----- GAMESS execution script 'rungms' ----- This job is running on host chemcompute-node-0.novalocal under operating system Linux at Mon May 10 21:28:35 UTC 2021 SLURM has assigned the following compute nodes to this run: chemcompute-node-0 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sda1 62903276 15544172 47359104 25% / GAMESS temporary binary files will be written to /scratch/253780 GAMESS supplementary output files will be written to /data/slurm/282336 Copying input file 282336.inp to your run's scratch directory... The generated host list is chemcompute-node-0.novalocal Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /data/gamess-2019R1-ddi/gamess.00.x 282336 ****************************************************** * GAMESS VERSION = 30 JUN 2019 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 64 BIT LINUX VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, COLLEEN BERTONI, BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY, DMITRI FEDOROV, ALEX FINDLATER, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, ANASTASIA GUNINA, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, BUU PHAM, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, TONY SMITH, SAROM SOK LEANG, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, WEI LI, JUN SHEN, J. EMILIANO DEUSTUA, PIOTR PIECUCH UNIVERSITY OF MINNESOTA: YINAN SHU UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, TAKESHI YOSHIKAWA, YASUHIRO IKABATA, JUNJI SEINO, YUYA NAKAJIMA, HIROMI NAKAI NANJING UNIVERSITY: SHUHUA LI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ UNIVERSITY OF COPENHAGEN: Jimmy Kromann, CASPER STEINMANN TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE MOSCOW STATE UNIVERSITY: VLADIMIR MIRONOV A.N.NESMEYANOV INSTITUTE OF ORGANOELEMENT COMPOUNDS OF RUSSIAN ACADEMY OF SCIENCES: IGOR S. GERASIMOV EXECUTION OF GAMESS BEGUN Mon May 10 21:28:35 2021 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! INPUT CARD>! GAMESS Calculation input file INPUT CARD>! h9 lost INPUT CARD>! INPUT CARD> $CONTRL SCFTYP=UHF MAXIT=200 RUNTYP=ENERGY INPUT CARD> COORD=UNIQUE MULT=2 INPUT CARD> ICHARG=0 INPUT CARD> DFTTYP=wB97X-D INPUT CARD> MOLPLT=.FALSE. PLTORB=.FALSE. $END INPUT CARD> $SYSTEM TIMLIM=2879 MWORDS=250 $END INPUT CARD> INPUT CARD> $STATPT OPTTOL=0.0005 NSTEP=999 $END INPUT CARD> $STATPT IHREP=20 $END INPUT CARD> INPUT CARD> $DFT METHOD=GRID NLEB=590 $END INPUT CARD> INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 INPUT CARD> NDFUNC=1 NPFUNC=0 $END INPUT CARD> INPUT CARD> $SCF DIRSCF=.T. $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> INPUT CARD> $DATA INPUT CARD> h9 lost INPUT CARD> Cs INPUT CARD> INPUT CARD>C 6.0 -1.058 -1.550 0.000 INPUT CARD>C 6.0 0.095 -2.346 0.000 INPUT CARD>C 6.0 0.036 -3.744 0.000 INPUT CARD>C 6.0 -1.229 -4.342 0.000 INPUT CARD>C 6.0 -2.404 -3.566 0.000 INPUT CARD>C 6.0 -2.309 -2.186 0.000 INPUT CARD>O 8.0 -1.407 -5.692 0.000 INPUT CARD>C 6.0 -0.944 -0.075 0.000 INPUT CARD>O 8.0 1.371 -1.814 0.000 INPUT CARD>O 8.0 -1.929 0.648 0.000 INPUT CARD>C 6.0 0.452 0.443 0.000 INPUT CARD>C 6.0 0.750 1.854 0.000 INPUT CARD>C 6.0 1.485 -0.466 0.000 INPUT CARD>C 6.0 -0.295 2.823 0.000 INPUT CARD>C 6.0 -0.030 4.166 0.000 INPUT CARD>C 6.0 1.353 4.658 0.000 INPUT CARD>C 6.0 2.414 3.641 0.000 INPUT CARD>C 6.0 2.103 2.308 0.000 INPUT CARD>O 8.0 1.617 5.860 0.000 INPUT CARD>H 1.0 0.956 -4.341 0.000 INPUT CARD>H 1.0 -3.385 -4.055 0.000 INPUT CARD>H 1.0 -3.220 -1.575 0.000 INPUT CARD>H 1.0 -0.554 -6.108 0.000 INPUT CARD>H 1.0 2.553 -0.206 0.000 250000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=POPN31 NDFUNC= 1 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- h9 lost THE POINT GROUP OF THE MOLECULE IS CS THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 -1.9993300950 -2.9290752810 0.0000000000 C 6.0 0.1795239688 -4.4332971672 0.0000000000 C 6.0 0.0680301356 -7.0751340980 0.0000000000 C 6.0 -2.3224732389 -8.2051902387 0.0000000000 C 6.0 -4.5429012745 -6.7387628722 0.0000000000 C 6.0 -4.3633773056 -4.1309410092 0.0000000000 O 8.0 -2.6588444647 -10.7563203221 0.0000000000 C 6.0 -1.7839013324 -0.1417294491 0.0000000000 O 8.0 2.5908143292 -3.4279629417 0.0000000000 O 8.0 -3.6452814303 1.2245424400 0.0000000000 C 6.0 0.8541561465 0.8371486126 0.0000000000 C 6.0 1.4172944908 3.5035519812 0.0000000000 C 6.0 2.8062430918 -0.8806123103 0.0000000000 C 6.0 -0.5574691664 5.3346964633 0.0000000000 C 6.0 -0.0566917796 7.8725984648 0.0000000000 C 6.0 2.5567992614 8.8023436508 0.0000000000 C 6.0 4.5617985344 6.8804923213 0.0000000000 C 6.0 3.9740937522 4.3614875797 0.0000000000 O 8.0 3.0556869221 11.0737942881 0.0000000000 H 1.0 1.8065780443 -8.2033005127 0.0000000000 H 1.0 -6.3967224684 -7.6628388802 0.0000000000 H 1.0 -6.0849176805 -2.9763184307 0.0000000000 H 1.0 -1.0469081972 -11.5424463330 0.0000000000 H 1.0 4.8244704467 -0.3892835535 0.0000000000 H 1.0 -2.5227841936 4.5958136021 0.0000000000 H 1.0 -1.5968184596 9.2539881619 0.0000000000 H 1.0 6.5346724655 7.5116608012 0.0000000000 H 1.0 5.4953231723 2.9423033629 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 1.4010799 * 2.4516264 * 2.7972317 * 2.4240404 * 2 C 1.4010799 * 0.0000000 1.3992444 * 2.3952019 * 2.7808993 * 3 C 2.4516264 * 1.3992444 * 0.0000000 1.3992244 * 2.4464840 * 4 C 2.7972317 * 2.3952019 * 1.3992244 * 0.0000000 1.4081197 * 5 C 2.4240404 * 2.7808993 * 2.4464840 * 1.4081197 * 0.0000000 6 C 1.4033877 * 2.4093186 * 2.8153843 * 2.4113764 * 1.3832661 * 7 O 4.1566772 3.6676587 2.4242428 * 1.3616843 * 2.3481663 * 8 C 1.4793989 * 2.4973910 * 3.7976257 4.2765072 3.7840033 9 O 2.4433045 * 1.3824616 * 2.3467264 * 3.6264010 4.1617459 10 O 2.3642853 * 3.6139469 4.8115371 5.0388590 4.2406864 11 C 2.5004298 * 2.8117557 * 4.2076151 5.0716847 4.9222776 12 C 3.8543586 4.2507676 5.6433501 6.5043721 6.2708944 13 C 2.7643996 * 2.3380547 * 3.5839761 4.7317198 4.9733611 14 C 4.4390650 5.1836918 6.5753365 7.2256198 6.7280905 15 C 5.8077052 6.5131996 7.9102753 8.5920699 8.0882446 16 C 6.6597436 7.1160790 8.5045925 9.3630510 9.0415278 17 C 6.2450993 6.4204307 7.7584218 8.7749495 8.6691391 18 C 4.9875931 5.0687059 6.3952477 7.4380592 7.4038453 19 O 7.8780534 8.3459523 9.7332614 10.5915306 10.2478250 20 H 3.4417840 2.1728658 * 1.0967265 * 2.1850002 * 3.4482206 21 H 3.4190575 3.8769938 3.4351073 2.1750184 * 1.0961213 * 22 H 2.1621445 * 3.4034785 3.9123007 3.4088664 2.1517288 * 23 H 4.5857802 3.8175706 2.4365131 * 1.8906033 * 3.1439249 24 H 3.8530062 3.2590434 4.3419734 5.6044643 5.9884430 25 H 3.9916229 4.9874025 6.3263431 6.7748293 6.0925171 26 H 6.4505177 7.3037421 8.6857954 9.2469766 8.6053966 27 H 7.1358168 7.1599448 8.4435209 9.5467512 9.5514253 28 H 5.0381152 4.8110683 6.0290119 7.2050656 7.3798694 6 C 7 O 8 C 9 O 10 O 1 C 1.4033877 * 4.1566772 1.4793989 * 2.4433045 * 2.3642853 * 2 C 2.4093186 * 3.6676587 2.4973910 * 1.3824616 * 3.6139469 3 C 2.8153843 * 2.4242428 * 3.7976257 2.3467264 * 4.8115371 4 C 2.4113764 * 1.3616843 * 4.2765072 3.6264010 5.0388590 5 C 1.3832661 * 2.3481663 * 3.7840033 4.1617459 4.2406864 6 C 0.0000000 3.6201713 2.5138707 * 3.6987544 2.8593629 * 7 O 3.6201713 0.0000000 5.6360499 4.7703425 6.3614530 8 C 2.5138707 * 5.6360499 0.0000000 2.8954008 * 1.2218650 * 9 O 3.6987544 4.7703425 2.8954008 * 0.0000000 4.1172131 10 O 2.8593629 * 6.3614530 1.2218650 * 4.1172131 0.0000000 11 C 3.8124483 6.4104685 1.4890064 * 2.4369263 * 2.3898088 * 12 C 5.0674531 7.8482332 2.5672314 * 3.7201969 2.9379375 * 13 C 4.1656735 5.9728335 2.4602687 * 1.3528119 * 3.5911547 14 C 5.3987292 8.5873028 2.9697820 * 4.9272026 2.7204009 * 15 C 6.7484624 9.9537075 4.3383726 6.1419216 3.9978150 16 C 7.7621247 10.7116805 5.2609408 6.4720250 5.1818553 17 C 7.5007105 10.0848862 5.0084748 5.5538162 5.2744382 18 C 6.2977599 8.7361376 3.8681905 4.1864911 4.3603468 19 O 8.9527421 11.9412428 6.4639729 7.6779419 6.3038924 20 H 3.9120647 2.7219423 * 4.6699846 2.5608502 * 5.7631021 21 H 2.1566031 * 2.5675383 * 4.6689272 5.2575296 4.9232251 22 H 1.0969239 * 4.4985173 2.7258349 * 4.5972168 2.5706828 * 23 H 4.2967556 0.9490337 * 6.0455925 4.7057477 6.8945022 24 H 5.2497089 6.7659291 3.4994528 1.9956924 * 4.5626352 25 H 4.7195974 8.1243190 2.5373076 * 5.0349729 1.8802904 * 26 H 7.2327163 10.6039033 4.9729855 7.0674024 4.3850949 27 H 8.4389697 10.8221585 5.9816473 6.1537054 6.3315636 28 H 6.4208362 8.4360670 4.1834589 3.7048630 4.9216715 11 C 12 C 13 C 14 C 15 C 1 C 2.5004298 * 3.8543586 2.7643996 * 4.4390650 5.8077052 2 C 2.8117557 * 4.2507676 2.3380547 * 5.1836918 6.5131996 3 C 4.2076151 5.6433501 3.5839761 6.5753365 7.9102753 4 C 5.0716847 6.5043721 4.7317198 7.2256198 8.5920699 5 C 4.9222776 6.2708944 4.9733611 6.7280905 8.0882446 6 C 3.8124483 5.0674531 4.1656735 5.3987292 6.7484624 7 O 6.4104685 7.8482332 