PBS has assigned the following compute nodes to this run: node5 Input file supplied : 0-xpt-diabat-refmos-opt ----- GAMESS execution script 'rungms-dev' ----- This job is running on host node5 under operating system Linux at Thu Jun 25 22:28:33 IST 2026 with mpi communication mode Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/nvme0n1p5 2112647088 36 2005256488 1% /lscratch GAMESS temporary binary files will be written to /lscratch/26725.master GAMESS supplementary output files will be written to /home/user/jitendra/dae/i-of Copying input file 0-xpt-diabat-refmos-opt.inp to your run's scratch directory... -----debug---- HOSTFILE /lscratch/26725.master/0-xpt-diabat-refmos-opt.nodes.mpd contains node5 -------------- -----debug---- PROCFILE /lscratch/26725.master/0-xpt-diabat-refmos-opt.processes.mpd contains node5 slots=60 max_slots=60 -------------- -----debug---- the execution path is /apps/compilers/openmpi/4.1.1/bin /home/user/anaconda3/bin /home/user/anaconda3/condabin /home/user/.local/bin /home/user/bin /usr/share/Modules/bin /bin /usr/bin /usr/local/sbin /usr/sbin /opt/pbs/bin /opt/pbs/bin the library path is /apps/compilers/openmpi/4.1.1/lib: The dynamically linked libraries for this binary are /apps/scratch/compile/gamess_2024/gamess.00.x : /apps/scratch/compile/gamess_2024/gamess.00.x : linux-vdso.so.1 (0x00007fff1394b000) libdl.so.2 => /lib64/libdl.so.2 (0x000014c8328f5000) libmpi.so.40 => /apps/compilers/openmpi/4.1.1/lib/libmpi.so.40 (0x000014c8325ce000) libpthread.so.0 => /lib64/libpthread.so.0 (0x000014c8323ae000) libgfortran.so.5 => /apps/compilers/gcc/9.3.0/lib64/libgfortran.so.5 (0x000014c831f20000) libm.so.6 => /lib64/libm.so.6 (0x000014c831b9e000) libgcc_s.so.1 => /apps/compilers/gcc/9.3.0/lib64/libgcc_s.so.1 (0x000014c831986000) libquadmath.so.0 => /apps/compilers/gcc/9.3.0/lib64/libquadmath.so.0 (0x000014c831740000) libc.so.6 => /lib64/libc.so.6 (0x000014c83137b000) /lib64/ld-linux-x86-64.so.2 (0x000014c832af9000) libopen-rte.so.40 => /apps/compilers/openmpi/4.1.1/lib/libopen-rte.so.40 (0x000014c8310c3000) libopen-orted-mpir.so => /apps/compilers/openmpi/4.1.1/lib/libopen-orted-mpir.so (0x000014c830ec1000) libopen-pal.so.40 => /apps/compilers/openmpi/4.1.1/lib/libopen-pal.so.40 (0x000014c830bbc000) librt.so.1 => /lib64/librt.so.1 (0x000014c8309b4000) libutil.so.1 => /lib64/libutil.so.1 (0x000014c8307b0000) libz.so.1 => /lib64/libz.so.1 (0x000014c830598000) -------------- MPI kickoff will run GAMESS on 30 cores in 1 nodes. The binary to be executed is /apps/scratch/compile/gamess_2024/gamess.00.x MPI will run 30 compute processes and 30 data servers, placing 30 of each process type onto each node. The scratch disk space on each node is /lscratch/26725.master, with free space Filesystem 1K-blocks Used Available Use% Mounted on /dev/nvme0n1p5 2112647088 3416 2005253108 1% /lscratch ******************************************************* * * * GAMESS VERSION = 15 JUL 2024 (R2 Patch 1) * * * * doi.org/10.1063/5.0005188 * * * **************** 64 BIT LINUX VERSION ***************** GAMESS HAS BEEN MADE POSSIBLE WITH IMPORTANT CONTRIBUTIONS FROM THE FOLLOWING INDIVIDUALS (IN ALPHABETICAL ORDER): IVANA ADAMOVIC, CHRISTINE AIKENS, TOMOKO AKAMA, MELISA ALKAN, YURI ALEXEEV, YURIKO AOKI, POOJA ARORA, TOSHIO ASADA, ANDREY ASADCHEV, KIM K. BALDRIDGE, PRADIPTA BANDYOPADHYAY, TAYLOR A. BARNES, MARIA BARYSZ, ROB BELL, JONATHAN BENTZ, COLLEEN BERTONI, JERRY A. BOATZ, BRETT BODE, KURT BRORSEN, KURT R. BRORSEN, LAIMUTIS BYTAUTAS, CALEB CARLIN, LAURA CARRINGTON, GALINA CHABAN, BENOIT CHAMPAGNE, WEI CHEN, MAHITO CHIBA, DAN CHIPMAN, CHEOL HO CHOI, TANNER CULPITT, DIPAYAN DATTA, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, J. EMILIANO DEUSTUA, TIM DUDLEY, MICHEL DUPUIS, STEVEN T. ELBERT, DMITRI FEDOROV, KATHERINE FERRERAS, MICHAEL FILATOV, ALEX FINDLATER,GRAHAM FLETCHER, MARK FREITAG, CHRISTIAN FRIEDL, DAVID GARMER, IGOR S. GERASIMOV, KURT GLAESEMANN, MARK S. GORDON, JEFFREY R. GOUR, FENG LONG GU, EMILIE B. GUIDEZ, ANASTASIA GUNINA, SHARON HAMMES-SCHIFFER, MASATAKE HARUTA, KIMIHIKO HIRAO, YASUHIRO IKABATA, TZVETELIN IORDANOV, STEPHAN IRLE, KAZUYA ISHIMURA, JOE IVANIC, FRANK JENSEN, JAN H. JENSEN, VISVALDAS KAIRYS, MUNEAKI KAMIYA, MICHIO KATOUDA, NAOAKI KAWAKAMI, DAN KEMP, BERNARD KIRTMAN, KAZUO KITAURA, MARIUSZ KLOBUKOWSKI, MASATO KOBAYASHI, KONSTANTIN KOMAROV, PRAKASHAN KORAMBATH, JACEK KORCHOWIEC, SHIRO KOSEKI, KAROL KOWALSKI, JIMMY KROMANN, STANISLAW A. KUCHARSKI, HENRY KURTZ, SAROM SOK LEANG, SEUNGHOON LEE, HUI LI, SHUHUA LI, WEI LI, JESSE J. LUTZ, ALEKSANDR O. LYKHIN, ILIAS MAGOULAS, MARCIN MAKOWSKI, JOANI MATO, NIKITA MATSUNAGA, BENEDETTA MENNUCCI, GRANT MERRILL, NORIYUKI MINEZAWA, VLADIMIR MIRONOV, EISAKU MIYOSHI, JOHN A. MONTGOMERY JR., HIROTOSHI MORI, JONATHAN MULLIN, MONIKA MUSIAL, SHIGERU NAGASE, TAKESHI NAGATA, HIROMI NAKAI, TAKAHITO NAKAJIMA, YUYA NAKAJIMA, HARUYUKI NAKANO, HIROYA NAKATA, SEAN NEDD, HEATHER NETZLOFF, KIET A. NGUYEN, YOSHIO NISHIMOTO, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, ROBERTO PEVERATI, BUU PHAM, PIOTR PIECUCH, ANNA POMOGAEVA, DAVID POOLE, SPENCER PRUITT, OLIVIER QUINET, LUKE ROSKOP, KLAUS RUEDENBERG, ANDREW SAND, TOSAPORN SATTASATHUCHANA, NOZOMI SAWADA, MICHAEL W. SCHMIDT, PATRICK E. SCHNEIDER, JUNJI SEINO, PRACHI SHARMA, JUN SHEN, JIM SHOEMAKER, GEORGE SCHOENDORFF, YINAN SHU, DEJUN SI, JONATHAN SKONE, LYUDMILA SLIPCHENKO, TONY SMITH, JIE SONG, MARK SPACKMAN, CASPER STEINMANN, WALT STEVENS, PEIFENG SU, SHUJUN SU, CHET SWALINA, CHINAMI TAKASHIMA, TETSUYA TAKETSUGU, ZHEN TAO, NANDUN THELLAMUREGE, ANANTA TIWARI, SEIKEN TOKURA, JACOPO TOMASI, TSUGUKI TOUMA, TAKAO TSUNEDA, HIROAKI UMEDA, JORGE LUIS GALVEZ VALLEJO, YALI WANG, SIMON WEBB, AARON WEST, THERESA L. WINDUS, MARTA WLOCH, PENG XU, KIYOSHI YAGI, SUSUMU YANAGISAWA, YANG YANG, SOOHAENG YOO, TAKESHI YOSHIKAWA, FEDERICO ZAHARIEV, TOBY ZENG WHO ARE SUPPORTED BY THEIR INSTITUTION/UNIVERSITY/COMPANY/GROUP (IN ALPHABETICAL ORDER): EP ANALYTICS, FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX, INSTITUTE FOR MOLECULAR SCIENCE, IOWA STATE UNIVERSITY, JACKSON STATE UNIVERSITY, JOHANNES KEPLER UNIVERSITY LINZ, KYUNGPOOK NATIONAL UNIVERSITY KYUSHU UNIVERSITY, MICHIGAN STATE UNIVERSITY, MIE UNIVERSITY, THE MOLECULAR SCIENCES SOFTWARE INSTITUTE, MOSCOW STATE UNIVERSITY, N. COPERNICUS UNIVERSITY, NAGOYA UNIVERSITY, NANJING UNIVERSITY, NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, NATIONAL INST. OF STANDARDS AND TECHNOLOGY, NESMEYANOV INSTITUTE OF ORGANOELEMENT COMPOUNDS OF RUSSIAN ACADEMY OF SCIENCES, OSAKA PREFECTURE UNIVERSITY, PENNSYLVANIA STATE UNIVERSITY, TOKYO INSTITUTE OF TECHNOLOGY, UNIVERSITY OF AARHUS, UNIVERSITY OF ALBERTA, UNIVERSITY OF CALIFORNIA AT SANTA BARBARA, UNIVERSITY OF COPENHAGEN, UNIVERSITY OF IOWA, UNIVERSITY OF MEMPHIS, UNIVERSITY OF MINNESOTA, UNIVERSITY OF NEBRASKA, UNIVERSITY OF NEW ENGLAND, UNIVERSITY OF NOTRE DAME, UNIVERSITY OF PISA, UNIVERSITY OF SILESIA, UNIVERSITY OF TOKYO, UNIVERSITY OF ZURICH, WASEDA UNIVERSITY, YALE UNIVERSITY GAMESS SOFTWARE MANAGEMENT TEAM FOR THIS RELEASE: MARK S. GORDON (TEAM LEAD), BRETT BODE (SENIOR ADVISOR), GIUSEPPE BARCA, COLLEEN BERTONI, KRISTOPHER KEIPERT (ADVISOR), SAROM S. LEANG (DEVELOPMENT LEAD), BUU PHAM, JACKSON HAYES (WEBSITE ADMINISTRATOR), PENG XU PARALLEL VERSION RUNNING ON 30 PROCESSORS IN 1 NODES. EXECUTION OF GAMESS BEGUN 22:28:33 25-JUN-2026 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL SCFTYP=MCSCF RUNTYP=ENERGY UNITS=ANGS ISPHER=1 INPUT CARD> MPLEVL=2 $END INPUT CARD> $SYSTEM MWORDS=1000 MEMDDI=8000 $END INPUT CARD> $BASIS GBASIS=CCD $END INPUT CARD> $GUESS GUESS=MOREAD NORB=438 $END INPUT CARD> $MCSCF CISTEP=GUGA FULLNR=.T. MAXIT=120 FORS=.T. FINCI=MOS DIABAT=.T. $END INPUT CARD> $DRT GROUP=C1 FORS=.T. NMCC=97 NDOC=4 NVAL=4 STSYM=A $END INPUT CARD> $GUGDIA NSTATE=8 ITERMX=120 $END INPUT CARD> $GUGDM2 WSTATE(1)=1,1,1,1,1,1,1,1 $END INPUT CARD> $MRMP MRPT=MCQDPT $END INPUT CARD> $MCQDPT KSTATE(1)=1,1,1,1,1,1,1,1 XZERO=.T. EDSHFT=0.04 $END INPUT CARD> $DIABAT SLCTTH=0.05 NMLAP=8 DMOSYM=.F. REFMOS=.T. REFGRP=.T. $END INPUT CARD> INPUT CARD> $DATA INPUT CARD>dae-of-DMT-I.log INPUT CARD>C1 INPUT CARD>C 6.0 -3.4690460000 -2.1502620000 0.1215570000 INPUT CARD>C 6.0 -1.5745460000 -0.5096500000 0.2616190000 INPUT CARD>C 6.0 -1.3584460000 -1.6412030000 1.0665790000 INPUT CARD>C 6.0 1.5489720000 -0.5377360000 -0.2658630000 INPUT CARD>C 6.0 3.4418050000 -2.1826860000 -0.1637810000 INPUT CARD>C 6.0 1.3282240000 -1.6514380000 -1.0928730000 INPUT CARD>C 6.0 0.6844410000 0.6063190000 -0.0531610000 INPUT CARD>C 6.0 -0.6879580000 0.6265230000 0.0856380000 INPUT CARD>C 6.0 1.2321520000 2.0061960000 0.0632550000 INPUT CARD>C 6.0 0.0193780000 2.9019180000 -0.2598430000 INPUT CARD>C 6.0 -1.1865430000 2.0469220000 0.1789100000 INPUT CARD>F 9.0 1.6692430000 2.2568490000 1.3354480000 INPUT CARD>F 9.0 2.2690510000 2.2554110000 -0.7708710000 INPUT CARD>F 9.0 -2.2698700000 2.2816430000 -0.6122530000 INPUT CARD>F 9.0 -1.5452160000 2.3643840000 1.4529600000 INPUT CARD>C 6.0 4.7235650000 -2.9079270000 0.1381900000 INPUT CARD>H 1.0 4.7458800000 -3.8586870000 -0.4178200000 INPUT CARD>H 1.0 5.6052660000 -2.3157450000 -0.1598940000 INPUT CARD>C 6.0 -4.7544480000 -2.8643280000 -0.1924140000 INPUT CARD>H 1.0 -4.8625210000 -3.0540020000 -1.2737130000 INPUT CARD>H 1.0 -5.6327110000 -2.2838510000 0.1373810000 INPUT CARD>H 1.0 -4.7709730000 -3.8350450000 0.3282270000 INPUT CARD>C 6.0 0.1294740000 -1.8386400000 -1.9819740000 INPUT CARD>H 1.0 -0.3005270000 -0.8684920000 -2.2786490000 INPUT CARD>H 1.0 0.4158180000 -2.3871380000 -2.8947340000 INPUT CARD>H 1.0 -0.6673890000 -2.4078240000 -1.4699540000 INPUT CARD>C 6.0 -0.1661690000 -1.8465240000 1.9607170000 INPUT CARD>H 1.0 0.2762980000 -0.8827460000 2.2594040000 INPUT CARD>H 1.0 0.6241280000 -2.4292770000 1.4537280000 INPUT CARD>H 1.0 -0.4659980000 -2.3900310000 2.8721960000 INPUT CARD>H 1.0 4.8191980000 -3.1375890000 1.2129230000 INPUT CARD>F 9.0 0.0685710000 4.0996460000 0.3529690000 INPUT CARD>F 9.0 -0.0342940000 3.0958510000 -1.5993070000 INPUT CARD>S 16.0 -3.1104490000 -0.5971060000 -0.5623300000 1000000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=CCD IGAUSS= 0 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- dae-of-DMT-I.log THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 -6.5555463788 -4.0634059818 0.2297094219 C 6.0 -2.9754604951 -0.9630988496 0.4943882232 C 6.0 -2.5670907091 -3.1014239602 2.0155420543 C 6.0 2.9271326427 -1.0161736937 -0.5024082203 C 6.0 6.5040683532 -4.1246784572 -0.3095012120 C 6.0 2.5099794103 -3.1207653057 -2.0652305094 C 6.0 1.2934059448 1.1457767711 -0.1004597232 C 6.0 -1.3000521111 1.1839567950 0.1618323541 C 6.0 2.3284296552 3.7911607177 0.1195346174 C 6.0 0.0366191102 5.4838298588 -0.4910320698 C 6.0 -2.2422411426 3.8681216982 0.3380908765 F 9.0 3.1544118769 4.2648262057 2.5236307909 F 9.0 4.2878846422 4.2621087797 -1.4567349619 F 9.0 -4.2894323278 4.3116800718 -1.1569904052 F 9.0 -2.9200348318 4.4680378898 2.7456962711 C 6.0 8.9262435352 -5.4951852223 0.2611412342 H 1.0 8.9684127706 -7.2918611024 -0.7895653122 H 1.0 10.5924168283 -4.3761235074 -0.3021558471 C 6.0 -8.9846039429 -5.4127950590 -0.3636097362 H 1.0 -9.1888322995 -5.7712269460 -2.4069685570 H 1.0 -10.6442803580 -4.3158525868 0.2596124459 H 1.0 -9.0158316648 -7.2471842006 0.6202590918 C 6.0 0.2446703825 -3.4745257901 -3.7453877748 H 1.0 -0.5679136819 -1.6412119025 -4.3060222322 H 1.0 0.7857820808 -4.5110367149 -5.4702540673 H 1.0 -1.2611823372 -4.5501275867 -2.7778102746 C 6.0 -0.3140138777 -3.4894243898 3.7052178695 H 1.0 0.5221275110 -1.6681480568 4.2696544556 H 1.0 1.1794309013 -4.5906678783 2.7471475807 H 1.0 -0.8806085308 -4.5165036922 5.4276634230 H 1.0 9.1069637006 -5.9291834721 2.2920921142 F 9.0 0.1295804007 7.7472075867 0.6670146922 F 9.0 -0.0648062630 5.8503100888 -3.0222520002 S 16.0 -5.8778963088 -1.1283667256 -1.0626496147 S 16.0 5.8247024120 -1.2225374408 1.0566591833 C 6.0 -4.6197375331 -4.8333257026 1.8303054438 C 6.0 4.5614092508 -4.8584174843 -1.9192227207 H 1.0 -4.7016987287 -6.6139823755 2.8818869333 H 1.0 4.6385969985 -6.6177259227 -3.0064312143 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 2.5100509 * 2.3678767 * 5.2849635 6.9168151 2 C 2.5100509 * 0.0000000 1.4053725 * 3.1678685 5.3050723 3 C 2.3678767 * 1.4053725 * 0.0000000 3.3832116 4.9849172 4 C 5.2849635 3.1678685 3.3832116 0.0000000 2.5098004 * 5 C 6.9168151 5.3050723 4.9849172 2.5098004 * 0.0000000 6 C 4.9736772 3.4006473 3.4469600 1.4046378 * 2.3691055 * 7 C 4.9880577 2.5391919 * 3.2370604 1.4496613 * 3.9234987 8 C 3.9301750 1.4518597 * 2.5601525 * 2.5461555 * 5.0008807 9 C 6.2754127 3.7744381 4.5849075 2.5846245 * 4.7413969 10 C 6.1513487 3.8014882 4.9292741 3.7644274 6.1298803 11 C 4.7780187 2.5871698 * 3.7973376 3.7896335 6.2792218 12 F 6.8773667 4.3964523 4.9430760 3.2230990 5.0099037 13 F 7.2891796 4.8461155 5.6319231 2.9283471 * 4.6304012 14 F 4.6495464 3.0064006 4.3632432 4.7594578 7.2632356 15 F 5.0848583 3.1113060 4.0285110 4.5771883 6.9397461 16 C 8.2275882 6.7404132 6.2815089 3.9823492 1.5033528 * 17 H 8.4080112 7.1850867 6.6620921 4.6121608 2.1387208 * 18 H 9.0801838 7.4154806 7.1029943 4.4301317 2.1675524 * 19 C 1.5035712 * 3.9827668 3.8228167 6.7194887 8.2245984 20 H 2.1691696 * 4.4319015 4.4442670 6.9609338 8.4233586 21 H 2.1678429 * 4.4307931 4.4210572 7.4018980 9.0800756 22 H 2.1392102 * 4.6130071 4.1235236 7.1531038 8.3917867 23 C 4.1798681 3.1150615 3.3980234 2.5792175 * 3.7941705 24 H 4.1765339 2.8644115 * 3.5926070 2.7534258 * 4.4949773 25 H 4.9240522 4.1772089 4.4041381 3.4081210 4.0812378 26 H 3.2324182 2.7247648 * 2.7384790 * 3.1399555 4.3176672 27 C 3.7925931 2.5802504 * 1.5043816 * 3.1003698 4.2004730 28 H 4.4949514 2.7488123 * 2.1611285 * 2.8488075 * 4.1931020 29 H 4.3135371 3.1528176 2.1683046 * 2.7185027 * 3.2582888 30 H 4.0794364 3.4029140 2.1488275 * 4.1639543 4.9528853 31 H 8.4178906 6.9778940 6.3579771 4.4317515 2.1689548 * 32 F 7.1853765 4.8942607 5.9584364 4.9071226 7.1493660 33 F 6.5023531 4.3399377 5.5946409 4.1818368 6.4812770 34 S 1.7345278 * 1.7451471 * 2.6101719 * 4.6692207 6.7531428 35 S 6.7358452 4.6683609 4.5788929 1.7446154 * 1.7350523 * 36 C 1.3902404 * 2.3348040 * 1.4245738 * 4.6425300 6.0061038 37 C 6.0064918 4.6676742 4.4079198 2.3332493 * 1.3903875 * 38 H 2.1803282 * 3.3723388 2.2228702 * 5.3178492 6.3047824 39 H 6.3126655 5.3497809 5.0064344 3.3708478 2.1798442 * 6 C 7 C 8 C 9 C 10 C 1 C 4.9736772 4.9880577 3.9301750 6.2754127 6.1513487 2 C 3.4006473 2.5391919 * 1.4518597 * 3.7744381 3.8014882 3 C 3.4469600 3.2370604 2.5601525 * 4.5849075 4.9292741 4 C 1.4046378 * 1.4496613 * 2.5461555 * 2.5846245 * 3.7644274 5 C 2.3691055 * 3.9234987 5.0008807 4.7413969 6.1298803 6 C 0.0000000 2.5676690 * 3.2623587 3.8372058 4.8104124 7 C 2.5676690 * 0.0000000 1.3795479 * 1.5077121 * 2.3989166 * 8 C 3.2623587 1.3795479 * 0.0000000 2.3644917 * 2.4077175 * 9 C 3.8372058 1.5077121 * 2.3644917 * 0.0000000 1.5419244 * 10 C 4.8104124 2.3989166 * 2.4077175 * 1.5419244 * 0.0000000 11 C 4.6496615 2.3727147 * 1.5082506 * 2.4218010 * 1.5420012 * 12 F 4.6138643 2.3711430 * 3.1267210 1.3683386 * 2.3839299 * 13 F 4.0314154 2.3969983 * 3.4829278 1.3538958 * 2.3958609 * 14 F 5.3522334 3.4419831 2.3935162 * 3.5771973 2.3978303 * 15 F 5.5556052 3.2141194 2.3716285 * 3.1262360 2.3813003 * 16 C 3.8239536 5.3573373 6.4637203 6.0286138 7.4861275 17 H 4.1240777 6.0468621 7.0637932 6.8537997 8.2504883 18 H 4.4277355 5.7240168 6.9513952 6.1524869 7.6443536 19 C 6.2674418 6.4533941 5.3665347 7.7218359 7.4862243 20 H 6.3502136 6.7569582 5.7289681 8.0335625 7.7674869 21 H 7.0970478 6.9495178 5.7379035 8.0954519 7.6808917 22 H 6.6323351 7.0450488 6.0527225 8.3802038 8.2873373 23 C 1.5041764 * 3.1632471 3.3196751 4.4923963 5.0448733 24 H 2.1614576 * 2.8457031 * 2.8240088 * 4.0121628 4.2888120 25 H 2.1495214 * 4.1361190 4.3798506 5.3588696 5.9223246 26 H 2.1672058 * 3.5944130 3.4099195 5.0440617 5.4890234 27 C 3.4052431 3.2856781 3.1470854 4.5165380 5.2452851 28 H 3.5965535 2.7806208 * 2.8165477 * 3.7526941 4.5537122 29 H 2.7542624 * 3.3895715 3.5959913 4.6879131 5.6323786 30 H 4.4143544 4.3427338 4.1126354 5.4864082 6.1684668 31 H 4.4398468 5.7197929 6.7652108 6.3755125 7.8538498 32 F 6.0623553 3.5703741 3.5646017 2.4125480 * 1.3462952 * 33 F 4.9648448 3.0174355 3.0600485 2.3569781 * 1.3544942 * 34 S 4.5929195 4.0135614 2.7902676 * 5.1016391 4.7043049 35 S 2.6105582 * 2.7740441 * 4.0075895 3.2723225 4.7588489 36 C 4.3937943 4.5657536 3.7422898 5.9302222 6.1145501 37 C 1.4247667 * 3.7432733 4.5888488 4.8487750 6.0213659 38 H 4.9834012 5.4237321 4.7265261 6.8039992 7.1033112 39 H 2.2228975 * 4.7303517 5.4526240 5.8796678 6.9793862 11 C 12 F 13 F 14 F 15 F 1 C 4.7780187 6.8773667 7.2891796 4.6495464 5.0848583 2 C 2.5871698 * 4.3964523 4.8461155 3.0064006 3.1113060 3 C 3.7973376 4.9430760 5.6319231 4.3632432 4.0285110 4 C 3.7896335 3.2230990 2.9283471 * 4.7594578 4.5771883 5 C 6.2792218 5.0099037 4.6304012 7.2632356 6.9397461 6 C 4.6496615 4.6138643 4.0314154 5.3522334 5.5556052 7 C 2.3727147 * 2.3711430 * 2.3969983 * 3.4419831 3.2141194 8 C 1.5082506 * 3.1267210 3.4829278 2.3935162 * 2.3716285 * 9 C 2.4218010 * 1.3683386 * 1.3538958 * 3.5771973 3.1262360 10 C 1.5420012 * 2.3839299 * 2.3958609 * 2.3978303 * 2.3813003 * 11 C 0.0000000 3.0882298 3.5898024 1.3618481 * 1.3611142 * 12 F 3.0882298 0.0000000 2.1900574 * 4.3944016 3.2184033 13 F 3.5898024 2.1900574 * 0.0000000 4.5417675 4.4165521 14 F 1.3618481 * 4.3944016 4.5417675 0.0000000 2.1902224 * 15 F 1.3611142 * 3.2184033 4.4165521 2.1902224 * 0.0000000 16 C 7.7124291 6.1185963 5.7888764 8.7408772 8.2959929 17 H 8.3920169 7.0667832 6.6061730 9.3253528 9.0445740 18 H 8.0793763 6.2158620 5.6920199 9.1300806 8.6967982 19 C 6.0817928 8.3561129 8.7106761 5.7297827 6.3518387 20 H 6.4530887 8.8134443 8.9051690 5.9689594 6.9136217 21 H 6.2069098 8.6816964 9.1579290 5.7196491 6.3280686 22 H 6.8897003 8.9219980 9.3735590 6.6748701 7.0783792 23 C 4.6366920 5.4908294 4.7755433 4.9608184 5.6805606 24 H 3.9146212 5.1681184 4.3168154 4.0716751 5.0917231 25 H 5.6281201 6.4056326 5.4312547 5.8497996 6.7323888 26 H 4.7783925 5.9236225 5.5549219 5.0293834 5.6646249 27 C 4.4016952 4.5384324 5.4970665 5.2997637 4.4599702 28 H 3.8796023 3.5568311 4.7960046 4.9742078 3.8094774 29 H 4.9940012 4.8027109 5.4406722 5.9022258 5.2616765 30 H 5.2401838 5.3398822 6.5063478 6.1008095 5.0777361 31 H 8.0010788 6.2479749 6.2867430 9.1079212 8.4163585 32 F 2.4123191 * 2.6312196 * 3.0832339 3.1153001 2.6125510 * 33 F 2.3643150 * 3.4955328 2.5880579 * 2.5758514 * 3.4834269 34 S 3.3528697 5.8815029 6.0925662 2.9993768 * 3.9091906 35 S 5.0620646 3.3213458 3.2945397 6.2124492 5.5929285 36 C 4.8382656 6.3433867 6.9577712 5.0939782 5.0269692 37 C 5.9761336 5.4212179 4.8347433 6.7562711 6.7915575 38 H 5.8543923 7.1035083 7.8118752 6.1678689 5.9400953 39 H 6.8688096 6.5072522 5.8184323 7.5318498 7.7251550 16 C 17 H 18 H 19 C 20 H 1 C 8.2275882 8.4080112 9.0801838 1.5035712 * 2.1691696 * 2 C 6.7404132 7.1850867 7.4154806 3.9827668 4.4319015 3 C 6.2815089 6.6620921 7.1029943 3.8228167 4.4442670 4 C 3.9823492 4.6121608 4.4301317 6.7194887 6.9609338 5 C 1.5033528 * 2.1387208 * 2.1675524 * 8.2245984 8.4233586 6 C 3.8239536 4.1240777 4.4277355 6.2674418 6.3502136 7 C 5.3573373 6.0468621 5.7240168 6.4533941 6.7569582 8 C 6.4637203 7.0637932 6.9513952 5.3665347 5.7289681 9 C 6.0286138 6.8537997 6.1524869 7.7218359 8.0335625 10 C 7.4861275 8.2504883 7.6443536 7.4862243 7.7674869 11 C 7.7124291 8.3920169 8.0793763 6.0817928 6.4530887 12 F 6.1185963 7.0667832 6.2158620 8.3561129 8.8134443 13 F 5.7888764 6.6061730 5.6920199 8.7106761 8.9051690 14 F 8.7408772 9.3253528 9.1300806 5.7297827 5.9689594 15 F 8.2959929 9.0445740 8.6967982 6.3518387 6.9136217 16 C 0.0000000 1.1016305 * 1.1031456 * 9.4838774 9.6906064 17 H 1.1016305 * 0.0000000 1.7848642 * 9.5548830 9.6799504 18 H 1.1031456 * 1.7848642 * 0.0000000 10.3742795 10.5527333 19 C 9.4838774 9.5548830 10.3742795 0.0000000 1.1031154 * 20 H 9.6906064 9.6799504 10.5527333 1.1031154 * 0.0000000 21 H 10.3750626 10.5120649 11.2419534 1.1032063 * 1.7825576 * 22 H 9.5415886 9.5460796 10.4982318 1.1016495 * 1.7845506 * 23 C 5.1714739 5.2762081 5.7906738 5.3016276 5.1864007 24 H 5.9364894 6.1538747 6.4391036 5.3078386 5.1573384 25 H 5.2940092 5.2009611 5.8664144 5.8533661 5.5617694 26 H 5.6478859 5.7022338 6.4086611 4.3063390 4.2491398 27 C 5.3251929 5.8167399 6.1665729 5.1695457 5.8288303 28 H 5.3272029 6.0000764 6.0253123 5.9368749 6.6033877 29 H 4.3318737 4.7470775 5.2372131 5.6416427 6.1589393 30 H 5.8885116 6.3359946 6.7867028 5.2922203 6.0793777 31 H 1.1031506 * 1.7845673 * 1.7826825 * 9.6801003 9.9963007 32 F 8.4155320 9.2631744 8.4897151 8.4885740 8.8394820 33 F 7.8550282 8.5212425 7.9474473 7.7319425 7.8255019 34 S 8.1977068 8.5076847 8.8926578 2.8248657 * 3.1003484 35 S 2.8254262 * 3.7466403 3.1092297 8.1790156 8.5013856 36 C 7.2246540 7.4376413 8.1322348 2.6032674 * 3.3346891 37 C 2.6038123 * 2.7302394 * 3.3140426 7.2213161 7.2968968 38 H 7.3675618 7.4988548 8.3512169 2.9138105 * 3.6973019 39 H 2.9138904 * 2.5986998 * 3.6580603 7.3711175 7.3377198 21 H 22 H 23 C 24 H 25 H 1 C 2.1678429 * 2.1392102 * 4.1798681 4.1765339 4.9240522 2 C 4.4307931 4.6130071 3.1150615 2.8644115 * 4.1772089 3 C 4.4210572 4.1235236 3.3980234 3.5926070 4.4041381 4 C 7.4018980 7.1531038 2.5792175 * 2.7534258 * 3.4081210 5 C 9.0800756 8.3917867 3.7941705 4.4949773 4.0812378 6 C 7.0970478 6.6323351 1.5041764 * 2.1614576 * 2.1495214 * 7 C 6.9495178 7.0450488 3.1632471 2.8457031 * 4.1361190 8 C 5.7379035 6.0527225 3.3196751 2.8240088 * 4.3798506 9 C 8.0954519 8.3802038 4.4923963 4.0121628 5.3588696 10 C 7.6808917 8.2873373 5.0448733 4.2888120 5.9223246 11 C 6.2069098 6.8897003 4.6366920 3.9146212 5.6281201 12 F 8.6816964 8.9219980 5.4908294 5.1681184 6.4056326 13 F 9.1579290 9.3735590 4.7755433 4.3168154 5.4312547 14 F 5.7196491 6.6748701 4.9608184 4.0716751 5.8497996 15 F 6.3280686 7.0783792 5.6805606 5.0917231 6.7323888 16 C 10.3750626 9.5415886 5.1714739 5.9364894 5.2940092 17 H 10.5120649 9.5460796 5.2762081 6.1538747 5.2009611 18 H 11.2419534 10.4982318 5.7906738 6.4391036 5.8664144 19 C 1.1032063 * 1.1016495 * 5.3016276 5.3078386 5.8533661 20 H 1.7825576 * 1.7845506 * 5.1864007 5.1573384 5.5617694 21 H 0.0000000 1.7847177 * 6.1557010 6.0226762 6.7667638 22 H 1.7847177 * 0.0000000 5.7738239 5.9649918 6.2758835 23 C 6.1557010 5.7738239 0.0000000 1.1018639 * 1.1027120 * 24 H 6.0226762 5.9649918 1.1018639 * 0.0000000 1.7885739 * 25 H 6.7667638 6.2758835 1.1027120 * 1.7885739 * 0.0000000 26 H 5.2204710 4.7021076 1.1050455 * 1.7771095 * 1.7899060 * 27 C 5.7791773 5.2747947 3.9537677 4.3527948 4.9199976 28 H 6.4329203 6.1579590 4.3502388 4.5745880 5.3710148 29 H 6.3954634 5.6877105 3.5210201 4.1499006 4.3536525 30 H 5.8468291 5.2050604 4.9215430 5.3734222 5.8339600 31 H 10.5417295 9.6561127 5.8213526 6.5993530 6.0684247 32 F 8.5615494 9.2941444 6.3811369 5.6341851 7.2626801 33 F 7.9561015 8.6132941 4.9520153 4.0309305 5.6518935 34 S 3.1139219 3.7462889 3.7488527 3.3037952 4.5911744 35 S 8.8774318 8.4788706 4.0739041 4.4210592 4.6976380 36 C 3.3059804 2.7300915 * 3.9810577 4.2420541 4.8100344 37 C 8.1337607 7.4178617 2.5861705 * 3.4440121 2.7489654 * 38 H 3.6460274 2.5993135 * 4.6808569 5.1164261 5.4041690 39 H 8.3591918 7.4835565 2.8854651 * 3.8728538 2.6644873 * 26 H 27 C 28 H 29 H 30 H 1 C 3.2324182 3.7925931 4.4949514 4.3135371 4.0794364 2 C 2.7247648 * 2.5802504 * 2.7488123 * 3.1528176 3.4029140 3 C 2.7384790 * 1.5043816 * 2.1611285 * 2.1683046 * 2.1488275 * 4 C 3.1399555 3.1003698 2.8488075 * 2.7185027 * 4.1639543 5 C 4.3176672 4.2004730 4.1931020 3.2582888 4.9528853 6 C 2.1672058 * 3.4052431 3.5965535 2.7542624 * 4.4143544 7 C 3.5944130 3.2856781 2.7806208 * 3.3895715 4.3427338 8 C 3.4099195 3.1470854 2.8165477 * 3.5959913 4.1126354 9 C 5.0440617 4.5165380 3.7526941 4.6879131 5.4864082 10 C 5.4890234 5.2452851 4.5537122 5.6323786 6.1684668 11 C 4.7783925 4.4016952 3.8796023 4.9940012 5.2401838 12 F 5.9236225 4.5384324 3.5568311 4.8027109 5.3398822 13 F 5.5549219 5.4970665 4.7960046 5.4406722 6.5063478 14 F 5.0293834 5.2997637 4.9742078 5.9022258 6.1008095 15 F 5.6646249 4.4599702 3.8094774 5.2616765 5.0777361 16 C 5.6478859 5.3251929 5.3272029 4.3318737 5.8885116 17 H 5.7022338 5.8167399 6.0000764 4.7470775 6.3359946 18 H 6.4086611 6.1665729 6.0253123 5.2372131 6.7867028 19 C 4.3063390 5.1695457 5.9368749 5.6416427 5.2922203 20 H 4.2491398 5.8288303 6.6033877 6.1589393 6.0793777 21 H 5.2204710 5.7791773 6.4329203 6.3954634 5.8468291 22 H 4.7021076 5.2747947 6.1579590 5.6877105 5.2050604 23 C 1.1050455 * 3.9537677 4.3502388 3.5210201 4.9215430 24 H 1.7771095 * 4.3527948 4.5745880 4.1499006 5.3734222 25 H 1.7899060 * 4.9199976 5.3710148 4.3536525 5.8339600 26 H 0.0000000 3.5122333 4.1381782 3.1963093 4.3468542 27 C 3.5122333 0.0000000 1.1017527 * 1.1050829 * 1.1027653 * 28 H 4.1381782 1.1017527 * 0.0000000 1.7781613 * 1.7884142 * 29 H 3.1963093 1.1050829 * 1.7781613 * 0.0000000 1.7894039 * 30 H 4.3468542 1.1027653 * 1.7884142 * 1.7894039 * 0.0000000 31 H 6.1508555 5.2038379 5.1785500 4.2612563 5.5897519 32 F 6.7979299 6.1641621 5.3387147 6.6443321 6.9819894 33 F 5.5414781 6.0924734 5.5511577 6.3467773 7.0905295 34 S 3.1734875 4.0737693 4.4174459 4.6225973 4.6908070 35 S 4.6128285 3.7357619 3.2893893 3.1653736 4.5802755 36 C 3.0211723 2.5848900 * 3.4460593 3.1095563 2.7508284 * 37 C 3.1187710 4.0049393 4.2596572 3.0529666 4.8415872 38 H 3.6711640 2.8835312 * 3.8769425 3.2919607 2.6712250 * 39 H 3.3104098 4.7141603 5.1410616 3.7109802 5.4484886 31 H 32 F 33 F 34 