----- GAMESS execution script 'rungms' ----- This job is running on host user under operating system Linux at Sat Jan 8 19:02:45 IST 2022 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sda2 459924552 424025124 12466776 98% / GAMESS temporary binary files will be written to /home/abdul/1HRC/tmp GAMESS supplementary output files will be written to /home/abdul/1HRC/tmp Copying input file 1HRC_small_opt.inp to your run's scratch directory... Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /home/user/gamess/gamess.00.x 1HRC_small_opt ****************************************************** * GAMESS VERSION = 30 SEP 2018 (R3) * * 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, 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 EXECUTION OF GAMESS BEGUN Sat Jan 8 19:02:45 2022 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $SYSTEM MEMDDI=400 MWORDS=200 $END INPUT CARD> $CONTRL DFTTYP=B3LYP RUNTYP=OPTIMIZE ICHARG=3 MULT=2 $END INPUT CARD> $STATPT NSTEP=1000 $END INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END INPUT CARD> $DATA INPUT CARD>Cluster/6-31G INPUT CARD>C1 INPUT CARD>H 1.0 50.033 31.607 5.608 INPUT CARD>C 6.0 50.548 30.868 6.221 INPUT CARD>H 1.0 50.309 31.042 7.270 INPUT CARD>C 6.0 50.125 29.428 5.850 INPUT CARD>H 1.0 50.216 29.257 4.777 INPUT CARD>H 1.0 50.739 28.705 6.386 INPUT CARD>C 6.0 48.695 29.132 6.213 INPUT CARD>N 7.0 48.338 28.929 7.534 INPUT CARD>C 6.0 47.007 28.622 7.538 INPUT CARD>H 1.0 46.512 28.376 8.477 INPUT CARD>N 7.0 46.546 28.687 6.318 INPUT CARD>H 1.0 45.595 28.538 6.011 INPUT CARD>C 6.0 47.604 29.002 5.491 INPUT CARD>H 1.0 47.445 29.103 4.417 INPUT CARD>H 1.0 51.621 30.801 6.044 INPUT CARD>H 1.0 39.239 30.568 7.605 INPUT CARD>C 6.0 39.888 30.393 6.747 INPUT CARD>H 1.0 40.643 31.178 6.708 INPUT CARD>C 6.0 40.586 29.054 6.824 INPUT CARD>H 1.0 41.283 29.064 7.662 INPUT CARD>H 1.0 39.842 28.273 6.980 INPUT CARD>C 6.0 41.368 28.771 5.499 INPUT CARD>H 1.0 40.633 28.603 4.712 INPUT CARD>H 1.0 41.953 29.660 5.265 INPUT CARD>S 16.0 42.461 27.355 5.596 INPUT CARD>C 6.0 42.213 26.568 3.988 INPUT CARD>H 1.0 42.489 27.264 3.196 INPUT CARD>H 1.0 42.835 25.676 3.920 INPUT CARD>H 1.0 41.165 26.289 3.877 INPUT CARD>H 1.0 39.232 30.504 5.884 INPUT CARD>C 6.0 43.603 27.259 9.122 INPUT CARD>C 6.0 46.150 25.184 5.602 INPUT CARD>C 6.0 44.907 28.735 2.567 INPUT CARD>C 6.0 43.828 31.352 6.470 INPUT CARD>N 7.0 44.854 26.575 7.169 INPUT CARD>C 6.0 44.331 26.333 8.412 INPUT CARD>C 6.0 44.604 24.936 8.743 INPUT CARD>C 6.0 45.274 24.380 7.785 INPUT CARD>C 6.0 45.455 25.382 6.751 INPUT CARD>C 6.0 45.922 22.989 7.441 INPUT CARD>C 6.0 44.137 24.309 10.098 INPUT CARD>C 6.0 45.390 24.290 11.068 INPUT CARD>C 6.0 45.165 23.630 12.392 200000000 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 --------- Cluster/6-31G THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z H 1.0 94.5486603437 59.7285692939 10.5975833391 C 6.0 95.5218692274 58.3320617890 11.7559853696 H 1.0 95.0702247163 58.6608741109 13.7383079307 C 6.0 94.7225151346 55.6108563667 11.0548970282 H 1.0 94.8944801994 55.2877132228 9.0272210433 H 1.0 95.8828068910 54.2445844776 12.0677901576 C 6.0 92.0202069721 55.0514974743 11.7408675617 N 7.0 91.3455747945 54.6678830988 14.2371955915 