5.9728335 8.5873028 9.9537075 8 C 1.4890064 * 2.5672314 * 2.4602687 * 2.9697820 * 4.3383726 9 O 2.4369263 * 3.7201969 1.3528119 * 4.9272026 6.1419216 10 O 2.3898088 * 2.9379375 * 3.5911547 2.7204009 * 3.9978150 11 C 0.0000000 1.4421252 * 1.3759978 * 2.4944757 * 3.7540715 12 C 1.4421252 * 0.0000000 2.4336444 * 1.4251267 * 2.4400295 * 13 C 1.3759978 * 2.4336444 * 0.0000000 3.7397755 4.8734638 14 C 2.4944757 * 1.4251267 * 3.7397755 0.0000000 1.3688952 * 15 C 3.7540715 2.4400295 * 4.8734638 1.3688952 * 0.0000000 16 C 4.3102234 2.8681048 * 5.1257000 2.4664000 * 1.4679077 * 17 C 3.7518859 2.4417750 * 4.2107588 2.8298065 * 2.4997522 * 18 C 2.4907882 * 1.4271387 * 2.8420063 * 2.4526779 * 2.8287547 * 19 O 5.5408586 4.0987468 6.3273770 3.5887481 2.3626775 * 20 H 4.8104752 6.1984241 3.9109418 7.2724065 8.5639503 21 H 5.9122393 7.2121083 6.0496133 7.5402244 8.8792379 22 H 4.1899771 5.2458499 4.8339328 5.2818585 6.5677379 23 H 6.6277928 8.0680766 5.9991404 8.9347547 10.2873540 24 H 2.1989548 * 2.7375918 * 1.0991924 * 4.1576369 5.0780186 25 H 2.6738530 * 2.1636333 * 4.0436127 1.1110720 * 2.1702030 * 26 H 4.6390004 3.4356766 5.8472788 2.1456878 * 1.0947995 * 27 H 4.6380017 3.4397536 4.8595483 3.9258264 3.4932256 28 H 2.6968374 * 2.1783418 * 2.4733496 * 3.4441204 3.9292143 16 C 17 C 18 C 19 O 20 H 1 C 6.6597436 6.2450993 4.9875931 7.8780534 3.4417840 2 C 7.1160790 6.4204307 5.0687059 8.3459523 2.1728658 * 3 C 8.5045925 7.7584218 6.3952477 9.7332614 1.0967265 * 4 C 9.3630510 8.7749495 7.4380592 10.5915306 2.1850002 * 5 C 9.0415278 8.6691391 7.4038453 10.2478250 3.4482206 6 C 7.7621247 7.5007105 6.2977599 8.9527421 3.9120647 7 O 10.7116805 10.0848862 8.7361376 11.9412428 2.7219423 * 8 C 5.2609408 5.0084748 3.8681905 6.4639729 4.6699846 9 O 6.4720250 5.5538162 4.1864911 7.6779419 2.5608502 * 10 O 5.1818553 5.2744382 4.3603468 6.3038924 5.7631021 11 C 4.3102234 3.7518859 2.4907882 * 5.5408586 4.8104752 12 C 2.8681048 * 2.4417750 * 1.4271387 * 4.0987468 6.1984241 13 C 5.1257000 4.2107588 2.8420063 * 6.3273770 3.9109418 14 C 2.4664000 * 2.8298065 * 2.4526779 * 3.5887481 7.2724065 15 C 1.4679077 * 2.4997522 * 2.8287547 * 2.3626775 * 8.5639503 16 C 0.0000000 1.4696972 * 2.4667793 * 1.2306502 * 9.0077528 17 C 1.4696972 * 0.0000000 1.3687987 * 2.3577892 * 8.1140673 18 C 2.4667793 * 1.3687987 * 0.0000000 3.5850941 6.7472076 19 O 1.2306502 * 2.3577892 * 3.5850941 0.0000000 10.2223932 20 H 9.0077528 8.1140673 6.7472076 10.2223932 0.0000000 21 H 9.9179137 9.6362242 8.4027325 11.1052793 4.3504111 22 H 7.7306286 7.6777999 6.5887797 8.8699377 5.0089652 23 H 10.9335907 10.1907814 8.8254578 12.1633164 2.3243040 * 24 H 5.0098399 3.8495104 2.5539569 * 6.1377889 4.4326780 25 H 3.4900458 3.9391220 3.4402355 4.5238798 7.1499797 26 H 2.2109557 * 3.4926519 3.9234710 2.6436363 * 9.4119204 27 H 2.2130328 * 1.0961259 * 2.1482351 * 2.6348636 * 8.6842305 28 H 3.4690382 2.1417498 * 1.1009205 * 4.4924926 6.2126249 21 H 22 H 23 H 24 H 25 H 1 C 3.4190575 2.1621445 * 4.5857802 3.8530062 3.9916229 2 C 3.8769938 3.4034785 3.8175706 3.2590434 4.9874025 3 C 3.4351073 3.9123007 2.4365131 * 4.3419734 6.3263431 4 C 2.1750184 * 3.4088664 1.8906033 * 5.6044643 6.7748293 5 C 1.0961213 * 2.1517288 * 3.1439249 5.9884430 6.0925171 6 C 2.1566031 * 1.0969239 * 4.2967556 5.2497089 4.7195974 7 O 2.5675383 * 4.4985173 0.9490337 * 6.7659291 8.1243190 8 C 4.6689272 2.7258349 * 6.0455925 3.4994528 2.5373076 * 9 O 5.2575296 4.5972168 4.7057477 1.9956924 * 5.0349729 10 O 4.9232251 2.5706828 * 6.8945022 4.5626352 1.8802904 * 11 C 5.9122393 4.1899771 6.6277928 2.1989548 * 2.6738530 * 12 C 7.2121083 5.2458499 8.0680766 2.7375918 * 2.1636333 * 13 C 6.0496133 4.8339328 5.9991404 1.0991924 * 4.0436127 14 C 7.5402244 5.2818585 8.9347547 4.1576369 1.1110720 * 15 C 8.8792379 6.5677379 10.2873540 5.0780186 2.1702030 * 16 C 9.9179137 7.7306286 10.9335907 5.0098399 3.4900458 17 C 9.6362242 7.6777999 10.1907814 3.8495104 3.9391220 18 C 8.4027325 6.5887797 8.8254578 2.5539569 * 3.4402355 19 O 11.1052793 8.8699377 12.1633164 6.1377889 4.5238798 20 H 4.3504111 5.0089652 2.3243040 * 4.4326780 7.1499797 21 H 0.0000000 2.4854829 * 3.4970516 7.0763440 6.8032102 22 H 2.4854829 * 0.0000000 5.2588635 5.9331012 4.4282360 23 H 3.4970516 5.2588635 0.0000000 6.6698615 8.5756376 24 H 7.0763440 5.9331012 6.6698615 0.0000000 4.6984666 25 H 6.8032102 4.4282360 8.5756376 4.6984666 0.0000000 26 H 9.3053696 6.8940125 11.0088467 6.1308248 2.5132300 * 27 H 10.5502393 8.6832128 10.8518677 4.2778249 5.0352456 28 H 8.4318677 6.8819916 8.4105689 1.7983865 * 4.3322828 26 H 27 H 28 H 1 C 6.4505177 7.1358168 5.0381152 2 C 7.3037421 7.1599448 4.8110683 3 C 8.6857954 8.4435209 6.0290119 4 C 9.2469766 9.5467512 7.2050656 5 C 8.6053966 9.5514253 7.3798694 6 C 7.2327163 8.4389697 6.4208362 7 O 10.6039033 10.8221585 8.4360670 8 C 4.9729855 5.9816473 4.1834589 9 O 7.0674024 6.1537054 3.7048630 10 O 4.3850949 6.3315636 4.9216715 11 C 4.6390004 4.6380017 2.6968374 * 12 C 3.4356766 3.4397536 2.1783418 * 13 C 5.8472788 4.8595483 2.4733496 * 14 C 2.1456878 * 3.9258264 3.4441204 15 C 1.0947995 * 3.4932256 3.9292143 16 C 2.2109557 * 2.2130328 * 3.4690382 17 C 3.4926519 1.0961259 * 2.1417498 * 18 C 3.9234710 2.1482351 * 1.1009205 * 19 O 2.6436363 * 2.6348636 * 4.4924926 20 H 9.4119204 8.6842305 6.2126249 21 H 9.3053696 10.5502393 8.4318677 22 H 6.8940125 8.6832128 6.8819916 23 H 11.0088467 10.8518677 8.4105689 24 H 6.1308248 4.2778249 1.7983865 * 25 H 2.5132300 * 5.0352456 4.3322828 26 H 0.0000000 4.4006696 5.0240033 27 H 4.4006696 0.0000000 2.4797629 * 28 H 5.0240033 2.4797629 * 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) C 1 S 1 3047.5248800 0.001834737132 1 S 2 457.3695180 0.014037322813 1 S 3 103.9486850 0.068842622264 1 S 4 29.2101553 0.232184443216 1 S 5 9.2866630 0.467941348435 1 S 6 3.1639270 0.362311985337 2 L 7 7.8682723 -0.119332419775 0.068999066591 2 L 8 1.8812885 -0.160854151696 0.316423960957 2 L 9 0.5442493 1.143456437840 0.744308290898 3 L 10 0.1687145 1.000000000000 1.000000000000 4 D 11 0.8000000 1.000000000000 C 5 S 12 3047.5248800 0.001834737132 5 S 13 457.3695180 0.014037322813 5 S 14 103.9486850 0.068842622264 5 S 15 29.2101553 0.232184443216 5 S 16 9.2866630 0.467941348435 5 S 17 3.1639270 0.362311985337 6 L 18 7.8682723 -0.119332419775 0.068999066591 6 L 19 1.8812885 -0.160854151696 0.316423960957 6 L 20 0.5442493 1.143456437840 0.744308290898 7 L 21 0.1687145 1.000000000000 1.000000000000 8 D 22 0.8000000 1.000000000000 C 9 S 23 3047.5248800 0.001834737132 9 S 24 457.3695180 0.014037322813 9 S 25 103.9486850 0.068842622264 9 S 26 29.2101553 0.232184443216 9 S 27 9.2866630 0.467941348435 9 S 28 3.1639270 0.362311985337 10 L 29 7.8682723 -0.119332419775 0.068999066591 10 L 30 1.8812885 -0.160854151696 0.316423960957 10 L 31 0.5442493 1.143456437840 0.744308290898 11 L 32 0.1687145 1.000000000000 1.000000000000 12 D 33 0.8000000 1.000000000000 C 13 S 34 3047.5248800 0.001834737132 13 S 35 457.3695180 0.014037322813 13 S 36 103.9486850 0.068842622264 13 S 37 29.2101553 0.232184443216 13 S 38 9.2866630 0.467941348435 13 S 39 3.1639270 0.362311985337 14 L 40 7.8682723 -0.119332419775 0.068999066591 14 L 41 1.8812885 -0.160854151696 0.316423960957 14 L 42 0.5442493 1.143456437840 0.744308290898 15 L 43 0.1687145 1.000000000000 1.000000000000 16 D 44 0.8000000 1.000000000000 C 17 S 45 3047.5248800 0.001834737132 17 S 46 457.3695180 0.014037322813 17 S 47 103.9486850 0.068842622264 17 S 48 29.2101553 0.232184443216 17 S 49 9.2866630 0.467941348435 17 S 50 3.1639270 0.362311985337 18 L 51 7.8682723 -0.119332419775 0.068999066591 18 L 52 1.8812885 -0.160854151696 0.316423960957 18 L 53 0.5442493 1.143456437840 0.744308290898 19 L 54 0.1687145 1.000000000000 1.000000000000 20 D 55 0.8000000 1.000000000000 C 21 S 56 3047.5248800 0.001834737132 21 S 57 457.3695180 0.014037322813 21 S 58 103.9486850 0.068842622264 21 S 59 29.2101553 0.232184443216 21 S 60 9.2866630 0.467941348435 21 S 61 3.1639270 0.362311985337 22 L 62 7.8682723 -0.119332419775 0.068999066591 22 L 63 1.8812885 -0.160854151696 0.316423960957 22 L 64 0.5442493 1.143456437840 0.744308290898 23 L 65 0.1687145 1.000000000000 1.000000000000 24 D 66 0.8000000 1.000000000000 O 25 S 67 5484.6716600 0.001831074430 25 S 68 825.2349460 0.013950172200 25 S 69 188.0469580 0.068445078098 25 S 70 52.9645000 0.232714335992 25 S 71 16.8975704 0.470192897984 25 S 72 5.7996353 0.358520852987 26 L 73 15.5396162 -0.110777549525 0.070874268231 26 L 74 3.5999336 -0.148026262701 0.339752839147 26 L 75 1.0137618 1.130767015354 0.727158577316 27 L 76 0.2700058 1.000000000000 1.000000000000 28 D 77 0.8000000 1.000000000000 C 29 S 78 3047.5248800 0.001834737132 29 S 79 457.3695180 0.014037322813 29 S 80 103.9486850 