- ------------ --------------- 20613 36 1.817847 5 Xe dxz 30 0.612405 5 Xe dxz 20614 24 -0.217254 5 Xe dxz 20615 20616 Vector 34 Occ=0.000000D+00 E= 2.705803D-01 Symmetry=b3g 20617 MO Center= 1.0D-39, 3.3D-36, 2.8D-35, r^2= 1.9D+00 20618 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20619 ----- ------------ --------------- ----- ------------ --------------- 20620 38 1.817847 5 Xe dyz 32 0.612405 5 Xe dyz 20621 26 -0.217254 5 Xe dyz 20622 20623 Vector 35 Occ=0.000000D+00 E= 2.705884D-01 Symmetry=b1g 20624 MO Center= -2.8D-35, 7.7D-35, -6.5D-38, r^2= 1.9D+00 20625 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20626 ----- ------------ --------------- ----- ------------ --------------- 20627 35 1.817847 5 Xe dxy 29 0.612405 5 Xe dxy 20628 23 -0.217254 5 Xe dxy 20629 20630 Vector 36 Occ=0.000000D+00 E= 2.705898D-01 Symmetry=ag 20631 MO Center= -1.1D-26, -1.3D-26, -5.8D-27, r^2= 1.9D+00 20632 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20633 ----- ------------ --------------- ----- ------------ --------------- 20634 37 1.013696 5 Xe dyy 34 -0.742175 5 Xe dxx 20635 31 0.341584 5 Xe dyy 39 -0.271808 5 Xe dzz 20636 28 -0.249942 5 Xe dxx 20637 20638 Vector 37 Occ=0.000000D+00 E= 1.117639D+00 Symmetry=ag 20639 MO Center= -3.7D-25, 6.2D-25, 1.0D-25, r^2= 2.8D+00 20640 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20641 ----- ------------ --------------- ----- ------------ --------------- 20642 6 5.885004 5 Xe s 34 -2.755120 5 Xe dxx 20643 37 -2.755125 5 Xe dyy 39 -2.755114 5 Xe dzz 20644 28 1.477444 5 Xe dxx 31 1.477442 5 Xe dyy 20645 33 1.477446 5 Xe dzz 5 -1.288838 5 Xe s 20646 4 1.200591 5 Xe s 2 -0.154060 5 Xe s 20647 20648 20649 center of mass 20650 -------------- 20651 x = 0.00000000 y = 0.00000000 z = 0.00000000 20652 20653 moments of inertia (a.u.) 20654 ------------------ 20655 0.000000000000 0.000000000000 0.000000000000 20656 0.000000000000 0.000000000000 0.000000000000 20657 0.000000000000 0.000000000000 0.000000000000 20658 20659 Multipole analysis of the density 20660 --------------------------------- 20661 20662 L x y z total alpha beta nuclear 20663 - - - - ----- ----- ---- ------- 20664 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 20665 20666 1 1 0 0 0.000000 0.000000 0.000000 0.000000 20667 1 0 1 0 0.000000 0.000000 0.000000 0.000000 20668 1 0 0 1 0.000000 0.000000 0.000000 0.000000 20669 20670 2 2 0 0 -20.510560 -10.255280 -10.255280 0.000000 20671 2 1 1 0 0.000000 0.000000 0.000000 0.000000 20672 2 1 0 1 0.000000 0.000000 0.000000 0.000000 20673 2 0 2 0 -20.510357 -10.255179 -10.255179 0.000000 20674 2 0 1 1 0.000000 0.000000 0.000000 0.000000 20675 2 0 0 2 -20.510762 -10.255381 -10.255381 0.000000 20676 20677 NWChem TDDFT Module 20678 ------------------- 20679 20680 20681 General Information 20682 ------------------- 20683 No. of orbitals : 78 20684 Alpha orbitals : 39 20685 Beta orbitals : 39 20686 Alpha frozen cores : 0 20687 Beta frozen cores : 0 20688 Alpha frozen virtuals : 0 20689 Beta frozen virtuals : 0 20690 Spin multiplicity : 1 20691 Number of AO functions : 39 20692 Use of symmetry is : off 20693 Symmetry adaption is : on 20694 Schwarz screening : 0.10D-07 20695 20696 XC Information 20697 -------------- 20698 Becke 97-D Method XC Functional 20699 Becke 1997-D Exchange Functional 1.00 20700 Becke 1997-D Correlation Potential 1.00 20701 20702 TDDFT Information 20703 ----------------- 20704 Calculation type : Tamm-Dancoff TDDFT 20705 Wavefunction type : Restricted singlets & triplets 20706 No. of electrons : 54 20707 Alpha electrons : 27 20708 Beta electrons : 27 20709 No. of roots : 1 20710 Max subspacesize : 4200 20711 Max iterations : 100 20712 Target root : 1 20713 Target symmetry : none 20714 Symmetry restriction : off 20715 Algorithm : Optimal 20716 Davidson threshold : 0.10D-03 20717 20718 Memory Information 20719 ------------------ 20720 Available GA space size is 26212879 doubles 20721 Available MA space size is 26208370 doubles 20722 Length of a trial vector is 324 20723 Algorithm : Incore multiple tensor contraction 20724 Estimated peak GA usage is 4099455 doubles 20725 Estimated peak MA usage is 600 doubles 20726 20727 1 smallest eigenvalue differences (eV) 20728-------------------------------------------------------- 20729 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 20730-------------------------------------------------------- 20731 1 1 27 28 b2u -0.304 0.152 12.404 20732-------------------------------------------------------- 20733 20734 Entering Davidson iterations 20735 Restricted singlet excited states 20736 20737 Iter NTrls NConv DeltaV DeltaE Time 20738 ---- ------ ------ --------- --------- --------- 20739 1 1 0 0.22E-01 0.10+100 3.5 20740 2 2 0 0.13E-01 0.52E-03 3.5 20741 3 3 0 0.18E-03 0.15E-03 3.5 20742 4 4 1 0.17E-05 0.21E-07 3.5 20743 ---- ------ ------ --------- --------- --------- 20744 Convergence criterion met 20745 20746 Ground state ag -7238.133557084559 a.u. 20747 20748 ---------------------------------------------------------------------------- 20749 Root 1 singlet b2u 0.461542234 a.u. 12.5592 eV 20750 ---------------------------------------------------------------------------- 20751 Transition Moments X 0.00000 Y -1.01429 Z 0.00000 20752 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 20753 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 20754 Dipole Oscillator Strength 0.31655 20755 20756 Occ. 27 b2u --- Virt. 28 ag 0.99923 20757 20758 Target root = 1 20759 Target symmetry = none 20760 Ground state energy = -7238.133557084559 20761 Excitation energy = 0.461542233891 20762 Excited state energy = -7237.672014850668 20763 20764 20765 1 smallest eigenvalue differences (eV) 20766-------------------------------------------------------- 20767 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 20768-------------------------------------------------------- 20769 1 1 27 28 b2u -0.304 0.152 12.404 20770-------------------------------------------------------- 20771 20772 Entering Davidson iterations 20773 Restricted triplet excited states 20774 20775 Iter NTrls NConv DeltaV DeltaE Time 20776 ---- ------ ------ --------- --------- --------- 20777 1 1 0 0.29E-01 0.10+100 3.5 20778 2 2 0 0.10E-02 0.63E-03 3.5 20779 3 3 0 0.42E-03 0.91E-05 3.5 20780 4 4 1 0.28E-05 0.35E-06 3.5 20781 ---- ------ ------ --------- --------- --------- 20782 Convergence criterion met 20783 20784 Ground state ag -7238.133557084559 a.u. 20785 20786 ---------------------------------------------------------------------------- 20787 Root 1 triplet b2u 0.457056668 a.u. 12.4372 eV 20788 ---------------------------------------------------------------------------- 20789 Transition Moments Spin forbidden 20790 Oscillator Strength Spin forbidden 20791 20792 Occ. 27 b2u --- Virt. 28 ag -0.99949 20793 20794 Target root = 1 20795 Target symmetry = none 20796 Ground state energy = -7238.133557084559 20797 Excitation energy = 0.457056668233 20798 Excited state energy = -7237.676500416326 20799 20800 20801 Task times cpu: 44.9s wall: 45.0s 20802 20803 20804 NWChem Input Module 20805 ------------------- 20806 20807 20808 20809 NWChem DFT Module 20810 ----------------- 20811 20812 20813 20814 20815 Summary of "ao basis" -> "ao basis" (cartesian) 20816 ------------------------------------------------------------------------------ 20817 Tag Description Shells Functions and Types 20818 ---------------- ------------------------------ ------ --------------------- 20819 Xe user specified 14 39 6s5p3d 20820 20821 20822 Symmetry analysis of basis 20823 -------------------------- 20824 20825 ag 15 20826 au 0 20827 b1g 3 20828 b1u 5 20829 b2g 3 20830 b2u 5 20831 b3g 3 20832 b3u 5 20833 20834 Caching 1-el integrals 20835 20836 General Information 20837 ------------------- 20838 SCF calculation type: DFT 20839 Wavefunction type: closed shell. 20840 No. of atoms : 5 20841 No. of electrons : 54 20842 Alpha electrons : 27 20843 Beta electrons : 27 20844 Charge : 0 20845 Spin multiplicity: 1 20846 Use of symmetry is: off; symmetry adaption is: on 20847 Maximum number of iterations: 30 20848 AO basis - number of functions: 39 20849 number of shells: 14 20850 Convergence on energy requested: 1.00D-06 20851 Convergence on density requested: 1.00D-05 20852 Convergence on gradient requested: 5.00D-04 20853 20854 XC Information 20855 -------------- 20856 Becke 1997GGA-1 Method XC Potential 20857 Becke 1997GGA-1 Exchange Functional 1.000 20858 Becke 1997GGA-1 Correlation Potential 1.000 20859 20860 Grid Information 20861 ---------------- 20862 Grid used for XC integration: medium 20863 Radial quadrature: Mura-Knowles 20864 Angular quadrature: Lebedev. 20865 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 20866 --- ---------- --------- --------- --------- 20867 bq 0.00 0 0.0 0 20868 Xe 1.40 123 6.0 590 20869 Grid pruning is: on 20870 Number of quadrature shells: 123 20871 Spatial weights used: Erf1 20872 20873 Convergence Information 20874 ----------------------- 20875 Convergence aids based upon iterative change in 20876 total energy or number of iterations. 20877 Levelshifting, if invoked, occurs when the 20878 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 20879 DIIS, if invoked, will attempt to extrapolate 20880 using up to (NFOCK): 10 stored Fock matrices. 20881 20882 Damping( 0%) Levelshifting(0.5) DIIS 20883 --------------- ------------------- --------------- 20884 dE on: start ASAP start 20885 dE off: 2 iters 30 iters 30 iters 20886 20887 20888 Screening Tolerance Information 20889 ------------------------------- 20890 Density screening/tol_rho: 1.00D-10 20891 AO Gaussian exp screening on grid/accAOfunc: 14 20892 CD Gaussian exp screening on grid/accCDfunc: 20 20893 XC Gaussian exp screening on grid/accXCfunc: 20 20894 Schwarz screening/accCoul: 1.00D-08 20895 20896 20897 Superposition of Atomic Density Guess 20898 ------------------------------------- 20899 20900 Sum of atomic energies: -7231.25406038 20901 20902 Non-variational initial energy 20903 ------------------------------ 20904 20905 Total energy = -7231.254059 20906 1-e energy = -9930.471514 20907 2-e energy = 2699.217456 20908 HOMO = -0.458175 20909 LUMO = 0.296206 20910 20911 20912 Symmetry analysis of molecular orbitals - initial 20913 ------------------------------------------------- 20914 20915 Numbering of irreducible representations: 20916 20917 1 ag 2 au 3 b1g 4 b1u 5 b2g 20918 6 b2u 7 b3g 8 b3u 20919 20920 Orbital symmetries: 20921 20922 1 ag 2 ag 3 b1u 4 b3u 5 b2u 20923 6 ag 7 b1u 8 b3u 9 b2u 10 ag 20924 11 b2g 12 b3g 13 b1g 14 ag 15 ag 20925 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 20926 21 b3g 22 b1g 23 ag 24 ag 25 b1u 20927 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 20928 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 20929 36 ag 37 ag 20930 20931 Time after variat. SCF: 2322.3 20932 Time prior to 1st pass: 2322.3 20933 20934 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 20935 Record size in doubles = 12289 No. of grid_pts per rec = 3070 20936 Max. records in memory = 27 Max. recs in file = ********* 20937 20938 20939 !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated 20940 20941 Symmetry fudging 20942 20943 Memory utilization after 1st SCF pass: 20944 Heap Space remaining (MW): 12.77 12769388 20945 Stack Space remaining (MW): 13.11 13106872 20946 20947 convergence iter energy DeltaE RMS-Dens Diis-err time 20948 ---------------- ----- ----------------- --------- --------- --------- ------ 20949 d= 0,ls=0.0,diis 1 -7239.4918999265 -7.24D+03 3.26D-02 7.69D+00 2324.5 20950 20951 !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated 20952 20953 Symmetry fudging 20954 d= 0,ls=0.0,diis 2 -7239.5007083138 -8.81D-03 1.61D-02 2.96D-02 2326.6 20955 20956 !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated 20957 20958 Symmetry fudging 20959 d= 0,ls=0.0,diis 3 -7239.5081280474 -7.42D-03 4.79D-03 1.04D-02 2328.7 20960 20961 !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated 20962 20963 Symmetry fudging 20964 d= 0,ls=0.0,diis 4 -7239.5091980632 -1.07D-03 1.08D-03 4.96D-05 2330.8 20965 20966 !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated 20967 20968 Symmetry fudging 20969 d= 0,ls=0.0,diis 5 -7239.5092036551 -5.59D-06 5.67D-04 3.32D-05 2332.9 20970 20971 !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated 20972 20973 Symmetry fudging 20974 Resetting Diis 20975 d= 0,ls=0.0,diis 6 -7239.5092122803 -8.63D-06 7.60D-05 7.00D-07 2335.1 20976 20977 !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated 20978 20979 Symmetry fudging 20980 d= 0,ls=0.0,diis 7 -7239.5092126845 -4.04D-07 3.24D-06 6.01D-10 2337.3 20981 20982 20983 Total DFT energy = -7239.509212684532 20984 One electron energy = -9934.878122420147 20985 Coulomb energy = 2882.579570702653 20986 Exchange-Corr. energy = -187.210660967039 20987 Nuclear repulsion energy = 0.000000000000 20988 20989 Numeric. integr. density = 54.000000157106 20990 20991 Total iterative time = 14.9s 20992 20993 20994 20995 Occupations of the irreducible representations 20996 ---------------------------------------------- 20997 20998 irrep alpha beta 20999 -------- -------- -------- 21000 ag 9.0 9.0 21001 au 0.0 0.0 21002 b1g 2.0 2.0 21003 b1u 4.0 4.0 21004 b2g 2.0 2.0 21005 b2u 4.0 4.0 21006 b3g 2.0 2.0 21007 b3u 4.0 4.0 21008 21009 21010 DFT Final Molecular Orbital Analysis 21011 ------------------------------------ 21012 21013 Vector 17 Occ=2.000000D+00 E=-5.157488D+00 Symmetry=b3u 21014 MO Center= 2.0D-13, 6.9D-24, -8.1D-24, r^2= 1.9D-01 21015 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21016 ----- ------------ --------------- ----- ------------ --------------- 21017 13 1.191912 5 Xe px 10 0.731657 5 Xe px 21018 7 -0.214286 5 Xe px 21019 21020 Vector 18 Occ=2.000000D+00 E=-5.157487D+00 Symmetry=b2u 21021 MO Center= -6.3D-24, -1.8D-13, -6.7D-24, r^2= 1.9D-01 21022 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21023 ----- ------------ --------------- ----- ------------ --------------- 21024 14 1.191912 5 Xe py 11 0.731657 5 Xe py 21025 8 -0.214286 5 Xe py 21026 21027 Vector 19 Occ=2.000000D+00 E=-2.356931D+00 Symmetry=ag 21028 MO Center= -8.4D-18, 8.2D-19, -1.3D-17, r^2= 2.5D-01 21029 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21030 ----- ------------ --------------- ----- ------------ --------------- 21031 33 1.042921 5 Xe dzz 28 -0.763430 5 Xe dxx 21032 27 -0.415792 5 Xe dzz 22 0.304365 5 Xe dxx 21033 31 -0.279490 5 Xe dyy 21034 21035 Vector 20 Occ=2.000000D+00 E=-2.356931D+00 Symmetry=b2g 21036 MO Center= -2.5D-17, -9.0D-29, -2.4D-17, r^2= 2.5D-01 21037 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21038 ----- ------------ --------------- ----- ------------ --------------- 21039 30 1.870092 5 Xe dxz 24 -0.745570 5 Xe dxz 21040 21041 Vector 21 Occ=2.000000D+00 E=-2.356929D+00 Symmetry=b3g 21042 MO Center= 8.2D-29, 2.0D-17, -2.0D-17, r^2= 2.5D-01 21043 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21044 ----- ------------ --------------- ----- ------------ --------------- 21045 32 1.870093 5 Xe dyz 26 -0.745570 5 Xe dyz 21046 21047 Vector 22 Occ=2.000000D+00 E=-2.356928D+00 Symmetry=b1g 21048 MO Center= -2.1D-17, 2.0D-17, 7.7D-29, r^2= 2.5D-01 21049 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21050 ----- ------------ --------------- ----- ------------ --------------- 21051 29 1.870093 5 Xe dxy 23 -0.745570 5 Xe dxy 21052 21053 Vector 23 Occ=2.000000D+00 E=-2.356928D+00 Symmetry=ag 21054 MO Center= -1.1D-17, 1.1D-17, -1.6D-18, r^2= 2.5D-01 21055 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21056 ----- ------------ --------------- ----- ------------ --------------- 21057 31 1.042897 5 Xe dyy 28 -0.763495 5 Xe dxx 21058 25 -0.415783 5 Xe dyy 22 0.304391 5 Xe dxx 21059 33 -0.279403 5 Xe dzz 21060 21061 Vector 24 Occ=2.000000D+00 E=-6.709900D-01 Symmetry=ag 21062 MO Center= -5.5D-11, 7.1D-11, -6.3D-11, r^2= 1.2D+00 21063 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21064 ----- ------------ --------------- ----- ------------ --------------- 21065 5 0.696566 5 Xe s 4 0.678779 5 Xe s 21066 6 -0.398197 5 Xe s 3 -0.289370 5 Xe s 21067 21068 Vector 25 Occ=2.000000D+00 E=-3.070625D-01 Symmetry=b1u 21069 MO Center= -9.7D-22, 6.9D-22, 6.3D-11, r^2= 1.7D+00 21070 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21071 ----- ------------ --------------- ----- ------------ --------------- 21072 18 0.962406 5 Xe pz 15 0.564933 5 Xe pz 21073 12 0.254140 5 Xe pz 21 0.214560 5 Xe pz 21074 21075 Vector 26 Occ=2.000000D+00 E=-3.070520D-01 Symmetry=b3u 21076 MO Center= 5.4D-11, 5.7D-22, -8.3D-22, r^2= 1.7D+00 21077 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21078 ----- ------------ --------------- ----- ------------ --------------- 21079 16 0.962427 5 Xe px 13 0.564941 5 Xe px 21080 10 0.254143 5 Xe px 19 0.214536 5 Xe px 21081 21082 Vector 27 Occ=2.000000D+00 E=-3.070415D-01 Symmetry=b2u 21083 MO Center= -7.5D-22, -7.0D-11, -7.7D-22, r^2= 1.7D+00 21084 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21085 ----- ------------ --------------- ----- ------------ --------------- 21086 17 0.962448 5 Xe py 14 0.564949 5 Xe py 21087 11 0.254147 5 Xe py 20 0.214512 5 Xe py 21088 21089 Vector 28 Occ=0.000000D+00 E= 1.634108D-01 Symmetry=ag 21090 MO Center= 2.1D-18, -1.1D-18, 1.8D-18, r^2= 4.1D+00 21091 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21092 ----- ------------ --------------- ----- ------------ --------------- 21093 6 4.821293 5 Xe s 5 1.755712 5 Xe s 21094 34 -1.168483 5 Xe dxx 37 -1.168591 5 Xe dyy 21095 39 -1.168375 5 Xe dzz 4 0.724572 5 Xe s 21096 28 0.640667 5 Xe dxx 31 0.640631 5 Xe dyy 21097 33 0.640703 5 Xe dzz 3 -0.386793 5 Xe s 21098 21099 Vector 29 Occ=0.000000D+00 E= 1.970741D-01 Symmetry=b1u 21100 MO Center= -8.9D-23, 6.1D-23, 7.0D-13, r^2= 5.1D+00 21101 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21102 ----- ------------ --------------- ----- ------------ --------------- 21103 21 1.342985 5 Xe pz 18 -1.200619 5 Xe pz 21104 15 -0.478724 5 Xe pz 12 -0.204123 5 Xe pz 21105 21106 Vector 30 Occ=0.000000D+00 E= 1.971062D-01 Symmetry=b3u 21107 MO Center= 2.9D-13, 2.8D-23, -4.2D-23, r^2= 5.1D+00 21108 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21109 ----- ------------ --------------- ----- ------------ --------------- 21110 19 1.342989 5 Xe px 16 -1.200603 5 Xe px 21111 13 -0.478714 5 Xe px 10 -0.204119 5 Xe px 21112 21113 Vector 31 Occ=0.000000D+00 E= 1.971382D-01 Symmetry=b2u 21114 MO Center= -8.3D-23, -9.5D-13, -8.2D-23, r^2= 5.1D+00 21115 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21116 ----- ------------ --------------- ----- ------------ --------------- 21117 20 1.342993 5 Xe py 17 -1.200586 5 Xe py 21118 14 -0.478704 5 Xe py 11 -0.204114 5 Xe py 21119 21120 Vector 32 Occ=0.000000D+00 E= 2.651041D-01 Symmetry=ag 21121 MO Center= 1.3D-18, -2.2D-19, 3.3D-18, r^2= 1.9D+00 21122 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21123 ----- ------------ --------------- ----- ------------ --------------- 21124 39 1.013869 5 Xe dzz 34 -0.742098 5 Xe dxx 21125 33 0.340038 5 Xe dzz 37 -0.271439 5 Xe dyy 21126 28 -0.249061 5 Xe dxx 21127 21128 Vector 33 Occ=0.000000D+00 E= 2.651056D-01 Symmetry=b2g 21129 MO Center= 5.9D-18, -6.1D-29, 6.0D-18, r^2= 1.9D+00 21130 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21131 ----- ------------ --------------- ----- ------------ --------------- 21132 36 1.817866 5 Xe dxz 30 0.609866 5 Xe dxz 21133 24 -0.216025 5 Xe dxz 21134 21135 Vector 34 Occ=0.000000D+00 E= 2.651137D-01 Symmetry=b3g 21136 MO Center= 5.9D-29, -5.1D-18, 5.0D-18, r^2= 1.9D+00 21137 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21138 ----- ------------ --------------- ----- ------------ --------------- 21139 38 1.817866 5 Xe dyz 32 0.609865 5 Xe dyz 21140 26 -0.216024 5 Xe dyz 21141 21142 Vector 35 Occ=0.000000D+00 E= 2.651218D-01 Symmetry=b1g 21143 MO Center= 4.9D-18, -5.1D-18, 4.2D-29, r^2= 1.9D+00 21144 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21145 ----- ------------ --------------- ----- ------------ --------------- 21146 35 1.817866 5 Xe dxy 29 0.609865 5 Xe dxy 21147 23 -0.216024 5 Xe dxy 21148 21149 Vector 36 Occ=0.000000D+00 E= 2.651233D-01 Symmetry=ag 21150 MO Center= 1.9D-18, -3.1D-18, 3.8D-19, r^2= 1.9D+00 21151 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21152 ----- ------------ --------------- ----- ------------ --------------- 21153 37 1.013697 5 Xe dyy 34 -0.742184 5 Xe dxx 21154 31 0.340178 5 Xe dyy 39 -0.271845 5 Xe dzz 21155 28 -0.248892 5 Xe dxx 21156 21157 Vector 37 Occ=0.000000D+00 E= 1.116643D+00 Symmetry=ag 21158 MO Center= 4.2D-19, -5.3D-19, 5.4D-19, r^2= 2.9D+00 21159 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21160 ----- ------------ --------------- ----- ------------ --------------- 21161 6 5.914328 5 Xe s 34 -2.760532 5 Xe dxx 21162 37 -2.760538 5 Xe dyy 39 -2.760526 5 Xe dzz 21163 28 1.473694 5 Xe dxx 31 1.473692 5 Xe dyy 21164 33 1.473696 5 Xe dzz 5 -1.273109 5 Xe s 21165 4 1.189992 5 Xe s 2 -0.154392 5 Xe s 21166 21167 21168 center of mass 21169 -------------- 21170 x = 0.00000000 y = 0.00000000 z = 0.00000000 21171 21172 moments of inertia (a.u.) 21173 ------------------ 21174 0.000000000000 0.000000000000 0.000000000000 21175 0.000000000000 0.000000000000 0.000000000000 21176 0.000000000000 0.000000000000 0.000000000000 21177 21178 Multipole analysis of the density 21179 --------------------------------- 21180 21181 L x y z total alpha beta nuclear 21182 - - - - ----- ----- ---- ------- 21183 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 21184 21185 1 1 0 0 0.000000 0.000000 0.000000 0.000000 21186 1 0 1 0 0.000000 0.000000 0.000000 0.000000 21187 1 0 0 1 0.000000 0.000000 0.000000 0.000000 21188 21189 2 2 0 0 -20.316253 -10.158126 -10.158126 0.000000 21190 2 1 1 0 0.000000 0.000000 0.000000 0.000000 21191 2 1 0 1 0.000000 0.000000 0.000000 0.000000 21192 2 0 2 0 -20.316058 -10.158029 -10.158029 0.000000 21193 2 0 1 1 0.000000 0.000000 0.000000 0.000000 21194 2 0 0 2 -20.316447 -10.158224 -10.158224 0.000000 21195 21196 NWChem TDDFT Module 21197 ------------------- 21198 21199 21200 General Information 21201 ------------------- 21202 No. of orbitals : 78 21203 Alpha orbitals : 39 21204 Beta orbitals : 39 21205 Alpha frozen cores : 0 21206 Beta frozen cores : 0 21207 Alpha frozen virtuals : 0 21208 Beta frozen virtuals : 0 21209 Spin multiplicity : 1 21210 Number of AO functions : 39 21211 Use of symmetry is : off 21212 Symmetry adaption is : on 21213 Schwarz screening : 0.10D-07 21214 21215 XC Information 21216 -------------- 21217 Becke 1997GGA-1 Method XC Potential 21218 Becke 1997GGA-1 Exchange Functional 1.00 21219 Becke 1997GGA-1 Correlation Potential 1.00 21220 21221 TDDFT Information 21222 ----------------- 21223 Calculation type : Tamm-Dancoff TDDFT 21224 Wavefunction type : Restricted singlets & triplets 21225 No. of electrons : 54 21226 Alpha electrons : 27 21227 Beta electrons : 27 21228 No. of roots : 1 21229 Max subspacesize : 4200 21230 Max iterations : 100 21231 Target root : 1 21232 Target symmetry : none 21233 Symmetry restriction : off 21234 Algorithm : Optimal 21235 Davidson threshold : 0.10D-03 21236 21237 Memory Information 21238 ------------------ 21239 Available GA space size is 26212879 doubles 21240 Available MA space size is 26208370 doubles 21241 Length of a trial vector is 324 21242 Algorithm : Incore multiple tensor contraction 21243 Estimated peak GA usage is 4099455 doubles 21244 Estimated peak MA usage is 600 doubles 21245 21246 1 smallest eigenvalue differences (eV) 21247-------------------------------------------------------- 21248 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 21249-------------------------------------------------------- 21250 1 1 27 28 b2u -0.307 0.163 12.802 21251-------------------------------------------------------- 21252 21253 Entering Davidson iterations 21254 Restricted singlet excited states 21255 21256 Iter NTrls NConv DeltaV DeltaE Time 21257 ---- ------ ------ --------- --------- --------- 21258 1 1 0 0.21E-01 0.10+100 3.5 21259 2 2 0 0.13E-01 0.32E-03 3.5 21260 3 3 0 0.19E-03 0.11E-03 3.5 21261 4 4 1 0.17E-05 0.24E-07 3.5 21262 ---- ------ ------ --------- --------- --------- 21263 Convergence criterion met 21264 21265 Ground state ag -7239.509212684532 a.u. 21266 21267 ---------------------------------------------------------------------------- 21268 Root 1 singlet b2u 0.471847520 a.u. 12.8396 eV 21269 ---------------------------------------------------------------------------- 21270 Transition Moments X 0.00000 Y -1.01443 Z 0.00000 21271 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 21272 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 21273 Dipole Oscillator Strength 0.32371 21274 21275 Occ. 27 b2u --- Virt. 28 ag 0.99956 21276 21277 Target root = 1 21278 Target symmetry = none 21279 Ground state energy = -7239.509212684532 21280 Excitation energy = 0.471847519783 21281 Excited state energy = -7239.037365164750 21282 21283 21284 1 smallest eigenvalue differences (eV) 21285-------------------------------------------------------- 21286 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 21287-------------------------------------------------------- 21288 1 1 27 28 b2u -0.307 0.163 12.802 21289-------------------------------------------------------- 21290 21291 Entering Davidson iterations 21292 Restricted triplet excited states 21293 21294 Iter NTrls NConv DeltaV DeltaE Time 21295 ---- ------ ------ --------- --------- --------- 21296 1 1 0 0.32E-01 0.10+100 3.5 21297 2 2 0 0.20E-02 0.83E-03 3.5 21298 3 3 0 0.73E-03 0.37E-04 3.5 21299 4 4 1 0.51E-05 0.90E-06 3.5 21300 ---- ------ ------ --------- --------- --------- 21301 Convergence criterion met 21302 21303 Ground state ag -7239.509212684532 a.u. 21304 21305 ---------------------------------------------------------------------------- 21306 Root 1 triplet b2u 0.469362076 a.u. 12.7720 eV 21307 ---------------------------------------------------------------------------- 21308 Transition Moments Spin forbidden 21309 Oscillator Strength Spin forbidden 21310 21311 Occ. 27 b2u --- Virt. 28 ag -0.99852 21312 21313 Target root = 1 21314 Target symmetry = none 21315 Ground state energy = -7239.509212684532 21316 Excitation energy = 0.469362076226 21317 Excited state energy = -7239.039850608306 21318 21319 21320 Task times cpu: 45.0s wall: 45.2s 21321 21322 21323 NWChem Input Module 21324 ------------------- 21325 21326 21327 21328 NWChem DFT Module 21329 ----------------- 21330 21331 21332 21333 21334 Summary of "ao basis" -> "ao basis" (cartesian) 21335 ------------------------------------------------------------------------------ 21336 Tag Description Shells Functions and Types 21337 ---------------- ------------------------------ ------ --------------------- 21338 Xe user specified 14 39 6s5p3d 21339 21340 21341 Symmetry analysis of basis 21342 -------------------------- 21343 21344 ag 15 21345 au 0 21346 b1g 3 21347 b1u 5 21348 b2g 3 21349 b2u 5 21350 b3g 3 21351 b3u 5 21352 21353 Caching 1-el integrals 21354 21355 General Information 21356 ------------------- 21357 SCF calculation type: DFT 21358 Wavefunction type: closed shell. 21359 No. of atoms : 5 21360 No. of electrons : 54 21361 Alpha electrons : 27 21362 Beta electrons : 27 21363 Charge : 0 21364 Spin multiplicity: 1 21365 Use of symmetry is: off; symmetry adaption is: on 21366 Maximum number of iterations: 30 21367 AO basis - number of functions: 39 21368 number of shells: 14 21369 Convergence on energy requested: 1.00D-06 21370 Convergence on density requested: 1.00D-05 21371 Convergence on gradient requested: 5.00D-04 21372 21373 XC Information 21374 -------------- 21375 Becke 1998 Method XC Functional 21376 Hartree-Fock (Exact) Exchange 0.220 21377 Becke 1998 Exchange Functional 1.000 21378 Becke 1998 Correlation Functional 1.000 21379 21380 Grid Information 21381 ---------------- 21382 Grid used for XC integration: medium 21383 Radial quadrature: Mura-Knowles 21384 Angular quadrature: Lebedev. 21385 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 21386 --- ---------- --------- --------- --------- 21387 bq 0.00 0 0.0 0 21388 Xe 1.40 123 6.0 590 21389 Grid pruning is: on 21390 Number of quadrature shells: 123 21391 Spatial weights used: Erf1 21392 21393 Convergence Information 21394 ----------------------- 21395 Convergence aids based upon iterative change in 21396 total energy or number of iterations. 21397 Levelshifting, if invoked, occurs when the 21398 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 21399 DIIS, if invoked, will attempt to extrapolate 21400 using up to (NFOCK): 10 stored Fock matrices. 21401 21402 Damping( 0%) Levelshifting(0.5) DIIS 21403 --------------- ------------------- --------------- 21404 dE on: start ASAP start 21405 dE off: 2 iters 30 iters 30 iters 21406 21407 21408 Screening Tolerance Information 21409 ------------------------------- 21410 Density screening/tol_rho: 1.00D-10 21411 AO Gaussian exp screening on grid/accAOfunc: 14 21412 CD Gaussian exp screening on grid/accCDfunc: 20 21413 XC Gaussian exp screening on grid/accXCfunc: 20 21414 Schwarz screening/accCoul: 1.00D-08 21415 21416 21417 Superposition of Atomic Density Guess 21418 ------------------------------------- 21419 21420 Sum of atomic energies: -7231.25406038 21421 21422 Non-variational initial energy 21423 ------------------------------ 21424 21425 Total energy = -7231.254059 21426 1-e energy = -9930.471514 21427 2-e energy = 2699.217456 21428 HOMO = -0.458175 21429 LUMO = 0.296206 21430 21431 21432 Symmetry analysis of molecular orbitals - initial 21433 ------------------------------------------------- 21434 21435 Numbering of irreducible representations: 21436 21437 1 ag 2 au 3 b1g 4 b1u 5 b2g 21438 6 b2u 7 b3g 8 b3u 21439 21440 Orbital symmetries: 21441 21442 1 ag 2 ag 3 b1u 4 b3u 5 b2u 21443 6 ag 7 b1u 8 b3u 9 b2u 10 ag 21444 11 b2g 12 b3g 13 b1g 14 ag 15 ag 21445 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 21446 21 b3g 22 b1g 23 ag 24 ag 25 b1u 21447 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 21448 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 21449 36 ag 37 ag 21450 21451 Time after variat. SCF: 2367.3 21452 Time prior to 1st pass: 2367.3 21453 21454 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 21455 Record size in doubles = 12289 No. of grid_pts per rec = 3070 21456 Max. records in memory = 27 Max. recs in file = ********* 21457 21458 21459 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 21460 21461 Symmetry fudging 21462 21463 Memory utilization after 1st SCF pass: 21464 Heap Space remaining (MW): 12.77 12769388 21465 Stack Space remaining (MW): 13.11 13106872 21466 21467 convergence iter energy DeltaE RMS-Dens Diis-err time 21468 ---------------- ----- ----------------- --------- --------- --------- ------ 21469 d= 0,ls=0.0,diis 1 -7234.2498969449 -7.23D+03 1.46D-02 3.17D+00 2369.7 21470 21471 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 21472 21473 Symmetry fudging 21474 d= 0,ls=0.0,diis 2 -7234.2544605254 -4.56D-03 4.77D-03 3.29D-03 2372.1 21475 21476 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 21477 21478 Symmetry fudging 21479 d= 0,ls=0.0,diis 3 -7234.2567150488 -2.25D-03 9.34D-04 7.93D-04 2374.5 21480 21481 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 21482 21483 Symmetry fudging 21484 d= 0,ls=0.0,diis 4 -7234.2567752488 -6.02D-05 4.23D-04 2.05D-05 2377.0 21485 21486 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 21487 21488 Symmetry fudging 21489 d= 0,ls=0.0,diis 5 -7234.2567795339 -4.29D-06 1.56D-04 2.37D-06 2379.4 21490 21491 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 21492 21493 Symmetry fudging 21494 d= 0,ls=0.0,diis 6 -7234.2567798387 -3.05D-07 3.55D-05 1.55D-07 2381.8 21495 21496 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 21497 21498 Symmetry fudging 21499 d= 0,ls=0.0,diis 7 -7234.2567799574 -1.19D-07 2.11D-06 5.42D-10 2384.2 21500 21501 21502 Total DFT energy = -7234.256779957414 21503 One electron energy = -9931.892855193571 21504 Coulomb energy = 2879.500463029423 21505 Exchange-Corr. energy = -181.864387793265 21506 Nuclear repulsion energy = 0.000000000000 21507 21508 Numeric. integr. density = 54.000000162819 21509 21510 Total iterative time = 16.9s 21511 21512 21513 21514 Occupations of the irreducible representations 21515 ---------------------------------------------- 21516 21517 irrep alpha beta 21518 -------- -------- -------- 21519 ag 9.0 9.0 21520 au 0.0 0.0 21521 b1g 2.0 2.0 21522 b1u 4.0 4.0 21523 b2g 2.0 2.0 21524 b2u 4.0 4.0 21525 b3g 2.0 2.0 21526 b3u 4.0 4.0 21527 21528 21529 DFT Final Molecular Orbital Analysis 21530 ------------------------------------ 21531 21532 Vector 17 Occ=2.000000D+00 E=-5.298112D+00 Symmetry=b3u 21533 MO Center= -3.6D-10, 1.6D-19, -1.9D-19, r^2= 1.9D-01 21534 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21535 ----- ------------ --------------- ----- ------------ --------------- 21536 13 1.189125 5 Xe px 10 0.731649 5 Xe px 21537 7 -0.214625 5 Xe px 21538 21539 Vector 18 Occ=2.000000D+00 E=-5.298111D+00 Symmetry=b2u 21540 MO Center= -1.4D-19, 3.1D-10, -1.4D-19, r^2= 1.9D-01 21541 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21542 ----- ------------ --------------- ----- ------------ --------------- 21543 14 1.189125 5 Xe py 11 0.731649 5 Xe py 21544 8 -0.214625 5 Xe py 21545 21546 Vector 19 Occ=2.000000D+00 E=-2.412847D+00 Symmetry=ag 21547 MO Center= -7.2D-18, 8.0D-19, -1.3D-17, r^2= 2.5D-01 21548 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21549 ----- ------------ --------------- ----- ------------ --------------- 21550 33 1.041063 5 Xe dzz 28 -0.762106 5 Xe dxx 21551 27 -0.416600 5 Xe dzz 22 0.304970 5 Xe dxx 21552 31 -0.278956 5 Xe dyy 21553 21554 Vector 20 Occ=2.000000D+00 E=-2.412846D+00 Symmetry=b2g 21555 MO Center= -2.5D-17, -3.6D-27, -2.4D-17, r^2= 2.5D-01 21556 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21557 ----- ------------ --------------- ----- ------------ --------------- 21558 30 1.866780 5 Xe dxz 24 -0.747025 5 Xe dxz 21559 21560 Vector 21 Occ=2.000000D+00 E=-2.412845D+00 Symmetry=b3g 21561 MO Center= 3.1D-27, 2.0D-17, -2.0D-17, r^2= 2.5D-01 21562 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21563 ----- ------------ --------------- ----- ------------ --------------- 21564 32 1.866780 5 Xe dyz 26 -0.747025 5 Xe dyz 21565 21566 Vector 22 Occ=2.000000D+00 E=-2.412844D+00 Symmetry=b1g 21567 MO Center= -2.1D-17, 2.0D-17, 3.1D-27, r^2= 2.5D-01 21568 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21569 ----- ------------ --------------- ----- ------------ --------------- 21570 29 1.866780 5 Xe dxy 23 -0.747025 5 Xe dxy 21571 21572 Vector 23 Occ=2.000000D+00 E=-2.412843D+00 Symmetry=ag 21573 MO Center= -9.5D-18, 1.1D-17, -1.6D-18, r^2= 2.5D-01 21574 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21575 ----- ------------ --------------- ----- ------------ --------------- 21576 31 1.041060 5 Xe dyy 28 -0.762113 5 Xe dxx 21577 25 -0.416599 5 Xe dyy 22 0.304973 5 Xe dxx 21578 33 -0.278947 5 Xe dzz 21579 21580 Vector 24 Occ=2.000000D+00 E=-7.354975D-01 Symmetry=ag 21581 MO Center= 5.9D-18, -5.3D-18, 5.9D-18, r^2= 1.2D+00 21582 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21583 ----- ------------ --------------- ----- ------------ --------------- 21584 5 0.697097 5 Xe s 4 0.610867 5 Xe s 21585 6 -0.440504 5 Xe s 3 -0.285379 5 Xe s 21586 21587 Vector 25 Occ=2.000000D+00 E=-3.452832D-01 Symmetry=b1u 21588 MO Center= 3.4D-20, -3.4D-20, -1.1D-11, r^2= 1.7D+00 21589 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21590 ----- ------------ --------------- ----- ------------ --------------- 21591 18 0.944749 5 Xe pz 15 0.561542 5 Xe pz 21592 12 0.253583 5 Xe pz 21 0.234187 5 Xe pz 21593 21594 Vector 26 Occ=2.000000D+00 E=-3.452727D-01 Symmetry=b3u 21595 MO Center= -1.1D-11, -3.4D-20, 3.3D-20, r^2= 1.7D+00 21596 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21597 ----- ------------ --------------- ----- ------------ --------------- 21598 16 0.944771 5 Xe px 13 0.561550 5 Xe px 21599 10 0.253587 5 Xe px 19 0.234163 5 Xe px 21600 21601 Vector 27 Occ=2.000000D+00 E=-3.452622D-01 Symmetry=b2u 21602 MO Center= 3.5D-20, 1.1D-11, 3.4D-20, r^2= 1.7D+00 21603 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21604 ----- ------------ --------------- ----- ------------ --------------- 21605 17 0.944793 5 Xe py 14 0.561559 5 Xe py 21606 11 0.253590 5 Xe py 20 0.234139 5 Xe py 21607 21608 Vector 28 Occ=0.000000D+00 E= 1.766905D-01 Symmetry=ag 21609 MO Center= -2.3D-09, 7.1D-10, 2.1D-10, r^2= 4.2D+00 21610 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21611 ----- ------------ --------------- ----- ------------ --------------- 21612 6 4.961551 5 Xe s 5 1.740502 5 Xe s 21613 34 -1.235534 5 Xe dxx 37 -1.235614 5 Xe dyy 21614 39 -1.235454 5 Xe dzz 4 0.737645 5 Xe s 21615 28 0.664622 5 Xe dxx 31 0.664594 5 Xe dyy 21616 33 0.664649 5 Xe dzz 3 -0.388348 5 Xe s 21617 21618 Vector 29 Occ=0.000000D+00 E= 2.164813D-01 Symmetry=b1u 21619 MO Center= 3.4D-21, -4.0D-21, -2.1D-10, r^2= 5.0D+00 21620 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21621 ----- ------------ --------------- ----- ------------ --------------- 21622 21 1.339707 5 Xe pz 18 -1.214595 5 Xe pz 21623 15 -0.489396 5 Xe pz 12 -0.209483 5 Xe pz 21624 21625 Vector 30 Occ=0.000000D+00 E= 2.165129D-01 Symmetry=b3u 21626 MO Center= 2.3D-09, -2.8D-20, 3.4D-20, r^2= 5.0D+00 21627 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21628 ----- ------------ --------------- ----- ------------ --------------- 21629 19 1.339711 5 Xe px 16 -1.214578 5 Xe px 21630 13 -0.489386 5 Xe px 10 -0.209479 5 Xe px 21631 21632 Vector 31 Occ=0.000000D+00 E= 2.165445D-01 Symmetry=b2u 21633 MO Center= 1.4D-20, -7.1D-10, 1.4D-20, r^2= 5.0D+00 21634 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21635 ----- ------------ --------------- ----- ------------ --------------- 21636 20 1.339715 5 Xe py 17 -1.214561 5 Xe py 21637 14 -0.489376 5 Xe py 11 -0.209474 5 Xe py 21638 21639 Vector 32 Occ=0.000000D+00 E= 3.076699D-01 Symmetry=ag 21640 MO Center= 1.4D-18, -2.0D-19, 3.2D-18, r^2= 1.9D+00 21641 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21642 ----- ------------ --------------- ----- ------------ --------------- 21643 39 1.013807 5 Xe dzz 34 -0.742048 5 Xe dxx 21644 33 0.345568 5 Xe dzz 37 -0.271490 5 Xe dyy 21645 28 -0.253075 5 Xe dxx 21646 21647 Vector 33 Occ=0.000000D+00 E= 3.076714D-01 Symmetry=b2g 21648 MO Center= 5.9D-18, 5.2D-28, 5.9D-18, r^2= 1.9D+00 21649 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21650 ----- ------------ --------------- ----- ------------ --------------- 21651 36 1.817772 5 Xe dxz 30 0.619753 5 Xe dxz 21652 24 -0.220619 5 Xe dxz 21653 21654 Vector 34 Occ=0.000000D+00 E= 3.076795D-01 Symmetry=b3g 21655 MO Center= -5.4D-28, -5.0D-18, 4.9D-18, r^2= 1.9D+00 21656 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21657 ----- ------------ --------------- ----- ------------ --------------- 21658 38 1.817772 5 Xe dyz 32 0.619753 5 Xe dyz 21659 26 -0.220619 5 Xe dyz 21660 21661 Vector 35 Occ=0.000000D+00 E= 3.076875D-01 Symmetry=b1g 21662 MO Center= 4.9D-18, -5.0D-18, -5.7D-28, r^2= 1.9D+00 21663 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21664 ----- ------------ --------------- ----- ------------ --------------- 21665 35 1.817772 5 Xe dxy 29 0.619752 5 Xe dxy 21666 23 -0.220619 5 Xe dxy 21667 21668 Vector 36 Occ=0.000000D+00 E= 3.076890D-01 Symmetry=ag 21669 MO Center= 2.0D-18, -2.8D-18, 3.8D-19, r^2= 1.9D+00 21670 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21671 ----- ------------ --------------- ----- ------------ --------------- 21672 37 1.013654 5 Xe dyy 34 -0.742157 5 Xe dxx 21673 31 0.345676 5 Xe dyy 39 -0.271767 5 Xe dzz 21674 28 -0.252951 5 Xe dxx 21675 21676 Vector 37 Occ=0.000000D+00 E= 1.174561D+00 Symmetry=ag 21677 MO Center= 4.5D-19, -4.7D-19, 5.0D-19, r^2= 2.8D+00 21678 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21679 ----- ------------ --------------- ----- ------------ --------------- 21680 6 5.822135 5 Xe s 34 -2.750374 5 Xe dxx 21681 37 -2.750380 5 Xe dyy 39 -2.750369 5 Xe dzz 21682 28 1.528856 5 Xe dxx 31 1.528854 5 Xe dyy 21683 33 1.528858 5 Xe dzz 5 -1.374695 5 Xe s 21684 4 1.297704 5 Xe s 2 -0.152929 5 Xe s 21685 21686 21687 center of mass 21688 -------------- 21689 x = 0.00000000 y = 0.00000000 z = 0.00000000 21690 21691 moments of inertia (a.u.) 21692 ------------------ 21693 0.000000000000 0.000000000000 0.000000000000 21694 0.000000000000 0.000000000000 0.000000000000 21695 0.000000000000 0.000000000000 0.000000000000 21696 21697 Multipole analysis of the density 21698 --------------------------------- 21699 21700 L x y z total alpha beta nuclear 21701 - - - - ----- ----- ---- ------- 21702 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 21703 21704 1 1 0 0 0.000000 0.000000 0.000000 0.000000 21705 1 0 1 0 0.000000 0.000000 0.000000 0.000000 21706 1 0 0 1 0.000000 0.000000 0.000000 0.000000 21707 21708 2 2 0 0 -20.677813 -10.338907 -10.338907 0.000000 21709 2 1 1 0 0.000000 0.000000 0.000000 0.000000 21710 2 1 0 1 0.000000 0.000000 0.000000 0.000000 21711 2 0 2 0 -20.677611 -10.338806 -10.338806 0.000000 21712 2 0 1 1 0.000000 0.000000 0.000000 0.000000 21713 2 0 0 2 -20.678015 -10.339007 -10.339007 0.000000 21714 21715 NWChem TDDFT Module 21716 ------------------- 21717 21718 21719 General Information 21720 ------------------- 21721 No. of orbitals : 78 21722 Alpha orbitals : 39 21723 Beta orbitals : 39 21724 Alpha frozen cores : 0 21725 Beta frozen cores : 0 21726 Alpha frozen virtuals : 0 21727 Beta frozen virtuals : 0 21728 Spin multiplicity : 1 21729 Number of AO functions : 39 21730 Use of symmetry is : off 21731 Symmetry adaption is : on 21732 Schwarz screening : 0.10D-07 21733 21734 XC Information 21735 -------------- 21736 Becke 1998 Method XC Functional 21737 Hartree-Fock (Exact) Exchange 0.22 21738 Becke 1998 Exchange Functional 1.00 21739 Becke 1998 Correlation Functional 1.00 21740 21741 TDDFT Information 21742 ----------------- 21743 Calculation type : Tamm-Dancoff TDDFT 21744 Wavefunction type : Restricted singlets & triplets 21745 No. of electrons : 54 21746 Alpha electrons : 27 21747 Beta electrons : 27 21748 No. of roots : 1 21749 Max subspacesize : 4200 21750 Max iterations : 100 21751 Target root : 1 21752 Target symmetry : none 21753 Symmetry restriction : off 21754 Algorithm : Optimal 21755 Davidson threshold : 0.10D-03 21756 21757 Memory Information 21758 ------------------ 21759 Available GA space size is 26212879 doubles 21760 Available MA space size is 26208370 doubles 21761 Length of a trial vector is 324 21762 Algorithm : Incore multiple tensor contraction 21763 Estimated peak GA usage is 4099455 doubles 21764 Estimated peak MA usage is 600 doubles 21765 21766 1 smallest eigenvalue differences (eV) 21767-------------------------------------------------------- 21768 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 21769-------------------------------------------------------- 21770 1 1 27 28 b2u -0.345 0.177 14.203 21771-------------------------------------------------------- 21772 21773 Entering Davidson iterations 21774 Restricted singlet excited states 21775 21776 Iter NTrls NConv DeltaV DeltaE Time 21777 ---- ------ ------ --------- --------- --------- 21778 1 1 0 0.16E-01 0.10+100 6.8 21779 2 2 0 0.74E-02 0.27E-03 6.9 21780 3 3 0 0.21E-03 0.95E-05 6.9 21781 4 4 1 0.77E-05 0.14E-07 6.9 21782 ---- ------ ------ --------- --------- --------- 21783 Convergence criterion met 21784 21785 Ground state ag -7234.256779957414 a.u. 21786 21787 ---------------------------------------------------------------------------- 21788 Root 1 singlet b2u 0.472461656 a.u. 12.8563 eV 21789 ---------------------------------------------------------------------------- 21790 Transition Moments X 0.00000 Y 1.03178 Z 0.00000 21791 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 21792 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 21793 Dipole Oscillator Strength 0.33531 21794 21795 Occ. 27 b2u --- Virt. 28 ag -0.99965 21796 21797 Target root = 1 21798 Target symmetry = none 21799 Ground state energy = -7234.256779957414 21800 Excitation energy = 0.472461656442 21801 Excited state energy = -7233.784318300971 21802 21803 21804 1 smallest eigenvalue differences (eV) 21805-------------------------------------------------------- 21806 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 21807-------------------------------------------------------- 21808 1 1 27 28 b2u -0.345 0.177 14.203 21809-------------------------------------------------------- 21810 21811 Entering Davidson iterations 21812 Restricted triplet excited states 21813 21814 Iter NTrls NConv DeltaV DeltaE Time 21815 ---- ------ ------ --------- --------- --------- 21816 1 1 0 0.31E-01 0.10+100 6.9 21817 2 2 0 0.19E-02 0.11E-02 6.8 21818 3 3 0 0.15E-02 0.17E-04 6.8 21819 4 4 0 0.15E-03 0.27E-05 6.8 21820 5 5 1 0.66E-06 0.51E-08 6.9 21821 ---- ------ ------ --------- --------- --------- 21822 Convergence criterion met 21823 21824 Ground state ag -7234.256779957414 a.u. 21825 21826 ---------------------------------------------------------------------------- 21827 Root 1 triplet b2u 0.460149147 a.u. 12.5213 eV 21828 ---------------------------------------------------------------------------- 21829 Transition Moments Spin forbidden 21830 Oscillator Strength Spin forbidden 21831 21832 Occ. 27 b2u --- Virt. 28 ag -0.99880 21833 21834 Target root = 1 21835 Target symmetry = none 21836 Ground state energy = -7234.256779957414 21837 Excitation energy = 0.460149147001 21838 Excited state energy = -7233.796630810412 21839 21840 21841 Task times cpu: 80.7s wall: 80.8s 21842 21843 21844 NWChem Input Module 21845 ------------------- 21846 21847 21848 21849 NWChem DFT Module 21850 ----------------- 21851 21852 21853 21854 21855 Summary of "ao basis" -> "ao basis" (cartesian) 21856 ------------------------------------------------------------------------------ 21857 Tag Description Shells Functions and Types 21858 ---------------- ------------------------------ ------ --------------------- 21859 Xe user specified 14 39 6s5p3d 21860 21861 21862 Symmetry analysis of basis 21863 -------------------------- 21864 21865 ag 15 21866 au 0 21867 b1g 3 21868 b1u 5 21869 b2g 3 21870 b2u 5 21871 b3g 3 21872 b3u 5 21873 21874 Caching 1-el integrals 21875 21876 General Information 21877 ------------------- 21878 SCF calculation type: DFT 21879 Wavefunction type: closed shell. 21880 No. of atoms : 5 21881 No. of electrons : 54 21882 Alpha electrons : 27 21883 Beta electrons : 27 21884 Charge : 0 21885 Spin multiplicity: 1 21886 Use of symmetry is: off; symmetry adaption is: on 21887 Maximum number of iterations: 30 21888 AO basis - number of functions: 39 21889 number of shells: 14 21890 Convergence on energy requested: 1.00D-06 21891 Convergence on density requested: 1.00D-05 21892 Convergence on gradient requested: 5.00D-04 21893 21894 XC Information 21895 -------------- 21896 Becke half-and-half Method XC Potential 21897 Hartree-Fock (Exact) Exchange 0.500 21898 Slater Exchange Functional 0.500 local 21899 Perdew 1991 LDA Correlation Functional 0.500 local 21900 21901 Grid Information 21902 ---------------- 21903 Grid used for XC integration: medium 21904 Radial quadrature: Mura-Knowles 21905 Angular quadrature: Lebedev. 21906 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 21907 --- ---------- --------- --------- --------- 21908 bq 0.00 0 0.0 0 21909 Xe 1.40 123 6.0 590 21910 Grid pruning is: on 21911 Number of quadrature shells: 123 21912 Spatial weights used: Erf1 21913 21914 Convergence Information 21915 ----------------------- 21916 Convergence aids based upon iterative change in 21917 total energy or number of iterations. 21918 Levelshifting, if invoked, occurs when the 21919 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 21920 DIIS, if invoked, will attempt to extrapolate 21921 using up to (NFOCK): 10 stored Fock matrices. 21922 21923 Damping( 0%) Levelshifting(0.5) DIIS 21924 --------------- ------------------- --------------- 21925 dE on: start ASAP start 21926 dE off: 2 iters 30 iters 30 iters 21927 21928 21929 Screening Tolerance Information 21930 ------------------------------- 21931 Density screening/tol_rho: 1.00D-10 21932 AO Gaussian exp screening on grid/accAOfunc: 14 21933 CD Gaussian exp screening on grid/accCDfunc: 20 21934 XC Gaussian exp screening on grid/accXCfunc: 20 21935 Schwarz screening/accCoul: 1.00D-08 21936 21937 21938 Superposition of Atomic Density Guess 21939 ------------------------------------- 21940 21941 Sum of atomic energies: -7231.25406038 21942 21943 Non-variational initial energy 21944 ------------------------------ 21945 21946 Total energy = -7231.254059 21947 1-e energy = -9930.471514 21948 2-e energy = 2699.217456 21949 HOMO = -0.458175 21950 LUMO = 0.296206 21951 21952 21953 Symmetry analysis of molecular orbitals - initial 21954 ------------------------------------------------- 21955 21956 Numbering of irreducible representations: 21957 21958 1 ag 2 au 3 b1g 4 b1u 5 b2g 21959 6 b2u 7 b3g 8 b3u 21960 21961 Orbital symmetries: 21962 21963 1 ag 2 ag 3 b1u 4 b3u 5 b2u 21964 6 ag 7 b1u 8 b3u 9 b2u 10 ag 21965 11 b2g 12 b3g 13 b1g 14 ag 15 ag 21966 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 21967 21 b3g 22 b1g 23 ag 24 ag 25 b1u 21968 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 21969 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 21970 36 ag 37 ag 21971 21972 Time after variat. SCF: 2448.0 21973 Time prior to 1st pass: 2448.0 21974 21975 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 21976 Record size in doubles = 12289 No. of grid_pts per rec = 3070 21977 Max. records in memory = 27 Max. recs in file = ********* 21978 21979 21980 !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated 21981 21982 Symmetry fudging 21983 21984 Memory utilization after 1st SCF pass: 21985 Heap Space remaining (MW): 12.77 12769388 21986 Stack Space remaining (MW): 13.11 13106872 21987 21988 convergence iter energy DeltaE RMS-Dens Diis-err time 21989 ---------------- ----- ----------------- --------- --------- --------- ------ 21990 d= 0,ls=0.0,diis 1 -7229.6311615298 -7.23D+03 7.99D-03 3.45D+00 2450.0 21991 21992 !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated 21993 21994 Symmetry fudging 21995 d= 0,ls=0.0,diis 2 -7229.6342409919 -3.08D-03 1.09D-03 3.16D-04 2451.9 21996 21997 !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated 21998 21999 Symmetry fudging 22000 d= 0,ls=0.0,diis 3 -7229.6342732716 -3.23D-05 3.45D-04 4.59D-05 2453.9 22001 22002 !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated 22003 22004 Symmetry fudging 22005 d= 0,ls=0.0,diis 4 -7229.6342786372 -5.37D-06 2.59D-05 2.40D-07 2455.8 22006 22007 !