C 6.0 88.8303495048 54.0877372206 14.2447544954 H 1.0 87.8949351409 53.6228646276 16.0192071979 N 7.0 87.9591858245 54.2105694098 11.9392887904 H 1.0 86.1620564102 53.9290002376 11.3591429122 C 6.0 89.9585159195 54.8058330959 10.3764853986 H 1.0 89.6580494875 54.9966954207 8.3469196878 H 1.0 97.5495452122 58.2054501478 11.4215038698 H 1.0 74.1509580322 57.7651439927 14.3713661366 C 6.0 75.3773901982 57.4344419448 12.7499812392 H 1.0 76.8041333190 58.9178768452 12.6762819256 C 6.0 76.6964189377 54.9040988473 12.8954901402 H 1.0 78.0135579511 54.9229961071 14.4790805179 H 1.0 75.2904628028 53.4282228509 13.1902873943 C 6.0 78.1741846601 54.3693063927 10.3916032065 H 1.0 76.7852360591 54.0518324268 8.9043888541 H 1.0 79.2796743629 56.0492727958 9.9494073254 S 16.0 80.2396551647 51.6934543941 10.5749066273 C 6.0 79.7710031197 50.2062400418 7.5362272390 H 1.0 80.2925674923 51.5214893292 6.0395642568 H 1.0 80.9464126841 48.5206044607 7.4077258719 H 1.0 77.7905702846 49.6790064912 7.3264676544 H 1.0 74.1377299503 57.6442015295 11.1191477118 C 6.0 82.3977222426 51.5120406993 17.2380804600 C 6.0 87.2108543334 47.5908592748 10.5862449832 C 6.0 84.8619249306 54.3012762572 4.8509266105 C 6.0 82.8229105899 59.2466891671 12.2265271406 N 7.0 84.7617694533 50.2194681237 13.5474456060 C 6.0 83.7734427617 49.7621544347 15.8963750087 C 6.0 84.2893379563 47.1222072298 16.5218743107 C 6.0 85.5554543681 46.0715195807 14.7115168144 C 6.0 85.8974947719 47.9650250204 12.7575401431 C 6.0 86.7799968082 43.4429107317 14.0614510746 C 6.0 83.4068359201 45.9373490355 19.0824530240 C 6.0 85.7746625827 45.9014442418 20.9154872321 C 6.0 85.3494742355 44.6542250899 23.4174844398 O 8.0 86.8159016019 45.3968874030 25.1881576903 O 8.0 83.6392722166 43.0158326585 23.5856700528 N 7.0 85.7557653228 51.2985016627 8.3223532499 C 6.0 87.0124331047 48.9987051356 8.4168395493 C 6.0 87.9629652765 48.3410804919 5.9866519291 C 6.0 87.2940022768 50.1589968921 4.3747156616 C 6.0 85.9352892917 52.1224221933 5.8109074122 C 6.0 89.4785255186 45.8787675299 5.3592629012 C 6.0 87.7966693896 50.3782051067 1.5325677760 C 6.0 86.2678810655 48.7870558250 -0.3344814998 N 7.0 83.8622598831 56.2325762166 8.9176169361 C 6.0 84.1778441231 56.3610775838 6.3154642510 C 6.0 83.8452523492 58.9140973932 5.5161101582 C 6.0 83.2273119512 60.3483994179 7.5589039509 C 6.0 83.3369160585 58.6589843849 9.7339785628 C 6.0 84.0909167276 59.8665192910 2.7514410381 C 6.0 82.8852715475 63.2377904531 7.7270895638 C 6.0 81.2922325398 64.5681575485 5.6748471411 N 7.0 82.9627503130 55.0439385704 14.0954661424 C 6.0 82.4563037483 57.5780611199 14.1823935379 C 6.0 81.3697113053 58.1525378202 16.6447064999 C 6.0 81.2506585681 56.0662803297 17.9618455133 C 6.0 82.1974112879 54.0045892771 16.4273880113 C 6.0 80.5779161165 60.8642946125 17.4213838808 C 6.0 80.2472140686 55.7015632141 20.7095070994 C 6.0 77.3653819373 55.3821995222 20.5715571023 C 6.0 75.9613155285 55.1403145957 23.0187522564 O 8.0 77.0422387934 55.0307104884 25.0766638571 O 8.0 73.6293936596 55.0061440506 22.6389173329 H 1.0 82.0386743050 61.9697843154 17.3609126492 H 1.0 79.2966818968 61.4822350105 16.2648715763 H 1.0 79.9013942129 60.8397281747 19.1240269957 H 1.0 85.7803317607 