0.068842622264 29 S 81 29.2101553 0.232184443216 29 S 82 9.2866630 0.467941348435 29 S 83 3.1639270 0.362311985337 30 L 84 7.8682723 -0.119332419775 0.068999066591 30 L 85 1.8812885 -0.160854151696 0.316423960957 30 L 86 0.5442493 1.143456437840 0.744308290898 31 L 87 0.1687145 1.000000000000 1.000000000000 32 D 88 0.8000000 1.000000000000 O 33 S 89 5484.6716600 0.001831074430 33 S 90 825.2349460 0.013950172200 33 S 91 188.0469580 0.068445078098 33 S 92 52.9645000 0.232714335992 33 S 93 16.8975704 0.470192897984 33 S 94 5.7996353 0.358520852987 34 L 95 15.5396162 -0.110777549525 0.070874268231 34 L 96 3.5999336 -0.148026262701 0.339752839147 34 L 97 1.0137618 1.130767015354 0.727158577316 35 L 98 0.2700058 1.000000000000 1.000000000000 36 D 99 0.8000000 1.000000000000 O 37 S 100 5484.6716600 0.001831074430 37 S 101 825.2349460 0.013950172200 37 S 102 188.0469580 0.068445078098 37 S 103 52.9645000 0.232714335992 37 S 104 16.8975704 0.470192897984 37 S 105 5.7996353 0.358520852987 38 L 106 15.5396162 -0.110777549525 0.070874268231 38 L 107 3.5999336 -0.148026262701 0.339752839147 38 L 108 1.0137618 1.130767015354 0.727158577316 39 L 109 0.2700058 1.000000000000 1.000000000000 40 D 110 0.8000000 1.000000000000 C 41 S 111 3047.5248800 0.001834737132 41 S 112 457.3695180 0.014037322813 41 S 113 103.9486850 0.068842622264 41 S 114 29.2101553 0.232184443216 41 S 115 9.2866630 0.467941348435 41 S 116 3.1639270 0.362311985337 42 L 117 7.8682723 -0.119332419775 0.068999066591 42 L 118 1.8812885 -0.160854151696 0.316423960957 42 L 119 0.5442493 1.143456437840 0.744308290898 43 L 120 0.1687145 1.000000000000 1.000000000000 44 D 121 0.8000000 1.000000000000 C 45 S 122 3047.5248800 0.001834737132 45 S 123 457.3695180 0.014037322813 45 S 124 103.9486850 0.068842622264 45 S 125 29.2101553 0.232184443216 45 S 126 9.2866630 0.467941348435 45 S 127 3.1639270 0.362311985337 46 L 128 7.8682723 -0.119332419775 0.068999066591 46 L 129 1.8812885 -0.160854151696 0.316423960957 46 L 130 0.5442493 1.143456437840 0.744308290898 47 L 131 0.1687145 1.000000000000 1.000000000000 48 D 132 0.8000000 1.000000000000 C 49 S 133 3047.5248800 0.001834737132 49 S 134 457.3695180 0.014037322813 49 S 135 103.9486850 0.068842622264 49 S 136 29.2101553 0.232184443216 49 S 137 9.2866630 0.467941348435 49 S 138 3.1639270 0.362311985337 50 L 139 7.8682723 -0.119332419775 0.068999066591 50 L 140 1.8812885 -0.160854151696 0.316423960957 50 L 141 0.5442493 1.143456437840 0.744308290898 51 L 142 0.1687145 1.000000000000 1.000000000000 52 D 143 0.8000000 1.000000000000 C 53 S 144 3047.5248800 0.001834737132 53 S 145 457.3695180 0.014037322813 53 S 146 103.9486850 0.068842622264 53 S 147 29.2101553 0.232184443216 53 S 148 9.2866630 0.467941348435 53 S 149 3.1639270 0.362311985337 54 L 150 7.8682723 -0.119332419775 0.068999066591 54 L 151 1.8812885 -0.160854151696 0.316423960957 54 L 152 0.5442493 1.143456437840 0.744308290898 55 L 153 0.1687145 1.000000000000 1.000000000000 56 D 154 0.8000000 1.000000000000 C 57 S 155 3047.5248800 0.001834737132 57 S 156 457.3695180 0.014037322813 57 S 157 103.9486850 0.068842622264 57 S 158 29.2101553 0.232184443216 57 S 159 9.2866630 0.467941348435 57 S 160 3.1639270 0.362311985337 58 L 161 7.8682723 -0.119332419775 0.068999066591 58 L 162 1.8812885 -0.160854151696 0.316423960957 58 L 163 0.5442493 1.143456437840 0.744308290898 59 L 164 0.1687145 1.000000000000 1.000000000000 60 D 165 0.8000000 1.000000000000 C 61 S 166 3047.5248800 0.001834737132 61 S 167 457.3695180 0.014037322813 61 S 168 103.9486850 0.068842622264 61 S 169 29.2101553 0.232184443216 61 S 170 9.2866630 0.467941348435 61 S 171 3.1639270 0.362311985337 62 L 172 7.8682723 -0.119332419775 0.068999066591 62 L 173 1.8812885 -0.160854151696 0.316423960957 62 L 174 0.5442493 1.143456437840 0.744308290898 63 L 175 0.1687145 1.000000000000 1.000000000000 64 D 176 0.8000000 1.000000000000 C 65 S 177 3047.5248800 0.001834737132 65 S 178 457.3695180 0.014037322813 65 S 179 103.9486850 0.068842622264 65 S 180 29.2101553 0.232184443216 65 S 181 9.2866630 0.467941348435 65 S 182 3.1639270 0.362311985337 66 L 183 7.8682723 -0.119332419775 0.068999066591 66 L 184 1.8812885 -0.160854151696 0.316423960957 66 L 185 0.5442493 1.143456437840 0.744308290898 67 L 186 0.1687145 1.000000000000 1.000000000000 68 D 187 0.8000000 1.000000000000 C 69 S 188 3047.5248800 0.001834737132 69 S 189 457.3695180 0.014037322813 69 S 190 103.9486850 0.068842622264 69 S 191 29.2101553 0.232184443216 69 S 192 9.2866630 0.467941348435 69 S 193 3.1639270 0.362311985337 70 L 194 7.8682723 -0.119332419775 0.068999066591 70 L 195 1.8812885 -0.160854151696 0.316423960957 70 L 196 0.5442493 1.143456437840 0.744308290898 71 L 197 0.1687145 1.000000000000 1.000000000000 72 D 198 0.8000000 1.000000000000 O 73 S 199 5484.6716600 0.001831074430 73 S 200 825.2349460 0.013950172200 73 S 201 188.0469580 0.068445078098 73 S 202 52.9645000 0.232714335992 73 S 203 16.8975704 0.470192897984 73 S 204 5.7996353 0.358520852987 74 L 205 15.5396162 -0.110777549525 0.070874268231 74 L 206 3.5999336 -0.148026262701 0.339752839147 74 L 207 1.0137618 1.130767015354 0.727158577316 75 L 208 0.2700058 1.000000000000 1.000000000000 76 D 209 0.8000000 1.000000000000 H 77 S 210 18.7311370 0.033494604338 77 S 211 2.8253944 0.234726953484 77 S 212 0.6401217 0.813757326146 78 S 213 0.1612778 1.000000000000 H 79 S 214 18.7311370 0.033494604338 79 S 215 2.8253944 0.234726953484 79 S 216 0.6401217 0.813757326146 80 S 217 0.1612778 1.000000000000 H 81 S 218 18.7311370 0.033494604338 81 S 219 2.8253944 0.234726953484 81 S 220 0.6401217 0.813757326146 82 S 221 0.1612778 1.000000000000 H 83 S 222 18.7311370 0.033494604338 83 S 223 2.8253944 0.234726953484 83 S 224 0.6401217 0.813757326146 84 S 225 0.1612778 1.000000000000 H 85 S 226 18.7311370 0.033494604338 85 S 227 2.8253944 0.234726953484 85 S 228 0.6401217 0.813757326146 86 S 229 0.1612778 1.000000000000 H 87 S 230 18.7311370 0.033494604338 87 S 231 2.8253944 0.234726953484 87 S 232 0.6401217 0.813757326146 88 S 233 0.1612778 1.000000000000 H 89 S 234 18.7311370 0.033494604338 89 S 235 2.8253944 0.234726953484 89 S 236 0.6401217 0.813757326146 90 S 237 0.1612778 1.000000000000 H 91 S 238 18.7311370 0.033494604338 91 S 239 2.8253944 0.234726953484 91 S 240 0.6401217 0.813757326146 92 S 241 0.1612778 1.000000000000 H 93 S 242 18.7311370 0.033494604338 93 S 243 2.8253944 0.234726953484 93 S 244 0.6401217 0.813757326146 94 S 245 0.1612778 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 94 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 303 NUMBER OF ELECTRONS = 131 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 2 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 66 NUMBER OF OCCUPIED ORBITALS (BETA ) = 65 TOTAL NUMBER OF ATOMS = 28 THE NUCLEAR REPULSION ENERGY IS 1274.9376252720 SELECTED MURRAY-HANDY-LAMING RADIAL GRID LEGACY BECKE'S FUZZY CELL METHOD SELECTED ORIGINAL BECKE'S PARTITION FUNCTION LEBEDEV GRID-BASED DFT OPTIONS ------------------------------ DFTTYP=WB97X-D NRAD = 96 NLEB = 590 NRAD0 = 24 NLEB0 = 110 SWOFF = 5.00E-03 (PURE SCF -> DFT) SWITCH= 3.00E-04 (COARSE -> TIGHT GRID) THRESH= 0.00E+00 GTHRE= 1.00E+00 LC/CAM PARAMETERS ----------------- ALPHAC =.22204 BETAC =.77796 CAMMU = 0.200 CAMVWN = 0.00 CAMLYP = 0.00 GRIMME'S EMPIRICAL DISPERSION CORRECTION= T ________________________________ DFTD3 V1.2 S.GRIMME, UNIVERSITY MUENSTER WED MAR 10 08:38:00 CET 2010 ________________________________ PLEASE CITE DFT-D2 WORK DONE WITH THIS CODE AS: S. GRIMME, J. COMPUT. CHEM., 27 (2006), 1787-1799 DFT-D2 PARAMETERS WILL BE LOADED AND PRINTED BEFORE THE RESULTS IMPLEMENTATION OF DFT-D IN GAMESS BY: R.PEVERATI AND K.K.BALDRIDGE, J.CHEM.THEORY COMPUT. 4,(2008), 2030-2048 $CONTRL OPTIONS --------------- SCFTYP=UHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=WB97X-D TDDFT =NONE MULT = 2 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 200 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 250000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 250000000 WORDS. TIMLIM= 2879.00 MINUTES, OR 2.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 mem10= 0 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT DIIS IN EFFECT DIIS or SOSCF will be reset if energy rises ORBITAL PRINTING OPTION: NPREO= 1 303 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = T AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ THE POINT GROUP IS CS , NAXIS= 0, ORDER= 2 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A' = 227 A'' = 76 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 80.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 729837 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S). 