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated 22008 22009 Symmetry fudging 22010 d= 0,ls=0.0,diis 5 -7229.6342786721 -3.50D-08 2.74D-06 8.98D-10 2457.8 22011 22012 22013 Total DFT energy = -7229.634278672131 22014 One electron energy = -9931.096481225191 22015 Coulomb energy = 2878.682803372139 22016 Exchange-Corr. energy = -177.220600819079 22017 Nuclear repulsion energy = 0.000000000000 22018 22019 Numeric. integr. density = 54.000000164870 22020 22021 Total iterative time = 9.8s 22022 22023 22024 22025 Occupations of the irreducible representations 22026 ---------------------------------------------- 22027 22028 irrep alpha beta 22029 -------- -------- -------- 22030 ag 9.0 9.0 22031 au 0.0 0.0 22032 b1g 2.0 2.0 22033 b1u 4.0 4.0 22034 b2g 2.0 2.0 22035 b2u 4.0 4.0 22036 b3g 2.0 2.0 22037 b3u 4.0 4.0 22038 22039 22040 DFT Final Molecular Orbital Analysis 22041 ------------------------------------ 22042 22043 Vector 17 Occ=2.000000D+00 E=-5.547190D+00 Symmetry=b3u 22044 MO Center= -3.6D-11, 5.0D-21, -5.8D-21, r^2= 1.9D-01 22045 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22046 ----- ------------ --------------- ----- ------------ --------------- 22047 13 1.189092 5 Xe px 10 0.730977 5 Xe px 22048 7 -0.214394 5 Xe px 22049 22050 Vector 18 Occ=2.000000D+00 E=-5.547189D+00 Symmetry=b2u 22051 MO Center= -4.1D-21, 3.0D-11, -4.1D-21, r^2= 1.9D-01 22052 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22053 ----- ------------ --------------- ----- ------------ --------------- 22054 14 1.189092 5 Xe py 11 0.730977 5 Xe py 22055 8 -0.214394 5 Xe py 22056 22057 Vector 19 Occ=2.000000D+00 E=-2.539971D+00 Symmetry=ag 22058 MO Center= -1.6D-26, 6.4D-27, 2.6D-26, r^2= 2.5D-01 22059 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22060 ----- ------------ --------------- ----- ------------ --------------- 22061 33 1.040996 5 Xe dzz 28 -0.762060 5 Xe dxx 22062 27 -0.416063 5 Xe dzz 22 0.304579 5 Xe dxx 22063 31 -0.278935 5 Xe dyy 22064 22065 Vector 20 Occ=2.000000D+00 E=-2.539971D+00 Symmetry=b2g 22066 MO Center= -8.5D-22, -1.5D-32, -7.9D-22, r^2= 2.5D-01 22067 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22068 ----- ------------ --------------- ----- ------------ --------------- 22069 30 1.866662 5 Xe dxz 24 -0.746063 5 Xe dxz 22070 22071 Vector 21 Occ=2.000000D+00 E=-2.539970D+00 Symmetry=b3g 22072 MO Center= 1.7D-32, 7.2D-22, -6.2D-22, r^2= 2.5D-01 22073 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22074 ----- ------------ --------------- ----- ------------ --------------- 22075 32 1.866662 5 Xe dyz 26 -0.746063 5 Xe dyz 22076 22077 Vector 22 Occ=2.000000D+00 E=-2.539968D+00 Symmetry=b1g 22078 MO Center= -6.2D-22, 6.7D-22, 1.9D-32, r^2= 2.5D-01 22079 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22080 ----- ------------ --------------- ----- ------------ --------------- 22081 29 1.866662 5 Xe dxy 23 -0.746063 5 Xe dxy 22082 22083 Vector 23 Occ=2.000000D+00 E=-2.539968D+00 Symmetry=ag 22084 MO Center= 8.4D-27, 1.5D-26, 3.0D-27, r^2= 2.5D-01 22085 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22086 ----- ------------ --------------- ----- ------------ --------------- 22087 31 1.040995 5 Xe dyy 28 -0.762063 5 Xe dxx 22088 25 -0.416063 5 Xe dyy 22 0.304580 5 Xe dxx 22089 33 -0.278933 5 Xe dzz 22090 22091 Vector 24 Occ=2.000000D+00 E=-8.102211D-01 Symmetry=ag 22092 MO Center= 1.0D-11, -6.9D-12, 1.1D-11, r^2= 1.2D+00 22093 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22094 ----- ------------ --------------- ----- ------------ --------------- 22095 5 0.694238 5 Xe s 4 0.574185 5 Xe s 22096 6 -0.474474 5 Xe s 3 -0.282481 5 Xe s 22097 22098 Vector 25 Occ=2.000000D+00 E=-3.839547D-01 Symmetry=b1u 22099 MO Center= 3.2D-21, -3.2D-21, -1.4D-11, r^2= 1.8D+00 22100 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22101 ----- ------------ --------------- ----- ------------ --------------- 22102 18 0.938326 5 Xe pz 15 0.559102 5 Xe pz 22103 12 0.252235 5 Xe pz 21 0.241257 5 Xe pz 22104 22105 Vector 26 Occ=2.000000D+00 E=-3.839444D-01 Symmetry=b3u 22106 MO Center= -1.4D-11, -3.1D-21, 3.0D-21, r^2= 1.8D+00 22107 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22108 ----- ------------ --------------- ----- ------------ --------------- 22109 16 0.938348 5 Xe px 13 0.559110 5 Xe px 22110 10 0.252239 5 Xe px 19 0.241233 5 Xe px 22111 22112 Vector 27 Occ=2.000000D+00 E=-3.839342D-01 Symmetry=b2u 22113 MO Center= 3.3D-21, 1.1D-11, 3.2D-21, r^2= 1.8D+00 22114 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22115 ----- ------------ --------------- ----- ------------ --------------- 22116 17 0.938369 5 Xe py 14 0.559119 5 Xe py 22117 11 0.252242 5 Xe py 20 0.241209 5 Xe py 22118 22119 Vector 28 Occ=0.000000D+00 E= 2.178494D-01 Symmetry=ag 22120 MO Center= 4.2D-26, -1.4D-26, 5.7D-26, r^2= 4.2D+00 22121 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22122 ----- ------------ --------------- ----- ------------ --------------- 22123 6 5.040107 5 Xe s 5 1.731287 5 Xe s 22124 34 -1.273787 5 Xe dxx 37 -1.273854 5 Xe dyy 22125 39 -1.273720 5 Xe dzz 4 0.745916 5 Xe s 22126 28 0.678860 5 Xe dxx 31 0.678837 5 Xe dyy 22127 33 0.678882 5 Xe dzz 3 -0.389228 5 Xe s 22128 22129 Vector 29 Occ=0.000000D+00 E= 2.586052D-01 Symmetry=b1u 22130 MO Center= 8.2D-22, -8.3D-22, 3.0D-12, r^2= 5.0D+00 22131 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22132 ----- ------------ --------------- ----- ------------ --------------- 22133 21 -1.338452 5 Xe pz 18 1.219568 5 Xe pz 22134 15 0.492344 5 Xe pz 12 0.210540 5 Xe pz 22135 22136 Vector 30 Occ=0.000000D+00 E= 2.586363D-01 Symmetry=b3u 22137 MO Center= 2.9D-12, -8.2D-22, 7.9D-22, r^2= 5.0D+00 22138 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22139 ----- ------------ --------------- ----- ------------ --------------- 22140 19 -1.338457 5 Xe px 16 1.219552 5 Xe px 22141 13 0.492334 5 Xe px 10 0.210535 5 Xe px 22142 22143 Vector 31 Occ=0.000000D+00 E= 2.586674D-01 Symmetry=b2u 22144 MO Center= 9.7D-22, -3.3D-12, 9.4D-22, r^2= 5.0D+00 22145 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22146 ----- ------------ --------------- ----- ------------ --------------- 22147 20 -1.338461 5 Xe py 17 1.219535 5 Xe py 22148 14 0.492324 5 Xe py 11 0.210530 5 Xe py 22149 22150 Vector 32 Occ=0.000000D+00 E= 3.719769D-01 Symmetry=ag 22151 MO Center= 3.3D-27, 1.8D-27, -4.8D-27, r^2= 1.9D+00 22152 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22153 ----- ------------ --------------- ----- ------------ --------------- 22154 39 1.013799 5 Xe dzz 34 -0.742045 5 Xe dxx 22155 33 0.345809 5 Xe dzz 37 -0.271517 5 Xe dyy 22156 28 -0.253236 5 Xe dxx 22157 22158 Vector 33 Occ=0.000000D+00 E= 3.719783D-01 Symmetry=b2g 22159 MO Center= -9.6D-37, -1.6D-39, 6.9D-37, r^2= 1.9D+00 22160 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22161 ----- ------------ --------------- ----- ------------ --------------- 22162 36 1.817768 5 Xe dxz 30 0.620172 5 Xe dxz 22163 24 -0.220528 5 Xe dxz 22164 22165 Vector 34 Occ=0.000000D+00 E= 3.719863D-01 Symmetry=b3g 22166 MO Center= 1.2D-39, 6.0D-37, -7.9D-37, r^2= 1.9D+00 22167 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22168 ----- ------------ --------------- ----- ------------ --------------- 22169 38 1.817768 5 Xe dyz 32 0.620172 5 Xe dyz 22170 26 -0.220527 5 Xe dyz 22171 22172 Vector 35 Occ=0.000000D+00 E= 3.719943D-01 Symmetry=b1g 22173 MO Center= -8.8D-37, 7.8D-37, 1.2D-39, r^2= 1.9D+00 22174 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22175 ----- ------------ --------------- ----- ------------ --------------- 22176 35 1.817768 5 Xe dxy 29 0.620172 5 Xe dxy 22177 23 -0.220527 5 Xe dxy 22178 22179 Vector 36 Occ=0.000000D+00 E= 3.719958D-01 Symmetry=ag 22180 MO Center= -6.6D-27, -6.8D-27, -1.9D-27, r^2= 1.9D+00 22181 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22182 ----- ------------ --------------- ----- ------------ --------------- 22183 37 1.013658 5 Xe dyy 34 -0.742157 5 Xe dxx 22184 31 0.345903 5 Xe dyy 39 -0.271738 5 Xe dzz 22185 28 -0.253132 5 Xe dxx 22186 22187 Vector 37 Occ=0.000000D+00 E= 1.252633D+00 Symmetry=ag 22188 MO Center= -1.3D-26, 1.2D-26, -5.4D-26, r^2= 2.7D+00 22189 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22190 ----- ------------ --------------- ----- ------------ --------------- 22191 6 5.780070 5 Xe s 34 -2.752104 5 Xe dxx 22192 37 -2.752110 5 Xe dyy 39 -2.752099 5 Xe dzz 22193 28 1.589109 5 Xe dxx 31 1.589107 5 Xe dyy 22194 33 1.589111 5 Xe dzz 5 -1.453139 5 Xe s 22195 4 1.413796 5 Xe s 2 -0.150567 5 Xe s 22196 22197 22198 center of mass 22199 -------------- 22200 x = 0.00000000 y = 0.00000000 z = 0.00000000 22201 22202 moments of inertia (a.u.) 22203 ------------------ 22204 0.000000000000 0.000000000000 0.000000000000 22205 0.000000000000 0.000000000000 0.000000000000 22206 0.000000000000 0.000000000000 0.000000000000 22207 22208 Multipole analysis of the density 22209 --------------------------------- 22210 22211 L x y z total alpha beta nuclear 22212 - - - - ----- ----- ---- ------- 22213 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 22214 22215 1 1 0 0 0.000000 0.000000 0.000000 0.000000 22216 1 0 1 0 0.000000 0.000000 0.000000 0.000000 22217 1 0 0 1 0.000000 0.000000 0.000000 0.000000 22218 22219 2 2 0 0 -20.818685 -10.409343 -10.409343 0.000000 22220 2 1 1 0 0.000000 0.000000 0.000000 0.000000 22221 2 1 0 1 0.000000 0.000000 0.000000 0.000000 22222 2 0 2 0 -20.818485 -10.409242 -10.409242 0.000000 22223 2 0 1 1 0.000000 0.000000 0.000000 0.000000 22224 2 0 0 2 -20.818885 -10.409443 -10.409443 0.000000 22225 22226 NWChem TDDFT Module 22227 ------------------- 22228 22229 22230 General Information 22231 ------------------- 22232 No. of orbitals : 78 22233 Alpha orbitals : 39 22234 Beta orbitals : 39 22235 Alpha frozen cores : 0 22236 Beta frozen cores : 0 22237 Alpha frozen virtuals : 0 22238 Beta frozen virtuals : 0 22239 Spin multiplicity : 1 22240 Number of AO functions : 39 22241 Use of symmetry is : off 22242 Symmetry adaption is : on 22243 Schwarz screening : 0.10D-07 22244 22245 XC Information 22246 -------------- 22247 Becke half-and-half Method XC Potential 22248 Hartree-Fock (Exact) Exchange 0.50 22249 Slater Exchange Functional 0.50 local 22250 Perdew 1991 LDA Correlation Functional 0.50 local 22251 22252 TDDFT Information 22253 ----------------- 22254 Calculation type : Tamm-Dancoff TDDFT 22255 Wavefunction type : Restricted singlets & triplets 22256 No. of electrons : 54 22257 Alpha electrons : 27 22258 Beta electrons : 27 22259 No. of roots : 1 22260 Max subspacesize : 4200 22261 Max iterations : 100 22262 Target root : 1 22263 Target symmetry : none 22264 Symmetry restriction : off 22265 Algorithm : Optimal 22266 Davidson threshold : 0.10D-03 22267 22268 Memory Information 22269 ------------------ 22270 Available GA space size is 26212879 doubles 22271 Available MA space size is 26208370 doubles 22272 Length of a trial vector is 324 22273 Algorithm : Incore multiple tensor contraction 22274 Estimated peak GA usage is 4099455 doubles 22275 Estimated peak MA usage is 600 doubles 22276 22277 1 smallest eigenvalue differences (eV) 22278-------------------------------------------------------- 22279 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 22280-------------------------------------------------------- 22281 1 1 27 28 b2u -0.384 0.218 16.375 22282-------------------------------------------------------- 22283 22284 Entering Davidson iterations 22285 Restricted singlet excited states 22286 22287 Iter NTrls NConv DeltaV DeltaE Time 22288 ---- ------ ------ --------- --------- --------- 22289 1 1 0 0.26E-01 0.10+100 6.1 22290 2 2 0 0.65E-02 0.64E-03 6.1 22291 3 3 0 0.64E-03 0.39E-04 6.1 22292 4 4 1 0.90E-04 0.15E-06 6.1 22293 ---- ------ ------ --------- --------- --------- 22294 Convergence criterion met 22295 22296 Ground state ag -7229.634278672131 a.u. 22297 22298 ---------------------------------------------------------------------------- 22299 Root 1 singlet b2u 0.480533497 a.u. 13.0760 eV 22300 ---------------------------------------------------------------------------- 22301 Transition Moments X 0.00000 Y -1.04314 Z 0.00000 22302 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 22303 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 22304 Dipole Oscillator Strength 0.34860 22305 22306 Occ. 27 b2u --- Virt. 28 ag 0.99943 22307 22308 Target root = 1 22309 Target symmetry = none 22310 Ground state energy = -7229.634278672131 22311 Excitation energy = 0.480533497358 22312 Excited state energy = -7229.153745174773 22313 22314 22315 1 smallest eigenvalue differences (eV) 22316-------------------------------------------------------- 22317 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 22318-------------------------------------------------------- 22319 1 1 27 28 b2u -0.384 0.218 16.375 22320-------------------------------------------------------- 22321 22322 Entering Davidson iterations 22323 Restricted triplet excited states 22324 22325 Iter NTrls NConv DeltaV DeltaE Time 22326 ---- ------ ------ --------- --------- --------- 22327 1 1 0 0.44E-01 0.10+100 6.1 22328 2 2 0 0.42E-02 0.28E-02 6.1 22329 3 3 0 0.41E-02 0.79E-04 6.1 22330 4 4 0 0.81E-03 0.22E-04 6.1 22331 5 5 1 0.15E-04 0.14E-06 6.1 22332 ---- ------ ------ --------- --------- --------- 22333 Convergence criterion met 22334 22335 Ground state ag -7229.634278672131 a.u. 22336 22337 ---------------------------------------------------------------------------- 22338 Root 1 triplet b2u 0.455970520 a.u. 12.4076 eV 22339 ---------------------------------------------------------------------------- 22340 Transition Moments Spin forbidden 22341 Oscillator Strength Spin forbidden 22342 22343 Occ. 24 ag --- Virt. 31 b2u 0.05731 22344 Occ. 27 b2u --- Virt. 28 ag 0.99634 22345 22346 Target root = 1 22347 Target symmetry = none 22348 Ground state energy = -7229.634278672131 22349 Excitation energy = 0.455970519918 22350 Excited state energy = -7229.178308152213 22351 22352 22353 Task times cpu: 66.8s wall: 67.2s 22354 22355 22356 NWChem Input Module 22357 ------------------- 22358 22359 22360 22361 NWChem DFT Module 22362 ----------------- 22363 22364 22365 22366 22367 Summary of "ao basis" -> "ao basis" (cartesian) 22368 ------------------------------------------------------------------------------ 22369 Tag Description Shells Functions and Types 22370 ---------------- ------------------------------ ------ --------------------- 22371 Xe user specified 14 39 6s5p3d 22372 22373 22374 Symmetry analysis of basis 22375 -------------------------- 22376 22377 ag 15 22378 au 0 22379 b1g 3 22380 b1u 5 22381 b2g 3 22382 b2u 5 22383 b3g 3 22384 b3u 5 22385 22386 Caching 1-el integrals 22387 22388 General Information 22389 ------------------- 22390 SCF calculation type: DFT 22391 Wavefunction type: closed shell. 22392 No. of atoms : 5 22393 No. of electrons : 54 22394 Alpha electrons : 27 22395 Beta electrons : 27 22396 Charge : 0 22397 Spin multiplicity: 1 22398 Use of symmetry is: off; symmetry adaption is: on 22399 Maximum number of iterations: 30 22400 AO basis - number of functions: 39 22401 number of shells: 14 22402 Convergence on energy requested: 1.00D-06 22403 Convergence on density requested: 1.00D-05 22404 Convergence on gradient requested: 5.00D-04 22405 22406 XC Information 22407 -------------- 22408 BHLYP Method XC Functional 22409 Hartree-Fock (Exact) Exchange 0.500 22410 Slater Exchange Functional 0.500 local 22411 Becke 1988 Exchange Functional 0.500 non-local 22412 Lee-Yang-Parr Correlation Functional 1.000 22413 22414 Grid Information 22415 ---------------- 22416 Grid used for XC integration: medium 22417 Radial quadrature: Mura-Knowles 22418 Angular quadrature: Lebedev. 22419 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 22420 --- ---------- --------- --------- --------- 22421 bq 0.00 0 0.0 0 22422 Xe 1.40 123 6.0 590 22423 Grid pruning is: on 22424 Number of quadrature shells: 123 22425 Spatial weights used: Erf1 22426 22427 Convergence Information 22428 ----------------------- 22429 Convergence aids based upon iterative change in 22430 total energy or number of iterations. 22431 Levelshifting, if invoked, occurs when the 22432 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 22433 DIIS, if invoked, will attempt to extrapolate 22434 using up to (NFOCK): 10 stored Fock matrices. 22435 22436 Damping( 0%) Levelshifting(0.5) DIIS 22437 --------------- ------------------- --------------- 22438 dE on: start ASAP start 22439 dE off: 2 iters 30 iters 30 iters 22440 22441 22442 Screening Tolerance Information 22443 ------------------------------- 22444 Density screening/tol_rho: 1.00D-10 22445 AO Gaussian exp screening on grid/accAOfunc: 14 22446 CD Gaussian exp screening on grid/accCDfunc: 20 22447 XC Gaussian exp screening on grid/accXCfunc: 20 22448 Schwarz screening/accCoul: 1.00D-08 22449 22450 22451 Superposition of Atomic Density Guess 22452 ------------------------------------- 22453 22454 Sum of atomic energies: -7231.25406038 22455 22456 Non-variational initial energy 22457 ------------------------------ 22458 22459 Total energy = -7231.254059 22460 1-e energy = -9930.471514 22461 2-e energy = 2699.217456 22462 HOMO = -0.458175 22463 LUMO = 0.296206 22464 22465 22466 Symmetry analysis of molecular orbitals - initial 22467 ------------------------------------------------- 22468 22469 Numbering of irreducible representations: 22470 22471 1 ag 2 au 3 b1g 4 b1u 5 b2g 22472 6 b2u 7 b3g 8 b3u 22473 22474 Orbital symmetries: 22475 22476 1 ag 2 ag 3 b1u 4 b3u 5 b2u 22477 6 ag 7 b1u 8 b3u 9 b2u 10 ag 22478 11 b2g 12 b3g 13 b1g 14 ag 15 ag 22479 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 22480 21 b3g 22 b1g 23 ag 24 ag 25 b1u 22481 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 22482 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 22483 36 ag 37 ag 22484 22485 Time after variat. SCF: 2514.8 22486 Time prior to 1st pass: 2514.8 22487 22488 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 22489 Record size in doubles = 12289 No. of grid_pts per rec = 3070 22490 Max. records in memory = 27 Max. recs in file = ********* 22491 22492 22493 !! scf_movecs_sym_adapt: 17 vectors were symmetry contaminated 22494 22495 Symmetry fudging 22496 22497 Memory utilization after 1st SCF pass: 22498 Heap Space remaining (MW): 12.77 12769388 22499 Stack Space remaining (MW): 13.11 13106872 22500 22501 convergence iter energy DeltaE RMS-Dens Diis-err time 22502 ---------------- ----- ----------------- --------- --------- --------- ------ 22503 d= 0,ls=0.0,diis 1 -7234.0158355925 -7.23D+03 7.29D-03 9.34D-01 2517.0 22504 22505 !! scf_movecs_sym_adapt: 17 vectors were symmetry contaminated 22506 22507 Symmetry fudging 22508 d= 0,ls=0.0,diis 2 -7234.0178063079 -1.97D-03 1.53D-03 4.77D-04 2519.2 22509 22510 !! scf_movecs_sym_adapt: 17 vectors were symmetry contaminated 22511 22512 Symmetry fudging 22513 d= 0,ls=0.0,diis 3 -7234.0178707590 -6.45D-05 4.89D-04 1.03D-04 2521.3 22514 22515 !! scf_movecs_sym_adapt: 17 vectors were symmetry contaminated 22516 22517 Symmetry fudging 22518 d= 0,ls=0.0,diis 4 -7234.0178829641 -1.22D-05 2.31D-05 9.65D-08 2523.5 22519 22520 !! scf_movecs_sym_adapt: 17 vectors were symmetry contaminated 22521 22522 Symmetry fudging 22523 d= 0,ls=0.0,diis 5 -7234.0178829831 -1.89D-08 2.51D-06 6.90D-10 2525.6 22524 22525 22526 Total DFT energy = -7234.017882983058 22527 One electron energy = -9931.503218130791 22528 Coulomb energy = 2879.113516641191 22529 Exchange-Corr. energy = -181.628181493460 22530 Nuclear repulsion energy = 0.000000000000 22531 22532 Numeric. integr. density = 54.000000164142 22533 22534 Total iterative time = 10.8s 22535 22536 22537 22538 Occupations of the irreducible representations 22539 ---------------------------------------------- 22540 22541 irrep alpha beta 22542 -------- -------- -------- 22543 ag 9.0 9.0 22544 au 0.0 0.0 22545 b1g 2.0 2.0 22546 b1u 4.0 4.0 22547 b2g 2.0 2.0 22548 b2u 4.0 4.0 22549 b3g 2.0 2.0 22550 b3u 4.0 4.0 22551 22552 22553 DFT Final Molecular Orbital Analysis 22554 ------------------------------------ 22555 22556 Vector 17 Occ=2.000000D+00 E=-5.566152D+00 Symmetry=b3u 22557 MO Center= -1.4D-10, 3.6D-20, -4.2D-20, r^2= 1.9D-01 22558 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22559 ----- ------------ --------------- ----- ------------ --------------- 22560 13 1.189542 5 Xe px 10 0.730680 5 Xe px 22561 7 -0.214168 5 Xe px 22562 22563 Vector 18 Occ=2.000000D+00 E=-5.566150D+00 Symmetry=b2u 22564 MO Center= -3.2D-20, 1.2D-10, -3.2D-20, r^2= 1.9D-01 22565 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22566 ----- ------------ --------------- ----- ------------ --------------- 22567 14 1.189542 5 Xe py 11 0.730680 5 Xe py 22568 8 -0.214168 5 Xe py 22569 22570 Vector 19 Occ=2.000000D+00 E=-2.553975D+00 Symmetry=ag 22571 MO Center= -6.3D-26, 2.5D-26, 1.1D-25, r^2= 2.5D-01 22572 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22573 ----- ------------ --------------- ----- ------------ --------------- 22574 33 1.041175 5 Xe dzz 28 -0.762196 5 Xe dxx 22575 27 -0.415882 5 Xe dzz 22 0.304448 5 Xe dxx 22576 31 -0.278979 5 Xe dyy 22577 22578 Vector 20 Occ=2.000000D+00 E=-2.553975D+00 Symmetry=b2g 22579 MO Center= -2.7D-21, -1.7D-31, -2.5D-21, r^2= 2.5D-01 22580 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22581 ----- ------------ --------------- ----- ------------ --------------- 22582 30 1.866986 5 Xe dxz 24 -0.745739 5 Xe dxz 22583 22584 Vector 21 Occ=2.000000D+00 E=-2.553974D+00 Symmetry=b3g 22585 MO Center= 1.5D-31, 2.3D-21, -2.0D-21, r^2= 2.5D-01 22586 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22587 ----- ------------ --------------- ----- ------------ --------------- 22588 32 1.866986 5 Xe dyz 26 -0.745739 5 Xe dyz 22589 22590 Vector 22 Occ=2.000000D+00 E=-2.553972D+00 Symmetry=b1g 22591 MO Center= -2.0D-21, 2.1D-21, 1.6D-31, r^2= 2.5D-01 22592 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22593 ----- ------------ --------------- ----- ------------ --------------- 22594 29 1.866986 5 Xe dxy 23 -0.745739 5 Xe dxy 22595 22596 Vector 23 Occ=2.000000D+00 E=-2.553972D+00 Symmetry=ag 22597 MO Center= 3.1D-26, 5.1D-26, 1.1D-26, r^2= 2.5D-01 22598 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22599 ----- ------------ --------------- ----- ------------ --------------- 22600 31 1.041177 5 Xe dyy 28 -0.762191 5 Xe dxx 22601 25 -0.415882 5 Xe dyy 22 0.304446 5 Xe dxx 22602 33 -0.278986 5 Xe dzz 22603 22604 Vector 24 Occ=2.000000D+00 E=-8.192638D-01 Symmetry=ag 22605 MO Center= -1.3D-11, 1.2D-11, -1.2D-11, r^2= 1.2D+00 22606 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22607 ----- ------------ --------------- ----- ------------ --------------- 22608 5 0.697586 5 Xe s 4 0.573126 5 Xe s 22609 6 -0.472274 5 Xe s 3 -0.281428 5 Xe s 22610 22611 Vector 25 Occ=2.000000D+00 E=-3.921910D-01 Symmetry=b1u 22612 MO Center= 5.9D-21, -5.7D-21, 7.7D-12, r^2= 1.7D+00 22613 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22614 ----- ------------ --------------- ----- ------------ --------------- 22615 18 0.939883 5 Xe pz 15 0.559164 5 Xe pz 22616 12 0.252014 5 Xe pz 21 0.239546 5 Xe pz 22617 22618 Vector 26 Occ=2.000000D+00 E=-3.921808D-01 Symmetry=b3u 22619 MO Center= 8.5D-12, -5.5D-21, 5.5D-21, r^2= 1.7D+00 22620 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22621 ----- ------------ --------------- ----- ------------ --------------- 22622 16 0.939905 5 Xe px 13 0.559173 5 Xe px 22623 10 0.252017 5 Xe px 19 0.239522 5 Xe px 22624 22625 Vector 27 Occ=2.000000D+00 E=-3.921706D-01 Symmetry=b2u 22626 MO Center= 5.9D-21, -7.8D-12, 5.7D-21, r^2= 1.7D+00 22627 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22628 ----- ------------ --------------- ----- ------------ --------------- 22629 17 0.939926 5 Xe py 14 0.559181 5 Xe py 22630 11 0.252021 5 Xe py 20 0.239498 5 Xe py 22631 22632 Vector 28 Occ=0.000000D+00 E= 2.089818D-01 Symmetry=ag 22633 MO Center= 1.2D-26, -7.0D-26, 1.5D-26, r^2= 4.2D+00 22634 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22635 ----- ------------ --------------- ----- ------------ --------------- 22636 6 5.052693 5 Xe s 5 1.725427 5 Xe s 22637 34 -1.279745 5 Xe dxx 37 -1.279811 5 Xe dyy 22638 39 -1.279679 5 Xe dzz 4 0.753207 5 Xe s 22639 28 0.684956 5 Xe dxx 31 0.684934 5 Xe dyy 22640 33 0.684979 5 Xe dzz 3 -0.388046 5 Xe s 22641 22642 Vector 29 Occ=0.000000D+00 E= 2.488928D-01 Symmetry=b1u 22643 MO Center= 1.2D-21, -1.2D-21, 2.6D-12, r^2= 5.0D+00 22644 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22645 ----- ------------ --------------- ----- ------------ --------------- 22646 21 -1.338759 5 Xe pz 18 1.218367 5 Xe pz 22647 15 0.491239 5 Xe pz 12 0.209862 5 Xe pz 22648 22649 Vector 30 Occ=0.000000D+00 E= 2.489237D-01 Symmetry=b3u 22650 MO Center= 2.5D-12, -1.2D-21, 1.2D-21, r^2= 5.0D+00 22651 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22652 ----- ------------ --------------- ----- ------------ --------------- 22653 19 -1.338764 5 Xe px 16 1.218350 5 Xe px 22654 13 0.491230 5 Xe px 10 0.209857 5 Xe px 22655 22656 Vector 31 Occ=0.000000D+00 E= 2.489547D-01 Symmetry=b2u 22657 MO Center= 1.4D-21, -3.0D-12, 1.4D-21, r^2= 5.0D+00 22658 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22659 ----- ------------ --------------- ----- ------------ --------------- 22660 20 -1.338768 5 Xe py 17 1.218333 5 Xe py 22661 14 0.491220 5 Xe py 11 0.209853 5 Xe py 22662 22663 Vector 32 Occ=0.000000D+00 E= 3.646126D-01 Symmetry=ag 22664 MO Center= 2.4D-27, -1.9D-27, 3.3D-27, r^2= 1.9D+00 22665 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22666 ----- ------------ --------------- ----- ------------ --------------- 22667 39 1.013805 5 Xe dzz 34 -0.742052 5 Xe dxx 22668 33 0.345283 5 Xe dzz 37 -0.271517 5 Xe dyy 22669 28 -0.252851 5 Xe dxx 22670 22671 Vector 33 Occ=0.000000D+00 E= 3.646140D-01 Symmetry=b2g 22672 MO Center= 7.6D-36, 3.8D-40, 6.7D-36, r^2= 1.9D+00 22673 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22674 ----- ------------ --------------- ----- ------------ --------------- 22675 36 1.817780 5 Xe dxz 30 0.619228 5 Xe dxz 22676 24 -0.220031 5 Xe dxz 22677 22678 Vector 34 Occ=0.000000D+00 E= 3.646221D-01 Symmetry=b3g 22679 MO Center= -1.2D-38, -4.9D-37, 3.0D-36, r^2= 1.9D+00 22680 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22681 ----- ------------ --------------- ----- ------------ --------------- 22682 38 1.817780 5 Xe dyz 32 0.619228 5 Xe dyz 22683 26 -0.220031 5 Xe dyz 22684 22685 Vector 35 Occ=0.000000D+00 E= 3.646301D-01 Symmetry=b1g 22686 MO Center= 4.2D-38, 4.9D-36, -1.4D-40, r^2= 1.9D+00 22687 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22688 ----- ------------ --------------- ----- ------------ --------------- 22689 35 1.817780 5 Xe dxy 29 0.619227 5 Xe dxy 22690 23 -0.220031 5 Xe dxy 22691 22692 Vector 36 Occ=0.000000D+00 E= 3.646315D-01 Symmetry=ag 22693 MO Center= -2.8D-28, 2.5D-27, -1.3D-28, r^2= 1.9D+00 22694 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22695 ----- ------------ --------------- ----- ------------ --------------- 22696 37 1.013665 5 Xe dyy 34 -0.742160 5 Xe dxx 22697 31 0.345376 5 Xe dyy 39 -0.271742 5 Xe dzz 22698 28 -0.252746 5 Xe dxx 22699 22700 Vector 37 Occ=0.000000D+00 E= 1.244512D+00 Symmetry=ag 22701 MO Center= -3.9D-26, 6.6D-26, -5.8D-26, r^2= 2.7D+00 22702 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22703 ----- ------------ --------------- ----- ------------ --------------- 22704 6 5.769674 5 Xe s 34 -2.749238 5 Xe dxx 22705 37 -2.749244 5 Xe dyy 39 -2.749232 5 Xe dzz 22706 28 1.586035 5 Xe dxx 31 1.586033 5 Xe dyy 22707 33 1.586037 5 Xe dzz 5 -1.454482 5 Xe s 22708 4 1.410025 5 Xe s 2 -0.150426 5 Xe s 22709 22710 22711 center of mass 22712 -------------- 22713 x = 0.00000000 y = 0.00000000 z = 0.00000000 22714 22715 moments of inertia (a.u.) 22716 ------------------ 22717 0.000000000000 0.000000000000 0.000000000000 22718 0.000000000000 0.000000000000 0.000000000000 22719 0.000000000000 0.000000000000 0.000000000000 22720 22721 Multipole analysis of the density 22722 --------------------------------- 22723 22724 L x y z total alpha beta nuclear 22725 - - - - ----- ----- ---- ------- 22726 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 22727 22728 1 1 0 0 0.000000 0.000000 0.000000 0.000000 22729 1 0 1 0 0.000000 0.000000 0.000000 0.000000 22730 1 0 0 1 0.000000 0.000000 0.000000 0.000000 22731 22732 2 2 0 0 -20.784452 -10.392226 -10.392226 0.000000 22733 2 1 1 0 0.000000 0.000000 0.000000 0.000000 22734 2 1 0 1 0.000000 0.000000 0.000000 0.000000 22735 2 0 2 0 -20.784254 -10.392127 -10.392127 0.000000 22736 2 0 1 1 0.000000 0.000000 0.000000 0.000000 22737 2 0 0 2 -20.784651 -10.392326 -10.392326 0.000000 22738 22739 NWChem TDDFT Module 22740 ------------------- 22741 22742 22743 General Information 22744 ------------------- 22745 No. of orbitals : 78 22746 Alpha orbitals : 39 22747 Beta orbitals : 39 22748 Alpha frozen cores : 0 22749 Beta frozen cores : 0 22750 Alpha frozen virtuals : 0 22751 Beta frozen virtuals : 0 22752 Spin multiplicity : 1 22753 Number of AO functions : 39 22754 Use of symmetry is : off 22755 Symmetry adaption is : on 22756 Schwarz screening : 0.10D-07 22757 22758 XC Information 22759 -------------- 22760 BHLYP Method XC Functional 22761 Hartree-Fock (Exact) Exchange 0.50 22762 Slater Exchange Functional 0.50 local 22763 Becke 1988 Exchange Functional 0.50 non-local 22764 Lee-Yang-Parr Correlation Functional 1.00 22765 22766 TDDFT Information 22767 ----------------- 22768 Calculation type : Tamm-Dancoff TDDFT 22769 Wavefunction type : Restricted singlets & triplets 22770 No. of electrons : 54 22771 Alpha electrons : 27 22772 Beta electrons : 27 22773 No. of roots : 1 22774 Max subspacesize : 4200 22775 Max iterations : 100 22776 Target root : 1 22777 Target symmetry : none 22778 Symmetry restriction : off 22779 Algorithm : Optimal 22780 Davidson threshold : 0.10D-03 22781 22782 Memory Information 22783 ------------------ 22784 Available GA space size is 26212879 doubles 22785 Available MA space size is 26208370 doubles 22786 Length of a trial vector is 324 22787 Algorithm : Incore multiple tensor contraction 22788 Estimated peak GA usage is 4099455 doubles 22789 Estimated peak MA usage is 600 doubles 22790 22791 1 smallest eigenvalue differences (eV) 22792-------------------------------------------------------- 22793 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 22794-------------------------------------------------------- 22795 1 1 27 28 b2u -0.392 0.209 16.358 22796-------------------------------------------------------- 22797 22798 Entering Davidson iterations 22799 Restricted singlet excited states 22800 22801 Iter NTrls NConv DeltaV DeltaE Time 22802 ---- ------ ------ --------- --------- --------- 22803 1 1 0 0.26E-01 0.10+100 6.5 22804 2 2 0 0.66E-02 0.67E-03 6.5 22805 3 3 0 0.58E-03 0.39E-04 6.5 22806 4 4 1 0.85E-04 0.12E-06 6.5 22807 ---- ------ ------ --------- --------- --------- 22808 Convergence criterion met 22809 22810 Ground state ag -7234.017882983058 a.u. 22811 22812 ---------------------------------------------------------------------------- 22813 Root 1 singlet b2u 0.481844967 a.u. 13.1117 eV 22814 ---------------------------------------------------------------------------- 22815 Transition Moments X 0.00000 Y -1.03938 Z 0.00000 22816 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 22817 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 22818 Dipole Oscillator Strength 0.34703 22819 22820 Occ. 27 b2u --- Virt. 28 ag 0.99941 22821 22822 Target root = 1 22823 Target symmetry = none 22824 Ground state energy = -7234.017882983058 22825 Excitation energy = 0.481844966965 22826 Excited state energy = -7233.536038016094 22827 22828 22829 1 smallest eigenvalue differences (eV) 22830-------------------------------------------------------- 22831 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 22832-------------------------------------------------------- 22833 1 1 27 28 b2u -0.392 0.209 16.358 22834-------------------------------------------------------- 22835 22836 Entering Davidson iterations 22837 Restricted triplet excited states 22838 22839 Iter NTrls NConv DeltaV DeltaE Time 22840 ---- ------ ------ --------- --------- --------- 22841 1 1 0 0.44E-01 0.10+100 6.5 22842 2 2 0 0.35E-02 0.26E-02 6.5 22843 3 3 0 0.26E-02 0.34E-04 6.8 22844 4 4 0 0.80E-03 0.13E-04 6.8 22845 5 5 1 0.14E-04 0.14E-06 6.9 22846 ---- ------ ------ --------- --------- --------- 22847 Convergence criterion met 22848 22849 Ground state ag -7234.017882983058 a.u. 22850 22851 ---------------------------------------------------------------------------- 22852 Root 1 triplet b2u 0.458741829 a.u. 12.4830 eV 22853 ---------------------------------------------------------------------------- 22854 Transition Moments Spin forbidden 22855 Oscillator Strength Spin forbidden 22856 22857 Occ. 24 ag --- Virt. 31 b2u -0.05501 22858 Occ. 27 b2u --- Virt. 28 ag -0.99727 22859 22860 Target root = 1 22861 Target symmetry = none 22862 Ground state energy = -7234.017882983058 22863 Excitation energy = 0.458741828795 22864 Excited state energy = -7233.559141154264 22865 22866 22867 Task times cpu: 72.4s wall: 72.7s 22868 22869 22870 NWChem Input Module 22871 ------------------- 22872 22873 22874 22875 NWChem DFT Module 22876 ----------------- 22877 22878 22879 22880 22881 Summary of "ao basis" -> "ao basis" (cartesian) 22882 ------------------------------------------------------------------------------ 22883 Tag Description Shells Functions and Types 22884 ---------------- ------------------------------ ------ --------------------- 22885 Xe user specified 14 39 6s5p3d 22886 22887 22888 Symmetry analysis of basis 22889 -------------------------- 22890 22891 ag 15 22892 au 0 22893 b1g 3 22894 b1u 5 22895 b2g 3 22896 b2u 5 22897 b3g 3 22898 b3u 5 22899 22900 Caching 1-el integrals 22901 22902 General Information 22903 ------------------- 22904 SCF calculation type: DFT 22905 Wavefunction type: closed shell. 22906 No. of atoms : 5 22907 No. of electrons : 54 22908 Alpha electrons : 27 22909 Beta electrons : 27 22910 Charge : 0 22911 Spin multiplicity: 1 22912 Use of symmetry is: off; symmetry adaption is: on 22913 Maximum number of iterations: 30 22914 AO basis - number of functions: 39 22915 number of shells: 14 22916 Convergence on energy requested: 1.00D-06 22917 Convergence on density requested: 1.00D-05 22918 Convergence on gradient requested: 5.00D-04 22919 22920 XC Information 22921 -------------- 22922 MPW1K Method XC Functional 22923 Hartree-Fock (Exact) Exchange 0.428 22924 mPW91 Exchange Functional 0.572 22925 Perdew 1991 Correlation Functional 1.000 non-local 22926 Perdew 1991 LDA Correlation Functional 1.000 local 22927 22928 Grid Information 22929 ---------------- 22930 Grid used for XC integration: medium 22931 Radial quadrature: Mura-Knowles 22932 Angular quadrature: Lebedev. 22933 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 22934 --- ---------- --------- --------- --------- 22935 bq 0.00 0 0.0 0 22936 Xe 1.40 123 6.0 590 22937 Grid pruning is: on 22938 Number of quadrature shells: 123 22939 Spatial weights used: Erf1 22940 22941 Convergence Information 22942 ----------------------- 22943 Convergence aids based upon iterative change in 22944 total energy or number of iterations. 22945 Levelshifting, if invoked, occurs when the 22946 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 22947 DIIS, if invoked, will attempt to extrapolate 22948 using up to (NFOCK): 10 stored Fock matrices. 22949 22950 Damping( 0%) Levelshifting(0.5) DIIS 22951 --------------- ------------------- --------------- 22952 dE on: start ASAP start 22953 dE off: 2 iters 30 iters 30 iters 22954 22955 22956 Screening Tolerance Information 22957 ------------------------------- 22958 Density screening/tol_rho: 1.00D-10 22959 AO Gaussian exp screening on grid/accAOfunc: 14 22960 CD Gaussian exp screening on grid/accCDfunc: 20 22961 XC Gaussian exp screening on grid/accXCfunc: 20 22962 Schwarz screening/accCoul: 1.00D-08 22963 22964 22965 Superposition of Atomic Density Guess 22966 ------------------------------------- 22967 22968 Sum of atomic energies: -7231.25406038 22969 22970 Non-variational initial energy 22971 ------------------------------ 22972 22973 Total energy = -7231.254059 22974 1-e energy = -9930.471514 22975 2-e energy = 2699.217456 22976 HOMO = -0.458175 22977 LUMO = 0.296206 22978 22979 22980 Symmetry analysis of molecular orbitals - initial 22981 ------------------------------------------------- 22982 22983 Numbering of irreducible representations: 22984 22985 1 ag 2 au 3 b1g 4 b1u 5 b2g 22986 6 b2u 7 b3g 8 b3u 22987 22988 Orbital symmetries: 22989 22990 1 ag 2 ag 3 b1u 4 b3u 5 b2u 22991 6 ag 7 b1u 8 b3u 9 b2u 10 ag 22992 11 b2g 12 b3g 13 b1g 14 ag 15 ag 22993 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 22994 21 b3g 22 b1g 23 ag 24 ag 25 b1u 22995 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 22996 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 22997 36 ag 37 ag 22998 22999 Time after variat. SCF: 2587.4 23000 Time prior to 1st pass: 2587.4 23001 23002 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 23003 Record size in doubles = 12289 No. of grid_pts per rec = 3070 23004 Max. records in memory = 27 Max. recs in file = ********* 23005 23006 23007 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 23008 23009 Symmetry fudging 23010 23011 Memory utilization after 1st SCF pass: 23012 Heap Space remaining (MW): 12.77 12769388 23013 Stack Space remaining (MW): 13.11 13106872 23014 23015 convergence iter energy DeltaE RMS-Dens Diis-err time 23016 ---------------- ----- ----------------- --------- --------- --------- ------ 23017 d= 0,ls=0.0,diis 1 -7234.4553835032 -7.23D+03 1.00D-02 1.18D+00 2589.7 23018 23019 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 23020 23021 Symmetry fudging 23022 d= 0,ls=0.0,diis 2 -7234.4579828612 -2.60D-03 2.34D-03 1.15D-03 2592.1 23023 23024 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 23025 23026 Symmetry fudging 23027 d= 0,ls=0.0,diis 3 -7234.4581161510 -1.33D-04 7.52D-04 2.50D-04 2594.5 23028 23029 !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated 23030 23031 Symmetry fudging 23032 d= 0,ls=0.0,diis 4 -7234.4581452720 -2.91D-05 2.02D-05 9.36D-08 2596.8 23033 23034 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 23035 23036 Symmetry fudging 23037 d= 0,ls=0.0,diis 5 -7234.4581452860 -1.40D-08 1.79D-06 3.41D-10 2599.2 23038 23039 23040 Total DFT energy = -7234.458145285991 23041 One electron energy = -9932.023588311647 23042 Coulomb energy = 2879.647090200075 23043 Exchange-Corr. energy = -182.081647174418 23044 Nuclear repulsion energy = 0.000000000000 23045 23046 Numeric. integr. density = 54.000000161560 23047 23048 Total iterative time = 11.8s 23049 23050 23051 23052 Occupations of the irreducible representations 23053 ---------------------------------------------- 23054 23055 irrep alpha beta 23056 -------- -------- -------- 23057 ag 9.0 9.0 23058 au 0.0 0.0 23059 b1g 2.0 2.0 23060 b1u 4.0 4.0 23061 b2g 2.0 2.0 23062 b2u 4.0 4.0 23063 b3g 2.0 2.0 23064 b3u 4.0 4.0 23065 23066 23067 DFT Final Molecular Orbital Analysis 23068 ------------------------------------ 23069 23070 Vector 17 Occ=2.000000D+00 E=-5.506441D+00 Symmetry=b3u 23071 MO Center= 4.3D-15, 4.9D-26, -5.7D-26, r^2= 1.9D-01 23072 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23073 ----- ------------ --------------- ----- ------------ --------------- 23074 13 1.189718 5 Xe px 10 0.730884 5 Xe px 23075 7 -0.214241 5 Xe px 23076 23077 Vector 18 Occ=2.000000D+00 E=-5.506440D+00 Symmetry=b2u 23078 MO Center= -4.3D-26, -3.8D-15, -4.3D-26, r^2= 1.9D-01 23079 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23080 ----- ------------ --------------- ----- ------------ --------------- 23081 14 1.189718 5 Xe py 11 0.730884 5 Xe py 23082 8 -0.214241 5 Xe py 23083 23084 Vector 19 Occ=2.000000D+00 E=-2.523765D+00 Symmetry=ag 23085 MO Center= 2.0D-30, -1.6D-32, -7.1D-30, r^2= 2.5D-01 23086 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23087 ----- ------------ --------------- ----- ------------ --------------- 23088 33 1.041223 5 Xe dzz 28 -0.762224 5 Xe dxx 23089 27 -0.416061 5 Xe dzz 22 0.304576 5 Xe dxx 23090 31 -0.278999 5 Xe dyy 23091 23092 Vector 20 Occ=2.000000D+00 E=-2.523765D+00 Symmetry=b2g 23093 MO Center= -7.9D-26, -9.0D-40, -7.8D-26, r^2= 2.5D-01 23094 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23095 ----- ------------ --------------- ----- ------------ --------------- 23096 30 1.867069 5 Xe dxz 24 -0.746059 5 Xe dxz 23097 23098 Vector 21 Occ=2.000000D+00 E=-2.523764D+00 Symmetry=b3g 23099 MO Center= 7.3D-40, 6.7D-26, -5.9D-26, r^2= 2.5D-01 23100 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23101 ----- ------------ --------------- ----- ------------ --------------- 23102 32 1.867069 5 Xe dyz 26 -0.746059 5 Xe dyz 23103 23104 Vector 22 Occ=2.000000D+00 E=-2.523762D+00 Symmetry=b1g 23105 MO Center= -5.9D-26, 6.7D-26, 7.5D-40, r^2= 2.5D-01 23106 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23107 ----- ------------ --------------- ----- ------------ --------------- 23108 29 1.867069 5 Xe dxy 23 -0.746059 5 Xe dxy 23109 23110 Vector 23 Occ=2.000000D+00 E=-2.523762D+00 Symmetry=ag 23111 MO Center= -3.0D-30, -5.7D-30, -6.4D-31, r^2= 2.5D-01 23112 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23113 ----- ------------ --------------- ----- ------------ --------------- 23114 31 1.041221 5 Xe dyy 28 -0.762231 5 Xe dxx 23115 25 -0.416060 5 Xe dyy 22 0.304578 5 Xe dxx 23116 33 -0.278991 5 Xe dzz 23117 23118 Vector 24 Occ=2.000000D+00 E=-8.035702D-01 Symmetry=ag 23119 MO Center= -5.1D-09, 5.0D-09, -5.1D-09, r^2= 1.2D+00 23120 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23121 ----- ------------ --------------- ----- ------------ --------------- 23122 5 0.694823 5 Xe s 4 0.582942 5 Xe s 23123 6 -0.445695 5 Xe s 3 -0.281969 5 Xe s 23124 23125 Vector 25 Occ=2.000000D+00 E=-3.867788D-01 Symmetry=b1u 23126 MO Center= -8.2D-18, 6.8D-18, 5.1D-09, r^2= 1.7D+00 23127 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23128 ----- ------------ --------------- ----- ------------ --------------- 23129 18 0.947078 5 Xe pz 15 0.561805 5 Xe pz 23130 12 0.253163 5 Xe pz 21 0.231617 5 Xe pz 23131 23132 Vector 26 Occ=2.000000D+00 E=-3.867686D-01 Symmetry=b3u 23133 MO Center= 5.1D-09, 6.8D-18, -8.3D-18, r^2= 1.7D+00 23134 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23135 ----- ------------ --------------- ----- ------------ --------------- 23136 16 0.947099 5 Xe px 13 0.561814 5 Xe px 23137 10 0.253166 5 Xe px 19 0.231593 5 Xe px 23138 23139 Vector 27 Occ=2.000000D+00 E=-3.867584D-01 Symmetry=b2u 23140 MO Center= -6.6D-18, -5.0D-09, -6.7D-18, r^2= 1.7D+00 23141 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23142 ----- ------------ --------------- ----- ------------ --------------- 23143 17 0.947120 5 Xe py 14 0.561822 5 Xe py 23144 11 0.253170 5 Xe py 20 0.231570 5 Xe py 23145 23146 Vector 28 Occ=0.000000D+00 E= 2.058902D-01 Symmetry=ag 23147 MO Center= -2.1D-09, 7.1D-10, 3.9D-10, r^2= 4.2D+00 23148 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23149 ----- ------------ --------------- ----- ------------ --------------- 23150 6 4.988485 5 Xe s 5 1.744067 5 Xe s 23151 34 -1.248343 5 Xe dxx 37 -1.248422 5 Xe dyy 23152 39 -1.248265 5 Xe dzz 4 0.726115 5 Xe s 23153 28 0.661936 5 Xe dxx 31 0.661909 5 Xe dyy 23154 33 0.661962 5 Xe dzz 3 -0.388113 5 Xe s 23155 23156 Vector 29 Occ=0.000000D+00 E= 2.454518D-01 Symmetry=b1u 23157 MO Center= 3.0D-20, -2.5D-20, -3.9D-10, r^2= 5.0D+00 23158 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23159 ----- ------------ --------------- ----- ------------ --------------- 23160 21 1.340154 5 Xe pz 18 -1.212780 5 Xe pz 23161 15 -0.487771 5 Xe pz 12 -0.208329 5 Xe pz 23162 23163 Vector 30 Occ=0.000000D+00 E= 2.454832D-01 Symmetry=b3u 23164 MO Center= 2.1D-09, -4.7D-21, 7.4D-21, r^2= 5.0D+00 23165 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23166 ----- ------------ --------------- ----- ------------ --------------- 23167 19 1.340158 5 Xe px 16 -1.212763 5 Xe px 23168 13 -0.487761 5 Xe px 10 -0.208325 5 Xe px 23169 23170 Vector 31 Occ=0.000000D+00 E= 2.455145D-01 Symmetry=b2u 23171 MO Center= -8.6D-20, -7.2D-10, -8.6D-20, r^2= 5.0D+00 23172 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23173 ----- ------------ --------------- ----- ------------ --------------- 23174 20 1.340162 5 Xe py 17 -1.212747 5 Xe py 23175 14 -0.487751 5 Xe py 11 -0.208320 5 Xe py 23176 23177 Vector 32 Occ=0.000000D+00 E= 3.405649D-01 Symmetry=ag 23178 MO Center= -3.1D-25, 1.7D-25, -1.0D-25, r^2= 1.9D+00 23179 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23180 ----- ------------ --------------- ----- ------------ --------------- 23181 39 1.013812 5 Xe dzz 34 -0.742054 5 Xe dxx 23182 33 0.345126 5 Xe dzz 37 -0.271492 5 Xe dyy 23183 28 -0.252750 5 Xe dxx 23184 23185 Vector 33 Occ=0.000000D+00 E= 3.405664D-01 Symmetry=b2g 23186 MO Center= -5.7D-33, 2.0D-36, -2.2D-33, r^2= 1.9D+00 23187 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23188 ----- ------------ --------------- ----- ------------ --------------- 23189 36 1.817783 5 Xe dxz 30 0.618958 5 Xe dxz 23190 24 -0.220001 5 Xe dxz 23191 23192 Vector 34 Occ=0.000000D+00 E= 3.405745D-01 Symmetry=b3g 23193 MO Center= -4.4D-38, 2.9D-33, -2.0D-33, r^2= 1.9D+00 23194 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23195 ----- ------------ --------------- ----- ------------ --------------- 23196 38 1.817783 5 Xe dyz 32 0.618958 5 Xe dyz 23197 26 -0.220001 5 Xe dyz 23198 23199 Vector 35 Occ=0.000000D+00 E= 3.405825D-01 Symmetry=b1g 23200 MO Center= -2.0D-33, 2.7D-33, -1.6D-36, r^2= 1.9D+00 23201 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23202 ----- ------------ --------------- ----- ------------ --------------- 23203 35 1.817783 5 Xe dxy 29 0.618957 5 Xe dxy 23204 23 -0.220001 5 Xe dxy 23205 23206 Vector 36 Occ=0.000000D+00 E= 3.405840D-01 Symmetry=ag 23207 MO Center= -2.4D-25, 8.3D-25, -1.4D-25, r^2= 1.9D+00 23208 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23209 ----- ------------ --------------- ----- ------------ --------------- 23210 37 1.013661 5 Xe dyy 34 -0.742159 5 Xe dxx 23211 31 0.345232 5 Xe dyy 39 -0.271768 5 Xe dzz 23212 28 -0.252627 5 Xe dxx 23213 23214 Vector 37 Occ=0.000000D+00 E= 1.224933D+00 Symmetry=ag 23215 MO Center= 6.1D-24, -9.9D-25, 2.0D-25, r^2= 2.8D+00 23216 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23217 ----- ------------ --------------- ----- ------------ --------------- 23218 6 5.817031 5 Xe s 34 -2.757591 5 Xe dxx 23219 37 -2.757596 5 Xe dyy 39 -2.757585 5 Xe dzz 23220 28 1.575201 5 Xe dxx 31 1.575199 5 Xe dyy 23221 33 1.575203 5 Xe dzz 5 -1.424537 5 Xe s 23222 4 1.383309 5 Xe s 2 -0.151351 5 Xe s 23223 23224 23225 center of mass 23226 -------------- 23227 x = 0.00000000 y = 0.00000000 z = 0.00000000 23228 23229 moments of inertia (a.u.) 23230 ------------------ 23231 0.000000000000 0.000000000000 0.000000000000 23232 0.000000000000 0.000000000000 0.000000000000 23233 0.000000000000 0.000000000000 0.000000000000 23234 23235 Multipole analysis of the density 23236 --------------------------------- 23237 23238 L x y z total alpha beta nuclear 23239 - - - - ----- ----- ---- ------- 23240 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 23241 23242 1 1 0 0 0.000000 0.000000 0.000000 0.000000 23243 1 0 1 0 0.000000 0.000000 0.000000 0.000000 23244 1 0 0 1 0.000000 0.000000 0.000000 0.000000 23245 23246 2 2 0 0 -20.661573 -10.330787 -10.330787 0.000000 23247 2 1 1 0 0.000000 0.000000 0.000000 0.000000 23248 2 1 0 1 0.000000 0.000000 0.000000 0.000000 23249 2 0 2 0 -20.661378 -10.330689 -10.330689 0.000000 23250 2 0 1 1 0.000000 0.000000 0.000000 0.000000 23251 2 0 0 2 -20.661769 -10.330884 -10.330884 0.000000 23252 23253 NWChem TDDFT Module 23254 ------------------- 23255 23256 23257 General Information 23258 ------------------- 23259 No. of orbitals : 78 23260 Alpha orbitals : 39 23261 Beta orbitals : 39 23262 Alpha frozen cores : 0 23263 Beta frozen cores : 0 23264 Alpha frozen virtuals : 0 23265 Beta frozen virtuals : 0 23266 Spin multiplicity : 1 23267 Number of AO functions : 39 23268 Use of symmetry is : off 23269 Symmetry adaption is : on 23270 Schwarz screening : 0.10D-07 23271 23272 XC Information 23273 -------------- 23274 MPW1K Method XC Functional 23275 Hartree-Fock (Exact) Exchange 0.43 23276 mPW91 Exchange Functional 0.57 23277 Perdew 1991 Correlation Functional 1.00 non-local 23278 Perdew 1991 LDA Correlation Functional 1.00 local 23279 23280 TDDFT Information 23281 ----------------- 23282 Calculation type : Tamm-Dancoff TDDFT 23283 Wavefunction type : Restricted singlets & triplets 23284 No. of electrons : 54 23285 Alpha electrons : 27 23286 Beta electrons : 27 23287 No. of roots : 1 23288 Max subspacesize : 4200 23289 Max iterations : 100 23290 Target root : 1 23291 Target symmetry : none 23292 Symmetry restriction : off 23293 Algorithm : Optimal 23294 Davidson threshold : 0.10D-03 23295 23296 Memory Information 23297 ------------------ 23298 Available GA space size is 26212879 doubles 23299 Available MA space size is 26208370 doubles 23300 Length of a trial vector is 324 23301 Algorithm : Incore multiple tensor contraction 23302 Estimated peak GA usage is 4099455 doubles 23303 Estimated peak MA usage is 600 doubles 23304 23305 1 smallest eigenvalue differences (eV) 23306-------------------------------------------------------- 23307 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 23308-------------------------------------------------------- 23309 1 1 27 28 b2u -0.387 0.206 16.127 23310-------------------------------------------------------- 23311 23312 Entering Davidson iterations 23313 Restricted singlet excited states 23314 23315 Iter NTrls NConv DeltaV DeltaE Time 23316 ---- ------ ------ --------- --------- --------- 23317 1 1 0 0.23E-01 0.10+100 6.8 23318 2 2 0 0.66E-02 0.49E-03 6.7 23319 3 3 0 0.75E-03 0.41E-04 6.7 23320 4 4 1 0.79E-04 0.19E-06 6.7 23321 ---- ------ ------ --------- --------- --------- 23322 Convergence criterion met 23323 23324 Ground state ag -7234.458145285991 a.u. 23325 23326 ---------------------------------------------------------------------------- 23327 Root 1 singlet b2u 0.485592665 a.u. 13.2137 eV 23328 ---------------------------------------------------------------------------- 23329 Transition Moments X 0.00000 Y -1.04067 Z 0.00000 23330 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 23331 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 23332 Dipole Oscillator Strength 0.35060 23333 23334 Occ. 27 b2u --- Virt. 28 ag 0.99955 23335 23336 Target root = 1 23337 Target symmetry = none 23338 Ground state energy = -7234.458145285991 23339 Excitation energy = 0.485592664732 23340 Excited state energy = -7233.972552621259 23341 23342 23343 1 smallest eigenvalue differences (eV) 23344-------------------------------------------------------- 23345 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 23346-------------------------------------------------------- 23347 1 1 27 28 b2u -0.387 0.206 16.127 23348-------------------------------------------------------- 23349 23350 Entering Davidson iterations 23351 Restricted triplet excited states 23352 23353 Iter NTrls NConv DeltaV DeltaE Time 23354 ---- ------ ------ --------- --------- --------- 23355 1 1 0 0.40E-01 0.10+100 6.7 23356 2 2 0 0.49E-02 0.25E-02 6.7 23357 3 3 0 0.53E-02 0.19E-03 6.7 23358 4 4 0 0.65E-03 0.26E-04 6.7 23359 5 5 1 0.96E-05 0.92E-07 6.7 23360 ---- ------ ------ --------- --------- --------- 23361 Convergence criterion met 23362 23363 Ground state ag -7234.458145285991 a.u. 23364 23365 ---------------------------------------------------------------------------- 23366 Root 1 triplet b2u 0.464461976 a.u. 12.6387 eV 23367 ---------------------------------------------------------------------------- 23368 Transition Moments Spin forbidden 23369 Oscillator Strength Spin forbidden 23370 23371 Occ. 24 ag --- Virt. 31 b2u -0.05288 23372 Occ. 27 b2u --- Virt. 28 ag 0.99449 23373 Occ. 27 b2u --- Virt. 36 ag 0.05179 23374 23375 Target root = 1 23376 Target symmetry = none 23377 Ground state energy = -7234.458145285991 23378 Excitation energy = 0.464461975722 23379 Excited state energy = -7233.993683310269 23380 23381 23382 Task times cpu: 74.4s wall: 74.9s 23383 23384 23385 NWChem Input Module 23386 ------------------- 23387 23388 23389 23390 NWChem DFT Module 23391 ----------------- 23392 23393 23394 23395 23396 Summary of "ao basis" -> "ao basis" (cartesian) 23397 ------------------------------------------------------------------------------ 23398 Tag Description Shells Functions and Types 23399 ---------------- ------------------------------ ------ --------------------- 23400 Xe user specified 14 39 6s5p3d 23401 23402 23403 Symmetry analysis of basis 23404 -------------------------- 23405 23406 ag 15 23407 au 0 23408 b1g 3 23409 b1u 5 23410 b2g 3 23411 b2u 5 23412 b3g 3 23413 b3u 5 23414 23415 Caching 1-el integrals 23416 23417 General Information 23418 ------------------- 23419 SCF calculation type: DFT 23420 Wavefunction type: closed shell. 23421 No. of atoms : 5 23422 No. of electrons : 54 23423 Alpha electrons : 27 23424 Beta electrons : 27 23425 Charge : 0 23426 Spin multiplicity: 1 23427 Use of symmetry is: off; symmetry adaption is: on 23428 Maximum number of iterations: 30 23429 AO basis - number of functions: 39 23430 number of shells: 14 23431 Convergence on energy requested: 1.00D-06 23432 Convergence on density requested: 1.00D-05 23433 Convergence on gradient requested: 5.00D-04 23434 23435 XC Information 23436 -------------- 23437 PBE96 Method XC Functional 23438 PerdewBurkeErnzerhof Exchange Functional 1.000 23439 Perdew 1991 LDA Correlation Functional 1.000 local 23440 PerdewBurkeErnz. Correlation Functional 1.000 non-local 23441 23442 Grid Information 23443 ---------------- 23444 Grid used for XC integration: medium 23445 Radial quadrature: Mura-Knowles 23446 Angular quadrature: Lebedev. 23447 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 23448 --- ---------- --------- --------- --------- 23449 bq 0.00 0 0.0 0 23450 Xe 1.40 123 6.0 590 23451 Grid pruning is: on 23452 Number of quadrature shells: 123 23453 Spatial weights used: Erf1 23454 23455 Convergence Information 23456 ----------------------- 23457 Convergence aids based upon iterative change in 23458 total energy or number of iterations. 23459 Levelshifting, if invoked, occurs when the 23460 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 23461 DIIS, if invoked, will attempt to extrapolate 23462 using up to (NFOCK): 10 stored Fock matrices. 