S 35 S 1 C 8.4178906 7.1853765 6.5023531 1.7345278 * 6.7358452 2 C 6.9778940 4.8942607 4.3399377 1.7451471 * 4.6683609 3 C 6.3579771 5.9584364 5.5946409 2.6101719 * 4.5788929 4 C 4.4317515 4.9071226 4.1818368 4.6692207 1.7446154 * 5 C 2.1689548 * 7.1493660 6.4812770 6.7531428 1.7350523 * 6 C 4.4398468 6.0623553 4.9648448 4.5929195 2.6105582 * 7 C 5.7197929 3.5703741 3.0174355 4.0135614 2.7740441 * 8 C 6.7652108 3.5646017 3.0600485 2.7902676 * 4.0075895 9 C 6.3755125 2.4125480 * 2.3569781 * 5.1016391 3.2723225 10 C 7.8538498 1.3462952 * 1.3544942 * 4.7043049 4.7588489 11 C 8.0010788 2.4123191 * 2.3643150 * 3.3528697 5.0620646 12 F 6.2479749 2.6312196 * 3.4955328 5.8815029 3.3213458 13 F 6.2867430 3.0832339 2.5880579 * 6.0925662 3.2945397 14 F 9.1079212 3.1153001 2.5758514 * 2.9993768 * 6.2124492 15 F 8.4163585 2.6125510 * 3.4834269 3.9091906 5.5929285 16 C 1.1031506 * 8.4155320 7.8550282 8.1977068 2.8254262 * 17 H 1.7845673 * 9.2631744 8.5212425 8.5076847 3.7466403 18 H 1.7826825 * 8.4897151 7.9474473 8.8926578 3.1092297 19 C 9.6801003 8.4885740 7.7319425 2.8248657 * 8.1790156 20 H 9.9963007 8.8394820 7.8255019 3.1003484 8.5013856 21 H 10.5417295 8.5615494 7.9561015 3.1139219 8.8774318 22 H 9.6561127 9.2941444 8.6132941 3.7462889 8.4788706 23 C 5.8213526 6.3811369 4.9520153 3.7488527 4.0739041 24 H 6.5993530 5.6341851 4.0309305 3.3037952 4.4210592 25 H 6.0684247 7.2626801 5.6518935 4.5911744 4.6976380 26 H 6.1508555 6.7979299 5.5414781 3.1734875 4.6128285 27 C 5.2038379 6.1641621 6.0924734 4.0737693 3.7357619 28 H 5.1785500 5.3387147 5.5511577 4.4174459 3.2893893 29 H 4.2612563 6.6443321 6.3467773 4.6225973 3.1653736 30 H 5.5897519 6.9819894 7.0905295 4.6908070 4.5802755 31 H 0.0000000 8.6997441 8.3857496 8.5138052 3.1060519 32 F 8.6997441 0.0000000 2.1976276 * 5.7448603 5.6262906 33 F 8.3857496 2.1976276 * 0.0000000 4.9169078 5.3273460 34 S 8.5138052 5.7448603 4.9169078 0.0000000 6.2936765 35 S 3.1060519 5.6262906 5.3273460 6.2936765 0.0000000 36 C 7.2910655 7.1425028 6.6608006 2.5750264 * 5.8622390 37 C 3.3276699 7.2020910 6.2005347 5.8837775 2.5746203 * 38 H 7.3228642 8.1033383 7.6998147 3.6291988 6.3325573 39 H 3.6858531 8.2009969 7.0516552 6.3613177 3.6287675 36 C 37 C 38 H 39 H 1 C 1.3902404 * 6.0064918 2.1803282 * 6.3126655 2 C 2.3348040 * 4.6676742 3.3723388 5.3497809 3 C 1.4245738 * 4.4079198 2.2228702 * 5.0064344 4 C 4.6425300 2.3332493 * 5.3178492 3.3708478 5 C 6.0061038 1.3903875 * 6.3047824 2.1798442 * 6 C 4.3937943 1.4247667 * 4.9834012 2.2228975 * 7 C 4.5657536 3.7432733 5.4237321 4.7303517 8 C 3.7422898 4.5888488 4.7265261 5.4526240 9 C 5.9302222 4.8487750 6.8039992 5.8796678 10 C 6.1145501 6.0213659 7.1033112 6.9793862 11 C 4.8382656 5.9761336 5.8543923 6.8688096 12 F 6.3433867 5.4212179 7.1035083 6.5072522 13 F 6.9577712 4.8347433 7.8118752 5.8184323 14 F 5.0939782 6.7562711 6.1678689 7.5318498 15 F 5.0269692 6.7915575 5.9400953 7.7251550 16 C 7.2246540 2.6038123 * 7.3675618 2.9138904 * 17 H 7.4376413 2.7302394 * 7.4988548 2.5986998 * 18 H 8.1322348 3.3140426 8.3512169 3.6580603 19 C 2.6032674 * 7.2213161 2.9138105 * 7.3711175 20 H 3.3346891 7.2968968 3.6973019 7.3377198 21 H 3.3059804 8.1337607 3.6460274 8.3591918 22 H 2.7300915 * 7.4178617 2.5993135 * 7.4835565 23 C 3.9810577 2.5861705 * 4.6808569 2.8854651 * 24 H 4.2420541 3.4440121 5.1164261 3.8728538 25 H 4.8100344 2.7489654 * 5.4041690 2.6644873 * 26 H 3.0211723 3.1187710 3.6711640 3.3104098 27 C 2.5848900 * 4.0049393 2.8835312 * 4.7141603 28 H 3.4460593 4.2596572 3.8769425 5.1410616 29 H 3.1095563 3.0529666 3.2919607 3.7109802 30 H 2.7508284 * 4.8415872 2.6712250 * 5.4484886 31 H 7.2910655 3.3276699 7.3228642 3.6858531 32 F 7.1425028 7.2020910 8.1033383 8.2009969 33 F 6.6608006 6.2005347 7.6998147 7.0516552 34 S 2.5750264 * 5.8837775 3.6291988 6.3613177 35 S 5.8622390 2.5746203 * 6.3325573 3.6287675 36 C 0.0000000 5.2480151 1.0951897 * 5.6076527 37 C 5.2480151 0.0000000 5.5987311 1.0951727 * 38 H 1.0951897 * 5.5987311 0.0000000 5.8428796 39 H 5.6076527 1.0951727 * 5.8428796 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 6665.0000000 0.000691583963 1 S 2 1000.0000000 0.005325796153 1 S 3 228.0000000 0.027060721042 1 S 4 64.7100000 0.101656846141 1 S 5 21.0600000 0.274574823617 1 S 6 7.4950000 0.448294318924 1 S 7 2.7970000 0.284902610715 1 S 8 0.5215000 0.015194859206 2 S 9 6665.0000000 -0.000293269653 2 S 10 1000.0000000 -0.002318035474 2 S 11 228.0000000 -0.011499786039 2 S 12 64.7100000 -0.046826727010 2 S 13 21.0600000 -0.128466168750 2 S 14 7.4950000 -0.301266272463 2 S 15 2.7970000 -0.255630702330 2 S 16 0.5215000 1.093793361012 3 S 17 0.1596000 1.000000000000 4 P 18 9.4390000 0.056979251590 4 P 19 2.0020000 0.313207211501 4 P 20 0.5456000 0.760376741738 5 P 21 0.1517000 1.000000000000 6 D 22 0.5500000 1.000000000000 C 7 S 23 6665.0000000 0.000691583963 7 S 24 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1.000000000000 167 P 557 399.7000000 0.004475383311 167 P 558 94.1900000 0.034170596222 167 P 559 29.7500000 0.144249139765 167 P 560 10.7700000 0.353925889351 167 P 561 4.1190000 0.459082262247 167 P 562 1.6250000 0.206381769235 167 P 563 0.4726000 0.010214039088 168 P 564 399.7000000 -0.002016423974 168 P 565 94.1900000 -0.015015317230 168 P 566 29.7500000 -0.067800870671 168 P 567 10.7700000 -0.162114756607 168 P 568 4.1190000 -0.256702006572 168 P 569 1.6250000 0.052366557152 168 P 570 0.4726000 0.974072705222 169 P 571 0.1407000 1.000000000000 170 D 572 0.4810000 1.000000000000 171 D 573 2.9940000 1.000000000000 S 172 S 574 110800.0000000 0.000247631104 172 S 575 16610.0000000 0.001920229785 172 S 576 3781.0000000 0.009961763253 172 S 577 1071.0000000 0.040296865935 172 S 578 349.8000000 0.128601976468 172 S 579 126.3000000 0.303475224866 172 S 580 49.2600000 0.421425368939 172 S 581 20.1600000 0.230777368755 172 S 582 5.7200000 0.017896818396 172 S 583 2.1820000 -0.002975113187 172 S 584 0.4327000 0.000849508633 173 S 585 110800.0000000 -0.000068497729 173 S 586 16610.0000000 -0.000526097502 173 S 587 3781.0000000 -0.002788317458 173 S 588 1071.0000000 -0.011231294983 173 S 589 349.8000000 -0.038766716261 173 S 590 126.3000000 -0.099203906674 173 S 591 49.2600000 -0.199140607714 173 S 592 20.1600000 -0.122989813596 173 S 593 5.7200000 0.511653975344 173 S 594 2.1820000 0.605298116328 173 S 595 0.4327000 0.039556239878 174 S 596 110800.0000000 0.000036677084 174 S 597 16610.0000000 0.000282770430 174 S 598 3781.0000000 0.001491393257 174 S 599 1071.0000000 0.006060874455 174 S 600 349.8000000 0.020812550676 174 S 601 126.3000000 0.054604688378 174 S 602 49.2600000 0.110513949520 174 S 603 20.1600000 0.076135021216 174 S 604 5.7200000 -0.382241109253 174 S 605 2.1820000 -0.723841672563 174 S 606 0.4327000 1.165916999623 175 S 607 0.1570000 1.000000000000 176 P 608 399.7000000 0.004475383311 176 P 609 94.1900000 0.034170596222 176 P 610 29.7500000 0.144249139765 176 P 611 10.7700000 0.353925889351 176 P 612 4.1190000 0.459082262247 176 P 613 1.6250000 0.206381769235 176 P 614 0.4726000 0.010214039088 177 P 615 399.7000000 -0.002016423974 177 P 616 94.1900000 -0.015015317230 177 P 617 29.7500000 -0.067800870671 177 P 618 10.7700000 -0.162114756607 177 P 619 4.1190000 -0.256702006572 177 P 620 1.6250000 0.052366557152 177 P 621 0.4726000 0.974072705222 178 P 622 0.1407000 1.000000000000 179 D 623 0.4810000 1.000000000000 180 D 624 2.9940000 1.000000000000 C 181 S 625 6665.0000000 0.000691583963 181 S 626 1000.0000000 0.005325796153 181 S 627 228.0000000 0.027060721042 181 S 628 64.7100000 0.101656846141 181 S 629 21.0600000 0.274574823617 181 S 630 7.4950000 0.448294318924 181 S 631 2.7970000 0.284902610715 181 S 632 0.5215000 0.015194859206 182 S 633 6665.0000000 -0.000293269653 182 S 634 1000.0000000 -0.002318035474 182 S 635 228.0000000 -0.011499786039 182 S 636 64.7100000 -0.046826727010 182 S 637 21.0600000 -0.128466168750 182 S 638 7.4950000 -0.301266272463 182 S 639 2.7970000 -0.255630702330 182 S 640 0.5215000 1.093793361012 183 S 641 0.1596000 1.000000000000 184 P 642 9.4390000 0.056979251590 184 P 643 2.0020000 0.313207211501 184 P 644 0.5456000 0.760376741738 185 P 645 0.1517000 1.000000000000 186 D 646 0.5500000 1.000000000000 C 187 S 647 6665.0000000 0.000691583963 187 S 648 1000.0000000 0.005325796153 187 S 649 228.0000000 0.027060721042 187 S 650 64.7100000 0.101656846141 187 S 651 21.0600000 0.274574823617 187 S 652 7.4950000 0.448294318924 187 S 653 2.7970000 0.284902610715 187 S 654 0.5215000 0.015194859206 188 S 655 6665.0000000 -0.000293269653 188 S 656 1000.0000000 -0.002318035474 188 S 657 228.0000000 -0.011499786039 188 S 658 64.7100000 -0.046826727010 188 S 659 21.0600000 -0.128466168750 188 S 660 7.4950000 -0.301266272463 188 S 661 2.7970000 -0.255630702330 188 S 662 0.5215000 1.093793361012 189 S 663 0.1596000 1.000000000000 190 P 664 9.4390000 0.056979251590 190 P 665 2.0020000 0.313207211501 190 P 666 0.5456000 0.760376741738 191 P 667 0.1517000 1.000000000000 192 D 668 0.5500000 1.000000000000 H 193 S 669 13.0100000 0.033498726390 193 S 670 1.9620000 0.234800801174 193 S 671 0.4446000 0.813682957883 194 S 672 0.1220000 1.000000000000 195 P 673 0.7270000 1.000000000000 H 196 S 674 13.0100000 0.033498726390 196 S 675 1.9620000 0.234800801174 196 S 676 0.4446000 0.813682957883 197 S 677 0.1220000 1.000000000000 198 P 678 0.7270000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 198 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 465 NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. NUMBER OF ELECTRONS = 202 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 101 NUMBER OF OCCUPIED ORBITALS (BETA ) = 101 TOTAL NUMBER OF ATOMS = 39 THE NUCLEAR REPULSION ENERGY IS 2820.8604245941 $CONTRL OPTIONS --------------- SCFTYP=MCSCF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 2 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= 1 NOSYM = 0 MAXIT = 30 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= 1000000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 8000 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 30 PROCESSORS IS 266666666 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1266666666 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. PARALL= T BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 mem10= 0 mem22= 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 ---------------------- TARGET OFFLOAD OPTIONS ---------------------- RHF = F CPHF = F MAKEFP = F ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTTRF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP INTEGRAL TRANSFORMATION OPTION -DIRTRF- FORCED TRUE, DUE TO THE CHOICE OF -FULLNR- IN A PARALLEL JOB. ---------------------- MCSCF INPUT PARAMETERS ---------------------- CONVERGER SELECTION: FOCAS = F SOSCF = F FULLNR = T QUD = F JACOBI = F SECULAR EQUATION METHOD CISTEP = GUGA --- GENERAL INPUT OPTIONS: MAXIT = 120 MICIT = 1 ACURCY= 1.000E-06 DAMP = 0.000 CANONC= T ENGTOL= 1.000E-10 EKT = F NPUNCH= 2 NWORD = 0 REGENERATE CI AFTER CONVERGENCE = MOS DIABATIZATION AFTER CONVERGENCE = T --- INPUT FOR FULLNR CONVERGER: METHOD=DM2 FORS = T DROPC = T LINSER= F FCORE = F NORB = 465 ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ MULTIREFERENCE PERTURBATION THEORY CONTROL ------------------------------------------ MRPT=MCQDPT READ CONVERGED MCSCF VECTORS= F ---------------------------- MRMP/MCQDPT INPUT PARAMETERS ---------------------------- # OF ELECTRONS = 202 SPIN MULTIPLICITY = 1 SPATIAL STATE SYMMETRY = 1 # OF STATES = 8 (DIMENSION OF EFFECTIVE HAMILTONIAN) # OF FROZEN CORE ORBITALS = 33 # OF DOUBLY OCCUPIED ORBITALS = 64 # OF ACTIVE ORBITALS = 8 # OF EXTERNAL ORBITALS = 360 # OF FROZEN VIRTUAL ORBITALS = 0 IFORB IROT ISELCT LENGTH MAXCSF MAXERI 0 0 0 4096 2048 4096 MAXROW MDI MXBASE MXTRFR NSOLUT NSTCI NSTOP 200 50 50 80 8 8 100 GENZRO THRCON THRENE THRERI THRGEN THRWGT REFWGT 1.000D-12 1.000D-06-1.000D+00 1.000D-12 1.000D-08 1.000D-06 F NOSYM PARAIO DOORD0 DELSCR 0 T T F INTRUDER STATE FREE TECHNIQUE WILL BE USED, WITH PARAMETERS: 0.040000 (SPIN-FREE) AND 0.000000 (SPIN-ORBIT) (A.U.) NOTE: MCQDPT RUNS CANNOT BE AO INTEGRAL DIRECT. AN AO INTEGRAL FILE WILL STILL BE GENERATED, BEFORE THE MCQDPT CALCULATION IS STARTED. THE WEIGHTS OF THE CAS STATES IN THE DENSITY MATRIX AVERAGING ARE 1= 0.125000 2= 0.125000 3= 0.125000 4= 0.125000 5= 0.125000 6= 0.125000 7= 0.125000 8= 0.125000 ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 438 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 438 ..... DONE SETTING UP THE RUN ..... CPU 0: STEP CPU TIME= 0.79 TOTAL CPU TIME= 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 97.81% ******************** 1 ELECTRON INTEGRALS ******************** TIME TO DO DIPOLE INTEGRALS= 0.06 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.13 TOTAL CPU TIME= 0.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 98.01% ------------- GUESS OPTIONS ------------- GUESS =MOREAD NORB = 438 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 MOREAD ROUTINE. STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX NUMBER OF CARTESIAN ATOMIC ORBITALS= 465 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 27 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 TOTAL NUMBER OF MOS IN VARIATION SPACE= 438 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 105 ORBITALS ARE OCCUPIED ( 33 CORE ORBITALS). 1=A 2=A 3=A 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A 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 77=A 78=A 79=A 80=A 81=A 82=A 83=A 84=A 85=A 86=A 87=A 88=A 89=A 90=A 91=A 92=A 93=A 94=A 95=A 96=A 97=A 98=A 99=A 100=A 101=A 102=A 103=A 104=A 105=A 106=A 107=A 108=A 109=A 110=A 111=A 112=A 113=A 114=A 115=A 116=A 117=A 118=A 119=A 120=A 121=A 122=A 123=A 124=A 125=A 126=A 127=A 128=A 129=A 130=A 131=A 132=A 133=A 134=A 135=A 136=A 137=A 138=A 139=A 140=A 141=A 142=A 143=A 144=A 145=A 146=A 147=A 148=A 149=A 150=A 151=A 152=A 153=A 154=A 155=A 156=A 157=A 158=A 159=A 160=A 161=A 162=A 163=A 164=A 165=A 166=A 167=A 168=A 169=A 170=A 171=A 172=A 173=A 174=A 175=A 176=A 177=A 178=A 179=A 180=A 181=A 182=A 183=A 184=A 185=A 186=A 187=A 188=A 189=A 190=A 191=A 192=A 193=A 194=A 195=A 196=A 197=A 198=A 199=A 200=A 201=A 202=A 203=A 204=A 205=A 206=A 207=A 208=A 209=A 210=A 211=A 212=A 213=A 214=A 215=A 216=A 217=A 218=A 219=A 220=A 221=A 222=A 223=A 224=A 225=A 226=A 227=A 228=A 229=A 230=A 231=A 232=A 233=A 234=A 235=A 236=A 237=A 238=A 239=A 240=A 241=A 242=A 243=A 244=A 245=A 246=A 247=A 248=A 249=A 250=A 251=A 252=A 253=A 254=A 255=A 256=A 257=A 258=A 259=A 260=A 261=A 262=A 263=A 264=A 265=A 266=A 267=A 268=A 269=A 270=A 271=A 272=A 273=A 274=A 275=A 276=A 277=A 278=A 279=A 280=A 281=A 282=A 283=A 284=A 285=A 286=A 287=A 288=A 289=A 290=A 291=A 292=A 293=A 294=A 295=A 296=A 297=A 298=A 299=A 300=A 301=A 302=A 303=A 304=A 305=A 306=A 307=A 308=A 309=A 310=A 311=A 312=A 313=A 314=A 315=A 316=A 317=A 318=A 319=A 320=A 321=A 322=A 323=A 324=A 325=A 326=A 327=A 328=A 329=A 330=A 331=A 332=A 333=A 334=A 335=A 336=A 337=A 338=A 339=A 340=A 341=A 342=A 343=A 344=A 345=A 346=A 347=A 348=A 349=A 350=A 351=A 352=A 353=A 354=A 355=A 356=A 357=A 358=A 359=A 360=A 361=A 362=A 363=A 364=A 365=A 366=A 367=A 368=A 369=A 370=A 371=A 372=A 373=A 374=A 375=A 376=A 377=A 378=A 379=A 380=A 381=A 382=A 383=A 384=A 385=A 386=A 387=A 388=A 389=A 390=A 391=A 392=A 393=A 394=A 395=A 396=A 397=A 398=A 399=A 400=A 401=A 402=A 403=A 404=A 405=A 406=A 407=A 408=A 409=A 410=A 411=A 412=A 413=A 414=A 415=A 416=A 417=A 418=A 419=A 420=A 421=A 422=A 423=A 424=A 425=A 426=A 427=A 428=A 429=A 430=A 431=A 432=A 433=A 434=A 435=A 436=A 437=A 438=A ...... END OF INITIAL ORBITAL SELECTION ...... CPU 0: STEP CPU TIME= 0.20 TOTAL CPU TIME= 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 98.29% ---------------------- 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). DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 98.26% ----------------- MCSCF CALCULATION ----------------- ----- NUCLEAR ENERGY ----- = 2820.8604245941 ----------------------- ---------------------------- GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE ----------------------- ---------------------------- GROUP=C1 NPRT= 0 FORS= T INTACT= F FOCI= F MXNINT= 50000 SOCI= F MXNEME= 10000 IEXCIT= 0 -CORE- -INTERNAL- -EXTERNAL- NFZC= 0 NDOC= 4 NEXT= 0 NMCC= 97 NAOS= 0 NFZV= 0 NBOS= 0 NALP= 0 NVAL= 4 THE MAXIMUM ELECTRON EXCITATION WILL BE 8 SYMMETRIES FOR THE 97 CORE, 8 ACTIVE, 0 EXTERNAL MO-S ARE CORE= A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A ACTIVE= A A A A A A A A DOC DOC DOC DOC VAL VAL VAL VAL MOLECULAR CHARGE = 0 NUMBER OF ALPHA ELECTRONS = 101 NUMBER OF BETA ELECTRONS = 101 THE ELECTRONIC STATE IS 1-A THE DISTINCT ROW TABLE HAS 55 ROWS. THE WAVEFUNCTION CONTAINS 1764 WALKS (CSF-S). TOTAL NUMBER OF INTEGRALS = 814 NUMBER OF INTEGRALS/GROUP = 814 NUMBER OF INTEGRAL GROUPS = 1 MAXIMUM RECORD SIZES ARE 1764 FOR UNIT 11 1764 FOR UNIT 12 30001 FOR UNIT 15 30001 FOR UNIT 16 ...... END OF -DRT- GENERATION ...... CPU 0: STEP CPU TIME= 3.77 TOTAL CPU TIME= 4.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.9 SECONDS, CPU UTILIZATION IS 99.27% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION SCHWARZ INEQUALITY OVERHEAD: 87802 INTEGRALS, T= 0.00 -------------------------------------------- PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION -------------------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 97 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 105 TOTAL NUMBER OF MOLECULAR ORBITALS = 438 TOTAL NUMBER OF ATOMIC ORBITALS = 465 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 ------------------------------- ------------------------------ DISTRIBUTED DATA TRANSFORMATION PROGRAM WRITTEN BY G. FLETCHER ------------------------------- ------------------------------ THE DISTRIBUTED MEMORY REQUIRED FOR THIS STEP IS MEMDDI= 2032 MWORDS CREATING DISTRIBUTED STORAGE FOR [VIR OCC|VIR OCC] INTEGRALS CREATING DISTRIBUTED STORAGE FOR [VIR OCC|OCC OCC] INTEGRALS CREATING DISTRIBUTED STORAGE FOR [OCC OCC|OCC OCC] INTEGRALS CREATING DISTRIBUTED STORAGE FOR [VIR VIR|OCC OCC] INTEGRALS FOR 30 PROCESSORS, THE REPLICATED MEMORY NEEDED IS 4756670 WORDS. SCHWARZ INEQUALITY OVERHEAD: 87802 INTEGRALS, T= 0.00 DIRECT 4-INDEX TRANSFORMATION SCHWARZ INEQUALITY TEST SKIPPED 270299292 INTEGRAL BLOCKS ----- FROZEN CORE ENERGY = -4833.1319961786 ... END OF INTEGRAL TRANSFORMATION ... CPU 0: STEP CPU TIME= 57.52 TOTAL CPU TIME= 62.4 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 67.5 SECONDS, CPU UTILIZATION IS 92.43% ------------------------ GUGA-CI INTEGRAL SORTING ------------------------ 55726 WORDS NEEDED TO SORT 814 GUGA INTEGRALS IN MEMORY 999999999 WORDS ARE AVAILABLE CHOOSING IN-MEMORY SORTING... IN CORE ALGORITHM SORTED 36 NON-ZERO 1E- INTEGRALS IN CORE ALGORITHM SORTED 666 NON-ZERO 2E- INTEGRALS ...... END OF INTEGRAL SORTING ...... CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 62.4 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 67.5 SECONDS, CPU UTILIZATION IS 92.43% ------------------------- --------------------------------------- ENERGY MATRIX CALCULATION WRITTEN BY B.R.BROOKS,W.D.LAIDIG,P.SAXE ------------------------- --------------------------------------- COMPUTING THE HAMILTONIAN FOR THE 1764 CSF-S... 347575 IS THE TOTAL NUMBER OF GENERATED LOOPS 347575 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM 0 WERE CREATED IMPLICITLY 340905 IS THE TOTAL NUMBER OF PROCESSED LOOPS 7507 DIAGONAL LOOPS ARE STORED ON WORK15 IN 1 BUFFERS OF 10000 ELEMENTS. 333398 OFF DIAGONAL LOOPS ARE STORED ON WORK16 IN 2 BUFFERS OF 10000 ELEMENTS. ...... END OF ENERGY MATRIX CALCULATION ...... CPU 0: STEP CPU TIME= 0.03 TOTAL CPU TIME= 62.5 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 67.6 SECONDS, CPU UTILIZATION IS 92.44% ----------------------------------------- DAVIDSON METHOD CI-MATRIX DIAGONALIZATION WRITTEN BY STEVE ELBERT ----------------------------------------- NUMBER OF STATES REQUESTED = 8 MAX. NUMB. OF EXPAN. VEC = 30 MAX. NUMB. IMPROVED STATES = 8 MAX. NUMB. OF ITERATIONS = 120 CONVERGENCE CRITERION = 1.0E-06 CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY NUMBER OF WORDS AVAILABLE = 999999999 NUMBER OF WORDS USED = 1732788 ENERGY MATRIX BUFFER SIZE = 10000 ITER. NO.JUST IMPROVED ENERGY AND STATE 0 50(MAX.TOL.STATE) -2018.669968519 1 -2018.615970434 2 -2018.529655205 3 -2018.524783614 4 -2018.506782697 5 -2018.484526631 6 -2018.480858645 7 -2018.447836782 8 1 13 0.84679241 7 -2018.853572443 1 -2018.814336003 2 -2018.665683439 3 -2018.635931581 4 -2018.587557121 5 -2018.565495705 6 -2018.544609063 7 -2018.528114897 8 2 12 0.85925928 7 -2018.953262903 1 -2018.920541960 2 -2018.849794228 3 -2018.787969405 4 -2018.679328348 5 -2018.674104054 6 -2018.669467286 7 -2018.629797350 8 3 11 0.58077077 7 -2018.999543363 1 -2018.980743349 2 -2018.923075078 3 -2018.893867223 4 -2018.822171355 5 -2018.807562107 6 -2018.789816489 7 -2018.763936960 8 4 10 0.98683916 9 -2019.017971468 1 -2019.000072821 2 -2018.947778023 3 -2018.934430224 4 -2018.878401299 5 -2018.869483464 6 -2018.855632489 7 -2018.810512030 8 5 9 0.38904144 8 -2019.032986375 1 -2019.013221970 2 -2018.982134342 3 -2018.970865581 4 -2018.927678915 5 -2018.912894720 6 -2018.900226790 7 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1 -2019.030311154 2 -2019.016297910 3 -2019.006299284 4 -2018.959650068 5 -2018.958004423 6 -2018.953643795 7 -2018.947274923 8 19 8 0.02898793 6 -2019.047336918 1 -2019.030311287 2 -2019.016298384 3 -2019.006299566 4 -2018.959777672 5 -2018.958378304 6 -2018.953688759 7 -2018.947289808 8 20 8 0.02324686 6 -2019.047336944 1 -2019.030311349 2 -2019.016298612 3 -2019.006299724 4 -2018.959914659 5 -2018.958631533 6 -2018.953724279 7 -2018.947301190 8 21 8 0.01666740 5 -2019.047336952 1 -2019.030311372 2 -2019.016298693 3 -2019.006299783 4 -2018.960031456 5 -2018.958765102 6 -2018.953745272 7 -2018.947307345 8 22 8 0.01456371 5 -2019.047336955 1 -2019.030311383 2 -2019.016298728 3 -2019.006299807 4 -2018.960122456 5 -2018.958842292 6 -2018.953758525 7 -2018.947312218 8 23 8 0.00882474 5 -2019.047336956 1 -2019.030311387 2 -2019.016298743 3 -2019.006299818 4 -2018.960176840 5 -2018.958881981 6 -2018.953765672 7 -2018.947315153 8 24 8 0.01073766 5 -2019.047336957 1 -2019.030311389 2 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-2019.006299831 4 -2018.960323725 5 -2018.958966327 6 -2018.953781537 7 -2018.947322741 8 31 8 0.00310717 5 -2019.047336958 1 -2019.030311391 2 -2019.016298761 3 -2019.006299831 4 -2018.960328135 5 -2018.958968295 6 -2018.953782065 7 -2018.947322979 8 32 8 0.00263387 5 -2019.047336958 1 -2019.030311391 2 -2019.016298761 3 -2019.006299831 4 -2018.960331172 5 -2018.958969605 6 -2018.953782468 7 -2018.947323177 8 33 7 0.00160285 5 -2019.047336958 1 -2019.030311391 2 -2019.016298761 3 -2019.006299831 4 -2018.960333089 5 -2018.958970439 6 -2018.953782721 7 -2018.947323313 8 34 7 0.00198380 5 -2019.047336958 1 -2019.030311391 2 -2019.016298761 3 -2019.006299831 4 -2018.960334673 5 -2018.958971128 6 -2018.953782905 7 -2018.947323416 8 35 7 0.00154528 5 -2019.047336958 1 -2019.030311391 2 -2019.016298761 3 -2019.006299831 4 -2018.960335802 5 -2018.958971618 6 -2018.953783036 7 -2018.947323509 8 36 6 0.00078402 5 -2019.047336958 1 -2019.030311391 2 -2019.016298761 3 -2019.006299831 4 -2018.960336266 5 -2018.958971809 6 -2018.953783088 7 -2018.947323549 8 37 5 0.00052882 5 -2019.047336958 1 -2019.030311391 2 -2019.016298761 3 -2019.006299831 4 -2018.960336490 5 -2018.958971900 6 -2018.953783113 7 -2018.947323568 8 38 4 0.00048838 5 -2019.047336958 1 -2019.030311391 2 -2019.016298761 3 -2019.006299831 4 -2018.960336666 5 -2018.958971972 6 -2018.953783133 7 -2018.947323582 8 39 4 0.00357563 5 -2019.047336958 1 -2019.030311391 2 -2019.016298761 3 -2019.006299831 4 -2018.960337911 5 -2018.958972475 6 -2018.953783297 7 -2018.947323699 8 40 6 0.00074407 5 -2019.047336958 1 -2019.030311391 2 -2019.016298761 3 -2019.006299831 4 -2018.960338209 5 -2018.958972589 6 -2018.953783341 7 -2018.947323734 8 41 4 0.00037998 5 -2019.047336958 1 -2019.030311391 2 -2019.016298761 3 -2019.006299831 4 -2018.960338336 5 -2018.958972635 6 -2018.953783356 7 -2018.947323751 8 42 4 0.00060524 5 -2019.047336958 1 -2019.030311391 2 -2019.016298761 3 -2019.006299831 4 -2018.960338467 5 -2018.958972681 6 -2018.953783369 7 -2018.947323771 8 43 4 0.00020458 5 -2019.047336958 1 -2019.030311391 2 -2019.016298761 3 -2019.006299831 4 -2018.960338498 5 -2018.958972692 6 -2018.953783372 7 -2018.947323775 8 44 4 0.00020258 5 -2019.047336958 1 -2019.030311391 2 -2019.016298761 3 -2019.006299831 4 -2018.960338515 5 -2018.958972698 6 -2018.953783374 7 -2018.947323779 8 45 4 0.00022049 5 -2019.047336958 1 -2019.030311391 2 -2019.016298761 3 -2019.006299831 4 -2018.960338532 5 -2018.958972702 6 -2018.953783375 7 -2018.947323783 8 46 4 0.00032754 5 -2019.047336958 1 -2019.030311391 2 -2019.016298761 3 -2019.006299831 4 -2018.960338560 5 -2018.958972710 6 -2018.953783378 7 -2018.947323791 8 47 4 0.00011777 5 -2019.047336958 1 -2019.030311391 2 -2019.016298761 3 -2019.006299831 4 -2018.960338571 5 -2018.958972714 6 -2018.953783380 7 -2018.947323793 8 48 4 0.00010232 5 -2019.047336958 1 -2019.030311391 2 -2019.016298761 3 -2019.006299831 4 -2018.960338576 5 -2018.958972715 6 -2018.953783380 7 -2018.947323795 8 49 4 0.00006242 5 -2019.047336958 1 -2019.030311391 2 -2019.016298761 3 -2019.006299831 4 -2018.960338578 5 -2018.958972715 6 -2018.953783380 7 -2018.947323796 8 50 4 0.00003060 5 -2019.047336958 1 -2019.030311391 2 -2019.016298761 