66 ORBITALS ARE OCCUPIED ( 19 CORE ORBITALS). 20=A' 21=A' 22=A' 23=A' 24=A' 25=A' 26=A' 27=A' 28=A' 29=A' 30=A' 31=A' 32=A' 33=A' 34=A' 35=A' 36=A' 37=A'' 38=A' 39=A'' 40=A' 41=A' 42=A'' 43=A' 44=A' 45=A' 46=A'' 47=A' 48=A'' 49=A' 50=A' 51=A'' 52=A' 53=A' 54=A' 55=A' 56=A'' 57=A' 58=A'' 59=A' 60=A'' 61=A' 62=A'' 63=A' 64=A' 65=A'' 66=A' 67=A'' 68=A'' 69=A'' 70=A'' 71=A'' 72=A' 73=A' 74=A' 75=A' 76=A' SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S). 65 ORBITALS ARE OCCUPIED ( 19 CORE ORBITALS). 20=A' 21=A' 22=A' 23=A' 24=A' 25=A' 26=A' 27=A' 28=A' 29=A' 30=A' 31=A' 32=A' 33=A' 34=A' 35=A' 36=A' 37=A'' 38=A' 39=A'' 40=A' 41=A' 42=A'' 43=A' 44=A' 45=A' 46=A'' 47=A' 48=A'' 49=A' 50=A' 51=A'' 52=A' 53=A' 54=A' 55=A' 56=A'' 57=A' 58=A'' 59=A' 60=A'' 61=A' 62=A'' 63=A' 64=A' 65=A'' 66=A' 67=A'' 68=A'' 69=A'' 70=A'' 71=A'' 72=A' 73=A' 74=A' 75=A' ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.37 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 95.74% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------------------- 2 ELECTRON LC EXCHANGE INTEGRALS -------------------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 95.83% -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 95.83% --------------------------- U-WB97X-D SCF CALCULATION --------------------------- NUCLEAR ENERGY = 1274.9376252720 MAXIT =200 NPUNCH= 2 MULT= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T SOSCF=F DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) MEMORY REQUIRED FOR UHF/ROHF ITERS= 2888125 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T SCHWARZ INEQUALITY OVERHEAD: 36262 INTEGRALS, T= 0.02 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 EXCHANGE FUNCTIONAL =WB97X-D CORRELATION FUNCTIONAL=WB97X-D DFT THRESHOLD =.252E-08 GRID CHANGE THRESHOLD =.300E-03 FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 20 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 5484.6716600000 OF TYPE -S- ON ATOM NUMBER 7 HAS RADIAL NORMALIZATION= 1.000000 DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED. NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 -869.9483840682 -869.9483840682 0.636416611 0.431001229 178989905 6969991 2 1 -871.7995405974 -1.8511565292 0.731786173 0.211421885 179188767 6994701 3 2 -871.8516875174 -0.0521469199 0.328477231 0.269197358 178363100 7071379 4 3 -872.5933787066 -0.7416911892 0.082138070 0.065440351 176652667 7173346 5 4 -872.6419852927 -0.0486065861 0.038021778 0.027269605 173007643 7326369 6 5 -872.6567927298 -0.0148074371 0.038499083 0.019645140 169774797 7441413 7 6 -872.6679118613 -0.0111191315 0.032503255 0.013114987 168673648 7472743 8 7 -872.6757510539 -0.0078391926 0.038274286 0.012969957 166329077 7536404 9 8 -872.6829060008 -0.0071549469 0.054294288 0.011570916 165331592 7564948 10 9 -872.6905651486 -0.0076591478 0.054846731 0.007266101 166466394 7532659 11 10 -872.6943616308 -0.0037964822 0.006073737 0.001665494 166563016 7530571 12 11 -872.6945397561 -0.0001781253 0.008707546 0.001226685 156418716 7781530 13 12 -872.6946615381 -0.0001217821 0.004490140 0.001037616 156913681 7776002 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. * * * INITIATING DIIS PROCEDURE * * * 14 13 -877.4515747160 -4.7569131779 0.137593871 0.072947968 174805224 6990415 15 14 -877.5433095908 -0.0917348747 0.042572892 0.017403000 172858034 7164161 16 15 -877.5539345109 -0.0106249201 0.026990758 0.017050007 168494908 7353285 17 16 -877.5602114437 -0.0062769329 0.018329861 0.010583362 164778401 7488096 18 17 -877.5632808624 -0.0030694186 0.030372398 0.007886149 161688949 7587190 19 18 -877.5659642837 -0.0026834213 0.012601896 0.003430917 163231153 7545086 20 19 -877.5663977008 -0.0004334170 0.008433465 0.001772594 157709134 7701906 21 20 -877.5665444714 -0.0001467706 0.002820379 0.000581417 155757002 7749059 22 21 -877.5665658839 -0.0000214125 0.001658886 0.000358245 148976944 7912555 23 22 -877.5665740990 -0.0000082152 0.001258098 0.000194159 145548124 8000323 24 23 -877.5665771693 -0.0000030703 0.000537798 0.000100784 142591128 8065948 25 24 -877.5665779630 -0.0000007936 0.000394562 0.000059446 136446636 8185432 26 25 -877.5665782922 -0.0000003292 0.000234498 0.000044265 133583393 8248121 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 27 26 -877.5473274836 0.0192508086 0.008875323 0.001582531 174928817 6971494 28 27 -877.5474213785 -0.0000938949 0.003260353 0.001178608 159238139 7646469 29 28 -877.5474318518 -0.0000104733 0.001235944 0.000899820 149835860 7870528 30 29 -877.5474443586 -0.0000125068 0.000273737 0.000141576 143395343 8021300 31 30 -877.5474450083 -0.0000006497 0.000225153 0.000118337 134286354 8197447 32 31 -877.5474453958 -0.0000003875 0.000256183 0.000087826 130370220 8270082 33 32 -877.5474456434 -0.0000002476 0.000174930 0.000053588 128275298 8309170 34 33 -877.5474457317 -0.0000000882 0.000120520 0.000028202 123639465 8392594 35 34 -877.5474457586 -0.0000000270 0.000045906 0.000010650 119913585 8451199 36 35 -877.5474457630 -0.0000000044 0.000019032 0.000004268 112277086 8567884 37 36 -877.5474457641 -0.0000000011 0.000007556 0.000001871 104731678 8688800 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1902.3 SECONDS ( 51.4 SEC/ITER) FOCK TIME ON FIRST ITERATION= 16.8, LAST ITERATION= 111.0 TIME TO SOLVE SCF EQUATIONS= 5.5 SECONDS ( 0.1 SEC/ITER) ---------------------------- DFT-D PARAMETERS AND RESULTS ---------------------------- C6 COEFFICIENTS USED: 1 C6 FOR ELEMENT 1 Z= 1 C6(AA)= 2.43 1 C6 FOR ELEMENT 6 Z= 6 C6(AA)= 30.35 1 C6 FOR ELEMENT 8 Z= 8 C6(AA)= 12.14 # XYZ [AU] R0(AA) [ANG.] CN C6(AA) C8(AA) C10(AA) [AU] 1 -1.99933 -2.92908 0.00000 6 1.320 3.215 30.4 877.9 31103.1 2 0.17952 -4.43330 0.00000 6 1.320 3.277 30.4 877.9 31103.1 3 0.06803 -7.07513 0.00000 6 1.320 3.155 30.4 877.9 31103.1 4 -2.32247 -8.20519 0.00000 6 1.320 3.161 30.4 877.9 31103.1 5 -4.54290 -6.73876 0.00000 6 1.320 3.146 30.4 877.9 31103.1 6 -4.36338 -4.13094 0.00000 6 1.320 3.169 30.4 877.9 31103.1 7 -2.65884 -10.75632 0.00000 8 1.220 2.044 12.1 245.0 6057.3 8 -1.78390 -0.14173 0.00000 6 1.320 3.156 30.4 877.9 31103.1 9 2.59081 -3.42796 0.00000 8 1.220 2.068 12.1 245.0 6057.3 10 -3.64528 1.22454 0.00000 8 1.220 1.071 12.1 245.0 6057.3 11 0.85416 0.83715 0.00000 6 1.320 3.174 30.4 877.9 31103.1 12 1.41729 3.50355 0.00000 6 1.320 3.204 30.4 877.9 31103.1 13 2.80624 -0.88061 0.00000 6 1.320 3.205 30.4 877.9 31103.1 14 -0.55747 5.33470 0.00000 6 1.320 3.150 30.4 877.9 31103.1 15 -0.05669 7.87260 0.00000 6 1.320 3.123 30.4 877.9 31103.1 16 2.55680 8.80234 0.00000 6 1.320 3.101 30.4 877.9 31103.1 17 4.56180 6.88049 0.00000 6 1.320 3.124 30.4 877.9 31103.1 18 3.97409 4.36149 0.00000 6 1.320 3.150 30.4 877.9 31103.1 19 3.05569 11.07379 0.00000 8 1.220 1.058 12.1 245.0 6057.3 20 1.80658 -8.20330 0.00000 1 0.910 1.001 2.4 29.4 434.7 21 -6.39672 -7.66284 0.00000 1 0.910 1.001 2.4 29.4 434.7 22 -6.08492 -2.97632 0.00000 1 0.910 1.002 2.4 29.4 434.7 23 -1.04691 -11.54245 0.00000 1 0.910 1.016 2.4 29.4 434.7 24 4.82447 -0.38928 0.00000 1 0.910 1.000 2.4 29.4 434.7 25 -2.52278 4.59581 0.00000 1 0.910 1.005 2.4 29.4 434.7 26 -1.59682 9.25399 0.00000 1 0.910 1.001 2.4 29.4 434.7 27 6.53467 7.51166 0.00000 1 0.910 1.001 2.4 29.4 434.7 28 5.49532 2.94230 0.00000 1 0.910 1.002 2.4 29.4 434.7 MOLECULAR C6(AA) [AU] = 12233.41 DFT-D V2 FUNCTIONAL: WB97X-D PARAMETERS S6 : 1.0000 RS6 : 1.1000 USING CHAI-HEAD-GORDON DAMPING FUNCTION ALPHA6 : 6.0000 EDISP /KCAL,AU: -10.2993 -0.01641292 E6 /KCAL : -10.2993 FINAL U-WB97X-D ENERGY IS -877.5638586835 AFTER 37 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -82.4015706448 TOTAL ELECTRON NUMBER = 130.9998757544 GRIMME'S DISPERSION ENERGY = -0.0164129194 ENERGY WITHOUT GRIMME'S DISPERSION CORRECTION IS -877.5474457641 -------------------- SPIN SZ = 0.500 S-SQUARED = 0.821 -------------------- ----- ALPHA SET ----- ------------ EIGENVECTORS ------------ 1 2 3 4 5 -19.3801 -19.3322 -19.2642 -19.2493 -10.4126 A' A' A' A' A' 1 C 1 S 0.000009 -0.000001 0.000006 -0.000001 0.000013 2 C 1 S 0.000137 -0.000010 0.000106 -0.000007 0.000255 3 C 1 X -0.000033 -0.000012 0.000074 0.000009 0.000024 4 C 1 Y -0.000046 -0.000037 -0.000025 0.000007 0.000058 5 C 1 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 C 1 S -0.001467 0.000471 -0.001857 0.000326 -0.004553 7 C 1 X -0.000112 0.000477 -0.003391 -0.000058 -0.005600 8 C 1 Y 0.002639 0.000703 -0.001279 0.000077 -0.002468 9 C 1 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C 1 XX -0.000112 -0.000020 -0.000025 0.000002 -0.000116 11 C 1 YY -0.000043 0.000022 -0.000078 0.000005 0.000007 12 C 1 ZZ 0.000019 0.000005 -0.000008 0.000001 0.000051 13 C 1 XY 0.000038 0.000005 0.000097 0.000005 0.000033 14 C 1 XZ -0.000000 -0.000000 -0.000000 -0.000000 0.000000 