23463 23464 Damping( 0%) Levelshifting(0.5) DIIS 23465 --------------- ------------------- --------------- 23466 dE on: start ASAP start 23467 dE off: 2 iters 30 iters 30 iters 23468 23469 23470 Screening Tolerance Information 23471 ------------------------------- 23472 Density screening/tol_rho: 1.00D-10 23473 AO Gaussian exp screening on grid/accAOfunc: 14 23474 CD Gaussian exp screening on grid/accCDfunc: 20 23475 XC Gaussian exp screening on grid/accXCfunc: 20 23476 Schwarz screening/accCoul: 1.00D-08 23477 23478 23479 Superposition of Atomic Density Guess 23480 ------------------------------------- 23481 23482 Sum of atomic energies: -7231.25406038 23483 23484 Non-variational initial energy 23485 ------------------------------ 23486 23487 Total energy = -7231.254059 23488 1-e energy = -9930.471514 23489 2-e energy = 2699.217456 23490 HOMO = -0.458175 23491 LUMO = 0.296206 23492 23493 23494 Symmetry analysis of molecular orbitals - initial 23495 ------------------------------------------------- 23496 23497 Numbering of irreducible representations: 23498 23499 1 ag 2 au 3 b1g 4 b1u 5 b2g 23500 6 b2u 7 b3g 8 b3u 23501 23502 Orbital symmetries: 23503 23504 1 ag 2 ag 3 b1u 4 b3u 5 b2u 23505 6 ag 7 b1u 8 b3u 9 b2u 10 ag 23506 11 b2g 12 b3g 13 b1g 14 ag 15 ag 23507 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 23508 21 b3g 22 b1g 23 ag 24 ag 25 b1u 23509 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 23510 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 23511 36 ag 37 ag 23512 23513 Time after variat. SCF: 2661.6 23514 Time prior to 1st pass: 2661.6 23515 23516 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 23517 Record size in doubles = 12289 No. of grid_pts per rec = 3070 23518 Max. records in memory = 27 Max. recs in file = ********* 23519 23520 23521 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 23522 23523 Symmetry fudging 23524 23525 Memory utilization after 1st SCF pass: 23526 Heap Space remaining (MW): 12.77 12769388 23527 Stack Space remaining (MW): 13.11 13106872 23528 23529 convergence iter energy DeltaE RMS-Dens Diis-err time 23530 ---------------- ----- ----------------- --------- --------- --------- ------ 23531 d= 0,ls=0.0,diis 1 -7233.3929982153 -7.23D+03 1.53D-02 3.83D+00 2663.6 23532 23533 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 23534 23535 Symmetry fudging 23536 d= 0,ls=0.0,diis 2 -7233.3991568022 -6.16D-03 4.87D-03 2.94D-03 2665.5 23537 23538 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 23539 23540 Symmetry fudging 23541 d= 0,ls=0.0,diis 3 -7233.3993309505 -1.74D-04 2.14D-03 1.51D-03 2667.4 23542 23543 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 23544 23545 Symmetry fudging 23546 d= 0,ls=0.0,diis 4 -7233.3995740518 -2.43D-04 4.34D-05 3.39D-07 2669.3 23547 23548 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 23549 23550 Symmetry fudging 23551 d= 0,ls=0.0,diis 5 -7233.3995740907 -3.89D-08 7.28D-06 1.20D-08 2671.3 23552 23553 23554 Total DFT energy = -7233.399574090745 23555 One electron energy = -9931.467333005319 23556 Coulomb energy = 2879.056600491789 23557 Exchange-Corr. energy = -180.988841577215 23558 Nuclear repulsion energy = 0.000000000000 23559 23560 Numeric. integr. density = 54.000000164571 23561 23562 Total iterative time = 9.6s 23563 23564 23565 23566 Occupations of the irreducible representations 23567 ---------------------------------------------- 23568 23569 irrep alpha beta 23570 -------- -------- -------- 23571 ag 9.0 9.0 23572 au 0.0 0.0 23573 b1g 2.0 2.0 23574 b1u 4.0 4.0 23575 b2g 2.0 2.0 23576 b2u 4.0 4.0 23577 b3g 2.0 2.0 23578 b3u 4.0 4.0 23579 23580 23581 DFT Final Molecular Orbital Analysis 23582 ------------------------------------ 23583 23584 Vector 17 Occ=2.000000D+00 E=-5.089795D+00 Symmetry=b3u 23585 MO Center= -4.7D-10, 2.7D-19, -3.2D-19, r^2= 1.9D-01 23586 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23587 ----- ------------ --------------- ----- ------------ --------------- 23588 13 1.188737 5 Xe px 10 0.732146 5 Xe px 23589 7 -0.214847 5 Xe px 23590 23591 Vector 18 Occ=2.000000D+00 E=-5.089793D+00 Symmetry=b2u 23592 MO Center= -2.4D-19, 4.1D-10, -2.4D-19, r^2= 1.9D-01 23593 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23594 ----- ------------ --------------- ----- ------------ --------------- 23595 14 1.188738 5 Xe py 11 0.732146 5 Xe py 23596 8 -0.214847 5 Xe py 23597 23598 Vector 19 Occ=2.000000D+00 E=-2.295967D+00 Symmetry=ag 23599 MO Center= -1.4D-24, 4.5D-25, 1.9D-24, r^2= 2.5D-01 23600 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23601 ----- ------------ --------------- ----- ------------ --------------- 23602 33 1.040780 5 Xe dzz 28 -0.761901 5 Xe dxx 23603 27 -0.417428 5 Xe dzz 22 0.305577 5 Xe dxx 23604 31 -0.278879 5 Xe dyy 23605 23606 Vector 20 Occ=2.000000D+00 E=-2.295967D+00 Symmetry=b2g 23607 MO Center= -2.6D-20, -4.3D-30, -2.5D-20, r^2= 2.5D-01 23608 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23609 ----- ------------ --------------- ----- ------------ --------------- 23610 30 1.866274 5 Xe dxz 24 -0.748511 5 Xe dxz 23611 23612 Vector 21 Occ=2.000000D+00 E=-2.295965D+00 Symmetry=b3g 23613 MO Center= 3.8D-30, 2.2D-20, -1.9D-20, r^2= 2.5D-01 23614 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23615 ----- ------------ --------------- ----- ------------ --------------- 23616 32 1.866274 5 Xe dyz 26 -0.748511 5 Xe dyz 23617 23618 Vector 22 Occ=2.000000D+00 E=-2.295964D+00 Symmetry=b1g 23619 MO Center= -1.9D-20, 2.1D-20, 3.9D-30, r^2= 2.5D-01 23620 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23621 ----- ------------ --------------- ----- ------------ --------------- 23622 29 1.866275 5 Xe dxy 23 -0.748511 5 Xe dxy 23623 23624 Vector 23 Occ=2.000000D+00 E=-2.295964D+00 Symmetry=ag 23625 MO Center= 6.8D-25, 8.3D-25, 2.5D-25, r^2= 2.5D-01 23626 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23627 ----- ------------ --------------- ----- ------------ --------------- 23628 31 1.040778 5 Xe dyy 28 -0.761906 5 Xe dxx 23629 25 -0.417427 5 Xe dyy 22 0.305579 5 Xe dxx 23630 33 -0.278873 5 Xe dzz 23631 23632 Vector 24 Occ=2.000000D+00 E=-6.650744D-01 Symmetry=ag 23633 MO Center= -1.3D-10, 1.2D-10, -1.3D-10, r^2= 1.2D+00 23634 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23635 ----- ------------ --------------- ----- ------------ --------------- 23636 5 0.699013 5 Xe s 4 0.627647 5 Xe s 23637 6 -0.430154 5 Xe s 3 -0.288156 5 Xe s 23638 23639 Vector 25 Occ=2.000000D+00 E=-3.046460D-01 Symmetry=b1u 23640 MO Center= 5.3D-20, -5.4D-20, 1.1D-10, r^2= 1.7D+00 23641 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23642 ----- ------------ --------------- ----- ------------ --------------- 23643 18 0.940331 5 Xe pz 15 0.560145 5 Xe pz 23644 12 0.253332 5 Xe pz 21 0.239051 5 Xe pz 23645 23646 Vector 26 Occ=2.000000D+00 E=-3.046352D-01 Symmetry=b3u 23647 MO Center= 1.1D-10, -5.4D-20, 5.1D-20, r^2= 1.7D+00 23648 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23649 ----- ------------ --------------- ----- ------------ --------------- 23650 16 0.940354 5 Xe px 13 0.560154 5 Xe px 23651 10 0.253336 5 Xe px 19 0.239027 5 Xe px 23652 23653 Vector 27 Occ=2.000000D+00 E=-3.046244D-01 Symmetry=b2u 23654 MO Center= 5.6D-20, -1.1D-10, 5.5D-20, r^2= 1.7D+00 23655 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23656 ----- ------------ --------------- ----- ------------ --------------- 23657 17 0.940376 5 Xe py 14 0.560163 5 Xe py 23658 11 0.253339 5 Xe py 20 0.239002 5 Xe py 23659 23660 Vector 28 Occ=0.000000D+00 E= 1.484487D-01 Symmetry=ag 23661 MO Center= -2.9D-09, 1.1D-09, 2.0D-10, r^2= 4.2D+00 23662 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23663 ----- ------------ --------------- ----- ------------ --------------- 23664 6 4.900082 5 Xe s 5 1.751690 5 Xe s 23665 34 -1.205980 5 Xe dxx 37 -1.206068 5 Xe dyy 23666 39 -1.205891 5 Xe dzz 4 0.725187 5 Xe s 23667 28 0.649734 5 Xe dxx 31 0.649704 5 Xe dyy 23668 33 0.649764 5 Xe dzz 3 -0.388935 5 Xe s 23669 23670 Vector 29 Occ=0.000000D+00 E= 1.868112D-01 Symmetry=b1u 23671 MO Center= 6.2D-21, -7.0D-21, -1.9D-10, r^2= 5.0D+00 23672 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23673 ----- ------------ --------------- ----- ------------ --------------- 23674 21 -1.338848 5 Xe pz 18 1.218018 5 Xe pz 23675 15 0.491851 5 Xe pz 12 0.210884 5 Xe pz 23676 23677 Vector 30 Occ=0.000000D+00 E= 1.868430D-01 Symmetry=b3u 23678 MO Center= 2.9D-09, -4.7D-20, 5.8D-20, r^2= 5.0D+00 23679 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23680 ----- ------------ --------------- ----- ------------ --------------- 23681 19 -1.338852 5 Xe px 16 1.218000 5 Xe px 23682 13 0.491840 5 Xe px 10 0.210879 5 Xe px 23683 23684 Vector 31 Occ=0.000000D+00 E= 1.868747D-01 Symmetry=b2u 23685 MO Center= 2.6D-20, -1.1D-09, 2.6D-20, r^2= 5.0D+00 23686 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23687 ----- ------------ --------------- ----- ------------ --------------- 23688 20 -1.338856 5 Xe py 17 1.217983 5 Xe py 23689 14 0.491830 5 Xe py 11 0.210874 5 Xe py 23690 23691 Vector 32 Occ=0.000000D+00 E= 2.673145D-01 Symmetry=ag 23692 MO Center= -8.0D-26, -1.7D-26, -3.1D-26, r^2= 1.9D+00 23693 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23694 ----- ------------ --------------- ----- ------------ --------------- 23695 39 1.013801 5 Xe dzz 34 -0.742041 5 Xe dxx 23696 33 0.346345 5 Xe dzz 37 -0.271473 5 Xe dyy 23697 28 -0.253652 5 Xe dxx 23698 23699 Vector 33 Occ=0.000000D+00 E= 2.673160D-01 Symmetry=b2g 23700 MO Center= 2.1D-35, 2.0D-36, -2.5D-34, r^2= 1.9D+00 23701 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23702 ----- ------------ --------------- ----- ------------ --------------- 23703 36 1.817754 5 Xe dxz 30 0.621153 5 Xe dxz 23704 24 -0.221605 5 Xe dxz 23705 23706 Vector 34 Occ=0.000000D+00 E= 2.673241D-01 Symmetry=b3g 23707 MO Center= 1.6D-36, -5.5D-35, 1.5D-35, r^2= 1.9D+00 23708 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23709 ----- ------------ --------------- ----- ------------ --------------- 23710 38 1.817754 5 Xe dyz 32 0.621153 5 Xe dyz 23711 26 -0.221605 5 Xe dyz 23712 23713 Vector 35 Occ=0.000000D+00 E= 2.673322D-01 Symmetry=b1g 23714 MO Center= 4.3D-35, 1.7D-34, -1.6D-36, r^2= 1.9D+00 23715 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23716 ----- ------------ --------------- ----- ------------ --------------- 23717 35 1.817754 5 Xe dxy 29 0.621152 5 Xe dxy 23718 23 -0.221604 5 Xe dxy 23719 23720 Vector 36 Occ=0.000000D+00 E= 2.673337D-01 Symmetry=ag 23721 MO Center= 1.1D-25, -9.7D-26, -6.1D-27, r^2= 1.9D+00 23722 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23723 ----- ------------ --------------- ----- ------------ --------------- 23724 37 1.013640 5 Xe dyy 34 -0.742149 5 Xe dxx 23725 31 0.346461 5 Xe dyy 39 -0.271779 5 Xe dzz 23726 28 -0.253517 5 Xe dxx 23727 23728 Vector 37 Occ=0.000000D+00 E= 1.119920D+00 Symmetry=ag 23729 MO Center= 2.0D-24, 1.6D-24, 8.3D-26, r^2= 2.8D+00 23730 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23731 ----- ------------ --------------- ----- ------------ --------------- 23732 6 5.859349 5 Xe s 34 -2.753382 5 Xe dxx 23733 37 -2.753388 5 Xe dyy 39 -2.753376 5 Xe dzz 23734 28 1.500544 5 Xe dxx 31 1.500542 5 Xe dyy 23735 33 1.500547 5 Xe dzz 5 -1.328545 5 Xe s 23736 4 1.241317 5 Xe s 2 -0.154111 5 Xe s 23737 23738 23739 center of mass 23740 -------------- 23741 x = 0.00000000 y = 0.00000000 z = 0.00000000 23742 23743 moments of inertia (a.u.) 23744 ------------------ 23745 0.000000000000 0.000000000000 0.000000000000 23746 0.000000000000 0.000000000000 0.000000000000 23747 0.000000000000 0.000000000000 0.000000000000 23748 23749 Multipole analysis of the density 23750 --------------------------------- 23751 23752 L x y z total alpha beta nuclear 23753 - - - - ----- ----- ---- ------- 23754 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 23755 23756 1 1 0 0 0.000000 0.000000 0.000000 0.000000 23757 1 0 1 0 0.000000 0.000000 0.000000 0.000000 23758 1 0 0 1 0.000000 0.000000 0.000000 0.000000 23759 23760 2 2 0 0 -20.738480 -10.369240 -10.369240 0.000000 23761 2 1 1 0 0.000000 0.000000 0.000000 0.000000 23762 2 1 0 1 0.000000 0.000000 0.000000 0.000000 23763 2 0 2 0 -20.738270 -10.369135 -10.369135 0.000000 23764 2 0 1 1 0.000000 0.000000 0.000000 0.000000 23765 2 0 0 2 -20.738689 -10.369345 -10.369345 0.000000 23766 23767 NWChem TDDFT Module 23768 ------------------- 23769 23770 23771 General Information 23772 ------------------- 23773 No. of orbitals : 78 23774 Alpha orbitals : 39 23775 Beta orbitals : 39 23776 Alpha frozen cores : 0 23777 Beta frozen cores : 0 23778 Alpha frozen virtuals : 0 23779 Beta frozen virtuals : 0 23780 Spin multiplicity : 1 23781 Number of AO functions : 39 23782 Use of symmetry is : off 23783 Symmetry adaption is : on 23784 Schwarz screening : 0.10D-07 23785 23786 XC Information 23787 -------------- 23788 PBE96 Method XC Functional 23789 PerdewBurkeErnzerhof Exchange Functional 1.00 23790 Perdew 1991 LDA Correlation Functional 1.00 local 23791 PerdewBurkeErnz. Correlation Functional 1.00 non-local 23792 23793 TDDFT Information 23794 ----------------- 23795 Calculation type : Tamm-Dancoff TDDFT 23796 Wavefunction type : Restricted singlets & triplets 23797 No. of electrons : 54 23798 Alpha electrons : 27 23799 Beta electrons : 27 23800 No. of roots : 1 23801 Max subspacesize : 4200 23802 Max iterations : 100 23803 Target root : 1 23804 Target symmetry : none 23805 Symmetry restriction : off 23806 Algorithm : Optimal 23807 Davidson threshold : 0.10D-03 23808 23809 Memory Information 23810 ------------------ 23811 Available GA space size is 26212879 doubles 23812 Available MA space size is 26208370 doubles 23813 Length of a trial vector is 324 23814 Algorithm : Incore multiple tensor contraction 23815 Estimated peak GA usage is 4099455 doubles 23816 Estimated peak MA usage is 600 doubles 23817 23818 1 smallest eigenvalue differences (eV) 23819-------------------------------------------------------- 23820 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 23821-------------------------------------------------------- 23822 1 1 27 28 b2u -0.305 0.148 12.329 23823-------------------------------------------------------- 23824 23825 Entering Davidson iterations 23826 Restricted singlet excited states 23827 23828 Iter NTrls NConv DeltaV DeltaE Time 23829 ---- ------ ------ --------- --------- --------- 23830 1 1 0 0.20E-01 0.10+100 3.4 23831 2 2 0 0.12E-01 0.44E-03 3.4 23832 3 3 0 0.14E-03 0.14E-03 3.4 23833 4 4 1 0.18E-05 0.72E-08 3.4 23834 ---- ------ ------ --------- --------- --------- 23835 Convergence criterion met 23836 23837 Ground state ag -7233.399574090745 a.u. 23838 23839 ---------------------------------------------------------------------------- 23840 Root 1 singlet b2u 0.461392158 a.u. 12.5551 eV 23841 ---------------------------------------------------------------------------- 23842 Transition Moments X 0.00000 Y 1.03252 Z 0.00000 23843 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 23844 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 23845 Dipole Oscillator Strength 0.32792 23846 23847 Occ. 27 b2u --- Virt. 28 ag -0.99925 23848 23849 Target root = 1 23850 Target symmetry = none 23851 Ground state energy = -7233.399574090745 23852 Excitation energy = 0.461392157586 23853 Excited state energy = -7232.938181933158 23854 23855 23856 1 smallest eigenvalue differences (eV) 23857-------------------------------------------------------- 23858 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 23859-------------------------------------------------------- 23860 1 1 27 28 b2u -0.305 0.148 12.329 23861-------------------------------------------------------- 23862 23863 Entering Davidson iterations 23864 Restricted triplet excited states 23865 23866 Iter NTrls NConv DeltaV DeltaE Time 23867 ---- ------ ------ --------- --------- --------- 23868 1 1 0 0.14E-01 0.10+100 3.4 23869 2 2 0 0.34E-02 0.59E-03 3.4 23870 3 3 1 0.70E-04 0.30E-04 3.4 23871 ---- ------ ------ --------- --------- --------- 23872 Convergence criterion met 23873 23874 Ground state ag -7233.399574090745 a.u. 23875 23876 ---------------------------------------------------------------------------- 23877 Root 1 triplet b2u 0.441840024 a.u. 12.0231 eV 23878 ---------------------------------------------------------------------------- 23879 Transition Moments Spin forbidden 23880 Oscillator Strength Spin forbidden 23881 23882 Occ. 27 b2u --- Virt. 28 ag 0.99733 23883 23884 Target root = 1 23885 Target symmetry = none 23886 Ground state energy = -7233.399574090745 23887 Excitation energy = 0.441840023713 23888 Excited state energy = -7232.957734067032 23889 23890 23891 Task times cpu: 35.4s wall: 35.7s 23892 23893 23894 NWChem Input Module 23895 ------------------- 23896 23897 23898 pbe96 is a nonlocal functional; adding pw91lda local functional. 23899 23900 NWChem DFT Module 23901 ----------------- 23902 23903 23904 23905 23906 Summary of "ao basis" -> "ao basis" (cartesian) 23907 ------------------------------------------------------------------------------ 23908 Tag Description Shells Functions and Types 23909 ---------------- ------------------------------ ------ --------------------- 23910 Xe user specified 14 39 6s5p3d 23911 23912 23913 Symmetry analysis of basis 23914 -------------------------- 23915 23916 ag 15 23917 au 0 23918 b1g 3 23919 b1u 5 23920 b2g 3 23921 b2u 5 23922 b3g 3 23923 b3u 5 23924 23925 Caching 1-el integrals 23926 23927 General Information 23928 ------------------- 23929 SCF calculation type: DFT 23930 Wavefunction type: closed shell. 23931 No. of atoms : 5 23932 No. of electrons : 54 23933 Alpha electrons : 27 23934 Beta electrons : 27 23935 Charge : 0 23936 Spin multiplicity: 1 23937 Use of symmetry is: off; symmetry adaption is: on 23938 Maximum number of iterations: 30 23939 AO basis - number of functions: 39 23940 number of shells: 14 23941 Convergence on energy requested: 1.00D-06 23942 Convergence on density requested: 1.00D-05 23943 Convergence on gradient requested: 5.00D-04 23944 23945 XC Information 23946 -------------- 23947 RevPBE Exchange Functional 1.000 23948 Perdew 1991 LDA Correlation Functional 1.000 local 23949 PerdewBurkeErnz. Correlation Functional 1.000 non-local 23950 23951 Grid Information 23952 ---------------- 23953 Grid used for XC integration: medium 23954 Radial quadrature: Mura-Knowles 23955 Angular quadrature: Lebedev. 23956 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 23957 --- ---------- --------- --------- --------- 23958 bq 0.00 0 0.0 0 23959 Xe 1.40 123 6.0 590 23960 Grid pruning is: on 23961 Number of quadrature shells: 123 23962 Spatial weights used: Erf1 23963 23964 Convergence Information 23965 ----------------------- 23966 Convergence aids based upon iterative change in 23967 total energy or number of iterations. 23968 Levelshifting, if invoked, occurs when the 23969 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 23970 DIIS, if invoked, will attempt to extrapolate 23971 using up to (NFOCK): 10 stored Fock matrices. 23972 23973 Damping( 0%) Levelshifting(0.5) DIIS 23974 --------------- ------------------- --------------- 23975 dE on: start ASAP start 23976 dE off: 2 iters 30 iters 30 iters 23977 23978 23979 Screening Tolerance Information 23980 ------------------------------- 23981 Density screening/tol_rho: 1.00D-10 23982 AO Gaussian exp screening on grid/accAOfunc: 14 23983 CD Gaussian exp screening on grid/accCDfunc: 20 23984 XC Gaussian exp screening on grid/accXCfunc: 20 23985 Schwarz screening/accCoul: 1.00D-08 23986 23987 23988 Superposition of Atomic Density Guess 23989 ------------------------------------- 23990 23991 Sum of atomic energies: -7231.25406038 23992 23993 Non-variational initial energy 23994 ------------------------------ 23995 23996 Total energy = -7231.254059 23997 1-e energy = -9930.471514 23998 2-e energy = 2699.217456 23999 HOMO = -0.458175 24000 LUMO = 0.296206 24001 24002 24003 Symmetry analysis of molecular orbitals - initial 24004 ------------------------------------------------- 24005 24006 Numbering of irreducible representations: 24007 24008 1 ag 2 au 3 b1g 4 b1u 5 b2g 24009 6 b2u 7 b3g 8 b3u 24010 24011 Orbital symmetries: 24012 24013 1 ag 2 ag 3 b1u 4 b3u 5 b2u 24014 6 ag 7 b1u 8 b3u 9 b2u 10 ag 24015 11 b2g 12 b3g 13 b1g 14 ag 15 ag 24016 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 24017 21 b3g 22 b1g 23 ag 24 ag 25 b1u 24018 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 24019 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 24020 36 ag 37 ag 24021 24022 Time after variat. SCF: 2697.1 24023 Time prior to 1st pass: 2697.1 24024 24025 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 24026 Record size in doubles = 12289 No. of grid_pts per rec = 3070 24027 Max. records in memory = 27 Max. recs in file = ********* 24028 24029 24030 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 24031 24032 Symmetry fudging 24033 24034 Memory utilization after 1st SCF pass: 24035 Heap Space remaining (MW): 12.77 12769388 24036 Stack Space remaining (MW): 13.11 13106872 24037 24038 convergence iter energy DeltaE RMS-Dens Diis-err time 24039 ---------------- ----- ----------------- --------- --------- --------- ------ 24040 d= 0,ls=0.0,diis 1 -7233.6206441956 -7.23D+03 1.55D-02 3.44D+00 2699.0 24041 24042 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 24043 24044 Symmetry fudging 24045 d= 0,ls=0.0,diis 2 -7233.6263921751 -5.75D-03 4.98D-03 2.97D-03 2700.9 24046 24047 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 24048 24049 Symmetry fudging 24050 d= 0,ls=0.0,diis 3 -7233.6265792943 -1.87D-04 2.17D-03 1.56D-03 2702.9 24051 24052 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 24053 24054 Symmetry fudging 24055 d= 0,ls=0.0,diis 4 -7233.6268286502 -2.49D-04 4.66D-05 3.58D-07 2704.8 24056 24057 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 24058 24059 Symmetry fudging 24060 d= 0,ls=0.0,diis 5 -7233.6268287082 -5.80D-08 7.08D-06 1.15D-08 2706.7 24061 24062 24063 Total DFT energy = -7233.626828708242 24064 One electron energy = -9931.539231151981 24065 Coulomb energy = 2879.132140303367 24066 Exchange-Corr. energy = -181.219737859628 24067 Nuclear repulsion energy = 0.000000000000 24068 24069 Numeric. integr. density = 54.000000164039 24070 24071 Total iterative time = 9.6s 24072 24073 24074 24075 Occupations of the irreducible representations 24076 ---------------------------------------------- 24077 24078 irrep alpha beta 24079 -------- -------- -------- 24080 ag 9.0 9.0 24081 au 0.0 0.0 24082 b1g 2.0 2.0 24083 b1u 4.0 4.0 24084 b2g 2.0 2.0 24085 b2u 4.0 4.0 24086 b3g 2.0 2.0 24087 b3u 4.0 4.0 24088 24089 24090 DFT Final Molecular Orbital Analysis 24091 ------------------------------------ 24092 24093 Vector 17 Occ=2.000000D+00 E=-5.089185D+00 Symmetry=b3u 24094 MO Center= -5.0D-12, 3.9D-23, -4.6D-23, r^2= 1.9D-01 24095 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24096 ----- ------------ --------------- ----- ------------ --------------- 24097 13 1.188884 5 Xe px 10 0.732123 5 Xe px 24098 7 -0.214830 5 Xe px 24099 24100 Vector 18 Occ=2.000000D+00 E=-5.089183D+00 Symmetry=b2u 24101 MO Center= -3.5D-23, 4.4D-12, -3.5D-23, r^2= 1.9D-01 24102 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24103 ----- ------------ --------------- ----- ------------ --------------- 24104 14 1.188884 5 Xe py 11 0.732123 5 Xe py 24105 8 -0.214830 5 Xe py 24106 24107 Vector 19 Occ=2.000000D+00 E=-2.294248D+00 Symmetry=ag 24108 MO Center= -7.3D-28, 1.1D-18, 1.0D-27, r^2= 2.5D-01 24109 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24110 ----- ------------ --------------- ----- ------------ --------------- 24111 33 1.040831 5 Xe dzz 28 -0.761931 5 Xe dxx 24112 27 -0.417389 5 Xe dzz 22 0.305546 5 Xe dxx 24113 31 -0.278900 5 Xe dyy 24114 24115 Vector 20 Occ=2.000000D+00 E=-2.294248D+00 Symmetry=b2g 24116 MO Center= -1.4D-23, -1.4D-28, -1.3D-23, r^2= 2.5D-01 24117 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24118 ----- ------------ --------------- ----- ------------ --------------- 24119 30 1.866362 5 Xe dxz 24 -0.748439 5 Xe dxz 24120 24121 Vector 21 Occ=2.000000D+00 E=-2.294246D+00 Symmetry=b3g 24122 MO Center= 3.4D-35, 1.3D-23, -2.7D-17, r^2= 2.5D-01 24123 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24124 ----- ------------ --------------- ----- ------------ --------------- 24125 32 1.866362 5 Xe dyz 26 -0.748439 5 Xe dyz 24126 24127 Vector 22 Occ=2.000000D+00 E=-2.294245D+00 Symmetry=b1g 24128 MO Center= -2.7D-17, 1.1D-23, 3.4D-35, r^2= 2.5D-01 24129 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24130 ----- ------------ --------------- ----- ------------ --------------- 24131 29 1.866362 5 Xe dxy 23 -0.748439 5 Xe dxy 24132 24133 Vector 23 Occ=2.000000D+00 E=-2.294245D+00 Symmetry=ag 24134 MO Center= 5.0D-28, 1.5D-17, -1.7D-29, r^2= 2.5D-01 24135 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24136 ----- ------------ --------------- ----- ------------ --------------- 24137 31 1.040825 5 Xe dyy 28 -0.761947 5 Xe dxx 24138 25 -0.417387 5 Xe dyy 22 0.305552 5 Xe dxx 24139 33 -0.278878 5 Xe dzz 24140 24141 Vector 24 Occ=2.000000D+00 E=-6.631367D-01 Symmetry=ag 24142 MO Center= -1.6D-10, 1.5D-10, -1.6D-10, r^2= 1.2D+00 24143 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24144 ----- ------------ --------------- ----- ------------ --------------- 24145 5 0.698202 5 Xe s 4 0.625425 5 Xe s 24146 6 -0.421568 5 Xe s 3 -0.287621 5 Xe s 24147 24148 Vector 25 Occ=2.000000D+00 E=-3.032208D-01 Symmetry=b1u 24149 MO Center= -8.1D-21, 6.7D-21, 1.6D-10, r^2= 1.7D+00 24150 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24151 ----- ------------ --------------- ----- ------------ --------------- 24152 18 0.941489 5 Xe pz 15 0.560428 5 Xe pz 24153 12 0.253392 5 Xe pz 21 0.237778 5 Xe pz 24154 24155 Vector 26 Occ=2.000000D+00 E=-3.032100D-01 Symmetry=b3u 24156 MO Center= 1.6D-10, 6.5D-21, -7.9D-21, r^2= 1.7D+00 24157 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24158 ----- ------------ --------------- ----- ------------ --------------- 24159 16 0.941512 5 Xe px 13 0.560437 5 Xe px 24160 10 0.253396 5 Xe px 19 0.237753 5 Xe px 24161 24162 Vector 27 Occ=2.000000D+00 E=-3.031992D-01 Symmetry=b2u 24163 MO Center= -6.3D-21, -1.5D-10, -6.3D-21, r^2= 1.7D+00 24164 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24165 ----- ------------ --------------- ----- ------------ --------------- 24166 17 0.941534 5 Xe py 14 0.560446 5 Xe py 24167 11 0.253400 5 Xe py 20 0.237728 5 Xe py 24168 24169 Vector 28 Occ=0.000000D+00 E= 1.537581D-01 Symmetry=ag 24170 MO Center= -4.2D-09, 1.7D-09, 2.7D-10, r^2= 4.2D+00 24171 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24172 ----- ------------ --------------- ----- ------------ --------------- 24173 6 4.898104 5 Xe s 5 1.752259 5 Xe s 24174 34 -1.205062 5 Xe dxx 37 -1.205155 5 Xe dyy 24175 39 -1.204969 5 Xe dzz 4 0.724562 5 Xe s 24176 28 0.649147 5 Xe dxx 31 0.649116 5 Xe dyy 24177 33 0.649179 5 Xe dzz 3 -0.388889 5 Xe s 24178 24179 Vector 29 Occ=0.000000D+00 E= 1.897484D-01 Symmetry=b1u 24180 MO Center= -5.1D-21, 3.9D-21, -2.7D-10, r^2= 5.0D+00 24181 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24182 ----- ------------ --------------- ----- ------------ --------------- 24183 21 1.339074 5 Xe pz 18 -1.217122 5 Xe pz 24184 15 -0.491184 5 Xe pz 12 -0.210539 5 Xe pz 24185 24186 Vector 30 Occ=0.000000D+00 E= 1.897801D-01 Symmetry=b3u 24187 MO Center= 4.2D-09, -6.1D-20, 8.1D-20, r^2= 5.0D+00 24188 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24189 ----- ------------ --------------- ----- ------------ --------------- 24190 19 1.339079 5 Xe px 16 -1.217105 5 Xe px 24191 13 -0.491174 5 Xe px 10 -0.210534 5 Xe px 24192 24193 Vector 31 Occ=0.000000D+00 E= 1.898118D-01 Symmetry=b2u 24194 MO Center= 2.5D-20, -1.7D-09, 2.5D-20, r^2= 5.0D+00 24195 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24196 ----- ------------ --------------- ----- ------------ --------------- 24197 20 1.339083 5 Xe py 17 -1.217088 5 Xe py 24198 14 -0.491164 5 Xe py 11 -0.210529 5 Xe py 24199 24200 Vector 32 Occ=0.000000D+00 E= 2.674707D-01 Symmetry=ag 24201 MO Center= 4.6D-25, -2.8D-19, 1.9D-26, r^2= 1.9D+00 24202 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24203 ----- ------------ --------------- ----- ------------ --------------- 24204 39 1.013804 5 Xe dzz 34 -0.742046 5 Xe dxx 24205 33 0.346199 5 Xe dzz 37 -0.271456 5 Xe dyy 24206 28 -0.253554 5 Xe dxx 24207 24208 Vector 33 Occ=0.000000D+00 E= 2.674722D-01 Symmetry=b2g 24209 MO Center= 3.1D-36, -3.5D-28, -8.4D-34, r^2= 1.9D+00 24210 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24211 ----- ------------ --------------- ----- ------------ --------------- 24212 36 1.817757 5 Xe dxz 30 0.620898 5 Xe dxz 24213 24 -0.221474 5 Xe dxz 24214 24215 Vector 34 Occ=0.000000D+00 E= 2.674803D-01 Symmetry=b3g 24216 MO Center= -3.3D-38, -4.2D-28, 6.5D-18, r^2= 1.9D+00 24217 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24218 ----- ------------ --------------- ----- ------------ --------------- 24219 38 1.817757 5 Xe dyz 32 0.620898 5 Xe dyz 24220 26 -0.221474 5 Xe dyz 24221 24222 Vector 35 Occ=0.000000D+00 E= 2.674884D-01 Symmetry=b1g 24223 MO Center= 6.4D-18, -3.8D-28, 3.5D-36, r^2= 1.9D+00 24224 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24225 ----- ------------ --------------- ----- ------------ --------------- 24226 35 1.817757 5 Xe dxy 29 0.620897 5 Xe dxy 24227 23 -0.221474 5 Xe dxy 24228 24229 Vector 36 Occ=0.000000D+00 E= 2.674899D-01 Symmetry=ag 24230 MO Center= -4.0D-27, -3.8D-18, -4.7D-27, r^2= 1.9D+00 24231 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24232 ----- ------------ --------------- ----- ------------ --------------- 24233 37 1.013640 5 Xe dyy 34 -0.742146 5 Xe dxx 24234 31 0.346323 5 Xe dyy 39 -0.271796 5 Xe dzz 24235 28 -0.253407 5 Xe dxx 24236 24237 Vector 37 Occ=0.000000D+00 E= 1.122242D+00 Symmetry=ag 24238 MO Center= 2.1D-23, -6.1D-19, -4.5D-25, r^2= 2.8D+00 24239 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24240 ----- ------------ --------------- ----- ------------ --------------- 24241 6 5.862328 5 Xe s 34 -2.754184 5 Xe dxx 24242 37 -2.754190 5 Xe dyy 39 -2.754179 5 Xe dzz 24243 28 1.502238 5 Xe dxx 31 1.502236 5 Xe dyy 24244 33 1.502241 5 Xe dzz 5 -1.330270 5 Xe s 24245 4 1.243370 5 Xe s 2 -0.154193 5 Xe s 24246 24247 24248 center of mass 24249 -------------- 24250 x = 0.00000000 y = 0.00000000 z = 0.00000000 24251 24252 moments of inertia (a.u.) 24253 ------------------ 24254 0.000000000000 0.000000000000 0.000000000000 24255 0.000000000000 0.000000000000 0.000000000000 24256 0.000000000000 0.000000000000 0.000000000000 24257 24258 Multipole analysis of the density 24259 --------------------------------- 24260 24261 L x y z total alpha beta nuclear 24262 - - - - ----- ----- ---- ------- 24263 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 24264 24265 1 1 0 0 0.000000 0.000000 0.000000 0.000000 24266 1 0 1 0 0.000000 0.000000 0.000000 0.000000 24267 1 0 0 1 0.000000 0.000000 0.000000 0.000000 24268 24269 2 2 0 0 -20.721393 -10.360696 -10.360696 0.000000 24270 2 1 1 0 0.000000 0.000000 0.000000 0.000000 24271 2 1 0 1 0.000000 0.000000 0.000000 0.000000 24272 2 0 2 0 -20.721184 -10.360592 -10.360592 0.000000 24273 2 0 1 1 0.000000 0.000000 0.000000 0.000000 24274 2 0 0 2 -20.721602 -10.360801 -10.360801 0.000000 24275 24276 NWChem TDDFT Module 24277 ------------------- 24278 24279 24280 General Information 24281 ------------------- 24282 No. of orbitals : 78 24283 Alpha orbitals : 39 24284 Beta orbitals : 39 24285 Alpha frozen cores : 0 24286 Beta frozen cores : 0 24287 Alpha frozen virtuals : 0 24288 Beta frozen virtuals : 0 24289 Spin multiplicity : 1 24290 Number of AO functions : 39 24291 Use of symmetry is : off 24292 Symmetry adaption is : on 24293 Schwarz screening : 0.10D-07 24294 24295 XC Information 24296 -------------- 24297 RevPBE Exchange Functional 1.00 24298 Perdew 1991 LDA Correlation Functional 1.00 local 24299 PerdewBurkeErnz. Correlation Functional 1.00 non-local 24300 24301 TDDFT Information 24302 ----------------- 24303 Calculation type : Tamm-Dancoff TDDFT 24304 Wavefunction type : Restricted singlets & triplets 24305 No. of electrons : 54 24306 Alpha electrons : 27 24307 Beta electrons : 27 24308 No. of roots : 1 24309 Max subspacesize : 4200 24310 Max iterations : 100 24311 Target root : 1 24312 Target symmetry : none 24313 Symmetry restriction : off 24314 Algorithm : Optimal 24315 Davidson threshold : 0.10D-03 24316 24317 Memory Information 24318 ------------------ 24319 Available GA space size is 26212879 doubles 24320 Available MA space size is 26208370 doubles 24321 Length of a trial vector is 324 24322 Algorithm : Incore multiple tensor contraction 24323 Estimated peak GA usage is 4099455 doubles 24324 Estimated peak MA usage is 600 doubles 24325 24326 1 smallest eigenvalue differences (eV) 24327-------------------------------------------------------- 24328 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 24329-------------------------------------------------------- 24330 1 1 27 28 b2u -0.303 0.154 12.434 24331-------------------------------------------------------- 24332 24333 Entering Davidson iterations 24334 Restricted singlet excited states 24335 24336 Iter NTrls NConv DeltaV DeltaE Time 24337 ---- ------ ------ --------- --------- --------- 24338 1 1 0 0.20E-01 0.10+100 3.4 24339 2 2 0 0.12E-01 0.37E-03 3.4 24340 3 3 0 0.14E-03 0.12E-03 3.4 24341 4 4 1 0.18E-05 0.72E-08 3.4 24342 ---- ------ ------ --------- --------- --------- 24343 Convergence criterion met 24344 24345 Ground state ag -7233.626828708242 a.u. 24346 24347 ---------------------------------------------------------------------------- 24348 Root 1 singlet b2u 0.463940570 a.u. 12.6245 eV 24349 ---------------------------------------------------------------------------- 24350 Transition Moments X 0.00000 Y 1.03601 Z 0.00000 24351 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 24352 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 24353 Dipole Oscillator Strength 0.33197 24354 24355 Occ. 27 b2u --- Virt. 28 ag -0.99938 24356 24357 Target root = 1 24358 Target symmetry = none 24359 Ground state energy = -7233.626828708242 24360 Excitation energy = 0.463940570433 24361 Excited state energy = -7233.162888137809 24362 24363 24364 1 smallest eigenvalue differences (eV) 24365-------------------------------------------------------- 24366 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 24367-------------------------------------------------------- 24368 1 1 27 28 b2u -0.303 0.154 12.434 24369-------------------------------------------------------- 24370 24371 Entering Davidson iterations 24372 Restricted triplet excited states 24373 24374 Iter NTrls NConv DeltaV DeltaE Time 24375 ---- ------ ------ --------- --------- --------- 24376 1 1 0 0.16E-01 0.10+100 3.6 24377 2 2 0 0.42E-02 0.77E-03 3.6 24378 3 3 1 0.10E-03 0.46E-04 3.6 24379 ---- ------ ------ --------- --------- --------- 24380 Convergence criterion met 24381 24382 Ground state ag -7233.626828708242 a.u. 24383 24384 ---------------------------------------------------------------------------- 24385 Root 1 triplet b2u 0.444117488 a.u. 12.0851 eV 24386 ---------------------------------------------------------------------------- 24387 Transition Moments Spin forbidden 24388 Oscillator Strength Spin forbidden 24389 24390 Occ. 27 b2u --- Virt. 28 ag 0.99619 24391 Occ. 27 b2u --- Virt. 36 ag 0.05132 24392 24393 Target root = 1 24394 Target symmetry = none 24395 Ground state energy = -7233.626828708242 24396 Excitation energy = 0.444117488170 24397 Excited state energy = -7233.182711220072 24398 24399 24400 Task times cpu: 36.1s wall: 36.2s 24401 24402 24403 NWChem Input Module 24404 ------------------- 24405 24406 24407 pbe96 is a nonlocal functional; adding pw91lda local functional. 24408 24409 NWChem DFT Module 24410 ----------------- 24411 24412 24413 24414 24415 Summary of "ao basis" -> "ao basis" (cartesian) 24416 ------------------------------------------------------------------------------ 24417 Tag Description Shells Functions and Types 24418 ---------------- ------------------------------ ------ --------------------- 24419 Xe user specified 14 39 6s5p3d 24420 24421 24422 Symmetry analysis of basis 24423 -------------------------- 24424 24425 ag 15 24426 au 0 24427 b1g 3 24428 b1u 5 24429 b2g 3 24430 b2u 5 24431 b3g 3 24432 b3u 5 24433 24434 Caching 1-el integrals 24435 24436 General Information 24437 ------------------- 24438 SCF calculation type: DFT 24439 Wavefunction type: closed shell. 24440 No. of atoms : 5 24441 No. of electrons : 54 24442 Alpha electrons : 27 24443 Beta electrons : 27 24444 Charge : 0 24445 Spin multiplicity: 1 24446 Use of symmetry is: off; symmetry adaption is: on 24447 Maximum number of iterations: 30 24448 AO basis - number of functions: 39 24449 number of shells: 14 24450 Convergence on energy requested: 1.00D-06 24451 Convergence on density requested: 1.00D-05 24452 Convergence on gradient requested: 5.00D-04 24453 24454 XC Information 24455 -------------- 24456 RPBE Exchange Functional 1.000 24457 Perdew 1991 LDA Correlation Functional 1.000 local 24458 PerdewBurkeErnz. Correlation Functional 1.000 non-local 24459 24460 Grid Information 24461 ---------------- 24462 Grid used for XC integration: medium 24463 Radial quadrature: Mura-Knowles 24464 Angular quadrature: Lebedev. 24465 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 24466 --- ---------- --------- --------- --------- 24467 bq 0.00 0 0.0 0 24468 Xe 1.40 123 6.0 590 24469 Grid pruning is: on 24470 Number of quadrature shells: 123 24471 Spatial weights used: Erf1 24472 24473 Convergence Information 24474 ----------------------- 24475 Convergence aids based upon iterative change in 24476 total energy or number of iterations. 24477 Levelshifting, if invoked, occurs when the 24478 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 24479 DIIS, if invoked, will attempt to extrapolate 24480 using up to (NFOCK): 10 stored Fock matrices. 24481 24482 Damping( 0%) Levelshifting(0.5) DIIS 24483 --------------- ------------------- --------------- 24484 dE on: start ASAP start 24485 dE off: 2 iters 30 iters 30 iters 24486 24487 24488 Screening Tolerance Information 24489 ------------------------------- 24490 Density screening/tol_rho: 1.00D-10 24491 AO Gaussian exp screening on grid/accAOfunc: 14 24492 CD Gaussian exp screening on grid/accCDfunc: 20 24493 XC Gaussian exp screening on grid/accXCfunc: 20 24494 Schwarz screening/accCoul: 1.00D-08 24495 24496 24497 Superposition of Atomic Density Guess 24498 ------------------------------------- 24499 24500 Sum of atomic energies: -7231.25406038 24501 24502 Non-variational initial energy 24503 ------------------------------ 24504 24505 Total energy = -7231.254059 24506 1-e energy = -9930.471514 24507 2-e energy = 2699.217456 24508 HOMO = -0.458175 24509 LUMO = 0.296206 24510 24511 24512 Symmetry analysis of molecular orbitals - initial 24513 ------------------------------------------------- 24514 24515 Numbering of irreducible representations: 24516 24517 1 ag 2 au 3 b1g 4 b1u 5 b2g 24518 6 b2u 7 b3g 8 b3u 24519 24520 Orbital symmetries: 24521 24522 1 ag 2 ag 3 b1u 4 b3u 5 b2u 24523 6 ag 7 b1u 8 b3u 9 b2u 10 ag 24524 11 b2g 12 b3g 13 b1g 14 ag 15 ag 24525 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 24526 21 b3g 22 b1g 23 ag 24 ag 25 b1u 24527 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 24528 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 24529 36 ag 37 ag 24530 24531 Time after variat. SCF: 2733.3 24532 Time prior to 1st pass: 2733.3 24533 24534 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 24535 Record size in doubles = 12289 No. of grid_pts per rec = 3070 24536 Max. records in memory = 27 Max. recs in file = ********* 24537 24538 24539 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 24540 24541 Symmetry fudging 24542 24543 Memory utilization after 1st SCF pass: 24544 Heap Space remaining (MW): 12.77 12769388 24545 Stack Space remaining (MW): 13.11 13106872 24546 24547 convergence iter energy DeltaE RMS-Dens Diis-err time 24548 ---------------- ----- ----------------- --------- --------- --------- ------ 24549 d= 0,ls=0.0,diis 1 -7233.7088087280 -7.23D+03 1.52D-02 3.29D+00 2735.4 24550 24551 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 24552 24553 Symmetry fudging 24554 d= 0,ls=0.0,diis 2 -7233.7143885243 -5.58D-03 4.81D-03 2.74D-03 2737.4 24555 24556 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 24557 24558 Symmetry fudging 24559 d= 0,ls=0.0,diis 3 -7233.7145502382 -1.62D-04 2.12D-03 1.46D-03 2739.4 24560 24561 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 24562 24563 Symmetry fudging 24564 d= 0,ls=0.0,diis 4 -7233.7147869768 -2.37D-04 4.14D-05 2.96D-07 2741.3 24565 24566 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 24567 24568 Symmetry fudging 24569 d= 0,ls=0.0,diis 5 -7233.7147870156 -3.88D-08 7.12D-06 1.15D-08 2743.3 24570 24571 24572 Total DFT energy = -7233.714787015596 24573 One electron energy = -9931.475800119500 24574 Coulomb energy = 2879.067582289958 24575 Exchange-Corr. energy = -181.306569186053 24576 Nuclear repulsion energy = 0.000000000000 24577 24578 Numeric. integr. density = 54.000000164354 24579 24580 Total iterative time = 10.0s 24581 24582 24583 24584 Occupations of the irreducible representations 24585 ---------------------------------------------- 24586 24587 irrep alpha beta 24588 -------- -------- -------- 24589 ag 9.0 9.0 24590 au 0.0 0.0 24591 b1g 2.0 2.0 24592 b1u 4.0 4.0 24593 b2g 2.0 2.0 24594 b2u 4.0 4.0 24595 b3g 2.0 2.0 24596 b3u 4.0 4.0 24597 24598 24599 DFT Final Molecular Orbital Analysis 24600 ------------------------------------ 24601 24602 Vector 17 Occ=2.000000D+00 E=-5.090676D+00 Symmetry=b3u 24603 MO Center= 2.0D-13, 7.2D-24, -8.4D-24, r^2= 1.9D-01 24604 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24605 ----- ------------ --------------- ----- ------------ --------------- 24606 13 1.188954 5 Xe px 10 0.732118 5 Xe px 24607 7 -0.214824 5 Xe px 24608 24609 Vector 18 Occ=2.000000D+00 E=-5.090675D+00 Symmetry=b2u 24610 MO Center= -6.6D-24, -1.8D-13, -7.0D-24, r^2= 1.9D-01 24611 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24612 ----- ------------ --------------- ----- ------------ --------------- 24613 14 1.188954 5 Xe py 11 0.732118 5 Xe py 24614 8 -0.214824 5 Xe py 24615 24616 Vector 19 Occ=2.000000D+00 E=-2.295254D+00 Symmetry=ag 24617 MO Center= -1.6D-28, 1.0D-28, 4.5D-28, r^2= 2.5D-01 24618 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24619 ----- ------------ --------------- ----- ------------ --------------- 24620 33 1.040865 5 Xe dzz 28 -0.761963 5 Xe dxx 24621 27 -0.417377 5 Xe dzz 22 0.305540 5 Xe dxx 24622 31 -0.278901 5 Xe dyy 24623 24624 Vector 20 Occ=2.000000D+00 E=-2.295254D+00 Symmetry=b2g 24625 MO Center= -1.2D-23, -5.1D-36, -1.0D-23, r^2= 2.5D-01 24626 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24627 ----- ------------ --------------- ----- ------------ --------------- 24628 30 1.866426 5 Xe dxz 24 -0.748419 5 Xe dxz 24629 24630 Vector 21 Occ=2.000000D+00 E=-2.295252D+00 Symmetry=b3g 24631 MO Center= 4.4D-36, 1.1D-23, -9.5D-24, r^2= 2.5D-01 24632 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24633 ----- ------------ --------------- ----- ------------ --------------- 24634 32 1.866426 5 Xe dyz 26 -0.748419 5 Xe dyz 24635 24636 Vector 22 Occ=2.000000D+00 E=-2.295251D+00 Symmetry=b1g 24637 MO Center= -8.9D-24, 8.8D-24, 4.3D-36, r^2= 2.5D-01 24638 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24639 ----- ------------ --------------- ----- ------------ --------------- 24640 29 1.866426 5 Xe dxy 23 -0.748419 5 Xe dxy 24641 24642 Vector 23 Occ=2.000000D+00 E=-2.295251D+00 Symmetry=ag 24643 MO Center= 3.1D-28, 3.7D-28, 1.6D-28, r^2= 2.5D-01 24644 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24645 ----- ------------ --------------- ----- ------------ --------------- 24646 31 1.040863 5 Xe dyy 28 -0.761968 5 Xe dxx 24647 25 -0.417376 5 Xe dyy 22 0.305542 5 Xe dxx 24648 33 -0.278896 5 Xe dzz 24649 24650 Vector 24 Occ=2.000000D+00 E=-6.632718D-01 Symmetry=ag 24651 MO Center= -1.7D-10, 1.6D-10, -1.7D-10, r^2= 1.2D+00 24652 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24653 ----- ------------ --------------- ----- ------------ --------------- 24654 5 0.699371 5 Xe s 4 0.622973 5 Xe s 24655 6 -0.420606 5 Xe s 3 -0.287486 5 Xe s 24656 24657 Vector 25 Occ=2.000000D+00 E=-3.034528D-01 Symmetry=b1u 24658 MO Center= -9.2D-21, 7.7D-21, 1.7D-10, r^2= 1.7D+00 24659 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24660 ----- ------------ --------------- ----- ------------ --------------- 24661 18 0.940378 5 Xe pz 15 0.559891 5 Xe pz 24662 12 0.253134 5 Xe pz 21 0.239000 5 Xe pz 24663 24664 Vector 26 Occ=2.000000D+00 E=-3.034420D-01 Symmetry=b3u 24665 MO Center= 1.7D-10, 7.5D-21, -9.1D-21, r^2= 1.7D+00 24666 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24667 ----- ------------ --------------- ----- ------------ --------------- 24668 16 0.940400 5 Xe px 13 0.559900 5 Xe px 24669 10 0.253138 5 Xe px 19 0.238975 5 Xe px 24670 24671 Vector 27 Occ=2.000000D+00 E=-3.034311D-01 Symmetry=b2u 24672 MO Center= -7.2D-21, -1.6D-10, -7.2D-21, r^2= 1.7D+00 24673 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24674 ----- ------------ --------------- ----- ------------ --------------- 24675 17 0.940423 5 Xe py 14 0.559908 5 Xe py 24676 11 0.253142 5 Xe py 20 0.238950 5 Xe py 24677 24678 Vector 28 Occ=0.000000D+00 E= 1.522524D-01 Symmetry=ag 24679 MO Center= -3.7D-09, 2.2D-09, -1.3D-10, r^2= 4.2D+00 24680 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24681 ----- ------------ --------------- ----- ------------ --------------- 24682 6 4.921142 5 Xe s 5 1.743985 5 Xe s 24683 34 -1.216237 5 Xe dxx 37 -1.216329 5 Xe dyy 24684 39 -1.216146 5 Xe dzz 4 0.737337 5 Xe s 24685 28 0.659154 5 Xe dxx 31 0.659123 5 Xe dyy 24686 33 0.659185 5 Xe dzz 3 -0.388802 5 Xe s 24687 24688 Vector 29 Occ=0.000000D+00 E= 1.861693D-01 Symmetry=b1u 24689 MO Center= 2.9D-21, -2.3D-21, 1.3D-10, r^2= 5.0D+00 24690 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24691 ----- ------------ --------------- ----- ------------ --------------- 24692 21 -1.338857 5 Xe pz 18 1.217981 5 Xe pz 24693 15 0.491632 5 Xe pz 12 0.210722 5 Xe pz 24694 24695 Vector 30 Occ=0.000000D+00 E= 1.862008D-01 Symmetry=b3u 24696 MO Center= 3.7D-09, -6.2D-20, 7.9D-20, r^2= 5.0D+00 24697 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24698 ----- ------------ --------------- ----- ------------ --------------- 24699 19 -1.338861 5 Xe px 16 1.217964 5 Xe px 24700 13 0.491622 5 Xe px 10 0.210717 5 Xe px 24701 24702 Vector 31 Occ=0.000000D+00 E= 1.862323D-01 Symmetry=b2u 24703 MO Center= 3.7D-20, -2.2D-09, 3.8D-20, r^2= 5.0D+00 24704 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24705 ----- ------------ --------------- ----- ------------ --------------- 24706 20 -1.338865 5 Xe py 17 1.217946 5 Xe py 24707 14 0.491611 5 Xe py 11 0.210713 5 Xe py 24708 24709 Vector 32 Occ=0.000000D+00 E= 2.673989D-01 Symmetry=ag 24710 MO Center= 8.8D-26, -4.9D-26, -1.1D-26, r^2= 1.9D+00 24711 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24712 ----- ------------ --------------- ----- ------------ --------------- 24713 39 1.013808 5 Xe dzz 34 -0.742040 5 Xe dxx 24714 33 0.346094 5 Xe dzz 37 -0.271467 5 Xe dyy 24715 28 -0.253474 5 Xe dxx 24716 24717 Vector 33 Occ=0.000000D+00 E= 2.674004D-01 Symmetry=b2g 24718 MO Center= 5.5D-35, -5.1D-36, 1.5D-34, r^2= 1.9D+00 24719 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24720 ----- ------------ --------------- ----- ------------ --------------- 24721 36 1.817759 5 Xe dxz 30 0.620708 5 Xe dxz 24722 24 -0.221386 5 Xe dxz 24723 24724 Vector 34 Occ=0.000000D+00 E= 2.674085D-01 Symmetry=b3g 24725 MO Center= -4.0D-36, -4.8D-35, 1.2D-34, r^2= 1.9D+00 24726 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24727 ----- ------------ --------------- ----- ------------ --------------- 24728 38 1.817759 5 Xe dyz 32 0.620708 5 Xe dyz 24729 26 -0.221386 5 Xe dyz 24730 24731 Vector 35 Occ=0.000000D+00 E= 2.674167D-01 Symmetry=b1g 24732 MO Center= 1.6D-34, -7.2D-35, -8.1D-38, r^2= 1.9D+00 24733 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24734 ----- ------------ --------------- ----- ------------ --------------- 24735 35 1.817759 5 Xe dxy 29 0.620708 5 Xe dxy 24736 23 -0.221386 5 Xe dxy 24737 24738 Vector 36 Occ=0.000000D+00 E= 2.674181D-01 Symmetry=ag 24739 MO Center= -2.4D-25, -2.0D-25, 2.5D-27, r^2= 1.9D+00 24740 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24741 ----- ------------ --------------- ----- ------------ --------------- 24742 37 1.013639 5 Xe dyy 34 -0.742154 5 Xe dxx 24743 31 0.346216 5 Xe dyy 39 -0.271786 5 Xe dzz 24744 28 -0.253332 5 Xe dxx 24745 24746 Vector 37 Occ=0.000000D+00 E= 1.119668D+00 Symmetry=ag 24747 MO Center= -2.7D-24, 3.2D-24, 3.3D-25, r^2= 2.8D+00 24748 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24749 ----- ------------ --------------- ----- ------------ --------------- 24750 6 5.846281 5 Xe s 34 -2.750790 5 Xe dxx 24751 37 -2.750797 5 Xe dyy 39 -2.750784 5 Xe dzz 24752 28 1.503097 5 Xe dxx 31 1.503095 5 Xe dyy 24753 33 1.503099 5 Xe dzz 5 -1.338940 5 Xe s 24754 4 1.246575 5 Xe s 2 -0.154075 5 Xe s 24755 24756 24757 center of mass 24758 -------------- 24759 x = 0.00000000 y = 0.00000000 z = 0.00000000 24760 24761 moments of inertia (a.u.) 24762 ------------------ 24763 0.000000000000 0.000000000000 0.000000000000 24764 0.000000000000 0.000000000000 0.000000000000 24765 0.000000000000 0.000000000000 0.000000000000 24766 24767 Multipole analysis of the density 24768 --------------------------------- 24769 24770 L x y z total alpha beta nuclear 24771 - - - - ----- ----- ---- ------- 24772 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 24773 24774 1 1 0 0 0.000000 0.000000 0.000000 0.000000 24775 1 0 1 0 0.000000 0.000000 0.000000 0.000000 24776 1 0 0 1 0.000000 0.000000 0.000000 0.000000 24777 24778 2 2 0 0 -20.738996 -10.369498 -10.369498 0.000000 24779 2 1 1 0 0.000000 0.000000 0.000000 0.000000 24780 2 1 0 1 0.000000 0.000000 0.000000 0.000000 24781 2 0 2 0 -20.738786 -10.369393 -10.369393 0.000000 24782 2 0 1 1 0.000000 0.000000 0.000000 0.000000 24783 2 0 0 2 -20.739206 -10.369603 -10.369603 0.000000 24784 24785 NWChem TDDFT Module 24786 ------------------- 24787 24788 24789 General Information 24790 ------------------- 24791 No. of orbitals : 78 24792 Alpha orbitals : 39 24793 Beta orbitals : 39 24794 Alpha frozen cores : 0 24795 Beta frozen cores : 0 24796 Alpha frozen virtuals : 0 24797 Beta frozen virtuals : 0 24798 Spin multiplicity : 1 24799 Number of AO functions : 39 24800 Use of symmetry is : off 24801 Symmetry adaption is : on 24802 Schwarz screening : 0.10D-07 24803 24804 XC Information 24805 -------------- 24806 RPBE Exchange Functional 1.00 24807 Perdew 1991 LDA Correlation Functional 1.00 local 24808 PerdewBurkeErnz. Correlation Functional 1.00 non-local 24809 24810 TDDFT Information 24811 ----------------- 24812 Calculation type : Tamm-Dancoff TDDFT 24813 Wavefunction type : Restricted singlets & triplets 24814 No. of electrons : 54 24815 Alpha electrons : 27 24816 Beta electrons : 27 24817 No. of roots : 1 24818 Max subspacesize : 4200 24819 Max iterations : 100 24820 Target root : 1 24821 Target symmetry : none 24822 Symmetry restriction : off 24823 Algorithm : Optimal 24824 Davidson threshold : 0.10D-03 24825 24826 Memory Information 24827 ------------------ 24828 Available GA space size is 26212879 doubles 24829 Available MA space size is 26208370 doubles 24830 Length of a trial vector is 324 24831 Algorithm : Incore multiple tensor contraction 24832 Estimated peak GA usage is 4099455 doubles 24833 Estimated peak MA usage is 600 doubles 24834 24835 1 smallest eigenvalue differences (eV) 24836-------------------------------------------------------- 24837 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 24838-------------------------------------------------------- 24839 1 1 27 28 b2u -0.303 0.152 12.400 24840-------------------------------------------------------- 24841 24842 Entering Davidson iterations 24843 Restricted singlet excited states 24844 24845 Iter NTrls NConv DeltaV DeltaE Time 24846 ---- ------ ------ --------- --------- --------- 24847 1 1 0 0.19E-01 0.10+100 3.6 24848 2 2 0 0.12E-01 0.35E-03 3.6 24849 3 3 0 0.12E-03 0.11E-03 3.5 24850 4 4 1 0.15E-05 0.37E-08 3.4 24851 ---- ------ ------ --------- --------- --------- 24852 Convergence criterion met 24853 24854 Ground state ag -7233.714787015596 a.u. 24855 24856 ---------------------------------------------------------------------------- 24857 Root 1 singlet b2u 0.464152057 a.u. 12.6302 eV 24858 ---------------------------------------------------------------------------- 24859 Transition Moments X 0.00000 Y -1.03897 Z 0.00000 24860 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 24861 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 24862 Dipole Oscillator Strength 0.33402 24863 24864 Occ. 27 b2u --- Virt. 28 ag 0.99938 24865 24866 Target root = 1 24867 Target symmetry = none 24868 Ground state energy = -7233.714787015596 24869 Excitation energy = 0.464152056902 24870 Excited state energy = -7233.250634958694 24871 24872 24873 1 smallest eigenvalue differences (eV) 24874-------------------------------------------------------- 24875 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 24876-------------------------------------------------------- 24877 1 1 27 28 b2u -0.303 0.152 12.400 24878-------------------------------------------------------- 24879 24880 Entering Davidson iterations 24881 Restricted triplet excited states 24882 24883 Iter NTrls NConv DeltaV DeltaE Time 24884 ---- ------ ------ --------- --------- --------- 24885 1 1 0 0.18E-01 0.10+100 3.4 24886 2 2 0 0.49E-02 0.87E-03 3.4 24887 3 3 0 0.12E-03 0.53E-04 3.4 24888 4 4 1 0.22E-06 0.35E-08 3.4 24889 ---- ------ ------ --------- --------- --------- 24890 Convergence criterion met 24891 24892 Ground state ag -7233.714787015596 a.u. 24893 24894 ---------------------------------------------------------------------------- 24895 Root 1 triplet b2u 0.444294191 a.u. 12.0899 eV 24896 ---------------------------------------------------------------------------- 24897 Transition Moments Spin forbidden 24898 Oscillator Strength Spin forbidden 24899 24900 Occ. 27 b2u --- Virt. 28 ag 0.99572 24901 Occ. 27 b2u --- Virt. 36 ag 0.05458 24902 24903 Target root = 1 24904 Target symmetry = none 24905 Ground state energy = -7233.714787015596 24906 Excitation energy = 0.444294190854 24907 Excited state energy = -7233.270492824742 24908 24909 24910 Task times cpu: 39.9s wall: 40.2s 24911 24912 24913 NWChem Input Module 24914 ------------------- 24915 24916 24917 24918 NWChem DFT Module 24919 ----------------- 24920 24921 24922 24923 24924 Summary of "ao basis" -> "ao basis" (cartesian) 24925 ------------------------------------------------------------------------------ 24926 Tag Description Shells Functions and Types 24927 ---------------- ------------------------------ ------ --------------------- 24928 Xe user specified 14 39 6s5p3d 24929 24930 24931 Symmetry analysis of basis 24932 -------------------------- 24933 24934 ag 15 24935 au 0 24936 b1g 3 24937 b1u 5 24938 b2g 3 24939 b2u 5 24940 b3g 3 24941 b3u 5 24942 24943 Caching 1-el integrals 24944 24945 General Information 24946 ------------------- 24947 SCF calculation type: DFT 24948 Wavefunction type: closed shell. 24949 No. of atoms : 5 24950 No. of electrons : 54 24951 Alpha electrons : 27 24952 Beta electrons : 27 24953 Charge : 0 24954 Spin multiplicity: 1 24955 Use of symmetry is: off; symmetry adaption is: on 24956 Maximum number of iterations: 30 24957 AO basis - number of functions: 39 24958 number of shells: 14 24959 Convergence on energy requested: 1.00D-06 24960 Convergence on density requested: 1.00D-05 24961 Convergence on gradient requested: 5.00D-04 24962 24963 XC Information 24964 -------------- 24965 HCTH Method XC Functional 24966 HCTH Exchange Functional 1.000 24967 HCTH Correlation Functional 1.000 24968 24969 Grid Information 24970 ---------------- 24971 Grid used for XC integration: medium 24972 Radial quadrature: Mura-Knowles 24973 Angular quadrature: Lebedev. 24974 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 24975 --- ---------- --------- --------- --------- 24976 bq 0.00 0 0.0 0 24977 Xe 1.40 123 6.0 590 24978 Grid pruning is: on 24979 Number of quadrature shells: 123 24980 Spatial weights used: Erf1 24981 24982 Convergence Information 24983 ----------------------- 24984 Convergence aids based upon iterative change in 24985 total energy or number of iterations. 