59.5206994353 2.1335006401 H 1.0 82.8663742876 59.0029145146 1.6950842110 H 1.0 83.7791119397 61.6712076093 2.6966389845 H 1.0 91.0110932947 45.8315243802 6.3645971266 H 1.0 88.4505145813 44.4123401634 5.7466567287 H 1.0 89.9150522218 45.8655394480 3.5791410207 H 1.0 88.0404440420 43.0252812885 15.3256777604 H 1.0 85.4798653286 42.1503381561 14.0444435407 H 1.0 87.5755714490 43.5298381272 12.4117202874 H 1.0 76.6794114038 56.8202809988 19.6644886282 H 1.0 77.0082237257 53.8930954438 19.5643331509 H 1.0 82.0500126609 64.2809191983 4.0307855318 H 1.0 79.5876996989 63.8916356449 5.6899649490 H 1.0 81.2374304862 66.3690664148 6.0149978189 H 1.0 86.5248837998 47.0088236706 0.0226767119 H 1.0 84.4877591851 49.1914571864 -0.1681856129 H 1.0 86.8196810539 49.1517729406 -2.0446835187 H 1.0 87.1560522797 45.0472880953 20.0651105376 H 1.0 86.3113447632 47.6286537945 21.2083947602 H 1.0 81.0201119976 54.2313563956 21.4842947544 H 1.0 80.6837407718 57.1472035947 21.7488563927 H 1.0 82.0405640310 46.9200065491 19.8118872553 H 1.0 82.7662188102 44.2403750986 18.8216708377 H 1.0 82.7095270306 61.0287007735 12.6403771319 H 1.0 84.5709071285 54.3938728306 3.0443485662 H 1.0 88.4013817056 46.1981312218 10.5654579974 H 1.0 81.5511250001 50.9980352307 18.7800968660 H 1.0 83.6525002985 64.1958815289 9.0876922750 H 1.0 89.0854625132 51.5271585072 0.9165171040 FE 26.0 84.3384708320 53.1523228567 11.1701703134 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) H 1 S 1 18.7311370 0.033494604338 1 S 2 2.8253944 0.234726953484 1 S 3 0.6401217 0.813757326146 2 S 4 0.1612778 1.000000000000 C 3 S 5 3047.5248800 0.001834737132 3 S 6 457.3695180 0.014037322813 3 S 7 103.9486850 0.068842622264 3 S 8 29.2101553 0.232184443216 3 S 9 9.2866630 0.467941348435 3 S 10 3.1639270 0.362311985337 4 L 11 7.8682723 -0.119332419775 0.068999066591 4 L 12 1.8812885 -0.160854151696 0.316423960957 4 L 13 0.5442493 1.143456437840 0.744308290898 5 L 14 0.1687145 1.000000000000 1.000000000000 6 D 15 0.8000000 1.000000000000 H 7 S 16 18.7311370 0.033494604338 7 S 17 2.8253944 0.234726953484 7 S 18 0.6401217 0.813757326146 8 S 19 0.1612778 1.000000000000 C 9 S 20 3047.5248800 0.001834737132 9 S 21 457.3695180 0.014037322813 9 S 22 103.9486850 0.068842622264 9 S 23 29.2101553 0.232184443216 9 S 24 9.2866630 0.467941348435 9 S 25 3.1639270 0.362311985337 10 L 26 7.8682723 -0.119332419775 0.068999066591 10 L 27 1.8812885 -0.160854151696 0.316423960957 10 L 28 0.5442493 1.143456437840 0.744308290898 11 L 29 0.1687145 1.000000000000 1.000000000000 12 D 30 0.8000000 1.000000000000 H 13 S 31 18.7311370 0.033494604338 13 S 32 2.8253944 0.234726953484 13 S 33 0.6401217 0.813757326146 14 S 34 0.1612778 1.000000000000 H 15 S 35 18.7311370 0.033494604338 15 S 36 2.8253944 0.234726953484 15 S 37 0.6401217 0.813757326146 16 S 38 0.1612778 1.000000000000 C 17 S 39 3047.5248800 0.001834737132 17 S 40 457.3695180 0.014037322813 17 S 41 103.9486850 0.068842622264 17 S 42 29.2101553 0.232184443216 17 S 43 9.2866630 0.467941348435 17 S 44 3.1639270 0.362311985337 18 L 45 7.8682723 -0.119332419775 0.068999066591 18 L 46 1.8812885 -0.160854151696 0.316423960957 18 L 47 0.5442493 1.143456437840 0.744308290898 19 L 48 0.1687145 1.000000000000 