15 C 1 YZ -0.000000 -0.000000 -0.000000 -0.000000 0.000000 16 C 2 S -0.000039 -0.000000 0.000002 -0.000000 -0.001386 17 C 2 S 0.000072 -0.000042 -0.000017 -0.000004 -0.000330 18 C 2 X 0.000448 -0.000005 -0.000034 -0.000001 -0.000082 19 C 2 Y 0.000149 -0.000027 0.000053 0.000005 -0.000262 20 C 2 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 C 2 S 0.000681 0.001649 0.001542 0.000070 0.000332 22 C 2 X -0.003292 0.000168 -0.000760 0.000041 -0.000444 23 C 2 Y -0.000833 -0.001322 0.001007 -0.000066 0.008290 24 C 2 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000 25 C 2 XX 0.000204 0.000026 0.000042 0.000002 0.000096 26 C 2 YY 0.000003 0.000073 0.000030 0.000002 0.000071 27 C 2 ZZ -0.000079 0.000006 0.000014 -0.000000 -0.000082 28 C 2 XY 0.000002 0.000009 -0.000047 0.000002 -0.000007 29 C 2 XZ -0.000000 -0.000000 -0.000000 -0.000000 0.000000 30 C 2 YZ -0.000000 -0.000000 -0.000000 -0.000000 0.000000 31 C 3 S 0.000003 0.000029 0.000008 0.000001 -0.000066 32 C 3 S 0.000118 0.000236 0.000047 0.000005 -0.000367 33 C 3 X 0.000018 0.000033 -0.000014 0.000000 0.000088 34 C 3 Y 0.000006 0.000054 -0.000002 -0.000001 0.000135 35 C 3 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000 36 C 3 S -0.000290 -0.003060 -0.000129 -0.000081 0.007995 37 C 3 X 0.000520 0.001029 0.000528 -0.000012 -0.001798 38 C 3 Y -0.000761 -0.001524 0.000261 -0.000039 0.002865 39 C 3 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 C 3 XX -0.000050 -0.000043 -0.000003 0.000001 0.000048 41 C 3 YY -0.000108 -0.000098 -0.000007 -0.000002 0.000049 42 C 3 ZZ 0.000007 0.000055 0.000018 0.000002 -0.000095 43 C 3 XY -0.000001 -0.000037 0.000001 -0.000001 0.000060 44 C 3 XZ -0.000000 -0.000000 -0.000000 -0.000000 0.000000 45 C 3 YZ -0.000000 -0.000000 -0.000000 -0.000000 0.000000 46 C 4 S 0.000014 -0.000041 0.000003 -0.000000 0.000188 47 C 4 S 0.000044 0.000188 0.000011 -0.000000 0.000239 48 C 4 X 0.000037 -0.000103 0.000005 0.000001 -0.000044 49 C 4 Y 0.000014 -0.000415 0.000001 -0.000002 0.000004 50 C 4 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000 51 C 4 S 0.000385 -0.000296 -0.000021 -0.000034 -0.003300 52 C 4 X -0.000554 0.001005 0.000585 0.000016 -0.000759 53 C 4 Y -0.000059 0.003443 -0.000099 0.000015 -0.002084 54 C 4 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000 55 C 4 XX 0.000041 0.000010 0.000002 -0.000001 -0.000038 56 C 4 YY 0.000031 -0.000064 0.000006 -0.000001 -0.000001 57 C 4 ZZ 0.000034 -0.000083 0.000008 -0.000000 0.000065 58 C 4 XY -0.000009 0.000035 0.000014 0.000001 -0.000038 59 C 4 XZ -0.000000 -0.000000 -0.000000 -0.000000 0.000000 60 C 4 YZ -0.000000 -0.000000 -0.000000 -0.000000 0.000000 61 C 5 S 0.000010 0.000002 0.000001 -0.000001 -0.000026 62 C 5 S 0.000064 0.000107 -0.000003 -0.000004 -0.000120 63 C 5 X 0.000011 0.000003 -0.000005 -0.000002 -0.000004 64 C 5 Y -0.000018 -0.000021 0.000022 0.000001 -0.000022 65 C 5 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000 66 C 5 S -0.001085 -0.000328 0.000321 0.000003 0.001885 67 C 5 X -0.000386 -0.000890 0.000497 0.000039 0.001349 68 C 5 Y -0.000063 -0.000286 -0.000328 -0.000018 0.000740 69 C 5 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000 70 C 5 XX 0.000006 -0.000084 0.000008 -0.000000 0.000008 71 C 5 YY -0.000027 -0.000062 -0.000003 0.000000 0.000005 72 C 5 ZZ 0.000023 0.000007 0.000009 -0.000001 -0.000037 73 C 5 XY 0.000017 0.000027 -0.000002 0.000000 -0.000008 74 C 5 XZ -0.000000 -0.000000 -0.000000 -0.000000 0.000000 75 C 5 YZ -0.000000 -0.000000 -0.000000 -0.000000 0.000000 76 C 6 S -0.000003 0.000014 0.000002 0.000002 0.000003 77 C 6 S -0.000032 0.000056 0.000029 0.000011 0.000086 78 C 6 X 0.000048 0.000018 -0.000017 -0.000002 -0.000066 79 C 6 Y 0.000034 -0.000049 -0.000029 -0.000001 -0.000006 80 C 6 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000 81 C 6 S 0.001202 0.000393 -0.001708 -0.000103 -0.004097 82 C 6 X 0.000732 0.000226 -0.001334 -0.000068 -0.001445 83 C 6 Y -0.000616 0.000184 -0.000386 -0.000058 -0.000058 84 C 6 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000 85 C 6 XX 0.000035 0.000024 -0.000070 -0.000002 -0.000007 86 C 6 YY 0.000005 0.000012 0.000019 -0.000001 -0.000047 87 C 6 ZZ 0.000002 0.000039 0.000009 0.000004 0.000005 88 C 6 XY 0.000008 0.000017 -0.000016 -0.000004 0.000001 89 C 6 XZ -0.000000 -0.000000 -0.000000 -0.000000 0.000000 90 C 6 YZ -0.000000 -0.000000 -0.000000 -0.000000 0.000000 91 O 7 S 0.000007 0.992894 0.000006 -0.000001 0.000013 92 O 7 S 0.000058 0.025326 0.000019 -0.000003 0.000055 93 O 7 X -0.000008 0.001031 0.000004 0.000000 -0.000022 94 O 7 Y 0.000013 0.000428 0.000003 0.000000 -0.000006 95 O 7 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000 96 O 7 S -0.000305 0.012617 -0.000082 0.000022 -0.000600 97 O 7 X 0.000076 -0.000236 -0.000071 -0.000001 0.000146 98 O 7 Y -0.000142 0.000988 -0.000017 0.000005 -0.000064 99 O 7 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000 100 O 7 XX 0.000047 -0.007821 0.000007 -0.000003 0.000048 101 O 7 YY 0.000013 -0.007714 0.000011 -0.000001 0.000048 102 O 7 ZZ 0.000044 -0.007741 0.000018 -0.000002 0.000010 103 O 7 XY 0.000010 -0.000016 -0.000010 -0.000000 0.000025 104 O 7 XZ -0.000000 -0.000000 -0.000000 -0.000000 0.000000 105 O 7 YZ -0.000000 -0.000000 -0.000000 -0.000000 0.000000 106 C 8 S 0.000018 0.000005 -0.000072 0.000005 -0.000176 107 C 8 S 0.000101 0.000033 0.000169 0.000027 -0.000466 108 C 8 X -0.000019 -0.000007 -0.000042 -0.000003 -0.000029 109 C 8 Y 0.000009 0.000000 0.000025 -0.000006 -0.000030 110 C 8 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000 111 C 8 S -0.002361 -0.000579 0.000036 -0.000320 0.005078 112 C 8 X -0.000273 0.000073 0.005389 -0.000239 0.003445 113 C 8 Y 0.000653 0.000509 -0.003837 0.000299 -0.002083 114 C 8 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000 115 C 8 XX 0.000000 0.000003 -0.000605 0.000002 0.000094 116 C 8 YY -0.000024 -0.000019 -0.000403 0.000004 0.000043 117 C 8 ZZ 0.000035 0.000011 -0.000178 0.000009 -0.000111 118 C 8 XY -0.000027 0.000007 0.000458 0.000005 -0.000026 119 C 8 XZ -0.000000 -0.000000 -0.000000 -0.000000 0.000000 120 C 8 YZ -0.000000 -0.000000 -0.000000 -0.000000 0.000000 121 O 9 S 0.992824 0.000015 0.000006 -0.000005 0.000096 122 O 9 S 0.025082 0.000039 0.000051 -0.000020 0.000986 123 O 9 X -0.000820 -0.000011 -0.000006 -0.000003 0.000044 124 O 9 Y 0.000646 -0.000021 0.000011 -0.000001 0.000146 125 O 9 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000 126 O 9 S 0.014186 -0.000183 -0.000384 0.000172 -0.005205 127 O 9 X -0.000242 0.000108 0.000065 0.000013 0.000117 128 O 9 Y 0.000022 0.000258 -0.000177 0.000073 -0.003511 129 O 9 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000 130 O 9 XX -0.008048 0.000016 0.000034 -0.000017 0.000465 131 O 9 YY -0.008048 0.000030 0.000027 -0.000009 -0.000551 132 O 9 ZZ -0.007941 0.000029 0.000029 -0.000007 0.000795 133 O 9 XY 0.000007 -0.000029 -0.000012 -0.000002 -0.000087 134 O 9 XZ -0.000000 -0.000000 -0.000000 -0.000000 0.000000 135 O 9 YZ -0.000000 -0.000000 -0.000000 -0.000000 0.000000 136 O 10 S 0.000012 -0.000000 0.992803 0.000001 -0.000061 137 O 10 S 0.000029 0.000004 0.024802 0.000016 -0.000279 138 O 10 X 0.000003 0.000002 0.000981 -0.000004 -0.000013 139 O 10 Y -0.000008 0.000001 -0.000792 -0.000007 0.000010 140 O 10 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000 141 O 10 S -0.000061 -0.000031 0.016136 -0.000173 0.002058 142 O 10 X -0.000010 -0.000023 0.001615 -0.000015 0.000277 143 O 10 Y -0.000016 -0.000060 -0.000789 0.000045 -0.000143 144 O 10 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000 145 O 10 XX 0.000007 -0.000001 -0.007763 0.000009 -0.000159 146 O 10 YY 0.000011 0.000012 -0.007889 0.000013 -0.000198 147 O 10 ZZ 0.000040 0.000004 -0.008137 0.000000 -0.000139 148 O 10 XY -0.000005 -0.000008 -0.000261 0.000007 0.000028 149 O 10 XZ -0.000000 -0.000000 -0.000000 -0.000000 0.000000 150 O 10 YZ -0.000000 -0.000000 -0.000000 -0.000000 0.000000 151 C 11 S 0.000008 0.000002 -0.000004 0.000008 0.004489 152 C 11 S 0.000130 0.000015 0.000033 0.000055 -0.000240 153 C 11 X 0.000023 -0.000005 0.000008 0.000002 -0.000348 154 C 11 Y 0.000041 0.000012 -0.000065 0.000006 0.000162 155 C 11 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000 156 C 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END OF UHF CALCULATION ...... STEP CPU TIME = 1918.49 TOTAL CPU TIME = 1918.9 ( 32.0 MIN) TOTAL WALL CLOCK TIME= 1922.2 SECONDS, CPU UTILIZATION IS 99.83% --------------------------------------------------------------------- PROPERTIES FOR THE WB97X-D DFT FUNCTIONAL (UHF TYPE) DENSITY MATRIX --------------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -3724.6781851835 TWO ELECTRON ENERGY = 1572.1767012279 NUCLEAR REPULSION