24986 Levelshifting, if invoked, occurs when the 24987 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 24988 DIIS, if invoked, will attempt to extrapolate 24989 using up to (NFOCK): 10 stored Fock matrices. 24990 24991 Damping( 0%) Levelshifting(0.5) DIIS 24992 --------------- ------------------- --------------- 24993 dE on: start ASAP start 24994 dE off: 2 iters 30 iters 30 iters 24995 24996 24997 Screening Tolerance Information 24998 ------------------------------- 24999 Density screening/tol_rho: 1.00D-10 25000 AO Gaussian exp screening on grid/accAOfunc: 14 25001 CD Gaussian exp screening on grid/accCDfunc: 20 25002 XC Gaussian exp screening on grid/accXCfunc: 20 25003 Schwarz screening/accCoul: 1.00D-08 25004 25005 25006 Superposition of Atomic Density Guess 25007 ------------------------------------- 25008 25009 Sum of atomic energies: -7231.25406038 25010 25011 Non-variational initial energy 25012 ------------------------------ 25013 25014 Total energy = -7231.254059 25015 1-e energy = -9930.471514 25016 2-e energy = 2699.217456 25017 HOMO = -0.458175 25018 LUMO = 0.296206 25019 25020 25021 Symmetry analysis of molecular orbitals - initial 25022 ------------------------------------------------- 25023 25024 Numbering of irreducible representations: 25025 25026 1 ag 2 au 3 b1g 4 b1u 5 b2g 25027 6 b2u 7 b3g 8 b3u 25028 25029 Orbital symmetries: 25030 25031 1 ag 2 ag 3 b1u 4 b3u 5 b2u 25032 6 ag 7 b1u 8 b3u 9 b2u 10 ag 25033 11 b2g 12 b3g 13 b1g 14 ag 15 ag 25034 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 25035 21 b3g 22 b1g 23 ag 24 ag 25 b1u 25036 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 25037 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 25038 36 ag 37 ag 25039 25040 Time after variat. SCF: 2773.1 25041 Time prior to 1st pass: 2773.1 25042 25043 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 25044 Record size in doubles = 12289 No. of grid_pts per rec = 3070 25045 Max. records in memory = 27 Max. recs in file = ********* 25046 25047 25048 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 25049 25050 Symmetry fudging 25051 25052 Memory utilization after 1st SCF pass: 25053 Heap Space remaining (MW): 12.77 12769388 25054 Stack Space remaining (MW): 13.11 13106872 25055 25056 convergence iter energy DeltaE RMS-Dens Diis-err time 25057 ---------------- ----- ----------------- --------- --------- --------- ------ 25058 d= 0,ls=0.0,diis 1 -7238.6121916045 -7.24D+03 2.82D-02 6.36D+00 2775.5 25059 25060 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 25061 25062 Symmetry fudging 25063 d= 0,ls=0.0,diis 2 -7238.6190210037 -6.83D-03 1.44D-02 2.28D-02 2778.0 25064 25065 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 25066 25067 Symmetry fudging 25068 d= 0,ls=0.0,diis 3 -7238.6261323577 -7.11D-03 4.24D-03 8.31D-03 2780.4 25069 25070 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 25071 25072 Symmetry fudging 25073 d= 0,ls=0.0,diis 4 -7238.6269734024 -8.41D-04 1.17D-03 5.34D-05 2782.8 25074 25075 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 25076 25077 Symmetry fudging 25078 d= 0,ls=0.0,diis 5 -7238.6269770923 -3.69D-06 6.54D-04 4.50D-05 2785.2 25079 25080 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 25081 25082 Symmetry fudging 25083 Resetting Diis 25084 d= 0,ls=0.0,diis 6 -7238.6269889240 -1.18D-05 8.64D-05 9.27D-07 2787.6 25085 25086 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 25087 25088 Symmetry fudging 25089 d= 0,ls=0.0,diis 7 -7238.6269894335 -5.09D-07 4.04D-06 9.13D-10 2789.9 25090 25091 25092 Total DFT energy = -7238.626989433499 25093 One electron energy = -9934.118456267825 25094 Coulomb energy = 2881.797098094899 25095 Exchange-Corr. energy = -186.305631260574 25096 Nuclear repulsion energy = 0.000000000000 25097 25098 Numeric. integr. density = 54.000000159474 25099 25100 Total iterative time = 16.8s 25101 25102 25103 25104 Occupations of the irreducible representations 25105 ---------------------------------------------- 25106 25107 irrep alpha beta 25108 -------- -------- -------- 25109 ag 9.0 9.0 25110 au 0.0 0.0 25111 b1g 2.0 2.0 25112 b1u 4.0 4.0 25113 b2g 2.0 2.0 25114 b2u 4.0 4.0 25115 b3g 2.0 2.0 25116 b3u 4.0 4.0 25117 25118 25119 DFT Final Molecular Orbital Analysis 25120 ------------------------------------ 25121 25122 Vector 17 Occ=2.000000D+00 E=-5.149722D+00 Symmetry=b3u 25123 MO Center= -4.1D-12, 3.1D-23, -3.6D-23, r^2= 1.9D-01 25124 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25125 ----- ------------ --------------- ----- ------------ --------------- 25126 13 1.191707 5 Xe px 10 0.731728 5 Xe px 25127 7 -0.214361 5 Xe px 25128 25129 Vector 18 Occ=2.000000D+00 E=-5.149720D+00 Symmetry=b2u 25130 MO Center= -2.7D-23, 3.6D-12, -2.8D-23, r^2= 1.9D-01 25131 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25132 ----- ------------ --------------- ----- ------------ --------------- 25133 14 1.191708 5 Xe py 11 0.731728 5 Xe py 25134 8 -0.214361 5 Xe py 25135 25136 Vector 19 Occ=2.000000D+00 E=-2.348988D+00 Symmetry=ag 25137 MO Center= -9.2D-18, 9.4D-19, -1.5D-17, r^2= 2.5D-01 25138 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25139 ----- ------------ --------------- ----- ------------ --------------- 25140 33 1.042760 5 Xe dzz 28 -0.763327 5 Xe dxx 25141 27 -0.415981 5 Xe dzz 22 0.304509 5 Xe dxx 25142 31 -0.279432 5 Xe dyy 25143 25144 Vector 20 Occ=2.000000D+00 E=-2.348988D+00 Symmetry=b2g 25145 MO Center= -2.8D-17, -1.5D-28, -2.8D-17, r^2= 2.5D-01 25146 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25147 ----- ------------ --------------- ----- ------------ --------------- 25148 30 1.869813 5 Xe dxz 24 -0.745911 5 Xe dxz 25149 25150 Vector 21 Occ=2.000000D+00 E=-2.348987D+00 Symmetry=b3g 25151 MO Center= 1.3D-28, 2.3D-17, -2.3D-17, r^2= 2.5D-01 25152 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25153 ----- ------------ --------------- ----- ------------ --------------- 25154 32 1.869813 5 Xe dyz 26 -0.745911 5 Xe dyz 25155 25156 Vector 22 Occ=2.000000D+00 E=-2.348985D+00 Symmetry=b1g 25157 MO Center= -2.4D-17, 2.3D-17, 1.3D-28, r^2= 2.5D-01 25158 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25159 ----- ------------ --------------- ----- ------------ --------------- 25160 29 1.869813 5 Xe dxy 23 -0.745911 5 Xe dxy 25161 25162 Vector 23 Occ=2.000000D+00 E=-2.348985D+00 Symmetry=ag 25163 MO Center= -1.2D-17, 1.3D-17, -1.8D-18, r^2= 2.5D-01 25164 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25165 ----- ------------ --------------- ----- ------------ --------------- 25166 31 1.042745 5 Xe dyy 28 -0.763368 5 Xe dxx 25167 25 -0.415975 5 Xe dyy 22 0.304525 5 Xe dxx 25168 33 -0.279377 5 Xe dzz 25169 25170 Vector 24 Occ=2.000000D+00 E=-6.672527D-01 Symmetry=ag 25171 MO Center= -1.5D-10, 1.5D-10, -1.6D-10, r^2= 1.2D+00 25172 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25173 ----- ------------ --------------- ----- ------------ --------------- 25174 5 0.698127 5 Xe s 4 0.662700 5 Xe s 25175 6 -0.409403 5 Xe s 3 -0.288144 5 Xe s 25176 25177 Vector 25 Occ=2.000000D+00 E=-3.045653D-01 Symmetry=b1u 25178 MO Center= -6.7D-21, 5.5D-21, 1.6D-10, r^2= 1.7D+00 25179 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25180 ----- ------------ --------------- ----- ------------ --------------- 25181 18 0.954936 5 Xe pz 15 0.562211 5 Xe pz 25182 12 0.253065 5 Xe pz 21 0.222892 5 Xe pz 25183 25184 Vector 26 Occ=2.000000D+00 E=-3.045547D-01 Symmetry=b3u 25185 MO Center= 1.5D-10, 5.2D-21, -6.5D-21, r^2= 1.7D+00 25186 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25187 ----- ------------ --------------- ----- ------------ --------------- 25188 16 0.954957 5 Xe px 13 0.562219 5 Xe px 25189 10 0.253069 5 Xe px 19 0.222868 5 Xe px 25190 25191 Vector 27 Occ=2.000000D+00 E=-3.045441D-01 Symmetry=b2u 25192 MO Center= -5.3D-21, -1.5D-10, -5.3D-21, r^2= 1.7D+00 25193 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25194 ----- ------------ --------------- ----- ------------ --------------- 25195 17 0.954979 5 Xe py 14 0.562228 5 Xe py 25196 11 0.253073 5 Xe py 20 0.222844 5 Xe py 25197 25198 Vector 28 Occ=0.000000D+00 E= 1.562814D-01 Symmetry=ag 25199 MO Center= -5.4D-09, 1.4D-09, 7.2D-10, r^2= 4.2D+00 25200 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25201 ----- ------------ --------------- ----- ------------ --------------- 25202 6 4.882118 5 Xe s 5 1.742878 5 Xe s 25203 34 -1.197510 5 Xe dxx 37 -1.197605 5 Xe dyy 25204 39 -1.197414 5 Xe dzz 4 0.741113 5 Xe s 25205 28 0.657457 5 Xe dxx 31 0.657425 5 Xe dyy 25206 33 0.657489 5 Xe dzz 3 -0.386792 5 Xe s 25207 25208 Vector 29 Occ=0.000000D+00 E= 1.918614D-01 Symmetry=b1u 25209 MO Center= -1.1D-20, 7.6D-21, -7.2D-10, r^2= 5.0D+00 25210 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25211 ----- ------------ --------------- ----- ------------ --------------- 25212 21 1.341628 5 Xe pz 18 -1.206572 5 Xe pz 25213 15 -0.482405 5 Xe pz 12 -0.205839 5 Xe pz 25214 25215 Vector 30 Occ=0.000000D+00 E= 1.918934D-01 Symmetry=b3u 25216 MO Center= 5.4D-09, -5.7D-20, 8.3D-20, r^2= 5.0D+00 25217 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25218 ----- ------------ --------------- ----- ------------ --------------- 25219 19 1.341632 5 Xe px 16 -1.206555 5 Xe px 25220 13 -0.482395 5 Xe px 10 -0.205834 5 Xe px 25221 25222 Vector 31 Occ=0.000000D+00 E= 1.919254D-01 Symmetry=b2u 25223 MO Center= 1.4D-20, -1.4D-09, 1.5D-20, r^2= 5.0D+00 25224 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25225 ----- ------------ --------------- ----- ------------ --------------- 25226 20 1.341636 5 Xe py 17 -1.206538 5 Xe py 25227 14 -0.482385 5 Xe py 11 -0.205830 5 Xe py 25228 25229 Vector 32 Occ=0.000000D+00 E= 2.682994D-01 Symmetry=ag 25230 MO Center= 1.6D-18, -2.5D-19, 3.7D-18, r^2= 1.9D+00 25231 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25232 ----- ------------ --------------- ----- ------------ --------------- 25233 39 1.013860 5 Xe dzz 34 -0.742096 5 Xe dxx 25234 33 0.340506 5 Xe dzz 37 -0.271458 5 Xe dyy 25235 28 -0.249392 5 Xe dxx 25236 25237 Vector 33 Occ=0.000000D+00 E= 2.683009D-01 Symmetry=b2g 25238 MO Center= 6.8D-18, -2.6D-28, 6.8D-18, r^2= 1.9D+00 25239 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25240 ----- ------------ --------------- ----- ------------ --------------- 25241 36 1.817860 5 Xe dxz 30 0.610694 5 Xe dxz 25242 24 -0.216461 5 Xe dxz 25243 25244 Vector 34 Occ=0.000000D+00 E= 2.683090D-01 Symmetry=b3g 25245 MO Center= 2.1D-28, -5.8D-18, 5.7D-18, r^2= 1.9D+00 25246 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25247 ----- ------------ --------------- ----- ------------ --------------- 25248 38 1.817860 5 Xe dyz 32 0.610694 5 Xe dyz 25249 26 -0.216461 5 Xe dyz 25250 25251 Vector 35 Occ=0.000000D+00 E= 2.683171D-01 Symmetry=b1g 25252 MO Center= 5.7D-18, -5.8D-18, 1.9D-28, r^2= 1.9D+00 25253 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25254 ----- ------------ --------------- ----- ------------ --------------- 25255 35 1.817860 5 Xe dxy 29 0.610694 5 Xe dxy 25256 23 -0.216461 5 Xe dxy 25257 25258 Vector 36 Occ=0.000000D+00 E= 2.683186D-01 Symmetry=ag 25259 MO Center= 2.2D-18, -3.5D-18, 4.4D-19, r^2= 1.9D+00 25260 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25261 ----- ------------ --------------- ----- ------------ --------------- 25262 37 1.013700 5 Xe dyy 34 -0.742181 5 Xe dxx 25263 31 0.340635 5 Xe dyy 39 -0.271825 5 Xe dzz 25264 28 -0.249237 5 Xe dxx 25265 25266 Vector 37 Occ=0.000000D+00 E= 1.121117D+00 Symmetry=ag 25267 MO Center= 5.2D-19, -6.2D-19, 6.2D-19, r^2= 2.8D+00 25268 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25269 ----- ------------ --------------- ----- ------------ --------------- 25270 6 5.865006 5 Xe s 34 -2.748751 5 Xe dxx 25271 37 -2.748757 5 Xe dyy 39 -2.748745 5 Xe dzz 25272 28 1.468638 5 Xe dxx 31 1.468635 5 Xe dyy 25273 33 1.468640 5 Xe dzz 5 -1.292864 5 Xe s 25274 4 1.185024 5 Xe s 2 -0.154303 5 Xe s 25275 25276 25277 center of mass 25278 -------------- 25279 x = 0.00000000 y = 0.00000000 z = 0.00000000 25280 25281 moments of inertia (a.u.) 25282 ------------------ 25283 0.000000000000 0.000000000000 0.000000000000 25284 0.000000000000 0.000000000000 0.000000000000 25285 0.000000000000 0.000000000000 0.000000000000 25286 25287 Multipole analysis of the density 25288 --------------------------------- 25289 25290 L x y z total alpha beta nuclear 25291 - - - - ----- ----- ---- ------- 25292 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 25293 25294 1 1 0 0 0.000000 0.000000 0.000000 0.000000 25295 1 0 1 0 0.000000 0.000000 0.000000 0.000000 25296 1 0 0 1 0.000000 0.000000 0.000000 0.000000 25297 25298 2 2 0 0 -20.448436 -10.224218 -10.224218 0.000000 25299 2 1 1 0 0.000000 0.000000 0.000000 0.000000 25300 2 1 0 1 0.000000 0.000000 0.000000 0.000000 25301 2 0 2 0 -20.448236 -10.224118 -10.224118 0.000000 25302 2 0 1 1 0.000000 0.000000 0.000000 0.000000 25303 2 0 0 2 -20.448636 -10.224318 -10.224318 0.000000 25304 25305 NWChem TDDFT Module 25306 ------------------- 25307 25308 25309 General Information 25310 ------------------- 25311 No. of orbitals : 78 25312 Alpha orbitals : 39 25313 Beta orbitals : 39 25314 Alpha frozen cores : 0 25315 Beta frozen cores : 0 25316 Alpha frozen virtuals : 0 25317 Beta frozen virtuals : 0 25318 Spin multiplicity : 1 25319 Number of AO functions : 39 25320 Use of symmetry is : off 25321 Symmetry adaption is : on 25322 Schwarz screening : 0.10D-07 25323 25324 XC Information 25325 -------------- 25326 HCTH Method XC Functional 25327 HCTH Exchange Functional 1.00 25328 HCTH Correlation Functional 1.00 25329 25330 TDDFT Information 25331 ----------------- 25332 Calculation type : Tamm-Dancoff TDDFT 25333 Wavefunction type : Restricted singlets & triplets 25334 No. of electrons : 54 25335 Alpha electrons : 27 25336 Beta electrons : 27 25337 No. of roots : 1 25338 Max subspacesize : 4200 25339 Max iterations : 100 25340 Target root : 1 25341 Target symmetry : none 25342 Symmetry restriction : off 25343 Algorithm : Optimal 25344 Davidson threshold : 0.10D-03 25345 25346 Memory Information 25347 ------------------ 25348 Available GA space size is 26212879 doubles 25349 Available MA space size is 26208370 doubles 25350 Length of a trial vector is 324 25351 Algorithm : Incore multiple tensor contraction 25352 Estimated peak GA usage is 4099455 doubles 25353 Estimated peak MA usage is 600 doubles 25354 25355 1 smallest eigenvalue differences (eV) 25356-------------------------------------------------------- 25357 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 25358-------------------------------------------------------- 25359 1 1 27 28 b2u -0.305 0.156 12.540 25360-------------------------------------------------------- 25361 25362 Entering Davidson iterations 25363 Restricted singlet excited states 25364 25365 Iter NTrls NConv DeltaV DeltaE Time 25366 ---- ------ ------ --------- --------- --------- 25367 1 1 0 0.20E-01 0.10+100 3.7 25368 2 2 0 0.12E-01 0.38E-03 3.7 25369 3 3 0 0.17E-03 0.11E-03 3.7 25370 4 4 1 0.20E-05 0.12E-07 3.6 25371 ---- ------ ------ --------- --------- --------- 25372 Convergence criterion met 25373 25374 Ground state ag -7238.626989433499 a.u. 25375 25376 ---------------------------------------------------------------------------- 25377 Root 1 singlet b2u 0.466503429 a.u. 12.6942 eV 25378 ---------------------------------------------------------------------------- 25379 Transition Moments X 0.00000 Y 1.01371 Z 0.00000 25380 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 25381 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 25382 Dipole Oscillator Strength 0.31959 25383 25384 Occ. 27 b2u --- Virt. 28 ag -0.99939 25385 25386 Target root = 1 25387 Target symmetry = none 25388 Ground state energy = -7238.626989433499 25389 Excitation energy = 0.466503429257 25390 Excited state energy = -7238.160486004242 25391 25392 25393 1 smallest eigenvalue differences (eV) 25394-------------------------------------------------------- 25395 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 25396-------------------------------------------------------- 25397 1 1 27 28 b2u -0.305 0.156 12.540 25398-------------------------------------------------------- 25399 25400 Entering Davidson iterations 25401 Restricted triplet excited states 25402 25403 Iter NTrls NConv DeltaV DeltaE Time 25404 ---- ------ ------ --------- --------- --------- 25405 1 1 0 0.23E-01 0.10+100 3.7 25406 2 2 0 0.24E-02 0.56E-03 3.7 25407 3 3 0 0.32E-03 0.32E-04 3.7 25408 4 4 1 0.16E-05 0.60E-07 3.7 25409 ---- ------ ------ --------- --------- --------- 25410 Convergence criterion met 25411 25412 Ground state ag -7238.626989433499 a.u. 25413 25414 ---------------------------------------------------------------------------- 25415 Root 1 triplet b2u 0.454656807 a.u. 12.3718 eV 25416 ---------------------------------------------------------------------------- 25417 Transition Moments Spin forbidden 25418 Oscillator Strength Spin forbidden 25419 25420 Occ. 27 b2u --- Virt. 28 ag 0.99851 25421 25422 Target root = 1 25423 Target symmetry = none 25424 Ground state energy = -7238.626989433499 25425 Excitation energy = 0.454656807475 25426 Excited state energy = -7238.172332626024 25427 25428 25429 Task times cpu: 48.6s wall: 48.6s 25430 25431 25432 NWChem Input Module 25433 ------------------- 25434 25435 25436 25437 NWChem DFT Module 25438 ----------------- 25439 25440 25441 25442 25443 Summary of "ao basis" -> "ao basis" (cartesian) 25444 ------------------------------------------------------------------------------ 25445 Tag Description Shells Functions and Types 25446 ---------------- ------------------------------ ------ --------------------- 25447 Xe user specified 14 39 6s5p3d 25448 25449 25450 Symmetry analysis of basis 25451 -------------------------- 25452 25453 ag 15 25454 au 0 25455 b1g 3 25456 b1u 5 25457 b2g 3 25458 b2u 5 25459 b3g 3 25460 b3u 5 25461 25462 Caching 1-el integrals 25463 25464 General Information 25465 ------------------- 25466 SCF calculation type: DFT 25467 Wavefunction type: closed shell. 25468 No. of atoms : 5 25469 No. of electrons : 54 25470 Alpha electrons : 27 25471 Beta electrons : 27 25472 Charge : 0 25473 Spin multiplicity: 1 25474 Use of symmetry is: off; symmetry adaption is: on 25475 Maximum number of iterations: 30 25476 AO basis - number of functions: 39 25477 number of shells: 14 25478 Convergence on energy requested: 1.00D-06 25479 Convergence on density requested: 1.00D-05 25480 Convergence on gradient requested: 5.00D-04 25481 25482 XC Information 25483 -------------- 25484 HCTH120 Method XC Functional 25485 HCTH120 Exchange Functional 1.000 25486 HCTH120 Correlation Functional 1.000 25487 25488 Grid Information 25489 ---------------- 25490 Grid used for XC integration: medium 25491 Radial quadrature: Mura-Knowles 25492 Angular quadrature: Lebedev. 25493 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 25494 --- ---------- --------- --------- --------- 25495 bq 0.00 0 0.0 0 25496 Xe 1.40 123 6.0 590 25497 Grid pruning is: on 25498 Number of quadrature shells: 123 25499 Spatial weights used: Erf1 25500 25501 Convergence Information 25502 ----------------------- 25503 Convergence aids based upon iterative change in 25504 total energy or number of iterations. 25505 Levelshifting, if invoked, occurs when the 25506 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 25507 DIIS, if invoked, will attempt to extrapolate 25508 using up to (NFOCK): 10 stored Fock matrices. 25509 25510 Damping( 0%) Levelshifting(0.5) DIIS 25511 --------------- ------------------- --------------- 25512 dE on: start ASAP start 25513 dE off: 2 iters 30 iters 30 iters 25514 25515 25516 Screening Tolerance Information 25517 ------------------------------- 25518 Density screening/tol_rho: 1.00D-10 25519 AO Gaussian exp screening on grid/accAOfunc: 14 25520 CD Gaussian exp screening on grid/accCDfunc: 20 25521 XC Gaussian exp screening on grid/accXCfunc: 20 25522 Schwarz screening/accCoul: 1.00D-08 25523 25524 25525 Superposition of Atomic Density Guess 25526 ------------------------------------- 25527 25528 Sum of atomic energies: -7231.25406038 25529 25530 Non-variational initial energy 25531 ------------------------------ 25532 25533 Total energy = -7231.254059 25534 1-e energy = -9930.471514 25535 2-e energy = 2699.217456 25536 HOMO = -0.458175 25537 LUMO = 0.296206 25538 25539 25540 Symmetry analysis of molecular orbitals - initial 25541 ------------------------------------------------- 25542 25543 Numbering of irreducible representations: 25544 25545 1 ag 2 au 3 b1g 4 b1u 5 b2g 25546 6 b2u 7 b3g 8 b3u 25547 25548 Orbital symmetries: 25549 25550 1 ag 2 ag 3 b1u 4 b3u 5 b2u 25551 6 ag 7 b1u 8 b3u 9 b2u 10 ag 25552 11 b2g 12 b3g 13 b1g 14 ag 15 ag 25553 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 25554 21 b3g 22 b1g 23 ag 24 ag 25 b1u 25555 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 25556 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 25557 36 ag 37 ag 25558 25559 Time after variat. SCF: 2821.7 25560 Time prior to 1st pass: 2821.7 25561 25562 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 25563 Record size in doubles = 12289 No. of grid_pts per rec = 3070 25564 Max. records in memory = 27 Max. recs in file = ********* 25565 25566 25567 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 25568 25569 Symmetry fudging 25570 25571 Memory utilization after 1st SCF pass: 25572 Heap Space remaining (MW): 12.77 12769388 25573 Stack Space remaining (MW): 13.11 13106872 25574 25575 convergence iter energy DeltaE RMS-Dens Diis-err time 25576 ---------------- ----- ----------------- --------- --------- --------- ------ 25577 d= 0,ls=0.0,diis 1 -7238.4225251696 -7.24D+03 2.66D-02 6.75D+00 2824.1 25578 25579 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 25580 25581 Symmetry fudging 25582 d= 0,ls=0.0,diis 2 -7238.4290295039 -6.50D-03 1.41D-02 2.05D-02 2826.5 25583 25584 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 25585 25586 Symmetry fudging 25587 d= 0,ls=0.0,diis 3 -7238.4335456556 -4.52D-03 4.69D-03 8.65D-03 2828.8 25588 25589 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 25590 25591 Symmetry fudging 25592 d= 0,ls=0.0,diis 4 -7238.4345461317 -1.00D-03 9.33D-04 3.60D-05 2831.2 25593 25594 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 25595 25596 Symmetry fudging 25597 d= 0,ls=0.0,diis 5 -7238.4345509402 -4.81D-06 4.73D-04 2.85D-05 2833.6 25598 25599 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 25600 25601 Symmetry fudging 25602 Resetting Diis 25603 d= 0,ls=0.0,diis 6 -7238.4345580131 -7.07D-06 4.09D-05 2.24D-07 2836.0 25604 25605 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 25606 25607 Symmetry fudging 25608 d= 0,ls=0.0,diis 7 -7238.4345581912 -1.78D-07 2.30D-06 2.95D-10 2838.3 25609 25610 25611 Total DFT energy = -7238.434558191175 25612 One electron energy = -9933.830515956579 25613 Coulomb energy = 2881.499461792028 25614 Exchange-Corr. energy = -186.103504026624 25615 Nuclear repulsion energy = 0.000000000000 25616 25617 Numeric. integr. density = 54.000000161124 25618 25619 Total iterative time = 16.6s 25620 25621 25622 25623 Occupations of the irreducible representations 25624 ---------------------------------------------- 25625 25626 irrep alpha beta 25627 -------- -------- -------- 25628 ag 9.0 9.0 25629 au 0.0 0.0 25630 b1g 2.0 2.0 25631 b1u 4.0 4.0 25632 b2g 2.0 2.0 25633 b2u 4.0 4.0 25634 b3g 2.0 2.0 25635 b3u 4.0 4.0 25636 25637 25638 DFT Final Molecular Orbital Analysis 25639 ------------------------------------ 25640 25641 Vector 17 Occ=2.000000D+00 E=-5.154643D+00 Symmetry=b3u 25642 MO Center= -3.8D-10, 1.9D-19, -2.3D-19, r^2= 1.9D-01 25643 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25644 ----- ------------ --------------- ----- ------------ --------------- 25645 13 1.191575 5 Xe px 10 0.731724 5 Xe px 25646 7 -0.214372 5 Xe px 25647 25648 Vector 18 Occ=2.000000D+00 E=-5.154641D+00 Symmetry=b2u 25649 MO Center= -1.7D-19, 3.3D-10, -1.7D-19, r^2= 1.9D-01 25650 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25651 ----- ------------ --------------- ----- ------------ --------------- 25652 14 1.191575 5 Xe py 11 0.731724 5 Xe py 25653 8 -0.214372 5 Xe py 25654 25655 Vector 19 Occ=2.000000D+00 E=-2.354425D+00 Symmetry=ag 25656 MO Center= -7.1D-25, 2.1D-25, 9.3D-25, r^2= 2.5D-01 25657 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25658 ----- ------------ --------------- ----- ------------ --------------- 25659 33 1.042732 5 Xe dzz 28 -0.763325 5 Xe dxx 25660 27 -0.416022 5 Xe dzz 22 0.304546 5 Xe dxx 25661 31 -0.279407 5 Xe dyy 25662 25663 Vector 20 Occ=2.000000D+00 E=-2.354425D+00 Symmetry=b2g 25664 MO Center= -1.4D-20, -1.4D-30, -1.4D-20, r^2= 2.5D-01 25665 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25666 ----- ------------ --------------- ----- ------------ --------------- 25667 30 1.869772 5 Xe dxz 24 -0.745988 5 Xe dxz 25668 25669 Vector 21 Occ=2.000000D+00 E=-2.354423D+00 Symmetry=b3g 25670 MO Center= 1.6D-30, 1.2D-20, -1.0D-20, r^2= 2.5D-01 25671 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25672 ----- ------------ --------------- ----- ------------ --------------- 25673 32 1.869772 5 Xe dyz 26 -0.745988 5 Xe dyz 25674 25675 Vector 22 Occ=2.000000D+00 E=-2.354422D+00 Symmetry=b1g 25676 MO Center= -1.0D-20, 1.2D-20, 1.5D-30, r^2= 2.5D-01 25677 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25678 ----- ------------ --------------- ----- ------------ --------------- 25679 29 1.869772 5 Xe dxy 23 -0.745988 5 Xe dxy 25680 25681 Vector 23 Occ=2.000000D+00 E=-2.354422D+00 Symmetry=ag 25682 MO Center= 3.7D-25, 4.6D-25, 1.3D-25, r^2= 2.5D-01 25683 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25684 ----- ------------ --------------- ----- ------------ --------------- 25685 31 1.042727 5 Xe dyy 28 -0.763338 5 Xe dxx 25686 25 -0.416020 5 Xe dyy 22 0.304551 5 Xe dxx 25687 33 -0.279390 5 Xe dzz 25688 25689 Vector 24 Occ=2.000000D+00 E=-6.714366D-01 Symmetry=ag 25690 MO Center= -1.2D-10, 1.1D-10, -1.2D-10, r^2= 1.2D+00 25691 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25692 ----- ------------ --------------- ----- ------------ --------------- 25693 5 0.699855 5 Xe s 4 0.663776 5 Xe s 25694 6 -0.422375 5 Xe s 3 -0.288747 5 Xe s 25695 25696 Vector 25 Occ=2.000000D+00 E=-3.081337D-01 Symmetry=b1u 25697 MO Center= 5.4D-20, -5.6D-20, 1.1D-10, r^2= 1.7D+00 25698 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25699 ----- ------------ --------------- ----- ------------ --------------- 25700 18 0.950446 5 Xe pz 15 0.560581 5 Xe pz 25701 12 0.252415 5 Xe pz 21 0.227876 5 Xe pz 25702 25703 Vector 26 Occ=2.000000D+00 E=-3.081230D-01 Symmetry=b3u 25704 MO Center= 1.0D-10, -5.3D-20, 5.0D-20, r^2= 1.7D+00 25705 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25706 ----- ------------ --------------- ----- ------------ --------------- 25707 16 0.950468 5 Xe px 13 0.560590 5 Xe px 25708 10 0.252419 5 Xe px 19 0.227852 5 Xe px 25709 25710 Vector 27 Occ=2.000000D+00 E=-3.081124D-01 Symmetry=b2u 25711 MO Center= 5.9D-20, -1.0D-10, 5.7D-20, r^2= 1.7D+00 25712 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25713 ----- ------------ --------------- ----- ------------ --------------- 25714 17 0.950490 5 Xe py 14 0.560599 5 Xe py 25715 11 0.252422 5 Xe py 20 0.227828 5 Xe py 25716 25717 Vector 28 Occ=0.000000D+00 E= 1.451056D-01 Symmetry=ag 25718 MO Center= -3.1D-09, 1.5D-09, -1.5D-11, r^2= 4.2D+00 25719 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25720 ----- ------------ --------------- ----- ------------ --------------- 25721 6 4.911516 5 Xe s 5 1.732392 5 Xe s 25722 34 -1.211804 5 Xe dxx 37 -1.211890 5 Xe dyy 25723 39 -1.211717 5 Xe dzz 4 0.757914 5 Xe s 25724 28 0.670360 5 Xe dxx 31 0.670331 5 Xe dyy 25725 33 0.670389 5 Xe dzz 3 -0.386932 5 Xe s 25726 25727 Vector 29 Occ=0.000000D+00 E= 1.800921D-01 Symmetry=b1u 25728 MO Center= 1.5D-20, -1.5D-20, 2.4D-11, r^2= 5.0D+00 25729 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25730 ----- ------------ --------------- ----- ------------ --------------- 25731 21 1.340791 5 Xe pz 18 -1.210114 5 Xe pz 25732 15 -0.484619 5 Xe pz 12 -0.206868 5 Xe pz 25733 25734 Vector 30 Occ=0.000000D+00 E= 1.801239D-01 Symmetry=b3u 25735 MO Center= 3.2D-09, -4.9D-20, 5.9D-20, r^2= 5.0D+00 25736 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25737 ----- ------------ --------------- ----- ------------ --------------- 25738 19 1.340795 5 Xe px 16 -1.210097 5 Xe px 25739 13 -0.484608 5 Xe px 10 -0.206863 5 Xe px 25740 25741 Vector 31 Occ=0.000000D+00 E= 1.801558D-01 Symmetry=b2u 25742 MO Center= 3.5D-20, -1.6D-09, 3.5D-20, r^2= 5.0D+00 25743 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25744 ----- ------------ --------------- ----- ------------ --------------- 25745 20 1.340799 5 Xe py 17 -1.210080 5 Xe py 25746 14 -0.484598 5 Xe py 11 -0.206858 5 Xe py 25747 25748 Vector 32 Occ=0.000000D+00 E= 2.665571D-01 Symmetry=ag 25749 MO Center= -1.6D-25, 4.4D-26, 6.0D-28, r^2= 1.9D+00 25750 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25751 ----- ------------ --------------- ----- ------------ --------------- 25752 39 1.013860 5 Xe dzz 34 -0.742081 5 Xe dxx 25753 33 0.340578 5 Xe dzz 37 -0.271494 5 Xe dyy 25754 28 -0.249430 5 Xe dxx 25755 25756 Vector 33 Occ=0.000000D+00 E= 2.665586D-01 Symmetry=b2g 25757 MO Center= 1.4D-35, 1.8D-36, -2.0D-34, r^2= 1.9D+00 25758 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25759 ----- ------------ --------------- ----- ------------ --------------- 25760 36 1.817859 5 Xe dxz 30 0.610813 5 Xe dxz 25761 24 -0.216531 5 Xe dxz 25762 25763 Vector 34 Occ=0.000000D+00 E= 2.665667D-01 Symmetry=b3g 25764 MO Center= 1.3D-36, -4.1D-36, -1.2D-34, r^2= 1.9D+00 25765 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25766 ----- ------------ --------------- ----- ------------ --------------- 25767 38 1.817859 5 Xe dyz 32 0.610813 5 Xe dyz 25768 26 -0.216531 5 Xe dyz 25769 25770 Vector 35 Occ=0.000000D+00 E= 2.665748D-01 Symmetry=b1g 25771 MO Center= -5.9D-35, 1.9D-34, -1.3D-36, r^2= 1.9D+00 25772 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25773 ----- ------------ --------------- ----- ------------ --------------- 25774 35 1.817859 5 Xe dxy 29 0.610813 5 Xe dxy 25775 23 -0.216531 5 Xe dxy 25776 25777 Vector 36 Occ=0.000000D+00 E= 2.665763D-01 Symmetry=ag 25778 MO Center= -1.4D-25, -1.9D-26, -3.4D-27, r^2= 1.9D+00 25779 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25780 ----- ------------ --------------- ----- ------------ --------------- 25781 37 1.013698 5 Xe dyy 34 -0.742195 5 Xe dxx 25782 31 0.340695 5 Xe dyy 39 -0.271789 5 Xe dzz 25783 28 -0.249296 5 Xe dxx 25784 25785 Vector 37 Occ=0.000000D+00 E= 1.111253D+00 Symmetry=ag 25786 MO Center= 8.2D-24, -1.4D-24, 5.1D-25, r^2= 2.8D+00 25787 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25788 ----- ------------ --------------- ----- ------------ --------------- 25789 6 5.844944 5 Xe s 34 -2.745394 5 Xe dxx 25790 37 -2.745400 5 Xe dyy 39 -2.745388 5 Xe dzz 25791 28 1.472825 5 Xe dxx 31 1.472823 5 Xe dyy 25792 33 1.472827 5 Xe dzz 5 -1.304287 5 Xe s 25793 4 1.196089 5 Xe s 2 -0.153872 5 Xe s 25794 25795 25796 center of mass 25797 -------------- 25798 x = 0.00000000 y = 0.00000000 z = 0.00000000 25799 25800 moments of inertia (a.u.) 25801 ------------------ 25802 0.000000000000 0.000000000000 0.000000000000 25803 0.000000000000 0.000000000000 0.000000000000 25804 0.000000000000 0.000000000000 0.000000000000 25805 25806 Multipole analysis of the density 25807 --------------------------------- 25808 25809 L x y z total alpha beta nuclear 25810 - - - - ----- ----- ---- ------- 25811 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 25812 25813 1 1 0 0 0.000000 0.000000 0.000000 0.000000 25814 1 0 1 0 0.000000 0.000000 0.000000 0.000000 25815 1 0 0 1 0.000000 0.000000 0.000000 0.000000 25816 25817 2 2 0 0 -20.518538 -10.259269 -10.259269 0.000000 25818 2 1 1 0 0.000000 0.000000 0.000000 0.000000 25819 2 1 0 1 0.000000 0.000000 0.000000 0.000000 25820 2 0 2 0 -20.518335 -10.259167 -10.259167 0.000000 25821 2 0 1 1 0.000000 0.000000 0.000000 0.000000 25822 2 0 0 2 -20.518741 -10.259370 -10.259370 0.000000 25823 25824 NWChem TDDFT Module 25825 ------------------- 25826 25827 25828 General Information 25829 ------------------- 25830 No. of orbitals : 78 25831 Alpha orbitals : 39 25832 Beta orbitals : 39 25833 Alpha frozen cores : 0 25834 Beta frozen cores : 0 25835 Alpha frozen virtuals : 0 25836 Beta frozen virtuals : 0 25837 Spin multiplicity : 1 25838 Number of AO functions : 39 25839 Use of symmetry is : off 25840 Symmetry adaption is : on 25841 Schwarz screening : 0.10D-07 25842 25843 XC Information 25844 -------------- 25845 HCTH120 Method XC Functional 25846 HCTH120 Exchange Functional 1.00 25847 HCTH120 Correlation Functional 1.00 25848 25849 TDDFT Information 25850 ----------------- 25851 Calculation type : Tamm-Dancoff TDDFT 25852 Wavefunction type : Restricted singlets & triplets 25853 No. of electrons : 54 25854 Alpha electrons : 27 25855 Beta electrons : 27 25856 No. of roots : 1 25857 Max subspacesize : 4200 25858 Max iterations : 100 25859 Target root : 1 25860 Target symmetry : none 25861 Symmetry restriction : off 25862 Algorithm : Optimal 25863 Davidson threshold : 0.10D-03 25864 25865 Memory Information 25866 ------------------ 25867 Available GA space size is 26212879 doubles 25868 Available MA space size is 26208370 doubles 25869 Length of a trial vector is 324 25870 Algorithm : Incore multiple tensor contraction 25871 Estimated peak GA usage is 4099455 doubles 25872 Estimated peak MA usage is 600 doubles 25873 25874 1 smallest eigenvalue differences (eV) 25875-------------------------------------------------------- 25876 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 25877-------------------------------------------------------- 25878 1 1 27 28 b2u -0.308 0.145 12.333 25879-------------------------------------------------------- 25880 25881 Entering Davidson iterations 25882 Restricted singlet excited states 25883 25884 Iter NTrls NConv DeltaV DeltaE Time 25885 ---- ------ ------ --------- --------- --------- 25886 1 1 0 0.20E-01 0.10+100 3.7 25887 2 2 0 0.12E-01 0.47E-03 3.5 25888 3 3 0 0.12E-03 0.13E-03 3.5 25889 4 4 1 0.14E-05 0.36E-08 3.5 25890 ---- ------ ------ --------- --------- --------- 25891 Convergence criterion met 25892 25893 Ground state ag -7238.434558191175 a.u. 25894 25895 ---------------------------------------------------------------------------- 25896 Root 1 singlet b2u 0.462358485 a.u. 12.5814 eV 25897 ---------------------------------------------------------------------------- 25898 Transition Moments X 0.00000 Y -1.01473 Z 0.00000 25899 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 25900 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 25901 Dipole Oscillator Strength 0.31739 25902 25903 Occ. 27 b2u --- Virt. 28 ag 0.99921 25904 25905 Target root = 1 25906 Target symmetry = none 25907 Ground state energy = -7238.434558191175 25908 Excitation energy = 0.462358484654 25909 Excited state energy = -7237.972199706521 25910 25911 25912 1 smallest eigenvalue differences (eV) 25913-------------------------------------------------------- 25914 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 25915-------------------------------------------------------- 25916 1 1 27 28 b2u -0.308 0.145 12.333 25917-------------------------------------------------------- 25918 25919 Entering Davidson iterations 25920 Restricted triplet excited states 25921 25922 Iter NTrls NConv DeltaV DeltaE Time 25923 ---- ------ ------ --------- --------- --------- 25924 1 1 0 0.27E-01 0.10+100 3.5 25925 2 2 0 0.13E-02 0.62E-03 3.5 25926 3 3 0 0.50E-03 0.15E-04 3.5 25927 4 4 1 0.32E-05 0.43E-06 3.6 25928 ---- ------ ------ --------- --------- --------- 25929 Convergence criterion met 25930 25931 Ground state ag -7238.434558191175 a.u. 25932 25933 ---------------------------------------------------------------------------- 25934 Root 1 triplet b2u 0.453643805 a.u. 12.3443 eV 25935 ---------------------------------------------------------------------------- 25936 Transition Moments Spin forbidden 25937 Oscillator Strength Spin forbidden 25938 25939 Occ. 27 b2u --- Virt. 28 ag -0.99931 25940 25941 Target root = 1 25942 Target symmetry = none 25943 Ground state energy = -7238.434558191175 25944 Excitation energy = 0.453643804850 25945 Excited state energy = -7237.980914386325 25946 25947 25948 Task times cpu: 47.1s wall: 47.2s 25949 25950 25951 NWChem Input Module 25952 ------------------- 25953 25954 25955 25956 NWChem DFT Module 25957 ----------------- 25958 25959 25960 25961 25962 Summary of "ao basis" -> "ao basis" (cartesian) 25963 ------------------------------------------------------------------------------ 25964 Tag Description Shells Functions and Types 25965 ---------------- ------------------------------ ------ --------------------- 25966 Xe user specified 14 39 6s5p3d 25967 25968 25969 Symmetry analysis of basis 25970 -------------------------- 25971 25972 ag 15 25973 au 0 25974 b1g 3 25975 b1u 5 25976 b2g 3 25977 b2u 5 25978 b3g 3 25979 b3u 5 25980 25981 Caching 1-el integrals 25982 25983 General Information 25984 ------------------- 25985 SCF calculation type: DFT 25986 Wavefunction type: closed shell. 25987 No. of atoms : 5 25988 No. of electrons : 54 25989 Alpha electrons : 27 25990 Beta electrons : 27 25991 Charge : 0 25992 Spin multiplicity: 1 25993 Use of symmetry is: off; symmetry adaption is: on 25994 Maximum number of iterations: 30 25995 AO basis - number of functions: 39 25996 number of shells: 14 25997 Convergence on energy requested: 1.00D-06 25998 Convergence on density requested: 1.00D-05 25999 Convergence on gradient requested: 5.00D-04 26000 26001 XC Information 26002 -------------- 26003 HCTH147 Method XC Functional 26004 HCTH147 Exchange Functional 1.000 26005 HCTH147 Correlation Functional 1.000 26006 26007 Grid Information 26008 ---------------- 26009 Grid used for XC integration: medium 26010 Radial quadrature: Mura-Knowles 26011 Angular quadrature: Lebedev. 26012 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 26013 --- ---------- --------- --------- --------- 26014 bq 0.00 0 0.0 0 26015 Xe 1.40 123 6.0 590 26016 Grid pruning is: on 26017 Number of quadrature shells: 123 26018 Spatial weights used: Erf1 26019 26020 Convergence Information 26021 ----------------------- 26022 Convergence aids based upon iterative change in 26023 total energy or number of iterations. 26024 Levelshifting, if invoked, occurs when the 26025 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 26026 DIIS, if invoked, will attempt to extrapolate 26027 using up to (NFOCK): 10 stored Fock matrices. 26028 26029 Damping( 0%) Levelshifting(0.5) DIIS 26030 --------------- ------------------- --------------- 26031 dE on: start ASAP start 26032 dE off: 2 iters 30 iters 30 iters 26033 26034 26035 Screening Tolerance Information 26036 ------------------------------- 26037 Density screening/tol_rho: 1.00D-10 26038 AO Gaussian exp screening on grid/accAOfunc: 14 26039 CD Gaussian exp screening on grid/accCDfunc: 20 26040 XC Gaussian exp screening on grid/accXCfunc: 20 26041 Schwarz screening/accCoul: 1.00D-08 26042 26043 26044 Superposition of Atomic Density Guess 26045 ------------------------------------- 26046 26047 Sum of atomic energies: -7231.25406038 26048 26049 Non-variational initial energy 26050 ------------------------------ 26051 26052 Total energy = -7231.254059 26053 1-e energy = -9930.471514 26054 2-e energy = 2699.217456 26055 HOMO = -0.458175 26056 LUMO = 0.296206 26057 26058 26059 Symmetry analysis of molecular orbitals - initial 26060 ------------------------------------------------- 26061 26062 Numbering of irreducible representations: 26063 26064 1 ag 2 au 3 b1g 4 b1u 5 b2g 26065 6 b2u 7 b3g 8 b3u 26066 26067 Orbital symmetries: 26068 26069 1 ag 2 ag 3 b1u 4 b3u 5 b2u 26070 6 ag 7 b1u 8 b3u 9 b2u 10 ag 26071 11 b2g 12 b3g 13 b1g 14 ag 15 ag 26072 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 26073 21 b3g 22 b1g 23 ag 24 ag 25 b1u 26074 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 26075 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 26076 36 ag 37 ag 26077 26078 Time after variat. SCF: 2868.8 26079 Time prior to 1st pass: 2868.8 26080 26081 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 26082 Record size in doubles = 12289 No. of grid_pts per rec = 3070 26083 Max. records in memory = 27 Max. recs in file = ********* 26084 26085 26086 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 26087 26088 Symmetry fudging 26089 26090 Memory utilization after 1st SCF pass: 26091 Heap Space remaining (MW): 12.77 12769388 26092 Stack Space remaining (MW): 13.11 13106872 26093 26094 convergence iter energy DeltaE RMS-Dens Diis-err time 26095 ---------------- ----- ----------------- --------- --------- --------- ------ 26096 d= 0,ls=0.0,diis 1 -7238.1335480038 -7.24D+03 2.70D-02 6.90D+00 2871.3 26097 26098 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 26099 26100 Symmetry fudging 26101 d= 0,ls=0.0,diis 2 -7238.1402234590 -6.68D-03 1.42D-02 2.11D-02 2873.5 26102 26103 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 26104 26105 Symmetry fudging 26106 d= 0,ls=0.0,diis 3 -7238.1454727875 -5.25D-03 4.56D-03 8.57D-03 2875.8 26107 26108 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 26109 26110 Symmetry fudging 26111 d= 0,ls=0.0,diis 4 -7238.1464280035 -9.55D-04 9.93D-04 4.03D-05 2878.1 26112 26113 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 26114 26115 Symmetry fudging 26116 d= 0,ls=0.0,diis 5 -7238.1464326283 -4.62D-06 5.19D-04 3.22D-05 2880.4 26117 26118 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 26119 26120 Symmetry fudging 26121 Resetting Diis 26122 d= 0,ls=0.0,diis 6 -7238.1464407663 -8.14D-06 5.27D-05 3.62D-07 2882.6 26123 26124 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 26125 26126 Symmetry fudging 26127 d= 0,ls=0.0,diis 7 -7238.1464410162 -2.50D-07 2.66D-06 3.94D-10 2884.9 26128 26129 26130 Total DFT energy = -7238.146441016233 26131 One electron energy = -9933.896387572473 26132 Coulomb energy = 2881.566566740020 26133 Exchange-Corr. energy = -185.816620183781 26134 Nuclear repulsion energy = 0.000000000000 26135 26136 Numeric. integr. density = 54.000000160592 26137 26138 Total iterative time = 16.1s 26139 26140 26141 26142 Occupations of the irreducible representations 26143 ---------------------------------------------- 26144 26145 irrep alpha beta 26146 -------- -------- -------- 26147 ag 9.0 9.0 26148 au 0.0 0.0 26149 b1g 2.0 2.0 26150 b1u 4.0 4.0 26151 b2g 2.0 2.0 26152 b2u 4.0 4.0 26153 b3g 2.0 2.0 26154 b3u 4.0 4.0 26155 26156 26157 DFT Final Molecular Orbital Analysis 26158 ------------------------------------ 26159 26160 Vector 17 Occ=2.000000D+00 E=-5.153709D+00 Symmetry=b3u 26161 MO Center= 2.1D-13, 7.8D-24, -9.1D-24, r^2= 1.9D-01 26162 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26163 ----- ------------ --------------- ----- ------------ --------------- 26164 13 1.191515 5 Xe px 10 0.731730 5 Xe px 26165 7 -0.214389 5 Xe px 26166 26167 Vector 18 Occ=2.000000D+00 E=-5.153707D+00 Symmetry=b2u 26168 MO Center= -7.1D-24, -1.9D-13, -7.6D-24, r^2= 1.9D-01 26169 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26170 ----- ------------ --------------- ----- ------------ --------------- 26171 14 1.191515 5 Xe py 11 0.731730 5 Xe py 26172 8 -0.214389 5 Xe py 26173 26174 Vector 19 Occ=2.000000D+00 E=-2.353461D+00 Symmetry=ag 26175 MO Center= -3.9D-28, 1.5D-28, 9.0D-28, r^2= 2.5D-01 26176 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26177 ----- ------------ --------------- ----- ------------ --------------- 26178 33 1.042690 5 Xe dzz 28 -0.763288 5 Xe dxx 26179 27 -0.416049 5 Xe dzz 22 0.304564 5 Xe dxx 26180 31 -0.279401 5 Xe dyy 26181 26182 Vector 20 Occ=2.000000D+00 E=-2.353460D+00 Symmetry=b2g 26183 MO Center= -1.3D-23, -5.8D-36, -1.1D-23, r^2= 2.5D-01 26184 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26185 ----- ------------ --------------- ----- ------------ --------------- 26186 30 1.869694 5 Xe dxz 24 -0.746037 5 Xe dxz 26187 26188 Vector 21 Occ=2.000000D+00 E=-2.353459D+00 Symmetry=b3g 26189 MO Center= 5.2D-36, 1.1D-23, -1.0D-23, r^2= 2.5D-01 26190 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26191 ----- ------------ --------------- ----- ------------ --------------- 26192 32 1.869694 5 Xe dyz 26 -0.746037 5 Xe dyz 26193 26194 Vector 22 Occ=2.000000D+00 E=-2.353458D+00 Symmetry=b1g 26195 MO Center= -9.6D-24, 9.8D-24, 4.8D-36, r^2= 2.5D-01 26196 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26197 ----- ------------ --------------- ----- ------------ --------------- 26198 29 1.869694 5 Xe dxy 23 -0.746037 5 Xe dxy 26199 26200 Vector 23 Occ=2.000000D+00 E=-2.353457D+00 Symmetry=ag 26201 MO Center= 4.8D-28, 5.1D-28, 2.4D-28, r^2= 2.5D-01 26202 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26203 ----- ------------ --------------- ----- ------------ --------------- 26204 31 1.042682 5 Xe dyy 28 -0.763310 5 Xe dxx 26205 25 -0.416046 5 Xe dyy 22 0.304573 5 Xe dxx 26206 33 -0.279373 5 Xe dzz 26207 26208 Vector 24 Occ=2.000000D+00 E=-6.718305D-01 Symmetry=ag 26209 MO Center= -1.0D-10, 1.0D-10, -1.1D-10, r^2= 1.2D+00 26210 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26211 ----- ------------ --------------- ----- ------------ --------------- 26212 5 0.699384 5 Xe s 4 0.663910 5 Xe s 26213 6 -0.418830 5 Xe s 3 -0.288883 5 Xe s 26214 26215 Vector 25 Occ=2.000000D+00 E=-3.085684D-01 Symmetry=b1u 26216 MO Center= -3.5D-21, 2.9D-21, 1.0D-10, r^2= 1.7D+00 26217 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26218 ----- ------------ --------------- ----- ------------ --------------- 26219 18 0.951965 5 Xe pz 15 0.561265 5 Xe pz 26220 12 0.252728 5 Xe pz 21 0.226193 5 Xe pz 26221 26222 Vector 26 Occ=2.000000D+00 E=-3.085578D-01 Symmetry=b3u 26223 MO Center= 1.0D-10, 2.7D-21, -3.3D-21, r^2= 1.7D+00 26224 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26225 ----- ------------ --------------- ----- ------------ --------------- 26226 16 0.951986 5 Xe px 13 0.561274 5 Xe px 26227 10 0.252732 5 Xe px 19 0.226169 5 Xe px 26228 26229 Vector 27 Occ=2.000000D+00 E=-3.085471D-01 Symmetry=b2u 26230 MO Center= -2.8D-21, -1.0D-10, -2.8D-21, r^2= 1.7D+00 26231 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26232 ----- ------------ --------------- ----- ------------ --------------- 26233 17 0.952008 5 Xe py 14 0.561282 5 Xe py 26234 11 0.252735 5 Xe py 20 0.226144 5 Xe py 26235 26236 Vector 28 Occ=0.000000D+00 E= 1.474807D-01 Symmetry=ag 26237 MO Center= -3.7D-09, 1.4D-09, 2.5D-10, r^2= 4.2D+00 26238 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26239 ----- ------------ --------------- ----- ------------ --------------- 26240 6 4.896719 5 Xe s 5 1.737142 5 Xe s 26241 34 -1.204659 5 Xe dxx 37 -1.204749 5 Xe dyy 26242 39 -1.204569 5 Xe dzz 4 0.750847 5 Xe s 26243 28 0.664559 5 Xe dxx 31 0.664529 5 Xe dyy 26244 33 0.664589 5 Xe dzz 3 -0.387070 5 Xe s 26245 26246 Vector 29 Occ=0.000000D+00 E= 1.826488D-01 Symmetry=b1u 26247 MO Center= -3.0D-21, 2.2D-21, -2.5D-10, r^2= 5.0D+00 26248 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26249 ----- ------------ --------------- ----- ------------ --------------- 26250 21 1.341076 5 Xe pz 18 -1.208921 5 Xe pz 26251 15 -0.483970 5 Xe pz 12 -0.206590 5 Xe pz 26252 26253 Vector 30 Occ=0.000000D+00 E= 1.826807D-01 Symmetry=b3u 26254 MO Center= 3.7D-09, -3.2D-20, 4.4D-20, r^2= 5.0D+00 26255 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26256 ----- ------------ --------------- ----- ------------ --------------- 26257 19 1.341080 5 Xe px 16 -1.208903 5 Xe px 26258 13 -0.483960 5 Xe px 10 -0.206585 5 Xe px 26259 26260 Vector 31 Occ=0.000000D+00 E= 1.827126D-01 Symmetry=b2u 26261 MO Center= 1.2D-20, -1.4D-09, 1.2D-20, r^2= 5.0D+00 26262 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26263 ----- ------------ --------------- ----- ------------ --------------- 26264 20 1.341084 5 Xe py 17 -1.208886 5 Xe py 26265 14 -0.483950 5 Xe py 11 -0.206580 5 Xe py 26266 26267 Vector 32 Occ=0.000000D+00 E= 2.654735D-01 Symmetry=ag 26268 MO Center= -5.1D-26, 1.5D-26, -1.7D-28, r^2= 1.9D+00 26269 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26270 ----- ------------ --------------- ----- ------------ --------------- 26271 39 1.013860 5 Xe dzz 34 -0.742084 5 Xe dxx 26272 33 0.340706 5 Xe dzz 37 -0.271483 5 Xe dyy 26273 28 -0.249529 5 Xe dxx 26274 26275 Vector 33 Occ=0.000000D+00 E= 2.654750D-01 Symmetry=b2g 26276 MO Center= -2.0D-35, -1.4D-36, -1.9D-34, r^2= 1.9D+00 26277 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26278 ----- ------------ --------------- ----- ------------ --------------- 26279 36 1.817858 5 Xe dxz 30 0.611046 5 Xe dxz 26280 24 -0.216642 5 Xe dxz 26281 26282 Vector 34 Occ=0.000000D+00 E= 2.654831D-01 Symmetry=b3g 26283 MO Center= -1.0D-36, 1.3D-35, -3.3D-35, r^2= 1.9D+00 26284 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26285 ----- ------------ --------------- ----- ------------ --------------- 26286 38 1.817858 5 Xe dyz 32 0.611046 5 Xe dyz 26287 26 -0.216642 5 Xe dyz 26288 26289 Vector 35 Occ=0.000000D+00 E= 2.654912D-01 Symmetry=b1g 26290 MO Center= -4.6D-35, 1.2D-34, -1.0D-36, r^2= 1.9D+00 26291 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26292 ----- ------------ --------------- ----- ------------ --------------- 26293 35 1.817858 5 Xe dxy 29 0.611045 5 Xe dxy 26294 23 -0.216642 5 Xe dxy 26295 26296 Vector 36 Occ=0.000000D+00 E= 2.654927D-01 Symmetry=ag 26297 MO Center= 9.0D-28, -9.4D-26, 1.5D-26, r^2= 1.9D+00 26298 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26299 ----- ------------ --------------- ----- ------------ --------------- 26300 37 1.013697 5 Xe dyy 34 -0.742190 5 Xe dxx 26301 31 0.340827 5 Xe dyy 39 -0.271799 5 Xe dzz 26302 28 -0.249388 5 Xe dxx 26303 26304 Vector 37 Occ=0.000000D+00 E= 1.111569D+00 Symmetry=ag 26305 MO Center= 5.8D-24, -9.3D-25, 2.6D-25, r^2= 2.8D+00 26306 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26307 ----- ------------ --------------- ----- ------------ --------------- 26308 6 5.856883 5 Xe s 34 -2.748323 5 Xe dxx 26309 37 -2.748329 5 Xe dyy 39 -2.748317 5 Xe dzz 26310 28 1.474693 5 Xe dxx 31 1.474691 5 Xe dyy 26311 33 1.474695 5 Xe dzz 5 -1.300861 5 Xe s 26312 4 1.197989 5 Xe s 2 -0.153931 5 Xe s 26313 26314 26315 center of mass 26316 -------------- 26317 x = 0.00000000 y = 0.00000000 z = 0.00000000 26318 26319 moments of inertia (a.u.) 26320 ------------------ 26321 0.000000000000 0.000000000000 0.000000000000 26322 0.000000000000 0.000000000000 0.000000000000 26323 0.000000000000 0.000000000000 0.000000000000 26324 26325 Multipole analysis of the density 26326 --------------------------------- 26327 26328 L x y z total alpha beta nuclear 26329 - - - - ----- ----- ---- ------- 26330 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 26331 26332 1 1 0 0 0.000000 0.000000 0.000000 0.000000 26333 1 0 1 0 0.000000 0.000000 0.000000 0.000000 26334 1 0 0 1 0.000000 0.000000 0.000000 0.000000 26335 26336 2 2 0 0 -20.494900 -10.247450 -10.247450 0.000000 26337 2 1 1 0 0.000000 0.000000 0.000000 0.000000 26338 2 1 0 1 0.000000 0.000000 0.000000 0.000000 26339 2 0 2 0 -20.494698 -10.247349 -10.247349 0.000000 26340 2 0 1 1 0.000000 0.000000 0.000000 0.000000 26341 2 0 0 2 -20.495102 -10.247551 -10.247551 0.000000 26342 26343 NWChem TDDFT Module 26344 ------------------- 26345 26346 26347 General Information 26348 ------------------- 26349 No. of orbitals : 78 26350 Alpha orbitals : 39 26351 Beta orbitals : 39 26352 Alpha frozen cores : 0 26353 Beta frozen cores : 0 26354 Alpha frozen virtuals : 0 26355 Beta frozen virtuals : 0 26356 Spin multiplicity : 1 26357 Number of AO functions : 39 26358 Use of symmetry is : off 26359 Symmetry adaption is : on 26360 Schwarz screening : 0.10D-07 26361 26362 XC Information 26363 -------------- 26364 HCTH147 Method XC Functional 26365 HCTH147 Exchange Functional 1.00 26366 HCTH147 Correlation Functional 1.00 26367 26368 TDDFT Information 26369 ----------------- 26370 Calculation type : Tamm-Dancoff TDDFT 26371 Wavefunction type : Restricted singlets & triplets 26372 No. of electrons : 54 26373 Alpha electrons : 27 26374 Beta electrons : 27 26375 No. of roots : 1 26376 Max subspacesize : 4200 26377 Max iterations : 100 26378 Target root : 1 26379 Target symmetry : none 26380 Symmetry restriction : off 26381 Algorithm : Optimal 26382 Davidson threshold : 0.10D-03 26383 26384 Memory Information 26385 ------------------ 26386 Available GA space size is 26212879 doubles 26387 Available MA space size is 26208370 doubles 26388 Length of a trial vector is 324 26389 Algorithm : Incore multiple tensor contraction 26390 Estimated peak GA usage is 4099455 doubles 26391 Estimated peak MA usage is 600 doubles 26392 26393 1 smallest eigenvalue differences (eV) 26394-------------------------------------------------------- 26395 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 26396-------------------------------------------------------- 26397 1 1 27 28 b2u -0.309 0.147 12.409 26398-------------------------------------------------------- 26399 26400 Entering Davidson iterations 26401 Restricted singlet excited states 26402 26403 Iter NTrls NConv DeltaV DeltaE Time 26404 ---- ------ ------ --------- --------- --------- 26405 1 1 0 0.20E-01 0.10+100 3.5 26406 2 2 0 0.12E-01 0.43E-03 3.5 26407 3 3 0 0.12E-03 0.12E-03 3.5 26408 4 4 1 0.14E-05 0.44E-08 3.5 26409 ---- ------ ------ --------- --------- --------- 26410 Convergence criterion met 26411 26412 Ground state ag -7238.146441016233 a.u. 26413 26414 ---------------------------------------------------------------------------- 26415 Root 1 singlet b2u 0.463915768 a.u. 12.6238 eV 26416 ---------------------------------------------------------------------------- 26417 Transition Moments X 0.00000 Y -1.01584 Z 0.00000 26418 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 26419 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 26420 Dipole Oscillator Strength 0.31915 26421 26422 Occ. 27 b2u --- Virt. 28 ag 0.99929 26423 26424 Target root = 1 26425 Target symmetry = none 26426 Ground state energy = -7238.146441016233 26427 Excitation energy = 0.463915768215 26428 Excited state energy = -7237.682525248018 26429 26430 26431 1 smallest eigenvalue differences (eV) 26432-------------------------------------------------------- 26433 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 26434-------------------------------------------------------- 26435 1 1 27 28 b2u -0.309 0.147 12.409 26436-------------------------------------------------------- 26437 26438 Entering Davidson iterations 26439 Restricted triplet excited states 26440 26441 Iter NTrls NConv DeltaV DeltaE Time 26442 ---- ------ ------ --------- --------- --------- 26443 1 1 0 0.25E-01 0.10+100 3.5 26444 2 2 0 0.14E-02 0.55E-03 3.5 26445 3 3 0 0.43E-03 0.16E-04 3.5 26446 4 4 1 0.24E-05 0.26E-06 3.5 26447 ---- ------ ------ --------- --------- --------- 26448 Convergence criterion met 26449 26450 Ground state ag -7238.146441016233 a.u. 26451 26452 ---------------------------------------------------------------------------- 26453 Root 1 triplet b2u 0.454294477 a.u. 12.3620 eV 26454 ---------------------------------------------------------------------------- 26455 Transition Moments Spin forbidden 26456 Oscillator Strength Spin forbidden 26457 26458 Occ. 27 b2u --- Virt. 28 ag -0.99925 26459 26460 Target root = 1 26461 Target symmetry = none 26462 Ground state energy = -7238.146441016233 26463 Excitation energy = 0.454294476572 26464 Excited state energy = -7237.692146539662 26465 26466 26467 Task times cpu: 46.2s wall: 46.5s 26468 26469 26470 NWChem Input Module 26471 ------------------- 26472 26473 26474 26475 NWChem DFT Module 26476 ----------------- 26477 26478 26479 26480 26481 Summary of "ao basis" -> "ao basis" (cartesian) 26482 ------------------------------------------------------------------------------ 26483 Tag Description Shells Functions and Types 26484 ---------------- ------------------------------ ------ --------------------- 26485 Xe user specified 14 39 6s5p3d 26486 26487 26488 Symmetry analysis of basis 26489 -------------------------- 26490 26491 ag 15 26492 au 0 26493 b1g 3 26494 b1u 5 26495 b2g 3 26496 b2u 5 26497 b3g 3 26498 b3u 5 26499 26500 Caching 1-el integrals 26501 26502 General Information 26503 ------------------- 26504 SCF calculation type: DFT 26505 Wavefunction type: closed shell. 