3 -2019.006299831 4 -2018.960338579 5 -2018.958972716 6 -2018.953783380 7 -2018.947323796 8 51 4 0.00001214 5 -2019.047336958 1 -2019.030311391 2 -2019.016298761 3 -2019.006299831 4 -2018.960338579 5 -2018.958972716 6 -2018.953783380 7 -2018.947323796 8 52 4 0.00001441 5 -2019.047336958 1 -2019.030311391 2 -2019.016298761 3 -2019.006299831 4 -2018.960338579 5 -2018.958972716 6 -2018.953783380 7 -2018.947323796 8 53 4 0.00000965 5 -2019.047336958 1 -2019.030311391 2 -2019.016298761 3 -2019.006299831 4 -2018.960338579 5 -2018.958972716 6 -2018.953783381 7 -2018.947323796 8 54 4 0.00000817 5 -2019.047336958 1 -2019.030311391 2 -2019.016298761 3 -2019.006299831 4 -2018.960338579 5 -2018.958972716 6 -2018.953783381 7 -2018.947323796 8 55 4 0.00000565 5 -2019.047336958 1 -2019.030311391 2 -2019.016298761 3 -2019.006299831 4 -2018.960338579 5 -2018.958972716 6 -2018.953783381 7 -2018.947323796 8 56 4 0.00000444 5 -2019.047336958 1 -2019.030311391 2 -2019.016298761 3 -2019.006299831 4 -2018.960338579 5 -2018.958972716 6 -2018.953783381 7 -2018.947323796 8 57 4 0.00000267 5 -2019.047336958 1 -2019.030311391 2 -2019.016298761 3 -2019.006299831 4 -2018.960338579 5 -2018.958972716 6 -2018.953783381 7 -2018.947323796 8 58 4 0.00000208 5 -2019.047336958 1 -2019.030311391 2 -2019.016298761 3 -2019.006299831 4 -2018.960338579 5 -2018.958972716 6 -2018.953783381 7 -2018.947323796 8 59 3 0.00000096 5 -2019.047336958 1 -2019.030311391 2 -2019.016298761 3 -2019.006299831 4 -2018.960338579 5 -2018.958972716 6 -2018.953783381 7 -2018.947323796 8 SOLUTION FOUND WITH INDIRECT METHOD STATE # 1 ENERGY = -2019.047336958 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 -0.052864 22220000 2 0.061983 22210001 16 -0.057511 22210010 26 0.079724 22200011 27 -0.097389 22110011 32 0.061906 12120011 57 0.053284 22110020 106 0.062994 22210100 110 -0.052584 22110101 116 -0.053007 22200101 117 0.050024 22110101 191 0.094520 22200110 192 -0.099541 22110110 197 0.084654 12120110 316 -0.087676 22200200 317 0.073513 22110200 322 -0.065217 12120200 495 -0.059919 22111001 501 -0.196317 22201001 502 0.077337 22111001 503 0.065187 21211001 504 0.167234 12211001 510 -0.064698 02221001 511 -0.062548 22101002 531 0.089069 22111010 541 -0.112653 22101011 543 0.096425 12201011 545 -0.101825 12111011 577 0.104812 22111010 586 -0.087210 22101011 626 0.059618 22101020 632 -0.060377 22011020 701 -0.116855 22111100 703 0.060487 12211100 705 -0.061636 12121100 713 -0.083672 12201101 770 -0.134525 22101110 772 0.077598 12201110 774 -0.092165 12111110 776 0.071062 22011110 807 -0.072442 12101111 812 0.061932 12011111 890 -0.079755 22201100 891 -0.068950 22111100 893 0.107199 12211100 900 0.064589 22101101 902 -0.055767 12201101 911 0.063428 02211101 940 -0.062193 22101110 942 0.065189 12201110 944 -0.053866 12111110 986 -0.057799 02111111 1065 0.111063 22101200 1067 -0.072649 12201200 1069 0.069887 12111200 1105 -0.079092 02201201 1107 -0.051639 12011201 1164 -0.053648 02101211 1275 0.210324 22202000 1276 -0.103761 22112000 1277 -0.078565 21212000 1278 -0.135709 12212000 1285 0.170295 22102001 1289 0.103606 12112001 1293 -0.090209 12112001 1302 -0.052998 02122001 1310 -0.054193 02202002 1327 -0.059947 12202010 1331 -0.053282 22012010 1333 0.060022 12112010 1346 -0.052712 12102011 1360 0.088121 22002011 1362 -0.075253 12102011 1365 0.054392 02202011 1367 0.074223 12012011 1400 -0.079276 22002020 1407 -0.076323 12012020 1450 0.088667 22102100 1458 -0.091673 12112100 1487 0.124662 12102101 1570 0.138901 22002110 1572 -0.137198 12102110 1577 0.124424 12012110 1578 0.052755 11112110 1581 -0.061922 02112110 1591 -0.058696 12002111 1660 -0.108278 22002200 1662 0.076156 12102200 1667 -0.076834 12012200 1671 0.053368 02112200 1685 -0.073628 02102201 1738 -0.068718 02002211 STATE # 2 ENERGY = -2019.030311391 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 0.083704 22220000 2 -0.099928 22210001 15 -0.051320 02220002 20 0.060506 22110011 26 0.116416 22200011 27 -0.062665 22110011 29 -0.071517 12210011 32 0.051625 12120011 56 -0.053246 22200020 57 0.061984 22110020 107 -0.051429 22120100 116 -0.098794 22200101 117 0.050750 22110101 119 0.102760 12210101 191 0.104313 22200110 192 -0.079091 22110110 194 -0.067839 12210110 201 0.062578 22100111 316 -0.074916 22200200 491 0.186316 22211000 492 -0.083543 22121000 494 -0.080887 12221000 495 0.080977 22111001 502 0.108704 22111001 504 -0.164795 12211001 507 -0.059418 12121001 510 0.116983 02221001 528 -0.057630 02121002 531 0.094490 22111010 533 -0.080568 12211010 535 0.070765 12121010 541 -0.101019 22101011 543 0.060718 12201011 545 -0.082363 12111011 547 0.074955 22011011 549 -0.051515 12111011 554 0.052424 12021011 576 -0.135071 22201010 577 0.118246 22111010 579 0.095113 12211010 582 -0.061278 12121010 586 -0.058553 22101011 594 0.067023 12111011 661 0.061871 22001021 663 -0.068430 12101021 668 0.086192 12011021 677 0.052729 02021021 701 -0.052735 22111100 705 -0.051514 12121100 711 0.118715 22101101 713 -0.074966 12201101 715 0.142481 12111101 816 0.071036 02111111 890 0.202553 22201100 891 -0.070553 22111100 893 -0.168919 12211100 899 0.064676 02221100 900 0.052868 22101101 902 0.065587 12201101 908 -0.067489 12111101 911 -0.073225 02211101 977 0.078617 12101111 982 -0.061754 12011111 1015 -0.055816 22001120 1065 0.065145 22101200 1125 0.053884 02101202 1276 -0.161745 22112000 1278 0.147335 12212000 1281 0.080389 12122000 1284 -0.097158 02222000 1289 -0.076552 12112001 1291 -0.071058 22012001 1302 0.068862 02122001 1325 0.086721 22102010 1327 -0.054452 12202010 1329 0.108565 12112010 1331 -0.134094 22012010 1333 0.082067 12112010 1338 -0.096831 12022010 1350 0.073509 12012011 1360 0.054030 22002011 1400 0.058426 22002020 1407 0.075307 12012020 1416 0.053187 02022020 1450 -0.130747 22102100 1452 0.077961 12202100 1454 -0.136197 12112100 1456 0.053763 22012100 1471 0.063455 12102101 1485 -0.055692 22002101 1492 -0.072304 12012101 1570 -0.062596 22002110 1572 0.060580 12102110 1577 -0.081737 12012110 1581 0.076756 02112110 1603 0.069794 02012111 STATE # 3 ENERGY = -2019.016298761 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 -0.082944 22220000 3 -0.050412 22120001 110 -0.070698 22110101 201 0.072386 22100111 317 0.073396 22110200 326 -0.080025 22100201 492 0.240427 22121000 494 -0.082641 12221000 495 -0.153968 22111001 497 0.061950 12211001 501 -0.095097 22201001 502 0.072496 22111001 504 0.063604 12211001 505 0.066201 22021001 507 -0.141879 12121001 511 -0.068976 22101002 519 0.062661 12111002 528 0.058055 02121002 531 0.102616 22111010 580 0.115537 22021010 592 -0.050681 22011011 701 -0.114260 22111100 711 -0.090242 22101101 715 -0.107369 12111101 719 0.094869 12111101 770 0.054896 22101110 805 -0.083389 22001111 807 0.057862 12101111 812 -0.112747 12011111 890 -0.053101 22201100 891 0.114362 22111100 894 -0.099591 22021100 906 0.056467 22011101 920 0.054051 22001102 927 0.053631 12011102 940 0.059386 22101110 946 -0.071418 22011110 1065 -0.121220 22101200 1082 0.050922 02121200 1100 0.073390 22001201 1102 -0.095670 12101201 1107 0.094507 12011201 1125 -0.055786 02101202 1185 0.051076 22001210 1275 0.095343 22202000 1276 -0.098060 22112000 1277 -0.058426 21212000 1279 -0.197020 22022000 1281 0.184596 12122000 1285 0.140253 22102001 1289 0.092101 12112001 1291 0.072209 22012001 1293 -0.150354 12112001 1321 0.057219 02022002 1333 0.064626 12112010 1360 -0.078085 22002011 1367 -0.092254 12012011 1376 -0.058754 02022011 1407 0.054070 12012020 1450 0.124845 22102100 1454 0.078310 12112100 1458 -0.071682 12112100 1463 -0.060869 12022100 1485 0.119588 22002101 1492 0.167017 12012101 1496 -0.050970 02112101 1510 0.054775 02102102 1570 -0.148146 22002110 1572 0.057773 12102110 1577 -0.153161 12012110 1581 0.055936 02112110 1660 0.169750 22002200 1662 -0.084908 12102200 1667 0.120097 12012200 1676 0.079081 02022200 1693 -0.059463 02012201 1702 -0.074737 02002202 1738 0.071975 02002211 STATE # 4 ENERGY = -2019.006299831 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 0.302059 22220000 2 -0.100366 22210001 3 -0.066052 22120001 5 -0.077851 12220001 9 0.059545 12210002 15 -0.055898 02220002 19 0.055005 12220010 26 0.066878 22200011 29 -0.060431 12210011 57 0.060306 22110020 60 -0.090099 22020020 116 -0.089986 22200101 119 0.152074 12210101 191 0.108912 22200110 192 -0.120954 22110110 194 -0.081126 12210110 195 0.085475 22020110 201 0.059324 22100111 207 -0.050745 22010111 316 -0.145315 22200200 319 0.084077 12210200 320 -0.051194 22020200 325 -0.063067 02220200 328 -0.057249 12200201 491 -0.092379 22211000 492 -0.126548 22121000 494 0.218408 12221000 497 -0.113469 12211001 499 -0.081235 12121001 501 0.098451 22201001 504 -0.076080 12211001 510 -0.064023 02221001 533 0.062136 12211010 577 -0.108237 22111010 580 0.104906 22021010 581 0.070351 21121010 590 -0.074556 12111011 592 -0.070925 22011011 632 -0.052176 22011020 639 -0.086799 12021020 651 0.060718 12011021 661 0.054140 22001021 770 -0.085337 22101110 772 0.060639 12201110 774 -0.143197 12111110 783 0.058468 12021110 791 0.067838 12101111 795 -0.061466 12011111 805 -0.082261 22001111 812 -0.098778 12011111 891 0.134676 22111100 894 -0.064435 22021100 895 -0.064770 21121100 902 -0.058398 12201101 904 0.065919 12111101 906 0.062268 22011101 911 0.058953 02211101 925 -0.050174 02201102 944 -0.057291 12111110 1065 0.086939 22101200 1067 -0.106653 12201200 1069 0.101905 12111200 1082 -0.060709 02121200 1086 -0.065536 12101201 1100 0.065067 22001201 1107 0.071515 12011201 1185 0.053335 22001210 1275 -0.124291 22202000 1276 0.097280 22112000 1280 -0.061163 21122000 1281 -0.088844 12122000 1284 0.065641 02222000 1302 -0.066626 02122001 1331 0.053831 22012010 1333 -0.065537 12112010 1338 0.068768 12022010 1350 -0.064311 12012011 1454 0.088247 12112100 1492 0.072988 12012101 1493 0.050482 11112101 1570 -0.054992 22002110 1581 -0.059606 02112110 1603 -0.058725 02012111 1660 0.070389 22002200 STATE # 5 ENERGY = -2018.960338579 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 -0.101605 22220000 16 0.054176 22210010 19 -0.076859 12220010 26 0.060479 22200011 29 -0.056933 12210011 44 0.053433 12110012 62 0.050333 12120020 68 0.079404 12200021 70 -0.065401 12110021 106 -0.069555 22210100 109 0.068823 12220100 128 0.054290 12200102 150 -0.055817 12120110 192 0.072581 22110110 194 -0.070029 12210110 317 -0.058494 22110200 328 -0.090097 12200201 337 0.056068 02210201 351 -0.067032 02200202 491 0.068055 22211000 494 -0.075970 12221000 507 0.065504 12121001 513 0.076103 12201002 531 -0.054305 22111010 541 -0.089790 22101011 549 0.059140 12111011 562 -0.068176 12101012 580 -0.052562 22021010 586 -0.099277 22101011 594 0.060567 12111011 611 -0.053016 02201012 617 0.061780 02111012 628 0.069842 12201020 630 -0.064271 12111020 634 -0.052526 12111020 639 0.056024 12021020 647 0.102529 12101021 651 -0.063896 12011021 655 -0.051086 02111021 666 0.072363 02201021 672 -0.082802 02111021 701 0.087528 22111100 732 0.070661 12101102 740 -0.079001 02111102 752 -0.061668 12101111 760 0.059378 02111111 776 -0.076647 22011110 778 0.087624 12111110 783 -0.060052 12021110 807 -0.056901 12101111 896 -0.064903 12121100 900 0.060347 22101101 917 -0.058270 02121101 942 0.108113 12201110 944 -0.052578 12111110 946 -0.068152 22011110 948 -0.062386 12111110 980 0.053982 02201111 1017 0.055403 12101120 1020 -0.073092 02201120 1026 0.053657 02111120 1067 -0.146372 12201200 1069 0.051437 12111200 1071 0.077244 22011200 1076 0.066702 02211200 1078 0.077151 12021200 1086 -0.084777 12101201 1094 0.051075 02111201 1102 0.076726 12101201 1105 -0.136794 02201201 1107 0.051201 12011201 1111 0.074267 02111201 1116 0.051814 02021201 1125 -0.069710 02101202 1141 -0.087480 12101210 1276 0.072466 22112000 1277 0.072434 21212000 1279 0.062039 22022000 1281 -0.061696 12122000 1285 0.065902 22102001 1310 0.068088 02202002 1316 -0.051207 02112002 1327 -0.061867 12202010 1329 0.065731 12112010 1360 0.071246 22002011 1365 -0.102107 02202011 1371 0.104207 02112011 1373 0.056239 01212011 1381 0.063010 12002012 1385 -0.054472 02102012 1393 0.060356 02012012 1400 -0.061406 22002020 1402 -0.062279 12102020 1405 0.084076 02202020 1411 -0.098169 02112020 1425 0.067261 02102021 1433 -0.053173 02012021 1450 0.074184 22102100 1452 0.065313 12202100 1458 -0.130657 12112100 1471 -0.084007 12102101 1479 0.093761 02112101 1506 -0.057883 12002102 1526 0.149348 12102110 1530 -0.054392 12012110 1534 -0.076968 02112110 1549 0.060147 02102111 1660 0.115275 22002200 1662 0.134936 12102200 1665 -0.111345 02202200 1667 0.076713 12012200 1671 0.084779 02112200 1685 -0.129154 02102201 1711 0.069920 12002210 STATE # 6 ENERGY = -2018.958972716 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 -0.089977 22220000 9 -0.054735 12210002 16 0.072179 22210010 19 -0.088417 12220010 26 0.050441 22200011 29 -0.064525 12210011 38 0.088151 12200012 44 -0.053516 12110012 56 0.051150 22200020 57 -0.088554 22110020 106 -0.053195 22210100 109 0.062885 12220100 112 -0.064442 12210101 128 -0.052328 12200102 134 0.052429 12110102 146 -0.053412 22110110 191 0.068046 22200110 192 0.059108 22110110 194 -0.077849 12210110 195 -0.069883 22020110 200 0.058875 02220110 205 0.051662 12110111 241 0.058849 22100120 316 -0.084335 22200200 319 0.095282 12210200 320 0.060016 22020200 370 -0.050769 12110210 491 0.055193 22211000 494 -0.065203 12221000 497 0.062602 12211001 502 -0.058758 22111001 503 -0.050143 21211001 531 -0.058353 22111010 535 -0.060458 12121010 538 0.050914 12111011 543 0.087543 12201011 547 -0.062936 22011011 552 -0.067910 02211011 562 0.101439 12101012 570 -0.072440 02111012 582 0.055109 12121010 588 0.061044 12201011 590 -0.074296 12111011 603 0.069706 02121011 608 -0.063874 12101012 611 0.086207 02201012 617 -0.075072 02111012 626 -0.075650 22101020 632 0.072543 22011020 639 0.055907 12021020 705 0.050302 12121100 732 -0.071247 12101102 740 0.061757 02111102 770 -0.088241 22101110 772 0.065787 12201110 776 -0.097596 22011110 778 0.103223 12111110 781 -0.064029 02211110 783 -0.091477 12021110 787 0.053895 02121110 795 0.091788 12011111 799 -0.054325 02111111 821 -0.058533 02021111 830 -0.062185 02101112 893 -0.055779 12211100 899 0.057204 02221100 900 0.073076 22101101 904 0.090322 12111101 917 -0.060934 02121101 920 0.054911 22001102 922 0.063872 12101102 931 0.081234 02111102 948 0.078855 12111110 1065 0.162229 22101200 1069 0.057986 12111200 1071 0.057327 22011200 1073 -0.144203 12111200 1078 0.057219 12021200 1090 -0.074377 12011201 1111 -0.051211 02111201 1125 0.061593 02101202 1149 -0.050411 02111210 1276 0.102438 22112000 1277 0.082254 21212000 1278 0.055786 12212000 1281 -0.102394 12122000 1283 -0.075892 11222000 1287 -0.074083 12202001 1289 0.069942 12112001 1296 0.081113 02212001 1302 -0.064283 02122001 1307 0.056070 12102002 1310 -0.085667 02202002 1333 -0.072433 12112010 1360 -0.065710 22002011 1362 -0.076236 12102011 1365 0.092889 02202011 1371 -0.079414 02112011 1381 -0.064235 12002012 1450 0.096819 22102100 1452 -0.091298 12202100 1454 0.094028 12112100 1455 0.053207 11212100 1456 0.072003 22012100 1490 -0.061546 02202101 1496 0.072807 02112101 1506 0.057878 12002102 1530 0.068290 12012110 1577 -0.067350 12012110 1586 -0.071190 02022110 1603 0.057992 02012111 1660 -0.072607 22002200 1665 0.062184 02202200 1671 -0.092275 02112200 1693 -0.091013 02012201 STATE # 7 ENERGY = -2018.953783381 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 -0.095944 22220000 3 0.131977 22120001 6 0.083821 22200002 7 -0.064702 22110002 9 -0.055276 12210002 20 0.062002 22110011 27 -0.123072 22110011 30 0.067365 22020011 32 0.059443 12120011 106 -0.113284 22210100 107 0.160464 22120100 110 -0.077625 22110101 116 0.127549 22200101 119 -0.079725 12210101 120 -0.084939 22020101 162 0.079723 22010111 192 -0.120208 22110110 195 0.089686 22020110 197 0.065396 12120110 201 0.060251 22100111 207 -0.057506 22010111 316 0.051647 22200200 317 0.080744 22110200 320 -0.108772 22020200 332 0.082687 22010201 372 0.066535 22010210 379 0.058114 12020210 491 -0.070157 22211000 495 0.087817 22111001 497 -0.056564 12211001 499 0.075246 12121001 502 -0.067958 22111001 505 -0.106703 22021001 507 0.124563 12121001 511 -0.077460 22101002 513 0.050120 12201002 515 -0.091422 12111002 517 0.051927 22011002 545 -0.052257 12111011 547 0.164837 22011011 549 -0.069158 12111011 554 0.139006 12021011 566 -0.069631 12011012 577 0.079995 22111010 582 -0.086222 12121010 632 -0.061467 22011020 701 0.082419 22111100 703 -0.072640 12211100 705 0.061769 12121100 711 -0.101418 22101101 713 0.105151 12201101 715 -0.081791 12111101 717 -0.093650 22011101 719 0.061166 12111101 724 -0.112027 12021101 776 0.141400 22011110 778 -0.064802 12111110 783 0.117768 12021110 805 -0.066270 22001111 812 -0.071408 12011111 890 -0.057035 22201100 894 -0.057273 22021100 896 0.075427 12121100 946 0.074484 22011110 953 0.068423 12021110 1065 -0.060853 22101200 1071 -0.114363 22011200 1078 -0.094942 12021200 1090 0.064968 12011201 1100 0.064283 22001201 1107 0.094664 12011201 1172 0.073409 02011211 1275 -0.114121 22202000 1276 0.186348 22112000 1279 0.118067 22022000 1281 -0.155424 12122000 1287 -0.051240 12202001 1289 0.058390 12112001 1291 -0.058530 22012001 1293 0.074818 12112001 1325 0.089527 22102010 1331 -0.185685 22012010 1338 -0.145690 12022010 1350 0.073402 12012011 1393 -0.051396 02012012 1452 -0.076253 12202100 1454 0.058525 12112100 1456 0.121614 22012100 1463 0.098697 12022100 1487 -0.084156 12102101 1572 0.056909 12102110 1660 0.069663 22002200 1667 0.056858 12012200 1671 -0.053850 02112200 STATE # 8 ENERGY = -2018.947323796 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 3 0.052558 22120001 16 -0.087858 22210010 17 -0.086631 22120010 18 -0.053549 21220010 19 0.077125 12220010 20 0.057104 22110011 22 -0.072544 12210011 56 -0.070973 22200020 57 0.060070 22110020 60 0.056448 22020020 62 -0.067437 12120020 106 0.085986 22210100 107 0.096211 22120100 108 0.056312 21220100 109 -0.056661 12220100 112 0.063622 12210101 318 -0.054896 21210200 319 -0.055351 12210200 492 -0.072926 22121000 495 0.107486 22111001 496 0.060032 21211001 499 0.061191 12121001 501 -0.058660 22201001 502 -0.060451 22111001 503 -0.085569 21211001 507 0.061283 12121001 509 0.069637 11221001 531 0.141386 22111010 533 -0.079995 12211010 538 -0.067040 12111011 542 0.065495 21201011 545 0.054595 12111011 546 0.072449 11211011 547 -0.065045 22011011 548 -0.081036 21111011 555 -0.057128 11121011 576 -0.071636 22201010 577 0.127287 22111010 580 0.127060 22021010 581 0.073151 21121010 582 -0.127675 12121010 586 -0.094999 22101011 587 -0.052983 21201011 594 0.077581 12111011 599 0.056812 12021011 626 0.053996 22101020 661 -0.053758 22001021 668 -0.052620 12011021 703 0.062410 12211100 704 0.056579 21121100 706 0.052820 11221100 712 -0.052102 21201101 713 -0.059225 12201101 716 -0.050108 11211101 773 0.069662 21111110 799 0.053311 02111111 890 0.074770 22201100 891 -0.138314 22111100 892 -0.052150 21211100 894 -0.131516 22021100 895 -0.066639 21121100 896 0.143562 12121100 898 0.061535 11221100 900 0.096675 22101101 901 0.056809 21201101 908 -0.099652 12111101 910 -0.057342 11211101 913 -0.062225 12021101 917 0.065260 02121101 920 0.052326 22001102 946 -0.050201 22011110 975 0.068306 22001111 982 0.052744 12011111 1068 -0.056316 21111200 1069 -0.069527 12111200 1082 0.060872 02121200 1275 0.089510 22202000 1277 0.108159 21212000 1279 -0.066752 22022000 1280 -0.061707 21122000 1283 -0.058331 11222000 1287 0.050418 12202001 1288 -0.055919 21112001 1289 -0.058202 12112001 1292 0.053945 21112001 1301 0.053891 11122001 1302 0.056227 02122001 1326 -0.101507 21202010 1330 -0.050292 11212010 1332 0.092961 21112010 1333 0.074814 12112010 1338 0.068795 12022010 1339 0.100984 11122010 1345 -0.058912 21102011 1351 -0.053135 11112011 1361 -0.064492 21102011 1367 -0.053016 12012011 1368 -0.059363 11112011 1400 -0.061817 22002020 1402 0.060108 12102020 1451 0.074807 21202100 1452 0.077185 12202100 1453 -0.084007 21112100 1457 -0.054112 21112100 1463 -0.081128 12022100 1464 -0.084963 11122100 1467 0.056888 02122100 1470 0.058421 21102101 1485 0.065754 22002101 1486 0.057555 21102101 1492 0.071496 12012101 1493 0.081479 11112101 ...... END OF CI-MATRIX DIAGONALIZATION ...... CPU 0: STEP CPU TIME= 0.62 TOTAL CPU TIME= 63.1 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 68.2 SECONDS, CPU UTILIZATION IS 92.50% ------------------------------------- 2-PARTICLE DENSITY MATRIX CALCULATION ------------------------------------- 2 BODY DENSITY IS AN AVERAGE OF 8 STATE(S). STATE WEIGHT ENERGY 1 0.125000 -2019.0473369576 2 0.125000 -2019.0303113911 3 0.125000 -2019.0162987611 4 0.125000 -2019.0062998310 5 0.125000 -2018.9603385791 6 0.125000 -2018.9589727157 7 0.125000 -2018.9537833805 8 0.125000 -2018.9473237963 347575 -DM2- LOOPS WERE GENERATED 347575 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM 0 WERE CREATED IMPLICITLY 1 RECORDS OF LENGTH 50000 WRITTEN TO FILE 15 ...... END OF 2-PARTICLE DENSITY MATRIX CALCULATION ...... CPU 0: STEP CPU TIME= 0.04 TOTAL CPU TIME= 63.1 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 68.2 SECONDS, CPU UTILIZATION IS 92.51% ---------------------------------- 2-PARTICLE DENSITY MATRIX LABELING ---------------------------------- 102041 WORDS NEEDED TO LABEL DM2 MATRIX 1 RECORDS OF LENGTH 50000 READ FROM FILE 15 1 RECORDS OF LENGTH 15000 WRITTEN TO FILE 16 ...... END OF 2-PARTICLE DENSITY MATRIX LABELING ...... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 63.1 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 68.2 SECONDS, CPU UTILIZATION IS 92.51% -------------- -DM2- ORDERING -------------- 30703 WORDS NEEDED ( 999999999 AVAILABLE) TO ORDER DM2 IN MEMORY CHOOSING IN MEMORY ORDERING... 1 RECORDS OF LENGTH 15000 READ FROM FILE 16 666 DM2 VALUES IN 1 RECORDS OF LENGTH 15000 WRITTEN TO FILE 15 ...... END OF -DM2- ORDERING ...... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 63.1 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 68.2 SECONDS, CPU UTILIZATION IS 92.51% -------------------------------- ----------------------------- MCHF NEWTON-RAPHSON OPTIMIZATION CODE WRITTEN BY MICHEL DUPUIS -------------------------------- ----------------------------- PARALLEL VERSION WRITTEN BY G. FLETCHER (ELORET) NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER GRAD= 2.594088E-09 FOR ORB. ROTATION I,J= 99 98 EXCEEDS TOLERANCE. GRAD= 6.493591E-09 FOR ORB. ROTATION I,J= 100 98 EXCEEDS TOLERANCE. GRAD= 1.051912E-09 FOR ORB. ROTATION I,J= 100 99 EXCEEDS TOLERANCE. GRAD= 3.057662E-09 FOR ORB. ROTATION I,J= 101 98 EXCEEDS TOLERANCE. GRAD= 6.635841E-09 FOR ORB. ROTATION I,J= 101 99 EXCEEDS TOLERANCE. GRAD= 2.002939E-09 FOR ORB. ROTATION I,J= 101 100 EXCEEDS TOLERANCE. GRAD= 8.484858E-09 FOR ORB. ROTATION I,J= 102 98 EXCEEDS TOLERANCE. GRAD= 1.614512E-09 FOR ORB. ROTATION I,J= 102 99 EXCEEDS TOLERANCE. GRAD= 3.891214E-09 FOR ORB. ROTATION I,J= 102 100 EXCEEDS TOLERANCE. GRAD= 6.310094E-09 FOR ORB. ROTATION I,J= 102 101 EXCEEDS TOLERANCE. GRAD= 2.304132E-09 FOR ORB. ROTATION I,J= 103 99 EXCEEDS TOLERANCE. GRAD= 1.151620E-09 FOR ORB. ROTATION I,J= 103 100 EXCEEDS TOLERANCE. GRAD= 4.222981E-09 FOR ORB. ROTATION I,J= 103 101 EXCEEDS TOLERANCE. GRAD= 2.010868E-09 FOR ORB. ROTATION I,J= 103 102 EXCEEDS TOLERANCE. GRAD= 3.361241E-09 FOR ORB. ROTATION I,J= 104 98 EXCEEDS TOLERANCE. GRAD= 1.218463E-08 FOR ORB. ROTATION I,J= 104 100 EXCEEDS TOLERANCE. GRAD= 3.156548E-09 FOR ORB. ROTATION I,J= 104 101 EXCEEDS TOLERANCE. GRAD= 1.085797E-08 FOR ORB. ROTATION I,J= 104 103 EXCEEDS TOLERANCE. GRAD= 1.238071E-08 FOR ORB. ROTATION I,J= 105 98 EXCEEDS TOLERANCE. GRAD= 2.673051E-09 FOR ORB. ROTATION I,J= 105 99 EXCEEDS TOLERANCE. GRAD= 1.134375E-09 FOR ORB. ROTATION I,J= 105 100 EXCEEDS TOLERANCE. GRAD= 2.218177E-09 FOR ORB. ROTATION I,J= 105 101 EXCEEDS TOLERANCE. GRAD= 1.994575E-09 FOR ORB. ROTATION I,J= 105 102 EXCEEDS TOLERANCE. GRAD= 1.950229E-08 FOR ORB. ROTATION I,J= 105 103 EXCEEDS TOLERANCE. GRAD= 9.729620E-09 FOR ORB. ROTATION I,J= 105 104 EXCEEDS TOLERANCE. NUMBER OF INDEPENDENT ORBITAL ROTATION PARAMETERS = 35741 ..... DONE SOLVING NEWTON-RAPHSON EQUATIONS ..... CPU 0: STEP CPU TIME= 6.50 TOTAL CPU TIME= 69.6 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 83.9 SECONDS, CPU UTILIZATION IS 83.00% ..... DONE WITH NTN-RPH ORBITAL ROTATIONS ..... CPU 0: STEP CPU TIME= 0.17 TOTAL CPU TIME= 69.8 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 84.1 SECONDS, CPU UTILIZATION IS 83.03% MAXIMUM MEMORY USED BY NTN-RPH CODE WAS 4093078 WORDS. ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP 1 -2018.990083177 -0.990083177 0.359388 131 51 4.385E-01 1 0.0000 2 -2025.116313622 -0.126230446 0.316176 138 53 4.422E-01 1 0.0000 3 -2029.813355709 -0.697042087 0.262137 138 53 4.642E-01 1 3.2194 4 -2030.725871141 -0.912515432 0.247575 138 53 4.724E-01 1 0.2012 5 -2033.679960859 -0.954089718 0.194955 137 94 4.938E-01 1 0.2012 6 -2036.192343974 -0.512383115 0.204801 137 94 4.867E-01 1 1.9310 7 -2037.084571572 -0.892227598 0.194885 137 94 4.880E-01 1 0.2435 8 -2039.027299412 -0.942727840 0.168572 101 84 4.771E-01 1 0.2435 9 -2040.653983937 -0.626684525 0.160306 103 84 4.284E-01 1 1.2300 10 -2041.393722085 -0.739738148 0.151903 103 84 3.899E-01 1 0.2554 11 -2042.403171082 -0.009448997 0.113814 103 84 3.101E-01 1 0.2554 12 -2042.967134519 -0.563963437 0.068512 103 84 2.527E-01 1 0.2490 ****** DAVIDSON METHOD NOT CONVERGED AFTER 120 ITERATIONS ****** CONVERGENCE TOLS 1 5.36E-23 1 1.78E-18 1 4.63E-17 1 1.86E-17 1 1.17E-17 1 8.75E-18 1 2.74E-21 0 -1.93E-10 AFTER 120 ITERATIONS THE EIGENVALUES ARE - ( 1) -0.959270769422 ( 2) -0.663892425656 ( 3) -0.625101111316 ( 4) -0.603581508867 ( 5) -0.561840579471 ( 6) -0.537089374023 ( 7) -0.511901835892 ( 8) -0.483337394145 ( 13 -2043.218026177 -0.250891658 0.033013 103 84 3.255E-01 1 0.0877 14 -2043.350232854 -0.132206677 0.014690 119 105 3.976E-01 1 0.0595 15 -2043.422886922 -0.072654068 0.010885 119 102 3.070E-01 1 0.0340 16 -2043.458964892 -0.036077969 0.005124 119 102 3.221E-01 1 0.0147 17 -2043.480732922 -0.021768030 0.003531 119 101 2.336E-01 1 0.0115 ****** DAVIDSON METHOD NOT CONVERGED AFTER 120 ITERATIONS ****** CONVERGENCE TOLS 1 4.12E-18 1 6.08E-18 1 1.37E-15 1 8.31E-18 1 1.40E-17 1 1.73E-17 1 5.36E-16 0 -1.82E-11 AFTER 120 ITERATIONS THE EIGENVALUES ARE - ( 1) -0.587014768873 ( 2) -0.421742954434 ( 3) -0.396608287947 ( 4) -0.372225571695 ( 5) -0.368180821840 ( 6) -0.347750023544 ( 7) -0.326887093236 ( 8) -0.306980999024 ( 18 -2043.493675073 -0.012942152 0.002249 119 105 2.874E-02 1 0.0066 ****** DAVIDSON METHOD NOT CONVERGED AFTER 120 ITERATIONS ****** CONVERGENCE TOLS 1 6.04E-18 1 1.51E-16 1 2.30E-23 1 5.86E-18 1 1.27E-15 1 3.25E-17 1 3.79E-17 0 -3.87E-09 AFTER 120 ITERATIONS THE EIGENVALUES ARE - ( 1) -0.581181044237 ( 2) -0.415106168088 ( 3) -0.389934982960 ( 4) -0.368667108014 ( 5) -0.363540715869 ( 6) -0.341186467641 ( 7) -0.319845541628 ( 8) -0.300570136099 ( 19 -2043.495585797 -0.001910724 0.001095 100 96 3.082E-03 1 0.0000 ****** DAVIDSON METHOD NOT CONVERGED AFTER 120 ITERATIONS ****** CONVERGENCE TOLS 1 8.27E-18 1 1.50E-17 1 6.24E-18 1 1.25E-16 1 2.01E-17 1 5.06E-19 1 1.27E-18 0 -1.11E-11 AFTER 120 ITERATIONS THE EIGENVALUES ARE - ( 1) -0.581423047032 ( 2) -0.415041503745 ( 3) -0.389963897617 ( 4) -0.369495243029 ( 5) -0.364119916462 ( 6) -0.340932575656 ( 7) -0.319064285416 ( 8) -0.301460274389 ( 20 -2043.495946400 -0.000360603 0.000914 98 97 3.237E-03 1 0.0000 21 -2043.496248015 -0.000301615 0.000550 98 97 2.834E-03 1 0.0000 22 -2043.496415376 -0.000167361 0.000350 122 104 3.502E-03 1 0.0000 23 -2043.496586024 -0.000170648 0.000388 122 100 4.507E-03 1 0.0000 24 -2043.496799426 -0.000213403 0.000517 122 100 4.794E-03 1 0.0000 25 -2043.497026546 -0.000227120 0.000544 122 100 3.761E-03 1 0.0000 26 -2043.497208166 -0.000181620 0.000459 122 100 2.224E-03 1 0.0000 27 -2043.497321170 -0.000113004 0.000332 122 100 1.210E-03 1 0.0000 28 -2043.497390169 -0.000068999 0.000278 99 97 7.962E-04 1 0.0000 29 -2043.497446272 -0.000056103 0.000247 98 96 6.674E-04 1 0.0000 30 -2043.497501331 -0.000055059 0.000265 98 97 5.325E-04 1 0.0000 31 -2043.497546616 -0.000045285 0.000231 103 97 3.288E-04 1 0.0000 32 -2043.497574921 -0.000028305 0.000167 103 97 1.696E-04 1 0.0000 33 -2043.497590232 -0.000015311 0.000134 123 93 8.573E-05 1 0.0000 34 -2043.497598488 -0.000008255 0.000106 123 93 4.649E-05 1 0.0000 35 -2043.497603219 -0.000004731 0.000083 123 93 2.733E-05 1 0.0000 36 -2043.497606107 -0.000002888 0.000066 106 90 1.703E-05 1 0.0000 37 -2043.497607947 -0.000001840 0.000052 106 90 1.096E-05 1 0.0000 38 -2043.497609146 -0.000001199 0.000042 106 90 7.189E-06 1 0.0000 39 -2043.497609937 -0.000000791 0.000034 106 90 4.739E-06 1 0.0000 40 -2043.497610460 -0.000000523 0.000027 106 90 3.153E-06 1 0.0000 41 -2043.497610807 -0.000000347 0.000022 106 90 2.089E-06 1 0.0000 42 -2043.497611036 -0.000000230 0.000018 106 90 1.383E-06 1 0.0000 43 -2043.497611188 -0.000000152 0.000014 106 90 9.139E-07 1 0.0000 44 -2043.497611288 -0.000000100 0.000012 106 90 6.058E-07 1 0.0000 45 -2043.497611354 -0.000000066 0.000009 106 90 3.973E-07 1 0.0000 46 -2043.497611398 -0.000000044 0.000008 106 90 2.642E-07 1 0.0000 47 -2043.497611427 -0.000000029 0.000006 106 90 1.734E-07 1 0.0000 48 -2043.497611445 -0.000000019 0.000005 106 90 1.131E-07 1 0.0000 49 -2043.497611458 -0.000000012 0.000004 106 90 7.410E-08 1 0.0000 50 -2043.497611466 -0.000000008 0.000004 187 99 4.910E-08 1 0.0000 51 -2043.497611471 -0.000000005 0.000003 106 90 3.224E-08 1 0.0000 52 -2043.497611475 -0.000000004 0.000002 106 90 2.077E-08 1 0.0000 53 -2043.497611477 -0.000000002 0.000002 106 90 1.410E-08 1 0.0000 54 -2043.497611479 -0.000000002 0.000001 106 90 8.970E-09 1 0.0000 55 -2043.497611479 -0.000000001 0.000001 106 90 5.986E-09 1 0.0000 56 -2043.497611480 -0.000000001 0.000001 106 90 3.893E-09 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -2043.4976114801 AFTER 56 ITERATIONS -MCCI- BASED ON OPTIMIZED ORBITALS ---------------------------------- PLEASE NOTE: IF THE ACTIVE ORBITALS ARE CANONICALIZED BELOW, THE FOLLOWING CI EXPANSION COEFFICIENTS AND THE DENSITY DO NOT CORRESPOND TO THE PRINTED ORBITALS. THE PRINTED EXPANSIONS MATCH THE ORBITALS USED DURING THE LAST ITERATION. IF YOU WISH TO SEE CI EXPANSIONS BASED ON THE CANONICAL (OR NATURAL) ORBITALS, YOU MUST RUN A CI CALCULATION WITH THAT ORBITAL CHOICE READ IN $VEC. STATE # 1 ENERGY = -2043.694867110 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 0.287850 22220000 2 0.128636 22210001 5 -0.243027 12220001 9 -0.055180 12210002 15 0.062315 02220002 16 -0.147546 22210010 17 0.144990 22120010 18 0.063839 21220010 19 0.107704 12220010 20 0.079861 22110011 22 -0.069267 12210011 24 0.121803 12120011 29 0.063611 12210011 106 0.248645 22210100 107 -0.142321 22120100 109 -0.181765 12220100 110 -0.082489 22110101 112 0.145757 12210101 114 -0.116515 12120101 119 -0.076606 12210101 122 0.067683 12120101 125 0.085292 02220101 146 -0.065281 22110110 150 -0.051131 12120110 191 -0.057437 22200110 192 0.078950 22110110 197 -0.087771 12120110 317 -0.097876 22110200 319 -0.073377 12210200 322 0.069332 12120200 330 -0.057618 12110201 337 -0.052455 02210201 491 -0.104771 22211000 492 -0.227949 22121000 494 0.214573 12221000 495 -0.077574 22111001 499 -0.149954 12121001 502 -0.062625 22111001 507 0.100290 12121001 510 -0.087735 02221001 531 0.138192 22111010 535 0.169645 12121010 545 0.055132 12111011 701 -0.189628 22111100 703 0.111191 12211100 705 -0.198900 12121100 708 0.079565 12111101 719 0.053177 12111101 728 0.091148 02121101 747 -0.056191 12111110 893 0.072317 12211100 1069 -0.067856 12111200 1276 0.068708 22112000 1281 -0.110508 12122000 STATE # 2 ENERGY = -2043.528220990 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 2 0.068361 22210001 3 -0.052370 22120001 16 0.132016 22210010 17 -0.050807 22120010 22 0.104652 12210011 57 0.056351 22110020 106 0.050713 22210100 116 0.053076 22200101 491 0.371366 22211000 492 -0.119079 22121000 494 -0.079811 12221000 495 -0.121835 22111001 497 0.288055 12211001 499 -0.118343 12121001 501 0.109521 22201001 504 -0.134402 12211001 513 0.056598 12201002 519 0.059334 12111002 522 -0.091612 02211002 531 -0.168286 22111010 532 -0.084021 21211010 538 0.141067 12111011 539 0.053356 11211011 541 -0.073445 22101011 549 0.054235 12111011 576 -0.126294 22201010 577 0.125378 22111010 579 0.084988 12211010 580 -0.052018 22021010 588 -0.071532 12201011 590 0.092785 12111011 599 -0.053215 12021011 702 0.075549 21211100 703 0.138959 12211100 705 -0.099099 12121100 709 -0.050536 11211101 722 -0.085828 02211101 728 0.053281 02121101 747 -0.057152 12111110 778 0.065219 12111110 890 0.172596 22201100 891 -0.163939 22111100 893 -0.115418 12211100 894 0.053144 22021100 900 -0.061051 22101101 902 0.120046 12201101 904 -0.119103 12111101 908 -0.069126 12111101 911 -0.054830 02211101 948 0.061190 12111110 1069 -0.052206 12111200 1276 -0.108376 22112000 1278 0.147445 12212000 1279 0.070103 22022000 1289 -0.072076 12112001 1293 -0.055869 12112001 1296 0.079478 02212001 1325 0.079567 22102010 1329 0.118692 12112010 1450 -0.101107 22102100 1452 0.066298 12202100 1454 -0.117410 12112100 1463 0.065634 12022100 1496 -0.056759 02112101 STATE # 3 ENERGY = -2043.500538560 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 3 0.051613 22120001 17 0.088984 22120010 24 0.083808 12120011 79 0.051537 12020021 106 0.167433 22210100 109 -0.166140 12220100 112 0.074841 12210101 125 0.072083 02220101 146 -0.122761 22110110 150 -0.106713 12120110 153 0.059271 12110111 197 -0.066701 12120110 316 0.056676 22200200 319 -0.110448 12210200 337 -0.065627 02210201 370 -0.060665 12110210 491 0.068456 22211000 492 0.247328 22121000 493 -0.055199 21221000 494 0.086917 12221000 495 0.109530 22111001 497 0.097595 12211001 499 0.197504 12121001 501 0.095487 22201001 502 0.070085 22111001 507 -0.136671 12121001 510 -0.084542 02221001 515 0.052454 12111002 528 -0.070681 02121002 531 -0.090674 22111010 533 -0.064923 12211010 534 -0.063521 21121010 538 0.076109 12111011 541 -0.071448 22101011 549 0.060143 12111011 558 -0.061201 02121011 577 -0.076392 22111010 580 0.077791 22021010 582 0.128825 12121010 592 0.055068 22011011 599 0.080269 12021011 603 0.052915 02121011 703 0.125692 12211100 705 -0.056469 12121100 722 -0.069381 02211101 747 -0.051013 12111110 778 0.052448 12111110 890 -0.056756 22201100 894 -0.054600 22021100 913 -0.050845 12021101 1065 -0.075834 22101200 1275 0.174382 22202000 1276 -0.208017 22112000 1279 -0.208130 22022000 1280 0.050743 21122000 1281 0.125791 12122000 1285 -0.107904 22102001 1287 0.172350 12202001 1289 -0.134544 12112001 1291 -0.099270 22012001 1293 -0.066185 12112001 1298 -0.180116 12022001 1307 -0.054811 12102002 1310 0.056384 02202002 1327 -0.066811 12202010 1331 0.131537 22012010 1338 0.127981 12022010 1350 -0.050530 12012011 1367 0.057740 12012011 1450 0.081563 22102100 1456 -0.089618 22012100 1463 -0.089622 12022100 1471 -0.070888 12102101 STATE # 4 ENERGY = -2043.485437653 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 0.084963 22220000 2 0.131814 22210001 3 0.067989 22120001 5 -0.141925 12220001 9 -0.064297 12210002 12 -0.056277 12120002 16 -0.124624 22210010 17 0.086246 22120010 18 0.062575 21220010 20 0.105670 22110011 22 -0.089547 12210011 24 0.103513 12120011 25 0.066540 11220011 26 -0.097849 22200011 29 0.059716 12210011 35 0.051673 02220011 40 0.053481 12110012 106 0.096815 22210100 109 0.053325 12220100 110 -0.089699 22110101 112 0.116661 12210101 114 -0.050029 12120101 116 0.086430 22200101 119 -0.091278 12210101 316 -0.064900 22200200 366 0.058481 22100210 491 0.057725 22211000 492 0.065686 22121000 493 0.136312 21221000 494 -0.269546 12221000 496 0.053257 21211001 500 0.109863 11221001 509 -0.070060 11221001 510 0.151415 02221001 531 0.061722 22111010 534 0.075585 21121010 535 -0.093602 12121010 536 -0.060835 11221010 538 -0.066385 12111011 540 -0.072920 11121011 541 0.074654 22101011 549 -0.050617 12111011 558 0.071357 02121011 585 -0.075158 02221010 626 -0.051729 22101020 702 0.078955 21211100 703 -0.067167 12211100 705 0.181129 12121100 706 0.110959 11221100 708 0.068502 12111101 711 -0.080175 22101101 719 0.060394 12111101 728 -0.116659 02121101 730 -0.058985 01221101 770 0.063258 22101110 787 0.058102 02121110 890 0.102197 22201100 891 0.051416 22111100 893 -0.095871 12211100 902 0.054834 12201101 940 -0.065439 22101110 946 -0.052489 22011110 1065 0.070314 22101200 1069 0.062364 12111200 1275 0.068784 22202000 1276 -0.213584 22112000 1277 -0.088313 21212000 1279 -0.074238 22022000 1281 0.281253 12122000 1283 0.084928 11222000 1284 -0.100950 02222000 1289 -0.082224 12112001 1302 0.113880 02122001 1331 0.057071 22012010 1338 0.069152 12022010 1342 -0.076470 02122010 1450 -0.073418 22102100 1454 -0.069998 12112100 1456 -0.070548 22012100 1458 0.066346 12112100 1463 -0.088544 12022100 1467 0.077707 02122100 STATE # 5 ENERGY = -2043.481763972 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 2 -0.106962 22210001 4 0.085699 21220001 5 0.079348 12220001 9 0.050740 12210002 14 -0.051163 11220002 18 0.069159 21220010 25 0.059619 11220011 106 -0.052183 22210100 108 0.073586 21220100 112 -0.053120 12210101 116 -0.057363 22200101 118 0.062871 21210101 119 0.061644 12210101 124 -0.061896 11220101 151 -0.052661 11220110 491 -0.102682 22211000 492 0.096875 22121000 493 0.306939 21221000 494 0.180790 12221000 495 0.106679 22111001 496 0.123298 21211001 498 0.075515 21121001 499 0.125385 12121001 500 0.254421 11221001 503 0.050771 21211001 507 -0.051671 12121001 509 -0.116286 11221001 510 -0.087833 02221001 530 -0.078395 01221002 532 -0.071775 21211010 534 0.147673 21121010 535 0.084557 12121010 537 0.064908 21111011 540 -0.122252 11121011 558 -0.053644 02121011 578 -0.081647 21211010 581 0.056067 21121010 582 0.074830 12121010 584 0.109981 11221010 702 0.162562 21211100 704 -0.075717 21121100 706 0.152228 11221100 707 -0.051595 21111101 709 -0.095753 11211101 710 0.074103 11121101 730 -0.078068 01221101 746 -0.056148 21111110 749 0.082945 11121110 784 0.052199 11121110 890 -0.073052 22201100 892 0.118905 21211100 893 0.075335 12211100 897 -0.052008 20221100 898 -0.090633 11221100 905 0.075565 11211101 1065 -0.052587 22101200 1068 -0.057702 21111200 1277 -0.163735 21212000 1280 -0.091547 21122000 1281 -0.070562 12122000 1283 0.166772 11222000 1284 0.054794 02222000 1290 -0.090060 11212001 1299 -0.066801 11122001 1304 0.061267 01222001 1328 -0.090756 21112010 1332 0.055893 21112010 1341 0.125924 11122010 1342 0.053829 02122010 1453 0.089877 21112100 1457 -0.059221 21112100 1460 0.054744 11212100 1466 -0.088920 11122100 1468 -0.055073 10222100 1473 -0.052698 11112101 STATE # 6 ENERGY = -2043.451535902 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 0.111970 22220000 2 0.069678 22210001 3 0.093162 22120001 5 -0.125150 12220001 12 -0.058072 12120002 17 0.134031 22120010 20 0.074586 22110011 24 0.127694 12120011 32 -0.065547 12120011 107 0.058699 22120100 109 -0.115656 12220100 125 0.063657 02220101 146 -0.076230 22110110 150 -0.133055 12120110 173 0.057170 02120111 197 -0.090039 12120110 254 -0.050497 12020120 316 0.054619 22200200 320 -0.098679 22020200 339 -0.082828 12020201 492 0.066523 22121000 499 0.100344 12121001 504 -0.053044 12211001 531 -0.114199 22111010 538 0.074593 12111011 541 -0.052097 22101011 549 0.052330 12111011 577 -0.082483 22111010 579 0.060357 12211010 701 0.323627 22111100 703 -0.053550 12211100 705 0.097340 12121100 708 -0.230860 12111101 711 0.087465 22101101 715 0.071081 12111101 719 -0.098984 12111101 732 -0.054129 12101102 740 0.070171 02111102 747 0.066520 12111110 770 -0.095848 22101110 774 -0.076528 12111110 776 0.074480 22011110 890 0.136401 22201100 893 -0.063008 12211100 894 -0.103221 22021100 902 0.101915 12201101 906 -0.057871 22011101 913 -0.095081 12021101 940 -0.076563 22101110 961 0.060005 12101111 1065 0.087016 22101200 1069 0.073387 12111200 1071 -0.120315 22011200 1078 -0.078602 12021200 1086 -0.052628 12101201 1090 0.074176 12011201 1094 0.054861 02111201 1275 -0.256969 22202000 1276 0.160605 22112000 1278 0.077162 12212000 1285 0.108835 22102001 1287 -0.192931 12202001 1289 0.104943 12112001 1293 0.074835 12112001 1302 0.052328 02122001 1307 0.056187 12102002 1310 -0.050862 02202002 1325 0.072738 22102010 1326 0.056285 21202010 1327 0.068620 12202010 1333 -0.097784 12112010 1346 -0.069484 12102011 1450 -0.110263 22102100 1458 0.123483 12112100 1463 -0.064134 12022100 1471 0.069039 12102101 1479 -0.052931 02112101 STATE # 7 ENERGY = -2043.421615902 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 0.063141 22220000 15 -0.061585 02220002 16 -0.114514 22210010 19 0.094665 12220010 22 -0.050440 12210011 26 -0.054666 22200011 32 0.052438 12120011 106 -0.066956 22210100 108 -0.137974 21220100 109 0.135523 12220100 115 -0.077044 11220101 116 0.071408 22200101 125 -0.087806 02220101 147 0.075265 21210110 149 -0.066182 21120110 150 0.083847 12120110 151 0.082432 11220110 155 0.050630 11120111 192 -0.085999 22110110 197 0.052829 12120110 203 0.059112 12200111 316 -0.130704 22200200 317 0.080941 22110200 319 0.063581 12210200 321 0.053178 21120200 328 -0.083168 12200201 330 0.056545 12110201 494 0.193975 12221000 497 0.066108 12211001 499 0.057365 12121001 500 -0.066261 11221001 510 -0.086466 02221001 531 0.117339 22111010 533 -0.092416 12211010 535 0.118342 12121010 536 0.068693 11221010 538 -0.057267 12111011 576 -0.094584 22201010 577 0.093357 22111010 585 0.058048 02221010 588 -0.082568 12201011 590 0.074094 12111011 594 0.055693 12111011 599 0.055451 12021011 702 -0.169207 21211100 704 -0.088027 21121100 705 0.076189 12121100 706 -0.152938 11221100 709 0.101390 11211101 711 -0.053122 22101101 728 -0.065250 02121101 746 0.107254 21111110 749 -0.102242 11121110 750 0.057564 11111111 776 0.059298 22011110 783 0.061961 12021110 890 0.115429 22201100 892 0.059129 21211100 895 0.052910 21121100 896 -0.057260 12121100 902 0.111136 12201101 914 0.051383 11121101 940 -0.056875 22101110 1065 0.105706 22101200 1067 -0.053705 12201200 1069 0.050465 12111200 1072 0.055992 21111200 1086 -0.053800 12101201 1276 -0.101052 22112000 1277 -0.167175 21212000 1278 0.082289 12212000 1279 -0.062349 22022000 1281 -0.096077 12122000 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-0.013328 0.001629 -0.006548 353 F 32 Y -0.006378 0.013581 0.017455 354 F 32 Z 0.005441 -0.003255 0.008015 355 F 32 XX -0.000746 -0.000096 0.003597 356 F 32 YY 0.007471 -0.004904 -0.003508 357 F 32 ZZ -0.006726 0.005000 -0.000089 358 F 32 XY 0.000726 0.000514 -0.001765 359 F 32 XZ 0.001383 -0.000331 -0.000431 360 F 32 YZ 0.000212 0.000205 -0.005094 361 F 33 S 0.000739 0.003066 0.005527 362 F 33 S 0.001795 0.005893 0.010989 363 F 33 S -0.002701 -0.017100 -0.038477 364 F 33 X -0.001863 -0.001058 -0.000703 365 F 33 Y -0.000409 -0.001791 0.000777 366 F 33 Z 0.000860 -0.000218 0.001041 367 F 33 X 0.004312 0.002555 0.000088 368 F 33 Y -0.003355 0.009880 0.001252 369 F 33 Z -0.000143 -0.009526 -0.010435 370 F 33 XX 0.003936 -0.000570 -0.000077 371 F 33 YY -0.003918 0.003882 -0.001269 372 F 33 ZZ -0.000018 -0.003312 0.001347 373 F 33 XY -0.006881 -0.000215 -0.003952 374 F 33 XZ -0.000672 -0.002330 0.000862 375 F 33 YZ -0.006133 0.004495 -0.000043 376 S 34 S -0.002063 -0.003156 0.000078 377 S 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-0.001911 402 S 35 S -0.048572 -0.004360 -0.012935 403 S 35 S -0.058346 -0.005432 -0.012544 404 S 35 S 0.259588 0.013501 0.053857 405 S 35 X -0.004757 0.000303 0.022665 406 S 35 Y -0.003728 -0.000088 -0.015241 407 S 35 Z -0.006326 0.000020 0.001914 408 S 35 X -0.022414 0.000753 0.105840 409 S 35 Y -0.022664 -0.000477 -0.077367 410 S 35 Z -0.031490 -0.000272 0.006801 411 S 35 X -0.103373 -0.004282 0.637125 412 S 35 Y -0.297731 -0.009267 -0.625828 413 S 35 Z -0.237111 -0.011823 0.004295 414 S 35 XX -0.164565 -0.005343 -0.519670 415 S 35 YY -0.062563 -0.002810 0.554017 416 S 35 ZZ 0.227127 0.008153 -0.034347 417 S 35 XY 0.510370 0.010613 -0.101405 418 S 35 XZ 0.230952 0.005725 -0.398231 419 S 35 YZ 0.301445 0.007948 0.357757 420 S 35 XX 0.253429 0.007266 0.658449 421 S 35 YY 0.091102 0.004371 -0.698675 422 S 35 ZZ -0.344531 -0.011637 0.040226 423 S 35 XY -0.777103 -0.014943 0.124156 424 S 35 XZ -0.352020 -0.007738 0.503599 425 S 35 YZ -0.468163 -0.011133 -0.457986 426 C 36 S 0.002736 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0.004124 0.000422 452 C 37 ZZ 0.004827 -0.001665 -0.025436 453 C 37 XY 0.020997 -0.001406 -0.040541 454 C 37 XZ -0.001021 0.000076 0.016879 455 C 37 YZ 0.074054 0.005583 -0.000378 456 H 38 S 0.000297 0.036488 -0.002148 457 H 38 S 0.004870 0.187848 0.014130 458 H 38 X -0.001072 -0.008778 0.000409 459 H 38 Y -0.000582 -0.018910 -0.002577 460 H 38 Z -0.000183 0.006134 0.001444 461 H 39 S -0.084596 -0.001352 0.036961 462 H 39 S -0.014955 0.019415 0.187840 463 H 39 X 0.004532 -0.000619 0.008441 464 H 39 Y -0.026036 -0.003532 -0.018437 465 H 39 Z -0.015960 -0.001994 -0.006847 THIS RUN IS GOING TO DIABATIZE THE STATES, REQUIRING UPDATED CAS-CI STATES, MATCHING THE CANONICAL ORBITALS. AWAY WE GO... -------------------------------------------- PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION -------------------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 97 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 105 TOTAL NUMBER OF MOLECULAR ORBITALS = 105 TOTAL NUMBER OF ATOMIC ORBITALS = 465 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 ------------------------------- ------------------------------ DISTRIBUTED DATA TRANSFORMATION PROGRAM WRITTEN BY G. FLETCHER ------------------------------- ------------------------------ THE DISTRIBUTED MEMORY REQUIRED FOR THIS STEP IS MEMDDI= 634 MWORDS CREATING DISTRIBUTED STORAGE FOR [OCC OCC|OCC OCC] INTEGRALS CREATING WORKSPACE OF SIZE VVOO FOR 30 PROCESSORS, THE REPLICATED MEMORY NEEDED IS 4429979 WORDS. SCHWARZ INEQUALITY OVERHEAD: 87802 INTEGRALS, T= 0.00 DIRECT 4-INDEX TRANSFORMATION SCHWARZ INEQUALITY TEST SKIPPED 270299292 INTEGRAL BLOCKS ----- FROZEN CORE ENERGY = -4856.4553266476 ... END OF INTEGRAL TRANSFORMATION ... CPU 0: STEP CPU TIME= 3913.97 TOTAL CPU TIME= 3983.8 ( 66.4 MIN) TOTAL WALL CLOCK TIME= 5415.1 SECONDS, CPU UTILIZATION IS 73.57% ----------------------- ---------------------------- GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE ----------------------- ---------------------------- GROUP=C1 NPRT= 0 FORS= T INTACT= F FOCI= F MXNINT= 50000 SOCI= F MXNEME= 10000 IEXCIT= 0 -CORE- -INTERNAL- -EXTERNAL- NFZC= 0 NDOC= 4 NEXT= 0 NMCC= 97 NAOS= 0 NFZV= 0 NBOS= 0 NALP= 0 NVAL= 4 THE MAXIMUM ELECTRON EXCITATION WILL BE 8 SYMMETRIES FOR THE 97 CORE, 8 ACTIVE, 0 EXTERNAL MO-S ARE CORE= A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A ACTIVE= A A A A A A A A DOC DOC DOC DOC VAL VAL VAL VAL MOLECULAR CHARGE = 0 NUMBER OF ALPHA ELECTRONS = 101 NUMBER OF BETA ELECTRONS = 101 THE ELECTRONIC STATE IS 1-A THE DISTINCT ROW TABLE HAS 55 ROWS. THE WAVEFUNCTION CONTAINS 1764 WALKS (CSF-S). TOTAL NUMBER OF INTEGRALS = 814 NUMBER OF INTEGRALS/GROUP = 814 NUMBER OF INTEGRAL GROUPS = 1 MAXIMUM RECORD SIZES ARE 1764 FOR UNIT 11 1764 FOR UNIT 12 30001 FOR UNIT 15 30001 FOR UNIT 16 ...... END OF -DRT- GENERATION ...... CPU 0: STEP CPU TIME= 1.97 TOTAL CPU TIME= 3985.7 ( 66.4 MIN) TOTAL WALL CLOCK TIME= 5417.0 SECONDS, CPU UTILIZATION IS 73.58% ------------------------ GUGA-CI INTEGRAL SORTING ------------------------ 55726 WORDS NEEDED TO SORT 814 GUGA INTEGRALS IN MEMORY 998503926 WORDS ARE AVAILABLE CHOOSING IN-MEMORY SORTING... IN CORE ALGORITHM SORTED 36 NON-ZERO 1E- INTEGRALS IN CORE ALGORITHM SORTED 666 NON-ZERO 2E- INTEGRALS ...... END OF INTEGRAL SORTING ...... CPU 0: STEP CPU TIME= 0.21 TOTAL CPU TIME= 3986.0 ( 66.4 MIN) TOTAL WALL CLOCK TIME= 5417.2 SECONDS, CPU UTILIZATION IS 73.58% ------------------------- --------------------------------------- ENERGY MATRIX CALCULATION WRITTEN BY B.R.BROOKS,W.D.LAIDIG,P.SAXE ------------------------- --------------------------------------- COMPUTING THE HAMILTONIAN FOR THE 1764 CSF-S... 347575 IS THE TOTAL NUMBER OF GENERATED LOOPS 347575 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM 0 WERE CREATED IMPLICITLY 340905 IS THE TOTAL NUMBER OF PROCESSED LOOPS 7507 DIAGONAL LOOPS ARE STORED ON WORK15 IN 1 BUFFERS OF 10000 ELEMENTS. 