ENERGY = 1274.9376252720 ------------------ TOTAL ENERGY = -877.5638586835 ELECTRON-ELECTRON POTENTIAL ENERGY = 1572.1767012279 NUCLEUS-ELECTRON POTENTIAL ENERGY = -4594.2828677168 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 1274.9376252720 ------------------ TOTAL POTENTIAL ENERGY = -1747.1685412169 TOTAL KINETIC ENERGY = 869.6046825333 VIRIAL RATIO (V/T) = 2.0091526372 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES 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0.026034 20 0.006205 0.011066 0.019785 0.011774 0.023742 21 0.000538 0.033321 0.026132 0.004516 0.049751 22 0.020833 0.002559 0.003836 0.016993 0.000223 23 0.032576 0.002464 0.002196 0.031785 0.002291 24 0.007315 0.064982 0.000465 0.014972 0.018035 25 0.027874 0.001825 0.001813 0.000453 0.009320 26 0.000066 0.001951 0.035825 0.000004 0.010620 27 0.026037 0.000058 0.012963 0.011335 0.017280 28 0.003117 0.000433 0.019404 0.000620 0.019344 41 42 43 44 45 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.056414 0.019828 0.022609 0.032747 0.018988 2 0.166596 0.015189 0.022941 0.014253 0.016041 3 0.035876 0.056442 0.077846 0.080847 0.047808 4 0.016329 0.035152 0.019787 0.017193 0.014546 5 0.006511 0.050563 0.024468 0.025765 0.008440 6 0.011059 0.040128 0.071253 0.115132 0.053975 7 0.007766 0.058978 0.008181 0.008043 0.047160 8 0.039404 0.046548 0.028555 0.026390 0.014780 9 0.470682 0.052793 0.013583 0.029361 0.025698 10 0.014877 0.043272 0.149213 0.017035 0.020947 11 0.045387 0.038605 0.016838 0.005512 0.011612 12 0.004924 0.041604 0.028989 0.070001 0.017795 13 0.121753 0.126842 0.006846 0.006176 0.032721 14 0.001003 0.007915 0.076897 0.083254 0.050170 15 0.000086 0.058318 0.072801 0.076951 0.010556 16 0.000085 0.010243 0.051890 0.077787 0.062606 17 0.000099 0.035612 0.050093 0.069239 0.075009 18 0.001133 0.010559 0.037323 0.066144 0.147944 19 0.000014 0.002204 0.044222 0.044521 0.148174 20 0.000000 0.036494 0.056781 0.054233 0.016386 21 0.000000 0.015154 0.000907 0.004382 0.000737 22 0.000000 0.003809 0.020898 0.063266 0.033896 23 0.000000 0.000256 0.001748 0.000749 0.001025 24 0.000000 0.111296 0.001005 0.002028 0.010073 25 0.000000 0.000610 0.043747 0.000247 0.037289 26 0.000000 0.035476 0.016024 0.000742 0.004084 27 0.000000 0.024451 0.023362 0.007351 0.004432 28 0.000000 0.021659 0.011192 0.000653 0.067109 46 47 48 49 50 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.017597 0.006538 0.059637 0.009753 0.045059 2 0.016604 0.003179 0.011829 0.004935 0.008334 3 0.040242 0.066798 0.005926 0.000709 0.003361 4 0.008254 0.275296 0.006281 0.002132 0.000633 5 0.031048 0.076872 0.168942 0.019469 0.001566 6 0.027962 0.023157 0.082342 0.018079 0.014659 7 0.020992 0.451893 0.100268 0.009876 0.001636 8 0.068554 0.001029 0.040494 0.022384 0.288221 9 0.211202 0.054228 0.005464 0.041019 0.141514 10 0.260664 0.000515 0.050957 0.102963 0.312671 11 0.013095 0.009969 0.016232 0.004715 0.078174 12 0.016384 0.002730 0.024761 0.009428 0.034191 13 0.013308 0.025171 0.029399 0.011421 0.002400 14 0.017904 0.000731 0.016814 0.141167 0.021254 15 0.008860 0.000221 0.087286 0.128472 0.007466 16 0.010438 0.000288 0.008821 0.019224 0.011463 17 0.032518 0.000264 0.014397 0.116834 0.007173 18 0.044908 0.001017 0.050373 0.088717 0.015327 19 0.030739 0.000103 0.004358 0.010133 0.004897 20 0.025528 0.000000 0.004452 0.000004 0.000000 21 0.015770 0.000000 0.095910 0.003608 0.000000 22 0.014248 0.000000 0.000091 0.000973 0.000000 23 0.001036 0.000000 0.009979 0.002351 0.000000 24 0.000439 0.000000 0.020432 0.006067 0.000000 25 0.009029 0.000000 0.000866 0.052930 0.000000 26 0.002829 0.000000 0.053031 0.063724 0.000000 27 0.012595 0.000000 0.010679 0.068757 0.000000 28 0.027251 0.000000 0.019978 0.040155 0.000000 51 52 53 54 55 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.003193 0.022138 0.027228 0.039891 0.040795 2 0.039441 0.010336 0.006943 0.056783 0.018686 3 0.034612 0.030735 0.000478 0.085841 0.043074 4 0.041928 0.041629 0.002243 0.039335 0.056461 5 0.046296 0.067048 0.000976 0.043091 0.066302 6 0.066637 0.064148 0.010300 0.028792 0.051852 7 0.115406 0.168743 0.021846 0.186555 0.042783 8 0.021081 0.063272 0.033258 0.039152 0.003603 9 0.059921 0.021476 0.002317 0.075197 0.011653 10 0.016861 0.052328 0.046692 0.028891 0.031905 11 0.054480 0.076262 0.009466 0.014087 0.038200 12 0.023035 0.058931 0.075556 0.024592 0.035761 13 0.043629 0.014483 0.007840 0.020233 0.004977 14 0.024185 0.057446 0.069479 0.021393 0.050742 15 0.025435 0.013491 0.083182 0.007443 0.054639 16 0.055035 0.012166 0.246932 0.049267 0.041040 17 0.020705 0.065177 0.100280 0.022623 0.052919 18 0.004371 0.037831 0.099336 0.014654 0.053065 19 0.205783 0.010931 0.155649 0.135382 0.138989 20 0.017922 0.001789 0.000000 0.001944 0.020807 21 0.001168 0.000163 0.000000 0.027372 0.046352 22 0.041879 0.008141 0.000000 0.008525 0.036277 23 0.000506 0.020751 0.000000 0.004912 0.006800 24 0.022413 0.013965 0.000000 0.000715 0.000959 25 0.003566 0.017298 0.000000 0.009026 0.012914 26 0.002909 0.011031 0.000000 0.000478 0.012523 27 0.004664 0.037999 0.000000 0.004714 0.019745 28 0.002939 0.000294 0.000000 0.009112 0.006178 56 57 58 59 60 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.048059 0.124312 0.015798 0.014847 0.008740 2 0.039007 0.100283 0.010955 0.001397 0.117851 3 0.019778 0.048296 0.002822 0.006815 0.187538 4 0.031482 0.002463 0.001028 0.005508 0.003534 5 0.037750 0.045386 0.001539 0.046086 0.141760 6 0.069079 0.106270 0.003406 0.047003 0.172151 7 0.010292 0.214966 0.000200 0.050595 0.001873 8 0.015459 0.004745 0.007514 0.022455 0.000621 9 0.109667 0.013068 0.039315 0.042507 0.002815 10 0.083018 0.011421 0.027902 0.144963 0.035051 11 0.051515 0.084548 0.017992 0.083862 0.051264 12 0.024794 0.021568 0.122273 0.136055 0.015428 13 0.032942 0.071726 0.022884 0.011481 0.084421 14 0.064258 0.001286 0.124718 0.042433 0.041828 15 0.037987 0.006446 0.090200 0.000677 0.007922 16 0.034087 0.068566 0.058364 0.102323 0.015823 17 0.027566 0.007250 0.055337 0.002476 0.012796 18 0.032289 0.001563 0.079141 0.085728 0.048148 19 0.069084 0.065838 0.080035 0.152788 0.050436 20 0.017484 0.000000 0.002675 0.000000 0.000000 21 0.020162 0.000000 0.000231 0.000000 0.000000 22 0.044198 0.000000 0.003959 0.000000 0.000000 23 0.003523 0.000000 0.000123 0.000000 0.000000 24 0.015936 0.000000 0.003307 0.000000 0.000000 25 0.036411 0.000000 0.038265 0.000000 0.000000 26 0.001554 0.000000 0.088909 0.000000 0.000000 27 0.022471 0.000000 0.039973 0.000000 0.000000 28 0.000148 0.000000 0.061136 0.000000 0.000000 61 62 63 64 65 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.075907 0.003903 0.007019 0.254168 0.007389 2 0.006861 0.000149 0.014955 0.073687 0.000686 3 0.005124 0.008787 0.160918 0.043370 0.000518 4 0.000249 0.003620 0.025321 0.132536 0.000026 5 0.001031 0.000342 0.021497 0.183411 0.000036 6 0.008367 0.001952 0.074315 0.003639 0.000735 7 0.000175 0.004770 0.027040 0.146631 0.000017 8 0.034565 0.000537 0.003165 0.004693 0.003227 9 0.001604 0.001281 0.094253 0.027494 0.000347 10 0.572536 0.001624 0.032267 0.109458 0.061415 11 0.081181 0.007844 0.207940 0.008270 0.007301 12 0.006612 0.005850 0.004791 0.000253 0.006014 13 0.006151 0.000975 0.057640 0.003035 0.001655 14 0.043429 0.262835 0.112010 0.000243 0.029448 15 0.007761 0.184657 0.050909 0.000518 0.085735 16 0.003974 0.002146 0.011428 0.000131 0.045351 17 0.012574 0.213938 0.007628 0.003340 0.078008 18 0.012905 0.294013 0.024058 0.004360 0.012498 19 0.101705 0.000779 0.062846 0.000763 0.619709 20 0.001128 0.000000 0.000000 0.000000 0.000090 21 0.001256 0.000000 0.000000 0.000000 0.000094 22 0.002730 0.000000 0.000000 0.000000 0.000296 23 0.000020 0.000000 0.000000 0.000000 0.000002 24 0.005831 0.000000 0.000000 0.000000 0.000638 25 0.005619 0.000000 0.000000 0.000000 0.013882 26 0.000270 0.000000 0.000000 0.000000 0.007512 27 0.000373 0.000000 0.000000 0.000000 0.007398 28 0.000064 0.000000 0.000000 0.000000 0.009973 ATOMIC SPIN POPULATION (ALPHA MINUS BETA) ATOM MULL.POP. LOW.POP. 1 C 0.003684 0.002470 2 C -0.004534 -0.001447 3 C 0.007329 0.005895 4 C -0.000992 -0.000248 5 C 0.002719 0.002352 6 C 0.000463 0.000442 7 O 0.000027 -0.000004 8 C 0.015281 0.007849 9 O 0.022209 0.030530 10 O -0.010575 -0.009605 11 C -0.150636 -0.089140 12 C 0.453961 0.344919 13 C 0.219189 0.186153 14 C -0.213582 -0.138746 15 C 0.341704 0.277680 16 C -0.113879 -0.051596 17 C 0.310081 0.250903 18 C -0.201187 -0.130082 19 O 0.344707 0.327183 20 H -0.000349 -0.000207 21 H -0.000142 -0.000077 22 H -0.000009 -0.000011 23 H -0.000004 -0.000004 24 H -0.010491 -0.006002 25 H 0.006902 0.003853 26 H -0.015210 -0.008804 27 H -0.013930 -0.008090 28 H 0.007263 0.003834 ********* ALL ELECTRONS ******** ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99257 1.97610 2 C 1 S 0.68649 0.35464 3 C 1 X 0.74755 0.65012 4 C 1 Y 0.74113 0.65460 5 C 1 Z 0.62477 0.57021 6 C 1 S 0.46191 0.27437 7 C 1 X 0.10347 0.31664 8 C 1 Y 0.14443 0.31414 9 C 1 Z 0.46503 0.48898 10 C 1 XX 0.00812 0.17320 11 C 1 YY 0.00972 0.16674 12 C 1 ZZ -0.01868 0.10646 13 C 1 XY 0.01233 0.02794 14 C 1 XZ 0.00618 0.01271 15 C 1 YZ 0.00374 0.00725 16 C 2 S 1.99294 1.97527 17 C 2 S 0.70249 0.35639 18 C 2 X 0.64405 0.56031 19 C 2 Y 0.76906 0.66565 20 C 2 Z 0.59135 0.52769 21 C 2 S 0.43402 0.26067 22 C 2 X 0.03359 0.25712 23 C 2 Y 0.10476 0.29598 24 C 2 Z 0.37125 0.42886 25 C 2 XX 0.01575 0.17983 26 C 2 YY 0.00904 0.17867 27 C 2 ZZ -0.02187 0.10178 28 C 2 XY 0.02067 0.04414 29 C 2 XZ 0.01230 0.02536 30 C 2 YZ 0.00975 0.01970 31 C 3 S 1.99250 1.97742 32 C 3 S 0.68030 0.35660 33 C 3 X 0.73757 0.64772 34 C 3 Y 0.73489 0.64994 35 C 3 Z 0.63194 0.58700 36 C 3 S 0.49349 0.30215 37 C 3 X 0.22333 0.37301 38 C 3 Y 0.29362 0.34678 39 C 3 Z 0.49079 0.51604 40 C 3 XX 0.01481 0.17060 41 C 3 YY 0.01027 0.17353 42 C 3 ZZ -0.02015 0.10437 43 C 3 XY 0.01061 0.02525 44 C 3 XZ 0.00335 0.00568 45 C 3 YZ 0.00455 0.00936 46 C 4 S 1.99287 1.97563 47 C 4 S 0.70650 0.35453 48 C 4 X 0.79612 0.68530 49 C 4 Y 0.63987 0.56046 50 C 4 Z 0.55638 0.49047 51 C 4 S 0.39895 0.26327 52 C 4 X 0.10275 0.32102 53 C 4 Y 0.03889 0.24632 54 C 4 Z 0.35361 0.41722 55 C 4 XX 0.00809 0.17582 56 C 4 YY 0.01727 0.18340 57 C 4 ZZ -0.02202 0.09972 58 C 4 XY 0.02054 0.04395 59 C 4 XZ 0.00794 0.01617 60 C 4 YZ 0.01676 0.03437 61 C 5 S 1.99257 1.97779 62 C 5 S 0.68720 0.35746 63 C 5 X 0.73615 0.64765 64 C 5 Y 0.75665 0.66736 65 C 5 Z 0.59276 0.54468 66 C 5 S 0.51945 0.30163 67 C 5 X 0.23381 0.38335 68 C 5 Y 0.20913 0.33328 69 C 5 Z 0.45077 0.48748 70 C 5 XX 0.01434 0.16990 71 C 5 YY 0.00783 0.17276 72 C 5 ZZ -0.01970 0.10429 73 C 5 XY 0.01357 0.03021 74 C 5 XZ 0.00281 0.00467 75 C 5 YZ 0.00478 0.00968 76 C 6 S 1.99267 1.97795 77 C 6 S 0.69752 0.35991 78 C 6 X 0.75553 0.66452 79 C 6 Y 0.76769 0.67248 80 C 6 Z 0.53048 0.48016 81 C 6 S 0.53814 0.29894 82 C 6 X 0.29880 0.37820 83 C 6 Y 0.20129 0.34074 84 C 6 Z 0.38891 0.43911 85 C 6 XX 0.01370 0.17095 86 C 6 YY 0.00854 0.17243 87 C 6 ZZ -0.01989 0.10429 88 C 6 XY 0.01366 0.03033 89 C 6 XZ 0.00376 0.00749 90 C 6 YZ 0.00629 0.01279 91 O 7 S 1.99257 1.97591 92 O 7 S 0.89872 0.71088 93 O 7 X 0.96867 0.91171 94 O 7 Y 0.85337 0.78979 95 O 7 Z 1.11249 1.08187 96 O 7 S 0.98781 0.44201 97 O 7 X 0.57749 0.62856 98 O 7 Y 0.47802 0.51953 99 O 7 Z 0.73958 0.75269 100 O 7 XX 0.01606 0.18426 101 O 7 YY 0.01410 0.18700 102 O 7 ZZ -0.01101 0.15819 103 O 7 XY 0.00940 0.01827 104 O 7 XZ 0.00204 0.00198 105 O 7 YZ 0.00396 0.00801 106 C 8 S 1.99330 1.97184 107 C 8 S 0.70761 0.35722 108 C 8 X 0.73438 0.63598 109 C 8 Y 0.74239 0.64286 110 C 8 Z 0.48704 0.42813 111 C 8 S 0.38867 0.26501 112 C 8 X 0.06268 0.28369 113 C 8 Y 0.08222 0.29783 114 C 8 Z 0.29220 0.35674 115 C 8 XX 0.02343 0.20542 116 C 8 YY 0.01712 0.19400 117 C 8 ZZ -0.02328 0.10040 118 C 8 XY 0.02281 0.04787 119 C 8 XZ 0.01449 0.02858 120 C 8 YZ 0.01056 0.02082 121 O 9 S 1.99249 1.97547 122 O 9 S 0.89390 0.70783 123 O 9 X 0.95590 0.89565 124 O 9 Y 0.90323 0.83596 125 O 9 Z 1.05687 1.01615 126 O 9 S 1.02792 0.40991 127 O 9 X 0.53607 0.55879 128 O 9 Y 0.46365 0.49490 129 O 9 Z 0.65944 0.66697 130 O 9 XX 0.00438 0.17303 131 O 9 YY 0.00975 0.18228 132 O 9 ZZ -0.01362 0.15316 133 O 9 XY 0.00689 0.01779 134 O 9 XZ 0.00459 0.00827 135 O 9 YZ 0.00630 0.01313 136 O 10 S 1.99261 1.97623 137 O 10 S 0.89926 0.71536 138 O 10 X 0.98616 0.92595 139 O 10 Y 1.05347 1.00518 140 O 10 Z 0.83417 0.78813 141 O 10 S 1.06039 0.46748 142 O 10 X 0.54057 0.60028 143 O 10 Y 0.58410 0.63510 144 O 10 Z 0.56418 0.59918 145 O 10 XX -0.00468 0.18147 146 O 10 YY -0.00758 0.17623 147 O 10 ZZ -0.00927 0.17130 148 O 10 XY 0.00815 0.01597 149 O 10 XZ 0.00717 0.00943 150 O 10 YZ 0.00353 0.00487 151 C 11 S 1.99258 1.97612 152 C 11 S 0.68681 0.35553 153 C 11 X 0.74009 0.64982 154 C 11 Y 0.74984 0.65581 155 C 11 Z 0.60679 0.55250 156 C 11 S 0.47857 0.27797 157 C 11 X 0.10546 0.32328 158 C 11 Y 0.19420 0.31895 159 C 11 Z 0.46129 0.48180 160 C 11 XX 0.00801 0.16462 161 C 11 YY 0.00899 0.17183 162 C 11 ZZ -0.01884 0.10681 163 C 11 XY 0.01322 0.03050 164 C 11 XZ 0.00398 0.00786 165 C 11 YZ 0.00705 0.01410 166 C 12 S 1.99266 1.97657 167 C 12 S 0.69914 0.35421 168 C 12 X 0.76360 0.66416 169 C 12 Y 0.74028 0.64470 170 C 12 Z 0.55293 0.49926 171 C 12 S 0.46611 0.27198 172 C 12 X 0.11091 0.32600 173 C 12 Y 0.19477 0.31176 174 C 12 Z 0.38813 0.42976 175 C 12 XX 0.00795 0.16912 176 C 12 YY 0.00997 0.17151 177 C 12 ZZ -0.01928 0.10335 178 C 12 XY 0.01227 0.02752 179 C 12 XZ 0.00603 0.01245 180 C 12 YZ 0.00663 0.01338 181 C 13 S 1.99271 1.97629 182 C 13 S 0.70232 0.36559 183 C 13 X 0.79155 0.69132 184 C 13 Y 0.62952 0.55439 185 C 13 Z 0.56189 0.51302 186 C 13 S 0.48199 0.29608 187 C 13 X 0.25194 0.38170 188 C 13 Y 0.10374 0.24878 189 C 13 Z 0.37973 0.42685 190 C 13 XX 0.02056 0.18505 191 C 13 YY 0.01938 0.19056 192 C 13 ZZ -0.02231 0.10525 193 C 13 XY 0.01593 0.03576 194 C 13 XZ 0.00305 0.00514 195 C 13 YZ 0.01489 0.03137 196 C 14 S 1.99267 1.97793 197 C 14 S 0.69281 0.36196 198 C 14 X 0.76382 0.68275 199 C 14 Y 0.76113 0.66868 200 C 14 Z 0.53684 0.48866 201 C 14 S 0.52163 0.30365 202 C 14 X 0.31415 0.40157 203 C 14 Y 0.17770 0.32584 204 C 14 Z 0.41609 0.46195 205 C 14 XX 0.01480 0.17061 206 C 14 YY 0.00760 0.17725 207 C 14 ZZ -0.01921 0.10720 208 C 14 XY 0.01321 0.02819 209 C 14 XZ 0.00249 0.00410 210 C 14 YZ 0.00605 0.01295 211 C 15 S 1.99268 1.97809 212 C 15 S 0.69530 0.36758 213 C 15 X 0.73515 0.65084 214 C 15 Y 0.77121 0.67910 215 C 15 Z 0.53931 0.49551 216 C 15 S 0.57552 0.31113 217 C 15 X 0.24438 0.37604 218 C 15 Y 0.23166 0.35383 219 C 15 Z 0.41823 0.45083 220 C 15 XX 0.01134 0.16874 221 C 15 YY 0.01082 0.17657 222 C 15 ZZ -0.01946 0.11107 223 C 15 XY 0.01369 0.03079 224 C 15 XZ 0.00209 0.00417 225 C 15 YZ 0.00481 0.00893 226 C 16 S 1.99308 1.97288 227 C 16 S 0.70748 0.35595 228 C 16 X 0.74284 0.63966 229 C 16 Y 0.72916 0.63663 230 C 16 Z 0.51383 0.45250 231 C 16 S 0.38434 0.26998 232 C 16 X 0.09629 0.32525 233 C 16 Y 0.02376 0.26180 234 C 16 Z 0.32339 0.37993 235 C 16 XX 0.00398 0.16476 236 C 16 YY 0.01905 0.20106 237 C 16 ZZ -0.02180 0.10025 238 C 16 XY 0.03824 0.08682 239 C 16 XZ 0.00551 0.01090 240 C 16 YZ 0.01618 0.03234 241 C 17 S 1.99267 1.97807 242 C 17 S 0.69582 0.36715 243 C 17 X 0.74042 0.65378 244 C 17 Y 0.76323 0.67226 245 C 17 Z 0.54144 0.49724 246 C 17 S 0.57100 0.31103 247 C 17 X 0.28381 0.40547 248 C 17 Y 0.19779 0.32520 249 C 17 Z 0.41563 0.45227 250 C 17 XX 0.01669 0.17294 251 C 17 YY 0.00688 0.17500 252 C 17 ZZ -0.01941 0.11094 253 C 17 XY 0.01189 0.02513 254 C 17 XZ 0.00155 0.00251 255 C 17 YZ 0.00570 0.01141 256 C 18 S 1.99262 1.97783 257 C 18 S 0.69186 0.35955 258 C 18 X 0.73373 0.64585 259 C 18 Y 0.76326 0.67101 260 C 18 Z 0.56621 0.51758 261 C 18 S 0.49364 0.29915 262 C 18 X 0.23638 0.36665 263 C 18 Y 0.23682 0.35779 264 C 18 Z 0.43950 0.47501 265 C 18 XX 0.01033 0.16779 266 C 18 YY 0.01112 0.17485 267 C 18 ZZ -0.01972 0.10505 268 C 18 XY 0.01481 0.03356 269 C 18 XZ 0.00368 0.00755 270 C 18 YZ 0.00491 0.00979 271 O 19 S 1.99279 1.97660 272 O 19 S 0.90637 0.72012 273 O 19 X 1.13792 1.09769 274 O 19 Y 0.93063 0.86341 275 O 19 Z 0.78332 0.74035 276 O 19 S 1.05312 0.47538 277 O 19 X 0.70088 0.71075 278 O 19 Y 0.46546 0.54302 279 O 19 Z 0.52167 0.55323 280 O 19 XX -0.01401 0.16936 281 O 19 YY 0.00126 0.18990 282 O 19 ZZ -0.00737 0.17324 283 O 19 XY 0.00694 0.01423 284 O 19 XZ 0.00050 0.00072 285 O 19 YZ 0.00982 0.01401 286 H 20 S 0.51728 0.46990 287 H 20 S 0.29183 0.34855 288 H 21 S 0.51854 0.47326 289 H 21 S 0.28150 0.34104 290 H 22 S 0.51614 0.47158 291 H 22 S 0.26672 0.33493 292 H 23 S 0.48091 0.43653 293 H 23 S 0.08627 0.19464 294 H 24 S 0.52417 0.48239 295 H 24 S 0.26677 0.33473 296 H 25 S 0.49946 0.45914 297 H 25 S 0.24780 0.33234 298 H 26 S 0.52049 0.47458 299 H 26 S 0.28732 0.34262 300 H 27 S 0.52017 0.47596 301 H 27 S 0.29022 0.34435 302 H 28 S 0.52908 0.48589 303 H 28 S 0.30858 0.35297 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 5.1237880 2 0.4815086 4.6654390 3 -0.0716148 0.4733468 5.2476021 4 -0.0235284 -0.0040643 0.5021985 4.4432349 5 -0.0389211 -0.0273769 -0.0698668 0.5281233 5.0095885 6 0.4619229 -0.0442072 -0.0375824 -0.0197989 0.5057714 7 0.0002973 0.0041695 -0.0538671 0.2987807 -0.0506370 8 0.3128178 -0.0274016 0.0061287 0.0000136 0.0053203 9 -0.0396421 0.2350420 -0.0459289 0.0016593 0.0000216 10 -0.0989387 0.0030341 -0.0000554 -0.0000099 0.0008859 11 -0.0843408 -0.0170979 -0.0000199 -0.0000531 -0.0001243 12 0.0075816 0.0005186 -0.0000036 -0.0000003 0.0000015 13 -0.0151875 -0.0430383 