26506 No. of atoms : 5 26507 No. of electrons : 54 26508 Alpha electrons : 27 26509 Beta electrons : 27 26510 Charge : 0 26511 Spin multiplicity: 1 26512 Use of symmetry is: off; symmetry adaption is: on 26513 Maximum number of iterations: 30 26514 AO basis - number of functions: 39 26515 number of shells: 14 26516 Convergence on energy requested: 1.00D-06 26517 Convergence on density requested: 1.00D-05 26518 Convergence on gradient requested: 5.00D-04 26519 26520 XC Information 26521 -------------- 26522 HCTH407 Method XC Functional 26523 HCTH407 Exchange Functional 1.000 26524 HCTH407 Correlation Functional 1.000 26525 26526 Grid Information 26527 ---------------- 26528 Grid used for XC integration: medium 26529 Radial quadrature: Mura-Knowles 26530 Angular quadrature: Lebedev. 26531 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 26532 --- ---------- --------- --------- --------- 26533 bq 0.00 0 0.0 0 26534 Xe 1.40 123 6.0 590 26535 Grid pruning is: on 26536 Number of quadrature shells: 123 26537 Spatial weights used: Erf1 26538 26539 Convergence Information 26540 ----------------------- 26541 Convergence aids based upon iterative change in 26542 total energy or number of iterations. 26543 Levelshifting, if invoked, occurs when the 26544 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 26545 DIIS, if invoked, will attempt to extrapolate 26546 using up to (NFOCK): 10 stored Fock matrices. 26547 26548 Damping( 0%) Levelshifting(0.5) DIIS 26549 --------------- ------------------- --------------- 26550 dE on: start ASAP start 26551 dE off: 2 iters 30 iters 30 iters 26552 26553 26554 Screening Tolerance Information 26555 ------------------------------- 26556 Density screening/tol_rho: 1.00D-10 26557 AO Gaussian exp screening on grid/accAOfunc: 14 26558 CD Gaussian exp screening on grid/accCDfunc: 20 26559 XC Gaussian exp screening on grid/accXCfunc: 20 26560 Schwarz screening/accCoul: 1.00D-08 26561 26562 26563 Superposition of Atomic Density Guess 26564 ------------------------------------- 26565 26566 Sum of atomic energies: -7231.25406038 26567 26568 Non-variational initial energy 26569 ------------------------------ 26570 26571 Total energy = -7231.254059 26572 1-e energy = -9930.471514 26573 2-e energy = 2699.217456 26574 HOMO = -0.458175 26575 LUMO = 0.296206 26576 26577 26578 Symmetry analysis of molecular orbitals - initial 26579 ------------------------------------------------- 26580 26581 Numbering of irreducible representations: 26582 26583 1 ag 2 au 3 b1g 4 b1u 5 b2g 26584 6 b2u 7 b3g 8 b3u 26585 26586 Orbital symmetries: 26587 26588 1 ag 2 ag 3 b1u 4 b3u 5 b2u 26589 6 ag 7 b1u 8 b3u 9 b2u 10 ag 26590 11 b2g 12 b3g 13 b1g 14 ag 15 ag 26591 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 26592 21 b3g 22 b1g 23 ag 24 ag 25 b1u 26593 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 26594 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 26595 36 ag 37 ag 26596 26597 Time after variat. SCF: 2914.9 26598 Time prior to 1st pass: 2914.9 26599 26600 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 26601 Record size in doubles = 12289 No. of grid_pts per rec = 3070 26602 Max. records in memory = 27 Max. recs in file = ********* 26603 26604 26605 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 26606 26607 Symmetry fudging 26608 26609 Memory utilization after 1st SCF pass: 26610 Heap Space remaining (MW): 12.77 12769388 26611 Stack Space remaining (MW): 13.11 13106872 26612 26613 convergence iter energy DeltaE RMS-Dens Diis-err time 26614 ---------------- ----- ----------------- --------- --------- --------- ------ 26615 d= 0,ls=0.0,diis 1 -7238.2070630395 -7.24D+03 2.64D-02 7.15D+00 2917.1 26616 26617 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 26618 26619 Symmetry fudging 26620 d= 0,ls=0.0,diis 2 -7238.2135912945 -6.53D-03 1.49D-02 2.17D-02 2919.4 26621 26622 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 26623 26624 Symmetry fudging 26625 d= 0,ls=0.0,diis 3 -7238.2174104711 -3.82D-03 5.23D-03 9.84D-03 2921.6 26626 26627 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 26628 26629 Symmetry fudging 26630 d= 0,ls=0.0,diis 4 -7238.2186186875 -1.21D-03 8.21D-04 3.13D-05 2923.9 26631 26632 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 26633 26634 Symmetry fudging 26635 d= 0,ls=0.0,diis 5 -7238.2186243576 -5.67D-06 3.96D-04 2.09D-05 2926.2 26636 26637 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 26638 26639 Symmetry fudging 26640 Resetting Diis 26641 d= 0,ls=0.0,diis 6 -7238.2186293147 -4.96D-06 3.32D-05 1.52D-07 2928.4 26642 26643 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 26644 26645 Symmetry fudging 26646 d= 0,ls=0.0,diis 7 -7238.2186294491 -1.34D-07 1.89D-06 1.99D-10 2930.7 26647 26648 26649 Total DFT energy = -7238.218629449120 26650 One electron energy = -9933.882070961838 26651 Coulomb energy = 2881.550935086652 26652 Exchange-Corr. energy = -185.887493573935 26653 Nuclear repulsion energy = 0.000000000000 26654 26655 Numeric. integr. density = 54.000000160409 26656 26657 Total iterative time = 15.8s 26658 26659 26660 26661 Occupations of the irreducible representations 26662 ---------------------------------------------- 26663 26664 irrep alpha beta 26665 -------- -------- -------- 26666 ag 9.0 9.0 26667 au 0.0 0.0 26668 b1g 2.0 2.0 26669 b1u 4.0 4.0 26670 b2g 2.0 2.0 26671 b2u 4.0 4.0 26672 b3g 2.0 2.0 26673 b3u 4.0 4.0 26674 26675 26676 DFT Final Molecular Orbital Analysis 26677 ------------------------------------ 26678 26679 Vector 17 Occ=2.000000D+00 E=-5.157267D+00 Symmetry=b3u 26680 MO Center= -4.4D-10, 2.4D-19, -2.8D-19, r^2= 1.9D-01 26681 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26682 ----- ------------ --------------- ----- ------------ --------------- 26683 13 1.191572 5 Xe px 10 0.731835 5 Xe px 26684 7 -0.214414 5 Xe px 26685 26686 Vector 18 Occ=2.000000D+00 E=-5.157265D+00 Symmetry=b2u 26687 MO Center= -2.2D-19, 3.9D-10, -2.2D-19, r^2= 1.9D-01 26688 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26689 ----- ------------ --------------- ----- ------------ --------------- 26690 14 1.191573 5 Xe py 11 0.731835 5 Xe py 26691 8 -0.214414 5 Xe py 26692 26693 Vector 19 Occ=2.000000D+00 E=-2.356156D+00 Symmetry=ag 26694 MO Center= -1.0D-24, 3.5D-25, 1.4D-24, r^2= 2.5D-01 26695 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26696 ----- ------------ --------------- ----- ------------ --------------- 26697 33 1.042696 5 Xe dzz 28 -0.763308 5 Xe dxx 26698 27 -0.416193 5 Xe dzz 22 0.304675 5 Xe dxx 26699 31 -0.279387 5 Xe dyy 26700 26701 Vector 20 Occ=2.000000D+00 E=-2.356156D+00 Symmetry=b2g 26702 MO Center= -1.9D-20, -2.7D-30, -1.8D-20, r^2= 2.5D-01 26703 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26704 ----- ------------ --------------- ----- ------------ --------------- 26705 30 1.869712 5 Xe dxz 24 -0.746297 5 Xe dxz 26706 26707 Vector 21 Occ=2.000000D+00 E=-2.356154D+00 Symmetry=b3g 26708 MO Center= 2.6D-30, 1.6D-20, -1.4D-20, r^2= 2.5D-01 26709 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26710 ----- ------------ --------------- ----- ------------ --------------- 26711 32 1.869712 5 Xe dyz 26 -0.746297 5 Xe dyz 26712 26713 Vector 22 Occ=2.000000D+00 E=-2.356153D+00 Symmetry=b1g 26714 MO Center= -1.4D-20, 1.6D-20, 2.6D-30, r^2= 2.5D-01 26715 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26716 ----- ------------ --------------- ----- ------------ --------------- 26717 29 1.869712 5 Xe dxy 23 -0.746297 5 Xe dxy 26718 26719 Vector 23 Occ=2.000000D+00 E=-2.356153D+00 Symmetry=ag 26720 MO Center= 5.5D-25, 7.4D-25, 2.1D-25, r^2= 2.5D-01 26721 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26722 ----- ------------ --------------- ----- ------------ --------------- 26723 31 1.042697 5 Xe dyy 28 -0.763305 5 Xe dxx 26724 25 -0.416193 5 Xe dyy 22 0.304674 5 Xe dxx 26725 33 -0.279392 5 Xe dzz 26726 26727 Vector 24 Occ=2.000000D+00 E=-6.736112D-01 Symmetry=ag 26728 MO Center= -1.5D-10, 1.5D-10, -1.6D-10, r^2= 1.2D+00 26729 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26730 ----- ------------ --------------- ----- ------------ --------------- 26731 5 0.704762 5 Xe s 4 0.656236 5 Xe s 26732 6 -0.414877 5 Xe s 3 -0.289173 5 Xe s 26733 26734 Vector 25 Occ=2.000000D+00 E=-3.102510D-01 Symmetry=b1u 26735 MO Center= 5.1D-20, -5.3D-20, 1.4D-10, r^2= 1.7D+00 26736 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26737 ----- ------------ --------------- ----- ------------ --------------- 26738 18 0.951753 5 Xe pz 15 0.561102 5 Xe pz 26739 12 0.252663 5 Xe pz 21 0.226427 5 Xe pz 26740 26741 Vector 26 Occ=2.000000D+00 E=-3.102404D-01 Symmetry=b3u 26742 MO Center= 1.4D-10, -5.2D-20, 4.8D-20, r^2= 1.7D+00 26743 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26744 ----- ------------ --------------- ----- ------------ --------------- 26745 16 0.951775 5 Xe px 13 0.561111 5 Xe px 26746 10 0.252667 5 Xe px 19 0.226403 5 Xe px 26747 26748 Vector 27 Occ=2.000000D+00 E=-3.102297D-01 Symmetry=b2u 26749 MO Center= 5.5D-20, -1.3D-10, 5.4D-20, r^2= 1.7D+00 26750 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26751 ----- ------------ --------------- ----- ------------ --------------- 26752 17 0.951797 5 Xe py 14 0.561119 5 Xe py 26753 11 0.252670 5 Xe py 20 0.226378 5 Xe py 26754 26755 Vector 28 Occ=0.000000D+00 E= 1.432465D-01 Symmetry=ag 26756 MO Center= -3.0D-09, 1.8D-09, -6.4D-10, r^2= 4.2D+00 26757 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26758 ----- ------------ --------------- ----- ------------ --------------- 26759 6 4.955443 5 Xe s 5 1.716031 5 Xe s 26760 34 -1.232963 5 Xe dxx 37 -1.233049 5 Xe dyy 26761 39 -1.232877 5 Xe dzz 4 0.781888 5 Xe s 26762 28 0.689391 5 Xe dxx 31 0.689363 5 Xe dyy 26763 33 0.689420 5 Xe dzz 3 -0.386815 5 Xe s 26764 26765 Vector 29 Occ=0.000000D+00 E= 1.740805D-01 Symmetry=b1u 26766 MO Center= 2.5D-20, -2.3D-20, 6.5D-10, r^2= 5.0D+00 26767 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26768 ----- ------------ --------------- ----- ------------ --------------- 26769 21 1.341036 5 Xe pz 18 -1.209086 5 Xe pz 26770 15 -0.484009 5 Xe pz 12 -0.206613 5 Xe pz 26771 26772 Vector 30 Occ=0.000000D+00 E= 1.741123D-01 Symmetry=b3u 26773 MO Center= 3.0D-09, -6.1D-20, 7.2D-20, r^2= 5.0D+00 26774 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26775 ----- ------------ --------------- ----- ------------ --------------- 26776 19 1.341040 5 Xe px 16 -1.209069 5 Xe px 26777 13 -0.483999 5 Xe px 10 -0.206609 5 Xe px 26778 26779 Vector 31 Occ=0.000000D+00 E= 1.741440D-01 Symmetry=b2u 26780 MO Center= 4.5D-20, -1.8D-09, 4.5D-20, r^2= 5.0D+00 26781 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26782 ----- ------------ --------------- ----- ------------ --------------- 26783 20 1.341044 5 Xe py 17 -1.209051 5 Xe py 26784 14 -0.483989 5 Xe py 11 -0.206604 5 Xe py 26785 26786 Vector 32 Occ=0.000000D+00 E= 2.647823D-01 Symmetry=ag 26787 MO Center= -1.6D-25, 3.3D-26, 5.4D-26, r^2= 1.9D+00 26788 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26789 ----- ------------ --------------- ----- ------------ --------------- 26790 39 1.013864 5 Xe dzz 34 -0.742071 5 Xe dxx 26791 33 0.340667 5 Xe dzz 37 -0.271503 5 Xe dyy 26792 28 -0.249495 5 Xe dxx 26793 26794 Vector 33 Occ=0.000000D+00 E= 2.647838D-01 Symmetry=b2g 26795 MO Center= -1.2D-34, 2.2D-36, -7.6D-34, r^2= 1.9D+00 26796 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26797 ----- ------------ --------------- ----- ------------ --------------- 26798 36 1.817858 5 Xe dxz 30 0.610974 5 Xe dxz 26799 24 -0.216675 5 Xe dxz 26800 26801 Vector 34 Occ=0.000000D+00 E= 2.647919D-01 Symmetry=b3g 26802 MO Center= 1.9D-36, 1.0D-34, -1.8D-34, r^2= 1.9D+00 26803 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26804 ----- ------------ --------------- ----- ------------ --------------- 26805 38 1.817858 5 Xe dyz 32 0.610974 5 Xe dyz 26806 26 -0.216675 5 Xe dyz 26807 26808 Vector 35 Occ=0.000000D+00 E= 2.648001D-01 Symmetry=b1g 26809 MO Center= -1.5D-34, 5.0D-34, 6.1D-38, r^2= 1.9D+00 26810 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26811 ----- ------------ --------------- ----- ------------ --------------- 26812 35 1.817858 5 Xe dxy 29 0.610973 5 Xe dxy 26813 23 -0.216675 5 Xe dxy 26814 26815 Vector 36 Occ=0.000000D+00 E= 2.648016D-01 Symmetry=ag 26816 MO Center= 1.9D-25, 6.1D-26, -8.2D-27, r^2= 1.9D+00 26817 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26818 ----- ------------ --------------- ----- ------------ --------------- 26819 37 1.013693 5 Xe dyy 34 -0.742204 5 Xe dxx 26820 31 0.340785 5 Xe dyy 39 -0.271780 5 Xe dzz 26821 28 -0.249363 5 Xe dxx 26822 26823 Vector 37 Occ=0.000000D+00 E= 1.105349D+00 Symmetry=ag 26824 MO Center= 1.4D-23, -5.7D-24, 2.6D-24, r^2= 2.8D+00 26825 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26826 ----- ------------ --------------- ----- ------------ --------------- 26827 6 5.813808 5 Xe s 34 -2.738371 5 Xe dxx 26828 37 -2.738378 5 Xe dyy 39 -2.738365 5 Xe dzz 26829 28 1.472465 5 Xe dxx 31 1.472463 5 Xe dyy 26830 33 1.472468 5 Xe dzz 5 -1.319511 5 Xe s 26831 4 1.198123 5 Xe s 2 -0.153767 5 Xe s 26832 26833 26834 center of mass 26835 -------------- 26836 x = 0.00000000 y = 0.00000000 z = 0.00000000 26837 26838 moments of inertia (a.u.) 26839 ------------------ 26840 0.000000000000 0.000000000000 0.000000000000 26841 0.000000000000 0.000000000000 0.000000000000 26842 0.000000000000 0.000000000000 0.000000000000 26843 26844 Multipole analysis of the density 26845 --------------------------------- 26846 26847 L x y z total alpha beta nuclear 26848 - - - - ----- ----- ---- ------- 26849 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 26850 26851 1 1 0 0 0.000000 0.000000 0.000000 0.000000 26852 1 0 1 0 0.000000 0.000000 0.000000 0.000000 26853 1 0 0 1 0.000000 0.000000 0.000000 0.000000 26854 26855 2 2 0 0 -20.494151 -10.247076 -10.247076 0.000000 26856 2 1 1 0 0.000000 0.000000 0.000000 0.000000 26857 2 1 0 1 0.000000 0.000000 0.000000 0.000000 26858 2 0 2 0 -20.493949 -10.246974 -10.246974 0.000000 26859 2 0 1 1 0.000000 0.000000 0.000000 0.000000 26860 2 0 0 2 -20.494354 -10.247177 -10.247177 0.000000 26861 26862 NWChem TDDFT Module 26863 ------------------- 26864 26865 26866 General Information 26867 ------------------- 26868 No. of orbitals : 78 26869 Alpha orbitals : 39 26870 Beta orbitals : 39 26871 Alpha frozen cores : 0 26872 Beta frozen cores : 0 26873 Alpha frozen virtuals : 0 26874 Beta frozen virtuals : 0 26875 Spin multiplicity : 1 26876 Number of AO functions : 39 26877 Use of symmetry is : off 26878 Symmetry adaption is : on 26879 Schwarz screening : 0.10D-07 26880 26881 XC Information 26882 -------------- 26883 HCTH407 Method XC Functional 26884 HCTH407 Exchange Functional 1.00 26885 HCTH407 Correlation Functional 1.00 26886 26887 TDDFT Information 26888 ----------------- 26889 Calculation type : Tamm-Dancoff TDDFT 26890 Wavefunction type : Restricted singlets & triplets 26891 No. of electrons : 54 26892 Alpha electrons : 27 26893 Beta electrons : 27 26894 No. of roots : 1 26895 Max subspacesize : 4200 26896 Max iterations : 100 26897 Target root : 1 26898 Target symmetry : none 26899 Symmetry restriction : off 26900 Algorithm : Optimal 26901 Davidson threshold : 0.10D-03 26902 26903 Memory Information 26904 ------------------ 26905 Available GA space size is 26212879 doubles 26906 Available MA space size is 26208370 doubles 26907 Length of a trial vector is 324 26908 Algorithm : Incore multiple tensor contraction 26909 Estimated peak GA usage is 4099455 doubles 26910 Estimated peak MA usage is 600 doubles 26911 26912 1 smallest eigenvalue differences (eV) 26913-------------------------------------------------------- 26914 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 26915-------------------------------------------------------- 26916 1 1 27 28 b2u -0.310 0.143 12.340 26917-------------------------------------------------------- 26918 26919 Entering Davidson iterations 26920 Restricted singlet excited states 26921 26922 Iter NTrls NConv DeltaV DeltaE Time 26923 ---- ------ ------ --------- --------- --------- 26924 1 1 0 0.19E-01 0.10+100 3.5 26925 2 2 0 0.12E-01 0.39E-03 3.5 26926 3 3 0 0.12E-03 0.12E-03 3.5 26927 4 4 1 0.13E-05 0.41E-08 3.5 26928 ---- ------ ------ --------- --------- --------- 26929 Convergence criterion met 26930 26931 Ground state ag -7238.218629449120 a.u. 26932 26933 ---------------------------------------------------------------------------- 26934 Root 1 singlet b2u 0.464987175 a.u. 12.6530 eV 26935 ---------------------------------------------------------------------------- 26936 Transition Moments X 0.00000 Y 1.01827 Z 0.00000 26937 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 26938 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 26939 Dipole Oscillator Strength 0.32142 26940 26941 Occ. 27 b2u --- Virt. 28 ag -0.99927 26942 26943 Target root = 1 26944 Target symmetry = none 26945 Ground state energy = -7238.218629449120 26946 Excitation energy = 0.464987174855 26947 Excited state energy = -7237.753642274265 26948 26949 26950 1 smallest eigenvalue differences (eV) 26951-------------------------------------------------------- 26952 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 26953-------------------------------------------------------- 26954 1 1 27 28 b2u -0.310 0.143 12.340 26955-------------------------------------------------------- 26956 26957 Entering Davidson iterations 26958 Restricted triplet excited states 26959 26960 Iter NTrls NConv DeltaV DeltaE Time 26961 ---- ------ ------ --------- --------- --------- 26962 1 1 0 0.33E-01 0.10+100 3.5 26963 2 2 0 0.60E-02 0.11E-02 3.5 26964 3 3 0 0.62E-03 0.11E-03 3.5 26965 4 4 1 0.42E-05 0.58E-06 3.5 26966 ---- ------ ------ --------- --------- --------- 26967 Convergence criterion met 26968 26969 Ground state ag -7238.218629449120 a.u. 26970 26971 ---------------------------------------------------------------------------- 26972 Root 1 triplet b2u 0.451454239 a.u. 12.2847 eV 26973 ---------------------------------------------------------------------------- 26974 Transition Moments Spin forbidden 26975 Oscillator Strength Spin forbidden 26976 26977 Occ. 27 b2u --- Virt. 28 ag -0.99561 26978 Occ. 27 b2u --- Virt. 36 ag -0.05402 26979 26980 Target root = 1 26981 Target symmetry = none 26982 Ground state energy = -7238.218629449120 26983 Excitation energy = 0.451454238935 26984 Excited state energy = -7237.767175210185 26985 26986 26987 Task times cpu: 45.8s wall: 46.9s 26988 26989 26990 NWChem Input Module 26991 ------------------- 26992 26993 26994 26995 NWChem DFT Module 26996 ----------------- 26997 26998 26999 27000 27001 Summary of "ao basis" -> "ao basis" (cartesian) 27002 ------------------------------------------------------------------------------ 27003 Tag Description Shells Functions and Types 27004 ---------------- ------------------------------ ------ --------------------- 27005 Xe user specified 14 39 6s5p3d 27006 27007 27008 Symmetry analysis of basis 27009 -------------------------- 27010 27011 ag 15 27012 au 0 27013 b1g 3 27014 b1u 5 27015 b2g 3 27016 b2u 5 27017 b3g 3 27018 b3u 5 27019 27020 Caching 1-el integrals 27021 27022 General Information 27023 ------------------- 27024 SCF calculation type: DFT 27025 Wavefunction type: closed shell. 27026 No. of atoms : 5 27027 No. of electrons : 54 27028 Alpha electrons : 27 27029 Beta electrons : 27 27030 Charge : 0 27031 Spin multiplicity: 1 27032 Use of symmetry is: off; symmetry adaption is: on 27033 Maximum number of iterations: 30 27034 AO basis - number of functions: 39 27035 number of shells: 14 27036 Convergence on energy requested: 1.00D-06 27037 Convergence on density requested: 1.00D-05 27038 Convergence on gradient requested: 5.00D-04 27039 27040 XC Information 27041 -------------- 27042 HCTH407+ Method XC Functional 27043 HCTH407+ Exchange Functional 1.000 27044 HCTH407+ Correlation Functional 1.000 27045 27046 Grid Information 27047 ---------------- 27048 Grid used for XC integration: medium 27049 Radial quadrature: Mura-Knowles 27050 Angular quadrature: Lebedev. 27051 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 27052 --- ---------- --------- --------- --------- 27053 bq 0.00 0 0.0 0 27054 Xe 1.40 123 6.0 590 27055 Grid pruning is: on 27056 Number of quadrature shells: 123 27057 Spatial weights used: Erf1 27058 27059 Convergence Information 27060 ----------------------- 27061 Convergence aids based upon iterative change in 27062 total energy or number of iterations. 27063 Levelshifting, if invoked, occurs when the 27064 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 27065 DIIS, if invoked, will attempt to extrapolate 27066 using up to (NFOCK): 10 stored Fock matrices. 27067 27068 Damping( 0%) Levelshifting(0.5) DIIS 27069 --------------- ------------------- --------------- 27070 dE on: start ASAP start 27071 dE off: 2 iters 30 iters 30 iters 27072 27073 27074 Screening Tolerance Information 27075 ------------------------------- 27076 Density screening/tol_rho: 1.00D-10 27077 AO Gaussian exp screening on grid/accAOfunc: 14 27078 CD Gaussian exp screening on grid/accCDfunc: 20 27079 XC Gaussian exp screening on grid/accXCfunc: 20 27080 Schwarz screening/accCoul: 1.00D-08 27081 27082 27083 Superposition of Atomic Density Guess 27084 ------------------------------------- 27085 27086 Sum of atomic energies: -7231.25406038 27087 27088 Non-variational initial energy 27089 ------------------------------ 27090 27091 Total energy = -7231.254059 27092 1-e energy = -9930.471514 27093 2-e energy = 2699.217456 27094 HOMO = -0.458175 27095 LUMO = 0.296206 27096 27097 27098 Symmetry analysis of molecular orbitals - initial 27099 ------------------------------------------------- 27100 27101 Numbering of irreducible representations: 27102 27103 1 ag 2 au 3 b1g 4 b1u 5 b2g 27104 6 b2u 7 b3g 8 b3u 27105 27106 Orbital symmetries: 27107 27108 1 ag 2 ag 3 b1u 4 b3u 5 b2u 27109 6 ag 7 b1u 8 b3u 9 b2u 10 ag 27110 11 b2g 12 b3g 13 b1g 14 ag 15 ag 27111 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 27112 21 b3g 22 b1g 23 ag 24 ag 25 b1u 27113 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 27114 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 27115 36 ag 37 ag 27116 27117 Time after variat. SCF: 2960.7 27118 Time prior to 1st pass: 2960.7 27119 27120 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 27121 Record size in doubles = 12289 No. of grid_pts per rec = 3070 27122 Max. records in memory = 27 Max. recs in file = ********* 27123 27124 27125 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 27126 27127 Symmetry fudging 27128 27129 Memory utilization after 1st SCF pass: 27130 Heap Space remaining (MW): 12.77 12769388 27131 Stack Space remaining (MW): 13.11 13106872 27132 27133 convergence iter energy DeltaE RMS-Dens Diis-err time 27134 ---------------- ----- ----------------- --------- --------- --------- ------ 27135 d= 0,ls=0.0,diis 1 -7238.2477901070 -7.24D+03 2.51D-02 6.90D+00 2963.0 27136 27137 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 27138 27139 Symmetry fudging 27140 d= 0,ls=0.0,diis 2 -7238.2539143078 -6.12D-03 1.46D-02 2.01D-02 2965.3 27141 27142 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 27143 27144 Symmetry fudging 27145 d= 0,ls=0.0,diis 3 -7238.2562007209 -2.29D-03 5.41D-03 9.80D-03 2967.6 27146 27147 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 27148 27149 Symmetry fudging 27150 d= 0,ls=0.0,diis 4 -7238.2574713876 -1.27D-03 6.84D-04 2.43D-05 2969.8 27151 27152 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 27153 27154 Symmetry fudging 27155 d= 0,ls=0.0,diis 5 -7238.2574772135 -5.83D-06 3.01D-04 1.35D-05 2972.1 27156 27157 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 27158 27159 Symmetry fudging 27160 Resetting Diis 27161 d= 0,ls=0.0,diis 6 -7238.2574801366 -2.92D-06 1.94D-05 5.45D-08 2974.4 27162 27163 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 27164 27165 Symmetry fudging 27166 d= 0,ls=0.0,diis 7 -7238.2574802055 -6.90D-08 1.36D-06 1.04D-10 2976.6 27167 27168 27169 Total DFT energy = -7238.257480205547 27170 One electron energy = -9933.742735262487 27171 Coulomb energy = 2881.408398636740 27172 Exchange-Corr. energy = -185.923143579800 27173 Nuclear repulsion energy = 0.000000000000 27174 27175 Numeric. integr. density = 54.000000161048 27176 27177 Total iterative time = 15.9s 27178 27179 27180 27181 Occupations of the irreducible representations 27182 ---------------------------------------------- 27183 27184 irrep alpha beta 27185 -------- -------- -------- 27186 ag 9.0 9.0 27187 au 0.0 0.0 27188 b1g 2.0 2.0 27189 b1u 4.0 4.0 27190 b2g 2.0 2.0 27191 b2u 4.0 4.0 27192 b3g 2.0 2.0 27193 b3u 4.0 4.0 27194 27195 27196 DFT Final Molecular Orbital Analysis 27197 ------------------------------------ 27198 27199 Vector 17 Occ=2.000000D+00 E=-5.158494D+00 Symmetry=b3u 27200 MO Center= -5.8D-10, 3.8D-19, -4.4D-19, r^2= 1.9D-01 27201 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27202 ----- ------------ --------------- ----- ------------ --------------- 27203 13 1.191753 5 Xe px 10 0.731878 5 Xe px 27204 7 -0.214418 5 Xe px 27205 27206 Vector 18 Occ=2.000000D+00 E=-5.158492D+00 Symmetry=b2u 27207 MO Center= -3.3D-19, 5.1D-10, -3.3D-19, r^2= 1.9D-01 27208 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27209 ----- ------------ --------------- ----- ------------ --------------- 27210 14 1.191754 5 Xe py 11 0.731878 5 Xe py 27211 8 -0.214418 5 Xe py 27212 27213 Vector 19 Occ=2.000000D+00 E=-2.356642D+00 Symmetry=ag 27214 MO Center= -1.7D-24, 5.7D-25, 2.3D-24, r^2= 2.5D-01 27215 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27216 ----- ------------ --------------- ----- ------------ --------------- 27217 33 1.042801 5 Xe dzz 28 -0.763396 5 Xe dxx 27218 27 -0.416207 5 Xe dzz 22 0.304690 5 Xe dxx 27219 31 -0.279404 5 Xe dyy 27220 27221 Vector 20 Occ=2.000000D+00 E=-2.356642D+00 Symmetry=b2g 27222 MO Center= -3.1D-20, -6.6D-30, -3.0D-20, r^2= 2.5D-01 27223 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27224 ----- ------------ --------------- ----- ------------ --------------- 27225 30 1.869906 5 Xe dxz 24 -0.746325 5 Xe dxz 27226 27227 Vector 21 Occ=2.000000D+00 E=-2.356640D+00 Symmetry=b3g 27228 MO Center= 5.8D-30, 2.6D-20, -2.3D-20, r^2= 2.5D-01 27229 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27230 ----- ------------ --------------- ----- ------------ --------------- 27231 32 1.869906 5 Xe dyz 26 -0.746325 5 Xe dyz 27232 27233 Vector 22 Occ=2.000000D+00 E=-2.356639D+00 Symmetry=b1g 27234 MO Center= -2.3D-20, 2.6D-20, 6.0D-30, r^2= 2.5D-01 27235 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27236 ----- ------------ --------------- ----- ------------ --------------- 27237 29 1.869906 5 Xe dxy 23 -0.746325 5 Xe dxy 27238 27239 Vector 23 Occ=2.000000D+00 E=-2.356639D+00 Symmetry=ag 27240 MO Center= 8.8D-25, 1.1D-24, 3.3D-25, r^2= 2.5D-01 27241 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27242 ----- ------------ --------------- ----- ------------ --------------- 27243 31 1.042808 5 Xe dyy 28 -0.763376 5 Xe dxx 27244 25 -0.416210 5 Xe dyy 22 0.304682 5 Xe dxx 27245 33 -0.279434 5 Xe dzz 27246 27247 Vector 24 Occ=2.000000D+00 E=-6.711006D-01 Symmetry=ag 27248 MO Center= -2.4D-10, 2.2D-10, -2.4D-10, r^2= 1.2D+00 27249 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27250 ----- ------------ --------------- ----- ------------ --------------- 27251 5 0.706113 5 Xe s 4 0.650734 5 Xe s 27252 6 -0.414791 5 Xe s 3 -0.288620 5 Xe s 27253 27254 Vector 25 Occ=2.000000D+00 E=-3.082443D-01 Symmetry=b1u 27255 MO Center= 4.1D-20, -4.3D-20, 2.2D-10, r^2= 1.7D+00 27256 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27257 ----- ------------ --------------- ----- ------------ --------------- 27258 18 0.949517 5 Xe pz 15 0.559970 5 Xe pz 27259 12 0.252125 5 Xe pz 21 0.228904 5 Xe pz 27260 27261 Vector 26 Occ=2.000000D+00 E=-3.082336D-01 Symmetry=b3u 27262 MO Center= 2.2D-10, -4.3D-20, 4.0D-20, r^2= 1.7D+00 27263 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27264 ----- ------------ --------------- ----- ------------ --------------- 27265 16 0.949539 5 Xe px 13 0.559979 5 Xe px 27266 10 0.252129 5 Xe px 19 0.228879 5 Xe px 27267 27268 Vector 27 Occ=2.000000D+00 E=-3.082230D-01 Symmetry=b2u 27269 MO Center= 4.5D-20, -2.0D-10, 4.4D-20, r^2= 1.7D+00 27270 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27271 ----- ------------ --------------- ----- ------------ --------------- 27272 17 0.949561 5 Xe py 14 0.559987 5 Xe py 27273 11 0.252133 5 Xe py 20 0.228854 5 Xe py 27274 27275 Vector 28 Occ=0.000000D+00 E= 1.422436D-01 Symmetry=ag 27276 MO Center= -2.2D-09, 2.8D-09, -1.6D-09, r^2= 4.2D+00 27277 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27278 ----- ------------ --------------- ----- ------------ --------------- 27279 6 4.992146 5 Xe s 5 1.704460 5 Xe s 27280 34 -1.250741 5 Xe dxx 37 -1.250824 5 Xe dyy 27281 39 -1.250658 5 Xe dzz 4 0.798651 5 Xe s 27282 28 0.703388 5 Xe dxx 31 0.703361 5 Xe dyy 27283 33 0.703416 5 Xe dzz 3 -0.386602 5 Xe s 27284 27285 Vector 29 Occ=0.000000D+00 E= 1.710540D-01 Symmetry=b1u 27286 MO Center= 5.4D-20, -4.7D-20, 1.6D-09, r^2= 5.0D+00 27287 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27288 ----- ------------ --------------- ----- ------------ --------------- 27289 21 1.340615 5 Xe pz 18 -1.210840 5 Xe pz 27290 15 -0.484878 5 Xe pz 12 -0.206970 5 Xe pz 27291 27292 Vector 30 Occ=0.000000D+00 E= 1.710856D-01 Symmetry=b3u 27293 MO Center= 2.2D-09, -6.2D-20, 7.2D-20, r^2= 5.0D+00 27294 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27295 ----- ------------ --------------- ----- ------------ --------------- 27296 19 1.340620 5 Xe px 16 -1.210823 5 Xe px 27297 13 -0.484868 5 Xe px 10 -0.206965 5 Xe px 27298 27299 Vector 31 Occ=0.000000D+00 E= 1.711172D-01 Symmetry=b2u 27300 MO Center= 8.0D-20, -2.8D-09, 8.1D-20, r^2= 5.0D+00 27301 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27302 ----- ------------ --------------- ----- ------------ --------------- 27303 20 1.340624 5 Xe py 17 -1.210805 5 Xe py 27304 14 -0.484857 5 Xe py 11 -0.206961 5 Xe py 27305 27306 Vector 32 Occ=0.000000D+00 E= 2.670727D-01 Symmetry=ag 27307 MO Center= -1.5D-25, -2.0D-28, 4.8D-26, r^2= 1.9D+00 27308 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27309 ----- ------------ --------------- ----- ------------ --------------- 27310 39 1.013869 5 Xe dzz 34 -0.742064 5 Xe dxx 27311 33 0.340339 5 Xe dzz 37 -0.271518 5 Xe dyy 27312 28 -0.249249 5 Xe dxx 27313 27314 Vector 33 Occ=0.000000D+00 E= 2.670742D-01 Symmetry=b2g 27315 MO Center= -2.2D-34, 7.2D-36, -7.6D-34, r^2= 1.9D+00 27316 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27317 ----- ------------ --------------- ----- ------------ --------------- 27318 36 1.817862 5 Xe dxz 30 0.610382 5 Xe dxz 27319 24 -0.216429 5 Xe dxz 27320 27321 Vector 34 Occ=0.000000D+00 E= 2.670824D-01 Symmetry=b3g 27322 MO Center= -6.2D-36, 2.4D-34, -5.8D-35, r^2= 1.9D+00 27323 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27324 ----- ------------ --------------- ----- ------------ --------------- 27325 38 1.817862 5 Xe dyz 32 0.610381 5 Xe dyz 27326 26 -0.216428 5 Xe dyz 27327 27328 Vector 35 Occ=0.000000D+00 E= 2.670906D-01 Symmetry=b1g 27329 MO Center= -2.7D-35, 6.1D-34, 2.3D-37, r^2= 1.9D+00 27330 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27331 ----- ------------ --------------- ----- ------------ --------------- 27332 35 1.817862 5 Xe dxy 29 0.610381 5 Xe dxy 27333 23 -0.216428 5 Xe dxy 27334 27335 Vector 36 Occ=0.000000D+00 E= 2.670920D-01 Symmetry=ag 27336 MO Center= 1.4D-25, 3.8D-25, 5.2D-26, r^2= 1.9D+00 27337 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27338 ----- ------------ --------------- ----- ------------ --------------- 27339 37 1.013693 5 Xe dyy 34 -0.742214 5 Xe dxx 27340 31 0.340453 5 Xe dyy 39 -0.271765 5 Xe dzz 27341 28 -0.249125 5 Xe dxx 27342 27343 Vector 37 Occ=0.000000D+00 E= 1.106648D+00 Symmetry=ag 27344 MO Center= 1.1D-23, 1.8D-24, 4.0D-24, r^2= 2.8D+00 27345 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27346 ----- ------------ --------------- ----- ------------ --------------- 27347 6 5.785278 5 Xe s 34 -2.731536 5 Xe dxx 27348 37 -2.731543 5 Xe dyy 39 -2.731529 5 Xe dzz 27349 28 1.470196 5 Xe dxx 31 1.470194 5 Xe dyy 27350 33 1.470199 5 Xe dzz 5 -1.331344 5 Xe s 27351 4 1.196713 5 Xe s 2 -0.153683 5 Xe s 27352 27353 27354 center of mass 27355 -------------- 27356 x = 0.00000000 y = 0.00000000 z = 0.00000000 27357 27358 moments of inertia (a.u.) 27359 ------------------ 27360 0.000000000000 0.000000000000 0.000000000000 27361 0.000000000000 0.000000000000 0.000000000000 27362 0.000000000000 0.000000000000 0.000000000000 27363 27364 Multipole analysis of the density 27365 --------------------------------- 27366 27367 L x y z total alpha beta nuclear 27368 - - - - ----- ----- ---- ------- 27369 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 27370 27371 1 1 0 0 0.000000 0.000000 0.000000 0.000000 27372 1 0 1 0 0.000000 0.000000 0.000000 0.000000 27373 1 0 0 1 0.000000 0.000000 0.000000 0.000000 27374 27375 2 2 0 0 -20.531069 -10.265534 -10.265534 0.000000 27376 2 1 1 0 0.000000 0.000000 0.000000 0.000000 27377 2 1 0 1 0.000000 0.000000 0.000000 0.000000 27378 2 0 2 0 -20.530864 -10.265432 -10.265432 0.000000 27379 2 0 1 1 0.000000 0.000000 0.000000 0.000000 27380 2 0 0 2 -20.531273 -10.265637 -10.265637 0.000000 27381 27382 NWChem TDDFT Module 27383 ------------------- 27384 27385 27386 General Information 27387 ------------------- 27388 No. of orbitals : 78 27389 Alpha orbitals : 39 27390 Beta orbitals : 39 27391 Alpha frozen cores : 0 27392 Beta frozen cores : 0 27393 Alpha frozen virtuals : 0 27394 Beta frozen virtuals : 0 27395 Spin multiplicity : 1 27396 Number of AO functions : 39 27397 Use of symmetry is : off 27398 Symmetry adaption is : on 27399 Schwarz screening : 0.10D-07 27400 27401 XC Information 27402 -------------- 27403 HCTH407+ Method XC Functional 27404 HCTH407+ Exchange Functional 1.00 27405 HCTH407+ Correlation Functional 1.00 27406 27407 TDDFT Information 27408 ----------------- 27409 Calculation type : Tamm-Dancoff TDDFT 27410 Wavefunction type : Restricted singlets & triplets 27411 No. of electrons : 54 27412 Alpha electrons : 27 27413 Beta electrons : 27 27414 No. of roots : 1 27415 Max subspacesize : 4200 27416 Max iterations : 100 27417 Target root : 1 27418 Target symmetry : none 27419 Symmetry restriction : off 27420 Algorithm : Optimal 27421 Davidson threshold : 0.10D-03 27422 27423 Memory Information 27424 ------------------ 27425 Available GA space size is 26212879 doubles 27426 Available MA space size is 26208370 doubles 27427 Length of a trial vector is 324 27428 Algorithm : Incore multiple tensor contraction 27429 Estimated peak GA usage is 4099455 doubles 27430 Estimated peak MA usage is 600 doubles 27431 27432 1 smallest eigenvalue differences (eV) 27433-------------------------------------------------------- 27434 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 27435-------------------------------------------------------- 27436 1 1 27 28 b2u -0.308 0.142 12.258 27437-------------------------------------------------------- 27438 27439 Entering Davidson iterations 27440 Restricted singlet excited states 27441 27442 Iter NTrls NConv DeltaV DeltaE Time 27443 ---- ------ ------ --------- --------- --------- 27444 1 1 0 0.20E-01 0.10+100 3.5 27445 2 2 0 0.12E-01 0.43E-03 3.5 27446 3 3 0 0.12E-03 0.13E-03 3.5 27447 4 4 1 0.14E-05 0.46E-08 3.5 27448 ---- ------ ------ --------- --------- --------- 27449 Convergence criterion met 27450 27451 Ground state ag -7238.257480205547 a.u. 27452 27453 ---------------------------------------------------------------------------- 27454 Root 1 singlet b2u 0.463980377 a.u. 12.6256 eV 27455 ---------------------------------------------------------------------------- 27456 Transition Moments X 0.00000 Y 1.01768 Z 0.00000 27457 Transition Moments XX 0.00001 XY 0.00000 XZ 0.00000 27458 Transition Moments YY 0.00001 YZ 0.00000 ZZ 0.00001 27459 Dipole Oscillator Strength 0.32036 27460 27461 Occ. 27 b2u --- Virt. 28 ag -0.99918 27462 27463 Target root = 1 27464 Target symmetry = none 27465 Ground state energy = -7238.257480205547 27466 Excitation energy = 0.463980377260 27467 Excited state energy = -7237.793499828287 27468 27469 27470 1 smallest eigenvalue differences (eV) 27471-------------------------------------------------------- 27472 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 27473-------------------------------------------------------- 27474 1 1 27 28 b2u -0.308 0.142 12.258 27475-------------------------------------------------------- 27476 27477 Entering Davidson iterations 27478 Restricted triplet excited states 27479 27480 Iter NTrls NConv DeltaV DeltaE Time 27481 ---- ------ ------ --------- --------- --------- 27482 1 1 0 0.39E-01 0.10+100 3.5 27483 2 2 0 0.51E-02 0.14E-02 3.5 27484 3 3 0 0.87E-03 0.13E-03 3.5 27485 4 4 1 0.66E-05 0.16E-05 3.5 27486 ---- ------ ------ --------- --------- --------- 27487 Convergence criterion met 27488 27489 Ground state ag -7238.257480205547 a.u. 27490 27491 ---------------------------------------------------------------------------- 27492 Root 1 triplet b2u 0.454640855 a.u. 12.3714 eV 27493 ---------------------------------------------------------------------------- 27494 Transition Moments Spin forbidden 27495 Oscillator Strength Spin forbidden 27496 27497 Occ. 27 b2u --- Virt. 28 ag 0.99575 27498 Occ. 27 b2u --- Virt. 36 ag 0.05194 27499 27500 Target root = 1 27501 Target symmetry = none 27502 Ground state energy = -7238.257480205547 27503 Excitation energy = 0.454640854699 27504 Excited state energy = -7237.802839350848 27505 27506 27507 Task times cpu: 45.9s wall: 47.4s 27508 27509 27510 NWChem Input Module 27511 ------------------- 27512 27513 27514 27515 NWChem DFT Module 27516 ----------------- 27517 27518 27519 27520 27521 Summary of "ao basis" -> "ao basis" (cartesian) 27522 ------------------------------------------------------------------------------ 27523 Tag Description Shells Functions and Types 27524 ---------------- ------------------------------ ------ --------------------- 27525 Xe user specified 14 39 6s5p3d 27526 27527 27528 Symmetry analysis of basis 27529 -------------------------- 27530 27531 ag 15 27532 au 0 27533 b1g 3 27534 b1u 5 27535 b2g 3 27536 b2u 5 27537 b3g 3 27538 b3u 5 27539 27540 Caching 1-el integrals 27541 27542 General Information 27543 ------------------- 27544 SCF calculation type: DFT 27545 Wavefunction type: closed shell. 27546 No. of atoms : 5 27547 No. of electrons : 54 27548 Alpha electrons : 27 27549 Beta electrons : 27 27550 Charge : 0 27551 Spin multiplicity: 1 27552 Use of symmetry is: off; symmetry adaption is: on 27553 Maximum number of iterations: 30 27554 AO basis - number of functions: 39 27555 number of shells: 14 27556 Convergence on energy requested: 1.00D-06 27557 Convergence on density requested: 1.00D-05 27558 Convergence on gradient requested: 5.00D-04 27559 27560 XC Information 27561 -------------- 27562 HCTHP1/4 Method XC Functional 27563 HCTHP1/4 Exchange Functional 1.000 27564 HCTHP1/4 Correlation Functional 1.000 27565 27566 Grid Information 27567 ---------------- 27568 Grid used for XC integration: medium 27569 Radial quadrature: Mura-Knowles 27570 Angular quadrature: Lebedev. 27571 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 27572 --- ---------- --------- --------- --------- 27573 bq 0.00 0 0.0 0 27574 Xe 1.40 123 6.0 590 27575 Grid pruning is: on 27576 Number of quadrature shells: 123 27577 Spatial weights used: Erf1 27578 27579 Convergence Information 27580 ----------------------- 27581 Convergence aids based upon iterative change in 27582 total energy or number of iterations. 27583 Levelshifting, if invoked, occurs when the 27584 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 27585 DIIS, if invoked, will attempt to extrapolate 27586 using up to (NFOCK): 10 stored Fock matrices. 27587 27588 Damping( 0%) Levelshifting(0.5) DIIS 27589 --------------- ------------------- --------------- 27590 dE on: start ASAP start 27591 dE off: 2 iters 30 iters 30 iters 27592 27593 27594 Screening Tolerance Information 27595 ------------------------------- 27596 Density screening/tol_rho: 1.00D-10 27597 AO Gaussian exp screening on grid/accAOfunc: 14 27598 CD Gaussian exp screening on grid/accCDfunc: 20 27599 XC Gaussian exp screening on grid/accXCfunc: 20 27600 Schwarz screening/accCoul: 1.00D-08 27601 27602 27603 Superposition of Atomic Density Guess 27604 ------------------------------------- 27605 27606 Sum of atomic energies: -7231.25406038 27607 27608 Non-variational initial energy 27609 ------------------------------ 27610 27611 Total energy = -7231.254059 27612 1-e energy = -9930.471514 27613 2-e energy = 2699.217456 27614 HOMO = -0.458175 27615 LUMO = 0.296206 27616 27617 27618 Symmetry analysis of molecular orbitals - initial 27619 ------------------------------------------------- 27620 27621 Numbering of irreducible representations: 27622 27623 1 ag 2 au 3 b1g 4 b1u 5 b2g 27624 6 b2u 7 b3g 8 b3u 27625 27626 Orbital symmetries: 27627 27628 1 ag 2 ag 3 b1u 4 b3u 5 b2u 27629 6 ag 7 b1u 8 b3u 9 b2u 10 ag 27630 11 b2g 12 b3g 13 b1g 14 ag 15 ag 27631 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 27632 21 b3g 22 b1g 23 ag 24 ag 25 b1u 27633 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 27634 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 27635 36 ag 37 ag 27636 27637 Time after variat. SCF: 3006.7 27638 Time prior to 1st pass: 3006.7 27639 27640 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 27641 Record size in doubles = 12289 No. of grid_pts per rec = 3070 27642 Max. records in memory = 27 Max. recs in file = ********* 27643 27644 27645 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 27646 27647 Symmetry fudging 27648 27649 Memory utilization after 1st SCF pass: 27650 Heap Space remaining (MW): 12.77 12769388 27651 Stack Space remaining (MW): 13.11 13106872 27652 27653 convergence iter energy DeltaE RMS-Dens Diis-err time 27654 ---------------- ----- ----------------- --------- --------- --------- ------ 27655 d= 0,ls=0.0,diis 1 -7234.4830258289 -7.23D+03 2.31D-02 9.48D+00 3008.9 27656 27657 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 27658 27659 Symmetry fudging 27660 d= 0,ls=0.0,diis 2 -7234.4913836270 -8.36D-03 1.23D-02 1.62D-02 3011.2 27661 27662 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 27663 27664 Symmetry fudging 27665 d= 0,ls=0.0,diis 3 -7234.4975043011 -6.12D-03 3.62D-03 6.34D-03 3013.4 27666 27667 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 27668 27669 Symmetry fudging 27670 d= 0,ls=0.0,diis 4 -7234.4981526440 -6.48D-04 9.38D-04 4.95D-05 3015.7 27671 27672 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 27673 27674 Symmetry fudging 27675 d= 0,ls=0.0,diis 5 -7234.4981615914 -8.95D-06 4.46D-04 2.25D-05 3017.9 27676 27677 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 27678 27679 Symmetry fudging 27680 Resetting Diis 27681 d= 0,ls=0.0,diis 6 -7234.4981668007 -5.21D-06 6.62D-05 5.68D-07 3020.2 27682 27683 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 27684 27685 Symmetry fudging 27686 d= 0,ls=0.0,diis 7 -7234.4981671399 -3.39D-07 3.08D-06 5.34D-10 3022.4 27687 27688 27689 Total DFT energy = -7234.498167139925 27690 One electron energy = -9933.011021002450 27691 Coulomb energy = 2880.638965776201 27692 Exchange-Corr. energy = -182.126111913675 27693 Nuclear repulsion energy = 0.000000000000 27694 27695 Numeric. integr. density = 54.000000160425 27696 27697 Total iterative time = 15.7s 27698 27699 27700 27701 Occupations of the irreducible representations 27702 ---------------------------------------------- 27703 27704 irrep alpha beta 27705 -------- -------- -------- 27706 ag 9.0 9.0 27707 au 0.0 0.0 27708 b1g 2.0 2.0 27709 b1u 4.0 4.0 27710 b2g 2.0 2.0 27711 b2u 4.0 4.0 27712 b3g 2.0 2.0 27713 b3u 4.0 4.0 27714 27715 27716 DFT Final Molecular Orbital Analysis 27717 ------------------------------------ 27718 27719 Vector 17 Occ=2.000000D+00 E=-5.143203D+00 Symmetry=b3u 27720 MO Center= -3.9D-10, 1.9D-19, -2.3D-19, r^2= 1.9D-01 27721 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27722 ----- ------------ --------------- ----- ------------ --------------- 27723 13 1.189693 5 Xe px 10 0.732375 5 Xe px 27724 7 -0.214925 5 Xe px 27725 27726 Vector 18 Occ=2.000000D+00 E=-5.143201D+00 Symmetry=b2u 27727 MO Center= -1.7D-19, 3.4D-10, -1.7D-19, r^2= 1.9D-01 27728 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27729 ----- ------------ --------------- ----- ------------ --------------- 27730 14 1.189693 5 Xe py 11 0.732375 5 Xe py 27731 8 -0.214925 5 Xe py 27732 27733 Vector 19 Occ=2.000000D+00 E=-2.350470D+00 Symmetry=ag 27734 MO Center= -7.7D-25, 2.6D-25, 1.1D-24, r^2= 2.5D-01 27735 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27736 ----- ------------ --------------- ----- ------------ --------------- 27737 33 1.041650 5 Xe dzz 28 -0.762526 5 Xe dxx 27738 27 -0.417104 5 Xe dzz 22 0.305336 5 Xe dxx 27739 31 -0.279123 5 Xe dyy 27740 27741 Vector 20 Occ=2.000000D+00 E=-2.350470D+00 Symmetry=b2g 27742 MO Center= -1.5D-20, -1.6D-30, -1.5D-20, r^2= 2.5D-01 27743 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27744 ----- ------------ --------------- ----- ------------ --------------- 27745 30 1.867828 5 Xe dxz 24 -0.747928 5 Xe dxz 27746 27747 Vector 21 Occ=2.000000D+00 E=-2.350468D+00 Symmetry=b3g 27748 MO Center= 1.6D-30, 1.3D-20, -1.1D-20, r^2= 2.5D-01 27749 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27750 ----- ------------ --------------- ----- ------------ --------------- 27751 32 1.867828 5 Xe dyz 26 -0.747928 5 Xe dyz 27752 27753 Vector 22 Occ=2.000000D+00 E=-2.350467D+00 Symmetry=b1g 27754 MO Center= -1.1D-20, 1.3D-20, 1.6D-30, r^2= 2.5D-01 27755 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27756 ----- ------------ --------------- ----- ------------ --------------- 27757 29 1.867828 5 Xe dxy 23 -0.747928 5 Xe dxy 27758 27759 Vector 23 Occ=2.000000D+00 E=-2.350467D+00 Symmetry=ag 27760 MO Center= 4.0D-25, 4.7D-25, 1.4D-25, r^2= 2.5D-01 27761 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27762 ----- ------------ --------------- ----- ------------ --------------- 27763 31 1.041642 5 Xe dyy 28 -0.762549 5 Xe dxx 27764 25 -0.417101 5 Xe dyy 22 0.305345 5 Xe dxx 27765 33 -0.279093 5 Xe dzz 27766 27767 Vector 24 Occ=2.000000D+00 E=-6.940698D-01 Symmetry=ag 27768 MO Center= -1.1D-10, 1.1D-10, -1.1D-10, r^2= 1.2D+00 27769 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27770 ----- ------------ --------------- ----- ------------ --------------- 27771 5 0.705266 5 Xe s 4 0.643359 5 Xe s 27772 6 -0.421825 5 Xe s 3 -0.291064 5 Xe s 27773 27774 Vector 25 Occ=2.000000D+00 E=-3.310464D-01 Symmetry=b1u 27775 MO Center= 5.3D-20, -5.4D-20, 1.0D-10, r^2= 1.7D+00 27776 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27777 ----- ------------ --------------- ----- ------------ --------------- 27778 18 0.952142 5 Xe pz 15 0.563645 5 Xe pz 27779 12 0.254562 5 Xe pz 21 0.226005 5 Xe pz 27780 27781 Vector 26 Occ=2.000000D+00 E=-3.310358D-01 Symmetry=b3u 27782 MO Center= 9.9D-11, -5.3D-20, 5.0D-20, r^2= 1.7D+00 27783 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27784 ----- ------------ --------------- ----- ------------ --------------- 27785 16 0.952164 5 Xe px 13 0.563654 5 Xe px 27786 10 0.254566 5 Xe px 19 0.225981 5 Xe px 27787 27788 Vector 27 Occ=2.000000D+00 E=-3.310251D-01 Symmetry=b2u 27789 MO Center= 5.7D-20, -9.6D-11, 5.6D-20, r^2= 1.7D+00 27790 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27791 ----- ------------ --------------- ----- ------------ --------------- 27792 17 0.952185 5 Xe py 14 0.563662 5 Xe py 27793 11 0.254569 5 Xe py 20 0.225957 5 Xe py 27794 27795 Vector 28 Occ=0.000000D+00 E= 1.259240D-01 Symmetry=ag 27796 MO Center= -3.4D-09, 9.3D-10, 2.8D-10, r^2= 4.2D+00 27797 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27798 ----- ------------ --------------- ----- ------------ --------------- 27799 6 4.886659 5 Xe s 5 1.747467 5 Xe s 27800 34 -1.199189 5 Xe dxx 37 -1.199278 5 Xe dyy 27801 39 -1.199099 5 Xe dzz 4 0.730149 5 Xe s 27802 28 0.651697 5 Xe dxx 31 0.651667 5 Xe dyy 27803 33 0.651728 5 Xe dzz 3 -0.388434 5 Xe s 27804 27805 Vector 29 Occ=0.000000D+00 E= 1.651500D-01 Symmetry=b1u 27806 MO Center= 1.0D-20, -1.1D-20, -2.7D-10, r^2= 5.0D+00 27807 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27808 ----- ------------ --------------- ----- ------------ --------------- 27809 21 1.341110 5 Xe pz 18 -1.208800 5 Xe pz 27810 15 -0.485520 5 Xe pz 12 -0.207857 5 Xe pz 27811 27812 Vector 30 Occ=0.000000D+00 E= 1.651820D-01 Symmetry=b3u 27813 MO Center= 3.4D-09, -4.9D-20, 6.1D-20, r^2= 5.0D+00 27814 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27815 ----- ------------ --------------- ----- ------------ --------------- 27816 19 1.341114 5 Xe px 16 -1.208783 5 Xe px 27817 13 -0.485510 5 Xe px 10 -0.207852 5 Xe px 27818 27819 Vector 31 Occ=0.000000D+00 E= 1.652140D-01 Symmetry=b2u 27820 MO Center= 2.7D-20, -9.4D-10, 2.6D-20, r^2= 5.0D+00 27821 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27822 ----- ------------ --------------- ----- ------------ --------------- 27823 20 1.341118 5 Xe py 17 -1.208766 5 Xe py 27824 14 -0.485500 5 Xe py 11 -0.207848 5 Xe py 27825 27826 Vector 32 Occ=0.000000D+00 E= 2.430497D-01 Symmetry=ag 27827 MO Center= 3.8D-26, 5.7D-27, 2.7D-26, r^2= 1.9D+00 27828 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27829 ----- ------------ --------------- ----- ------------ --------------- 27830 39 1.013831 5 Xe dzz 34 -0.742065 5 Xe dxx 27831 33 0.343776 5 Xe dzz 37 -0.271475 5 Xe dyy 27832 28 -0.251774 5 Xe dxx 27833 27834 Vector 33 Occ=0.000000D+00 E= 2.430512D-01 Symmetry=b2g 27835 MO Center= 2.1D-35, -1.7D-36, -1.4D-34, r^2= 1.9D+00 27836 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27837 ----- ------------ --------------- ----- ------------ --------------- 27838 36 1.817807 5 Xe dxz 30 0.616549 5 Xe dxz 27839 24 -0.219482 5 Xe dxz 27840 27841 Vector 34 Occ=0.000000D+00 E= 2.430593D-01 Symmetry=b3g 27842 MO Center= -1.7D-38, 4.6D-36, 1.7D-35, r^2= 1.9D+00 27843 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27844 ----- ------------ --------------- ----- ------------ --------------- 27845 38 1.817807 5 Xe dyz 32 0.616549 5 Xe dyz 27846 26 -0.219481 5 Xe dyz 27847 27848 Vector 35 Occ=0.000000D+00 E= 2.430674D-01 Symmetry=b1g 27849 MO Center= -7.8D-35, 2.3D-34, -1.3D-36, r^2= 1.9D+00 27850 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27851 ----- ------------ --------------- ----- ------------ --------------- 27852 35 1.817807 5 Xe dxy 29 0.616548 5 Xe dxy 27853 23 -0.219481 5 Xe dxy 27854 27855 Vector 36 Occ=0.000000D+00 E= 2.430689D-01 Symmetry=ag 27856 MO Center= -1.4D-25, 2.0D-26, 7.5D-27, r^2= 1.9D+00 27857 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27858 ----- ------------ --------------- ----- ------------ --------------- 27859 37 1.013670 5 Xe dyy 34 -0.742168 5 Xe dxx 27860 31 0.343895 5 Xe dyy 39 -0.271792 5 Xe dzz 27861 28 -0.251635 5 Xe dxx 27862 27863 Vector 37 Occ=0.000000D+00 E= 1.094219D+00 Symmetry=ag 27864 MO Center= -8.2D-24, 3.6D-24, 1.7D-25, r^2= 2.8D+00 27865 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27866 ----- ------------ --------------- ----- ------------ --------------- 27867 6 5.864784 5 Xe s 34 -2.751616 5 Xe dxx 27868 37 -2.751622 5 Xe dyy 39 -2.751610 5 Xe dzz 27869 28 1.483412 5 Xe dxx 31 1.483410 5 Xe dyy 27870 33 1.483414 5 Xe dzz 5 -1.306566 5 Xe s 27871 4 1.211205 5 Xe s 2 -0.154118 5 Xe s 27872 27873 27874 center of mass 27875 -------------- 27876 x = 0.00000000 y = 0.00000000 z = 0.00000000 27877 27878 moments of inertia (a.u.) 27879 ------------------ 27880 0.000000000000 0.000000000000 0.000000000000 27881 0.000000000000 0.000000000000 0.000000000000 27882 0.000000000000 0.000000000000 0.000000000000 27883 27884 Multipole analysis of the density 27885 --------------------------------- 27886 27887 L x y z total alpha beta nuclear 27888 - - - - ----- ----- ---- ------- 27889 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 27890 27891 1 1 0 0 0.000000 0.000000 0.000000 0.000000 27892 1 0 1 0 0.000000 0.000000 0.000000 0.000000 27893 1 0 0 1 0.000000 0.000000 0.000000 0.000000 27894 27895 2 2 0 0 -20.510560 -10.255280 -10.255280 0.000000 27896 2 1 1 0 0.000000 0.000000 0.000000 0.000000 27897 2 1 0 1 0.000000 0.000000 0.000000 0.000000 27898 2 0 2 0 -20.510359 -10.255180 -10.255180 0.000000 27899 2 0 1 1 0.000000 0.000000 0.000000 0.000000 27900 2 0 0 2 -20.510760 -10.255380 -10.255380 0.000000 27901 27902 NWChem TDDFT Module 27903 ------------------- 27904 27905 27906 General Information 27907 ------------------- 27908 No. of orbitals : 78 27909 Alpha orbitals : 39 27910 Beta orbitals : 39 27911 Alpha frozen cores : 0 27912 Beta frozen cores : 0 27913 Alpha frozen virtuals : 0 27914 Beta frozen virtuals : 0 27915 Spin multiplicity : 1 27916 Number of AO functions : 39 27917 Use of symmetry is : off 27918 Symmetry adaption is : on 27919 Schwarz screening : 0.10D-07 27920 27921 XC Information 27922 -------------- 27923 HCTHP1/4 Method XC Functional 27924 HCTHP1/4 Exchange Functional 1.00 27925 HCTHP1/4 Correlation Functional 1.00 27926 27927 TDDFT Information 27928 ----------------- 27929 Calculation type : Tamm-Dancoff TDDFT 27930 Wavefunction type : Restricted singlets & triplets 27931 No. of electrons : 54 27932 Alpha electrons : 27 27933 Beta electrons : 27 27934 No. of roots : 1 27935 Max subspacesize : 4200 27936 Max iterations : 100 27937 Target root : 1 27938 Target symmetry : none 27939 Symmetry restriction : off 27940 Algorithm : Optimal 27941 Davidson threshold : 0.10D-03 27942 27943 Memory Information 27944 ------------------ 27945 Available GA space size is 26212879 doubles 27946 Available MA space size is 26208370 doubles 27947 Length of a trial vector is 324 27948 Algorithm : Incore multiple tensor contraction 27949 Estimated peak GA usage is 4099455 doubles 27950 Estimated peak MA usage is 600 doubles 27951 27952 1 smallest eigenvalue differences (eV) 27953-------------------------------------------------------- 27954 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 27955-------------------------------------------------------- 27956 1 1 27 28 b2u -0.331 0.126 12.434 27957-------------------------------------------------------- 27958 27959 Entering Davidson iterations 27960 Restricted singlet excited states 27961 27962 Iter NTrls NConv DeltaV DeltaE Time 27963 ---- ------ ------ --------- --------- --------- 27964 1 1 0 0.20E-01 0.10+100 3.5 27965 2 2 0 0.12E-01 0.44E-03 3.5 27966 3 3 0 0.14E-03 0.14E-03 3.5 27967 4 4 1 0.17E-05 0.65E-08 3.5 27968 ---- ------ ------ --------- --------- --------- 27969 Convergence criterion met 27970 27971 Ground state ag -7234.498167139925 a.u. 27972 27973 ---------------------------------------------------------------------------- 27974 Root 1 singlet b2u 0.465653821 a.u. 12.6711 eV 27975 ---------------------------------------------------------------------------- 27976 Transition Moments X 0.00000 Y -1.01428 Z 0.00000 27977 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 27978 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 27979 Dipole Oscillator Strength 0.31937 27980 27981 Occ. 27 b2u --- Virt. 28 ag 0.99926 27982 27983 Target root = 1 27984 Target symmetry = none 27985 Ground state energy = -7234.498167139925 27986 Excitation energy = 0.465653820626 27987 Excited state energy = -7234.032513319298 27988 27989 27990 1 smallest eigenvalue differences (eV) 27991-------------------------------------------------------- 27992 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 27993-------------------------------------------------------- 27994 1 1 27 28 b2u -0.331 0.126 12.434 27995-------------------------------------------------------- 27996 27997 Entering Davidson iterations 27998 Restricted triplet excited states 27999 28000 Iter NTrls NConv DeltaV DeltaE Time 28001 ---- ------ ------ --------- --------- --------- 28002 1 1 0 0.19E-01 0.10+100 3.5 28003 2 2 0 0.55E-02 0.95E-03 3.5 28004 3 3 0 0.23E-03 0.11E-03 3.5 28005 4 4 1 0.42E-06 0.43E-07 3.5 28006 ---- ------ ------ --------- --------- --------- 28007 Convergence criterion met 28008 28009 Ground state ag -7234.498167139925 a.u. 28010 28011 ---------------------------------------------------------------------------- 28012 Root 1 triplet b2u 0.442307429 a.u. 12.0358 eV 28013 ---------------------------------------------------------------------------- 28014 Transition Moments Spin forbidden 28015 Oscillator Strength Spin forbidden 28016 28017 Occ. 25 b1u --- Virt. 34 b3g 0.05431 28018 Occ. 26 b3u --- Virt. 35 b1g 0.05430 28019 Occ. 27 b2u --- Virt. 28 ag 0.99468 28020 Occ. 27 b2u --- Virt. 36 ag 0.06054 28021 28022 Target root = 1 28023 Target symmetry = none 28024 Ground state energy = -7234.498167139925 28025 Excitation energy = 0.442307428888 28026 Excited state energy = -7234.055859711037 28027 28028 28029 Task times cpu: 45.8s wall: 46.3s 28030 28031 28032 NWChem Input Module 28033 ------------------- 28034 28035 28036 28037 NWChem DFT Module 28038 ----------------- 28039 28040 28041 28042 28043 Summary of "ao basis" -> "ao basis" (cartesian) 28044 ------------------------------------------------------------------------------ 28045 Tag Description Shells Functions and Types 28046 ---------------- ------------------------------ ------ --------------------- 28047 Xe user specified 14 39 6s5p3d 28048 28049 28050 Symmetry analysis of basis 28051 -------------------------- 28052 28053 ag 15 28054 au 0 28055 b1g 3 28056 b1u 5 28057 b2g 3 28058 b2u 5 28059 b3g 3 28060 b3u 5 28061 28062 Caching 1-el integrals 28063 28064 General Information 28065 ------------------- 28066 SCF calculation type: DFT 28067 Wavefunction type: closed shell. 