333398 OFF DIAGONAL LOOPS ARE STORED ON WORK16 IN 2 BUFFERS OF 10000 ELEMENTS. ...... END OF ENERGY MATRIX CALCULATION ...... CPU 0: STEP CPU TIME= 0.04 TOTAL CPU TIME= 3986.0 ( 66.4 MIN) TOTAL WALL CLOCK TIME= 5417.3 SECONDS, CPU UTILIZATION IS 73.58% ----------------------------------------- DAVIDSON METHOD CI-MATRIX DIAGONALIZATION WRITTEN BY STEVE ELBERT ----------------------------------------- NUMBER OF STATES REQUESTED = 8 MAX. NUMB. OF EXPAN. VEC = 30 MAX. NUMB. IMPROVED STATES = 8 MAX. NUMB. OF ITERATIONS = 120 CONVERGENCE CRITERION = 1.0E-06 CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY NUMBER OF WORDS AVAILABLE = 998503926 NUMBER OF WORDS USED = 1732788 ENERGY MATRIX BUFFER SIZE = 10000 ITER. NO.JUST IMPROVED ENERGY AND STATE 0 50(MAX.TOL.STATE) -2043.637591366 1 -2043.309450960 2 -2043.274357301 3 -2043.270164262 4 -2043.259130040 5 -2043.203984976 6 -2043.189896904 7 -2043.177946030 8 1 8 0.74682447 7 -2043.687955901 1 -2043.368267605 2 -2043.322630323 3 -2043.298794861 4 -2043.294543074 5 -2043.256703830 6 -2043.249277618 7 -2043.246206535 8 2 8 0.65438541 4 -2043.694021662 1 -2043.434698376 2 -2043.381451171 3 -2043.356651010 4 -2043.346997034 5 -2043.332405091 6 -2043.306543089 7 -2043.294924787 8 3 8 0.72898828 4 -2043.694773049 1 -2043.476084101 2 -2043.419621185 3 -2043.412038365 4 -2043.393520579 5 -2043.383640917 6 -2043.376345967 7 -2043.361330709 8 4 8 0.52362405 6 -2043.694857664 1 -2043.499181757 2 -2043.474601765 3 -2043.450306777 4 -2043.434948905 5 -2043.425106799 6 -2043.404290665 7 -2043.395566926 8 5 8 0.27763375 5 -2043.694866052 1 -2043.518384060 2 -2043.497288517 3 -2043.481257699 4 -2043.473109117 5 -2043.445839365 6 -2043.415269841 7 -2043.411725732 8 6 8 0.09572605 2 -2043.694866885 1 -2043.525768029 2 -2043.499858522 3 -2043.484052156 4 -2043.479715992 5 -2043.449443765 6 -2043.417599726 7 -2043.414593125 8 7 8 0.06804755 7 -2043.694867083 1 -2043.527747428 2 -2043.500418515 3 -2043.485106455 4 -2043.481362392 5 -2043.450214122 6 -2043.419042993 7 -2043.416077660 8 8 8 0.07004551 7 -2043.694867107 1 -2043.528107347 2 -2043.500508146 3 -2043.485351488 4 -2043.481643417 5 -2043.451204972 6 -2043.420146239 7 -2043.416631935 8 9 8 0.05253622 7 -2043.694867110 1 -2043.528189931 2 -2043.500530688 3 -2043.485417332 4 -2043.481725460 5 -2043.451453312 6 -2043.420982131 7 -2043.416801693 8 10 8 0.03332246 7 -2043.694867110 1 -2043.528211565 2 -2043.500536378 3 -2043.485432832 4 -2043.481754052 5 -2043.451514718 6 -2043.421380683 7 -2043.416865871 8 11 8 0.01510012 7 -2043.694867110 1 -2043.528216446 2 -2043.500537695 3 -2043.485435843 4 -2043.481760267 5 -2043.451527529 6 -2043.421486795 7 -2043.416882159 8 12 8 0.01268998 7 -2043.694867110 1 -2043.528218719 2 -2043.500538306 3 -2043.485437079 4 -2043.481762704 5 -2043.451530349 6 -2043.421540232 7 -2043.416890667 8 13 8 0.00932794 7 -2043.694867110 1 -2043.528220054 2 -2043.500538483 3 -2043.485437468 4 -2043.481763497 5 -2043.451533749 6 -2043.421571851 7 -2043.416895606 8 14 7 0.00504143 7 -2043.694867110 1 -2043.528220497 2 -2043.500538528 3 -2043.485437565 4 -2043.481763723 5 -2043.451534770 6 -2043.421583051 7 -2043.416897753 8 15 7 0.00594231 7 -2043.694867110 1 -2043.528220758 2 -2043.500538549 3 -2043.485437620 4 -2043.481763878 5 -2043.451535160 6 -2043.421592397 7 -2043.416900187 8 16 7 0.00551312 7 -2043.694867110 1 -2043.528220898 2 -2043.500538556 3 -2043.485437643 4 -2043.481763942 5 -2043.451535620 6 -2043.421601462 7 -2043.416903192 8 17 7 0.00520211 7 -2043.694867110 1 -2043.528220976 2 -2043.500538559 3 -2043.485437651 4 -2043.481763968 5 -2043.451535861 6 -2043.421611154 7 -2043.416908229 8 18 7 0.00244125 7 -2043.694867110 1 -2043.528220988 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535894 6 -2043.421614324 7 -2043.416910515 8 19 7 0.00157097 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535901 6 -2043.421615513 7 -2043.416911513 8 20 7 0.00063090 7 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615720 7 -2043.416911667 8 21 7 0.00056378 7 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615830 7 -2043.416911718 8 22 7 0.00031539 7 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615873 7 -2043.416911734 8 23 6 0.00015254 7 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615888 7 -2043.416911739 8 24 3 0.00010051 7 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615892 7 -2043.416911741 8 25 3 0.00013311 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615895 7 -2043.416911744 8 26 3 0.00010108 7 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615898 7 -2043.416911746 8 27 3 0.00008004 7 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615900 7 -2043.416911747 8 28 3 0.00004584 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615901 7 -2043.416911748 8 29 3 0.00007019 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615902 7 -2043.416911749 8 30 2 0.00003112 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615902 7 -2043.416911750 8 31 2 0.00004117 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615902 7 -2043.416911750 8 32 2 0.00003028 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615902 7 -2043.416911750 8 33 2 0.00002648 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615902 7 -2043.416911751 8 34 2 0.00002717 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615902 7 -2043.416911751 8 35 2 0.00001998 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615902 7 -2043.416911751 8 36 2 0.00002677 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615902 7 -2043.416911751 8 37 2 0.00002000 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615902 7 -2043.416911751 8 38 2 0.00000927 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615902 7 -2043.416911751 8 39 2 0.00000537 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615902 7 -2043.416911751 8 40 2 0.00000354 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615902 7 -2043.416911751 8 41 2 0.00000266 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615902 7 -2043.416911751 8 42 2 0.00000164 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615902 7 -2043.416911751 8 43 1 0.00000080 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615902 7 -2043.416911751 8 SOLUTION FOUND WITH INDIRECT METHOD STATE # 1 ENERGY = -2043.694867110 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 0.935130 22220000 15 -0.069854 02220002 35 -0.052361 02220011 60 -0.054788 22020020 106 0.071939 22210100 119 -0.084486 12210101 192 -0.066872 22110110 316 -0.085817 22200200 320 -0.052385 22020200 504 0.072718 12211001 890 0.065272 22201100 891 0.094355 22111100 1275 -0.077265 22202000 1279 -0.051197 22022000 STATE # 2 ENERGY = -2043.528220990 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 -0.051100 22220000 16 0.171079 22210010 106 0.140943 22210100 107 -0.110076 22120100 491 0.853313 22211000 492 -0.245995 22121000 493 0.058558 21221000 502 -0.053696 22111001 522 0.061934 02211002 577 0.101258 22111010 580 -0.065165 22021010 632 0.054347 22011020 713 0.062321 12201101 890 0.080257 22201100 893 -0.053817 12211100 1065 0.060525 22101200 1071 0.053569 22011200 1275 0.100089 22202000 1276 0.077537 22112000 STATE # 3 ENERGY = -2043.500538560 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 2 0.100659 22210001 6 -0.052997 22200002 16 0.102987 22210010 17 0.141128 22120010 106 0.297032 22210100 109 -0.190638 12220100 119 -0.076863 12210101 317 0.055533 22110200 320 0.052144 22020200 491 0.082854 22211000 492 0.649564 22121000 493 -0.056379 21221000 494 0.212444 12221000 497 -0.056796 12211001 507 0.095321 12121001 510 0.053646 02221001 528 0.050958 02121002 576 -0.069512 22201010 580 0.115725 22021010 701 -0.168244 22111100 890 -0.143691 22201100 893 -0.081370 12211100 899 0.084002 02221100 946 -0.050161 22011110 1065 -0.051443 22101200 1275 0.347666 22202000 1276 -0.056897 22112000 1278 0.073031 12212000 1279 -0.091997 22022000 1281 0.052413 12122000 STATE # 4 ENERGY = -2043.485437653 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 2 0.239454 22210001 3 0.102788 22120001 6 -0.051266 22200002 15 0.065541 02220002 16 0.188207 22210010 18 -0.088460 21220010 26 -0.058762 22200011 109 -0.188679 12220100 316 0.133520 22200200 325 -0.063691 02220200 491 -0.106991 22211000 492 -0.274998 22121000 493 -0.415277 21221000 494 0.519667 12221000 501 -0.061248 22201001 504 0.105551 12211001 535 -0.052459 12121010 577 -0.054896 22111010 578 -0.056751 21211010 580 -0.067394 22021010 701 0.082045 22111100 890 -0.154576 22201100 891 -0.114617 22111100 899 0.108673 02221100 1067 -0.053242 12201200 1275 -0.099877 22202000 1276 0.164128 22112000 1277 0.104917 21212000 1278 0.138353 12212000 1279 0.086768 22022000 1280 -0.056815 21122000 1284 -0.074343 02222000 STATE # 5 ENERGY = -2043.481763972 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 2 0.163385 22210001 4 -0.065566 21220001 18 0.139456 21220010 108 0.103909 21220100 109 -0.086559 12220100 316 0.064805 22200200 491 -0.118227 22211000 492 -0.125954 22121000 493 0.750647 21221000 494 0.347719 12221000 504 0.055886 12211001 530 0.059132 01221002 576 -0.052413 22201010 578 0.054731 21211010 638 -0.051264 21021020 702 -0.062618 21211100 716 0.057818 11211101 773 -0.051149 21111110 890 -0.062013 22201100 891 -0.088971 22111100 895 0.108320 21121100 899 0.057865 02221100 1066 -0.070649 21201200 1277 -0.160349 21212000 1278 0.068918 12212000 1280 0.116694 21122000 STATE # 6 ENERGY = -2043.451535902 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 3 -0.075935 22120001 16 0.095185 22210010 17 0.188362 22120010 18 0.067329 21220010 19 -0.052268 12220010 106 -0.295514 22210100 107 0.218051 22120100 109 -0.106921 12220100 122 -0.065343 12120101 146 0.054688 22110110 195 0.056102 22020110 316 0.141595 22200200 317 -0.074078 22110200 318 -0.058511 21210200 320 -0.147653 22020200 491 0.227015 22211000 492 0.412141 22121000 493 0.072110 21221000 501 -0.060458 22201001 504 0.082507 12211001 532 -0.051956 21211010 576 0.152126 22201010 577 -0.084264 22111010 701 0.246197 22111100 715 0.052531 12111101 890 0.121681 22201100 891 0.061912 22111100 894 -0.062228 22021100 896 -0.070772 12121100 1065 -0.062443 22101200 1275 -0.375960 22202000 1276 0.234934 22112000 1279 0.242137 22022000 1280 0.054127 21122000 1285 -0.053717 22102001 1456 0.082105 22012100 STATE # 7 ENERGY = -2043.421615902 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 3 -0.078692 22120001 4 0.054697 21220001 5 -0.090455 12220001 6 0.061356 22200002 16 -0.225171 22210010 17 -0.071574 22120010 18 -0.052536 21220010 19 0.092728 12220010 29 0.051367 12210011 106 -0.257437 22210100 107 0.128551 22120100 108 -0.301458 21220100 109 0.210441 12220100 116 -0.087085 22200101 146 -0.059603 22110110 191 0.070305 22200110 192 -0.092993 22110110 316 -0.151305 22200200 318 0.160389 21210200 319 -0.052809 12210200 321 0.056355 21120200 325 0.056512 02220200 491 0.141674 22211000 492 0.095993 22121000 493 -0.079890 21221000 494 0.326813 12221000 497 0.052947 12211001 504 0.066413 12211001 509 0.059593 11221001 531 0.125383 22111010 576 -0.139855 22201010 577 0.080532 22111010 578 0.099673 21211010 580 0.103045 22021010 582 0.055650 12121010 584 0.065112 11221010 701 -0.052717 22111100 702 -0.182003 21211100 703 -0.103784 12211100 704 -0.068690 21121100 890 0.193320 22201100 892 0.092854 21211100 1275 -0.071195 22202000 1276 -0.059148 22112000 1277 -0.319138 21212000 1278 0.124539 12212000 1280 -0.188062 21122000 STATE # 8 ENERGY = -2043.416911751 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 2 -0.216975 22210001 3 -0.141448 22120001 5 -0.099745 12220001 6 0.069607 22200002 7 0.053864 22110002 15 -0.058578 02220002 16 0.083551 22210010 18 0.051063 21220010 19 0.106801 12220010 26 0.051703 22200011 107 -0.122655 22120100 108 0.188475 21220100 109 0.451264 12220100 112 -0.054867 12210101 119 0.103846 12210101 191 -0.170818 22200110 316 -0.153887 22200200 317 -0.107971 22110200 318 -0.088612 21210200 319 -0.051641 12210200 325 0.094412 02220200 492 0.102075 22121000 494 0.294365 12221000 501 -0.135447 22201001 505 0.055309 22021001 509 -0.063715 11221001 531 -0.135200 22111010 535 -0.055977 12121010 576 0.055472 22201010 578 -0.062559 21211010 582 0.109178 12121010 702 0.148602 21211100 703 -0.149692 12211100 705 0.077010 12121100 890 -0.139725 22201100 891 0.153624 22111100 892 -0.069243 21211100 894 0.115465 22021100 1276 0.078199 22112000 1277 0.227227 21212000 1278 0.187289 12212000 1280 0.156197 21122000 1281 -0.122465 12122000 ...... END OF CI-MATRIX DIAGONALIZATION ...... CPU 0: STEP CPU TIME= 0.39 TOTAL CPU TIME= 3986.4 ( 66.4 MIN) TOTAL WALL CLOCK TIME= 5417.7 SECONDS, CPU UTILIZATION IS 73.58% FREEING DISTRIBUTED STORAGE FOR [OCC OCC|OCC OCC] INTEGRALS .....DONE WITH MCSCF ITERATIONS..... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 3986.4 ( 66.4 MIN) TOTAL WALL CLOCK TIME= 5417.7 SECONDS, CPU UTILIZATION IS 73.58% ****************************************** DETERMINATION OF DIABATIC STATES BASED ON CASSCF WAVE FUNCTIONS PROGRAM WRITTEN BY H.NAKAMURA, D.G.TRUHLAR ****************************************** ======= INPUT VALUES OF $DIABAT ======= PARAMETER FOR SYMMETRY OF DMOS: DMOSYM= F PARAMETER FOR REFERENCE GEOMETRY MOS: REFMOS= T (IF TRUE, $DFMVEC INPUT REQUIRED) PARAMETER FOR DOMINANT CSF SELECTION REFGRP= T (IF TRUE, $REFCSF AND PERHAPS $REFQD INPUT REQUIRED) PARAMETERS FOR ADIABATIC STATE SELECTION: NGRST= 0 WITH BLOCK WEIGHTING 0.000 IN 3-FOLD'S NO TERM NDIAST= 8 WITH BLOCK WEIGHTING 1.000 IN 3-FOLD'S NO TERM NEXST= 0 WITH BLOCK WEIGHTING 0.000 IN 3-FOLD'S NO TERM NOTE: MCSCF FOUND 8 STATES OF DESIRED SPIN. NOTE: MCSCF WEIGHTED THE FIRST 8 STATES. PARAMETERS FOR 3-FOLD WAY'S D3 FUNCTION SA-NO TERM SS-ON TERM TDM TERM ALPHAN= 2.00 ALPHAR= 1.00 ALPHAT= 0.50 PARAMETERS FOR 3-FOLD-WAY OR 4-FOLD-WAY ITERS: MAXIT= 200 CONVTH= 1.00E-06 REFERENCE STATE SELECTION THRESHOLD SLCTTH=0.050 PARAMETERS FOR FINE TUNING THE 4-FOLD WAY: NUMBER OF RESOLUTION MOS NDLAP= 0 (PRE-4-FOLD WAY STEP, USING $DPSVEC) NMLAP= 8 (FOUR-FOLD WAY STEP, USING $DIAVEC) ORIENT= F (IF TRUE, PROVIDE $LCLDC IF NDLAP>0, $LCLVL IF NMLAP>0) IN CASE PRE-FOUR-FOLD WAY IS USED (NDLAP>0), ELECTRON OCCUPANCY THRESHOLDS TO SEPARATE FIL/DIF/VIR ACTIVE SPACE RESOLUTION > THDOC= 1.800 WILL BE "DOC" PART OF ACTIVE SPACE (IF PRE-4-FOLD) < THVIR= 0.200 WILL BE "VIR" PART OF ACTIVE SPACE (IF 4-FOLD) BETWEEN THESE IS THE "VAL" PART OF ACTIVE SPACE. ACTIVE SPACE CHARACTERIZATION FOR THE FOUR-FOLD WAY: (KEYWORD MOSLAB) 1 1 1 1 1 1 1 1 ORBITAL AND STATE SIZES FOR DIABATIZATION: NUMBER OF FILLED ORBITALS= 97 NUMBER OF ACTIVE ORBITALS= 8 (THESE WILL BE TURNED INTO DMOS) NUMBER OF MOLECULAR ORBITALS= 438 NUMBER OF ATOMIC ORBITALS= 465 NUMBER OF ELECTRONIC STATES OF CORRECT SPIN: 8 NUMBER OF STATES USED DURING DMO GENERATION: 8 NUMBER OF STATES TO BE DIABATIZED: 8 ------------------------------------------------- MCQDPT ADIABATIC ENERGIES WILL BE COMPUTED USING CANONICALIZED FILLED AND EXTERNAL MO'S (CANONC) AND CAS-BASED DMO'S FOR THE ACTIVE SPACE. FIRST STAGE IS CAS DMO GENERATION (PRINTING CAS DIABATIZATION INFORMATION), THEN MCQDPT WILL RUN, AND THEN MCQDPT DIABATIZATION WILL BE PERFORMED. ------------------------------------------------- CREATING STATE-SPECIFIC DENSITY MATRICES AND TRANSITION DENSITY MATRICES, FOR THE 8 ELECTRONIC STATES INCLUDED IN THE DMO GENERATION: STATE ENERGY WEIGHT IN MCSCF WEIGHT IN DMO 1 -2043.6948671102 0.125 0.125 2 -2043.5282209897 0.125 0.125 3 -2043.5005385596 0.125 0.125 4 -2043.4854376531 0.125 0.125 5 -2043.4817639724 0.125 0.125 6 -2043.4515359023 0.125 0.125 7 -2043.4216159023 0.125 0.125 8 -2043.4169117515 0.125 0.125 .... DONE WITH SS-1PDM AND TDM .... CPU 0: STEP CPU TIME= 0.03 TOTAL CPU TIME= 3986.4 ( 66.4 MIN) TOTAL WALL CLOCK TIME= 5417.7 SECONDS, CPU UTILIZATION IS 73.58% READING REFERENCE GEOMETRY'S $DFMVEC ORBITAL INPUT GROUP ADJUSTING $DFMVEC TO STANDARD PHASE: 8 ORBS. ----USER PROVIDED $DFMVEC--- 1 2 3 4 5 1 C 1 S -0.000316 0.000274 0.000350 -0.000101 -0.000318 2 C 1 S -0.001723 0.000206 0.001321 -0.003157 0.003679 3 C 1 S 0.000233 -0.004078 -0.000701 0.002967 0.000233 4 C 1 X -0.006736 0.061250 0.057938 0.061958 -0.044049 5 C 1 Y -0.011166 0.057238 0.056271 0.047029 -0.025195 6 C 1 Z 0.011257 -0.096860 -0.099548 -0.101824 0.074226 7 C 1 X -0.009768 0.045825 0.060790 0.052067 -0.042711 8 C 1 Y -0.009904 0.046726 0.052744 0.039789 -0.014758 9 C 1 Z 0.011147 -0.065105 -0.103687 -0.102352 0.094741 10 C 1 XX 0.000689 -0.012158 -0.000667 -0.002816 -0.000766 11 C 1 YY -0.001007 -0.013598 0.007926 -0.000170 0.002019 12 C 1 ZZ 0.000318 0.025757 -0.007259 0.002986 -0.001253 13 C 1 XY -0.000746 -0.015532 0.004959 -0.003811 0.005513 14 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XX 0.002793 0.003464 0.001572 146 C 10 YY -0.004936 -0.002635 -0.002790 147 C 10 ZZ 0.002144 -0.000829 0.001218 148 C 10 XY -0.001861 -0.000556 -0.000311 149 C 10 XZ 0.001349 0.001778 0.000290 150 C 10 YZ 0.004021 -0.000227 0.002288 151 C 11 S -0.000768 -0.000341 -0.000407 152 C 11 S 0.000256 -0.025241 0.002172 153 C 11 S 0.003637 -0.036793 0.006532 154 C 11 X -0.003831 0.017168 -0.005198 155 C 11 Y -0.005346 0.044815 -0.004419 156 C 11 Z 0.010415 0.036952 -0.004341 157 C 11 X -0.008642 -0.010774 0.000817 158 C 11 Y 0.015854 0.054835 0.000743 159 C 11 Z 0.006593 0.019612 -0.000522 160 C 11 XX 0.001657 -0.004035 0.002410 161 C 11 YY -0.003610 -0.003835 -0.001065 162 C 11 ZZ 0.001953 0.007870 -0.001345 163 C 11 XY 0.001441 -0.003270 0.001470 164 C 11 XZ 0.000752 -0.009754 0.003106 165 C 11 YZ -0.005036 -0.015096 0.001840 166 F 12 S 0.000396 0.000322 0.000426 167 F 12 S -0.010581 -0.010398 -0.002396 168 F 12 S -0.031687 -0.031826 -0.011517 169 F 12 X -0.023267 -0.014898 -0.004162 170 F 12 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0.000283 0.000149 0.000087 221 F 15 YY -0.000360 -0.000433 -0.000055 222 F 15 ZZ 0.000077 0.000284 -0.000032 223 F 15 XY 0.000093 -0.000625 0.000152 224 F 15 XZ 0.000121 0.000158 0.000021 225 F 15 YZ -0.000088 0.000403 -0.000026 226 C 16 S 0.000323 0.000101 -0.000026 227 C 16 S -0.004070 -0.005784 -0.001608 228 C 16 S -0.020302 -0.018548 -0.005498 229 C 16 X 0.000295 -0.006389 -0.008508 230 C 16 Y -0.009533 -0.005527 0.005152 231 C 16 Z -0.008278 -0.001139 0.009742 232 C 16 X 0.003835 -0.002583 -0.019743 233 C 16 Y -0.010979 -0.001330 0.019503 234 C 16 Z -0.011279 -0.002133 0.028678 235 C 16 XX -0.013881 -0.000355 0.010915 236 C 16 YY 0.004969 0.000560 -0.003713 237 C 16 ZZ 0.008912 -0.000205 -0.007203 238 C 16 XY 0.006116 0.000519 -0.004383 239 C 16 XZ 0.008990 -0.000171 -0.007376 240 C 16 YZ 0.006901 -0.000674 -0.006239 241 H 17 S 0.004694 0.005733 0.001151 242 H 17 S 0.010235 0.014940 0.003232 243 H 17 X 0.000124 -0.000244 -0.000388 244 H 17 Y -0.000227 0.000137 0.000276 245 H 17 Z -0.000629 -0.000143 0.000367 246 H 18 S -0.047067 -0.001474 0.038949 247 H 18 S -0.075955 0.002922 0.044749 248 H 18 X -0.001177 -0.000539 0.000398 249 H 18 Y -0.000045 -0.000327 -0.000429 250 H 18 Z -0.000086 -0.000089 -0.000039 251 C 19 S -0.000028 0.000071 -0.000091 252 C 19 S -0.002929 -0.005501 0.000214 253 C 19 S -0.004049 -0.012352 0.002315 254 C 19 X 0.003073 0.002723 -0.000179 255 C 19 Y -0.001564 -0.008833 0.001255 256 C 19 Z 0.000124 0.006438 -0.000848 257 C 19 X -0.003893 -0.003486 -0.001635 258 C 19 Y -0.001407 -0.005402 0.001589 259 C 19 Z 0.007458 0.007090 0.001818 260 C 19 XX 0.002491 -0.004340 0.001449 261 C 19 YY -0.000508 0.001337 -0.000360 262 C 19 ZZ -0.001983 0.003002 -0.001088 263 C 19 XY 0.000919 -0.002155 0.000585 264 C 19 XZ -0.001834 0.002808 -0.001006 265 C 19 YZ 0.001451 -0.001380 0.000662 266 H 20 S -0.010085 0.012557 -0.004903 267 H 20 S -0.022014 0.018155 -0.010336 268 H 20 X 0.000264 -0.000498 0.000103 269 H 20 Y -0.000125 0.000282 -0.000079 270 H 20 Z 0.000309 -0.000165 0.000099 271 H 21 S 0.008314 -0.016697 0.004929 272 H 21 S 0.024751 -0.011842 0.009573 273 H 21 X -0.000110 0.001017 -0.000174 274 H 21 Y -0.000048 -0.000527 0.000053 275 H 21 Z 0.000012 0.000260 -0.000045 276 H 22 S 0.001976 0.005706 -0.000496 277 H 22 S 0.007894 0.012563 0.001313 278 H 22 X 0.000113 0.000245 -0.000027 279 H 22 Y 0.000136 0.000121 0.000044 280 H 22 Z -0.000067 0.000193 -0.000045 281 C 23 S 0.000462 -0.001915 0.000206 282 C 23 S 0.002826 0.001923 -0.001322 283 C 23 S 0.002608 0.030658 -0.001076 284 C 23 X -0.009090 -0.003044 -0.001107 285 C 23 Y 0.004001 0.007505 0.005485 286 C 23 Z 0.012598 0.001767 0.008070 287 C 23 X -0.020576 0.001742 -0.020534 288 C 23 Y -0.004800 -0.004418 0.026609 289 C 23 Z 0.041427 -0.008294 0.040386 290 C 23 XX -0.006703 -0.002158 -0.008681 291 C 23 YY -0.000639 -0.000788 -0.002270 292 C 23 ZZ 0.007342 0.002946 0.010951 293 C 23 XY 0.005848 0.001361 0.009429 294 C 23 XZ 0.002598 0.001081 0.002629 295 C 23 YZ -0.000088 0.000653 -0.000118 296 H 24 S 0.010272 0.008258 0.014121 297 H 24 S 0.008858 0.025125 0.004816 298 H 24 X -0.000278 0.000117 0.000269 299 H 24 Y -0.000030 -0.000924 -0.000153 300 H 24 Z -0.000183 -0.001032 -0.000588 301 H 25 S 0.021234 0.005655 0.027241 302 H 25 S -0.002380 0.005446 0.027095 303 H 25 X 0.001287 -0.000563 -0.000698 304 H 25 Y -0.000016 0.000623 -0.000093 305 H 25 Z 0.000768 -0.000327 -0.000873 306 H 26 S -0.032427 -0.014619 -0.041812 307 H 26 S -0.031192 -0.037600 -0.041733 308 H 26 X -0.000612 0.001149 0.001607 309 H 26 Y -0.000228 -0.001202 -0.000212 310 H 26 Z -0.000318 0.000747 0.000703 311 C 27 S 0.000914 0.000218 -0.000987 312 C 27 S 0.004855 0.003404 0.001809 313 C 27 S -0.010767 0.010343 0.021084 314 C 27 X 0.002701 0.009457 -0.004895 315 C 27 Y 0.003105 0.013065 0.003898 316 C 27 Z 0.008011 -0.017977 0.004179 317 C 27 X 0.002327 0.020249 -0.005850 318 C 27 Y -0.006737 0.024287 0.003560 319 C 27 Z 0.018404 -0.043007 0.013651 320 C 27 XX 0.004432 -0.008753 0.002094 321 C 27 YY 0.000488 -0.002305 0.000965 322 C 27 ZZ -0.004919 0.011058 -0.003059 323 C 27 XY 0.004896 -0.008429 0.002205 324 C 27 XZ -0.000308 0.003753 -0.000425 325 C 27 YZ -0.001091 0.001097 -0.001151 326 H 28 S -0.001701 0.017248 0.000572 327 H 28 S 0.024316 0.006275 -0.004399 328 H 28 X -0.000122 0.000106 0.000423 329 H 28 Y -0.001131 -0.000964 0.000057 330 H 28 Z 0.000048 0.000546 -0.000302 331 H 29 S 0.020765 -0.047558 0.014208 332 H 29 S 0.042696 -0.039097 0.016382 333 H 29 X 0.000159 -0.002268 0.000495 334 H 29 Y 0.000078 -0.000840 0.000223 335 H 29 Z 0.000091 -0.001130 -0.000382 336 H 30 S -0.017870 0.030775 -0.012731 337 H 30 S -0.026023 0.022921 -0.012514 338 H 30 X 0.000598 0.000944 0.000061 339 H 30 Y 0.000467 0.000565 0.000022 340 H 30 Z 0.000087 0.001362 -0.000203 341 H 31 S 0.044036 -0.002478 -0.039473 342 H 31 S 0.081990 0.002435 -0.042329 343 H 31 X 0.000315 0.000007 -0.000111 344 H 31 Y 0.000344 0.000040 -0.000061 345 H 31 Z 0.000692 0.000014 -0.000469 346 F 32 S -0.000178 -0.000391 0.000129 347 F 32 S -0.003126 -0.002460 -0.001385 348 F 32 S -0.003569 0.000347 -0.004432 349 F 32 X 0.010476 0.004612 0.004066 350 F 32 Y 0.010523 0.006634 0.005892 351 F 32 Z -0.002510 -0.002276 -0.001083 352 F 32 X 0.011567 0.006592 0.004866 353 F 32 Y 0.007578 0.004935 0.005142 354 F 32 Z -0.000699 -0.001470 -0.000454 355 F 32 XX -0.000111 0.000040 -0.000043 356 F 32 YY 0.000207 0.000030 0.000086 357 F 32 ZZ -0.000096 -0.000070 -0.000043 358 F 32 XY 0.000311 0.000178 0.000111 359 F 32 XZ -0.000107 -0.000047 -0.000044 360 F 32 YZ -0.000150 0.000022 -0.000063 361 F 33 S -0.000098 0.000377 -0.000072 362 F 33 S 0.002805 -0.000650 0.001446 363 F 33 S 0.008208 -0.006658 0.004115 364 F 33 X 0.001671 -0.003499 0.002176 365 F 33 Y -0.010891 0.002537 -0.006188 366 F 33 Z -0.004587 0.004800 -0.002881 367 F 33 X 0.002363 -0.001383 0.002308 368 F 33 Y -0.009311 0.002761 -0.005257 369 F 33 Z -0.005539 0.004342 -0.002620 370 F 33 XX 0.000165 0.000074 0.000099 371 F 33 YY -0.000289 0.000038 -0.000161 372 F 33 ZZ 0.000123 -0.000113 0.000062 373 F 33 XY -0.000247 -0.000363 -0.000028 374 F 33 XZ 0.000355 0.000185 0.000114 375 F 33 YZ 0.000118 0.000039 0.000062 376 S 34 S 0.000506 -0.000005 0.000127 377 S 34 S 0.003075 -0.001181 0.000904 378 S 34 S -0.005356 -0.024963 0.002865 379 S 34 S -0.043380 -0.060962 -0.004655 380 S 34 X 0.000629 -0.000702 0.000448 381 S 34 Y -0.000043 -0.001943 0.000173 382 S 34 Z -0.000330 0.002447 -0.000400 383 S 34 X 0.041129 -0.015501 0.010041 384 S 34 Y 0.018599 -0.061964 0.013251 385 S 34 Z -0.032446 0.107230 -0.023470 386 S 34 X 0.073037 -0.030699 0.022728 387 S 34 Y 0.040297 -0.071220 0.021199 388 S 34 Z -0.048284 0.168255 -0.036865 389 S 34 XX 0.010813 -0.018770 0.006137 390 S 34 YY 0.001755 -0.001211 0.000659 391 S 34 ZZ -0.012568 0.019980 -0.006796 392 S 34 XY 0.002835 -0.019525 0.003947 393 S 34 XZ -0.003427 0.010205 -0.002089 394 S 34 YZ 0.002324 -0.002562 0.001016 395 S 34 XX 0.001988 -0.003566 0.001179 396 S 34 YY 0.000349 -0.000028 0.000063 397 S 34 ZZ -0.002337 0.003594 -0.001242 398 S 34 XY 0.000521 -0.003560 0.000699 399 S 34 XZ -0.000546 0.001952 -0.000360 400 S 34 YZ 0.000383 -0.000419 0.000166 401 S 35 S 0.000064 0.000192 -0.000069 402 S 35 S -0.000414 0.000152 -0.000756 403 S 35 S -0.019490 -0.023005 -0.006106 404 S 35 S -0.048542 -0.069067 -0.010686 405 S 35 X -0.000005 -0.001016 -0.000154 406 S 35 Y -0.000916 -0.000489 0.000258 407 S 35 Z -0.000518 -0.000184 0.000129 408 S 35 X 0.029978 -0.030260 -0.008125 409 S 35 Y -0.074922 -0.016236 0.003632 410 S 35 Z -0.111299 -0.030382 0.000212 411 S 35 X 0.078176 -0.035048 -0.017736 412 S 35 Y -0.124841 -0.017131 0.008601 413 S 35 Z -0.216725 -0.064868 0.004644 414 S 35 XX -0.012280 -0.005630 -0.023017 415 S 35 YY -0.015832 0.004370 0.025356 416 S 35 ZZ 0.028112 0.001260 -0.002339 417 S 35 XY 0.023831 0.012353 0.002121 418 S 35 XZ -0.000682 0.004585 0.022881 419 S 35 YZ -0.004091 0.002064 0.021779 420 S 35 XX -0.002464 -0.001005 -0.003982 421 S 35 YY -0.002909 0.000707 0.004337 422 S 35 ZZ 0.005373 0.000298 -0.000355 423 S 35 XY 0.004416 0.002196 0.000309 424 S 35 XZ -0.000023 0.000874 0.003921 425 S 35 YZ -0.000835 0.000301 0.003695 426 C 36 S 0.000531 0.000075 -0.000002 427 C 36 S -0.001706 -0.003130 0.000699 428 C 36 S -0.025066 -0.013376 -0.009902 429 C 36 X 0.008913 0.017427 0.000030 430 C 36 Y -0.002221 0.003201 0.000695 431 C 36 Z -0.001367 -0.008529 -0.001277 432 C 36 X 0.011928 0.049459 -0.009915 433 C 36 Y -0.023920 0.016765 -0.013158 434 C 36 Z 0.009152 -0.050386 0.004215 435 C 36 XX -0.007221 0.015324 -0.004086 436 C 36 YY 0.003017 -0.005622 0.001579 437 C 36 ZZ 0.004204 -0.009702 0.002507 438 C 36 XY -0.001907 0.005342 -0.001521 439 C 36 XZ 0.003845 -0.011505 0.002827 440 C 36 YZ -0.003052 0.010451 -0.002367 441 C 37 S -0.000980 -0.000299 0.000671 442 C 37 S -0.004492 -0.003725 0.000529 443 C 37 S 0.023287 -0.008034 -0.001081 444 C 37 X 0.088463 -0.031247 -0.204042 445 C 37 Y -0.104217 0.017224 0.213032 446 C 37 Z -0.152473 0.028790 0.311980 447 C 37 X 0.107267 -0.029342 -0.211424 448 C 37 Y -0.113189 0.003438 0.220072 449 C 37 Z -0.183163 0.023811 0.323826 450 C 37 XX 0.017607 0.002716 0.001457 451 C 37 YY -0.002673 -0.000569 -0.006700 452 C 37 ZZ -0.014934 -0.002148 0.005242 453 C 37 XY -0.009574 -0.001665 0.002897 454 C 37 XZ -0.010873 -0.003287 -0.002784 455 C 37 YZ -0.009074 -0.003546 -0.003805 456 H 38 S 0.002810 0.002670 0.000225 457 H 38 S 0.000316 0.005052 -0.003346 458 H 38 X 0.000246 0.000558 0.000242 459 H 38 Y 0.000069 0.000147 0.000120 460 H 38 Z -0.000179 -0.000295 -0.000041 461 H 39 S 0.000594 0.003747 0.000629 462 H 39 S 0.012538 0.006705 0.000357 463 H 39 X 0.003483 -0.000817 -0.005677 464 H 39 Y -0.004093 0.000162 0.005757 465 H 39 Z -0.005842 0.000368 0.008342 READING $DIAVEC RESOLUTION ORBITAL INPUT GROUP ADJUSTING $DIAVEC TO STANDARD PHASE: 8 ORBS. ----TRANSFORMED (STANDARD ORIENTATION) $DIAVEC--- 1 2 3 4 5 1 C 1 S -0.000246 0.000317 0.000353 -0.000069 -0.000391 2 C 1 S -0.001202 0.000054 0.001264 -0.002885 0.004565 3 C 1 S -0.000642 -0.004600 -0.001731 0.002556 0.000487 4 C 1 X -0.008139 0.073884 0.054562 0.063780 -0.054453 5 C 1 Y -0.010991 0.068312 0.053099 0.049566 -0.031147 6 C 1 Z 0.013380 -0.117608 -0.093367 -0.104469 0.091709 7 C 1 X -0.010013 0.056970 0.056978 0.053775 -0.052971 8 C 1 Y -0.009497 0.056073 0.049072 0.041840 -0.018081 9 C 1 Z 0.014036 -0.083757 -0.095214 -0.102902 0.117033 10 C 1 XX 0.000583 -0.013313 -0.001253 -0.003611 -0.000940 11 C 1 YY -0.000946 -0.014194 0.006262 -0.001410 0.002543 12 C 1 ZZ 0.000364 0.027507 -0.005009 0.005022 -0.001603 13 C 1 XY -0.000533 -0.016716 0.003569 -0.004939 0.006838 14 C 1 XZ -0.000637 0.002760 0.002690 0.001966 0.000571 15 C 1 YZ 0.000310 0.005173 -0.004355 -0.001921 0.002092 16 C 2 S 0.000614 0.000008 -0.002250 -0.000326 0.001426 17 C 2 S 0.002889 -0.003623 -0.007455 -0.004724 0.015506 18 C 2 S -0.005304 -0.003207 0.019212 -0.010374 0.022766 19 C 2 X 0.029525 -0.043327 -0.150951 -0.087006 -0.009240 20 C 2 Y 0.031294 -0.044797 -0.155258 -0.083576 -0.046828 21 C 2 Z -0.051578 0.077870 0.259795 0.144634 0.079196 22 C 2 X 0.028984 -0.044224 -0.128765 -0.069611 -0.025184 23 C 2 Y 0.019820 -0.052375 -0.130061 -0.064218 -0.034179 24 C 2 Z -0.034701 0.063557 0.192884 0.122744 0.110997 25 C 2 XX 0.001196 -0.013053 0.000487 0.001215 -0.009785 26 C 2 YY -0.002885 -0.004589 0.015274 0.005881 -0.003193 27 C 2 ZZ 0.001689 0.017643 -0.015761 -0.007096 0.012977 28 C 2 XY -0.002616 -0.009709 0.012470 0.000750 -0.001033 29 C 2 XZ 0.001178 0.006560 0.002485 0.011439 -0.021318 30 C 2 YZ -0.001092 -0.001405 -0.005169 -0.013402 0.030748 31 C 3 S 0.000388 0.000258 -0.001942 0.000149 -0.000540 32 C 3 S 0.000586 -0.001293 -0.000330 -0.003222 0.021853 33 C 3 S 0.002676 -0.007636 -0.002048 -0.010216 0.083123 34 C 3 X 0.019929 0.060255 -0.157636 -0.088655 0.099252 35 C 3 Y 0.018051 0.047101 -0.137107 -0.088830 0.124054 36 C 3 Z -0.039051 -0.084479 0.237487 0.119970 -0.132885 37 C 3 X 0.009711 0.046037 -0.118652 -0.068698 0.118752 38 C 3 Y 0.014946 0.028655 -0.098235 -0.055362 0.132682 39 C 3 Z -0.031547 -0.066237 0.160090 0.101777 -0.165614 40 C 3 XX 0.000657 0.011357 -0.005969 -0.001119 0.003118 41 C 3 YY 0.003357 -0.011569 -0.014594 -0.008915 -0.005542 42 C 3 ZZ -0.004014 0.000212 0.020564 0.010034 0.002424 43 C 3 XY 0.002887 -0.001402 -0.011062 -0.006071 0.001947 44 C 3 XZ 0.001493 -0.010063 -0.001963 -0.001480 -0.000657 45 C 3 YZ -0.000947 0.010700 0.006905 0.006413 0.003425 46 C 4 S 0.001474 -0.000667 -0.001481 0.001744 0.001139 47 C 4 S 0.004267 0.000607 -0.004088 0.007145 0.016135 48 C 4 S -0.008851 0.011500 0.011151 -0.005664 0.017444 49 C 4 X -0.068551 0.056958 0.071688 -0.137738 0.030135 50 C 4 Y 0.074184 -0.050853 -0.076575 0.149645 -0.055349 51 C 4 Z 0.111010 -0.065324 -0.112897 0.225486 -0.085019 52 C 4 X -0.046314 0.042510 0.068722 -0.125020 0.043053 53 C 4 Y 0.041685 -0.055166 -0.066998 0.125627 -0.036567 54 C 4 Z 0.066660 -0.044614 -0.084280 0.186923 -0.119908 55 C 4 XX -0.005357 -0.002352 -0.004004 -0.000887 -0.008112 56 C 4 YY -0.015125 0.003418 0.003013 -0.010095 -0.004495 57 C 4 ZZ 0.020483 -0.001066 0.000991 0.010982 0.012607 58 C 4 XY 0.013021 -0.003279 -0.003463 0.004149 -0.000772 59 C 4 XZ -0.003120 -0.003227 -0.003570 -0.008266 -0.021516 60 C 4 YZ -0.004393 -0.003996 -0.004901 -0.008615 -0.029855 61 C 5 S 0.000248 0.000161 0.000578 -0.000445 -0.000495 62 C 5 S -0.001109 0.002359 0.003135 0.000712 0.006394 63 C 5 S -0.004367 -0.002172 -0.000699 0.000463 0.010021 64 C 5 X -0.081620 -0.035369 -0.070848 0.134853 0.094811 65 C 5 Y 0.082296 0.046981 0.081696 -0.133665 -0.074394 66 C 5 Z 0.124344 0.062191 0.111065 -0.210948 -0.151599 67 C 5 X -0.043569 -0.029450 -0.054438 0.109854 0.092404 68 C 5 Y 0.048317 0.039084 0.062287 -0.106004 -0.055713 69 C 5 Z 0.064687 0.044841 0.078699 -0.178347 -0.168845 70 C 5 XX -0.014547 -0.003971 -0.008165 0.008642 -0.001513 71 C 5 YY -0.009128 0.001346 -0.000299 -0.001123 0.002553 72 C 5 ZZ 0.023675 0.002625 0.008464 -0.007519 -0.001040 73 C 5 XY 0.014154 0.000146 0.004209 -0.006096 -0.006369 74 C 5 XZ 0.004553 0.002014 0.004147 -0.005289 0.001232 75 C 5 YZ 0.001506 0.000785 0.001937 -0.004842 -0.002091 76 C 6 S 0.001507 -0.000914 -0.001218 0.000508 -0.000346 77 C 6 S 0.002689 0.005648 0.000071 0.002522 0.023046 78 C 6 S -0.000831 0.011480 0.007646 0.011817 0.094739 79 C 6 X -0.158636 0.030480 0.011629 -0.111961 -0.097257 80 C 6 Y 0.155633 -0.013598 -0.010088 0.119514 0.134828 81 C 6 Z 0.225657 -0.037930 -0.030627 0.155865 0.126747 82 C 6 X -0.110423 0.030213 0.006145 -0.081292 -0.119938 83 C 6 Y 0.098975 -0.019397 -0.016399 0.078929 0.131348 84 C 6 Z 0.153685 -0.006326 -0.017354 0.122262 0.149403 85 C 6 XX 0.015939 0.000579 0.004987 -0.001240 0.004759 86 C 6 YY -0.002207 -0.005874 -0.011905 0.017841 -0.007642 87 C 6 ZZ -0.013733 0.005295 0.006918 -0.016601 0.002883 88 C 6 XY -0.007562 0.002400 0.004428 -0.008962 -0.000324 89 C 6 XZ -0.008395 -0.003112 -0.007933 0.006429 -0.003011 90 C 6 YZ -0.007228 -0.003692 -0.006128 0.008983 -0.004712 91 C 7 S -0.001393 0.001150 0.001676 0.000978 0.003023 92 C 7 S 0.004859 -0.006702 -0.020246 -0.007209 -0.003752 93 C 7 S 0.030488 -0.017513 -0.029663 -0.012372 -0.080605 94 C 7 X 0.015813 -0.027597 -0.054153 -0.013646 -0.056590 95 C 7 Y -0.010256 -0.003282 0.010064 -0.010572 -0.016880 96 C 7 Z 0.003951 -0.075485 -0.093921 -0.063310 -0.307552 97 C 7 X 0.010872 -0.035812 -0.035626 0.004488 -0.068663 98 C 7 Y -0.011116 -0.005395 -0.005095 -0.043367 -0.048938 99 C 7 Z -0.001653 -0.059322 -0.086627 -0.065820 -0.398071 100 C 7 XX 0.004883 -0.005256 -0.005541 0.009877 0.003858 101 C 7 YY -0.007961 0.005911 0.009600 -0.016222 0.006273 102 C 7 ZZ 0.003079 -0.000655 -0.004060 0.006346 -0.010131 103 C 7 XY 0.001580 -0.000385 -0.001656 0.004489 -0.001309 104 C 7 XZ -0.007610 0.001471 0.007670 -0.020030 0.031112 105 C 7 YZ -0.003920 0.001229 0.003115 -0.010150 0.001875 106 C 8 S -0.000236 -0.000536 0.001285 -0.000051 -0.002505 107 C 8 S 0.008020 -0.006810 -0.011189 0.016050 -0.006464 108 C 8 S 0.004588 0.018920 -0.022249 0.007572 0.025887 109 C 8 X -0.023380 0.010545 0.039384 -0.041333 0.060444 110 C 8 Y -0.009068 0.007120 0.019976 -0.003117 0.004057 111 C 8 Z -0.037679 -0.021166 0.038018 -0.121675 0.309100 112 C 8 X -0.006354 0.009132 0.037618 -0.023044 0.067712 113 C 8 Y -0.007091 0.009284 0.032329 0.019949 0.027139 114 C 8 Z -0.031824 -0.011734 0.026731 -0.131881 0.404527 115 C 8 XX 0.002249 -0.002439 -0.011129 -0.006018 0.004319 116 C 8 YY -0.003773 0.005457 0.017872 0.008709 0.005088 117 C 8 ZZ 0.001524 -0.003018 -0.006743 -0.002691 -0.009407 118 C 8 XY -0.000767 0.001494 0.004162 0.002606 0.002727 119 C 8 XZ -0.002317 0.009077 0.017793 0.011615 0.030336 120 C 8 YZ 0.001837 -0.004228 -0.010417 -0.007951 -0.002268 121 C 9 S 0.000100 -0.000088 -0.000410 -0.002758 0.001517 122 C 9 S -0.009166 0.007103 0.016187 -0.020318 0.020882 123 C 9 S -0.016860 0.018014 0.049347 0.009082 0.050438 124 C 9 X -0.004478 0.003210 0.006777 -0.007217 0.003475 125 C 9 Y 0.024011 -0.014210 -0.035695 0.038580 -0.020127 126 C 9 Z -0.001383 -0.004150 -0.007311 -0.010440 -0.050122 127 C 9 X 0.004043 0.006550 0.013555 0.002038 0.007156 128 C 9 Y 0.016325 -0.007640 -0.018606 0.009858 -0.034473 129 C 9 Z -0.002579 -0.000114 0.000979 -0.007630 -0.030079 130 C 9 XX 0.001243 0.000287 -0.000580 0.000617 0.000148 131 C 9 YY -0.001408 0.000886 0.002815 0.001301 0.006805 132 C 9 ZZ 0.000165 -0.001173 -0.002234 -0.001918 -0.006953 133 C 9 XY -0.000517 0.001124 0.001787 0.001259 0.004681 134 C 9 XZ -0.000023 -0.004209 -0.004819 -0.005973 -0.015061 135 C 9 YZ -0.000361 0.004365 0.005919 0.004653 0.022245 136 C 10 S 0.000577 0.001392 0.000984 0.002253 0.000777 137 C 10 S 0.005840 0.001968 -0.006671 0.009570 0.000066 138 C 10 S 0.004109 -0.019577 -0.034760 -0.010787 -0.014772 139 C 10 X -0.000520 -0.002792 -0.011945 -0.014220 -0.028835 140 C 10 Y -0.003768 -0.000745 0.006157 -0.002567 -0.000827 141 C 10 Z -0.003140 0.000418 0.005956 -0.004703 0.004626 142 C 10 X 0.002276 -0.004743 -0.002294 -0.012873 -0.039682 143 C 10 Y -0.004562 0.004661 0.014021 0.004118 0.006214 144 C 10 Z 0.000100 0.000480 0.001172 -0.001907 0.004642 145 C 10 XX 0.002057 -0.001385 -0.003981 0.001905 -0.000581 146 C 10 YY -0.002302 0.000715 0.003398 -0.004061 0.001398 147 C 10 ZZ 0.000245 0.000670 0.000583 0.002156 -0.000817 148 C 10 XY -0.000134 0.000288 -0.000291 -0.000056 -0.001396 149 C 10 XZ -0.000301 0.000441 0.001172 0.000490 0.003174 150 C 10 YZ 0.000912 0.000806 0.000163 0.003724 0.000053 151 C 11 S 0.000061 0.000219 0.000598 0.000088 -0.000771 152 C 11 S -0.005714 0.008837 0.023084 0.008839 -0.000224 153 C 11 S -0.012022 0.014678 0.032323 0.012901 0.011920 154 C 11 X 0.000459 -0.005191 -0.006772 -0.010738 0.011452 155 C 11 Y 0.016365 -0.020944 -0.056764 -0.015944 -0.018962 156 C 11 Z -0.002729 -0.002095 0.002395 -0.014959 0.050126 157 C 11 X -0.000206 -0.009558 -0.004463 -0.010766 0.001250 158 C 11 Y 0.009032 -0.004116 -0.025713 0.003266 0.004059 159 C 11 Z -0.002053 0.001686 0.001515 -0.005589 0.034660 160 C 11 XX 0.001780 0.001962 -0.001368 0.005837 -0.007090 161 C 11 YY -0.000590 -0.000719 0.000246 -0.001105 -0.004728 162 C 11 ZZ -0.001190 -0.001243 0.001122 -0.004733 0.011817 163 C 11 XY 0.000466 0.000009 0.000231 0.002278 -0.002038 164 C 11 XZ 0.001725 0.000878 -0.000543 0.006788 -0.011185 165 C 11 YZ 0.002438 0.000431 -0.002594 0.007979 -0.023053 166 F 12 S -0.000069 0.000048 0.000044 0.000351 0.000417 167 F 12 S 0.000909 -0.003469 -0.005559 -0.003130 -0.019812 168 F 12 S 0.002944 -0.007719 -0.012912 -0.010997 -0.054697 169 F 12 X -0.002327 -0.011909 -0.014517 -0.011474 -0.033185 170 F 12 Y -0.008915 0.015043 0.023939 0.000306 0.048999 171 F 12 Z 0.004022 -0.007675 -0.011213 -0.006444 -0.038339 172 F 12 X -0.002154 -0.010300 -0.013270 -0.010391 -0.034129 173 F 12 Y -0.008954 0.013910 0.022271 -0.000017 0.049039 174 F 12 Z 0.003288 -0.005551 -0.008863 -0.006049 -0.032367 175 F 12 XX -0.000104 -0.000035 -0.000086 0.000053 -0.000250 176 F 12 YY -0.000071 0.000160 0.000308 -0.000058 0.000808 177 F 12 ZZ 0.000175 -0.000125 -0.000222 0.000004 -0.000558 178 F 12 XY -0.000020 -0.000089 -0.000233 0.000104 -0.000437 179 F 12 XZ 0.000035 -0.000140 -0.000094 -0.000136 0.000277 180 F 12 YZ 0.000195 0.000040 -0.000099 0.000432 -0.000054 181 F 13 S -0.000183 0.000166 0.000388 -0.000114 0.000332 182 F 13 S 0.001048 0.002594 0.003870 -0.001159 0.012388 183 F 13 S 0.005607 0.002727 0.002611 -0.001246 0.026819 184 F 13 X -0.001163 0.007923 0.004959 0.014104 0.035303 185 F 13 Y -0.005656 -0.008022 -0.006793 0.001412 -0.028370 186 F 13 Z -0.005396 0.000892 0.002811 -0.002077 0.004244 187 F 13 X 0.000438 0.004923 0.002267 0.010967 0.029972 188 F 13 Y -0.005750 -0.006263 -0.004828 -0.000372 -0.024127 189 F 13 Z -0.004675 0.001245 0.002849 0.000528 0.004579 190 F 13 XX -0.000116 0.000096 0.000057 -0.000258 -0.000149 191 F 13 YY -0.000039 -0.000106 -0.000111 0.000415 -0.000322 192 F 13 ZZ 0.000155 0.000010 0.000054 -0.000157 0.000471 193 F 13 XY 0.000001 -0.000148 -0.000312 0.000629 0.000606 194 F 13 XZ -0.000140 -0.000036 -0.000001 0.000065 -0.000196 195 F 13 YZ -0.000273 0.000291 0.000486 -0.000454 0.000828 196 F 14 S -0.000049 0.000031 0.000128 -0.000031 -0.000080 197 F 14 S 0.001582 0.005032 -0.002870 0.005964 -0.014050 198 F 14 S 0.004206 0.009848 -0.008488 0.012992 -0.034923 199 F 14 X -0.006702 0.010782 0.006451 -0.014943 0.037308 200 F 14 Y -0.008633 -0.013947 0.019580 -0.014584 0.036890 201 F 14 Z 0.000271 -0.009082 -0.000407 -0.002769 -0.006517 202 F 14 X -0.005286 0.008985 0.005458 -0.012444 0.034625 203 F 14 Y -0.007976 -0.011376 0.019484 -0.012555 0.033996 204 F 14 Z 0.000402 -0.006615 -0.000435 -0.000921 -0.006764 205 F 14 XX 0.000038 -0.000327 -0.000009 -0.000055 0.000193 206 F 14 YY -0.000046 -0.000055 0.000106 -0.000080 0.000283 207 F 14 ZZ 0.000008 0.000381 -0.000098 0.000134 -0.000477 208 F 14 XY -0.000137 0.000860 0.000414 0.000173 0.000755 209 F 14 XZ 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-0.000747 430 C 36 Y -0.004501 0.003780 -0.000534 431 C 36 Z 0.001197 -0.010274 0.000590 432 C 36 X 0.013784 0.060014 -0.011364 433 C 36 Y -0.031302 0.019453 -0.018227 434 C 36 Z 0.014250 -0.061305 0.006705 435 C 36 XX -0.009925 0.018535 -0.005521 436 C 36 YY 0.004103 -0.006814 0.002119 437 C 36 ZZ 0.005822 -0.011721 0.003402 438 C 36 XY -0.002657 0.006448 -0.001992 439 C 36 XZ 0.005308 -0.013928 0.003642 440 C 36 YZ -0.004215 0.012661 -0.002976 441 C 37 S -0.001111 -0.000391 0.000669 442 C 37 S -0.005453 -0.004668 0.000027 443 C 37 S 0.027171 -0.009180 0.000117 444 C 37 X 0.088192 -0.038364 -0.231945 445 C 37 Y -0.106761 0.020984 0.241021 446 C 37 Z -0.155954 0.035100 0.352955 447 C 37 X 0.111541 -0.036958 -0.242740 448 C 37 Y -0.119367 0.005304 0.253745 449 C 37 Z -0.194371 0.030267 0.372534 450 C 37 XX 0.021107 0.003198 0.003870 451 C 37 YY -0.003109 -0.001007 -0.009865 452 C 37 ZZ -0.017998 -0.002191 0.005995 453 C 37 XY -0.011502 -0.001809 0.003179 454 C 37 XZ -0.013044 -0.004094 -0.005000 455 C 37 YZ -0.010913 -0.004460 -0.006187 456 H 38 S 0.003702 0.003267 0.000618 457 H 38 S 0.000831 0.005948 -0.003809 458 H 38 X 0.000235 0.000691 0.000255 459 H 38 Y 0.000009 0.000183 0.000097 460 H 38 Z -0.000102 -0.000354 0.000027 461 H 39 S 0.000924 0.004616 0.000587 462 H 39 S 0.015116 0.008560 0.001196 463 H 39 X 0.003612 -0.000943 -0.006303 464 H 39 Y -0.004349 0.000126 0.006305 465 H 39 Z -0.006184 0.000345 0.009125 ------------------------------------- MAXIMIZING D3 FUNCTION ------------------------------------- SWEEP VALUE PROGRESS 0 289.82003 1 290.17098 0.35094796 2 290.17172 0.00074523 3 290.17172 0.00000000 THE ROTATION OF 1-TH SYMMETRY BLOCK IS DONE ADJUSTING 8 THREE-FOLD WAY ORBITALS TO STANDARD PHASE ------------------------------------------------------- APPLYING THE FOUR-FOLD WAY FOR VAL (TYPE 1) CANDIDATES. ------------------------------------------------------- DMO CHARACTERIZATION FOR THE MAXIMUM OVERLAP WITH REFERENCE MO'S (MORMO) STEP, I.E. ACTIVE SPACE LABELS FOR ALL DMO'S: (SEE KEYWORD MOSLAB) 1 1 1 1 1 1 1 1 ------------------------------------------- MAXIMIZING MORMO OVERLAP TERM ------------------------------------------- SWEEP VALUE PROGRESS 0 2.28924 1 2.42046 0.13121836 2 2.42118 0.00072242 3 2.42118 0.00000341 4 2.42118 0.00000000 THE ROTATION OF 1-TH BLOCK IS DONE ------------------------------------- MAXIMIZING D3 FUNCTION ------------------------------------- SWEEP VALUE PROGRESS ADJUSTING 8 FOUR-FOLD WAY ORBITALS TO STANDARD PHASE OVERLAP MATRIX BETWEEN SYMMETRICALLY ORTHOGONALIZED REFERENCE ORBITALS AND DIABATIC MOLECULAR ORBITALS (ROWS= ORTH. $DFMVEC, COLS= DMO'S) 1 2 3 4 5 1 0.5381776 -0.0034465 -0.0180075 0.0454447 -0.0501507 2 -0.0091777 0.5229538 -0.0586368 -0.0036663 0.0211952 3 -0.0228717 -0.0683339 0.5481262 0.0442776 0.1007040 4 0.0456257 -0.0004735 0.0472476 0.5092011 -0.0390408 5 -0.0175443 0.0150397 0.0497817 -0.0225535 0.5782202 6 -0.0438985 0.0155212 0.0374858 0.0384822 0.0800647 7 -0.0223414 0.0116120 0.0351366 -0.0329491 0.1411955 8 0.0528970 0.0175368 0.0278701 0.0366398 0.0235309 6 7 8 1 -0.0519002 -0.0460868 0.0587160 2 0.0127454 0.0157954 0.0128470 3 0.0533056 0.0588889 0.0354408 4 0.0426782 -0.0496061 0.0458668 5 0.0565092 0.1232599 0.0226746 6 0.4284971 0.0233049 0.0012305 7 0.0188814 0.5124883 -0.0084195 8 -0.0007126 -0.0136881 0.3976448 DMO'S HAVE NOW BEEN CREATED FROM 8 ACTIVE MOS: PRE-4-FOLD WAY FIXED 0 ACTIVE MOS ($DPSVEC) 4-FOLD WAY FIXED 8 ACTIVE MOS ($DIAVEC) DMO ORDERING FIXED BY 8 REFERENCE MOS ($DFMVEC) DMO'S DO NOT HAVE A DIAGONAL DENSITY MATRIX, OF COURSE, BUT THEIR DENSITY'S DIAGONAL ELEMENTS, PRINTED BELOW, ARE AN INDICATION OF THEIR OCCUPANCY. ------------------------------------ CAS-SCF DIABATIC MOLECULAR ORBITALS STATE AVERAGED "OCCUPANCIES" ARE SHOWN ------------------------------------ 1 2 3 4 5 2.0000 2.0000 2.0000 2.0000 2.0000 A A A A A 1 C 1 S -0.000013 -0.000004 0.000003 0.000010 -0.000005 2 C 1 S -0.000030 -0.000007 0.000006 0.000017 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DONE PREPARING DIABATIC MOLECULAR ORBITALS .... CPU 0: STEP CPU TIME= 0.70 TOTAL CPU TIME= 3987.1 ( 66.5 MIN) TOTAL WALL CLOCK TIME= 5418.4 SECONDS, CPU UTILIZATION IS 73.58% ---- REGENERATING CAS-CI STATES OVER DMO'S ---- -------------------------------------------- PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION -------------------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 97 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 105 TOTAL NUMBER OF MOLECULAR ORBITALS = 105 TOTAL NUMBER OF ATOMIC ORBITALS = 465 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 ------------------------------- ------------------------------ DISTRIBUTED DATA TRANSFORMATION PROGRAM WRITTEN BY G. FLETCHER ------------------------------- ------------------------------ THE DISTRIBUTED MEMORY REQUIRED FOR THIS STEP IS MEMDDI= 634 MWORDS CREATING DISTRIBUTED STORAGE FOR [OCC OCC|OCC OCC] INTEGRALS CREATING WORKSPACE OF SIZE VVOO FOR 30 PROCESSORS, THE REPLICATED MEMORY NEEDED IS 4429979 WORDS. SCHWARZ INEQUALITY OVERHEAD: 87802 INTEGRALS, T= 0.00 DIRECT 4-INDEX TRANSFORMATION SCHWARZ INEQUALITY TEST SKIPPED 270299292 INTEGRAL BLOCKS ----- FROZEN CORE ENERGY = -4856.4553266476 ... END OF INTEGRAL TRANSFORMATION ... CPU 0: STEP CPU TIME= 23.85 TOTAL CPU TIME= 4011.0 ( 66.8 MIN) TOTAL WALL CLOCK TIME= 5442.4 SECONDS, CPU UTILIZATION IS 73.70% ----------------------- ---------------------------- GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE ----------------------- ---------------------------- GROUP=C1 NPRT= 0 FORS= T INTACT= F FOCI= F MXNINT= 50000 SOCI= F MXNEME= 10000 IEXCIT= 0 -CORE- -INTERNAL- -EXTERNAL- NFZC= 0 NDOC= 4 NEXT= 0 NMCC= 97 NAOS= 0 NFZV= 0 NBOS= 0 NALP= 0 NVAL= 4 THE MAXIMUM ELECTRON EXCITATION WILL BE 8 SYMMETRIES FOR THE 97 CORE, 8 ACTIVE, 0 EXTERNAL MO-S ARE CORE= A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A ACTIVE= A A A A A A A A DOC DOC DOC DOC VAL VAL VAL VAL MOLECULAR CHARGE = 0 NUMBER OF ALPHA ELECTRONS = 101 NUMBER OF BETA ELECTRONS = 101 THE ELECTRONIC STATE IS 1-A THE DISTINCT ROW TABLE HAS 55 ROWS. THE WAVEFUNCTION CONTAINS 1764 WALKS (CSF-S). TOTAL NUMBER OF INTEGRALS = 814 NUMBER OF INTEGRALS/GROUP = 814 NUMBER OF INTEGRAL GROUPS = 1 MAXIMUM RECORD SIZES ARE 1764 FOR UNIT 11 1764 FOR UNIT 12 30001 FOR UNIT 15 30001 FOR UNIT 16 ...... END OF -DRT- GENERATION ...... CPU 0: STEP CPU TIME= 1.98 TOTAL CPU TIME= 4012.9 ( 66.9 MIN) TOTAL WALL CLOCK TIME= 5444.4 SECONDS, CPU UTILIZATION IS 73.71% ------------------------ GUGA-CI INTEGRAL SORTING ------------------------ 55726 WORDS NEEDED TO SORT 814 GUGA INTEGRALS IN MEMORY 999999999 WORDS ARE AVAILABLE CHOOSING IN-MEMORY SORTING... IN CORE ALGORITHM SORTED 36 NON-ZERO 1E- INTEGRALS IN CORE ALGORITHM SORTED 666 NON-ZERO 2E- INTEGRALS ...... END OF INTEGRAL SORTING ...... CPU 0: STEP CPU TIME= 0.22 TOTAL CPU TIME= 4013.2 ( 66.9 MIN) TOTAL WALL CLOCK TIME= 5444.6 SECONDS, CPU UTILIZATION IS 73.71% ------------------------- --------------------------------------- ENERGY MATRIX CALCULATION WRITTEN BY B.R.BROOKS,W.D.LAIDIG,P.SAXE ------------------------- --------------------------------------- COMPUTING THE HAMILTONIAN FOR THE 1764 CSF-S... 347575 IS THE TOTAL NUMBER OF GENERATED LOOPS 347575 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM 0 WERE CREATED IMPLICITLY 340905 IS THE TOTAL NUMBER OF PROCESSED LOOPS 7507 DIAGONAL LOOPS ARE STORED ON WORK15 IN 1 BUFFERS OF 10000 ELEMENTS. 333398 OFF DIAGONAL LOOPS ARE STORED ON WORK16 IN 2 BUFFERS OF 10000 ELEMENTS. ...... END OF ENERGY MATRIX CALCULATION ...... CPU 0: STEP CPU TIME= 0.04 TOTAL CPU TIME= 4013.2 ( 66.9 MIN) TOTAL WALL CLOCK TIME= 5444.6 SECONDS, CPU UTILIZATION IS 73.71% ----------------------------------------- DAVIDSON METHOD CI-MATRIX DIAGONALIZATION WRITTEN BY STEVE ELBERT ----------------------------------------- NUMBER OF STATES REQUESTED = 8 MAX. NUMB. OF EXPAN. VEC = 30 MAX. NUMB. IMPROVED STATES = 8 MAX. NUMB. OF ITERATIONS = 120 CONVERGENCE CRITERION = 1.0E-06 CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY NUMBER OF WORDS AVAILABLE = 999999999 NUMBER OF WORDS USED = 1732788 ENERGY MATRIX BUFFER SIZE = 10000 ITER. NO.JUST IMPROVED ENERGY AND STATE 0 50(MAX.TOL.STATE) -2043.624708127 1 -2043.299680738 2 -2043.270961061 3 -2043.256824408 4 -2043.240556662 5 -2043.195660243 6 -2043.175054986 7 -2043.166535769 8 1 8 0.79991778 8 -2043.685336494 1 -2043.362920061 2 -2043.335663862 3 -2043.304030443 4 -2043.270741418 5 -2043.255507152 6 -2043.240331143 7 -2043.233021692 8 2 8 0.64903039 2 -2043.693872914 1 -2043.411420258 2 -2043.382226759 3 -2043.355925858 4 -2043.352230204 5 -2043.329762260 6 -2043.304800475 7 -2043.297957147 8 3 8 0.55472512 3 -2043.694777350 1 -2043.471423522 2 -2043.419852649 3 -2043.410234716 4 -2043.389749049 5 -2043.379882048 6 -2043.355199834 7 -2043.336816212 8 4 8 0.52887073 4 -2043.694855825 1 -2043.490349881 2 -2043.474505943 3 -2043.430075352 4 -2043.418529289 5 -2043.405297696 6 -2043.390113715 7 -2043.383349711 8 5 8 0.34569427 5 -2043.694865778 1 -2043.500534418 2 -2043.492034344 3 -2043.471144059 4 -2043.456127290 5 -2043.441150374 6 -2043.415330274 7 -2043.401995176 8 6 8 0.17780275 2 -2043.694866847 1 -2043.517662164 2 -2043.498552019 3 -2043.483016868 4 -2043.472599623 5 -2043.446264567 6 -2043.417958608 7 -2043.405776997 8 7 8 0.12758070 2 -2043.694867082 1 -2043.526428520 2 -2043.500080106 3 -2043.484953439 4 -2043.479645901 5 -2043.449584993 6 -2043.419123688 7 -2043.408257156 8 8 8 0.14513424 8 -2043.694867107 1 -2043.527719100 2 -2043.500457186 3 -2043.485314680 4 -2043.481313268 5 -2043.451081086 6 -2043.420268603 7 -2043.413148877 8 9 8 0.07209155 8 -2043.694867110 1 -2043.527998871 2 -2043.500517857 3 -2043.485405476 4 -2043.481654902 5 -2043.451395443 6 -2043.421000045 7 -2043.415280208 8 10 8 0.04897063 8 -2043.694867110 1 -2043.528088541 2 -2043.500532083 3 -2043.485429897 4 -2043.481737132 5 -2043.451480701 6 -2043.421356471 7 -2043.416164477 8 11 8 0.02168630 8 -2043.694867110 1 -2043.528122683 2 -2043.500535509 3 -2043.485434621 4 -2043.481753308 5 -2043.451505558 6 -2043.421454257 7 -2043.416445156 8 12 8 0.02527112 8 -2043.694867110 1 -2043.528150284 2 -2043.500537382 3 -2043.485436656 4 -2043.481760833 5 -2043.451520455 6 -2043.421518848 7 -2043.416624996 8 13 8 0.01708194 8 -2043.694867110 1 -2043.528189806 2 -2043.500538232 3 -2043.485437361 4 -2043.481763200 5 -2043.451529289 6 -2043.421557196 7 -2043.416726668 8 14 7 0.00984244 8 -2043.694867110 1 -2043.528203309 2 -2043.500538422 3 -2043.485437529 4 -2043.481763667 5 -2043.451531880 6 -2043.421573513 7 -2043.416771753 8 15 7 0.01168806 8 -2043.694867110 1 -2043.528208348 2 -2043.500538508 3 -2043.485437611 4 -2043.481763880 5 -2043.451533279 6 -2043.421585872 7 -2043.416809147 8 16 7 0.01196309 8 -2043.694867110 1 -2043.528218111 2 -2043.500538548 3 -2043.485437636 4 -2043.481763946 5 -2043.451534570 6 -2043.421595929 7 -2043.416845781 8 17 7 0.01064100 8 -2043.694867110 1 -2043.528220569 2 -2043.500538558 3 -2043.485437649 4 -2043.481763968 5 -2043.451535609 6 -2043.421606542 7 -2043.416885397 8 18 7 0.00619948 8 -2043.694867110 1 -2043.528220913 2 -2043.500538559 3 -2043.485437652 4 -2043.481763972 5 -2043.451535836 6 -2043.421612664 7 -2043.416903586 8 19 7 0.00323463 8 -2043.694867110 1 -2043.528220975 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535888 6 -2043.421615189 7 -2043.416909184 8 20 7 0.00143291 8 -2043.694867110 1 -2043.528220985 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535897 6 -2043.421615618 7 -2043.416910521 8 21 7 0.00133666 8 -2043.694867110 1 -2043.528220989 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535901 6 -2043.421615786 7 -2043.416911215 8 22 7 0.00076383 8 -2043.694867110 1 -2043.528220989 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615826 7 -2043.416911465 8 23 7 0.00052132 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615862 7 -2043.416911589 8 24 7 0.00039852 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615875 7 -2043.416911656 8 25 4 0.00022064 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615880 7 -2043.416911680 8 26 4 0.00022747 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615885 7 -2043.416911694 8 27 4 0.00022446 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615890 7 -2043.416911708 8 28 4 0.00019419 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615894 7 -2043.416911720 8 29 4 0.00022997 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615899 7 -2043.416911735 8 30 4 0.00013882 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615901 7 -2043.416911743 8 31 3 0.00007509 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615902 7 -2043.416911746 8 32 2 0.00005035 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615902 7 -2043.416911748 8 33 2 0.00007310 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615902 7 -2043.416911749 8 34 2 0.00005367 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615902 7 -2043.416911750 8 35 2 0.00003300 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615902 7 -2043.416911750 8 36 2 0.00003211 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615902 7 -2043.416911750 8 37 2 0.00003597 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615902 7 -2043.416911751 8 38 2 0.00002985 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615902 7 -2043.416911751 8 39 2 0.00001694 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615902 7 -2043.416911751 8 40 2 0.00001871 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615902 7 -2043.416911751 8 41 2 0.00001420 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615902 7 -2043.416911751 8 42 2 0.00001050 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615902 7 -2043.416911751 8 43 2 0.00000847 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615902 7 -2043.416911751 8 44 2 0.00000733 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615902 7 -2043.416911751 8 45 2 0.00000514 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615902 7 -2043.416911751 8 46 2 0.00000377 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615902 7 -2043.416911751 8 47 1 0.00000154 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615902 