0.0023293 0.0000198 0.0000043 14 0.0000678 -0.0000432 0.0000001 0.0000000 -0.0000001 15 0.0000013 0.0000004 0.0000000 0.0000000 -0.0000000 16 0.0000001 -0.0000000 -0.0000000 -0.0000000 0.0000000 17 0.0000011 -0.0000002 -0.0000000 0.0000000 -0.0000000 18 -0.0002223 0.0000679 0.0000001 -0.0000000 0.0000000 19 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 20 0.0038762 -0.0181068 0.3469957 -0.0347175 0.0033051 21 0.0024009 0.0002532 0.0045479 -0.0299570 0.3628869 22 -0.0341778 0.0036302 0.0003305 0.0029136 -0.0325458 23 -0.0000113 0.0007747 -0.0023293 -0.0303052 0.0056735 24 0.0001740 0.0027117 -0.0003292 0.0000002 0.0000001 25 0.0008960 -0.0000160 0.0000002 0.0000000 0.0000002 26 0.0000001 -0.0000000 -0.0000000 0.0000000 -0.0000000 27 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 28 0.0000094 0.0000105 0.0000000 -0.0000000 -0.0000000 6 7 8 9 10 6 5.0122105 7 0.0024970 8.1914320 8 -0.0391690 -0.0000010 4.5607724 9 0.0042897 -0.0000103 -0.0218753 8.1503915 10 0.0063436 0.0000000 0.5617707 -0.0000047 8.1178115 11 0.0133678 0.0000000 0.2842258 -0.0123981 -0.0833774 12 -0.0000649 0.0000000 -0.0266488 0.0029778 -0.0170698 13 -0.0003375 0.0000002 -0.0473508 0.2708566 0.0047061 14 -0.0000039 -0.0000000 -0.0130695 -0.0000394 -0.0244785 15 -0.0000003 -0.0000000 0.0005156 0.0000001 0.0015776 16 0.0000000 0.0000000 -0.0000144 0.0000000 -0.0000105 17 -0.0000000 -0.0000000 -0.0000892 -0.0000039 0.0000021 18 0.0000005 -0.0000000 0.0057546 0.0000975 -0.0001202 19 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 20 0.0001824 -0.0038178 -0.0000980 -0.0004503 0.0000003 21 -0.0313165 -0.0008971 -0.0000656 0.0000016 0.0000014 22 0.3631461 -0.0000464 -0.0058168 -0.0000282 0.0112041 23 -0.0001945 0.2553532 -0.0000005 -0.0000045 0.0000000 24 0.0000224 -0.0000000 0.0009925 -0.0373285 -0.0000356 25 -0.0000017 0.0000000 -0.0007737 0.0000003 0.0289801 26 -0.0000000 0.0000000 -0.0000048 -0.0000000 0.0000150 27 0.0000000 -0.0000000 0.0000011 -0.0000000 -0.0000000 28 0.0000001 0.0000000 -0.0003096 0.0001308 0.0000013 11 12 13 14 15 11 5.2563674 12 0.3753664 4.7719851 13 0.4614045 -0.0543081 4.9935230 14 -0.0417490 0.5064358 0.0084301 5.1399860 15 0.0072071 -0.0256211 -0.0001275 0.4170087 5.2646811 16 -0.0001298 -0.0201775 0.0000015 -0.0173241 0.4113188 17 0.0069373 -0.0237958 0.0004652 -0.0154261 -0.1044454 18 -0.0583548 0.4945120 -0.0180953 -0.0743418 -0.0187127 19 -0.0000032 -0.0001966 0.0000000 0.0060548 -0.0671278 20 0.0000282 -0.0000001 0.0000824 -0.0000000 -0.0000000 21 0.0000018 -0.0000000 -0.0000002 0.0000000 -0.0000000 22 0.0006692 0.0000114 -0.0000600 0.0000014 -0.0000001 23 0.0000000 0.0000000 0.0000002 -0.0000000 -0.0000000 24 -0.0372194 -0.0063210 0.3786972 -0.0002240 -0.0000054 25 -0.0144528 -0.0228510 -0.0001611 0.3405998 -0.0265736 26 -0.0001064 0.0024105 0.0000021 -0.0349310 0.3622472 27 -0.0001259 0.0024256 0.0000032 -0.0001530 0.0050375 28 -0.0179918 -0.0350717 0.0050343 0.0049940 -0.0002775 16 17 18 19 20 16 4.3692526 17 0.4086199 5.2303889 18 -0.0178942 0.4526878 5.0864796 19 0.4891762 -0.0672390 0.0064217 8.1208842 20 0.0000000 -0.0000000 0.0000000 -0.0000000 0.5074203 21 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000922 22 0.0000000 -0.0000000 0.0000001 -0.0000000 0.0000098 23 0.0000000 -0.0000000 0.0000000 0.0000000 0.0044961 24 -0.0000010 0.0004511 0.0034510 -0.0000000 -0.0000024 25 0.0017821 -0.0002118 0.0044273 -0.0000403 -0.0000000 26 -0.0272412 0.0050497 -0.0000825 0.0005873 -0.0000000 27 -0.0240139 0.3587996 -0.0353585 0.0008383 0.0000000 28 0.0019741 -0.0270716 0.3484276 -0.0000656 -0.0000000 21 22 23 24 25 21 0.4957138 22 -0.0032622 0.4768804 23 -0.0001767 0.0000036 0.3339093 24 0.0000000 0.0000001 0.0000000 0.4786281 25 -0.0000000 -0.0000018 -0.0000000 -0.0000046 0.4388300 26 -0.0000000 -0.0000000 -0.0000000 0.0000001 -0.0030650 27 0.0000000 0.0000000 0.0000000 -0.0000057 0.0000077 28 -0.0000000 -0.0000000 -0.0000000 0.0072815 -0.0001074 26 27 28 26 0.5029963 27 -0.0000793 0.5069358 28 0.0000119 -0.0039283 0.5546048 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.988759 0.011241 6.094099 -0.094099 2 C 5.689155 0.310845 5.877427 0.122573 3 C 6.301882 -0.301882 6.245454 -0.245454 4 C 5.634509 0.365491 5.867669 0.132331 5 C 6.202110 -0.202110 6.192190 -0.192190 6 C 6.197078 -0.197078 6.110297 -0.110297 7 O 8.643253 -0.643253 8.370653 -0.370653 8 C 5.555624 0.444376 5.836401 0.163599 9 O 8.507755 -0.507755 8.109288 -0.109288 10 O 8.512233 -0.512233 8.272157 -0.272157 11 C 6.038031 -0.038031 6.087479 -0.087479 12 C 5.932096 0.067904 5.975731 0.024269 13 C 5.946894 0.053106 6.007164 -0.007164 14 C 6.201795 -0.201795 6.173298 -0.173298 15 C 6.226704 -0.226704 6.163220 -0.163220 16 C 5.575319 0.424681 5.890687 0.109313 17 C 6.225120 -0.225120 6.160395 -0.160395 18 C 6.179145 -0.179145 6.169000 -0.169000 19 O 8.489290 -0.489290 8.241995 -0.241995 20 H 0.809112 0.190888 0.818453 0.181547 21 H 0.800040 0.199960 0.814301 0.185699 22 H 0.782861 0.217139 0.806514 0.193486 23 H 0.567189 0.432811 0.631172 0.368828 24 H 0.790933 0.209067 0.817119 0.182881 25 H 0.747263 0.252737 0.791479 0.208521 26 H 0.807810 0.192190 0.817193 0.182807 27 H 0.810384 0.189616 0.820306 0.179694 28 H 0.837657 0.162343 0.838861 0.161139 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.401 1.344 1 4 2.797 0.065 1 6 1.403 1.329 1 8 1.479 1.019 2 3 1.399 1.383 2 5 2.781 0.067 2 9 1.382 0.859 3 4 1.399 1.392 3 6 2.815 0.083 3 7 2.424 0.057 3 20 1.097 0.907 4 5 1.408 1.337 4 7 1.362 0.982 5 6 1.383 1.496 5 21 1.096 0.917 6 22 1.097 0.903 7 23 0.949 0.765 8 10 1.222 1.742 8 11 1.489 0.998 9 11 2.437 0.073 9 13 1.353 1.019 10 25 1.880 0.060 11 12 1.442 1.128 11 13 1.376 1.530 12 14 1.425 1.303 12 15 2.440 0.052 12 18 1.427 1.262 13 24 1.099 0.911 14 15 1.369 1.524 14 25 1.111 0.855 15 16 1.468 1.120 15 19 2.363 0.061 15 26 1.095 0.922 16 17 1.470 1.110 16 19 1.231 1.620 17 18 1.369 1.583 17 19 2.358 0.059 17 27 1.096 0.921 18 28 1.101 0.909 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.824 3.824 0.000 2 C 3.783 3.783 0.000 3 C 3.849 3.849 0.000 4 C 3.854 3.854 0.000 5 C 3.862 3.862 0.000 6 C 3.908 3.908 0.000 7 O 1.878 1.878 0.000 8 C 3.847 3.847 0.000 9 O 2.070 2.069 0.001 10 O 2.003 2.003 0.000 11 C 3.822 3.811 0.011 12 C 4.034 3.906 0.128 13 C 3.710 3.674 0.036 14 C 3.810 3.786 0.023 15 C 3.820 3.739 0.081 16 C 3.914 3.907 0.006 17 C 3.852 3.786 0.066 18 C 3.865 3.844 0.021 19 O 1.963 1.853 0.110 20 H 0.930 0.930 0.000 21 H 0.927 0.927 0.000 22 H 0.928 0.928 0.000 23 H 0.784 0.784 -0.000 24 H 0.931 0.931 0.000 25 H 0.926 0.926 0.000 26 H 0.932 0.931 0.000 27 H 0.932 0.932 0.000 28 H 0.934 0.934 0.000 ----------------------------------------- ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- SPIN DENS ALPHA DENS BETA DENS 1 C 6.0 0.0000645 58.83298 58.83292 2 C 6.0 -0.0006398 58.85015 58.85079 3 C 6.0 0.0002815 58.82009 58.81981 4 C 6.0 -0.0003697 58.84350 58.84387 5 C 6.0 0.0001709 58.83706 58.83689 6 C 6.0 -0.0000639 58.85707 58.85713 7 O 8.0 -0.0000177 144.92602 144.92604 8 C 6.0 0.0031948 58.89486 58.89166 9 O 8.0 0.0076043 144.97952 144.97192 10 O 8.0 -0.0005527 145.16478 145.16533 11 C 6.0 -0.0222480 58.82132 58.84357 12 C 6.0 0.0386810 58.85533 58.81665 13 C 6.0 0.0179598 58.86638 58.84842 14 C 6.0 -0.0256421 58.85332 58.87896 15 C 6.0 0.0245410 58.89218 58.86764 16 C 6.0 -0.0273707 58.86290 58.89027 17 C 6.0 0.0221565 58.88839 58.86623 18 C 6.0 -0.0255175 58.83843 58.86395 19 O 8.0 0.0394466 145.22217 145.18272 20 H 1.0 -0.0001234 0.20475 0.20487 21 H 1.0 -0.0000451 0.20566 0.20571 22 H 1.0 -0.0000167 0.20489 0.20491 23 H 1.0 -0.0000023 0.20208 0.20208 24 H 1.0 -0.0037313 0.20663 0.21036 25 H 1.0 0.0025255 0.19888 0.19635 26 H 1.0 -0.0051556 0.20413 0.20928 27 H 1.0 -0.0046986 0.20409 0.20879 28 H 1.0 0.0022787 0.21155 0.20928 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000015 0.000017 0.000000 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) 1.744134 -8.037478 0.000000 8.224540 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.35 TOTAL CPU TIME = 1919.3 ( 32.0 MIN) TOTAL WALL CLOCK TIME= 1922.6 SECONDS, CPU UTILIZATION IS 99.83% 3554353 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Mon May 10 22:00:38 2021 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 1918.817 + 0.503 = 1919.321 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node chemcompute-node-0.novalocal were: -rw-r--r--. 1 chemcomp chemcomp 1622 May 10 21:28 /scratch/253780/282336.F05 -rw-rw-r--. 1 chemcomp chemcomp 58982400 May 10 22:00 /scratch/253780/282336.F10 Mon May 10 22:00:41 UTC 2021 0.128u 0.063s 32:06.23 0.0% 0+0k 8+224io 0pf+0w Finishing Up... Looking for IR data... Looking for thermodynamics data... Looking for UV-Vis data... 253780