28068 No. of atoms : 5 28069 No. of electrons : 54 28070 Alpha electrons : 27 28071 Beta electrons : 27 28072 Charge : 0 28073 Spin multiplicity: 1 28074 Use of symmetry is: off; symmetry adaption is: on 28075 Maximum number of iterations: 30 28076 AO basis - number of functions: 39 28077 number of shells: 14 28078 Convergence on energy requested: 1.00D-06 28079 Convergence on density requested: 1.00D-05 28080 Convergence on gradient requested: 5.00D-04 28081 28082 XC Information 28083 -------------- 28084 Slater Exchange Functional 1.000 local 28085 KT1 gradient correction 1.000 non-local 28086 Perdew 1991 LDA Correlation Functional 1.000 local 28087 28088 Grid Information 28089 ---------------- 28090 Grid used for XC integration: medium 28091 Radial quadrature: Mura-Knowles 28092 Angular quadrature: Lebedev. 28093 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 28094 --- ---------- --------- --------- --------- 28095 bq 0.00 0 0.0 0 28096 Xe 1.40 123 6.0 590 28097 Grid pruning is: on 28098 Number of quadrature shells: 123 28099 Spatial weights used: Erf1 28100 28101 Convergence Information 28102 ----------------------- 28103 Convergence aids based upon iterative change in 28104 total energy or number of iterations. 28105 Levelshifting, if invoked, occurs when the 28106 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 28107 DIIS, if invoked, will attempt to extrapolate 28108 using up to (NFOCK): 10 stored Fock matrices. 28109 28110 Damping( 0%) Levelshifting(0.5) DIIS 28111 --------------- ------------------- --------------- 28112 dE on: start ASAP start 28113 dE off: 2 iters 30 iters 30 iters 28114 28115 28116 Screening Tolerance Information 28117 ------------------------------- 28118 Density screening/tol_rho: 1.00D-10 28119 AO Gaussian exp screening on grid/accAOfunc: 14 28120 CD Gaussian exp screening on grid/accCDfunc: 20 28121 XC Gaussian exp screening on grid/accXCfunc: 20 28122 Schwarz screening/accCoul: 1.00D-08 28123 28124 28125 Superposition of Atomic Density Guess 28126 ------------------------------------- 28127 28128 Sum of atomic energies: -7231.25406038 28129 28130 Non-variational initial energy 28131 ------------------------------ 28132 28133 Total energy = -7231.254059 28134 1-e energy = -9930.471514 28135 2-e energy = 2699.217456 28136 HOMO = -0.458175 28137 LUMO = 0.296206 28138 28139 28140 Symmetry analysis of molecular orbitals - initial 28141 ------------------------------------------------- 28142 28143 Numbering of irreducible representations: 28144 28145 1 ag 2 au 3 b1g 4 b1u 5 b2g 28146 6 b2u 7 b3g 8 b3u 28147 28148 Orbital symmetries: 28149 28150 1 ag 2 ag 3 b1u 4 b3u 5 b2u 28151 6 ag 7 b1u 8 b3u 9 b2u 10 ag 28152 11 b2g 12 b3g 13 b1g 14 ag 15 ag 28153 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 28154 21 b3g 22 b1g 23 ag 24 ag 25 b1u 28155 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 28156 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 28157 36 ag 37 ag 28158 28159 Time after variat. SCF: 3052.5 28160 Time prior to 1st pass: 3052.5 28161 28162 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 28163 Record size in doubles = 12289 No. of grid_pts per rec = 3070 28164 Max. records in memory = 27 Max. recs in file = ********* 28165 28166 28167 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 28168 28169 Symmetry fudging 28170 28171 Memory utilization after 1st SCF pass: 28172 Heap Space remaining (MW): 12.77 12769388 28173 Stack Space remaining (MW): 13.11 13106872 28174 28175 convergence iter energy DeltaE RMS-Dens Diis-err time 28176 ---------------- ----- ----------------- --------- --------- --------- ------ 28177 d= 0,ls=0.0,diis 1 -7242.1461475296 -7.24D+03 1.40D-02 1.22D+00 3054.4 28178 28179 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 28180 28181 Symmetry fudging 28182 d= 0,ls=0.0,diis 2 -7242.1489954001 -2.85D-03 3.00D-03 1.07D-03 3056.2 28183 28184 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 28185 28186 Symmetry fudging 28187 d= 0,ls=0.0,diis 3 -7242.1490513795 -5.60D-05 1.36D-03 5.96D-04 3058.1 28188 28189 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 28190 28191 Symmetry fudging 28192 d= 0,ls=0.0,diis 4 -7242.1491419558 -9.06D-05 4.67D-05 3.78D-07 3060.0 28193 28194 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 28195 28196 Symmetry fudging 28197 d= 0,ls=0.0,diis 5 -7242.1491420395 -8.37D-08 6.39D-06 1.05D-08 3061.8 28198 28199 28200 Total DFT energy = -7242.149142039500 28201 One electron energy = -9931.506264566613 28202 Coulomb energy = 2879.130542648563 28203 Exchange-Corr. energy = -189.773420121450 28204 Nuclear repulsion energy = 0.000000000000 28205 28206 Numeric. integr. density = 54.000000168042 28207 28208 Total iterative time = 9.4s 28209 28210 28211 28212 Occupations of the irreducible representations 28213 ---------------------------------------------- 28214 28215 irrep alpha beta 28216 -------- -------- -------- 28217 ag 9.0 9.0 28218 au 0.0 0.0 28219 b1g 2.0 2.0 28220 b1u 4.0 4.0 28221 b2g 2.0 2.0 28222 b2u 4.0 4.0 28223 b3g 2.0 2.0 28224 b3u 4.0 4.0 28225 28226 28227 DFT Final Molecular Orbital Analysis 28228 ------------------------------------ 28229 28230 Vector 17 Occ=2.000000D+00 E=-5.129008D+00 Symmetry=b3u 28231 MO Center= -5.9D-10, 4.3D-19, -5.0D-19, r^2= 1.9D-01 28232 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28233 ----- ------------ --------------- ----- ------------ --------------- 28234 13 1.190820 5 Xe px 10 0.731534 5 Xe px 28235 7 -0.214341 5 Xe px 28236 28237 Vector 18 Occ=2.000000D+00 E=-5.129006D+00 Symmetry=b2u 28238 MO Center= -3.8D-19, 5.2D-10, -3.8D-19, r^2= 1.9D-01 28239 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28240 ----- ------------ --------------- ----- ------------ --------------- 28241 14 1.190820 5 Xe py 11 0.731534 5 Xe py 28242 8 -0.214341 5 Xe py 28243 28244 Vector 19 Occ=2.000000D+00 E=-2.319620D+00 Symmetry=ag 28245 MO Center= -1.0D-17, 1.2D-18, -2.0D-17, r^2= 2.5D-01 28246 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28247 ----- ------------ --------------- ----- ------------ --------------- 28248 33 1.041808 5 Xe dzz 28 -0.762664 5 Xe dxx 28249 27 -0.416773 5 Xe dzz 22 0.305102 5 Xe dxx 28250 31 -0.279143 5 Xe dyy 28251 28252 Vector 20 Occ=2.000000D+00 E=-2.319620D+00 Symmetry=b2g 28253 MO Center= -3.6D-17, -8.6D-27, -3.6D-17, r^2= 2.5D-01 28254 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28255 ----- ------------ --------------- ----- ------------ --------------- 28256 30 1.868122 5 Xe dxz 24 -0.747338 5 Xe dxz 28257 28258 Vector 21 Occ=2.000000D+00 E=-2.319619D+00 Symmetry=b3g 28259 MO Center= 7.4D-27, 3.0D-17, -3.0D-17, r^2= 2.5D-01 28260 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28261 ----- ------------ --------------- ----- ------------ --------------- 28262 32 1.868122 5 Xe dyz 26 -0.747338 5 Xe dyz 28263 28264 Vector 22 Occ=2.000000D+00 E=-2.319617D+00 Symmetry=b1g 28265 MO Center= -3.0D-17, 3.0D-17, 7.4D-27, r^2= 2.5D-01 28266 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28267 ----- ------------ --------------- ----- ------------ --------------- 28268 29 1.868122 5 Xe dxy 23 -0.747338 5 Xe dxy 28269 28270 Vector 23 Occ=2.000000D+00 E=-2.319617D+00 Symmetry=ag 28271 MO Center= -1.3D-17, 1.6D-17, -2.3D-18, r^2= 2.5D-01 28272 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28273 ----- ------------ --------------- ----- ------------ --------------- 28274 31 1.041812 5 Xe dyy 28 -0.762652 5 Xe dxx 28275 25 -0.416774 5 Xe dyy 22 0.305097 5 Xe dxx 28276 33 -0.279161 5 Xe dzz 28277 28278 Vector 24 Occ=2.000000D+00 E=-6.656100D-01 Symmetry=ag 28279 MO Center= -4.0D-11, 4.2D-11, -4.2D-11, r^2= 1.2D+00 28280 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28281 ----- ------------ --------------- ----- ------------ --------------- 28282 5 0.687646 5 Xe s 4 0.627238 5 Xe s 28283 6 -0.442284 5 Xe s 3 -0.281998 5 Xe s 28284 28285 Vector 25 Occ=2.000000D+00 E=-3.075542D-01 Symmetry=b1u 28286 MO Center= 3.0D-20, -3.1D-20, 2.4D-11, r^2= 1.8D+00 28287 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28288 ----- ------------ --------------- ----- ------------ --------------- 28289 18 0.930819 5 Xe pz 15 0.553662 5 Xe pz 28290 12 0.249624 5 Xe pz 21 0.249462 5 Xe pz 28291 28292 Vector 26 Occ=2.000000D+00 E=-3.075433D-01 Symmetry=b3u 28293 MO Center= 2.3D-11, -3.1D-20, 2.9D-20, r^2= 1.8D+00 28294 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28295 ----- ------------ --------------- ----- ------------ --------------- 28296 16 0.930842 5 Xe px 13 0.553671 5 Xe px 28297 10 0.249628 5 Xe px 19 0.249436 5 Xe px 28298 28299 Vector 27 Occ=2.000000D+00 E=-3.075324D-01 Symmetry=b2u 28300 MO Center= 3.0D-20, -2.6D-11, 2.9D-20, r^2= 1.8D+00 28301 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28302 ----- ------------ --------------- ----- ------------ --------------- 28303 17 0.930865 5 Xe py 14 0.553681 5 Xe py 28304 11 0.249631 5 Xe py 20 0.249411 5 Xe py 28305 28306 Vector 28 Occ=0.000000D+00 E= 1.392346D-01 Symmetry=ag 28307 MO Center= -1.2D-09, -9.8D-11, 5.1D-10, r^2= 4.2D+00 28308 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28309 ----- ------------ --------------- ----- ------------ --------------- 28310 6 4.902691 5 Xe s 5 1.756483 5 Xe s 28311 34 -1.207810 5 Xe dxx 37 -1.207894 5 Xe dyy 28312 39 -1.207726 5 Xe dzz 4 0.719946 5 Xe s 28313 28 0.647068 5 Xe dxx 31 0.647040 5 Xe dyy 28314 33 0.647097 5 Xe dzz 3 -0.387440 5 Xe s 28315 28316 Vector 29 Occ=0.000000D+00 E= 1.828456D-01 Symmetry=b1u 28317 MO Center= -7.0D-21, 5.9D-21, -5.1D-10, r^2= 5.0D+00 28318 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28319 ----- ------------ --------------- ----- ------------ --------------- 28320 21 -1.336945 5 Xe pz 18 1.225287 5 Xe pz 28321 15 0.494319 5 Xe pz 12 0.211334 5 Xe pz 28322 28323 Vector 30 Occ=0.000000D+00 E= 1.828774D-01 Symmetry=b3u 28324 MO Center= 1.2D-09, -1.1D-20, 1.4D-20, r^2= 5.0D+00 28325 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28326 ----- ------------ --------------- ----- ------------ --------------- 28327 19 -1.336949 5 Xe px 16 1.225269 5 Xe px 28328 13 0.494308 5 Xe px 10 0.211329 5 Xe px 28329 28330 Vector 31 Occ=0.000000D+00 E= 1.829093D-01 Symmetry=b2u 28331 MO Center= -6.2D-22, 9.7D-11, -6.5D-22, r^2= 5.0D+00 28332 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28333 ----- ------------ --------------- ----- ------------ --------------- 28334 20 -1.336954 5 Xe py 17 1.225252 5 Xe py 28335 14 0.494298 5 Xe py 11 0.211324 5 Xe py 28336 28337 Vector 32 Occ=0.000000D+00 E= 2.619161D-01 Symmetry=ag 28338 MO Center= 2.1D-18, -2.8D-19, 4.6D-18, r^2= 1.9D+00 28339 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28340 ----- ------------ --------------- ----- ------------ --------------- 28341 39 1.013835 5 Xe dzz 34 -0.742061 5 Xe dxx 28342 33 0.343312 5 Xe dzz 37 -0.271500 5 Xe dyy 28343 28 -0.251423 5 Xe dxx 28344 28345 Vector 33 Occ=0.000000D+00 E= 2.619176D-01 Symmetry=b2g 28346 MO Center= 8.4D-18, 2.8D-28, 8.5D-18, r^2= 1.9D+00 28347 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28348 ----- ------------ --------------- ----- ------------ --------------- 28349 36 1.817816 5 Xe dxz 30 0.615708 5 Xe dxz 28350 24 -0.218938 5 Xe dxz 28351 28352 Vector 34 Occ=0.000000D+00 E= 2.619256D-01 Symmetry=b3g 28353 MO Center= -3.2D-28, -7.1D-18, 7.1D-18, r^2= 1.9D+00 28354 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28355 ----- ------------ --------------- ----- ------------ --------------- 28356 38 1.817816 5 Xe dyz 32 0.615707 5 Xe dyz 28357 26 -0.218938 5 Xe dyz 28358 28359 Vector 35 Occ=0.000000D+00 E= 2.619336D-01 Symmetry=b1g 28360 MO Center= 7.1D-18, -7.1D-18, -3.6D-28, r^2= 1.9D+00 28361 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28362 ----- ------------ --------------- ----- ------------ --------------- 28363 35 1.817816 5 Xe dxy 29 0.615707 5 Xe dxy 28364 23 -0.218938 5 Xe dxy 28365 28366 Vector 36 Occ=0.000000D+00 E= 2.619351D-01 Symmetry=ag 28367 MO Center= 2.9D-18, -3.9D-18, 5.4D-19, r^2= 1.9D+00 28368 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28369 ----- ------------ --------------- ----- ------------ --------------- 28370 37 1.013676 5 Xe dyy 34 -0.742180 5 Xe dxx 28371 31 0.343420 5 Xe dyy 39 -0.271770 5 Xe dzz 28372 28 -0.251300 5 Xe dxx 28373 28374 Vector 37 Occ=0.000000D+00 E= 1.119967D+00 Symmetry=ag 28375 MO Center= 7.8D-19, -7.5D-19, 8.2D-19, r^2= 2.8D+00 28376 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28377 ----- ------------ --------------- ----- ------------ --------------- 28378 6 5.856625 5 Xe s 34 -2.753377 5 Xe dxx 28379 37 -2.753383 5 Xe dyy 39 -2.753371 5 Xe dzz 28380 28 1.504475 5 Xe dxx 31 1.504473 5 Xe dyy 28381 33 1.504477 5 Xe dzz 5 -1.334902 5 Xe s 28382 4 1.250167 5 Xe s 2 -0.153597 5 Xe s 28383 28384 28385 center of mass 28386 -------------- 28387 x = 0.00000000 y = 0.00000000 z = 0.00000000 28388 28389 moments of inertia (a.u.) 28390 ------------------ 28391 0.000000000000 0.000000000000 0.000000000000 28392 0.000000000000 0.000000000000 0.000000000000 28393 0.000000000000 0.000000000000 0.000000000000 28394 28395 Multipole analysis of the density 28396 --------------------------------- 28397 28398 L x y z total alpha beta nuclear 28399 - - - - ----- ----- ---- ------- 28400 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 28401 28402 1 1 0 0 0.000000 0.000000 0.000000 0.000000 28403 1 0 1 0 0.000000 0.000000 0.000000 0.000000 28404 1 0 0 1 0.000000 0.000000 0.000000 0.000000 28405 28406 2 2 0 0 -20.903695 -10.451848 -10.451848 0.000000 28407 2 1 1 0 0.000000 0.000000 0.000000 0.000000 28408 2 1 0 1 0.000000 0.000000 0.000000 0.000000 28409 2 0 2 0 -20.903479 -10.451740 -10.451740 0.000000 28410 2 0 1 1 0.000000 0.000000 0.000000 0.000000 28411 2 0 0 2 -20.903911 -10.451955 -10.451955 0.000000 28412 28413 NWChem TDDFT Module 28414 ------------------- 28415 28416 28417 General Information 28418 ------------------- 28419 No. of orbitals : 78 28420 Alpha orbitals : 39 28421 Beta orbitals : 39 28422 Alpha frozen cores : 0 28423 Beta frozen cores : 0 28424 Alpha frozen virtuals : 0 28425 Beta frozen virtuals : 0 28426 Spin multiplicity : 1 28427 Number of AO functions : 39 28428 Use of symmetry is : off 28429 Symmetry adaption is : on 28430 Schwarz screening : 0.10D-07 28431 28432 XC Information 28433 -------------- 28434 Slater Exchange Functional 1.00 local 28435 KT1 gradient correction 1.00 non-local 28436 Perdew 1991 LDA Correlation Functional 1.00 local 28437 28438 TDDFT Information 28439 ----------------- 28440 Calculation type : Tamm-Dancoff TDDFT 28441 Wavefunction type : Restricted singlets & triplets 28442 No. of electrons : 54 28443 Alpha electrons : 27 28444 Beta electrons : 27 28445 No. of roots : 1 28446 Max subspacesize : 4200 28447 Max iterations : 100 28448 Target root : 1 28449 Target symmetry : none 28450 Symmetry restriction : off 28451 Algorithm : Optimal 28452 Davidson threshold : 0.10D-03 28453 28454 Memory Information 28455 ------------------ 28456 Available GA space size is 26212879 doubles 28457 Available MA space size is 26208370 doubles 28458 Length of a trial vector is 324 28459 Algorithm : Incore multiple tensor contraction 28460 Estimated peak GA usage is 4099455 doubles 28461 Estimated peak MA usage is 600 doubles 28462 28463 1 smallest eigenvalue differences (eV) 28464-------------------------------------------------------- 28465 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 28466-------------------------------------------------------- 28467 1 1 27 28 b2u -0.308 0.139 12.157 28468-------------------------------------------------------- 28469 28470 Entering Davidson iterations 28471 Restricted singlet excited states 28472 28473 Iter NTrls NConv DeltaV DeltaE Time 28474 ---- ------ ------ --------- --------- --------- 28475 1 1 0 0.22E-01 0.10+100 3.3 28476 2 2 0 0.13E-01 0.61E-03 3.3 28477 3 3 0 0.17E-03 0.18E-03 3.3 28478 4 4 1 0.18E-05 0.12E-07 3.3 28479 ---- ------ ------ --------- --------- --------- 28480 Convergence criterion met 28481 28482 Ground state ag -7242.149142039500 a.u. 28483 28484 ---------------------------------------------------------------------------- 28485 Root 1 singlet b2u 0.455849637 a.u. 12.4043 eV 28486 ---------------------------------------------------------------------------- 28487 Transition Moments X 0.00000 Y 1.03269 Z 0.00000 28488 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 28489 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 28490 Dipole Oscillator Strength 0.32410 28491 28492 Occ. 27 b2u --- Virt. 28 ag -0.99902 28493 28494 Target root = 1 28495 Target symmetry = none 28496 Ground state energy = -7242.149142039500 28497 Excitation energy = 0.455849637243 28498 Excited state energy = -7241.693292402257 28499 28500 28501 1 smallest eigenvalue differences (eV) 28502-------------------------------------------------------- 28503 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 28504-------------------------------------------------------- 28505 1 1 27 28 b2u -0.308 0.139 12.157 28506-------------------------------------------------------- 28507 28508 Entering Davidson iterations 28509 Restricted triplet excited states 28510 28511 Iter NTrls NConv DeltaV DeltaE Time 28512 ---- ------ ------ --------- --------- --------- 28513 1 1 0 0.11E-01 0.10+100 3.3 28514 2 2 0 0.71E-03 0.22E-03 3.3 28515 3 3 1 0.52E-04 0.28E-05 3.3 28516 ---- ------ ------ --------- --------- --------- 28517 Convergence criterion met 28518 28519 Ground state ag -7242.149142039500 a.u. 28520 28521 ---------------------------------------------------------------------------- 28522 Root 1 triplet b2u 0.436792158 a.u. 11.8857 eV 28523 ---------------------------------------------------------------------------- 28524 Transition Moments Spin forbidden 28525 Oscillator Strength Spin forbidden 28526 28527 Occ. 27 b2u --- Virt. 28 ag 0.99957 28528 28529 Target root = 1 28530 Target symmetry = none 28531 Ground state energy = -7242.149142039500 28532 Excitation energy = 0.436792157511 28533 Excited state energy = -7241.712349881988 28534 28535 28536 Task times cpu: 34.8s wall: 35.2s 28537 28538 28539 NWChem Input Module 28540 ------------------- 28541 28542 28543 28544 NWChem DFT Module 28545 ----------------- 28546 28547 28548 28549 28550 Summary of "ao basis" -> "ao basis" (cartesian) 28551 ------------------------------------------------------------------------------ 28552 Tag Description Shells Functions and Types 28553 ---------------- ------------------------------ ------ --------------------- 28554 Xe user specified 14 39 6s5p3d 28555 28556 28557 Symmetry analysis of basis 28558 -------------------------- 28559 28560 ag 15 28561 au 0 28562 b1g 3 28563 b1u 5 28564 b2g 3 28565 b2u 5 28566 b3g 3 28567 b3u 5 28568 28569 Caching 1-el integrals 28570 28571 General Information 28572 ------------------- 28573 SCF calculation type: DFT 28574 Wavefunction type: closed shell. 28575 No. of atoms : 5 28576 No. of electrons : 54 28577 Alpha electrons : 27 28578 Beta electrons : 27 28579 Charge : 0 28580 Spin multiplicity: 1 28581 Use of symmetry is: off; symmetry adaption is: on 28582 Maximum number of iterations: 30 28583 AO basis - number of functions: 39 28584 number of shells: 14 28585 Convergence on energy requested: 1.00D-06 28586 Convergence on density requested: 1.00D-05 28587 Convergence on gradient requested: 5.00D-04 28588 28589 XC Information 28590 -------------- 28591 KT2 Method XC Functional 28592 Slater Exchange Functional 1.072 local 28593 KT1 gradient correction 1.000 non-local 28594 Perdew 1991 LDA Correlation Functional 0.577 local 28595 28596 Grid Information 28597 ---------------- 28598 Grid used for XC integration: medium 28599 Radial quadrature: Mura-Knowles 28600 Angular quadrature: Lebedev. 28601 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 28602 --- ---------- --------- --------- --------- 28603 bq 0.00 0 0.0 0 28604 Xe 1.40 123 6.0 590 28605 Grid pruning is: on 28606 Number of quadrature shells: 123 28607 Spatial weights used: Erf1 28608 28609 Convergence Information 28610 ----------------------- 28611 Convergence aids based upon iterative change in 28612 total energy or number of iterations. 28613 Levelshifting, if invoked, occurs when the 28614 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 28615 DIIS, if invoked, will attempt to extrapolate 28616 using up to (NFOCK): 10 stored Fock matrices. 28617 28618 Damping( 0%) Levelshifting(0.5) DIIS 28619 --------------- ------------------- --------------- 28620 dE on: start ASAP start 28621 dE off: 2 iters 30 iters 30 iters 28622 28623 28624 Screening Tolerance Information 28625 ------------------------------- 28626 Density screening/tol_rho: 1.00D-10 28627 AO Gaussian exp screening on grid/accAOfunc: 14 28628 CD Gaussian exp screening on grid/accCDfunc: 20 28629 XC Gaussian exp screening on grid/accXCfunc: 20 28630 Schwarz screening/accCoul: 1.00D-08 28631 28632 28633 Superposition of Atomic Density Guess 28634 ------------------------------------- 28635 28636 Sum of atomic energies: -7231.25406038 28637 28638 Non-variational initial energy 28639 ------------------------------ 28640 28641 Total energy = -7231.254059 28642 1-e energy = -9930.471514 28643 2-e energy = 2699.217456 28644 HOMO = -0.458175 28645 LUMO = 0.296206 28646 28647 28648 Symmetry analysis of molecular orbitals - initial 28649 ------------------------------------------------- 28650 28651 Numbering of irreducible representations: 28652 28653 1 ag 2 au 3 b1g 4 b1u 5 b2g 28654 6 b2u 7 b3g 8 b3u 28655 28656 Orbital symmetries: 28657 28658 1 ag 2 ag 3 b1u 4 b3u 5 b2u 28659 6 ag 7 b1u 8 b3u 9 b2u 10 ag 28660 11 b2g 12 b3g 13 b1g 14 ag 15 ag 28661 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 28662 21 b3g 22 b1g 23 ag 24 ag 25 b1u 28663 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 28664 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 28665 36 ag 37 ag 28666 28667 Time after variat. SCF: 3087.2 28668 Time prior to 1st pass: 3087.2 28669 28670 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 28671 Record size in doubles = 12289 No. of grid_pts per rec = 3070 28672 Max. records in memory = 27 Max. recs in file = ********* 28673 28674 28675 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 28676 28677 Symmetry fudging 28678 28679 Memory utilization after 1st SCF pass: 28680 Heap Space remaining (MW): 12.77 12769388 28681 Stack Space remaining (MW): 13.11 13106872 28682 28683 convergence iter energy DeltaE RMS-Dens Diis-err time 28684 ---------------- ----- ----------------- --------- --------- --------- ------ 28685 d= 0,ls=0.0,diis 1 -7252.1806512885 -7.25D+03 2.74D-02 2.89D+00 3089.1 28686 28687 !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated 28688 28689 Symmetry fudging 28690 d= 0,ls=0.0,diis 2 -7252.1856246881 -4.97D-03 1.03D-02 1.35D-02 3091.0 28691 28692 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 28693 28694 Symmetry fudging 28695 d= 0,ls=0.0,diis 3 -7252.1864067508 -7.82D-04 4.33D-03 5.65D-03 3092.9 28696 28697 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 28698 28699 Symmetry fudging 28700 d= 0,ls=0.0,diis 4 -7252.1872637148 -8.57D-04 2.12D-04 1.08D-05 3094.7 28701 28702 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 28703 28704 Symmetry fudging 28705 d= 0,ls=0.0,diis 5 -7252.1872660433 -2.33D-06 2.18D-06 2.07D-09 3096.6 28706 28707 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 28708 28709 Symmetry fudging 28710 d= 0,ls=0.0,diis 6 -7252.1872660436 -2.97D-10 1.13D-07 8.24D-12 3098.5 28711 28712 28713 Total DFT energy = -7252.187266043550 28714 One electron energy = -9933.989546889863 28715 Coulomb energy = 2881.715476666709 28716 Exchange-Corr. energy = -199.913195820396 28717 Nuclear repulsion energy = 0.000000000000 28718 28719 Numeric. integr. density = 54.000000163598 28720 28721 Total iterative time = 11.3s 28722 28723 28724 28725 Occupations of the irreducible representations 28726 ---------------------------------------------- 28727 28728 irrep alpha beta 28729 -------- -------- -------- 28730 ag 9.0 9.0 28731 au 0.0 0.0 28732 b1g 2.0 2.0 28733 b1u 4.0 4.0 28734 b2g 2.0 2.0 28735 b2u 4.0 4.0 28736 b3g 2.0 2.0 28737 b3u 4.0 4.0 28738 28739 28740 DFT Final Molecular Orbital Analysis 28741 ------------------------------------ 28742 28743 Vector 17 Occ=2.000000D+00 E=-5.182848D+00 Symmetry=b3u 28744 MO Center= 2.1D-17, 2.8D-27, -3.2D-27, r^2= 1.9D-01 28745 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28746 ----- ------------ --------------- ----- ------------ --------------- 28747 13 1.193547 5 Xe px 10 0.730702 5 Xe px 28748 7 -0.213544 5 Xe px 28749 28750 Vector 18 Occ=2.000000D+00 E=-5.182846D+00 Symmetry=b2u 28751 MO Center= -2.4D-27, -1.8D-17, -2.4D-27, r^2= 1.9D-01 28752 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28753 ----- ------------ --------------- ----- ------------ --------------- 28754 14 1.193547 5 Xe py 11 0.730702 5 Xe py 28755 8 -0.213544 5 Xe py 28756 28757 Vector 19 Occ=2.000000D+00 E=-2.362184D+00 Symmetry=ag 28758 MO Center= -9.5D-18, 1.3D-31, -1.9D-17, r^2= 2.5D-01 28759 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28760 ----- ------------ --------------- ----- ------------ --------------- 28761 33 1.043378 5 Xe dzz 28 -0.763811 5 Xe dxx 28762 27 -0.415399 5 Xe dzz 22 0.304096 5 Xe dxx 28763 31 -0.279566 5 Xe dyy 28764 28765 Vector 20 Occ=2.000000D+00 E=-2.362184D+00 Symmetry=b2g 28766 MO Center= -3.4D-17, -6.1D-43, -3.4D-17, r^2= 2.5D-01 28767 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28768 ----- ------------ --------------- ----- ------------ --------------- 28769 30 1.870937 5 Xe dxz 24 -0.744875 5 Xe dxz 28770 28771 Vector 21 Occ=2.000000D+00 E=-2.362183D+00 Symmetry=b3g 28772 MO Center= -4.5D-30, 2.9D-17, -3.4D-27, r^2= 2.5D-01 28773 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28774 ----- ------------ --------------- ----- ------------ --------------- 28775 32 1.870938 5 Xe dyz 26 -0.744875 5 Xe dyz 28776 28777 Vector 22 Occ=2.000000D+00 E=-2.362181D+00 Symmetry=b1g 28778 MO Center= -3.4D-27, 2.9D-17, -4.5D-30, r^2= 2.5D-01 28779 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28780 ----- ------------ --------------- ----- ------------ --------------- 28781 29 1.870938 5 Xe dxy 23 -0.744875 5 Xe dxy 28782 28783 Vector 23 Occ=2.000000D+00 E=-2.362181D+00 Symmetry=ag 28784 MO Center= -1.3D-17, -7.6D-31, -2.2D-18, r^2= 2.5D-01 28785 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28786 ----- ------------ --------------- ----- ------------ --------------- 28787 31 1.043381 5 Xe dyy 28 -0.763803 5 Xe dxx 28788 25 -0.415401 5 Xe dyy 22 0.304092 5 Xe dxx 28789 33 -0.279579 5 Xe dzz 28790 28791 Vector 24 Occ=2.000000D+00 E=-6.677231D-01 Symmetry=ag 28792 MO Center= -3.7D-11, 4.0D-11, -4.0D-11, r^2= 1.2D+00 28793 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28794 ----- ------------ --------------- ----- ------------ --------------- 28795 5 0.686866 5 Xe s 4 0.663300 5 Xe s 28796 6 -0.427176 5 Xe s 3 -0.280313 5 Xe s 28797 28798 Vector 25 Occ=2.000000D+00 E=-3.068828D-01 Symmetry=b1u 28799 MO Center= -1.4D-21, 1.2D-21, 3.9D-11, r^2= 1.7D+00 28800 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28801 ----- ------------ --------------- ----- ------------ --------------- 28802 18 0.943188 5 Xe pz 15 0.555178 5 Xe pz 28803 12 0.249103 5 Xe pz 21 0.235880 5 Xe pz 28804 28805 Vector 26 Occ=2.000000D+00 E=-3.068720D-01 Symmetry=b3u 28806 MO Center= 3.7D-11, 1.1D-21, -1.3D-21, r^2= 1.7D+00 28807 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28808 ----- ------------ --------------- ----- ------------ --------------- 28809 16 0.943210 5 Xe px 13 0.555187 5 Xe px 28810 10 0.249107 5 Xe px 19 0.235856 5 Xe px 28811 28812 Vector 27 Occ=2.000000D+00 E=-3.068613D-01 Symmetry=b2u 28813 MO Center= -1.2D-21, -4.0D-11, -1.2D-21, r^2= 1.7D+00 28814 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28815 ----- ------------ --------------- ----- ------------ --------------- 28816 17 0.943233 5 Xe py 14 0.555195 5 Xe py 28817 11 0.249110 5 Xe py 20 0.235831 5 Xe py 28818 28819 Vector 28 Occ=0.000000D+00 E= 1.444902D-01 Symmetry=ag 28820 MO Center= -1.1D-09, -9.0D-11, 5.3D-10, r^2= 4.2D+00 28821 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28822 ----- ------------ --------------- ----- ------------ --------------- 28823 6 4.885603 5 Xe s 5 1.747790 5 Xe s 28824 34 -1.199729 5 Xe dxx 37 -1.199815 5 Xe dyy 28825 39 -1.199642 5 Xe dzz 4 0.735693 5 Xe s 28826 28 0.654810 5 Xe dxx 31 0.654781 5 Xe dyy 28827 33 0.654839 5 Xe dzz 3 -0.384203 5 Xe s 28828 28829 Vector 29 Occ=0.000000D+00 E= 1.863950D-01 Symmetry=b1u 28830 MO Center= -7.1D-21, 5.8D-21, -5.3D-10, r^2= 5.0D+00 28831 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28832 ----- ------------ --------------- ----- ------------ --------------- 28833 21 1.339401 5 Xe pz 18 -1.215749 5 Xe pz 28834 15 -0.486189 5 Xe pz 12 -0.206848 5 Xe pz 28835 28836 Vector 30 Occ=0.000000D+00 E= 1.864271D-01 Symmetry=b3u 28837 MO Center= 1.1D-09, -1.2D-20, 1.5D-20, r^2= 5.0D+00 28838 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28839 ----- ------------ --------------- ----- ------------ --------------- 28840 19 1.339406 5 Xe px 16 -1.215731 5 Xe px 28841 13 -0.486178 5 Xe px 10 -0.206843 5 Xe px 28842 28843 Vector 31 Occ=0.000000D+00 E= 1.864591D-01 Symmetry=b2u 28844 MO Center= -1.0D-21, 9.0D-11, -1.1D-21, r^2= 5.0D+00 28845 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28846 ----- ------------ --------------- ----- ------------ --------------- 28847 20 1.339410 5 Xe py 17 -1.215714 5 Xe py 28848 14 -0.486168 5 Xe py 11 -0.206839 5 Xe py 28849 28850 Vector 32 Occ=0.000000D+00 E= 2.643876D-01 Symmetry=ag 28851 MO Center= 2.0D-18, -2.6D-27, 4.4D-18, r^2= 1.9D+00 28852 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28853 ----- ------------ --------------- ----- ------------ --------------- 28854 39 1.013874 5 Xe dzz 34 -0.742086 5 Xe dxx 28855 33 0.338640 5 Xe dzz 37 -0.271508 5 Xe dyy 28856 28 -0.248006 5 Xe dxx 28857 28858 Vector 33 Occ=0.000000D+00 E= 2.643891D-01 Symmetry=b2g 28859 MO Center= 8.0D-18, 1.7D-36, 8.0D-18, r^2= 1.9D+00 28860 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28861 ----- ------------ --------------- ----- ------------ --------------- 28862 36 1.817883 5 Xe dxz 30 0.607334 5 Xe dxz 28863 24 -0.214739 5 Xe dxz 28864 28865 Vector 34 Occ=0.000000D+00 E= 2.643971D-01 Symmetry=b3g 28866 MO Center= 1.9D-28, -6.7D-18, 2.8D-28, r^2= 1.9D+00 28867 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28868 ----- ------------ --------------- ----- ------------ --------------- 28869 38 1.817883 5 Xe dyz 32 0.607333 5 Xe dyz 28870 26 -0.214739 5 Xe dyz 28871 28872 Vector 35 Occ=0.000000D+00 E= 2.644051D-01 Symmetry=b1g 28873 MO Center= 2.8D-28, -6.7D-18, 1.9D-28, r^2= 1.9D+00 28874 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28875 ----- ------------ --------------- ----- ------------ --------------- 28876 35 1.817883 5 Xe dxy 29 0.607333 5 Xe dxy 28877 23 -0.214739 5 Xe dxy 28878 28879 Vector 36 Occ=0.000000D+00 E= 2.644066D-01 Symmetry=ag 28880 MO Center= 2.8D-18, -4.2D-27, 5.1D-19, r^2= 1.9D+00 28881 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28882 ----- ------------ --------------- ----- ------------ --------------- 28883 37 1.013710 5 Xe dyy 34 -0.742209 5 Xe dxx 28884 31 0.338752 5 Xe dyy 39 -0.271782 5 Xe dzz 28885 28 -0.247880 5 Xe dxx 28886 28887 Vector 37 Occ=0.000000D+00 E= 1.119773D+00 Symmetry=ag 28888 MO Center= 1.0D-18, -3.3D-26, 1.1D-18, r^2= 2.8D+00 28889 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28890 ----- ------------ --------------- ----- ------------ --------------- 28891 6 5.862350 5 Xe s 34 -2.749407 5 Xe dxx 28892 37 -2.749413 5 Xe dyy 39 -2.749402 5 Xe dzz 28893 28 1.475348 5 Xe dxx 31 1.475346 5 Xe dyy 28894 33 1.475350 5 Xe dzz 5 -1.300941 5 Xe s 28895 4 1.199612 5 Xe s 2 -0.153772 5 Xe s 28896 28897 28898 center of mass 28899 -------------- 28900 x = 0.00000000 y = 0.00000000 z = 0.00000000 28901 28902 moments of inertia (a.u.) 28903 ------------------ 28904 0.000000000000 0.000000000000 0.000000000000 28905 0.000000000000 0.000000000000 0.000000000000 28906 0.000000000000 0.000000000000 0.000000000000 28907 28908 Multipole analysis of the density 28909 --------------------------------- 28910 28911 L x y z total alpha beta nuclear 28912 - - - - ----- ----- ---- ------- 28913 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 28914 28915 1 1 0 0 0.000000 0.000000 0.000000 0.000000 28916 1 0 1 0 0.000000 0.000000 0.000000 0.000000 28917 1 0 0 1 0.000000 0.000000 0.000000 0.000000 28918 28919 2 2 0 0 -20.650815 -10.325407 -10.325407 0.000000 28920 2 1 1 0 0.000000 0.000000 0.000000 0.000000 28921 2 1 0 1 0.000000 0.000000 0.000000 0.000000 28922 2 0 2 0 -20.650608 -10.325304 -10.325304 0.000000 28923 2 0 1 1 0.000000 0.000000 0.000000 0.000000 28924 2 0 0 2 -20.651022 -10.325511 -10.325511 0.000000 28925 28926 NWChem TDDFT Module 28927 ------------------- 28928 28929 28930 General Information 28931 ------------------- 28932 No. of orbitals : 78 28933 Alpha orbitals : 39 28934 Beta orbitals : 39 28935 Alpha frozen cores : 0 28936 Beta frozen cores : 0 28937 Alpha frozen virtuals : 0 28938 Beta frozen virtuals : 0 28939 Spin multiplicity : 1 28940 Number of AO functions : 39 28941 Use of symmetry is : off 28942 Symmetry adaption is : on 28943 Schwarz screening : 0.10D-07 28944 28945 XC Information 28946 -------------- 28947 KT2 Method XC Functional 28948 Slater Exchange Functional 1.07 local 28949 KT1 gradient correction 1.00 non-local 28950 Perdew 1991 LDA Correlation Functional 0.58 local 28951 28952 TDDFT Information 28953 ----------------- 28954 Calculation type : Tamm-Dancoff TDDFT 28955 Wavefunction type : Restricted singlets & triplets 28956 No. of electrons : 54 28957 Alpha electrons : 27 28958 Beta electrons : 27 28959 No. of roots : 1 28960 Max subspacesize : 4200 28961 Max iterations : 100 28962 Target root : 1 28963 Target symmetry : none 28964 Symmetry restriction : off 28965 Algorithm : Optimal 28966 Davidson threshold : 0.10D-03 28967 28968 Memory Information 28969 ------------------ 28970 Available GA space size is 26212879 doubles 28971 Available MA space size is 26208370 doubles 28972 Length of a trial vector is 324 28973 Algorithm : Incore multiple tensor contraction 28974 Estimated peak GA usage is 4099455 doubles 28975 Estimated peak MA usage is 600 doubles 28976 28977 1 smallest eigenvalue differences (eV) 28978-------------------------------------------------------- 28979 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 28980-------------------------------------------------------- 28981 1 1 27 28 b2u -0.307 0.144 12.282 28982-------------------------------------------------------- 28983 28984 Entering Davidson iterations 28985 Restricted singlet excited states 28986 28987 Iter NTrls NConv DeltaV DeltaE Time 28988 ---- ------ ------ --------- --------- --------- 28989 1 1 0 0.22E-01 0.10+100 3.3 28990 2 2 0 0.13E-01 0.57E-03 3.3 28991 3 3 0 0.17E-03 0.16E-03 3.3 28992 4 4 1 0.17E-05 0.12E-07 3.3 28993 ---- ------ ------ --------- --------- --------- 28994 Convergence criterion met 28995 28996 Ground state ag -7252.187266043550 a.u. 28997 28998 ---------------------------------------------------------------------------- 28999 Root 1 singlet b2u 0.459798214 a.u. 12.5118 eV 29000 ---------------------------------------------------------------------------- 29001 Transition Moments X 0.00000 Y 1.01641 Z 0.00000 29002 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 29003 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 29004 Dipole Oscillator Strength 0.31668 29005 29006 Occ. 27 b2u --- Virt. 28 ag -0.99908 29007 29008 Target root = 1 29009 Target symmetry = none 29010 Ground state energy = -7252.187266043550 29011 Excitation energy = 0.459798213728 29012 Excited state energy = -7251.727467829823 29013 29014 29015 1 smallest eigenvalue differences (eV) 29016-------------------------------------------------------- 29017 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 29018-------------------------------------------------------- 29019 1 1 27 28 b2u -0.307 0.144 12.282 29020-------------------------------------------------------- 29021 29022 Entering Davidson iterations 29023 Restricted triplet excited states 29024 29025 Iter NTrls NConv DeltaV DeltaE Time 29026 ---- ------ ------ --------- --------- --------- 29027 1 1 0 0.14E-01 0.10+100 3.3 29028 2 2 0 0.20E-02 0.44E-03 3.3 29029 3 3 0 0.11E-03 0.19E-04 3.3 29030 4 4 1 0.14E-06 0.11E-07 3.3 29031 ---- ------ ------ --------- --------- --------- 29032 Convergence criterion met 29033 29034 Ground state ag -7252.187266043550 a.u. 29035 29036 ---------------------------------------------------------------------------- 29037 Root 1 triplet b2u 0.437599900 a.u. 11.9077 eV 29038 ---------------------------------------------------------------------------- 29039 Transition Moments Spin forbidden 29040 Oscillator Strength Spin forbidden 29041 29042 Occ. 27 b2u --- Virt. 28 ag -0.99855 29043 29044 Target root = 1 29045 Target symmetry = none 29046 Ground state energy = -7252.187266043550 29047 Excitation energy = 0.437599899767 29048 Excited state energy = -7251.749666143783 29049 29050 29051 Task times cpu: 40.0s wall: 40.0s 29052 29053 29054 NWChem Input Module 29055 ------------------- 29056 29057 29058 unset: warning: int:cando_txs is not in the database 29059 29060 NWChem DFT Module 29061 ----------------- 29062 29063 29064 29065 29066 Summary of "ao basis" -> "ao basis" (cartesian) 29067 ------------------------------------------------------------------------------ 29068 Tag Description Shells Functions and Types 29069 ---------------- ------------------------------ ------ --------------------- 29070 Xe user specified 14 39 6s5p3d 29071 29072 29073 Symmetry analysis of basis 29074 -------------------------- 29075 29076 ag 15 29077 au 0 29078 b1g 3 29079 b1u 5 29080 b2g 3 29081 b2u 5 29082 b3g 3 29083 b3u 5 29084 29085 Caching 1-el integrals 29086 29087 General Information 29088 ------------------- 29089 SCF calculation type: DFT 29090 Wavefunction type: closed shell. 29091 No. of atoms : 5 29092 No. of electrons : 54 29093 Alpha electrons : 27 29094 Beta electrons : 27 29095 Charge : 0 29096 Spin multiplicity: 1 29097 Use of symmetry is: off; symmetry adaption is: on 29098 Maximum number of iterations: 30 29099 AO basis - number of functions: 39 29100 number of shells: 14 29101 Convergence on energy requested: 1.00D-06 29102 Convergence on density requested: 1.00D-05 29103 Convergence on gradient requested: 5.00D-04 29104 29105 XC Information 29106 -------------- 29107 S12g Method XC Functional 29108 Slater Exchange Functional 1.038 local 29109 S12g(GGA-part) Exchange Functional 1.000 non-local 29110 Perdew 1991 LDA Correlation Functional 1.000 local 29111 PerdewBurkeErnz. Correlation Functional 1.000 non-local 29112 29113 Grid Information 29114 ---------------- 29115 Grid used for XC integration: medium 29116 Radial quadrature: Mura-Knowles 29117 Angular quadrature: Lebedev. 29118 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 29119 --- ---------- --------- --------- --------- 29120 bq 0.00 0 0.0 0 29121 Xe 1.40 123 6.0 590 29122 Grid pruning is: on 29123 Number of quadrature shells: 123 29124 Spatial weights used: Erf1 29125 29126 Convergence Information 29127 ----------------------- 29128 Convergence aids based upon iterative change in 29129 total energy or number of iterations. 29130 Levelshifting, if invoked, occurs when the 29131 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 29132 DIIS, if invoked, will attempt to extrapolate 29133 using up to (NFOCK): 10 stored Fock matrices. 29134 29135 Damping( 0%) Levelshifting(0.5) DIIS 29136 --------------- ------------------- --------------- 29137 dE on: start ASAP start 29138 dE off: 2 iters 30 iters 30 iters 29139 29140 29141 Screening Tolerance Information 29142 ------------------------------- 29143 Density screening/tol_rho: 1.00D-10 29144 AO Gaussian exp screening on grid/accAOfunc: 14 29145 CD Gaussian exp screening on grid/accCDfunc: 20 29146 XC Gaussian exp screening on grid/accXCfunc: 20 29147 Schwarz screening/accCoul: 1.00D-08 29148 29149 29150 Superposition of Atomic Density Guess 29151 ------------------------------------- 29152 29153 Sum of atomic energies: -7231.25406038 29154 29155 Non-variational initial energy 29156 ------------------------------ 29157 29158 Total energy = -7231.254059 29159 1-e energy = -9930.471514 29160 2-e energy = 2699.217456 29161 HOMO = -0.458175 29162 LUMO = 0.296206 29163 29164 29165 Symmetry analysis of molecular orbitals - initial 29166 ------------------------------------------------- 29167 29168 Numbering of irreducible representations: 29169 29170 1 ag 2 au 3 b1g 4 b1u 5 b2g 29171 6 b2u 7 b3g 8 b3u 29172 29173 Orbital symmetries: 29174 29175 1 ag 2 ag 3 b1u 4 b3u 5 b2u 29176 6 ag 7 b1u 8 b3u 9 b2u 10 ag 29177 11 b2g 12 b3g 13 b1g 14 ag 15 ag 29178 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 29179 21 b3g 22 b1g 23 ag 24 ag 25 b1u 29180 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 29181 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 29182 36 ag 37 ag 29183 29184 Time after variat. SCF: 3127.2 29185 Time prior to 1st pass: 3127.2 29186 29187 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 29188 Record size in doubles = 12289 No. of grid_pts per rec = 3070 29189 Max. records in memory = 27 Max. recs in file = ********* 29190 29191 29192 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 29193 29194 Symmetry fudging 29195 29196 Memory utilization after 1st SCF pass: 29197 Heap Space remaining (MW): 12.77 12769388 29198 Stack Space remaining (MW): 13.11 13106872 29199 29200 convergence iter energy DeltaE RMS-Dens Diis-err time 29201 ---------------- ----- ----------------- --------- --------- --------- ------ 29202 d= 0,ls=0.0,diis 1 -7234.9948535337 -7.23D+03 1.53D-02 2.99D+00 3129.1 29203 29204 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 29205 29206 Symmetry fudging 29207 d= 0,ls=0.0,diis 2 -7234.9991251305 -4.27D-03 6.07D-03 4.12D-03 3131.0 29208 29209 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 29210 29211 Symmetry fudging 29212 d= 0,ls=0.0,diis 3 -7234.9993812445 -2.56D-04 2.63D-03 2.23D-03 3133.0 29213 29214 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 29215 29216 Symmetry fudging 29217 d= 0,ls=0.0,diis 4 -7234.9997259094 -3.45D-04 6.89D-06 1.13D-08 3135.1 29218 29219 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 29220 29221 Symmetry fudging 29222 d= 0,ls=0.0,diis 5 -7234.9997259107 -1.25D-09 1.55D-06 5.77D-10 3137.1 29223 29224 29225 Total DFT energy = -7234.999725910674 29226 One electron energy = -9932.133494708538 29227 Coulomb energy = 2879.753812549312 29228 Exchange-Corr. energy = -182.620043751448 29229 Nuclear repulsion energy = 0.000000000000 29230 29231 Numeric. integr. density = 54.000000163934 29232 29233 Total iterative time = 9.9s 29234 29235 29236 29237 Occupations of the irreducible representations 29238 ---------------------------------------------- 29239 29240 irrep alpha beta 29241 -------- -------- -------- 29242 ag 9.0 9.0 29243 au 0.0 0.0 29244 b1g 2.0 2.0 29245 b1u 4.0 4.0 29246 b2g 2.0 2.0 29247 b2u 4.0 4.0 29248 b3g 2.0 2.0 29249 b3u 4.0 4.0 29250 29251 29252 DFT Final Molecular Orbital Analysis 29253 ------------------------------------ 29254 29255 Vector 17 Occ=2.000000D+00 E=-5.128756D+00 Symmetry=b3u 29256 MO Center= -9.2D-10, 7.9D-19, -9.2D-19, r^2= 1.9D-01 29257 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29258 ----- ------------ --------------- ----- ------------ --------------- 29259 13 1.190812 5 Xe px 10 0.731892 5 Xe px 29260 7 -0.214635 5 Xe px 29261 29262 Vector 18 Occ=2.000000D+00 E=-5.128754D+00 Symmetry=b2u 29263 MO Center= -7.0D-19, 8.1D-10, -7.0D-19, r^2= 1.9D-01 29264 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29265 ----- ------------ --------------- ----- ------------ --------------- 29266 14 1.190812 5 Xe py 11 0.731892 5 Xe py 29267 8 -0.214635 5 Xe py 29268 29269 Vector 19 Occ=2.000000D+00 E=-2.325575D+00 Symmetry=ag 29270 MO Center= -4.6D-24, 1.5D-24, 6.2D-24, r^2= 2.5D-01 29271 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29272 ----- ------------ --------------- ----- ------------ --------------- 29273 33 1.042028 5 Xe dzz 28 -0.762831 5 Xe dxx 29274 27 -0.416665 5 Xe dzz 22 0.305026 5 Xe dxx 29275 31 -0.279196 5 Xe dyy 29276 29277 Vector 20 Occ=2.000000D+00 E=-2.325575D+00 Symmetry=b2g 29278 MO Center= -7.4D-20, -2.4D-29, -7.3D-20, r^2= 2.5D-01 29279 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29280 ----- ------------ --------------- ----- ------------ --------------- 29281 30 1.868521 5 Xe dxz 24 -0.747147 5 Xe dxz 29282 29283 Vector 21 Occ=2.000000D+00 E=-2.325573D+00 Symmetry=b3g 29284 MO Center= 2.1D-29, 6.4D-20, -5.6D-20, r^2= 2.5D-01 29285 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29286 ----- ------------ --------------- ----- ------------ --------------- 29287 32 1.868521 5 Xe dyz 26 -0.747147 5 Xe dyz 29288 29289 Vector 22 Occ=2.000000D+00 E=-2.325572D+00 Symmetry=b1g 29290 MO Center= -5.6D-20, 6.3D-20, 2.1D-29, r^2= 2.5D-01 29291 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29292 ----- ------------ --------------- ----- ------------ --------------- 29293 29 1.868521 5 Xe dxy 23 -0.747147 5 Xe dxy 29294 29295 Vector 23 Occ=2.000000D+00 E=-2.325572D+00 Symmetry=ag 29296 MO Center= 2.2D-24, 2.8D-24, 8.5D-25, r^2= 2.5D-01 29297 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29298 ----- ------------ --------------- ----- ------------ --------------- 29299 31 1.042036 5 Xe dyy 28 -0.762810 5 Xe dxx 29300 25 -0.416669 5 Xe dyy 22 0.305017 5 Xe dxx 29301 33 -0.279227 5 Xe dzz 29302 29303 Vector 24 Occ=2.000000D+00 E=-6.641500D-01 Symmetry=ag 29304 MO Center= 1.6D-25, -1.3D-25, 1.7D-25, r^2= 1.2D+00 29305 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29306 ----- ------------ --------------- ----- ------------ --------------- 29307 5 0.697938 5 Xe s 4 0.616132 5 Xe s 29308 6 -0.415958 5 Xe s 3 -0.284862 5 Xe s 29309 29310 Vector 25 Occ=2.000000D+00 E=-3.058505D-01 Symmetry=b1u 29311 MO Center= 8.7D-20, -8.6D-20, -2.0D-11, r^2= 1.7D+00 29312 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29313 ----- ------------ --------------- ----- ------------ --------------- 29314 18 0.940632 5 Xe pz 15 0.557604 5 Xe pz 29315 12 0.251419 5 Xe pz 21 0.238712 5 Xe pz 29316 29317 Vector 26 Occ=2.000000D+00 E=-3.058397D-01 Symmetry=b3u 29318 MO Center= -2.0D-11, -8.6D-20, 8.5D-20, r^2= 1.7D+00 29319 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29320 ----- ------------ --------------- ----- ------------ --------------- 29321 16 0.940655 5 Xe px 13 0.557612 5 Xe px 29322 10 0.251423 5 Xe px 19 0.238687 5 Xe px 29323 29324 Vector 27 Occ=2.000000D+00 E=-3.058289D-01 Symmetry=b2u 29325 MO Center= 8.5D-20, 2.0D-11, 8.3D-20, r^2= 1.7D+00 29326 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29327 ----- ------------ --------------- ----- ------------ --------------- 29328 17 0.940677 5 Xe py 14 0.557621 5 Xe py 29329 11 0.251427 5 Xe py 20 0.238663 5 Xe py 29330 29331 Vector 28 Occ=0.000000D+00 E= 1.475512D-01 Symmetry=ag 29332 MO Center= -4.0D-09, 1.9D-09, -8.8D-10, r^2= 4.2D+00 29333 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29334 ----- ------------ --------------- ----- ------------ --------------- 29335 6 4.953364 5 Xe s 5 1.737417 5 Xe s 29336 34 -1.231554 5 Xe dxx 37 -1.231643 5 Xe dyy 29337 39 -1.231465 5 Xe dzz 4 0.742891 5 Xe s 29338 28 0.667059 5 Xe dxx 31 0.667029 5 Xe dyy 29339 33 0.667088 5 Xe dzz 3 -0.387688 5 Xe s 29340 29341 Vector 29 Occ=0.000000D+00 E= 1.850801D-01 Symmetry=b1u 29342 MO Center= 4.6D-20, -3.9D-20, 8.9D-10, r^2= 5.0D+00 29343 