7 -2043.416911751 8 48 1 0.00000168 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615902 7 -2043.416911751 8 49 1 0.00000091 8 -2043.694867110 1 -2043.528220990 2 -2043.500538560 3 -2043.485437653 4 -2043.481763972 5 -2043.451535902 6 -2043.421615902 7 -2043.416911751 8 SOLUTION FOUND WITH INDIRECT METHOD STATE # 1 ENERGY = -2043.694867110 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 0.898573 22220000 2 0.082985 22210001 15 -0.085505 02220002 16 -0.073758 22210010 17 -0.070523 22120010 18 -0.057316 21220010 19 0.089567 12220010 57 0.064674 22110020 60 -0.073392 22020020 106 0.107497 22210100 107 -0.068492 22120100 108 0.054372 21220100 112 0.058276 12210101 119 0.100110 12210101 122 0.053276 12120101 316 -0.090678 22200200 317 -0.052843 22110200 492 -0.128982 22121000 493 0.091625 21221000 494 0.072743 12221000 504 -0.068227 12211001 580 0.060175 22021010 890 0.064151 22201100 891 0.065035 22111100 1275 -0.066233 22202000 STATE # 2 ENERGY = -2043.528220990 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 -0.062036 22220000 2 -0.077132 22210001 16 0.086618 22210010 106 0.095313 22210100 107 -0.078646 22120100 108 0.057568 21220100 491 0.852929 22211000 492 -0.199574 22121000 493 0.163131 21221000 501 0.080055 22201001 510 -0.055503 02221001 522 0.073617 02211002 531 0.129348 22111010 533 -0.089298 12211010 534 -0.052604 21121010 576 -0.051321 22201010 577 0.057008 22111010 578 -0.062765 21211010 581 0.071273 21121010 632 0.069558 22011020 703 -0.084768 12211100 713 -0.075506 12201101 890 0.070460 22201100 891 -0.057910 22111100 1065 0.067266 22101200 1275 0.083893 22202000 STATE # 3 ENERGY = -2043.500538560 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 0.111670 22220000 2 -0.128128 22210001 3 -0.088684 22120001 6 -0.079478 22200002 17 0.056176 22120010 106 0.262328 22210100 109 -0.192654 12220100 119 0.076572 12210101 325 -0.071288 02220200 491 0.127608 22211000 492 0.570136 22121000 493 -0.285346 21221000 494 0.127016 12221000 495 0.057121 22111001 497 0.076051 12211001 501 0.086997 22201001 502 0.064855 22111001 507 -0.095370 12121001 510 -0.058418 02221001 528 0.055315 02121002 534 0.083847 21121010 535 -0.068605 12121010 580 0.056823 22021010 581 -0.071980 21121010 701 -0.150313 22111100 702 0.066154 21211100 705 -0.080396 12121100 890 -0.179238 22201100 893 -0.067207 12211100 899 0.093353 02221100 1065 -0.058104 22101200 1275 0.312348 22202000 1276 -0.080664 22112000 1278 0.058828 12212000 1279 -0.122455 22022000 1280 0.108751 21122000 1452 -0.054198 12202100 STATE # 4 ENERGY = -2043.485437653 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 2 -0.277616 22210001 3 -0.050162 22120001 6 -0.099249 22200002 7 -0.057109 22110002 15 0.084317 02220002 17 -0.075918 22120010 109 -0.204847 12220100 112 -0.113811 12210101 316 0.148228 22200200 325 -0.100897 02220200 491 -0.091624 22211000 492 -0.349902 22121000 493 -0.253202 21221000 494 0.557690 12221000 495 0.059631 22111001 499 0.058524 12121001 501 0.059887 22201001 504 -0.087263 12211001 510 -0.055366 02221001 576 0.058924 22201010 577 -0.059128 22111010 581 0.059276 21121010 701 0.072651 22111100 704 0.053717 21121100 706 0.060597 11221100 715 0.051355 12111101 890 -0.125499 22201100 891 -0.128903 22111100 894 -0.058891 22021100 899 0.139226 02221100 1275 -0.097698 22202000 1276 0.198627 22112000 1278 0.092409 12212000 1279 0.063934 22022000 1280 -0.075904 21122000 1281 -0.102708 12122000 STATE # 5 ENERGY = -2043.481763972 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 2 -0.127870 22210001 3 -0.056300 22120001 6 -0.050336 22200002 16 -0.076098 22210010 18 0.075080 21220010 108 0.079219 21220100 109 -0.103666 12220100 112 -0.059920 12210101 316 0.079024 22200200 325 -0.050986 02220200 491 -0.122167 22211000 492 0.231150 22121000 493 0.762470 21221000 494 0.267749 12221000 530 0.068177 01221002 532 -0.051255 21211010 534 -0.067096 21121010 536 -0.085992 11221010 580 -0.051878 22021010 638 -0.067482 21021020 704 -0.073995 21121100 716 -0.072607 11211101 890 -0.060475 22201100 891 -0.054435 22111100 892 0.080604 21211100 899 0.073625 02221100 1066 -0.070942 21201200 1277 -0.152925 21212000 1278 0.071620 12212000 1279 0.063175 22022000 1283 0.056486 11222000 STATE # 6 ENERGY = -2043.451535902 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 0.107656 22220000 2 -0.057614 22210001 16 0.098293 22210010 17 0.125671 22120010 106 -0.259691 22210100 107 0.176354 22120100 108 -0.061404 21220100 109 -0.117524 12220100 122 0.072815 12120101 149 0.050119 21120110 195 0.065293 22020110 316 0.097071 22200200 317 -0.074656 22110200 320 -0.106571 22020200 321 0.070745 21120200 491 0.215180 22211000 492 0.425698 22121000 493 -0.102690 21221000 494 -0.085922 12221000 497 -0.051119 12211001 504 -0.105992 12211001 531 -0.090677 22111010 576 0.157669 22201010 577 -0.154370 22111010 632 0.051380 22011020 701 0.279284 22111100 702 -0.102511 21211100 703 -0.073294 12211100 715 -0.056517 12111101 890 0.213851 22201100 894 -0.098592 22021100 895 0.100017 21121100 1065 -0.061125 22101200 1275 -0.341086 22202000 1276 0.200612 22112000 1279 0.163073 22022000 STATE # 7 ENERGY = -2043.421615902 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 2 0.127123 22210001 3 0.081742 22120001 6 0.066839 22200002 16 -0.126376 22210010 19 0.074425 12220010 106 -0.264145 22210100 108 -0.295835 21220100 109 0.213349 12220100 112 0.068460 12210101 146 -0.091722 22110110 191 0.144443 22200110 192 -0.092117 22110110 195 -0.069736 22020110 316 -0.142288 22200200 318 0.112060 21210200 319 -0.069919 12210200 325 0.082681 02220200 491 0.084694 22211000 492 0.097383 22121000 493 -0.141175 21221000 494 0.349490 12221000 501 0.104231 22201001 502 -0.062411 22111001 504 -0.057855 12211001 505 -0.071549 22021001 507 -0.059377 12121001 509 -0.070790 11221001 531 0.142105 22111010 535 -0.074401 12121010 576 -0.115786 22201010 577 0.101636 22111010 578 0.051435 21211010 579 -0.050647 12211010 580 0.095038 22021010 701 -0.063660 22111100 702 -0.193730 21211100 703 -0.082139 12211100 704 -0.086007 21121100 890 0.179297 22201100 891 0.083649 22111100 892 0.133515 21211100 895 0.075756 21121100 1067 -0.069320 12201200 1275 -0.059993 22202000 1276 -0.154423 22112000 1277 -0.233554 21212000 1278 0.153331 12212000 1279 -0.119850 22022000 1280 -0.077344 21122000 1282 0.096225 20222000 STATE # 8 ENERGY = -2043.416911751 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 -0.052555 22220000 2 0.126687 22210001 3 0.122241 22120001 4 -0.054478 21220001 6 0.100782 22200002 15 -0.063786 02220002 16 0.176905 22210010 17 0.068083 22120010 108 0.223783 21220100 109 0.407630 12220100 112 0.104766 12210101 116 0.102971 22200101 119 -0.065213 12210101 191 -0.086715 22200110 197 -0.053891 12120110 200 0.066291 02220110 316 -0.167411 22200200 317 -0.134889 22110200 322 0.054627 12120200 325 0.144101 02220200 491 0.059228 22211000 492 0.136667 22121000 494 0.316516 12221000 495 0.076825 22111001 501 0.091872 22201001 505 -0.054854 22021001 506 0.056997 21121001 509 0.068446 11221001 531 -0.110074 22111010 535 -0.116962 12121010 576 0.130770 22201010 577 -0.117428 22111010 580 -0.050559 22021010 582 0.107957 12121010 702 0.150327 21211100 703 -0.134727 12211100 704 0.055156 21121100 705 0.088580 12121100 890 -0.137164 22201100 891 0.063257 22111100 892 -0.154649 21211100 894 0.069100 22021100 895 -0.088741 21121100 897 0.052550 20221100 1276 0.173010 22112000 1277 0.166597 21212000 1278 0.141548 12212000 1280 0.100000 21122000 1281 -0.160760 12122000 1282 -0.075198 20222000 ...... END OF CI-MATRIX DIAGONALIZATION ...... CPU 0: STEP CPU TIME= 0.42 TOTAL CPU TIME= 4013.6 ( 66.9 MIN) TOTAL WALL CLOCK TIME= 5445.0 SECONDS, CPU UTILIZATION IS 73.71% FREEING DISTRIBUTED STORAGE FOR [OCC OCC|OCC OCC] INTEGRALS BEGINNING DIABATIZATION OF CAS-CI ADIABATIC STATES, WHICH WERE JUST REGENERATED USING THE DMO'S. READING MCSCF-LEVEL DOMINANT CSF INFORMATION FROM THE $REFCSF INPUT GROUP. TOTAL NO. OF IMPORTANT CSF'S IN ALL STATES= 97 CSF 1 IS DOMINANT IN STATE 1 CSF 15 IS DOMINANT IN STATE 5 CSF 57 IS DOMINANT IN STATE 1 CSF 60 IS DOMINANT IN STATE 1 CSF 106 IS DOMINANT IN STATE 8 CSF 109 IS DOMINANT IN STATE 7 CSF 119 IS DOMINANT IN STATE 1 CSF 122 IS DOMINANT IN STATE 6 CSF 316 IS DOMINANT IN STATE 7 CSF 325 IS DOMINANT IN STATE 7 CSF 504 IS DOMINANT IN STATE 6 CSF 580 IS DOMINANT IN STATE 6 CSF 890 IS DOMINANT IN STATE 6 CSF 891 IS DOMINANT IN STATE 5 CSF 1275 IS DOMINANT IN STATE 6 CSF 2 IS DOMINANT IN STATE 5 CSF 16 IS DOMINANT IN STATE 6 CSF 107 IS DOMINANT IN STATE 8 CSF 108 IS DOMINANT IN STATE 8 CSF 491 IS DOMINANT IN STATE 2 CSF 492 IS DOMINANT IN STATE 4 CSF 493 IS DOMINANT IN STATE 3 CSF 522 IS DOMINANT IN STATE 2 CSF 531 IS DOMINANT IN STATE 6 CSF 577 IS DOMINANT IN STATE 6 CSF 581 IS DOMINANT IN STATE 2 CSF 632 IS DOMINANT IN STATE 2 CSF 713 IS DOMINANT IN STATE 2 CSF 719 IS DOMINANT IN STATE 2 CSF 893 IS DOMINANT IN STATE 2 CSF 1065 IS DOMINANT IN STATE 4 CSF 1076 IS DOMINANT IN STATE 2 CSF 1276 IS DOMINANT IN STATE 6 CSF 18 IS DOMINANT IN STATE 8 CSF 530 IS DOMINANT IN STATE 3 CSF 629 IS DOMINANT IN STATE 3 CSF 638 IS DOMINANT IN STATE 3 CSF 716 IS DOMINANT IN STATE 3 CSF 897 IS DOMINANT IN STATE 3 CSF 1066 IS DOMINANT IN STATE 3 CSF 1084 IS DOMINANT IN STATE 3 CSF 1279 IS DOMINANT IN STATE 6 CSF 1282 IS DOMINANT IN STATE 8 CSF 3 IS DOMINANT IN STATE 7 CSF 17 IS DOMINANT IN STATE 4 CSF 494 IS DOMINANT IN STATE 5 CSF 497 IS DOMINANT IN STATE 6 CSF 501 IS DOMINANT IN STATE 7 CSF 507 IS DOMINANT IN STATE 6 CSF 510 IS DOMINANT IN STATE 5 CSF 528 IS DOMINANT IN STATE 4 CSF 578 IS DOMINANT IN STATE 8 CSF 701 IS DOMINANT IN STATE 6 CSF 715 IS DOMINANT IN STATE 4 CSF 899 IS DOMINANT IN STATE 5 CSF 1277 IS DOMINANT IN STATE 8 CSF 1280 IS DOMINANT IN STATE 6 CSF 4 IS DOMINANT IN STATE 7 CSF 6 IS DOMINANT IN STATE 7 CSF 7 IS DOMINANT IN STATE 5 CSF 19 IS DOMINANT IN STATE 7 CSF 112 IS DOMINANT IN STATE 5 CSF 317 IS DOMINANT IN STATE 8 CSF 499 IS DOMINANT IN STATE 6 CSF 513 IS DOMINANT IN STATE 5 CSF 639 IS DOMINANT IN STATE 5 CSF 892 IS DOMINANT IN STATE 8 CSF 1067 IS DOMINANT IN STATE 7 CSF 1278 IS DOMINANT IN STATE 7 CSF 1284 IS DOMINANT IN STATE 5 CSF 32 IS DOMINANT IN STATE 6 CSF 116 IS DOMINANT IN STATE 7 CSF 146 IS DOMINANT IN STATE 6 CSF 191 IS DOMINANT IN STATE 8 CSF 192 IS DOMINANT IN STATE 8 CSF 195 IS DOMINANT IN STATE 6 CSF 196 IS DOMINANT IN STATE 6 CSF 320 IS DOMINANT IN STATE 6 CSF 321 IS DOMINANT IN STATE 6 CSF 576 IS DOMINANT IN STATE 6 CSF 702 IS DOMINANT IN STATE 8 CSF 703 IS DOMINANT IN STATE 7 CSF 894 IS DOMINANT IN STATE 6 CSF 895 IS DOMINANT IN STATE 8 CSF 896 IS DOMINANT IN STATE 6 CSF 1281 IS DOMINANT IN STATE 6 CSF 1456 IS DOMINANT IN STATE 6 CSF 128 IS DOMINANT IN STATE 7 CSF 318 IS DOMINANT IN STATE 8 CSF 322 IS DOMINANT IN STATE 7 CSF 505 IS DOMINANT IN STATE 7 CSF 535 IS DOMINANT IN STATE 7 CSF 582 IS DOMINANT IN STATE 7 CSF 117 IS DOMINANT IN STATE 8 CSF 500 IS DOMINANT IN STATE 8 CSF 509 IS DOMINANT IN STATE 8 CSF 704 IS DOMINANT IN STATE 8 --- DMOS HAVE BROKEN ORBITAL SYMMETRY --- TO ENSURE MATCHING STATES ARE USED, COMPARING THE STATE ENERGIES BETWEEN MCSCF AND DMO-BASED CAS-CI SUITABLE STATE MATCHES WERE FOUND! --------------------------------------------------- CSF EXPANSION BASED ON DMO'S AS THE ACTIVE ORBITALS --------------------------------------------------- PRINTING ALL CI COEFFICIENTS LARGER THAN SLCTTH= 5.0E-02, EVEN IF THEY AREN'T IN THE DOMINANT CSF INPUT. ADIABATIC STATE # 1 ENERGY = -2043.694867110 CSF COEFFICIENT OCCUPANCY --- ----------- --------- 1 0.898573 22220000 2 0.082985 22210001 15 -0.085505 02220002 16 -0.073758 22210010 17 -0.070523 22120010 18 -0.057316 21220010 19 0.089567 12220010 57 0.064674 22110020 60 -0.073392 22020020 106 0.107497 22210100 107 -0.068492 22120100 108 0.054372 21220100 112 0.058276 12210101 119 0.100110 12210101 122 0.053276 12120101 316 -0.090678 22200200 317 -0.052843 22110200 492 -0.128982 22121000 493 0.091625 21221000 494 0.072743 12221000 504 -0.068227 12211001 580 0.060175 22021010 890 0.064151 22201100 891 0.065035 22111100 1275 -0.066233 22202000 ADIABATIC STATE # 2 ENERGY = -2043.528220990 CSF COEFFICIENT OCCUPANCY --- ----------- --------- 1 -0.062036 22220000 2 -0.077132 22210001 16 0.086618 22210010 106 0.095313 22210100 107 -0.078646 22120100 108 0.057568 21220100 491 0.852929 22211000 492 -0.199574 22121000 493 0.163131 21221000 501 0.080055 22201001 510 -0.055503 02221001 522 0.073617 02211002 531 0.129348 22111010 533 -0.089298 12211010 534 -0.052604 21121010 576 -0.051321 22201010 577 0.057008 22111010 578 -0.062765 21211010 581 0.071273 21121010 632 0.069558 22011020 703 -0.084768 12211100 713 -0.075506 12201101 890 0.070460 22201100 891 -0.057910 22111100 1065 0.067266 22101200 1275 0.083893 22202000 ADIABATIC STATE # 3 ENERGY = -2043.500538560 CSF COEFFICIENT OCCUPANCY --- ----------- --------- 1 0.111670 22220000 2 -0.128128 22210001 3 -0.088684 22120001 6 -0.079478 22200002 17 0.056176 22120010 106 0.262328 22210100 109 -0.192654 12220100 119 0.076572 12210101 325 -0.071288 02220200 491 0.127608 22211000 492 0.570136 22121000 493 -0.285346 21221000 494 0.127016 12221000 495 0.057121 22111001 497 0.076051 12211001 501 0.086997 22201001 502 0.064855 22111001 507 -0.095370 12121001 510 -0.058418 02221001 528 0.055315 02121002 534 0.083847 21121010 535 -0.068605 12121010 580 0.056823 22021010 581 -0.071980 21121010 701 -0.150313 22111100 702 0.066154 21211100 705 -0.080396 12121100 890 -0.179238 22201100 893 -0.067207 12211100 899 0.093353 02221100 1065 -0.058104 22101200 1275 0.312348 22202000 1276 -0.080664 22112000 1278 0.058828 12212000 1279 -0.122455 22022000 1280 0.108751 21122000 1452 -0.054198 12202100 ADIABATIC STATE # 4 ENERGY = -2043.485437653 CSF COEFFICIENT OCCUPANCY --- ----------- --------- 2 -0.277616 22210001 3 -0.050162 22120001 6 -0.099249 22200002 7 -0.057109 22110002 15 0.084317 02220002 17 -0.075918 22120010 109 -0.204847 12220100 112 -0.113811 12210101 316 0.148228 22200200 325 -0.100897 02220200 491 -0.091624 22211000 492 -0.349902 22121000 493 -0.253202 21221000 494 0.557690 12221000 495 0.059631 22111001 499 0.058524 12121001 501 0.059887 22201001 504 -0.087263 12211001 510 -0.055366 02221001 576 0.058924 22201010 577 -0.059128 22111010 581 0.059276 21121010 701 0.072651 22111100 704 0.053717 21121100 706 0.060597 11221100 715 0.051355 12111101 890 -0.125499 22201100 891 -0.128903 22111100 894 -0.058891 22021100 899 0.139226 02221100 1275 -0.097698 22202000 1276 0.198627 22112000 1278 0.092409 12212000 1279 0.063934 22022000 1280 -0.075904 21122000 1281 -0.102708 12122000 ADIABATIC STATE # 5 ENERGY = -2043.481763972 CSF COEFFICIENT OCCUPANCY --- ----------- --------- 2 -0.127870 22210001 3 -0.056300 22120001 6 -0.050336 22200002 16 -0.076098 22210010 18 0.075080 21220010 108 0.079219 21220100 109 -0.103666 12220100 112 -0.059920 12210101 316 0.079024 22200200 325 -0.050986 02220200 491 -0.122167 22211000 492 0.231150 22121000 493 0.762470 21221000 494 0.267749 12221000 530 0.068177 01221002 532 -0.051255 21211010 534 -0.067096 21121010 536 -0.085992 11221010 580 -0.051878 22021010 638 -0.067482 21021020 704 -0.073995 21121100 716 -0.072607 11211101 890 -0.060475 22201100 891 -0.054435 22111100 892 0.080604 21211100 899 0.073625 02221100 1066 -0.070942 21201200 1277 -0.152925 21212000 1278 0.071620 12212000 1279 0.063175 22022000 1283 0.056486 11222000 ADIABATIC STATE # 6 ENERGY = -2043.451535902 CSF COEFFICIENT OCCUPANCY --- ----------- --------- 1 0.107656 22220000 2 -0.057614 22210001 16 0.098293 22210010 17 0.125671 22120010 106 -0.259691 22210100 107 0.176354 22120100 108 -0.061404 21220100 109 -0.117524 12220100 122 0.072815 12120101 149 0.050119 21120110 195 0.065293 22020110 316 0.097071 22200200 317 -0.074656 22110200 320 -0.106571 22020200 321 0.070745 21120200 491 0.215180 22211000 492 0.425698 22121000 493 -0.102690 21221000 494 -0.085922 12221000 497 -0.051119 12211001 504 -0.105992 12211001 531 -0.090677 22111010 576 0.157669 22201010 577 -0.154370 22111010 632 0.051380 22011020 701 0.279284 22111100 702 -0.102511 21211100 703 -0.073294 12211100 715 -0.056517 12111101 890 0.213851 22201100 894 -0.098592 22021100 895 0.100017 21121100 1065 -0.061125 22101200 1275 -0.341086 22202000 1276 0.200612 22112000 1279 0.163073 22022000 ADIABATIC STATE # 7 ENERGY = -2043.421615902 CSF COEFFICIENT OCCUPANCY --- ----------- --------- 2 0.127123 22210001 3 0.081742 22120001 6 0.066839 22200002 16 -0.126376 22210010 19 0.074425 12220010 106 -0.264145 22210100 108 -0.295835 21220100 109 0.213349 12220100 112 0.068460 12210101 146 -0.091722 22110110 191 0.144443 22200110 192 -0.092117 22110110 195 -0.069736 22020110 316 -0.142288 22200200 318 0.112060 21210200 319 -0.069919 12210200 325 0.082681 02220200 491 0.084694 22211000 492 0.097383 22121000 493 -0.141175 21221000 494 0.349490 12221000 501 0.104231 22201001 502 -0.062411 22111001 504 -0.057855 12211001 505 -0.071549 22021001 507 -0.059377 12121001 509 -0.070790 11221001 531 0.142105 22111010 535 -0.074401 12121010 576 -0.115786 22201010 577 0.101636 22111010 578 0.051435 21211010 579 -0.050647 12211010 580 0.095038 22021010 701 -0.063660 22111100 702 -0.193730 21211100 703 -0.082139 12211100 704 -0.086007 21121100 890 0.179297 22201100 891 0.083649 22111100 892 0.133515 21211100 895 0.075756 21121100 1067 -0.069320 12201200 1275 -0.059993 22202000 1276 -0.154423 22112000 1277 -0.233554 21212000 1278 0.153331 12212000 1279 -0.119850 22022000 1280 -0.077344 21122000 1282 0.096225 20222000 ADIABATIC STATE # 8 ENERGY = -2043.416911751 CSF COEFFICIENT OCCUPANCY --- ----------- --------- 1 -0.052555 22220000 2 0.126687 22210001 3 0.122241 22120001 4 -0.054478 21220001 6 0.100782 22200002 15 -0.063786 02220002 16 0.176905 22210010 17 0.068083 22120010 108 0.223783 21220100 109 0.407630 12220100 112 0.104766 12210101 116 0.102971 22200101 119 -0.065213 12210101 191 -0.086715 22200110 197 -0.053891 12120110 200 0.066291 02220110 316 -0.167411 22200200 317 -0.134889 22110200 322 0.054627 12120200 325 0.144101 02220200 491 0.059228 22211000 492 0.136667 22121000 494 0.316516 12221000 495 0.076825 22111001 501 0.091872 22201001 505 -0.054854 22021001 506 0.056997 21121001 509 0.068446 11221001 531 -0.110074 22111010 535 -0.116962 12121010 576 0.130770 22201010 577 -0.117428 22111010 580 -0.050559 22021010 582 0.107957 12121010 702 0.150327 21211100 703 -0.134727 12211100 704 0.055156 21121100 705 0.088580 12121100 890 -0.137164 22201100 891 0.063257 22111100 892 -0.154649 21211100 894 0.069100 22021100 895 -0.088741 21121100 897 0.052550 20221100 1276 0.173010 22112000 1277 0.166597 21212000 1278 0.141548 12212000 1280 0.100000 21122000 1281 -0.160760 12122000 1282 -0.075198 20222000 ----------------------------------------------- CI COEFFICIENTS OF DOMINANT CSFS FOR ALL GROUPS ----------------------------------------------- ONLY CONFIGURATIONS ENTERED IN $REFCSF WILL BE PRINTED BELOW. IF THE TOTAL WEIGHT OF THE DOMINANT CSF LIST IN ANY ADIABATIC STATE IS SMALL, THE LIST OF DOMINANT CSF'S GIVEN IN THE INPUT SHOULD BE RECONSIDERED. ADIABATIC STATE # 1 ENERGY = -2043.694867110 CSF GROUP # COEFFICIENT 1 1 0.898573 15 5 -0.085505 57 1 0.064674 60 1 -0.073392 106 8 0.107497 109 7 0.045080 119 1 0.100110 122 6 0.053276 316 7 -0.090678 325 7 -0.045189 504 6 -0.068227 580 6 0.060175 890 6 0.064151 891 5 0.065035 1275 6 -0.066233 2 5 0.082985 16 6 -0.073758 107 8 -0.068492 108 8 0.054372 491 2 0.006955 492 4 -0.128982 493 3 0.091625 522 2 0.002861 531 6 -0.003940 577 6 -0.032033 581 2 0.027923 632 2 -0.010179 713 2 -0.006658 719 2 -0.009378 893 2 -0.005470 1065 4 0.022315 1076 2 0.002046 1276 6 0.002742 18 8 -0.057316 530 3 0.008803 629 3 0.004718 638 3 -0.007455 716 3 -0.011347 897 3 -0.007651 1066 3 -0.015442 1084 3 0.005276 1279 6 -0.040073 1282 8 -0.018059 3 7 -0.015303 17 4 -0.070523 494 5 0.072743 497 6 -0.034903 501 7 0.002249 507 6 -0.018369 510 5 0.024104 528 4 -0.012563 578 8 -0.018007 701 6 0.020582 715 4 0.015106 899 5 0.037900 1277 8 0.007791 1280 6 -0.005202 4 7 0.021481 6 7 -0.036360 7 5 -0.021945 19 7 0.089567 112 5 0.058276 317 8 -0.052843 499 6 -0.013934 513 5 -0.011421 639 5 -0.007700 892 8 -0.026875 1067 7 -0.009253 1278 7 0.014951 1284 5 -0.020216 32 6 -0.007709 116 7 -0.002723 146 6 0.003888 191 8 -0.009567 192 8 -0.046766 195 6 0.047670 196 6 0.013024 320 6 -0.036327 321 6 0.011227 576 6 0.014149 702 8 -0.009918 703 7 0.017855 894 6 -0.012789 895 8 -0.025390 896 6 0.006068 1281 6 0.004264 1456 6 -0.013640 128 7 0.011495 318 8 0.034809 322 7 -0.010912 505 7 -0.018062 535 7 0.003300 582 7 -0.023135 117 8 0.020385 500 8 0.009994 509 8 0.015622 704 8 -0.000510 TOTAL WEIGHT OF ALL DOMINANT CSFS IN THIS STATE IS 98.0% ADIABATIC STATE # 2 ENERGY = -2043.528220990 CSF GROUP # COEFFICIENT 1 1 -0.062036 15 5 0.017676 57 1 -0.024496 60 1 0.016978 106 8 0.095313 109 7 -0.047860 119 1 0.042049 122 6 -0.003204 316 7 -0.029661 325 7 -0.009659 504 6 0.010315 580 6 -0.015256 890 6 0.070460 891 5 -0.057910 1275 6 0.083893 2 5 -0.077132 16 6 0.086618 107 8 -0.078646 108 8 0.057568 491 2 0.852929 492 4 -0.199574 493 3 0.163131 522 2 0.073617 531 6 0.129348 577 6 0.057008 581 2 0.071273 632 2 0.069558 713 2 -0.075506 719 2 -0.049932 893 2 -0.009285 1065 4 0.067266 1076 2 0.048641 1276 6 0.009263 18 8 -0.028058 530 3 0.014924 629 3 0.013559 638 3 -0.018936 716 3 -0.019697 897 3 -0.016397 1066 3 -0.048111 1084 3 0.008598 1279 6 -0.014410 1282 8 -0.024919 3 7 -0.016117 17 4 -0.008360 494 5 0.016518 497 6 0.010853 501 7 0.080055 507 6 -0.004382 510 5 -0.055503 528 4 -0.019918 578 8 -0.062765 701 6 0.023192 715 4 0.023824 899 5 0.001879 1277 8 0.013643 1280 6 -0.047548 4 7 0.021308 6 7 -0.036928 7 5 -0.011422 19 7 -0.021916 112 5 -0.003842 317 8 -0.009049 499 6 0.018193 513 5 -0.000433 639 5 0.004116 892 8 0.045512 1067 7 -0.007451 1278 7 0.028404 1284 5 0.022384 32 6 0.002983 116 7 0.013747 146 6 0.016235 191 8 -0.018453 192 8 0.017175 195 6 -0.009860 196 6 0.011332 320 6 0.017459 321 6 -0.018262 576 6 -0.051321 702 8 -0.033875 703 7 -0.084768 894 6 0.000540 895 8 -0.033236 896 6 -0.018357 1281 6 0.000237 1456 6 -0.004454 128 7 0.000684 318 8 0.004563 322 7 -0.000864 505 7 0.015875 535 7 0.014574 582 7 -0.004228 117 8 0.007362 500 8 -0.009586 509 8 -0.004299 704 8 0.001871 TOTAL WEIGHT OF ALL DOMINANT CSFS IN THIS STATE IS 94.7% ADIABATIC STATE # 3 ENERGY = -2043.500538560 CSF GROUP # COEFFICIENT 1 1 0.111670 15 5 0.041700 57 1 0.023990 60 1 -0.023222 106 8 0.262328 109 7 -0.192654 119 1 0.076572 122 6 0.026174 316 7 -0.016127 325 7 -0.071288 504 6 0.013885 580 6 0.056823 890 6 -0.179238 891 5 0.018882 1275 6 0.312348 2 5 -0.128128 16 6 -0.033644 107 8 -0.035387 108 8 -0.008893 491 2 0.127608 492 4 0.570136 493 3 -0.285346 522 2 0.006120 531 6 0.029728 577 6 0.015471 581 2 -0.071980 632 2 0.030787 713 2 -0.018502 719 2 0.006871 893 2 -0.067207 1065 4 -0.058104 1076 2 0.029415 1276 6 -0.080664 18 8 -0.015434 530 3 -0.031902 629 3 -0.019942 638 3 0.027568 716 3 0.020360 897 3 0.008744 1066 3 0.039092 1084 3 -0.004870 1279 6 -0.122455 1282 8 -0.018028 3 7 -0.088684 17 4 0.056176 494 5 0.127016 497 6 0.076051 501 7 0.086997 507 6 -0.095370 510 5 -0.058418 528 4 0.055315 578 8 0.028577 701 6 -0.150313 715 4 -0.030661 899 5 0.093353 1277 8 0.005440 1280 6 0.108751 4 7 0.041725 6 7 -0.079478 7 5 -0.049864 19 7 -0.000139 112 5 -0.049544 317 8 0.042749 499 6 -0.026638 513 5 -0.038895 639 5 -0.022811 892 8 -0.008199 1067 7 0.028193 1278 7 0.058828 1284 5 -0.044215 32 6 0.016482 116 7 -0.017909 146 6 0.014740 191 8 -0.010143 192 8 -0.034811 195 6 0.004628 196 6 0.013314 320 6 0.037047 321 6 -0.031168 576 6 -0.039461 702 8 0.066154 703 7 -0.012141 894 6 0.021430 895 8 -0.002975 896 6 0.039279 1281 6 0.049163 1456 6 0.028766 128 7 0.016510 318 8 -0.000749 322 7 -0.025511 505 7 -0.030768 535 7 -0.068605 582 7 -0.015122 117 8 0.028954 500 8 0.005091 509 8 0.038079 704 8 -0.029027 TOTAL WEIGHT OF ALL DOMINANT CSFS IN THIS STATE IS 90.2% ADIABATIC STATE # 4 ENERGY = -2043.485437653 CSF GROUP # COEFFICIENT 1 1 -0.019609 15 5 0.084317 57 1 -0.020392 60 1 0.014775 106 8 -0.034363 109 7 -0.204847 119 1 0.038915 122 6 0.035506 316 7 0.148228 325 7 -0.100897 504 6 -0.087263 580 6 -0.019071 890 6 -0.125499 891 5 -0.128903 1275 6 -0.097698 2 5 -0.277616 16 6 0.031013 107 8 -0.008448 108 8 -0.043554 491 2 -0.091624 492 4 -0.349902 493 3 -0.253202 522 2 -0.018246 531 6 -0.032404 577 6 -0.059128 581 2 0.059276 632 2 -0.021978 713 2 0.029674 719 2 -0.016501 893 2 -0.002256 1065 4 0.007178 1076 2 0.005514 1276 6 0.198627 18 8 -0.017345 530 3 -0.030373 629 3 -0.013757 638 3 0.020383 716 3 0.010634 897 3 0.005432 1066 3 0.048539 1084 3 0.004265 1279 6 0.063934 1282 8 0.023652 3 7 -0.050162 17 4 -0.075918 494 5 0.557690 497 6 0.041585 501 7 0.059887 507 6 -0.017095 510 5 -0.055366 528 4 -0.029641 578 8 -0.030105 701 6 0.072651 715 4 0.051355 899 5 0.139226 1277 8 0.031674 1280 6 -0.075904 4 7 0.049223 6 7 -0.099249 7 5 -0.057109 19 7 0.030314 112 5 -0.113811 317 8 0.046637 499 6 0.058524 513 5 -0.046170 639 5 -0.040548 892 8 0.037224 1067 7 -0.041429 1278 7 0.092409 1284 5 -0.038577 32 6 -0.016066 116 7 -0.010661 146 6 0.011011 191 8 -0.008811 192 8 0.020852 195 6 0.017747 196 6 -0.015592 320 6 -0.004733 321 6 -0.001455 576 6 0.058924 702 8 0.003374 703 7 -0.017953 894 6 -0.058891 895 8 0.008769 896 6 0.023993 1281 6 -0.102708 1456 6 -0.004514 128 7 0.010598 318 8 -0.041407 322 7 0.017489 505 7 0.015339 535 7 -0.035982 582 7 0.011760 117 8 -0.009382 500 8 0.002281 509 8 0.037919 704 8 0.053717 TOTAL WEIGHT OF ALL DOMINANT CSFS IN THIS STATE IS 91.4% ADIABATIC