1.000000000000 20 D 49 0.8000000 1.000000000000 N 21 S 50 4173.5114600 0.001834772160 21 S 51 627.4579110 0.013994627002 21 S 52 142.9020930 0.068586551812 21 S 53 40.2343293 0.232240873040 21 S 54 12.8202129 0.469069948082 21 S 55 4.3904370 0.360455199063 22 L 56 11.6263619 -0.114961181702 0.067579743878 22 L 57 2.7162798 -0.169117478561 0.323907295893 22 L 58 0.7722184 1.145851947027 0.740895139755 23 L 59 0.2120315 1.000000000000 1.000000000000 24 D 60 0.8000000 1.000000000000 C 25 S 61 3047.5248800 0.001834737132 25 S 62 457.3695180 0.014037322813 25 S 63 103.9486850 0.068842622264 25 S 64 29.2101553 0.232184443216 25 S 65 9.2866630 0.467941348435 25 S 66 3.1639270 0.362311985337 26 L 67 7.8682723 -0.119332419775 0.068999066591 26 L 68 1.8812885 -0.160854151696 0.316423960957 26 L 69 0.5442493 1.143456437840 0.744308290898 27 L 70 0.1687145 1.000000000000 1.000000000000 28 D 71 0.8000000 1.000000000000 H 29 S 72 18.7311370 0.033494604338 29 S 73 2.8253944 0.234726953484 29 S 74 0.6401217 0.813757326146 30 S 75 0.1612778 1.000000000000 N 31 S 76 4173.5114600 0.001834772160 31 S 77 627.4579110 0.013994627002 31 S 78 142.9020930 0.068586551812 31 S 79 40.2343293 0.232240873040 31 S 80 12.8202129 0.469069948082 31 S 81 4.3904370 0.360455199063 32 L 82 11.6263619 -0.114961181702 0.067579743878 32 L 83 2.7162798 -0.169117478561 0.323907295893 32 L 84 0.7722184 1.145851947027 0.740895139755 33 L 85 0.2120315 1.000000000000 1.000000000000 34 D 86 0.8000000 1.000000000000 H 35 S 87 18.7311370 0.033494604338 35 S 88 2.8253944 0.234726953484 35 S 89 0.6401217 0.813757326146 36 S 90 0.1612778 1.000000000000 C 37 S 91 3047.5248800 0.001834737132 37 S 92 457.3695180 0.014037322813 37 S 93 103.9486850 0.068842622264 37 S 94 29.2101553 0.232184443216 37 S 95 9.2866630 0.467941348435 37 S 96 3.1639270 0.362311985337 38 L 97 7.8682723 -0.119332419775 0.068999066591 38 L 98 1.8812885 -0.160854151696 0.316423960957 38 L 99 0.5442493 1.143456437840 0.744308290898 39 L 100 0.1687145 1.000000000000 1.000000000000 40 D 101 0.8000000 1.000000000000 H 41 S 102 18.7311370 0.033494604338 41 S 103 2.8253944 0.234726953484 41 S 104 0.6401217 0.813757326146 42 S 105 0.1612778 1.000000000000 H 43 S 106 18.7311370 0.033494604338 43 S 107 2.8253944 0.234726953484 43 S 108 0.6401217 0.813757326146 44 S 109 0.1612778 1.000000000000 H 45 S 110 18.7311370 0.033494604338 45 S 111 2.8253944 0.234726953484 45 S 112 0.6401217 0.813757326146 46 S 113 0.1612778 1.000000000000 C 47 S 114 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0.1612778 1.000000000000 H 296 S 757 18.7311370 0.033494604338 296 S 758 2.8253944 0.234726953484 296 S 759 0.6401217 0.813757326146 297 S 760 0.1612778 1.000000000000 H 298 S 761 18.7311370 0.033494604338 298 S 762 2.8253944 0.234726953484 298 S 763 0.6401217 0.813757326146 299 S 764 0.1612778 1.000000000000 H 300 S 765 18.7311370 0.033494604338 300 S 766 2.8253944 0.234726953484 300 S 767 0.6401217 0.813757326146 301 S 768 0.1612778 1.000000000000 H 302 S 769 18.7311370 0.033494604338 302 S 770 2.8253944 0.234726953484 302 S 771 0.6401217 0.813757326146 303 S 772 0.1612778 1.000000000000 H 304 S 773 18.7311370 0.033494604338 304 S 774 2.8253944 0.234726953484 304 S 775 0.6401217 