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29344 ----- ------------ --------------- ----- ------------ --------------- 29345 21 -1.338906 5 Xe pz 18 1.217768 5 Xe pz 29346 15 0.489846 5 Xe pz 12 0.209410 5 Xe pz 29347 29348 Vector 30 Occ=0.000000D+00 E= 1.851118D-01 Symmetry=b3u 29349 MO Center= 4.0D-09, -1.7D-19, 2.0D-19, r^2= 5.0D+00 29350 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29351 ----- ------------ --------------- ----- ------------ --------------- 29352 19 -1.338910 5 Xe px 16 1.217751 5 Xe px 29353 13 0.489836 5 Xe px 10 0.209405 5 Xe px 29354 29355 Vector 31 Occ=0.000000D+00 E= 1.851434D-01 Symmetry=b2u 29356 MO Center= 8.5D-20, -1.9D-09, 8.5D-20, r^2= 5.0D+00 29357 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29358 ----- ------------ --------------- ----- ------------ --------------- 29359 20 -1.338914 5 Xe py 17 1.217733 5 Xe py 29360 14 0.489825 5 Xe py 11 0.209400 5 Xe py 29361 29362 Vector 32 Occ=0.000000D+00 E= 2.640437D-01 Symmetry=ag 29363 MO Center= -4.9D-26, -6.2D-26, -1.3D-25, r^2= 1.9D+00 29364 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29365 ----- ------------ --------------- ----- ------------ --------------- 29366 39 1.013846 5 Xe dzz 34 -0.742066 5 Xe dxx 29367 33 0.342645 5 Xe dzz 37 -0.271485 5 Xe dyy 29368 28 -0.250945 5 Xe dxx 29369 29370 Vector 33 Occ=0.000000D+00 E= 2.640452D-01 Symmetry=b2g 29371 MO Center= 8.5D-36, 2.5D-35, 1.0D-33, r^2= 1.9D+00 29372 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29373 ----- ------------ --------------- ----- ------------ --------------- 29374 36 1.817828 5 Xe dxz 30 0.614521 5 Xe dxz 29375 24 -0.218388 5 Xe dxz 29376 29377 Vector 34 Occ=0.000000D+00 E= 2.640534D-01 Symmetry=b3g 29378 MO Center= -1.9D-35, -3.5D-35, 5.4D-34, r^2= 1.9D+00 29379 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29380 ----- ------------ --------------- ----- ------------ --------------- 29381 38 1.817828 5 Xe dyz 32 0.614520 5 Xe dyz 29382 26 -0.218388 5 Xe dyz 29383 29384 Vector 35 Occ=0.000000D+00 E= 2.640615D-01 Symmetry=b1g 29385 MO Center= 6.4D-34, -1.0D-33, -4.2D-38, r^2= 1.9D+00 29386 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29387 ----- ------------ --------------- ----- ------------ --------------- 29388 35 1.817828 5 Xe dxy 29 0.614520 5 Xe dxy 29389 23 -0.218388 5 Xe dxy 29390 29391 Vector 36 Occ=0.000000D+00 E= 2.640630D-01 Symmetry=ag 29392 MO Center= -1.1D-25, -7.5D-26, 4.8D-27, r^2= 1.9D+00 29393 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29394 ----- ------------ --------------- ----- ------------ --------------- 29395 37 1.013677 5 Xe dyy 34 -0.742185 5 Xe dxx 29396 31 0.342764 5 Xe dyy 39 -0.271789 5 Xe dzz 29397 28 -0.250808 5 Xe dxx 29398 29399 Vector 37 Occ=0.000000D+00 E= 1.128775D+00 Symmetry=ag 29400 MO Center= -1.1D-23, 7.8D-24, -1.7D-26, r^2= 2.8D+00 29401 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29402 ----- ------------ --------------- ----- ------------ --------------- 29403 6 5.812196 5 Xe s 34 -2.739269 5 Xe dxx 29404 37 -2.739275 5 Xe dyy 39 -2.739263 5 Xe dzz 29405 28 1.483567 5 Xe dxx 31 1.483565 5 Xe dyy 29406 33 1.483569 5 Xe dzz 5 -1.338435 5 Xe s 29407 4 1.214066 5 Xe s 2 -0.154051 5 Xe s 29408 29409 29410 center of mass 29411 -------------- 29412 x = 0.00000000 y = 0.00000000 z = 0.00000000 29413 29414 moments of inertia (a.u.) 29415 ------------------ 29416 0.000000000000 0.000000000000 0.000000000000 29417 0.000000000000 0.000000000000 0.000000000000 29418 0.000000000000 0.000000000000 0.000000000000 29419 29420 Multipole analysis of the density 29421 --------------------------------- 29422 29423 L x y z total alpha beta nuclear 29424 - - - - ----- ----- ---- ------- 29425 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 29426 29427 1 1 0 0 0.000000 0.000000 0.000000 0.000000 29428 1 0 1 0 0.000000 0.000000 0.000000 0.000000 29429 1 0 0 1 0.000000 0.000000 0.000000 0.000000 29430 29431 2 2 0 0 -20.727255 -10.363627 -10.363627 0.000000 29432 2 1 1 0 0.000000 0.000000 0.000000 0.000000 29433 2 1 0 1 0.000000 0.000000 0.000000 0.000000 29434 2 0 2 0 -20.727045 -10.363522 -10.363522 0.000000 29435 2 0 1 1 0.000000 0.000000 0.000000 0.000000 29436 2 0 0 2 -20.727465 -10.363732 -10.363732 0.000000 29437 29438 NWChem TDDFT Module 29439 ------------------- 29440 29441 29442 General Information 29443 ------------------- 29444 No. of orbitals : 78 29445 Alpha orbitals : 39 29446 Beta orbitals : 39 29447 Alpha frozen cores : 0 29448 Beta frozen cores : 0 29449 Alpha frozen virtuals : 0 29450 Beta frozen virtuals : 0 29451 Spin multiplicity : 1 29452 Number of AO functions : 39 29453 Use of symmetry is : off 29454 Symmetry adaption is : on 29455 Schwarz screening : 0.10D-07 29456 29457 XC Information 29458 -------------- 29459 S12g Method XC Functional 29460 Slater Exchange Functional 1.04 local 29461 S12g(GGA-part) Exchange Functional 1.00 non-local 29462 Perdew 1991 LDA Correlation Functional 1.00 local 29463 PerdewBurkeErnz. Correlation Functional 1.00 non-local 29464 29465 TDDFT Information 29466 ----------------- 29467 Calculation type : Tamm-Dancoff TDDFT 29468 Wavefunction type : Restricted singlets & triplets 29469 No. of electrons : 54 29470 Alpha electrons : 27 29471 Beta electrons : 27 29472 No. of roots : 1 29473 Max subspacesize : 4200 29474 Max iterations : 100 29475 Target root : 1 29476 Target symmetry : none 29477 Symmetry restriction : off 29478 Algorithm : Optimal 29479 Davidson threshold : 0.10D-03 29480 29481 Memory Information 29482 ------------------ 29483 Available GA space size is 26212879 doubles 29484 Available MA space size is 26208370 doubles 29485 Length of a trial vector is 324 29486 Algorithm : Incore multiple tensor contraction 29487 Estimated peak GA usage is 4099455 doubles 29488 Estimated peak MA usage is 600 doubles 29489 29490 1 smallest eigenvalue differences (eV) 29491-------------------------------------------------------- 29492 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 29493-------------------------------------------------------- 29494 1 1 27 28 b2u -0.306 0.148 12.337 29495-------------------------------------------------------- 29496 29497 Entering Davidson iterations 29498 Restricted singlet excited states 29499 29500 Iter NTrls NConv DeltaV DeltaE Time 29501 ---- ------ ------ --------- --------- --------- 29502 1 1 0 0.19E-01 0.10+100 3.6 29503 2 2 0 0.12E-01 0.45E-03 3.6 29504 3 3 0 0.19E-03 0.11E-03 3.6 29505 4 4 1 0.25E-05 0.11E-07 3.6 29506 ---- ------ ------ --------- --------- --------- 29507 Convergence criterion met 29508 29509 Ground state ag -7234.999725910674 a.u. 29510 29511 ---------------------------------------------------------------------------- 29512 Root 1 singlet b2u 0.462764915 a.u. 12.5925 eV 29513 ---------------------------------------------------------------------------- 29514 Transition Moments X 0.00000 Y 1.02136 Z 0.00000 29515 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 29516 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 29517 Dipole Oscillator Strength 0.32183 29518 29519 Occ. 27 b2u --- Virt. 28 ag -0.99920 29520 29521 Target root = 1 29522 Target symmetry = none 29523 Ground state energy = -7234.999725910674 29524 Excitation energy = 0.462764915089 29525 Excited state energy = -7234.536960995584 29526 29527 29528 1 smallest eigenvalue differences (eV) 29529-------------------------------------------------------- 29530 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 29531-------------------------------------------------------- 29532 1 1 27 28 b2u -0.306 0.148 12.337 29533-------------------------------------------------------- 29534 29535 Entering Davidson iterations 29536 Restricted triplet excited states 29537 29538 Iter NTrls NConv DeltaV DeltaE Time 29539 ---- ------ ------ --------- --------- --------- 29540 1 1 0 0.17E-01 0.10+100 3.6 29541 2 2 0 0.39E-02 0.61E-03 3.6 29542 3 3 0 0.15E-03 0.63E-04 3.6 29543 4 4 1 0.43E-06 0.12E-07 3.6 29544 ---- ------ ------ --------- --------- --------- 29545 Convergence criterion met 29546 29547 Ground state ag -7234.999725910674 a.u. 29548 29549 ---------------------------------------------------------------------------- 29550 Root 1 triplet b2u 0.443454227 a.u. 12.0670 eV 29551 ---------------------------------------------------------------------------- 29552 Transition Moments Spin forbidden 29553 Oscillator Strength Spin forbidden 29554 29555 Occ. 27 b2u --- Virt. 28 ag 0.99695 29556 29557 Target root = 1 29558 Target symmetry = none 29559 Ground state energy = -7234.999725910674 29560 Excitation energy = 0.443454227452 29561 Excited state energy = -7234.556271683222 29562 29563 29564 Task times cpu: 40.9s wall: 41.1s 29565 29566 29567 NWChem Input Module 29568 ------------------- 29569 29570 29571 29572 NWChem DFT Module 29573 ----------------- 29574 29575 29576 29577 29578 Summary of "ao basis" -> "ao basis" (cartesian) 29579 ------------------------------------------------------------------------------ 29580 Tag Description Shells Functions and Types 29581 ---------------- ------------------------------ ------ --------------------- 29582 Xe user specified 14 39 6s5p3d 29583 29584 29585 Symmetry analysis of basis 29586 -------------------------- 29587 29588 ag 15 29589 au 0 29590 b1g 3 29591 b1u 5 29592 b2g 3 29593 b2u 5 29594 b3g 3 29595 b3u 5 29596 29597 Caching 1-el integrals 29598 29599 General Information 29600 ------------------- 29601 SCF calculation type: DFT 29602 Wavefunction type: closed shell. 29603 No. of atoms : 5 29604 No. of electrons : 54 29605 Alpha electrons : 27 29606 Beta electrons : 27 29607 Charge : 0 29608 Spin multiplicity: 1 29609 Use of symmetry is: off; symmetry adaption is: on 29610 Maximum number of iterations: 30 29611 AO basis - number of functions: 39 29612 number of shells: 14 29613 Convergence on energy requested: 1.00D-06 29614 Convergence on density requested: 1.00D-05 29615 Convergence on gradient requested: 5.00D-04 29616 29617 XC Information 29618 -------------- 29619 S12h Method XC Functional 29620 Hartree-Fock (Exact) Exchange 0.250 29621 Slater Exchange Functional 0.769 local 29622 S12h(GGA-part) Exchange Functional 0.750 non-local 29623 Perdew 1991 LDA Correlation Functional 1.000 local 29624 PerdewBurkeErnz. Correlation Functional 1.000 non-local 29625 29626 Grid Information 29627 ---------------- 29628 Grid used for XC integration: medium 29629 Radial quadrature: Mura-Knowles 29630 Angular quadrature: Lebedev. 29631 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 29632 --- ---------- --------- --------- --------- 29633 bq 0.00 0 0.0 0 29634 Xe 1.40 123 6.0 590 29635 Grid pruning is: on 29636 Number of quadrature shells: 123 29637 Spatial weights used: Erf1 29638 29639 Convergence Information 29640 ----------------------- 29641 Convergence aids based upon iterative change in 29642 total energy or number of iterations. 29643 Levelshifting, if invoked, occurs when the 29644 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 29645 DIIS, if invoked, will attempt to extrapolate 29646 using up to (NFOCK): 10 stored Fock matrices. 29647 29648 Damping( 0%) Levelshifting(0.5) DIIS 29649 --------------- ------------------- --------------- 29650 dE on: start ASAP start 29651 dE off: 2 iters 30 iters 30 iters 29652 29653 29654 Screening Tolerance Information 29655 ------------------------------- 29656 Density screening/tol_rho: 1.00D-10 29657 AO Gaussian exp screening on grid/accAOfunc: 14 29658 CD Gaussian exp screening on grid/accCDfunc: 20 29659 XC Gaussian exp screening on grid/accXCfunc: 20 29660 Schwarz screening/accCoul: 1.00D-08 29661 29662 29663 Superposition of Atomic Density Guess 29664 ------------------------------------- 29665 29666 Sum of atomic energies: -7231.25406038 29667 29668 Non-variational initial energy 29669 ------------------------------ 29670 29671 Total energy = -7231.254059 29672 1-e energy = -9930.471514 29673 2-e energy = 2699.217456 29674 HOMO = -0.458175 29675 LUMO = 0.296206 29676 29677 29678 Symmetry analysis of molecular orbitals - initial 29679 ------------------------------------------------- 29680 29681 Numbering of irreducible representations: 29682 29683 1 ag 2 au 3 b1g 4 b1u 5 b2g 29684 6 b2u 7 b3g 8 b3u 29685 29686 Orbital symmetries: 29687 29688 1 ag 2 ag 3 b1u 4 b3u 5 b2u 29689 6 ag 7 b1u 8 b3u 9 b2u 10 ag 29690 11 b2g 12 b3g 13 b1g 14 ag 15 ag 29691 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 29692 21 b3g 22 b1g 23 ag 24 ag 25 b1u 29693 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 29694 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 29695 36 ag 37 ag 29696 29697 Time after variat. SCF: 3168.2 29698 Time prior to 1st pass: 3168.2 29699 29700 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 29701 Record size in doubles = 12289 No. of grid_pts per rec = 3070 29702 Max. records in memory = 27 Max. recs in file = ********* 29703 29704 29705 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 29706 29707 Symmetry fudging 29708 29709 Memory utilization after 1st SCF pass: 29710 Heap Space remaining (MW): 12.77 12769388 29711 Stack Space remaining (MW): 13.11 13106872 29712 29713 convergence iter energy DeltaE RMS-Dens Diis-err time 29714 ---------------- ----- ----------------- --------- --------- --------- ------ 29715 d= 0,ls=0.0,diis 1 -7234.1038308411 -7.23D+03 1.02D-02 1.23D+00 3170.6 29716 29717 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 29718 29719 Symmetry fudging 29720 d= 0,ls=0.0,diis 2 -7234.1061306705 -2.30D-03 2.79D-03 1.21D-03 3172.9 29721 29722 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 29723 29724 Symmetry fudging 29725 d= 0,ls=0.0,diis 3 -7234.1062560137 -1.25D-04 1.02D-03 4.00D-04 3175.3 29726 29727 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 29728 29729 Symmetry fudging 29730 d= 0,ls=0.0,diis 4 -7234.1063103306 -5.43D-05 1.53D-05 5.89D-08 3177.6 29731 29732 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 29733 29734 Symmetry fudging 29735 d= 0,ls=0.0,diis 5 -7234.1063103403 -9.74D-09 1.03D-06 1.37D-10 3180.0 29736 29737 29738 Total DFT energy = -7234.106310340341 29739 One electron energy = -9931.751214528884 29740 Coulomb energy = 2879.368185736919 29741 Exchange-Corr. energy = -181.723281548376 29742 Nuclear repulsion energy = 0.000000000000 29743 29744 Numeric. integr. density = 54.000000164159 29745 29746 Total iterative time = 11.8s 29747 29748 29749 29750 Occupations of the irreducible representations 29751 ---------------------------------------------- 29752 29753 irrep alpha beta 29754 -------- -------- -------- 29755 ag 9.0 9.0 29756 au 0.0 0.0 29757 b1g 2.0 2.0 29758 b1u 4.0 4.0 29759 b2g 2.0 2.0 29760 b2u 4.0 4.0 29761 b3g 2.0 2.0 29762 b3u 4.0 4.0 29763 29764 29765 DFT Final Molecular Orbital Analysis 29766 ------------------------------------ 29767 29768 Vector 17 Occ=2.000000D+00 E=-5.354810D+00 Symmetry=b3u 29769 MO Center= -6.5D-10, 4.1D-19, -4.8D-19, r^2= 1.9D-01 29770 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29771 ----- ------------ --------------- ----- ------------ --------------- 29772 13 1.190409 5 Xe px 10 0.731111 5 Xe px 29773 7 -0.214334 5 Xe px 29774 29775 Vector 18 Occ=2.000000D+00 E=-5.354808D+00 Symmetry=b2u 29776 MO Center= -3.6D-19, 5.8D-10, -3.6D-19, r^2= 1.9D-01 29777 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29778 ----- ------------ --------------- ----- ------------ --------------- 29779 14 1.190410 5 Xe py 11 0.731111 5 Xe py 29780 8 -0.214334 5 Xe py 29781 29782 Vector 19 Occ=2.000000D+00 E=-2.442663D+00 Symmetry=ag 29783 MO Center= -2.0D-24, 6.3D-25, 2.7D-24, r^2= 2.5D-01 29784 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29785 ----- ------------ --------------- ----- ------------ --------------- 29786 33 1.041662 5 Xe dzz 28 -0.762561 5 Xe dxx 29787 27 -0.416254 5 Xe dzz 22 0.304723 5 Xe dxx 29788 31 -0.279101 5 Xe dyy 29789 29790 Vector 20 Occ=2.000000D+00 E=-2.442663D+00 Symmetry=b2g 29791 MO Center= -3.8D-20, -8.9D-30, -3.8D-20, r^2= 2.5D-01 29792 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29793 ----- ------------ --------------- ----- ------------ --------------- 29794 30 1.867863 5 Xe dxz 24 -0.746408 5 Xe dxz 29795 29796 Vector 21 Occ=2.000000D+00 E=-2.442661D+00 Symmetry=b3g 29797 MO Center= 7.6D-30, 3.3D-20, -2.9D-20, r^2= 2.5D-01 29798 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29799 ----- ------------ --------------- ----- ------------ --------------- 29800 32 1.867863 5 Xe dyz 26 -0.746408 5 Xe dyz 29801 29802 Vector 22 Occ=2.000000D+00 E=-2.442660D+00 Symmetry=b1g 29803 MO Center= -2.9D-20, 3.2D-20, 7.7D-30, r^2= 2.5D-01 29804 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29805 ----- ------------ --------------- ----- ------------ --------------- 29806 29 1.867864 5 Xe dxy 23 -0.746408 5 Xe dxy 29807 29808 Vector 23 Occ=2.000000D+00 E=-2.442660D+00 Symmetry=ag 29809 MO Center= 8.9D-25, 1.1D-24, 3.4D-25, r^2= 2.5D-01 29810 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29811 ----- ------------ --------------- ----- ------------ --------------- 29812 31 1.041669 5 Xe dyy 28 -0.762543 5 Xe dxx 29813 25 -0.416256 5 Xe dyy 22 0.304716 5 Xe dxx 29814 33 -0.279126 5 Xe dzz 29815 29816 Vector 24 Occ=2.000000D+00 E=-7.431232D-01 Symmetry=ag 29817 MO Center= -2.7D-10, 2.5D-10, -2.7D-10, r^2= 1.2D+00 29818 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29819 ----- ------------ --------------- ----- ------------ --------------- 29820 5 0.695153 5 Xe s 4 0.589475 5 Xe s 29821 6 -0.442183 5 Xe s 3 -0.282125 5 Xe s 29822 29823 Vector 25 Occ=2.000000D+00 E=-3.512125D-01 Symmetry=b1u 29824 MO Center= 2.5D-20, -2.7D-20, 2.6D-10, r^2= 1.7D+00 29825 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29826 ----- ------------ --------------- ----- ------------ --------------- 29827 18 0.939716 5 Xe pz 15 0.557865 5 Xe pz 29828 12 0.251349 5 Xe pz 21 0.239724 5 Xe pz 29829 29830 Vector 26 Occ=2.000000D+00 E=-3.512020D-01 Symmetry=b3u 29831 MO Center= 2.6D-10, -2.7D-20, 2.4D-20, r^2= 1.7D+00 29832 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29833 ----- ------------ --------------- ----- ------------ --------------- 29834 16 0.939738 5 Xe px 13 0.557874 5 Xe px 29835 10 0.251352 5 Xe px 19 0.239700 5 Xe px 29836 29837 Vector 27 Occ=2.000000D+00 E=-3.511915D-01 Symmetry=b2u 29838 MO Center= 2.8D-20, -2.3D-10, 2.7D-20, r^2= 1.7D+00 29839 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29840 ----- ------------ --------------- ----- ------------ --------------- 29841 17 0.939760 5 Xe py 14 0.557883 5 Xe py 29842 11 0.251356 5 Xe py 20 0.239676 5 Xe py 29843 29844 Vector 28 Occ=0.000000D+00 E= 1.786172D-01 Symmetry=ag 29845 MO Center= -2.8D-09, 1.3D-09, -5.4D-10, r^2= 4.2D+00 29846 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29847 ----- ------------ --------------- ----- ------------ --------------- 29848 6 4.991762 5 Xe s 5 1.738666 5 Xe s 29849 34 -1.250113 5 Xe dxx 37 -1.250192 5 Xe dyy 29850 39 -1.250035 5 Xe dzz 4 0.736481 5 Xe s 29851 28 0.668147 5 Xe dxx 31 0.668120 5 Xe dyy 29852 33 0.668174 5 Xe dzz 3 -0.388017 5 Xe s 29853 29854 Vector 29 Occ=0.000000D+00 E= 2.185868D-01 Symmetry=b1u 29855 MO Center= 2.0D-20, -1.7D-20, 5.4D-10, r^2= 5.0D+00 29856 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29857 ----- ------------ --------------- ----- ------------ --------------- 29858 21 -1.338726 5 Xe pz 18 1.218485 5 Xe pz 29859 15 0.490601 5 Xe pz 12 0.209556 5 Xe pz 29860 29861 Vector 30 Occ=0.000000D+00 E= 2.186182D-01 Symmetry=b3u 29862 MO Center= 2.8D-09, -7.5D-20, 9.0D-20, r^2= 5.0D+00 29863 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29864 ----- ------------ --------------- ----- ------------ --------------- 29865 19 -1.338730 5 Xe px 16 1.218468 5 Xe px 29866 13 0.490591 5 Xe px 10 0.209552 5 Xe px 29867 29868 Vector 31 Occ=0.000000D+00 E= 2.186496D-01 Symmetry=b2u 29869 MO Center= 3.7D-20, -1.3D-09, 3.7D-20, r^2= 5.0D+00 29870 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29871 ----- ------------ --------------- ----- ------------ --------------- 29872 20 -1.338735 5 Xe py 17 1.218451 5 Xe py 29873 14 0.490581 5 Xe py 11 0.209547 5 Xe py 29874 29875 Vector 32 Occ=0.000000D+00 E= 3.103803D-01 Symmetry=ag 29876 MO Center= 7.9D-26, 8.3D-27, 2.9D-26, r^2= 1.9D+00 29877 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29878 ----- ------------ --------------- ----- ------------ --------------- 29879 39 1.013829 5 Xe dzz 34 -0.742061 5 Xe dxx 29880 33 0.343783 5 Xe dzz 37 -0.271499 5 Xe dyy 29881 28 -0.251767 5 Xe dxx 29882 29883 Vector 33 Occ=0.000000D+00 E= 3.103817D-01 Symmetry=b2g 29884 MO Center= -1.3D-34, -7.7D-36, -1.9D-34, r^2= 1.9D+00 29885 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29886 ----- ------------ --------------- ----- ------------ --------------- 29887 36 1.817809 5 Xe dxz 30 0.616551 5 Xe dxz 29888 24 -0.219053 5 Xe dxz 29889 29890 Vector 34 Occ=0.000000D+00 E= 3.103898D-01 Symmetry=b3g 29891 MO Center= -6.4D-36, 8.7D-35, 1.0D-34, r^2= 1.9D+00 29892 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29893 ----- ------------ --------------- ----- ------------ --------------- 29894 38 1.817809 5 Xe dyz 32 0.616551 5 Xe dyz 29895 26 -0.219053 5 Xe dyz 29896 29897 Vector 35 Occ=0.000000D+00 E= 3.103979D-01 Symmetry=b1g 29898 MO Center= 7.7D-35, 2.1D-34, 6.4D-36, r^2= 1.9D+00 29899 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29900 ----- ------------ --------------- ----- ------------ --------------- 29901 35 1.817809 5 Xe dxy 29 0.616550 5 Xe dxy 29902 23 -0.219053 5 Xe dxy 29903 29904 Vector 36 Occ=0.000000D+00 E= 3.103994D-01 Symmetry=ag 29905 MO Center= 6.8D-27, 9.3D-27, -1.5D-26, r^2= 1.9D+00 29906 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29907 ----- ------------ --------------- ----- ------------ --------------- 29908 37 1.013674 5 Xe dyy 34 -0.742174 5 Xe dxx 29909 31 0.343890 5 Xe dyy 39 -0.271768 5 Xe dzz 29910 28 -0.251645 5 Xe dxx 29911 29912 Vector 37 Occ=0.000000D+00 E= 1.186939D+00 Symmetry=ag 29913 MO Center= -4.8D-25, 4.9D-24, -1.1D-25, r^2= 2.8D+00 29914 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29915 ----- ------------ --------------- ----- ------------ --------------- 29916 6 5.801766 5 Xe s 34 -2.747825 5 Xe dxx 29917 37 -2.747830 5 Xe dyy 39 -2.747819 5 Xe dzz 29918 28 1.541442 5 Xe dxx 31 1.541440 5 Xe dyy 29919 33 1.541444 5 Xe dzz 5 -1.399334 5 Xe s 29920 4 1.322594 5 Xe s 2 -0.152067 5 Xe s 29921 29922 29923 center of mass 29924 -------------- 29925 x = 0.00000000 y = 0.00000000 z = 0.00000000 29926 29927 moments of inertia (a.u.) 29928 ------------------ 29929 0.000000000000 0.000000000000 0.000000000000 29930 0.000000000000 0.000000000000 0.000000000000 29931 0.000000000000 0.000000000000 0.000000000000 29932 29933 Multipole analysis of the density 29934 --------------------------------- 29935 29936 L x y z total alpha beta nuclear 29937 - - - - ----- ----- ---- ------- 29938 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 29939 29940 1 1 0 0 0.000000 0.000000 0.000000 0.000000 29941 1 0 1 0 0.000000 0.000000 0.000000 0.000000 29942 1 0 0 1 0.000000 0.000000 0.000000 0.000000 29943 29944 2 2 0 0 -20.772038 -10.386019 -10.386019 0.000000 29945 2 1 1 0 0.000000 0.000000 0.000000 0.000000 29946 2 1 0 1 0.000000 0.000000 0.000000 0.000000 29947 2 0 2 0 -20.771833 -10.385917 -10.385917 0.000000 29948 2 0 1 1 0.000000 0.000000 0.000000 0.000000 29949 2 0 0 2 -20.772243 -10.386121 -10.386121 0.000000 29950 29951 NWChem TDDFT Module 29952 ------------------- 29953 29954 29955 General Information 29956 ------------------- 29957 No. of orbitals : 78 29958 Alpha orbitals : 39 29959 Beta orbitals : 39 29960 Alpha frozen cores : 0 29961 Beta frozen cores : 0 29962 Alpha frozen virtuals : 0 29963 Beta frozen virtuals : 0 29964 Spin multiplicity : 1 29965 Number of AO functions : 39 29966 Use of symmetry is : off 29967 Symmetry adaption is : on 29968 Schwarz screening : 0.10D-07 29969 29970 XC Information 29971 -------------- 29972 S12h Method XC Functional 29973 Hartree-Fock (Exact) Exchange 0.25 29974 Slater Exchange Functional 0.77 local 29975 S12h(GGA-part) Exchange Functional 0.75 non-local 29976 Perdew 1991 LDA Correlation Functional 1.00 local 29977 PerdewBurkeErnz. Correlation Functional 1.00 non-local 29978 29979 TDDFT Information 29980 ----------------- 29981 Calculation type : Tamm-Dancoff TDDFT 29982 Wavefunction type : Restricted singlets & triplets 29983 No. of electrons : 54 29984 Alpha electrons : 27 29985 Beta electrons : 27 29986 No. of roots : 1 29987 Max subspacesize : 4200 29988 Max iterations : 100 29989 Target root : 1 29990 Target symmetry : none 29991 Symmetry restriction : off 29992 Algorithm : Optimal 29993 Davidson threshold : 0.10D-03 29994 29995 Memory Information 29996 ------------------ 29997 Available GA space size is 26212879 doubles 29998 Available MA space size is 26208370 doubles 29999 Length of a trial vector is 324 30000 Algorithm : Incore multiple tensor contraction 30001 Estimated peak GA usage is 4099455 doubles 30002 Estimated peak MA usage is 600 doubles 30003 30004 1 smallest eigenvalue differences (eV) 30005-------------------------------------------------------- 30006 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 30007-------------------------------------------------------- 30008 1 1 27 28 b2u -0.351 0.179 14.417 30009-------------------------------------------------------- 30010 30011 Entering Davidson iterations 30012 Restricted singlet excited states 30013 30014 Iter NTrls NConv DeltaV DeltaE Time 30015 ---- ------ ------ --------- --------- --------- 30016 1 1 0 0.18E-01 0.10+100 7.0 30017 2 2 0 0.78E-02 0.33E-03 6.6 30018 3 3 0 0.26E-03 0.13E-04 6.6 30019 4 4 1 0.61E-05 0.15E-07 6.6 30020 ---- ------ ------ --------- --------- --------- 30021 Convergence criterion met 30022 30023 Ground state ag -7234.106310340341 a.u. 30024 30025 ---------------------------------------------------------------------------- 30026 Root 1 singlet b2u 0.473023822 a.u. 12.8716 eV 30027 ---------------------------------------------------------------------------- 30028 Transition Moments X 0.00000 Y -1.03215 Z 0.00000 30029 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 30030 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 30031 Dipole Oscillator Strength 0.33595 30032 30033 Occ. 27 b2u --- Virt. 28 ag 0.99958 30034 30035 Target root = 1 30036 Target symmetry = none 30037 Ground state energy = -7234.106310340341 30038 Excitation energy = 0.473023822036 30039 Excited state energy = -7233.633286518305 30040 30041 30042 1 smallest eigenvalue differences (eV) 30043-------------------------------------------------------- 30044 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 30045-------------------------------------------------------- 30046 1 1 27 28 b2u -0.351 0.179 14.417 30047-------------------------------------------------------- 30048 30049 Entering Davidson iterations 30050 Restricted triplet excited states 30051 30052 Iter NTrls NConv DeltaV DeltaE Time 30053 ---- ------ ------ --------- --------- --------- 30054 1 1 0 0.29E-01 0.10+100 6.6 30055 2 2 0 0.34E-02 0.13E-02 6.6 30056 3 3 0 0.24E-02 0.11E-03 6.6 30057 4 4 0 0.16E-03 0.44E-05 6.6 30058 5 5 1 0.11E-05 0.54E-08 6.7 30059 ---- ------ ------ --------- --------- --------- 30060 Convergence criterion met 30061 30062 Ground state ag -7234.106310340341 a.u. 30063 30064 ---------------------------------------------------------------------------- 30065 Root 1 triplet b2u 0.452929730 a.u. 12.3249 eV 30066 ---------------------------------------------------------------------------- 30067 Transition Moments Spin forbidden 30068 Oscillator Strength Spin forbidden 30069 30070 Occ. 27 b2u --- Virt. 28 ag 0.99683 30071 30072 Target root = 1 30073 Target symmetry = none 30074 Ground state energy = -7234.106310340341 30075 Excitation energy = 0.452929729845 30076 Excited state energy = -7233.653380610496 30077 30078 30079 Task times cpu: 74.0s wall: 74.1s 30080 30081 30082 NWChem Input Module 30083 ------------------- 30084 30085 30086 30087 NWChem DFT Module 30088 ----------------- 30089 30090 30091 30092 30093 Summary of "ao basis" -> "ao basis" (cartesian) 30094 ------------------------------------------------------------------------------ 30095 Tag Description Shells Functions and Types 30096 ---------------- ------------------------------ ------ --------------------- 30097 Xe user specified 14 39 6s5p3d 30098 30099 30100 Symmetry analysis of basis 30101 -------------------------- 30102 30103 ag 15 30104 au 0 30105 b1g 3 30106 b1u 5 30107 b2g 3 30108 b2u 5 30109 b3g 3 30110 b3u 5 30111 30112 Caching 1-el integrals 30113 30114 General Information 30115 ------------------- 30116 SCF calculation type: DFT 30117 Wavefunction type: closed shell. 30118 No. of atoms : 5 30119 No. of electrons : 54 30120 Alpha electrons : 27 30121 Beta electrons : 27 30122 Charge : 0 30123 Spin multiplicity: 1 30124 Use of symmetry is: off; symmetry adaption is: on 30125 Maximum number of iterations: 30 30126 AO basis - number of functions: 39 30127 number of shells: 14 30128 Convergence on energy requested: 1.00D-06 30129 Convergence on density requested: 1.00D-05 30130 Convergence on gradient requested: 5.00D-04 30131 30132 XC Information 30133 -------------- 30134 SSB-D Method XC Functional 30135 Slater Exchange Functional 1.080 local 30136 SSB-1 Exchange Functional 1.000 non-local 30137 KT1 gradient correction 0.359 non-local 30138 Perdew 1991 LDA Correlation Functional 1.000 local 30139 simplified PBE Correlation Potential 1.000 non-local 30140 30141 Grid Information 30142 ---------------- 30143 Grid used for XC integration: medium 30144 Radial quadrature: Mura-Knowles 30145 Angular quadrature: Lebedev. 30146 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 30147 --- ---------- --------- --------- --------- 30148 bq 0.00 0 0.0 0 30149 Xe 1.40 123 6.0 590 30150 Grid pruning is: on 30151 Number of quadrature shells: 123 30152 Spatial weights used: Erf1 30153 30154 Convergence Information 30155 ----------------------- 30156 Convergence aids based upon iterative change in 30157 total energy or number of iterations. 30158 Levelshifting, if invoked, occurs when the 30159 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 30160 DIIS, if invoked, will attempt to extrapolate 30161 using up to (NFOCK): 10 stored Fock matrices. 30162 30163 Damping( 0%) Levelshifting(0.5) DIIS 30164 --------------- ------------------- --------------- 30165 dE on: start ASAP start 30166 dE off: 2 iters 30 iters 30 iters 30167 30168 30169 Screening Tolerance Information 30170 ------------------------------- 30171 Density screening/tol_rho: 1.00D-10 30172 AO Gaussian exp screening on grid/accAOfunc: 14 30173 CD Gaussian exp screening on grid/accCDfunc: 20 30174 XC Gaussian exp screening on grid/accXCfunc: 20 30175 Schwarz screening/accCoul: 1.00D-08 30176 30177 30178 Superposition of Atomic Density Guess 30179 ------------------------------------- 30180 30181 Sum of atomic energies: -7231.25406038 30182 30183 Non-variational initial energy 30184 ------------------------------ 30185 30186 Total energy = -7231.254059 30187 1-e energy = -9930.471514 30188 2-e energy = 2699.217456 30189 HOMO = -0.458175 30190 LUMO = 0.296206 30191 30192 30193 Symmetry analysis of molecular orbitals - initial 30194 ------------------------------------------------- 30195 30196 Numbering of irreducible representations: 30197 30198 1 ag 2 au 3 b1g 4 b1u 5 b2g 30199 6 b2u 7 b3g 8 b3u 30200 30201 Orbital symmetries: 30202 30203 1 ag 2 ag 3 b1u 4 b3u 5 b2u 30204 6 ag 7 b1u 8 b3u 9 b2u 10 ag 30205 11 b2g 12 b3g 13 b1g 14 ag 15 ag 30206 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 30207 21 b3g 22 b1g 23 ag 24 ag 25 b1u 30208 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 30209 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 30210 36 ag 37 ag 30211 30212 Time after variat. SCF: 3242.1 30213 Time prior to 1st pass: 3242.1 30214 30215 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 30216 Record size in doubles = 12289 No. of grid_pts per rec = 3070 30217 Max. records in memory = 27 Max. recs in file = ********* 30218 30219 30220 !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated 30221 30222 Symmetry fudging 30223 30224 !! scf_movecs_sym_adapt: 1 vectors were symmetry contaminated 30225 30226 30227 Memory utilization after 1st SCF pass: 30228 Heap Space remaining (MW): 12.77 12769388 30229 Stack Space remaining (MW): 13.11 13106872 30230 30231 convergence iter energy DeltaE RMS-Dens Diis-err time 30232 ---------------- ----- ----------------- --------- --------- --------- ------ 30233 d= 0,ls=0.0,diis 1 -7243.0905891349 -7.24D+03 1.96D-02 7.00D-01 3244.2 30234 30235 !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated 30236 30237 Symmetry fudging 30238 d= 0,ls=0.0,diis 2 -7243.0938874591 -3.30D-03 8.67D-03 9.29D-03 3246.2 30239 30240 !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated 30241 30242 Symmetry fudging 30243 d= 0,ls=0.0,diis 3 -7243.0945234365 -6.36D-04 3.55D-03 3.74D-03 3248.2 30244 30245 !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated 30246 30247 Symmetry fudging 30248 d= 0,ls=0.0,diis 4 -7243.0950885565 -5.65D-04 1.40D-04 4.44D-06 3250.3 30249 30250 !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated 30251 30252 Symmetry fudging 30253 d= 0,ls=0.0,diis 5 -7243.0950895208 -9.64D-07 3.65D-06 4.24D-09 3252.3 30254 30255 30256 Total DFT energy = -7243.095089520797 30257 One electron energy = -9933.436279251831 30258 Coulomb energy = 2881.126526321152 30259 Exchange-Corr. energy = -190.785336590118 30260 Nuclear repulsion energy = 0.000000000000 30261 30262 Numeric. integr. density = 54.000000162695 30263 30264 Total iterative time = 10.2s 30265 30266 30267 30268 Occupations of the irreducible representations 30269 ---------------------------------------------- 30270 30271 irrep alpha beta 30272 -------- -------- -------- 30273 ag 9.0 9.0 30274 au 0.0 0.0 30275 b1g 2.0 2.0 30276 b1u 4.0 4.0 30277 b2g 2.0 2.0 30278 b2u 4.0 4.0 30279 b3g 2.0 2.0 30280 b3u 4.0 4.0 30281 30282 30283 DFT Final Molecular Orbital Analysis 30284 ------------------------------------ 30285 30286 Vector 17 Occ=2.000000D+00 E=-5.186981D+00 Symmetry=b3u 30287 MO Center= -1.3D-09, 1.4D-18, -1.7D-18, r^2= 1.9D-01 30288 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30289 ----- ------------ --------------- ----- ------------ --------------- 30290 13 1.193633 5 Xe px 10 0.731138 5 Xe px 30291 7 -0.214013 5 Xe px 30292 30293 Vector 18 Occ=2.000000D+00 E=-5.186979D+00 Symmetry=b2u 30294 MO Center= -1.3D-18, 1.1D-09, -1.3D-18, r^2= 1.9D-01 30295 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30296 ----- ------------ --------------- ----- ------------ --------------- 30297 14 1.193633 5 Xe py 11 0.731139 5 Xe py 30298 8 -0.214013 5 Xe py 30299 30300 Vector 19 Occ=2.000000D+00 E=-2.367317D+00 Symmetry=ag 30301 MO Center= -1.1D-23, 3.7D-24, 1.6D-23, r^2= 2.5D-01 30302 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30303 ----- ------------ --------------- ----- ------------ --------------- 30304 33 1.043556 5 Xe dzz 28 -0.763961 5 Xe dxx 30305 27 -0.415539 5 Xe dzz 22 0.304206 5 Xe dxx 30306 31 -0.279594 5 Xe dyy 30307 30308 Vector 20 Occ=2.000000D+00 E=-2.367316D+00 Symmetry=b2g 30309 MO Center= -1.5D-19, -6.8D-29, -1.5D-19, r^2= 2.5D-01 30310 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30311 ----- ------------ --------------- ----- ------------ --------------- 30312 30 1.871265 5 Xe dxz 24 -0.745129 5 Xe dxz 30313 30314 Vector 21 Occ=2.000000D+00 E=-2.367315D+00 Symmetry=b3g 30315 MO Center= 5.8D-29, 1.3D-19, -1.1D-19, r^2= 2.5D-01 30316 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30317 ----- ------------ --------------- ----- ------------ --------------- 30318 32 1.871265 5 Xe dyz 26 -0.745129 5 Xe dyz 30319 30320 Vector 22 Occ=2.000000D+00 E=-2.367314D+00 Symmetry=b1g 30321 MO Center= -1.1D-19, 1.3D-19, 5.8D-29, r^2= 2.5D-01 30322 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30323 ----- ------------ --------------- ----- ------------ --------------- 30324 29 1.871266 5 Xe dxy 23 -0.745129 5 Xe dxy 30325 30326 Vector 23 Occ=2.000000D+00 E=-2.367313D+00 Symmetry=ag 30327 MO Center= 5.7D-24, 6.9D-24, 2.1D-24, r^2= 2.5D-01 30328 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30329 ----- ------------ --------------- ----- ------------ --------------- 30330 31 1.043570 5 Xe dyy 28 -0.763921 5 Xe dxx 30331 25 -0.415545 5 Xe dyy 22 0.304190 5 Xe dxx 30332 33 -0.279650 5 Xe dzz 30333 30334 Vector 24 Occ=2.000000D+00 E=-6.677421D-01 Symmetry=ag 30335 MO Center= -5.9D-10, 5.3D-10, -5.9D-10, r^2= 1.2D+00 30336 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30337 ----- ------------ --------------- ----- ------------ --------------- 30338 5 0.692806 5 Xe s 4 0.620823 5 Xe s 30339 6 -0.401112 5 Xe s 3 -0.280054 5 Xe s 30340 30341 Vector 25 Occ=2.000000D+00 E=-3.105911D-01 Symmetry=b1u 30342 MO Center= 2.2D-20, -3.5D-20, 5.7D-10, r^2= 1.7D+00 30343 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30344 ----- ------------ --------------- ----- ------------ --------------- 30345 18 0.943117 5 Xe pz 15 0.554985 5 Xe pz 30346 12 0.249077 5 Xe pz 21 0.235957 5 Xe pz 30347 30348 Vector 26 Occ=2.000000D+00 E=-3.105804D-01 Symmetry=b3u 30349 MO Center= 5.7D-10, -3.5D-20, 1.9D-20, r^2= 1.7D+00 30350 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30351 ----- ------------ --------------- ----- ------------ --------------- 30352 16 0.943140 5 Xe px 13 0.554993 5 Xe px 30353 10 0.249081 5 Xe px 19 0.235932 5 Xe px 30354 30355 Vector 27 Occ=2.000000D+00 E=-3.105696D-01 Symmetry=b2u 30356 MO Center= 4.0D-20, -5.1D-10, 3.7D-20, r^2= 1.7D+00 30357 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30358 ----- ------------ --------------- ----- ------------ --------------- 30359 17 0.943162 5 Xe py 14 0.555002 5 Xe py 30360 11 0.249084 5 Xe py 20 0.235907 5 Xe py 30361 30362 Vector 28 Occ=0.000000D+00 E= 1.459284D-01 Symmetry=ag 30363 MO Center= -4.7D-09, 2.4D-09, -1.4D-09, r^2= 4.2D+00 30364 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30365 ----- ------------ --------------- ----- ------------ --------------- 30366 6 4.967172 5 Xe s 5 1.731427 5 Xe s 30367 34 -1.238401 5 Xe dxx 37 -1.238494 5 Xe dyy 30368 39 -1.238308 5 Xe dzz 4 0.751603 5 Xe s 30369 28 0.674440 5 Xe dxx 31 0.674409 5 Xe dyy 30370 33 0.674471 5 Xe dzz 3 -0.385346 5 Xe s 30371 30372 Vector 29 Occ=0.000000D+00 E= 1.830768D-01 Symmetry=b1u 30373 MO Center= 1.0D-19, -8.8D-20, 1.4D-09, r^2= 5.0D+00 30374 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30375 ----- ------------ --------------- ----- ------------ --------------- 30376 21 1.339388 5 Xe pz 18 -1.215800 5 Xe pz 30377 15 -0.486153 5 Xe pz 12 -0.206889 5 Xe pz 30378 30379 Vector 30 Occ=0.000000D+00 E= 1.831085D-01 Symmetry=b3u 30380 MO Center= 4.7D-09, -2.9D-19, 3.4D-19, r^2= 5.0D+00 30381 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30382 ----- ------------ --------------- ----- ------------ --------------- 30383 19 1.339392 5 Xe px 16 -1.215783 5 Xe px 30384 13 -0.486143 5 Xe px 10 -0.206885 5 Xe px 30385 30386 Vector 31 Occ=0.000000D+00 E= 1.831403D-01 Symmetry=b2u 30387 MO Center= 1.5D-19, -2.4D-09, 1.5D-19, r^2= 5.0D+00 30388 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30389 ----- ------------ --------------- ----- ------------ --------------- 30390 20 1.339396 5 Xe py 17 -1.215766 5 Xe py 30391 14 -0.486133 5 Xe py 11 -0.206880 5 Xe py 30392 30393 Vector 32 Occ=0.000000D+00 E= 2.569623D-01 Symmetry=ag 30394 MO Center= -4.7D-25, 1.0D-25, 2.6D-25, r^2= 1.9D+00 30395 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30396 ----- ------------ --------------- ----- ------------ --------------- 30397 39 1.013884 5 Xe dzz 34 -0.742086 5 Xe dxx 30398 33 0.338065 5 Xe dzz 37 -0.271488 5 Xe dyy 30399 28 -0.247598 5 Xe dxx 30400 30401 Vector 33 Occ=0.000000D+00 E= 2.569638D-01 Symmetry=b2g 30402 MO Center= 6.1D-35, 3.3D-35, -1.5D-33, r^2= 1.9D+00 30403 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30404 ----- ------------ --------------- ----- ------------ --------------- 30405 36 1.817888 5 Xe dxz 30 0.606314 5 Xe dxz 30406 24 -0.214352 5 Xe dxz 30407 30408 Vector 34 Occ=0.000000D+00 E= 2.569719D-01 Symmetry=b3g 30409 MO Center= -7.3D-39, -4.9D-36, 9.6D-34, r^2= 1.9D+00 30410 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30411 ----- ------------ --------------- ----- ------------ --------------- 30412 38 1.817888 5 Xe dyz 32 0.606314 5 Xe dyz 30413 26 -0.214352 5 Xe dyz 30414 30415 Vector 35 Occ=0.000000D+00 E= 2.569801D-01 Symmetry=b1g 30416 MO Center= 8.2D-34, 1.3D-33, -2.9D-35, r^2= 1.9D+00 30417 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30418 ----- ------------ --------------- ----- ------------ --------------- 30419 35 1.817888 5 Xe dxy 29 0.606314 5 Xe dxy 30420 23 -0.214352 5 Xe dxy 30421 30422 Vector 36 Occ=0.000000D+00 E= 2.569816D-01 Symmetry=ag 30423 MO Center= 2.0D-25, 2.3D-26, 1.5D-26, r^2= 1.9D+00 30424 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30425 ----- ------------ --------------- ----- ------------ --------------- 30426 37 1.013706 5 Xe dyy 34 -0.742214 5 Xe dxx 30427 31 0.338190 5 Xe dyy 39 -0.271803 5 Xe dzz 30428 28 -0.247456 5 Xe dxx 30429 30430 Vector 37 Occ=0.000000D+00 E= 1.130198D+00 Symmetry=ag 30431 MO Center= 1.1D-23, 1.0D-23, 4.4D-24, r^2= 2.8D+00 30432 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30433 ----- ------------ --------------- ----- ------------ --------------- 30434 6 5.797486 5 Xe s 34 -2.733092 5 Xe dxx 30435 37 -2.733098 5 Xe dyy 39 -2.733086 5 Xe dzz 30436 28 1.469840 5 Xe dxx 31 1.469837 5 Xe dyy 30437 33 1.469842 5 Xe dzz 5 -1.334474 5 Xe s 30438 4 1.191218 5 Xe s 2 -0.153879 5 Xe s 30439 30440 30441 center of mass 30442 -------------- 30443 x = 0.00000000 y = 0.00000000 z = 0.00000000 30444 30445 moments of inertia (a.u.) 30446 ------------------ 30447 0.000000000000 0.000000000000 0.000000000000 30448 0.000000000000 0.000000000000 0.000000000000 30449 0.000000000000 0.000000000000 0.000000000000 30450 30451 Multipole analysis of the density 30452 --------------------------------- 30453 30454 L x y z total alpha beta nuclear 30455 - - - - ----- ----- ---- ------- 30456 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 30457 30458 1 1 0 0 0.000000 0.000000 0.000000 0.000000 30459 1 0 1 0 0.000000 0.000000 0.000000 0.000000 30460 1 0 0 1 0.000000 0.000000 0.000000 0.000000 30461 30462 2 2 0 0 -20.670938 -10.335469 -10.335469 0.000000 30463 2 1 1 0 0.000000 0.000000 0.000000 0.000000 30464 2 1 0 1 0.000000 0.000000 0.000000 0.000000 30465 2 0 2 0 -20.670730 -10.335365 -10.335365 0.000000 30466 2 0 1 1 0.000000 0.000000 0.000000 0.000000 30467 2 0 0 2 -20.671147 -10.335574 -10.335574 0.000000 30468 30469 NWChem TDDFT Module 30470 ------------------- 30471 30472 30473 General Information 30474 ------------------- 30475 No. of orbitals : 78 30476 Alpha orbitals : 39 30477 Beta orbitals : 39 30478 Alpha frozen cores : 0 30479 Beta frozen cores : 0 30480 Alpha frozen virtuals : 0 30481 Beta frozen virtuals : 0 30482 Spin multiplicity : 1 30483 Number of AO functions : 39 30484 Use of symmetry is : off 30485 Symmetry adaption is : on 30486 Schwarz screening : 0.10D-07 30487 30488 XC Information 30489 -------------- 30490 SSB-D Method XC Functional 30491 Slater Exchange Functional 1.08 local 30492 SSB-1 Exchange Functional 1.00 non-local 30493 KT1 gradient correction 0.36 non-local 30494 Perdew 1991 LDA Correlation Functional 1.00 local 30495 simplified PBE Correlation Potential 1.00 non-local 30496 30497 TDDFT Information 30498 ----------------- 30499 Calculation type : Tamm-Dancoff TDDFT 30500 Wavefunction type : Restricted singlets & triplets 30501 No. of electrons : 54 30502 Alpha electrons : 27 30503 Beta electrons : 27 30504 No. of roots : 1 30505 Max subspacesize : 4200 30506 Max iterations : 100 30507 Target root : 1 30508 Target symmetry : none 30509 Symmetry restriction : off 30510 Algorithm : Optimal 30511 Davidson threshold : 0.10D-03 30512 30513 Memory Information 30514 ------------------ 30515 Available GA space size is 26212879 doubles 30516 Available MA space size is 26208370 doubles 30517 Length of a trial vector is 324 30518 Algorithm : Incore multiple tensor contraction 30519 Estimated peak GA usage is 4099455 doubles 30520 Estimated peak MA usage is 600 doubles 30521 30522 1 smallest eigenvalue differences (eV) 30523-------------------------------------------------------- 30524 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 30525-------------------------------------------------------- 30526 1 1 27 28 b2u -0.311 0.146 12.422 30527-------------------------------------------------------- 30528 30529 Entering Davidson iterations 30530 Restricted singlet excited states 30531 30532 Iter NTrls NConv DeltaV DeltaE Time 30533 ---- ------ ------ --------- --------- --------- 30534 1 1 0 0.19E-01 0.10+100 3.6 30535 2 2 0 0.12E-01 0.45E-03 3.6 30536 3 3 0 0.20E-03 0.97E-04 3.4 30537 4 4 1 0.28E-05 0.15E-07 3.4 30538 ---- ------ ------ --------- --------- --------- 30539 Convergence criterion met 30540 30541 Ground state ag -7243.095089520797 a.u. 30542 30543 ---------------------------------------------------------------------------- 30544 Root 1 singlet b2u 0.465270117 a.u. 12.6606 eV 30545 ---------------------------------------------------------------------------- 30546 Transition Moments X 0.00000 Y 1.01115 Z 0.00000 30547 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 30548 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 30549 Dipole Oscillator Strength 0.31714 30550 30551 Occ. 27 b2u --- Virt. 28 ag -0.99919 30552 30553 Target root = 1 30554 Target symmetry = none 30555 Ground state energy = -7243.095089520797 30556 Excitation energy = 0.465270117277 30557 Excited state energy = -7242.629819403521 30558 30559 30560 1 smallest eigenvalue differences (eV) 30561-------------------------------------------------------- 30562 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 30563-------------------------------------------------------- 30564 1 1 27 28 b2u -0.311 0.146 12.422 30565-------------------------------------------------------- 30566 30567 Entering Davidson iterations 30568 Restricted triplet excited states 30569 30570 Iter NTrls NConv DeltaV DeltaE Time 30571 ---- ------ ------ --------- --------- --------- 30572 1 1 0 0.18E-01 0.10+100 3.4 30573 2 2 0 0.37E-02 0.63E-03 3.4 30574 3 3 0 0.28E-03 0.84E-04 3.4 30575 4 4 1 0.91E-06 0.46E-07 3.4 30576 ---- ------ ------ --------- --------- --------- 30577 Convergence criterion met 30578 30579 Ground state ag -7243.095089520797 a.u. 30580 30581 ---------------------------------------------------------------------------- 30582 Root 1 triplet b2u 0.445454386 a.u. 12.1214 eV 30583 ---------------------------------------------------------------------------- 30584 Transition Moments Spin forbidden 30585 Oscillator Strength Spin forbidden 30586 30587 Occ. 27 b2u --- Virt. 28 ag 0.99670 30588 30589 Target root = 1 30590 Target symmetry = none 30591 Ground state energy = -7243.095089520797 30592 Excitation energy = 0.445454385597 30593 Excited state energy = -7242.649635135201 30594 30595 30596 Task times cpu: 39.9s wall: 40.0s 30597 30598 30599 NWChem Input Module 30600 ------------------- 30601 30602 30603 30604 NWChem DFT Module 30605 ----------------- 30606 30607 30608 30609 30610 Summary of "ao basis" -> "ao basis" (cartesian) 30611 ------------------------------------------------------------------------------ 30612 Tag Description Shells Functions and Types 30613 ---------------- ------------------------------ ------ --------------------- 30614 Xe user specified 14 39 6s5p3d 30615 30616 30617 Symmetry analysis of basis 30618 -------------------------- 30619 30620 ag 15 30621 au 0 30622 b1g 3 30623 b1u 5 30624 b2g 3 30625 b2u 5 30626 b3g 3 30627 b3u 5 30628 30629 int_init: cando_txs set to always be F 30630 Caching 1-el integrals 30631 30632 General Information 30633 ------------------- 30634 SCF calculation type: DFT 30635 Wavefunction type: closed shell. 30636 No. of atoms : 5 30637 No. of electrons : 54 30638 Alpha electrons : 27 30639 Beta electrons : 27 30640 Charge : 0 30641 Spin multiplicity: 1 30642 Use of symmetry is: off; symmetry adaption is: on 30643 Maximum number of iterations: 30 30644 This is a Direct SCF calculation. 30645 AO basis - number of functions: 39 30646 number of shells: 14 30647 Convergence on energy requested: 1.00D-06 30648 Convergence on density requested: 1.00D-05 30649 Convergence on gradient requested: 5.00D-04 30650 30651 XC Information 30652 -------------- 30653 HSE03 Method XC Functional 30654 Hartree-Fock (Exact) Exchange 0.250 30655 PerdewBurkeErnzerhof Exchange Functional 1.000 30656 CAM-PBE96 Exchange Functional -0.250 30657 Perdew 1991 LDA Correlation Functional 1.000 local 30658 PerdewBurkeErnz. Correlation Functional 1.000 non-local 30659 30660 Range-Separation Parameters 30661 --------------------------- 30662 Alpha : 0.00 30663 Beta : 1.00 30664 Gamma : 0.33 30665 Short-Range HF : T 30666 30667 Grid Information 30668 ---------------- 30669 Grid used for XC integration: medium 30670 Radial quadrature: Mura-Knowles 30671 Angular quadrature: Lebedev. 30672 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 30673 --- ---------- --------- --------- --------- 30674 bq 0.00 0 0.0 0 30675 Xe 1.40 123 6.0 590 30676 Grid pruning is: on 30677 Number of quadrature shells: 123 30678 Spatial weights used: Erf1 30679 30680 Convergence Information 30681 ----------------------- 30682 Convergence aids based upon iterative change in 30683 total energy or number of iterations. 30684 Levelshifting, if invoked, occurs when the 30685 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 30686 DIIS, if invoked, will attempt to extrapolate 30687 using up to (NFOCK): 10 stored Fock matrices. 30688 30689 Damping( 0%) Levelshifting(0.5) DIIS 30690 --------------- ------------------- --------------- 30691 dE on: start ASAP start 30692 dE off: 2 iters 30 iters 30 iters 30693 30694 30695 Screening Tolerance Information 30696 ------------------------------- 30697 Density screening/tol_rho: 1.00D-10 30698 AO Gaussian exp screening on grid/accAOfunc: 14 30699 CD Gaussian exp screening on grid/accCDfunc: 20 30700 XC Gaussian exp screening on grid/accXCfunc: 20 30701 Schwarz screening/accCoul: 1.00D-08 30702 30703 30704 Superposition of Atomic Density Guess 30705 ------------------------------------- 30706 30707 Sum of atomic energies: -7231.25406038 30708 30709 Non-variational initial energy 30710 ------------------------------ 30711 30712 Total energy = -7231.254059 30713 1-e energy = -9930.471514 30714 2-e energy = 2699.217456 30715 HOMO = -0.458175 30716 LUMO = 0.296206 30717 30718 30719 Symmetry analysis of molecular orbitals - initial 30720 ------------------------------------------------- 30721 30722 Numbering of irreducible representations: 30723 30724 1 ag 2 au 3 b1g 4 b1u 5 b2g 30725 6 b2u 7 b3g 8 b3u 30726 30727 Orbital symmetries: 30728 30729 1 ag 2 ag 3 b1u 4 b3u 5 b2u 30730 6 ag 7 b1u 8 b3u 9 b2u 10 ag 30731 11 b2g 12 b3g 13 b1g 14 ag 15 ag 30732 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 30733 21 b3g 22 b1g 23 ag 24 ag 25 b1u 30734 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 30735 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 30736 36 ag 37 ag 30737 30738 Time after variat. SCF: 3280.8 30739 Time prior to 1st pass: 3280.8 30740 30741 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 30742 Record size in doubles = 12289 No. of grid_pts per rec = 3070 30743 Max. records in memory = 27 Max. recs in file = ********* 30744 30745 30746 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 30747 30748 Symmetry fudging 30749 30750 Memory utilization after 1st SCF pass: 30751 Heap Space remaining (MW): 12.77 12774738 30752 Stack Space remaining (MW): 13.11 13106872 30753 30754 convergence iter energy DeltaE RMS-Dens Diis-err time 30755 ---------------- ----- ----------------- --------- --------- --------- ------ 30756 d= 0,ls=0.0,diis 1 -7233.6865657386 -7.23D+03 1.30D-02 2.12D+00 3282.5 30757 30758 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 30759 30760 Symmetry fudging 30761 d= 0,ls=0.0,diis 2 -7233.6903160729 -3.75D-03 4.29D-03 2.07D-03 3284.1 30762 30763 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 30764 30765 Symmetry fudging 30766 d= 0,ls=0.0,diis 3 -7233.6904968219 -1.81D-04 1.77D-03 1.09D-03 3285.7 30767 30768 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 30769 30770 Symmetry fudging 30771 d= 0,ls=0.0,diis 4 -7233.6906666265 -1.70D-04 3.80D-05 3.02D-07 3287.4 30772 30773 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 30774 30775 Symmetry fudging 30776 d= 0,ls=0.0,diis 5 -7233.6906666917 -6.52D-08 3.23D-06 2.41D-09 3289.0 30777 30778 30779 Total DFT energy = -7233.690666691714 30780 One electron energy = -9931.704384529685 30781 Coulomb energy = 2879.311004417349 30782 Exchange-Corr. energy = -181.297286579377 30783 Nuclear repulsion energy = 0.000000000000 30784 30785 Numeric. integr. density = 54.000000163653 30786 30787 Total iterative time = 8.2s 30788 30789 30790 30791 Occupations of the irreducible representations 30792 ---------------------------------------------- 30793 30794 irrep alpha beta 30795 -------- -------- -------- 30796 ag 9.0 9.0 30797 au 0.0 0.0 30798 b1g 2.0 2.0 30799 b1u 4.0 4.0 30800 b2g 2.0 2.0 30801 b2u 4.0 4.0 30802 b3g 2.0 2.0 30803 b3u 4.0 4.0 30804 30805 30806 DFT Final Molecular Orbital Analysis 30807 ------------------------------------ 30808 30809 Vector 17 Occ=2.000000D+00 E=-5.286699D+00 Symmetry=b3u 30810 MO Center= -3.8D-10, 1.7D-19, -2.0D-19, r^2= 1.9D-01 30811 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30812 ----- ------------ --------------- ----- ------------ --------------- 30813 13 1.189486 5 Xe px 10 0.731452 5 Xe px 30814 7 -0.214508 5 Xe px 30815 30816 Vector 18 Occ=2.000000D+00 E=-5.286698D+00 Symmetry=b2u 30817 MO Center= -1.5D-19, 3.3D-10, -1.5D-19, r^2= 1.9D-01 30818 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30819 ----- ------------ --------------- ----- ------------ --------------- 30820 14 1.189486 5 Xe py 11 0.731452 5 Xe py 30821 8 -0.214508 5 Xe py 30822 30823 Vector 19 Occ=2.000000D+00 E=-2.384863D+00 Symmetry=ag 30824 MO Center= -6.2D-25, 2.1D-25, 9.5D-25, r^2= 2.5D-01 30825 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30826 ----- ------------ --------------- ----- ------------ --------------- 30827 33 1.041150 5 Xe dzz 28 -0.762174 5 Xe dxx 30828 27 -0.416668 5 Xe dzz 22 0.305022 5 Xe dxx 30829 31 -0.278975 5 Xe dyy 30830 30831 Vector 20 Occ=2.000000D+00 E=-2.384862D+00 Symmetry=b2g 30832 MO Center= -1.5D-20, -1.7D-30, -1.4D-20, r^2= 2.5D-01 30833 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30834 ----- ------------ --------------- ----- ------------ --------------- 30835 30 1.866938 5 Xe dxz 24 -0.747148 5 Xe dxz 30836 30837 Vector 21 Occ=2.000000D+00 E=-2.384861D+00 Symmetry=b3g 30838 MO Center= 1.6D-30, 1.3D-20, -1.1D-20, r^2= 2.5D-01 30839 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30840 ----- ------------ --------------- ----- ------------ --------------- 30841 32 1.866938 5 Xe dyz 26 -0.747148 5 Xe dyz 30842 30843 Vector 22 Occ=2.000000D+00 E=-2.384860D+00 Symmetry=b1g 30844 MO Center= -1.1D-20, 1.2D-20, 1.6D-30, r^2= 2.5D-01 30845 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30846 ----- ------------ --------------- ----- ------------ --------------- 30847 29 1.866938 5 Xe dxy 23 -0.747148 5 Xe dxy 30848 30849 Vector 23 Occ=2.000000D+00 E=-2.384859D+00 Symmetry=ag 30850 MO Center= 3.2D-25, 3.9D-25, 1.4D-25, r^2= 2.5D-01 30851 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30852 ----- ------------ --------------- ----- ------------ --------------- 30853 31 1.041149 5 Xe dyy 28 -0.762175 5 Xe dxx 30854 25 -0.416668 5 Xe dyy 22 0.305022 5 Xe dxx 30855 33 -0.278975 5 Xe dzz 30856 30857 Vector 24 Occ=2.000000D+00 E=-6.991442D-01 Symmetry=ag 30858 MO Center= -1.2D-10, 1.1D-10, -1.2D-10, r^2= 1.2D+00 30859 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30860 ----- ------------ --------------- ----- ------------ --------------- 30861 5 0.705531 5 Xe s 4 0.601376 5 Xe s 30862 6 -0.421196 5 Xe s 3 -0.286108 5 Xe s 30863 30864 Vector 25 Occ=2.000000D+00 E=-3.175306D-01 Symmetry=b1u 30865 MO Center= 4.1D-20, -4.3D-20, 1.0D-10, r^2= 1.7D+00 30866 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30867 ----- ------------ --------------- ----- ------------ --------------- 30868 18 0.940881 5 Xe pz 15 0.559486 5 Xe pz 30869 12 0.252480 5 Xe pz 21 0.238447 5 Xe pz 30870 30871 Vector 26 Occ=2.000000D+00 E=-3.175199D-01 Symmetry=b3u 30872 MO Center= 1.0D-10, -4.2D-20, 4.0D-20, r^2= 1.7D+00 30873 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30874 ----- ------------ --------------- ----- ------------ --------------- 30875 16 0.940903 5 Xe px 13 0.559495 5 Xe px 30876 10 0.252483 5 Xe px 19 0.238422 5 Xe px 30877 30878 Vector 27 Occ=2.000000D+00 E=-3.175093D-01 Symmetry=b2u 30879 MO Center= 4.5D-20, -9.7D-11, 4.4D-20, r^2= 1.7D+00 30880 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30881 ----- ------------ --------------- ----- ------------ --------------- 30882 17 0.940925 5 Xe py 14 0.559504 5 Xe py 30883 11 0.252487 5 Xe py 20 0.238398 5 Xe py 30884 30885 Vector 28 Occ=0.000000D+00 E= 1.549495D-01 Symmetry=ag 30886 MO Center= -2.9D-09, 1.1D-09, 1.6D-10, r^2= 4.2D+00 30887 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30888 ----- ------------ --------------- ----- ------------ --------------- 30889 6 4.943759 5 Xe s 5 1.747842 5 Xe s 30890 34 -1.225862 5 Xe dxx 37 -1.225947 5 Xe dyy 30891 39 -1.225777 5 Xe dzz 4 0.717834 5 Xe s 30892 28 0.652674 5 Xe dxx 31 0.652645 5 Xe dyy 30893 33 0.652703 5 Xe dzz 3 -0.387354 5 Xe s 30894 30895 Vector 29 Occ=0.000000D+00 E= 1.942836D-01 Symmetry=b1u 30896 MO Center= 7.0D-21, -7.6D-21, -1.5D-10, r^2= 5.0D+00 30897 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30898 ----- ------------ --------------- ----- ------------ --------------- 30899 21 -1.338955 5 Xe pz 18 1.217592 5 Xe pz 30900 15 0.490913 5 Xe pz 12 0.210017 5 Xe pz 30901 30902 Vector 30 Occ=0.000000D+00 E= 1.943153D-01 Symmetry=b3u 30903 MO Center= 2.9D-09, -4.0D-20, 4.8D-20, r^2= 5.0D+00 30904 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30905 ----- ------------ --------------- ----- ------------ --------------- 30906 19 -1.338960 5 Xe px 16 1.217575 5 Xe px 30907 13 0.490903 5 Xe px 10 0.210012 5 Xe px 30908 30909 Vector 31 Occ=0.000000D+00 E= 1.943469D-01 Symmetry=b2u 30910 MO Center= 2.2D-20, -1.1D-09, 2.2D-20, r^2= 5.0D+00 30911 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30912 ----- ------------ --------------- ----- ------------ --------------- 30913 20 -1.338964 5 Xe py 17 1.217558 5 Xe py 30914 14 0.490892 5 Xe py 11 0.210007 5 Xe py 30915 30916 Vector 32 Occ=0.000000D+00 E= 2.786441D-01 Symmetry=ag 30917 MO Center= 6.0D-26, 9.4D-27, -7.7D-27, r^2= 1.9D+00 30918 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30919 ----- ------------ --------------- ----- ------------ --------------- 30920 39 1.013813 5 Xe dzz 34 -0.742052 5 Xe dxx 30921 33 0.345297 5 Xe dzz 37 -0.271479 5 Xe dyy 30922 28 -0.252883 5 Xe dxx 30923 30924 Vector 33 Occ=0.000000D+00 E= 2.786456D-01 Symmetry=b2g 30925 MO Center= 5.5D-35, -1.7D-36, -1.2D-34, r^2= 1.9D+00 30926 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30927 ----- ------------ --------------- ----- ------------ --------------- 30928 36 1.817778 5 Xe dxz 30 0.619272 5 Xe dxz 30929 24 -0.220420 5 Xe dxz 30930 30931 Vector 34 Occ=0.000000D+00 E= 2.786536D-01 Symmetry=b3g 30932 MO Center= 2.5D-38, -3.3D-35, 4.1D-35, r^2= 1.9D+00 30933 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30934 ----- ------------ --------------- ----- ------------ --------------- 30935 38 1.817778 5 Xe dyz 32 0.619272 5 Xe dyz 30936 26 -0.220420 5 Xe dyz 30937 30938 Vector 35 Occ=0.000000D+00 E= 2.786617D-01 Symmetry=b1g 30939 MO Center= 7.2D-35, 6.9D-35, -1.3D-36, r^2= 1.9D+00 30940 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30941 ----- ------------ --------------- ----- ------------ --------------- 30942 35 1.817778 5 Xe dxy 29 0.619272 5 Xe dxy 30943 23 -0.220420 5 Xe dxy 30944 30945 Vector 36 Occ=0.000000D+00 E= 2.786632D-01 Symmetry=ag 30946 MO Center= -1.4D-25, -1.7D-26, -1.8D-27, r^2= 1.9D+00 30947 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30948 ----- ------------ --------------- ----- ------------ --------------- 30949 37 1.013655 5 Xe dyy 34 -0.742158 5 Xe dxx 30950 31 0.345411 5 Xe dyy 39 -0.271779 5 Xe dzz 30951 28 -0.252751 5 Xe dxx 30952 30953 Vector 37 Occ=0.000000D+00 E= 1.146835D+00 Symmetry=ag 30954 MO Center= 3.7D-24, 1.2D-24, -4.1D-25, r^2= 2.8D+00 30955 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30956 ----- ------------ --------------- ----- ------------ --------------- 30957 6 5.839503 5 Xe s 34 -2.755973 5 Xe dxx 30958 37 -2.755979 5 Xe dyy 39 -2.755968 5 Xe dzz 30959 28 1.538635 5 Xe dxx 31 1.538633 5 Xe dyy 30960 33 1.538638 5 Xe dzz 5 -1.376830 5 Xe s 30961 4 1.313721 5 Xe s 2 -0.152574 5 Xe s 30962 30963 30964 center of mass 30965 -------------- 30966 x = 0.00000000 y = 0.00000000 z = 0.00000000 30967 30968 moments of inertia (a.u.) 30969 ------------------ 30970 0.000000000000 0.000000000000 0.000000000000 30971 0.000000000000 0.000000000000 0.000000000000 30972 0.000000000000 0.000000000000 0.000000000000 30973 30974 Multipole analysis of the density 30975 --------------------------------- 30976 30977 L x y z total alpha beta nuclear 30978 - - - - ----- ----- ---- ------- 30979 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 30980 30981 1 1 0 0 0.000000 0.000000 0.000000 0.000000 30982 1 0 1 0 0.000000 0.000000 0.000000 0.000000 30983 1 0 0 1 0.000000 0.000000 0.000000 0.000000 30984 30985 2 2 0 0 -20.731339 -10.365669 -10.365669 0.000000 30986 2 1 1 0 0.000000 0.000000 0.000000 0.000000 30987 2 1 0 1 0.000000 0.000000 0.000000 0.000000 30988 2 0 2 0 -20.731134 -10.365567 -10.365567 0.000000 30989 2 0 1 1 0.000000 0.000000 0.000000 0.000000 30990 2 0 0 2 -20.731544 -10.365772 -10.365772 0.000000 30991 30992 int_init: cando_txs set to always be F 30993 NWChem TDDFT Module 30994 ------------------- 30995 30996 30997 General Information 30998 ------------------- 30999 No. of orbitals : 78 31000 Alpha orbitals : 39 31001 Beta orbitals : 39 31002 Alpha frozen cores : 0 31003 Beta frozen cores : 0 31004 Alpha frozen virtuals : 0 31005 Beta frozen virtuals : 0 31006 Spin multiplicity : 1 31007 Number of AO functions : 39 31008 Use of symmetry is : off 31009 Symmetry adaption is : on 31010 Schwarz screening : 0.10D-07 31011 31012 XC Information 31013 -------------- 31014 HSE03 Method XC Functional 31015 Hartree-Fock (Exact) Exchange 0.25 31016 PerdewBurkeErnzerhof Exchange Functional 1.00 31017 CAM-PBE96 Exchange Functional -0.25 31018 Perdew 1991 LDA Correlation Functional 1.00 local 31019 PerdewBurkeErnz. Correlation Functional 1.00 non-local 31020 31021 TDDFT Information 31022 ----------------- 31023 Calculation type : Tamm-Dancoff TDDFT 31024 Wavefunction type : Restricted singlets & triplets 31025 No. of electrons : 54 31026 Alpha electrons : 27 31027 Beta electrons : 27 31028 No. of roots : 1 31029 Max subspacesize : 4200 31030 Max iterations : 100 31031 Target root : 1 31032 Target symmetry : none 31033 Symmetry restriction : off 31034 Algorithm : Optimal 31035 Davidson threshold : 0.10D-03 31036 31037 Memory Information 31038 ------------------ 31039 Available GA space size is 26212879 doubles 31040 Available MA space size is 26213720 doubles 31041 Length of a trial vector is 324 31042 Algorithm : Incore multiple tensor contraction 31043 Estimated peak GA usage is 4099455 doubles 31044 Estimated peak MA usage is 600 doubles 31045 31046 1 smallest eigenvalue differences (eV) 31047-------------------------------------------------------- 31048 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 31049-------------------------------------------------------- 31050 1 1 27 28 b2u -0.318 0.155 12.856 31051-------------------------------------------------------- 31052 31053 Entering Davidson iterations 31054 Restricted singlet excited states 31055 31056 Iter NTrls NConv DeltaV DeltaE Time 31057 ---- ------ ------ --------- --------- --------- 31058 1 1 0 0.17E-01 0.10+100 3.7 31059 2 2 0 0.97E-02 0.29E-03 3.6 31060 3 3 1 0.86E-04 0.25E-04 3.6 31061 ---- ------ ------ --------- --------- --------- 31062 Convergence criterion met 31063 31064 Ground state ag -7233.690666691714 a.u. 31065 31066 ---------------------------------------------------------------------------- 31067 Root 1 singlet b2u 0.470673476 a.u. 12.8077 eV 31068 ---------------------------------------------------------------------------- 31069 Transition Moments X 0.00000 Y 1.04017 Z 0.00000 31070 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 31071 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 31072 Dipole Oscillator Strength 0.33950 31073 31074 Occ. 27 b2u --- Virt. 28 ag -0.99958 31075 31076 Target root = 1 31077 Target symmetry = none 31078 Ground state energy = -7233.690666691714 31079 Excitation energy = 0.470673476176 31080 Excited state energy = -7233.219993215537 31081 31082 31083 1 smallest eigenvalue differences (eV) 31084-------------------------------------------------------- 31085 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 31086-------------------------------------------------------- 31087 1 1 27 28 b2u -0.318 0.155 12.856 31088-------------------------------------------------------- 31089 31090 Entering Davidson iterations 31091 Restricted triplet excited states 31092 31093 Iter NTrls NConv DeltaV DeltaE Time 31094 ---- ------ ------ --------- --------- --------- 31095 1 1 0 0.22E-01 0.10+100 3.6 31096 2 2 0 0.40E-02 0.10E-02 3.6 31097 3 3 0 0.22E-03 0.90E-04 3.6 31098 4 4 1 0.15E-05 0.87E-08 3.6 31099 ---- ------ ------ --------- --------- --------- 31100 Convergence criterion met 31101 31102 Ground state ag -7233.690666691714 a.u. 31103 31104 ---------------------------------------------------------------------------- 31105 Root 1 triplet b2u 0.450643417 a.u. 12.2626 eV 31106 ---------------------------------------------------------------------------- 31107 Transition Moments Spin forbidden 31108 Oscillator Strength Spin forbidden 31109 31110 Occ. 27 b2u --- Virt. 28 ag 0.99608 31111 31112 Target root = 1 31113 Target symmetry = none 31114 Ground state energy = -7233.690666691714 31115 Excitation energy = 0.450643417314 31116 Excited state energy = -7233.240023274400 31117 31118 31119 Task times cpu: 34.4s wall: 34.5s 31120 31121 31122 NWChem Input Module 31123 ------------------- 31124 31125 31126 31127 NWChem DFT Module 31128 ----------------- 31129 31130 31131 31132 31133 Summary of "ao basis" -> "ao basis" (cartesian) 31134 ------------------------------------------------------------------------------ 31135 Tag Description Shells Functions and Types 31136 ---------------- ------------------------------ ------ --------------------- 31137 Xe user specified 14 39 6s5p3d 31138 31139 31140 Symmetry analysis of basis 31141 -------------------------- 31142 31143 ag 15 31144 au 0 31145 b1g 3 31146 b1u 5 31147 b2g 3 31148 b2u 5 31149 b3g 3 31150 b3u 5 31151 31152 int_init: cando_txs set to always be F 31153 Caching 1-el integrals 31154 31155 General Information 31156 ------------------- 31157 SCF calculation type: DFT 31158 Wavefunction type: closed shell. 31159 No. of atoms : 5 31160 No. of electrons : 54 31161 Alpha electrons : 27 31162 Beta electrons : 27 31163 Charge : 0 31164 Spin multiplicity: 1 31165 Use of symmetry is: off; symmetry adaption is: on 31166 Maximum number of iterations: 30 31167 This is a Direct SCF calculation. 31168 AO basis - number of functions: 39 31169 number of shells: 14 31170 Convergence on energy requested: 1.00D-06 31171 Convergence on density requested: 1.00D-05 31172 Convergence on gradient requested: 5.00D-04 31173 31174 XC Information 31175 -------------- 31176 CAM-S12g Method XC Functional 31177 Hartree-Fock (Exact) Exchange 1.000 31178 CAM-S12g(GGA-part) Exchange Functional 1.000 31179 Perdew 1991 LDA Correlation Functional 1.000 local 31180 PerdewBurkeErnz. Correlation Functional 1.000 non-local 31181 31182 Range-Separation Parameters 31183 --------------------------- 31184 Alpha : 0.00 31185 Beta : 0.34 31186 Gamma : 1.52 31187 Short-Range HF : F 31188 31189 Grid Information 31190 ---------------- 31191 Grid used for XC integration: medium 31192 Radial quadrature: Mura-Knowles 31193 Angular quadrature: Lebedev. 31194 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 31195 --- ---------- --------- --------- --------- 31196 bq 0.00 0 0.0 0 31197 Xe 1.40 123 6.0 590 31198 Grid pruning is: on 31199 Number of quadrature shells: 123 31200 Spatial weights used: Erf1 31201 31202 Convergence Information 31203 ----------------------- 31204 Convergence aids based upon iterative change in 31205 total energy or number of iterations. 31206 Levelshifting, if invoked, occurs when the 31207 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 31208 DIIS, if invoked, will attempt to extrapolate 31209 using up to (NFOCK): 10 stored Fock matrices. 31210 31211 Damping( 0%) Levelshifting(0.5) DIIS 31212 --------------- ------------------- --------------- 31213 dE on: start ASAP start 31214 dE off: 2 iters 30 iters 30 iters 31215 31216 31217 Screening Tolerance Information 31218 ------------------------------- 31219 Density screening/tol_rho: 1.00D-10 31220 AO Gaussian exp screening on grid/accAOfunc: 14 31221 CD Gaussian exp screening on grid/accCDfunc: 20 31222 XC Gaussian exp screening on grid/accXCfunc: 20 31223 Schwarz screening/accCoul: 1.00D-08 31224 31225 31226 Superposition of Atomic Density Guess 31227 ------------------------------------- 31228 31229 Sum of atomic energies: -7231.25406038 31230 31231 Non-variational initial energy 31232 ------------------------------ 31233 31234 Total energy = -7231.254059 31235 1-e energy = -9930.471514 31236 2-e energy = 2699.217456 31237 HOMO = -0.458175 31238 LUMO = 0.296206 31239 31240 31241 Symmetry analysis of molecular orbitals - initial 31242 ------------------------------------------------- 31243 31244 Numbering of irreducible representations: 31245 31246 1 ag 2 au 3 b1g 4 b1u 5 b2g 31247 6 b2u 7 b3g 8 b3u 31248 31249 Orbital symmetries: 31250 31251 1 ag 2 ag 3 b1u 4 b3u 5 b2u 31252 6 ag 7 b1u 8 b3u 9 b2u 10 ag 31253 11 b2g 12 b3g 13 b1g 14 ag 15 ag 31254 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 31255 21 b3g 22 b1g 23 ag 24 ag 25 b1u 31256 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 31257 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 31258 36 ag 37 ag 31259 31260 Time after variat. SCF: 3315.2 31261 Time prior to 1st pass: 3315.2 31262 31263 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 31264 Record size in doubles = 12289 No. of grid_pts per rec = 3070 31265 Max. records in memory = 27 Max. recs in file = ********* 31266 31267 31268 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 31269 31270 Symmetry fudging 31271 31272 Memory utilization after 1st SCF pass: 31273 Heap Space remaining (MW): 12.77 12774738 31274 Stack Space remaining (MW): 13.11 13106872 31275 31276 convergence iter energy DeltaE RMS-Dens Diis-err time 31277 ---------------- ----- ----------------- --------- --------- --------- ------ 31278 d= 0,ls=0.0,diis 1 -7234.4583121546 -7.23D+03 1.18D-02 2.47D+00 3316.8 31279 31280 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 31281 31282 Symmetry fudging 31283 d= 0,ls=0.0,diis 2 -7234.4620250248 -3.71D-03 2.68D-03 1.54D-03 3318.3 31284 31285 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 31286 31287 Symmetry fudging 31288 d= 0,ls=0.0,diis 3 -7234.4621673001 -1.42D-04 9.26D-04 3.35D-04 3319.9 31289 31290 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 31291 31292 Symmetry fudging 31293 d= 0,ls=0.0,diis 4 -7234.4622089359 -4.16D-05 1.16D-05 3.65D-08 3321.4 31294 31295 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 31296 31297 Symmetry fudging 31298 d= 0,ls=0.0,diis 5 -7234.4622089398 -3.96D-09 1.40D-06 2.22D-10 3323.0 31299 31300 31301 Total DFT energy = -7234.462208939850 31302 One electron energy = -9931.854547784751 31303 Coulomb energy = 2879.466698727348 31304 Exchange-Corr. energy = -182.074359882447 31305 Nuclear repulsion energy = 0.000000000000 31306 31307 Numeric. integr. density = 54.000000162977 31308 31309 Total iterative time = 7.7s 31310 31311 31312 31313 Occupations of the irreducible representations 31314 ---------------------------------------------- 31315 31316 irrep alpha beta 31317 -------- -------- -------- 31318 ag 9.0 9.0 31319 au 0.0 0.0 31320 b1g 2.0 2.0 31321 b1u 4.0 4.0 31322 b2g 2.0 2.0 31323 b2u 4.0 4.0 31324 b3g 2.0 2.0 31325 b3u 4.0 4.0 31326 31327 31328 DFT Final Molecular Orbital Analysis 31329 ------------------------------------ 31330 31331 Vector 17 Occ=2.000000D+00 E=-5.367126D+00 Symmetry=b3u 31332 MO Center= -6.8D-12, 4.6D-23, -5.4D-23, r^2= 1.9D-01 31333 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31334 ----- ------------ --------------- ----- ------------ --------------- 31335 13 1.189718 5 Xe px 10 0.731965 5 Xe px 31336 7 -0.214787 5 Xe px 31337 31338 Vector 18 Occ=2.000000D+00 E=-5.367125D+00 Symmetry=b2u 31339 MO Center= -4.1D-23, 6.0D-12, -4.1D-23, r^2= 1.9D-01 31340 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31341 ----- ------------ --------------- ----- ------------ --------------- 31342 14 1.189718 5 Xe py 11 0.731965 5 Xe py 31343 8 -0.214787 5 Xe py 31344 31345 Vector 19 Occ=2.000000D+00 E=-2.474997D+00 Symmetry=ag 31346 MO Center= -5.0D-28, -7.4D-29, 9.6D-28, r^2= 2.5D-01 31347 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31348 ----- ------------ --------------- ----- ------------ --------------- 31349 33 1.041856 5 Xe dzz 28 -0.762706 5 Xe dxx 31350 27 -0.416600 5 Xe dzz 22 0.304978 5 Xe dxx 31351 31 -0.279149 5 Xe dyy 31352 31353 Vector 20 Occ=2.000000D+00 E=-2.474997D+00 Symmetry=b2g 31354 MO Center= -8.0D-24, -2.3D-35, -7.6D-24, r^2= 2.5D-01 31355 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31356 ----- ------------ --------------- ----- ------------ --------------- 31357 30 1.868212 5 Xe dxz 24 -0.747030 5 Xe dxz 31358 31359 Vector 21 Occ=2.000000D+00 E=-2.474995D+00 Symmetry=b3g 31360 MO Center= 1.9D-35, 7.1D-24, -6.3D-24, r^2= 2.5D-01 31361 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31362 ----- ------------ --------------- ----- ------------ --------------- 31363 32 1.868212 5 Xe dyz 26 -0.747030 5 Xe dyz 31364 31365 Vector 22 Occ=2.000000D+00 E=-2.474994D+00 Symmetry=b1g 31366 MO Center= -6.1D-24, 6.5D-24, 1.9D-35, r^2= 2.5D-01 31367 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31368 ----- ------------ --------------- ----- ------------ --------------- 31369 29 1.868212 5 Xe dxy 23 -0.747030 5 Xe dxy 31370 31371 Vector 23 Occ=2.000000D+00 E=-2.474994D+00 Symmetry=ag 31372 MO Center= 3.0D-28, 1.3D-27, 1.8D-28, r^2= 2.5D-01 31373 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31374 ----- ------------ --------------- ----- ------------ --------------- 31375 31 1.041864 5 Xe dyy 28 -0.762683 5 Xe dxx 31376 25 -0.416604 5 Xe dyy 22 0.304969 5 Xe dxx 31377 33 -0.279182 5 Xe dzz 31378 31379 Vector 24 Occ=2.000000D+00 E=-7.714559D-01 Symmetry=ag 31380 MO Center= -2.8D-10, 2.5D-10, -2.8D-10, r^2= 1.2D+00 31381 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31382 ----- ------------ --------------- ----- ------------ --------------- 31383 5 0.688968 5 Xe s 4 0.592928 5 Xe s 31384 6 -0.439193 5 Xe s 3 -0.281747 5 Xe s 31385 31386 Vector 25 Occ=2.000000D+00 E=-3.696249D-01 Symmetry=b1u 31387 MO Center= -2.0D-20, 1.7D-20, 2.8D-10, r^2= 1.7D+00 31388 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31389 ----- ------------ --------------- ----- ------------ --------------- 31390 18 0.943539 5 Xe pz 15 0.560383 5 Xe pz 31391 12 0.252895 5 Xe pz 21 0.235520 5 Xe pz 31392 31393 Vector 26 Occ=2.000000D+00 E=-3.696145D-01 Symmetry=b3u 31394 MO Center= 2.8D-10, 1.7D-20, -2.0D-20, r^2= 1.7D+00 31395 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31396 ----- ------------ --------------- ----- ------------ --------------- 31397 16 0.943561 5 Xe px 13 0.560392 5 Xe px 31398 10 0.252899 5 Xe px 19 0.235496 5 Xe px 31399 31400 Vector 27 Occ=2.000000D+00 E=-3.696042D-01 Symmetry=b2u 31401 MO Center= -1.5D-20, -2.5D-10, -1.5D-20, r^2= 1.7D+00 31402 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31403 ----- ------------ --------------- ----- ------------ --------------- 31404 17 0.943582 5 Xe py 14 0.560400 5 Xe py 31405 11 0.252902 5 Xe py 20 0.235472 5 Xe py 31406 31407 Vector 28 Occ=0.000000D+00 E= 1.913578D-01 Symmetry=ag 31408 MO Center= -2.6D-09, 1.3D-09, -6.5D-10, r^2= 4.2D+00 31409 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31410 ----- ------------ --------------- ----- ------------ --------------- 31411 6 5.027058 5 Xe s 5 1.727296 5 Xe s 31412 34 -1.267749 5 Xe dxx 37 -1.267826 5 Xe dyy 31413 39 -1.267671 5 Xe dzz 4 0.757133 5 Xe s 31414 28 0.683214 5 Xe dxx 31 0.683188 5 Xe dyy 31415 33 0.683240 5 Xe dzz 3 -0.388491 5 Xe s 31416 31417 Vector 29 Occ=0.000000D+00 E= 2.303420D-01 Symmetry=b1u 31418 MO Center= 2.3D-20, -1.9D-20, 6.5D-10, r^2= 5.0D+00 31419 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31420 ----- ------------ --------------- ----- ------------ --------------- 31421 21 1.339472 5 Xe pz 18 -1.215530 5 Xe pz 31422 15 -0.489283 5 Xe pz 12 -0.209262 5 Xe pz 31423 31424 Vector 30 Occ=0.000000D+00 E= 2.303733D-01 Symmetry=b3u 31425 MO Center= 2.6D-09, -7.3D-20, 8.8D-20, r^2= 5.0D+00 31426 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31427 ----- ------------ --------------- ----- ------------ --------------- 31428 19 1.339476 5 Xe px 16 -1.215514 5 Xe px 31429 13 -0.489273 5 Xe px 10 -0.209257 5 Xe px 31430 31431 Vector 31 Occ=0.000000D+00 E= 2.304047D-01 Symmetry=b2u 31432 MO Center= 3.5D-20, -1.2D-09, 3.5D-20, r^2= 5.0D+00 31433 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31434 ----- ------------ --------------- ----- ------------ --------------- 31435 20 1.339481 5 Xe py 17 -1.215497 5 Xe py 31436 14 -0.489262 5 Xe py 11 -0.209253 5 Xe py 31437 31438 Vector 32 Occ=0.000000D+00 E= 3.249491D-01 Symmetry=ag 31439 MO Center= 3.3D-25, -3.9D-26, -5.5D-26, r^2= 1.9D+00 31440 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31441 ----- ------------ --------------- ----- ------------ --------------- 31442 39 1.013835 5 Xe dzz 34 -0.742063 5 Xe dxx 31443 33 0.343174 5 Xe dzz 37 -0.271504 5 Xe dyy 31444 28 -0.251320 5 Xe dxx 31445 31446 Vector 33 Occ=0.000000D+00 E= 3.249506D-01 Symmetry=b2g 31447 MO Center= 1.3D-35, 7.7D-36, 3.6D-35, r^2= 1.9D+00 31448 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31449 ----- ------------ --------------- ----- ------------ --------------- 31450 36 1.817819 5 Xe dxz 30 0.615459 5 Xe dxz 31451 24 -0.218745 5 Xe dxz 31452 31453 Vector 34 Occ=0.000000D+00 E= 3.249587D-01 Symmetry=b3g 31454 MO Center= 6.2D-36, -2.0D-35, 3.7D-35, r^2= 1.9D+00 31455 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31456 ----- ------------ --------------- ----- ------------ --------------- 31457 38 1.817819 5 Xe dyz 32 0.615458 5 Xe dyz 31458 26 -0.218744 5 Xe dyz 31459 31460 Vector 35 Occ=0.000000D+00 E= 3.249668D-01 Symmetry=b1g 31461 MO Center= 5.9D-35, 2.6D-35, -3.1D-37, r^2= 1.9D+00 31462 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31463 ----- ------------ --------------- ----- ------------ --------------- 31464 35 1.817819 5 Xe dxy 29 0.615458 5 Xe dxy 31465 23 -0.218744 5 Xe dxy 31466 31467 Vector 36 Occ=0.000000D+00 E= 3.249683D-01 Symmetry=ag 31468 MO Center= -5.6D-26, 4.1D-26, -1.3D-26, r^2= 1.9D+00 31469 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31470 ----- ------------ --------------- ----- ------------ --------------- 31471 37 1.013679 5 Xe dyy 34 -0.742181 5 Xe dxx 31472 31 0.343281 5 Xe dyy 39 -0.271766 5 Xe dzz 31473 28 -0.251199 5 Xe dxx 31474 31475 Vector 37 Occ=0.000000D+00 E= 1.210120D+00 Symmetry=ag 31476 MO Center= -4.5D-24, 3.7D-25, -4.6D-25, r^2= 2.7D+00 31477 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31478 ----- ------------ --------------- ----- ------------ --------------- 31479 6 5.773571 5 Xe s 34 -2.740381 5 Xe dxx 31480 37 -2.740387 5 Xe dyy 39 -2.740375 5 Xe dzz 31481 28 1.536993 5 Xe dxx 31 1.536991 5 Xe dyy 31482 33 1.536995 5 Xe dzz 5 -1.410348 5 Xe s 31483 4 1.315201 5 Xe s 2 -0.152922 5 Xe s 31484 31485 31486 center of mass 31487 -------------- 31488 x = 0.00000000 y = 0.00000000 z = 0.00000000 31489 31490 moments of inertia (a.u.) 31491 ------------------ 31492 0.000000000000 0.000000000000 0.000000000000 31493 0.000000000000 0.000000000000 0.000000000000 31494 0.000000000000 0.000000000000 0.000000000000 31495 31496 Multipole analysis of the density 31497 --------------------------------- 31498 31499 L x y z total alpha beta nuclear 31500 - - - - ----- ----- ---- ------- 31501 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 31502 31503 1 1 0 0 0.000000 0.000000 0.000000 0.000000 31504 1 0 1 0 0.000000 0.000000 0.000000 0.000000 31505 1 0 0 1 0.000000 0.000000 0.000000 0.000000 31506 31507 2 2 0 0 -20.717466 -10.358733 -10.358733 0.000000 31508 2 1 1 0 0.000000 0.000000 0.000000 0.000000 31509 2 1 0 1 0.000000 0.000000 0.000000 0.000000 31510 2 0 2 0 -20.717265 -10.358632 -10.358632 0.000000 31511 2 0 1 1 0.000000 0.000000 0.000000 0.000000 31512 2 0 0 2 -20.717667 -10.358833 -10.358833 0.000000 31513 31514 int_init: cando_txs set to always be F 31515 NWChem TDDFT Module 31516 ------------------- 31517 31518 31519 General Information 31520 ------------------- 31521 No. of orbitals : 78 31522 Alpha orbitals : 39 31523 Beta orbitals : 39 31524 Alpha frozen cores : 0 31525 Beta frozen cores : 0 31526 Alpha frozen virtuals : 0 31527 Beta frozen virtuals : 0 31528 Spin multiplicity : 1 31529 Number of AO functions : 39 31530 Use of symmetry is : off 31531 Symmetry adaption is : on 31532 Schwarz screening : 0.10D-07 31533 31534 XC Information 31535 -------------- 31536 CAM-S12g Method XC Functional 31537 Hartree-Fock (Exact) Exchange 1.00 31538 CAM-S12g(GGA-part) Exchange Functional 1.00 31539 Perdew 1991 LDA Correlation Functional 1.00 local 31540 PerdewBurkeErnz. Correlation Functional 1.00 non-local 31541 31542 TDDFT Information 31543 ----------------- 31544 Calculation type : Tamm-Dancoff TDDFT 31545 Wavefunction type : Restricted singlets & triplets 31546 No. of electrons : 54 31547 Alpha electrons : 27 31548 Beta electrons : 27 31549 No. of roots : 1 31550 Max subspacesize : 4200 31551 Max iterations : 100 31552 Target root : 1 31553 Target symmetry : none 31554 Symmetry restriction : off 31555 Algorithm : Optimal 31556 Davidson threshold : 0.10D-03 31557 31558 Memory Information 31559 ------------------ 31560 Available GA space size is 26212879 doubles 31561 Available MA space size is 26213720 doubles 31562 Length of a trial vector is 324 31563 Algorithm : Incore multiple tensor contraction 31564 Estimated peak GA usage is 4099455 doubles 31565 Estimated peak MA usage is 600 doubles 31566 31567 1 smallest eigenvalue differences (eV) 31568-------------------------------------------------------- 31569 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 31570-------------------------------------------------------- 31571 1 1 27 28 b2u -0.370 0.191 15.265 31572-------------------------------------------------------- 31573 31574 Entering Davidson iterations 31575 Restricted singlet excited states 31576 31577 Iter NTrls NConv DeltaV DeltaE Time 31578 ---- ------ ------ --------- --------- --------- 31579 1 1 0 0.20E-01 0.10+100 3.6 31580 2 2 0 0.73E-02 0.40E-03 3.8 31581 3 3 0 0.52E-03 0.31E-04 3.9 31582 4 4 1 0.39E-04 0.67E-07 3.9 31583 ---- ------ ------ --------- --------- --------- 31584 Convergence criterion met 31585 31586 Ground state ag -7234.462208939850 a.u. 31587 31588 ---------------------------------------------------------------------------- 31589 Root 1 singlet b2u 0.479233014 a.u. 13.0406 eV 31590 ---------------------------------------------------------------------------- 31591 Transition Moments X 0.00000 Y -1.03115 Z 0.00000 31592 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 31593 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 31594 Dipole Oscillator Strength 0.33970 31595 31596 Occ. 27 b2u --- Virt. 28 ag 0.99958 31597 31598 Target root = 1 31599 Target symmetry = none 31600 Ground state energy = -7234.462208939850 31601 Excitation energy = 0.479233013578 31602 Excited state energy = -7233.982975926272 31603 31604 31605 1 smallest eigenvalue differences (eV) 31606-------------------------------------------------------- 31607 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 31608-------------------------------------------------------- 31609 1 1 27 28 b2u -0.370 0.191 15.265 31610-------------------------------------------------------- 31611 31612 Entering Davidson iterations 31613 Restricted triplet excited states 31614 31615 Iter NTrls NConv DeltaV DeltaE Time 31616 ---- ------ ------ --------- --------- --------- 31617 1 1 0 0.36E-01 0.10+100 3.9 31618 2 2 0 0.39E-02 0.20E-02 3.8 31619 3 3 0 0.43E-02 0.15E-03 3.8 31620 4 4 0 0.45E-03 0.19E-04 3.9 31621 5 5 1 0.43E-05 0.45E-07 3.8 31622 ---- ------ ------ --------- --------- --------- 31623 Convergence criterion met 31624 31625 Ground state ag -7234.462208939850 a.u. 31626 31627 ---------------------------------------------------------------------------- 31628 Root 1 triplet b2u 0.458859639 a.u. 12.4862 eV 31629 ---------------------------------------------------------------------------- 31630 Transition Moments Spin forbidden 31631 Oscillator Strength Spin forbidden 31632 31633 Occ. 27 b2u --- Virt. 28 ag 0.99555 31634 31635 Target root = 1 31636 Target symmetry = none 31637 Ground state energy = -7234.462208939850 31638 Excitation energy = 0.458859638591 31639 Excited state energy = -7234.003349301259 31640 31641 31642 Task times cpu: 42.9s wall: 42.9s 31643 31644 31645 NWChem Input Module 31646 ------------------- 31647 31648 31649 31650 NWChem DFT Module 31651 ----------------- 31652 31653 31654 31655 31656 Summary of "ao basis" -> "ao basis" (cartesian) 31657 ------------------------------------------------------------------------------ 31658 Tag Description Shells Functions and Types 31659 ---------------- ------------------------------ ------ --------------------- 31660 Xe user specified 14 39 6s5p3d 31661 31662 31663 Symmetry analysis of basis 31664 -------------------------- 31665 31666 ag 15 31667 au 0 31668 b1g 3 31669 b1u 5 31670 b2g 3 31671 b2u 5 31672 b3g 3 31673 b3u 5 31674 31675 int_init: cando_txs set to always be F 31676 Caching 1-el integrals 31677 31678 General Information 31679 ------------------- 31680 SCF calculation type: DFT 31681 Wavefunction type: closed shell. 31682 No. of atoms : 5 31683 No. of electrons : 54 31684 Alpha electrons : 27 31685 Beta electrons : 27 31686 Charge : 0 31687 Spin multiplicity: 1 31688 Use of symmetry is: off; symmetry adaption is: on 31689 Maximum number of iterations: 30 31690 This is a Direct SCF calculation. 31691 AO basis - number of functions: 39 31692 number of shells: 14 31693 Convergence on energy requested: 1.00D-06 31694 Convergence on density requested: 1.00D-05 31695 Convergence on gradient requested: 5.00D-04 31696 31697 XC Information 31698 -------------- 31699 CAM-S12h Method XC Functional 31700 Hartree-Fock (Exact) Exchange 1.000 31701 CAM-S12h(GGA-part) Exchange Functional 1.000 31702 Perdew 1991 LDA Correlation Functional 1.000 local 31703 PerdewBurkeErnz. Correlation Functional 1.000 non-local 31704 31705 Range-Separation Parameters 31706 --------------------------- 31707 Alpha : 0.25 31708 Beta : 0.11 31709 Gamma : 0.49 31710 Short-Range HF : F 31711 31712 Grid Information 31713 ---------------- 31714 Grid used for XC integration: medium 31715 Radial quadrature: Mura-Knowles 31716 Angular quadrature: Lebedev. 31717 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 31718 --- ---------- --------- --------- --------- 31719 bq 0.00 0 0.0 0 31720 Xe 1.40 123 6.0 590 31721 Grid pruning is: on 31722 Number of quadrature shells: 123 31723 Spatial weights used: Erf1 31724 31725 Convergence Information 31726 ----------------------- 31727 Convergence aids based upon iterative change in 31728 total energy or number of iterations. 31729 Levelshifting, if invoked, occurs when the 31730 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 31731 DIIS, if invoked, will attempt to extrapolate 31732 using up to (NFOCK): 10 stored Fock matrices. 31733 31734 Damping( 0%) Levelshifting(0.5) DIIS 31735 --------------- ------------------- --------------- 31736 dE on: start ASAP start 31737 dE off: 2 iters 30 iters 30 iters 31738 31739 31740 Screening Tolerance Information 31741 ------------------------------- 31742 Density screening/tol_rho: 1.00D-10 31743 AO Gaussian exp screening on grid/accAOfunc: 14 31744 CD Gaussian exp screening on grid/accCDfunc: 20 31745 XC Gaussian exp screening on grid/accXCfunc: 20 31746 Schwarz screening/accCoul: 1.00D-08 31747 31748 31749 Superposition of Atomic Density Guess 31750 ------------------------------------- 31751 31752 Sum of atomic energies: -7231.25406038 31753 31754 Non-variational initial energy 31755 ------------------------------ 31756 31757 Total energy = -7231.254059 31758 1-e energy = -9930.471514 31759 2-e energy = 2699.217456 31760 HOMO = -0.458175 31761 LUMO = 0.296206 31762 31763 31764 Symmetry analysis of molecular orbitals - initial 31765 ------------------------------------------------- 31766 31767 Numbering of irreducible representations: 31768 31769 1 ag 2 au 3 b1g 4 b1u 5 b2g 31770 6 b2u 7 b3g 8 b3u 31771 31772 Orbital symmetries: 31773 31774 1 ag 2 ag 3 b1u 4 b3u 5 b2u 31775 6 ag 7 b1u 8 b3u 9 b2u 10 ag 31776 11 b2g 12 b3g 13 b1g 14 ag 15 ag 31777 16 b1u 17 b3u 18 b2u 19 ag 20 b2g 31778 21 b3g 22 b1g 23 ag 24 ag 25 b1u 31779 26 b3u 27 b2u 28 ag 29 b1u 30 b3u 31780 31 b2u 32 ag 33 b2g 34 b3g 35 b1g 31781 36 ag 37 ag 31782 31783 Time after variat. SCF: 3358.2 31784 Time prior to 1st pass: 3358.2 31785 31786 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 31787 Record size in doubles = 12289 No. of grid_pts per rec = 3070 31788 Max. records in memory = 27 Max. recs in file = ********* 31789 31790 31791 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 31792 31793 Symmetry fudging 31794 31795 Memory utilization after 1st SCF pass: 31796 Heap Space remaining (MW): 12.77 12774738 31797 Stack Space remaining (MW): 13.11 13106872 31798 31799 convergence iter energy DeltaE RMS-Dens Diis-err time 31800 ---------------- ----- ----------------- --------- --------- --------- ------ 31801 d= 0,ls=0.0,diis 1 -7233.9308961664 -7.23D+03 9.25D-03 1.05D+00 3359.8 31802 31803 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 31804 31805 Symmetry fudging 31806 d= 0,ls=0.0,diis 2 -7233.9329911888 -2.10D-03 2.13D-03 8.26D-04 3361.4 31807 31808 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 31809 31810 Symmetry fudging 31811 d= 0,ls=0.0,diis 3 -7233.9330823176 -9.11D-05 7.37D-04 2.22D-04 3363.1 31812 31813 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 31814 31815 Symmetry fudging 31816 d= 0,ls=0.0,diis 4 -7233.9331105174 -2.82D-05 1.51D-05 5.18D-08 3364.7 31817 31818 !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated 31819 31820 Symmetry fudging 31821 d= 0,ls=0.0,diis 5 -7233.9331105263 -8.90D-09 1.49D-06 2.44D-10 3366.4 31822 31823 31824 Total DFT energy = -7233.933110526316 31825 One electron energy = -9931.629958225985 31826 Coulomb energy = 2879.243720490106 31827 Exchange-Corr. energy = -181.546872790438 31828 Nuclear repulsion energy = 0.000000000000 31829 31830 Numeric. integr. density = 54.000000164127 31831 31832 Total iterative time = 8.2s 31833 31834 31835 31836 Occupations of the irreducible representations 31837 ---------------------------------------------- 31838 31839 irrep alpha beta 31840 -------- -------- -------- 31841 ag 9.0 9.0 31842 au 0.0 0.0 31843 b1g 2.0 2.0 31844 b1u 4.0 4.0 31845 b2g 2.0 2.0 31846 b2u 4.0 4.0 31847 b3g 2.0 2.0 31848 b3u 4.0 4.0 31849 31850 31851 DFT Final Molecular Orbital Analysis 31852 ------------------------------------ 31853 31854 Vector 17 Occ=2.000000D+00 E=-5.381607D+00 Symmetry=b3u 31855 MO Center= 1.5D-13, 3.9D-24, -4.5D-24, r^2= 1.9D-01 31856 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31857 ----- ------------ --------------- ----- ------------ --------------- 31858 13 1.190136 5 Xe px 10 0.731031 5 Xe px 31859 7 -0.214322 5 Xe px 31860 31861 Vector 18 Occ=2.000000D+00 E=-5.381605D+00 Symmetry=b2u 31862 MO Center= -3.5D-24, -1.3D-13, -3.8D-24, r^2= 1.9D-01 31863 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31864 ----- ------------ --------------- ----- ------------ --------------- 31865 14 1.190137 5 Xe py 11 0.731031 5 Xe py 31866 8 -0.214322 5 Xe py 31867 31868 Vector 19 Occ=2.000000D+00 E=-2.465826D+00 Symmetry=ag 31869 MO Center= -2.1D-28, 9.3D-29, 3.5D-28, r^2= 2.5D-01 31870 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31871 ----- ------------ --------------- ----- ------------ --------------- 31872 33 1.041496 5 Xe dzz 28 -0.762440 5 Xe dxx 31873 27 -0.416277 5 Xe dzz 22 0.304741 5 Xe dxx 31874 31 -0.279056 5 Xe dyy 31875 31876 Vector 20 Occ=2.000000D+00 E=-2.465826D+00 Symmetry=b2g 31877 MO Center= -6.4D-24, -2.0D-36, -6.0D-24, r^2= 2.5D-01 31878 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31879 ----- ------------ --------------- ----- ------------ --------------- 31880 30 1.867566 5 Xe dxz 24 -0.746450 5 Xe dxz 31881 31882 Vector 21 Occ=2.000000D+00 E=-2.465825D+00 Symmetry=b3g 31883 MO Center= 1.9D-36, 5.8D-24, -5.2D-24, r^2= 2.5D-01 31884 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31885 ----- ------------ --------------- ----- ------------ --------------- 31886 32 1.867566 5 Xe dyz 26 -0.746450 5 Xe dyz 31887 31888 Vector 22 Occ=2.000000D+00 E=-2.465823D+00 Symmetry=b1g 31889 MO Center= -4.9D-24, 5.2D-24, 1.6D-36, r^2= 2.5D-01 31890 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31891 ----- ------------ --------------- ----- ------------ --------------- 31892 29 1.867566 5 Xe dxy 23 -0.746450 5 Xe dxy 31893 31894 Vector 23 Occ=2.000000D+00 E=-2.465823D+00 Symmetry=ag 31895 MO Center= 1.0D-28, 7.1D-29, 1.8D-29, r^2= 2.5D-01 31896 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31897 ----- ------------ --------------- ----- ------------ --------------- 31898 31 1.041503 5 Xe dyy 28 -0.762421 5 Xe dxx 31899 25 -0.416280 5 Xe dyy 22 0.304733 5 Xe dxx 31900 33 -0.279082 5 Xe dzz 31901 31902 Vector 24 Occ=2.000000D+00 E=-7.690736D-01 Symmetry=ag 31903 MO Center= -2.4D-10, 2.2D-10, -2.4D-10, r^2= 1.2D+00 31904 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31905 ----- ------------ --------------- ----- ------------ --------------- 31906 5 0.690474 5 Xe s 4 0.586864 5 Xe s 31907 6 -0.453585 5 Xe s 3 -0.281185 5 Xe s 31908 31909 Vector 25 Occ=2.000000D+00 E=-3.685314D-01 Symmetry=b1u 31910 MO Center= -1.5D-20, 1.3D-20, 2.4D-10, r^2= 1.7D+00 31911 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31912 ----- ------------ --------------- ----- ------------ --------------- 31913 18 0.940298 5 Xe pz 15 0.558493 5 Xe pz 31914 12 0.251692 5 Xe pz 21 0.239086 5 Xe pz 31915 31916 Vector 26 Occ=2.000000D+00 E=-3.685210D-01 Symmetry=b3u 31917 MO Center= 2.4D-10, 1.3D-20, -1.5D-20, r^2= 1.7D+00 31918 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31919 ----- ------------ --------------- ----- ------------ --------------- 31920 16 0.940320 5 Xe px 13 0.558502 5 Xe px 31921 10 0.251696 5 Xe px 19 0.239062 5 Xe px 31922 31923 Vector 27 Occ=2.000000D+00 E=-3.685106D-01 Symmetry=b2u 31924 MO Center= -1.2D-20, -2.2D-10, -1.2D-20, r^2= 1.7D+00 31925 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31926 ----- ------------ --------------- ----- ------------ --------------- 31927 17 0.940341 5 Xe py 14 0.558510 5 Xe py 31928 11 0.251699 5 Xe py 20 0.239038 5 Xe py 31929 31930 Vector 28 Occ=0.000000D+00 E= 1.910469D-01 Symmetry=ag 31931 MO Center= -2.4D-09, 1.1D-09, -4.8D-10, r^2= 4.2D+00 31932 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31933 ----- ------------ --------------- ----- ------------ --------------- 31934 6 5.004768 5 Xe s 5 1.736580 5 Xe s 31935 34 -1.256941 5 Xe dxx 37 -1.257017 5 Xe dyy 31936 39 -1.256865 5 Xe dzz 4 0.742764 5 Xe s 31937 28 0.672625 5 Xe dxx 31 0.672599 5 Xe dyy 31938 33 0.672651 5 Xe dzz 3 -0.388637 5 Xe s 31939 31940 Vector 29 Occ=0.000000D+00 E= 2.311449D-01 Symmetry=b1u 31941 MO Center= 1.4D-20, -1.2D-20, 4.7D-10, r^2= 5.0D+00 31942 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31943 ----- ------------ --------------- ----- ------------ --------------- 31944 21 -1.338840 5 Xe pz 18 1.218039 5 Xe pz 31945 15 0.490546 5 Xe pz 12 0.209566 5 Xe pz 31946 31947 Vector 30 Occ=0.000000D+00 E= 2.311762D-01 Symmetry=b3u 31948 MO Center= 2.4D-09, -5.7D-20, 6.8D-20, r^2= 5.0D+00 31949 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31950 ----- ------------ --------------- ----- ------------ --------------- 31951 19 -1.338845 5 Xe px 16 1.218022 5 Xe px 31952 13 0.490535 5 Xe px 10 0.209561 5 Xe px 31953 31954 Vector 31 Occ=0.000000D+00 E= 2.312076D-01 Symmetry=b2u 31955 MO Center= 2.6D-20, -1.1D-09, 2.6D-20, r^2= 5.0D+00 31956 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31957 ----- ------------ --------------- ----- ------------ --------------- 31958 20 -1.338849 5 Xe py 17 1.218005 5 Xe py 31959 14 0.490525 5 Xe py 11 0.209557 5 Xe py 31960 31961 Vector 32 Occ=0.000000D+00 E= 3.272286D-01 Symmetry=ag 31962 MO Center= -8.2D-26, 3.9D-26, 9.0D-26, r^2= 1.9D+00 31963 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31964 ----- ------------ --------------- ----- ------------ --------------- 31965 39 1.013822 5 Xe dzz 34 -0.742057 5 Xe dxx 31966 33 0.344280 5 Xe dzz 37 -0.271504 5 Xe dyy 31967 28 -0.252128 5 Xe dxx 31968 31969 Vector 33 Occ=0.000000D+00 E= 3.272301D-01 Symmetry=b2g 31970 MO Center= 2.5D-34, 6.8D-36, 9.0D-34, r^2= 1.9D+00 31971 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31972 ----- ------------ --------------- ----- ------------ --------------- 31973 36 1.817799 5 Xe dxz 30 0.617440 5 Xe dxz 31974 24 -0.219448 5 Xe dxz 31975 31976 Vector 34 Occ=0.000000D+00 E= 3.272382D-01 Symmetry=b3g 31977 MO Center= -5.7D-36, -2.2D-34, 2.2D-34, r^2= 1.9D+00 31978 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31979 ----- ------------ --------------- ----- ------------ --------------- 31980 38 1.817799 5 Xe dyz 32 0.617440 5 Xe dyz 31981 26 -0.219448 5 Xe dyz 31982 31983 Vector 35 Occ=0.000000D+00 E= 3.272462D-01 Symmetry=b1g 31984 MO Center= 2.2D-34, -7.3D-34, -5.6D-36, r^2= 1.9D+00 31985 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31986 ----- ------------ --------------- ----- ------------ --------------- 31987 35 1.817799 5 Xe dxy 29 0.617439 5 Xe dxy 31988 23 -0.219448 5 Xe dxy 31989 31990 Vector 36 Occ=0.000000D+00 E= 3.272477D-01 Symmetry=ag 31991 MO Center= -6.0D-26, -3.1D-26, -9.9D-27, r^2= 1.9D+00 31992 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31993 ----- ------------ --------------- ----- ------------ --------------- 31994 37 1.013670 5 Xe dyy 34 -0.742170 5 Xe dxx 31995 31 0.344384 5 Xe dyy 39 -0.271761 5 Xe dzz 31996 28 -0.252010 5 Xe dxx 31997 31998 Vector 37 Occ=0.000000D+00 E= 1.205537D+00 Symmetry=ag 31999 MO Center= -1.4D-23, 3.8D-24, -3.4D-24, r^2= 2.8D+00 32000 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32001 ----- ------------ --------------- ----- ------------ --------------- 32002 6 5.793945 5 Xe s 34 -2.747403 5 Xe dxx 32003 37 -2.747409 5 Xe dyy 39 -2.747397 5 Xe dzz 32004 28 1.548730 5 Xe dxx 31 1.548728 5 Xe dyy 32005 33 1.548732 5 Xe dzz 5 -1.410258 5 Xe s 32006 4 1.336692 5 Xe s 2 -0.151878 5 Xe s 32007 32008 32009 center of mass 32010 -------------- 32011 x = 0.00000000 y = 0.00000000 z = 0.00000000 32012 32013 moments of inertia (a.u.) 32014 ------------------ 32015 0.000000000000 0.000000000000 0.000000000000 32016 0.000000000000 0.000000000000 0.000000000000 32017 0.000000000000 0.000000000000 0.000000000000 32018 32019 Multipole analysis of the density 32020 --------------------------------- 32021 32022 L x y z total alpha beta nuclear 32023 - - - - ----- ----- ---- ------- 32024 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 32025 32026 1 1 0 0 0.000000 0.000000 0.000000 0.000000 32027 1 0 1 0 0.000000 0.000000 0.000000 0.000000 32028 1 0 0 1 0.000000 0.000000 0.000000 0.000000 32029 32030 2 2 0 0 -20.775366 -10.387683 -10.387683 0.000000 32031 2 1 1 0 0.000000 0.000000 0.000000 0.000000 32032 2 1 0 1 0.000000 0.000000 0.000000 0.000000 32033 2 0 2 0 -20.775163 -10.387581 -10.387581 0.000000 32034 2 0 1 1 0.000000 0.000000 0.000000 0.000000 32035 2 0 0 2 -20.775569 -10.387784 -10.387784 0.000000 32036 32037 int_init: cando_txs set to always be F 32038 NWChem TDDFT Module 32039 ------------------- 32040 32041 32042 General Information 32043 ------------------- 32044 No. of orbitals : 78 32045 Alpha orbitals : 39 32046 Beta orbitals : 39 32047 Alpha frozen cores : 0 32048 Beta frozen cores : 0 32049 Alpha frozen virtuals : 0 32050 Beta frozen virtuals : 0 32051 Spin multiplicity : 1 32052 Number of AO functions : 39 32053 Use of symmetry is : off 32054 Symmetry adaption is : on 32055 Schwarz screening : 0.10D-07 32056 32057 XC Information 32058 -------------- 32059 CAM-S12h Method XC Functional 32060 Hartree-Fock (Exact) Exchange 1.00 32061 CAM-S12h(GGA-part) Exchange Functional 1.00 32062 Perdew 1991 LDA Correlation Functional 1.00 local 32063 PerdewBurkeErnz. Correlation Functional 1.00 non-local 32064 32065 TDDFT Information 32066 ----------------- 32067 Calculation type : Tamm-Dancoff TDDFT 32068 Wavefunction type : Restricted singlets & triplets 32069 No. of electrons : 54 32070 Alpha electrons : 27 32071 Beta electrons : 27 32072 No. of roots : 1 32073 Max subspacesize : 4200 32074 Max iterations : 100 32075 Target root : 1 32076 Target symmetry : none 32077 Symmetry restriction : off 32078 Algorithm : Optimal 32079 Davidson threshold : 0.10D-03 32080 32081 Memory Information 32082 ------------------ 32083 Available GA space size is 26212879 doubles 32084 Available MA space size is 26213720 doubles 32085 Length of a trial vector is 324 32086 Algorithm : Incore multiple tensor contraction 32087 Estimated peak GA usage is 4099455 doubles 32088 Estimated peak MA usage is 600 doubles 32089 32090 1 smallest eigenvalue differences (eV) 32091-------------------------------------------------------- 32092 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 32093-------------------------------------------------------- 32094 1 1 27 28 b2u -0.369 0.191 15.226 32095-------------------------------------------------------- 32096 32097 Entering Davidson iterations 32098 Restricted singlet excited states 32099 32100 Iter NTrls NConv DeltaV DeltaE Time 32101 ---- ------ ------ --------- --------- --------- 32102 1 1 0 0.19E-01 0.10+100 3.9 32103 2 2 0 0.71E-02 0.36E-03 3.9 32104 3 3 0 0.45E-03 0.20E-04 3.8 32105 4 4 1 0.23E-04 0.38E-07 3.8 32106 ---- ------ ------ --------- --------- --------- 32107 Convergence criterion met 32108 32109 Ground state ag -7233.933110526316 a.u. 32110 32111 ---------------------------------------------------------------------------- 32112 Root 1 singlet b2u 0.475889909 a.u. 12.9496 eV 32113 ---------------------------------------------------------------------------- 32114 Transition Moments X 0.00000 Y -1.03347 Z 0.00000 32115 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 32116 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 32117 Dipole Oscillator Strength 0.33885 32118 32119 Occ. 27 b2u --- Virt. 28 ag 0.99960 32120 32121 Target root = 1 32122 Target symmetry = none 32123 Ground state energy = -7233.933110526316 32124 Excitation energy = 0.475889909284 32125 Excited state energy = -7233.457220617032 32126 32127 32128 1 smallest eigenvalue differences (eV) 32129-------------------------------------------------------- 32130 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 32131-------------------------------------------------------- 32132 1 1 27 28 b2u -0.369 0.191 15.226 32133-------------------------------------------------------- 32134 32135 Entering Davidson iterations 32136 Restricted triplet excited states 32137 32138 Iter NTrls NConv DeltaV DeltaE Time 32139 ---- ------ ------ --------- --------- --------- 32140 1 1 0 0.33E-01 0.10+100 3.8 32141 2 2 0 0.36E-02 0.17E-02 3.9 32142 3 3 0 0.36E-02 0.10E-03 3.9 32143 4 4 0 0.38E-03 0.12E-04 3.8 32144 5 5 1 0.42E-05 0.31E-07 3.7 32145 ---- ------ ------ --------- --------- --------- 32146 Convergence criterion met 32147 32148 Ground state ag -7233.933110526316 a.u. 32149 32150 ---------------------------------------------------------------------------- 32151 Root 1 triplet b2u 0.455561746 a.u. 12.3965 eV 32152 ---------------------------------------------------------------------------- 32153 Transition Moments Spin forbidden 32154 Oscillator Strength Spin forbidden 32155 32156 Occ. 27 b2u --- Virt. 28 ag 0.99669 32157 32158 Target root = 1 32159 Target symmetry = none 32160 Ground state energy = -7233.933110526316 32161 Excitation energy = 0.455561745637 32162 Excited state energy = -7233.477548780679 32163 32164 32165 Task times cpu: 43.5s wall: 43.6s 32166 Summary of allocated global arrays 32167----------------------------------- 32168 No active global arrays 32169 32170 32171 32172 GA Statistics for process 0 32173 ------------------------------ 32174 32175 create destroy get put acc scatter gather read&inc 32176calls: 2.61e+04 2.61e+04 3.48e+07 8.54e+05 8.45e+06 1908 0 4.41e+04 32177number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00 32178bytes total: 3.93e+09 3.26e+08 1.11e+09 2.32e+07 0.00e+00 3.52e+05 32179bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 32180Max memory consumed for GA by this process: 21933576 bytes 32181MA_summarize_allocated_blocks: starting scan ... 32182MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 32183MA usage statistics: 32184 32185 allocation statistics: 32186 heap stack 32187 ---- ----- 32188 current number of blocks 0 0 32189 maximum number of blocks 24 48 32190 current total bytes 0 0 32191 maximum total bytes 4275352 32216776 32192 maximum total K-bytes 4276 32217 32193 maximum total M-bytes 5 33 32194 32195 32196 NWChem Input Module 32197 ------------------- 32198 32199 32200 32201 32202 32203 CITATION 32204 -------- 32205 Please cite the following reference when publishing 32206 results obtained with NWChem: 32207 32208 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 32209 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 32210 E. Apra, T.L. Windus, W.A. de Jong 32211 "NWChem: a comprehensive and scalable open-source 32212 solution for large scale molecular simulations" 32213 Comput. Phys. Commun. 181, 1477 (2010) 32214 doi:10.1016/j.cpc.2010.04.018 32215 32216 AUTHORS & CONTRIBUTORS 32217 ---------------------- 32218 E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, 32219 T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, 32220 J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, 32221 F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, J. Mullin, 32222 P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, 32223 R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, 32224 V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, 32225 L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, 32226 L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, 32227 K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, 32228 D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, 32229 K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, 32230 B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, 32231 B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, 32232 G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, 32233 Z. Zhang. 32234 32235 Total times cpu: 3400.9s wall: 3414.4s 32236