0.813757326146 305 S 776 0.1612778 1.000000000000 H 306 S 777 18.7311370 0.033494604338 306 S 778 2.8253944 0.234726953484 306 S 779 0.6401217 0.813757326146 307 S 780 0.1612778 1.000000000000 H 308 S 781 18.7311370 0.033494604338 308 S 782 2.8253944 0.234726953484 308 S 783 0.6401217 0.813757326146 309 S 784 0.1612778 1.000000000000 H 310 S 785 18.7311370 0.033494604338 310 S 786 2.8253944 0.234726953484 310 S 787 0.6401217 0.813757326146 311 S 788 0.1612778 1.000000000000 H 312 S 789 18.7311370 0.033494604338 312 S 790 2.8253944 0.234726953484 312 S 791 0.6401217 0.813757326146 313 S 792 0.1612778 1.000000000000 H 314 S 793 18.7311370 0.033494604338 314 S 794 2.8253944 0.234726953484 314 S 795 0.6401217 0.813757326146 315 S 796 0.1612778 1.000000000000 H 316 S 797 18.7311370 0.033494604338 316 S 798 2.8253944 0.234726953484 316 S 799 0.6401217 0.813757326146 317 S 800 0.1612778 1.000000000000 FE 318 S 801 61132.6200000 0.001766110976 318 S 802 9179.3420000 0.013530379817 318 S 803 2090.8570000 0.066731279100 318 S 804 589.2479000 0.231482296878 318 S 805 188.7543000 0.479705793529 318 S 806 64.4462900 0.350197595276 319 L 807 1259.9800000 0.002438014027 0.004028018665 319 L 808 299.8761000 0.032240480355 0.031446467388 319 L 809 96.8491700 0.126572401393 0.136831688634 319 L 810 36.3102000 -0.031399020346 0.348723571033 319 L 811 14.7299600 -0.620759306834 0.461793061641 319 L 812 6.0660750 -0.450291404957 0.204305783029 320 L 813 50.4348500 -0.003873255984 -0.007017127880 320 L 814 16.8392900 0.071965979707 -0.028776599510 320 L 815 7.1920860 0.255659098960 0.061813828947 320 L 816 3.0534200 -0.288283698827 0.395494593264 320 L 817 1.2736430 -0.734282197012 0.498905891503 320 L 818 0.5040910 -0.204935299166 0.179125096949 321 L 819 1.9503160 0.056948690305 -0.459379616350 321 L 820 0.7367210 0.288291501545 0.285213910151 321 L 821 0.1141770 -1.138159006098 0.907648532304 322 L 822 0.0411480 1.000000000000 1.000000000000 323 D 823 23.1499400 0.088769354792 323 D 824 6.1223680 0.389631921035 323 D 825 1.8466010 0.701481637871 324 D 826 0.5043610 1.000000000000 325 F 827 0.8000000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 325 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 953 NUMBER OF ELECTRONS = 421 CHARGE OF MOLECULE = 3 SPIN MULTIPLICITY = 2 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 211 NUMBER OF OCCUPIED ORBITALS (BETA ) = 210 TOTAL NUMBER OF ATOMS = 105 THE NUCLEAR REPULSION ENERGY IS 9456.0334670998 *** SCFTYP=RHF MUST HAVE MULT=1 *** EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Sat Jan 8 19:02:45 2022 580000 WORDS OF DYNAMIC MEMORY USED STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ddikick.x: application process 0 quit unexpectedly. ddikick.x: Sending kill signal to DDI processes. ddikick.x: Execution terminated due to error(s). ----- accounting info ----- Files used on the master node user were: -rw-rw-r-- 1 abdul abdul 12963 Jan 8 19:02 /home/abdul/1HRC/tmp/1HRC_small_opt.dat -rw-rw-r-- 1 abdul abdul 4707 Jan 8 19:02 /home/abdul/1HRC/tmp/1HRC_small_opt.F05 -rw-rw-r-- 1 abdul abdul 785280 Jan 8 19:02 /home/abdul/1HRC/tmp/1HRC_small_opt.F10 Sat Jan 8 19:02:47 IST 2022 0.1u 0.0s 0:02.20 8.1% 0+0k 0+24io 0pf+0w