STATE # 5 ENERGY = -2043.481763972 CSF GROUP # COEFFICIENT 1 1 -0.032124 15 5 0.046011 57 1 0.013626 60 1 -0.017385 106 8 -0.018085 109 7 -0.103666 119 1 0.015012 122 6 0.018474 316 7 0.079024 325 7 -0.050986 504 6 -0.049175 580 6 -0.051878 890 6 -0.060475 891 5 -0.054435 1275 6 -0.028547 2 5 -0.127870 16 6 -0.076098 107 8 0.013499 108 8 0.079219 491 2 -0.122167 492 4 0.231150 493 3 0.762470 522 2 -0.015063 531 6 -0.018841 577 6 0.034351 581 2 -0.032661 632 2 0.006060 713 2 0.019552 719 2 0.011612 893 2 -0.001755 1065 4 -0.039233 1076 2 0.000598 1276 6 -0.040641 18 8 0.075080 530 3 0.068177 629 3 0.049765 638 3 -0.067482 716 3 -0.072607 897 3 -0.040927 1066 3 -0.070942 1084 3 0.044799 1279 6 0.063175 1282 8 -0.010609 3 7 -0.056300 17 4 0.044872 494 5 0.267749 497 6 0.025973 501 7 0.037391 507 6 -0.040533 510 5 -0.015926 528 4 0.022068 578 8 0.037654 701 6 -0.009589 715 4 -0.003371 899 5 0.073625 1277 8 -0.152925 1280 6 0.005273 4 7 0.000592 6 7 -0.050336 7 5 -0.033014 19 7 0.014893 112 5 -0.059920 317 8 0.034978 499 6 0.002974 513 5 -0.027071 639 5 -0.023576 892 8 0.080604 1067 7 -0.018428 1278 7 0.071620 1284 5 -0.030290 32 6 0.002028 116 7 -0.011242 146 6 -0.000086 191 8 0.013142 192 8 0.004998 195 6 -0.006551 196 6 0.004497 320 6 0.013804 321 6 -0.009894 576 6 -0.012400 702 8 -0.032682 703 7 0.010586 894 6 0.024909 895 8 0.042704 896 6 0.023655 1281 6 -0.034636 1456 6 0.023703 128 7 0.006876 318 8 -0.022378 322 7 -0.001317 505 7 0.004070 535 7 -0.049311 582 7 0.018882 117 8 0.003275 500 8 -0.035010 509 8 -0.029743 704 8 -0.073995 TOTAL WEIGHT OF ALL DOMINANT CSFS IN THIS STATE IS 90.9% ADIABATIC STATE # 6 ENERGY = -2043.451535902 CSF GROUP # COEFFICIENT 1 1 0.107656 15 5 -0.003694 57 1 -0.013443 60 1 -0.036812 106 8 -0.259691 109 7 -0.117524 119 1 0.019533 122 6 0.072815 316 7 0.097071 325 7 -0.032582 504 6 -0.105992 580 6 -0.039505 890 6 0.213851 891 5 0.024294 1275 6 -0.341086 2 5 -0.057614 16 6 0.098293 107 8 0.176354 108 8 -0.061404 491 2 0.215180 492 4 0.425698 493 3 -0.102690 522 2 0.014591 531 6 -0.090677 577 6 -0.154370 581 2 -0.042256 632 2 0.051380 713 2 0.011981 719 2 0.007395 893 2 -0.008501 1065 4 -0.061125 1076 2 0.008213 1276 6 0.200612 18 8 -0.003696 530 3 -0.009206 629 3 -0.003717 638 3 0.017054 716 3 0.010999 897 3 -0.012437 1066 3 0.009225 1084 3 -0.006484 1279 6 0.163073 1282 8 0.019808 3 7 -0.041256 17 4 0.125671 494 5 -0.085922 497 6 -0.051119 501 7 -0.023574 507 6 0.048509 510 5 -0.037945 528 4 0.043303 578 8 0.008184 701 6 0.279284 715 4 -0.056517 899 5 -0.006238 1277 8 -0.042790 1280 6 -0.024675 4 7 0.010173 6 7 -0.015746 7 5 -0.027576 19 7 -0.038406 112 5 -0.020950 317 8 -0.074656 499 6 0.043479 513 5 0.028801 639 5 0.002871 892 8 -0.035418 1067 7 -0.031649 1278 7 -0.011689 1284 5 0.024946 32 6 -0.036812 116 7 0.015214 146 6 0.042009 191 8 -0.034087 192 8 0.047602 195 6 0.065293 196 6 -0.043897 320 6 -0.106571 321 6 0.070745 576 6 0.157669 702 8 -0.102511 703 7 -0.073294 894 6 -0.098592 895 8 0.100017 896 6 -0.021922 1281 6 -0.011838 1456 6 0.040794 128 7 0.010836 318 8 -0.016713 322 7 0.030464 505 7 0.026696 535 7 -0.026350 582 7 0.033091 117 8 -0.009468 500 8 -0.017161 509 8 -0.013988 704 8 0.005329 TOTAL WEIGHT OF ALL DOMINANT CSFS IN THIS STATE IS 90.9% ADIABATIC STATE # 7 ENERGY = -2043.421615902 CSF GROUP # COEFFICIENT 1 1 -0.029570 15 5 -0.038925 57 1 0.013628 60 1 0.010449 106 8 -0.264145 109 7 0.213349 119 1 -0.034486 122 6 -0.037107 316 7 -0.142288 325 7 0.082681 504 6 -0.057855 580 6 0.095038 890 6 0.179297 891 5 0.083649 1275 6 -0.059993 2 5 0.127123 16 6 -0.126376 107 8 0.010447 108 8 -0.295835 491 2 0.084694 492 4 0.097383 493 3 -0.141175 522 2 0.016641 531 6 0.142105 577 6 0.101636 581 2 -0.022525 632 2 -0.001439 713 2 0.022946 719 2 0.017878 893 2 -0.006057 1065 4 0.016471 1076 2 -0.023334 1276 6 -0.154423 18 8 0.014576 530 3 -0.004097 629 3 -0.009715 638 3 0.008888 716 3 0.037796 897 3 -0.045472 1066 3 0.007453 1084 3 -0.026302 1279 6 -0.119850 1282 8 0.096225 3 7 0.081742 17 4 -0.028955 494 5 0.349490 497 6 -0.015819 501 7 0.104231 507 6 -0.059377 510 5 -0.011670 528 4 -0.010419 578 8 0.051435 701 6 -0.063660 715 4 0.007907 899 5 0.002696 1277 8 -0.233554 1280 6 -0.077344 4 7 -0.046521 6 7 0.066839 7 5 0.037857 19 7 0.074425 112 5 0.068460 317 8 0.033943 499 6 -0.018034 513 5 -0.030374 639 5 -0.038174 892 8 0.133515 1067 7 -0.069320 1278 7 0.153331 1284 5 0.001614 32 6 0.037304 116 7 0.020001 146 6 -0.091722 191 8 0.144443 192 8 -0.092117 195 6 -0.069736 196 6 0.032301 320 6 0.040970 321 6 0.047515 576 6 -0.115786 702 8 -0.193730 703 7 -0.082139 894 6 0.015967 895 8 0.075756 896 6 0.026497 1281 6 -0.031321 1456 6 0.017562 128 7 -0.023009 318 8 0.112060 322 7 0.029240 505 7 -0.071549 535 7 -0.074401 582 7 0.003468 117 8 0.032495 500 8 -0.042996 509 8 -0.070790 704 8 -0.086007 TOTAL WEIGHT OF ALL DOMINANT CSFS IN THIS STATE IS 87.9% ADIABATIC STATE # 8 ENERGY = -2043.416911751 CSF GROUP # COEFFICIENT 1 1 -0.052555 15 5 -0.063786 57 1 -0.028782 60 1 -0.006543 106 8 0.038263 109 7 0.407630 119 1 -0.065213 122 6 -0.020195 316 7 -0.167411 325 7 0.144101 504 6 0.027061 580 6 -0.050559 890 6 -0.137164 891 5 0.063257 1275 6 0.009931 2 5 0.126687 16 6 0.176905 107 8 0.040363 108 8 0.223783 491 2 0.059228 492 4 0.136667 493 3 0.033082 522 2 0.012672 531 6 -0.110074 577 6 -0.117428 581 2 -0.008124 632 2 0.019172 713 2 0.023258 719 2 0.003682 893 2 -0.008479 1065 4 0.005872 1076 2 -0.030256 1276 6 0.173010 18 8 0.001457 530 3 0.006299 629 3 0.003533 638 3 -0.000280 716 3 -0.022928 897 3 0.052550 1066 3 -0.025408 1084 3 -0.005443 1279 6 0.036451 1282 8 -0.075198 3 7 0.122241 17 4 0.068083 494 5 0.316516 497 6 -0.017647 501 7 0.091872 507 6 -0.025551 510 5 -0.014654 528 4 0.006300 578 8 -0.029810 701 6 -0.007731 715 4 -0.035561 899 5 0.003953 1277 8 0.166597 1280 6 0.100000 4 7 -0.054478 6 7 0.100782 7 5 0.033898 19 7 0.026860 112 5 0.104766 317 8 -0.134889 499 6 0.012529 513 5 -0.039031 639 5 -0.027063 892 8 -0.154649 1067 7 -0.025046 1278 7 0.141548 1284 5 0.017592 32 6 -0.042099 116 7 0.102971 146 6 0.036660 191 8 -0.086715 192 8 0.033450 195 6 0.001352 196 6 -0.015418 320 6 -0.020556 321 6 -0.019598 576 6 0.130770 702 8 0.150327 703 7 -0.134727 894 6 0.069100 895 8 -0.088741 896 6 0.014494 1281 6 -0.160760 1456 6 0.004561 128 7 -0.045412 318 8 -0.022555 322 7 0.054627 505 7 -0.054854 535 7 -0.116962 582 7 0.107957 117 8 -0.036414 500 8 0.047901 509 8 0.068446 704 8 0.055156 TOTAL WEIGHT OF ALL DOMINANT CSFS IN THIS STATE IS 87.2% ------------------------------------------- - DIABATIC HAMILTONIAN MATRIX ELEMENTS - ------------------------------------------- --- DIABATIC ENERGIES (DIAGONAL ELEMENT) --- STATE # 1'S CAS-LEVEL DIABATIC ENERGY= -2043.684832558 STATE # 2'S CAS-LEVEL DIABATIC ENERGY= -2043.521157704 STATE # 3'S CAS-LEVEL DIABATIC ENERGY= -2043.485935033 STATE # 4'S CAS-LEVEL DIABATIC ENERGY= -2043.487826864 STATE # 5'S CAS-LEVEL DIABATIC ENERGY= -2043.473902467 STATE # 6'S CAS-LEVEL DIABATIC ENERGY= -2043.461763174 STATE # 7'S CAS-LEVEL DIABATIC ENERGY= -2043.435874512 STATE # 8'S CAS-LEVEL DIABATIC ENERGY= -2043.429599530 --- DIABATIC COUPLINGS (OFF DIAGONAL ELEMENTS)--- STATE # 1 & 2'S CAS-LEVEL COUPLING = 0.001028436 STATE # 1 & 3'S CAS-LEVEL COUPLING = -0.019179141 STATE # 1 & 4'S CAS-LEVEL COUPLING = 0.029612555 STATE # 1 & 5'S CAS-LEVEL COUPLING = -0.010494698 STATE # 1 & 6'S CAS-LEVEL COUPLING = 0.003207513 STATE # 1 & 7'S CAS-LEVEL COUPLING = -0.020494189 STATE # 1 & 8'S CAS-LEVEL COUPLING = -0.019543234 STATE # 2 & 3'S CAS-LEVEL COUPLING = -0.009118024 STATE # 2 & 4'S CAS-LEVEL COUPLING = 0.012895255 STATE # 2 & 5'S CAS-LEVEL COUPLING = -0.001322628 STATE # 2 & 6'S CAS-LEVEL COUPLING = -0.009216970 STATE # 2 & 7'S CAS-LEVEL COUPLING = 0.006183427 STATE # 2 & 8'S CAS-LEVEL COUPLING = -0.009717386 STATE # 3 & 4'S CAS-LEVEL COUPLING = 0.006764730 STATE # 3 & 5'S CAS-LEVEL COUPLING = -0.000701582 STATE # 3 & 6'S CAS-LEVEL COUPLING = 0.002556195 STATE # 3 & 7'S CAS-LEVEL COUPLING = -0.005579899 STATE # 3 & 8'S CAS-LEVEL COUPLING = 0.007915983 STATE # 4 & 5'S CAS-LEVEL COUPLING = 0.003528480 STATE # 4 & 6'S CAS-LEVEL COUPLING = -0.019410920 STATE # 4 & 7'S CAS-LEVEL COUPLING = 0.013530819 STATE # 4 & 8'S CAS-LEVEL COUPLING = -0.000747079 STATE # 5 & 6'S CAS-LEVEL COUPLING = -0.000223841 STATE # 5 & 7'S CAS-LEVEL COUPLING = 0.025372553 STATE # 5 & 8'S CAS-LEVEL COUPLING = -0.004937534 STATE # 6 & 7'S CAS-LEVEL COUPLING = 0.001324537 STATE # 6 & 8'S CAS-LEVEL COUPLING = -0.015192748 STATE # 7 & 8'S CAS-LEVEL COUPLING = 0.003771167 --------------------------------------- - DIABATIC STATES - --------------------------------------- STATE # 1 ---------- 1 0.914045 57 0.070108 60 -0.078919 119 0.110226 STATE # 2 ---------- 491 0.907244 522 0.079382 581 0.043854 632 0.083521 713 -0.073142 719 -0.042620 893 -0.020936 1076 0.048080 STATE # 3 ---------- 493 0.890543 530 0.082927 629 0.057953 638 -0.080086 716 -0.083880 897 -0.033842 1066 -0.100603 1084 0.045192 STATE # 4 ---------- 492 0.874048 1065 -0.098027 17 0.162550 528 0.081544 715 -0.082021 STATE # 5 ---------- 15 0.059432 891 -0.072787 2 -0.213947 494 0.776919 510 -0.071055 899 0.163501 7 -0.046749 112 -0.065938 513 -0.080134 639 -0.066156 1284 -0.048360 STATE # 6 ---------- 122 -0.057229 504 0.090430 580 0.093458 890 -0.135263 1275 0.423879 16 -0.166631 531 0.162804 577 0.199945 1276 -0.323595 1279 -0.235450 497 0.066964 507 -0.086974 701 -0.315392 1280 0.043730 499 -0.066752 32 0.059896 146 -0.057871 195 -0.071403 196 0.056152 320 0.117454 321 -0.053865 576 -0.219022 894 0.088639 896 0.030999 1281 0.090188 1456 -0.012345 STATE # 7 ---------- 109 0.559543 316 -0.268338 325 0.206989 3 0.183570 501 0.067471 4 -0.090010 6 0.168779 19 0.056876 1067 -0.037399 1278 0.120134 116 0.091959 703 -0.113336 128 -0.053953 322 0.049683 505 -0.078078 535 -0.079422 582 0.071228 STATE # 8 ---------- 106 0.370241 107 -0.055751 108 0.354308 18 -0.027704 1282 -0.123271 578 -0.061178 1277 0.295723 317 -0.071291 892 -0.179472 191 -0.152183 192 0.065138 702 0.268562 895 -0.139501 318 -0.089329 117 -0.032714 500 0.066866 509 0.106707 704 0.095221 --------------------------------------- - ROTATION TO DIABATIC STATES - --------------------------------------- ROWS=ADIABATIC, COLUMNS=DIABATIC STATES 1 2 3 4 5 1 0.9769411 0.0104051 0.0950929 -0.1514411 0.0412364 2 -0.0656871 0.9427153 0.1846336 -0.2316627 0.0603816 3 0.1380776 0.1438242 -0.3313721 0.6555115 0.2641046 4 -0.0422269 -0.0867682 -0.2863798 -0.3747954 0.7696303 5 -0.0337925 -0.1310103 0.8546164 0.2668446 0.3726290 6 0.1021275 0.2334896 -0.1136160 0.4915830 -0.0875894 7 0.0301952 0.1004818 -0.1453921 0.0680001 0.2983220 8 -0.0891009 0.0344640 0.0251051 0.1890692 0.3115306 6 7 8 1 -0.0227195 0.0821131 0.0673907 2 0.0788268 -0.0536097 0.0805126 3 0.4756733 -0.2628765 0.2358517 4 -0.2635386 -0.3253344 0.0240276 5 0.0290490 -0.1702860 -0.1068906 6 -0.7600900 -0.1530961 -0.2676621 7 0.2425790 0.4712654 -0.7702578 8 -0.2452087 0.7354659 0.5063666 ..... FINISHED WITH CAS DIABATIZATION ..... CPU 0: STEP CPU TIME= 0.03 TOTAL CPU TIME= 4013.6 ( 66.9 MIN) TOTAL WALL CLOCK TIME= 5445.1 SECONDS, CPU UTILIZATION IS 73.71% .... DONE WITH DIABATIZATION .... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 4013.6 ( 66.9 MIN) TOTAL WALL CLOCK TIME= 5445.1 SECONDS, CPU UTILIZATION IS 73.71% ---------------------------------------------------------------- PROPERTY VALUES FOR THE MCSCF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- THIS MCSCF AVERAGED 8 ROOTS OF DIFFERENT ENERGY. SINCE NO STATE-SPECIFIC DENSITY MATRIX IS AVAILABLE, PROPERTIES WILL NOT BE COMPUTED. MCQDPT CANNOT RUN AO INTEGRAL DIRECT, SO DIRTRF/DIRSCF WILL BE IGNORED. -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 16 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 110097 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 87802 INTEGRALS, T= 0.04 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 3219 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 5678 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 8603 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 5503 II,JST,KST,LST = 12 1 1 1 NREC = 3 INTLOC = 8198 II,JST,KST,LST = 13 1 1 1 NREC = 7 INTLOC = 6104 II,JST,KST,LST = 14 1 1 1 NREC = 8 INTLOC = 5924 II,JST,KST,LST = 15 1 1 1 NREC = 9 INTLOC = 7319 II,JST,KST,LST = 16 1 1 1 NREC = 10 INTLOC =10304 II,JST,KST,LST = 17 1 1 1 NREC = 14 INTLOC =14576 II,JST,KST,LST = 18 1 1 1 NREC = 20 INTLOC = 6392 II,JST,KST,LST = 19 1 1 1 NREC = 35 INTLOC = 7634 II,JST,KST,LST = 20 1 1 1 NREC = 37 INTLOC = 4528 II,JST,KST,LST = 21 1 1 1 NREC = 39 INTLOC =11302 II,JST,KST,LST = 22 1 1 1 NREC = 43 INTLOC = 3177 II,JST,KST,LST = 23 1 1 1 NREC = 51 INTLOC =11715 II,JST,KST,LST = 24 1 1 1 NREC = 65 INTLOC = 5066 II,JST,KST,LST = 25 1 1 1 NREC = 91 INTLOC =10341 II,JST,KST,LST = 26 1 1 1 NREC = 93 INTLOC = 9191 II,JST,KST,LST = 27 1 1 1 NREC = 96 INTLOC = 3078 II,JST,KST,LST = 28 1 1 1 NREC = 101 INTLOC = 5823 II,JST,KST,LST = 29 1 1 1 NREC = 110 INTLOC = 7903 II,JST,KST,LST = 30 1 1 1 NREC = 130 INTLOC = 386 II,JST,KST,LST = 31 1 1 1 NREC = 157 INTLOC = 9423 II,JST,KST,LST = 32 1 1 1 NREC = 164 INTLOC =14228 II,JST,KST,LST = 33 1 1 1 NREC = 174 INTLOC = 3901 II,JST,KST,LST = 34 1 1 1 NREC = 186 INTLOC = 3109 II,JST,KST,LST = 35 1 1 1 NREC = 217 INTLOC =13778 II,JST,KST,LST = 36 1 1 1 NREC = 262 INTLOC = 2993 II,JST,KST,LST = 37 1 1 1 NREC = 351 INTLOC = 420 II,JST,KST,LST = 38 1 1 1 NREC = 364 INTLOC = 3657 II,JST,KST,LST = 39 1 1 1 NREC = 380 INTLOC =13284 II,JST,KST,LST = 40 1 1 1 NREC = 401 INTLOC =12290 II,JST,KST,LST = 41 1 1 1 NREC = 457 INTLOC = 4312 II,JST,KST,LST = 42 1 1 1 NREC = 532 INTLOC = 6635 II,JST,KST,LST = 43 1 1 1 NREC = 679 INTLOC =13286 II,JST,KST,LST = 44 1 1 1 NREC = 702 INTLOC =11711 II,JST,KST,LST = 45 1 1 1 NREC = 730 INTLOC = 7557 II,JST,KST,LST = 46 1 1 1 NREC = 764 INTLOC = 4931 II,JST,KST,LST = 47 1 1 1 NREC = 855 INTLOC = 683 II,JST,KST,LST = 48 1 1 1 NREC = 973 INTLOC = 3624 II,JST,KST,LST = 49 1 1 1 NREC = 1204 INTLOC =13355 II,JST,KST,LST = 50 1 1 1 NREC = 1228 INTLOC = 3946 II,JST,KST,LST = 51 1 1 1 NREC = 1259 INTLOC =10143 II,JST,KST,LST = 52 1 1 1 NREC = 1305 INTLOC = 3758 II,JST,KST,LST = 53 1 1 1 NREC = 1405 INTLOC =10287 II,JST,KST,LST = 54 1 1 1 NREC = 1562 INTLOC = 6890 II,JST,KST,LST = 55 1 1 1 NREC = 1818 INTLOC = 3237 II,JST,KST,LST = 56 1 1 1 NREC = 1846 INTLOC =13851 II,JST,KST,LST = 57 1 1 1 NREC = 1885 INTLOC = 9859 II,JST,KST,LST = 58 1 1 1 NREC = 1944 INTLOC = 1139 II,JST,KST,LST = 59 1 1 1 NREC = 2066 INTLOC = 4572 II,JST,KST,LST = 60 1 1 1 NREC = 2267 INTLOC = 9880 II,JST,KST,LST = 61 1 1 1 NREC = 2571 INTLOC = 8093 II,JST,KST,LST = 62 1 1 1 NREC = 2621 INTLOC =10748 II,JST,KST,LST = 63 1 1 1 NREC = 2685 INTLOC =12557 II,JST,KST,LST = 64 1 1 1 NREC = 2771 INTLOC = 2407 II,JST,KST,LST = 65 1 1 1 NREC = 2973 INTLOC = 8685 II,JST,KST,LST = 66 1 1 1 NREC = 3262 INTLOC = 3918 II,JST,KST,LST = 67 1 1 1 NREC = 3756 INTLOC = 191 II,JST,KST,LST = 68 1 1 1 NREC = 3803 INTLOC = 4054 II,JST,KST,LST = 69 1 1 1 NREC = 3867 INTLOC = 1668 II,JST,KST,LST = 70 1 1 1 NREC = 3949 INTLOC =12413 II,JST,KST,LST = 71 1 1 1 NREC = 4150 INTLOC =11516 II,JST,KST,LST = 72 1 1 1 NREC = 4444 INTLOC = 3391 II,JST,KST,LST = 73 1 1 1 NREC = 4913 INTLOC =14646 II,JST,KST,LST = 74 1 1 1 NREC = 4969 INTLOC = 6579 II,JST,KST,LST = 75 1 1 1 NREC = 5045 INTLOC = 963 II,JST,KST,LST = 76 1 1 1 NREC = 5150 INTLOC = 8910 II,JST,KST,LST = 77 1 1 1 NREC = 5383 INTLOC = 3782 II,JST,KST,LST = 78 1 1 1 NREC = 5745 INTLOC =10520 II,JST,KST,LST = 79 1 1 1 NREC = 6281 INTLOC =13390 II,JST,KST,LST = 80 1 1 1 NREC = 6337 INTLOC = 8538 II,JST,KST,LST = 81 1 1 1 NREC = 6412 INTLOC = 5034 II,JST,KST,LST = 82 1 1 1 NREC = 6519 INTLOC = 2381 II,JST,KST,LST = 83 1 1 1 NREC = 6748 INTLOC = 3479 II,JST,KST,LST = 84 1 1 1 NREC = 7120 INTLOC = 1217 II,JST,KST,LST = 85 1 1 1 NREC = 7648 INTLOC = 6699 II,JST,KST,LST = 86 1 1 1 NREC = 7720 INTLOC = 7111 II,JST,KST,LST = 87 1 1 1 NREC = 7823 INTLOC = 6243 II,JST,KST,LST = 88 1 1 1 NREC = 7969 INTLOC = 3568 II,JST,KST,LST = 89 1 1 1 NREC = 8288 INTLOC = 2981 II,JST,KST,LST = 90 1 1 1 NREC = 8789 INTLOC =12863 II,JST,KST,LST = 91 1 1 1 NREC = 9519 INTLOC = 4053 II,JST,KST,LST = 92 1 1 1 NREC = 9547 INTLOC = 2101 II,JST,KST,LST = 93 1 1 1 NREC = 9591 INTLOC = 7951 II,JST,KST,LST = 94 1 1 1 NREC = 9679 INTLOC =10306 II,JST,KST,LST = 95 1 1 1 NREC = 9821 INTLOC = 9933 II,JST,KST,LST = 96 1 1 1 NREC = 10143 INTLOC = 1484 II,JST,KST,LST = 97 1 1 1 NREC = 10507 INTLOC = 9266 II,JST,KST,LST = 98 1 1 1 NREC = 10561 INTLOC = 7293 II,JST,KST,LST = 99 1 1 1 NREC = 10670 INTLOC = 4589 II,JST,KST,LST =100 1 1 1 NREC = 10826 INTLOC = 2011 II,JST,KST,LST =101 1 1 1 NREC = 10885 INTLOC =10437 II,JST,KST,LST =102 1 1 1 NREC = 11015 INTLOC =12390 II,JST,KST,LST =103 1 1 1 NREC = 11186 INTLOC =12121 II,JST,KST,LST =104 1 1 1 NREC = 11216 INTLOC =14317 II,JST,KST,LST =105 1 1 1 NREC = 11265 INTLOC = 2554 II,JST,KST,LST =106 1 1 1 NREC = 11360 INTLOC = 404 II,JST,KST,LST =107 1 1 1 NREC = 11513 INTLOC =14413 II,JST,KST,LST =108 1 1 1 NREC = 11859 INTLOC =13506 II,JST,KST,LST =109 1 1 1 NREC = 12253 INTLOC =13039 II,JST,KST,LST =110 1 1 1 NREC = 12313 INTLOC =12935 II,JST,KST,LST =111 1 1 1 NREC = 12448 INTLOC = 7661 II,JST,KST,LST =112 1 1 1 NREC = 12621 INTLOC = 2263 II,JST,KST,LST =113 1 1 1 NREC = 12685 INTLOC = 9354 II,JST,KST,LST =114 1 1 1 NREC = 12823 INTLOC = 3441 II,JST,KST,LST =115 1 1 1 NREC = 13008 INTLOC =12693 II,JST,KST,LST =116 1 1 1 NREC = 13083 INTLOC = 6142 II,JST,KST,LST =117 1 1 1 NREC = 13218 INTLOC = 7135 II,JST,KST,LST =118 1 1 1 NREC = 13433 INTLOC = 5405 II,JST,KST,LST =119 1 1 1 NREC = 13544 INTLOC = 2657 II,JST,KST,LST =120 1 1 1 NREC = 13706 INTLOC =10373 II,JST,KST,LST =121 1 1 1 NREC = 14004 INTLOC =14803 II,JST,KST,LST =122 1 1 1 NREC = 14511 INTLOC = 8866 II,JST,KST,LST =123 1 1 1 NREC = 15534 INTLOC = 9299 II,JST,KST,LST =124 1 1 1 NREC = 16753 INTLOC = 7565 II,JST,KST,LST =125 1 1 1 NREC = 16987 INTLOC = 5711 II,JST,KST,LST =126 1 1 1 NREC = 17398 INTLOC = 7711 II,JST,KST,LST =127 1 1 1 NREC = 18035 INTLOC = 3956 II,JST,KST,LST =128 1 1 1 NREC = 18195 INTLOC =11579 II,JST,KST,LST =129 1 1 1 NREC = 18549 INTLOC = 6888 II,JST,KST,LST =130 1 1 1 NREC = 18966 INTLOC =11078 II,JST,KST,LST =131 1 1 1 NREC = 19208 INTLOC =13411 II,JST,KST,LST =132 1 1 1 NREC = 19638 INTLOC = 4952 II,JST,KST,LST =133 1 1 1 NREC = 20319 INTLOC = 262 II,JST,KST,LST =134 1 1 1 NREC = 20463 INTLOC =11624 II,JST,KST,LST =135 1 1 1 NREC = 20686 INTLOC = 9853 II,JST,KST,LST =136 1 1 1 NREC = 21102 INTLOC = 7550 II,JST,KST,LST =137 1 1 1 NREC = 21788 INTLOC = 6218 II,JST,KST,LST =138 1 1 1 NREC = 23196 INTLOC = 575 II,JST,KST,LST =139 1 1 1 NREC = 24835 INTLOC = 8104 II,JST,KST,LST =140 1 1 1 NREC = 25145 INTLOC = 8602 II,JST,KST,LST =141 1 1 1 NREC = 25698 INTLOC = 5970 II,JST,KST,LST =142 1 1 1 NREC = 26523 INTLOC = 3308 II,JST,KST,LST =143 1 1 1 NREC = 26833 INTLOC = 512 II,JST,KST,LST =144 1 1 1 NREC = 27386 INTLOC = 3211 II,JST,KST,LST =145 1 1 1 NREC = 28235 INTLOC =11680 II,JST,KST,LST =146 1 1 1 NREC = 28457 INTLOC =14385 II,JST,KST,LST =147 1 1 1 NREC = 28965 INTLOC = 1531 II,JST,KST,LST =148 1 1 1 NREC = 29542 INTLOC =11273 II,JST,KST,LST =149 1 1 1 NREC = 29674 INTLOC =10414 II,JST,KST,LST =150 1 1 1 NREC = 29983 INTLOC =11330 II,JST,KST,LST =151 1 1 1 NREC = 30356 INTLOC = 5105 II,JST,KST,LST =152 1 1 1 NREC = 30472 INTLOC = 9801 II,JST,KST,LST =153 1 1 1 NREC = 30634 INTLOC = 8398 II,JST,KST,LST =154 1 1 1 NREC = 30920 INTLOC = 3548 II,JST,KST,LST =155 1 1 1 NREC = 31415 INTLOC = 8713 II,JST,KST,LST =156 1 1 1 NREC = 32379 INTLOC =10431 II,JST,KST,LST =157 1 1 1 NREC = 33484 INTLOC =14160 II,JST,KST,LST =158 1 1 1 NREC = 33643 INTLOC =13295 II,JST,KST,LST =159 1 1 1 NREC = 33879 INTLOC = 384 II,JST,KST,LST =160 1 1 1 NREC = 34253 INTLOC = 9960 II,JST,KST,LST =161 1 1 1 NREC = 34967 INTLOC =11507 II,JST,KST,LST =162 1 1 1 NREC = 36244 INTLOC = 2873 II,JST,KST,LST =163 1 1 1 NREC = 37821 INTLOC = 2385 II,JST,KST,LST =164 1 1 1 NREC = 38009 INTLOC = 7674 II,JST,KST,LST =165 1 1 1 NREC = 38309 INTLOC = 3613 II,JST,KST,LST =166 1 1 1 NREC = 38715 INTLOC = 584 II,JST,KST,LST =167 1 1 1 NREC = 39359 INTLOC =11809 II,JST,KST,LST =168 1 1 1 NREC = 40185 INTLOC = 9536 II,JST,KST,LST =169 1 1 1 NREC = 41455 INTLOC = 8709 II,JST,KST,LST =170 1 1 1 NREC = 43682 INTLOC = 6950 II,JST,KST,LST =171 1 1 1 NREC = 46571 INTLOC = 2553 II,JST,KST,LST =172 1 1 1 NREC = 48353 INTLOC = 8780 II,JST,KST,LST =173 1 1 1 NREC = 48566 INTLOC =11304 II,JST,KST,LST =174 1 1 1 NREC = 48907 INTLOC = 2938 II,JST,KST,LST =175 1 1 1 NREC = 49375 INTLOC =12092 II,JST,KST,LST =176 1 1 1 NREC = 50116 INTLOC = 4951 II,JST,KST,LST =177 1 1 1 NREC = 51052 INTLOC = 4882 II,JST,KST,LST =178 1 1 1 NREC = 52518 INTLOC =13853 II,JST,KST,LST =179 1 1 1 NREC = 55080 INTLOC = 7478 II,JST,KST,LST =180 1 1 1 NREC = 58396 INTLOC = 7664 II,JST,KST,LST =181 1 1 1 NREC = 60411 INTLOC = 676 II,JST,KST,LST =182 1 1 1 NREC = 60759 INTLOC = 5423 II,JST,KST,LST =183 1 1 1 NREC = 61255 INTLOC =13313 II,JST,KST,LST =184 1 1 1 NREC = 62054 INTLOC = 8845 II,JST,KST,LST =185 1 1 1 NREC = 63560 INTLOC =11809 II,JST,KST,LST =186 1 1 1 NREC = 66211 INTLOC =10605 II,JST,KST,LST =187 1 1 1 NREC = 69665 INTLOC =11113 II,JST,KST,LST =188 1 1 1 NREC = 70041 INTLOC = 6676 II,JST,KST,LST =189 1 1 1 NREC = 70579 INTLOC =13222 II,JST,KST,LST =190 1 1 1 NREC = 71459 INTLOC =11734 II,JST,KST,LST =191 1 1 1 NREC = 73092 INTLOC =14939 II,JST,KST,LST =192 1 1 1 NREC = 76013 INTLOC = 6977 II,JST,KST,LST =193 1 1 1 NREC = 79751 INTLOC = 2530 II,JST,KST,LST =194 1 1 1 NREC = 80245 INTLOC =10788 II,JST,KST,LST =195 1 1 1 NREC = 81189 INTLOC =12531 II,JST,KST,LST =196 1 1 1 NREC = 82552 INTLOC = 7199 II,JST,KST,LST =197 1 1 1 NREC = 83055 INTLOC =11614 II,JST,KST,LST =198 1 1 1 NREC = 84021 INTLOC = 2589 SCHWARZ INEQUALITY TEST SKIPPED 135155291 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1281101572 85407 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 94.37 TOTAL CPU TIME = 4108.0 ( 68.5 MIN) TOTAL WALL CLOCK TIME= 5698.6 SECONDS, CPU UTILIZATION IS 72.09% ----------------- --------------------------- MC-QDPT2 (MR-MP2) PROGRAM WRITTEN BY H.NAKANO ----------------- --------------------------- PARALLELIZED BY H.UMEDA --------------------------- ---------------------------- MRMP/MCQDPT INPUT PARAMETERS ---------------------------- # OF ELECTRONS = 202 SPIN MULTIPLICITY = 1 SPATIAL STATE SYMMETRY = 1 # OF STATES = 8 (DIMENSION OF EFFECTIVE HAMILTONIAN) # OF FROZEN CORE ORBITALS = 33 # OF DOUBLY OCCUPIED ORBITALS = 64 # OF ACTIVE ORBITALS = 8 # OF EXTERNAL ORBITALS = 333 # OF FROZEN VIRTUAL ORBITALS = 0 IFORB IROT ISELCT LENGTH MAXCSF MAXERI 0 0 0 4096 2048 4096 MAXROW MDI MXBASE MXTRFR NSOLUT NSTCI NSTOP 200 50 50 80 8 8 100 GENZRO THRCON THRENE THRERI THRGEN THRWGT REFWGT 1.000D-12 1.000D-06-1.000D+00 1.000D-12 1.000D-08 1.000D-06 F NOSYM PARAIO DOORD0 DELSCR 0 T T F INTRUDER STATE FREE TECHNIQUE WILL BE USED, WITH PARAMETERS: 0.040000 (SPIN-FREE) AND 0.000000 (SPIN-ORBIT) (A.U.) THE WEIGHTS OF THE CAS STATES IN THE DENSITY MATRIX AVERAGING ARE 1= 0.125000 2= 0.125000 3= 0.125000 4= 0.125000 5= 0.125000 6= 0.125000 7= 0.125000 8= 0.125000 THE SYMMETRY OF EACH ORBITAL IS 1= 1,A 2= 1,A 3= 1,A 4= 1,A 5= 1,A 6= 1,A 7= 1,A 8= 1,A 9= 1,A 10= 1,A 11= 1,A 12= 1,A 13= 1,A 14= 1,A 15= 1,A 16= 1,A 17= 1,A 18= 1,A 19= 1,A 20= 1,A 21= 1,A 22= 1,A 23= 1,A 24= 1,A 25= 1,A 26= 1,A 27= 1,A 28= 1,A 29= 1,A 30= 1,A 31= 1,A 32= 1,A 33= 1,A 34= 1,A 35= 1,A 36= 1,A 37= 1,A 38= 1,A 39= 1,A 40= 1,A 41= 1,A 42= 1,A 43= 1,A 44= 1,A 45= 1,A 46= 1,A 47= 1,A 48= 1,A 49= 1,A 50= 1,A 51= 1,A 52= 1,A 53= 1,A 54= 1,A 55= 1,A 56= 1,A 57= 1,A 58= 1,A 59= 1,A 60= 1,A 61= 1,A 62= 1,A 63= 1,A 64= 1,A 65= 1,A 66= 1,A 67= 1,A 68= 1,A 69= 1,A 70= 1,A 71= 1,A 72= 1,A 73= 1,A 74= 1,A 75= 1,A 76= 1,A 77= 1,A 78= 1,A 79= 1,A 80= 1,A 81= 1,A 82= 1,A 83= 1,A 84= 1,A 85= 1,A 86= 1,A 87= 1,A 88= 1,A 89= 1,A 90= 1,A 91= 1,A 92= 1,A 93= 1,A 94= 1,A 95= 1,A 96= 1,A 97= 1,A 98= 1,A 99= 1,A 100= 1,A 101= 1,A 102= 1,A 103= 1,A 104= 1,A 105= 1,A 106= 1,A 107= 1,A 108= 1,A 109= 1,A 110= 1,A 111= 1,A 112= 1,A 113= 1,A 114= 1,A 115= 1,A 116= 1,A 117= 1,A 118= 1,A 119= 1,A 120= 1,A 121= 1,A 122= 1,A 123= 1,A 124= 1,A 125= 1,A 126= 1,A 127= 1,A 128= 1,A 129= 1,A 130= 1,A 131= 1,A 132= 1,A 133= 1,A 134= 1,A 135= 1,A 136= 1,A 137= 1,A 138= 1,A 139= 1,A 140= 1,A 141= 1,A 142= 1,A 143= 1,A 144= 1,A 145= 1,A 146= 1,A 147= 1,A 148= 1,A 149= 1,A 150= 1,A 151= 1,A 152= 1,A 153= 1,A 154= 1,A 155= 1,A 156= 1,A 157= 1,A 158= 1,A 159= 1,A 160= 1,A 161= 1,A 162= 1,A 163= 1,A 164= 1,A 165= 1,A 166= 1,A 167= 1,A 168= 1,A 169= 1,A 170= 1,A 171= 1,A 172= 1,A 173= 1,A 174= 1,A 175= 1,A 176= 1,A 177= 1,A 178= 1,A 179= 1,A 180= 1,A 181= 1,A 182= 1,A 183= 1,A 184= 1,A 185= 1,A 186= 1,A 187= 1,A 188= 1,A 189= 1,A 190= 1,A 191= 1,A 192= 1,A 193= 1,A 194= 1,A 195= 1,A 196= 1,A 197= 1,A 198= 1,A 199= 1,A 200= 1,A 201= 1,A 202= 1,A 203= 1,A 204= 1,A 205= 1,A 206= 1,A 207= 1,A 208= 1,A 209= 1,A 210= 1,A 211= 1,A 212= 1,A 213= 1,A 214= 1,A 215= 1,A 216= 1,A 217= 1,A 218= 1,A 219= 1,A 220= 1,A 221= 1,A 222= 1,A 223= 1,A 224= 1,A 225= 1,A 226= 1,A 227= 1,A 228= 1,A 229= 1,A 230= 1,A 231= 1,A 232= 1,A 233= 1,A 234= 1,A 235= 1,A 236= 1,A 237= 1,A 238= 1,A 239= 1,A 240= 1,A 241= 1,A 242= 1,A 243= 1,A 244= 1,A 245= 1,A 246= 1,A 247= 1,A 248= 1,A 249= 1,A 250= 1,A 251= 1,A 252= 1,A 253= 1,A 254= 1,A 255= 1,A 256= 1,A 257= 1,A 258= 1,A 259= 1,A 260= 1,A 261= 1,A 262= 1,A 263= 1,A 264= 1,A 265= 1,A 266= 1,A 267= 1,A 268= 1,A 269= 1,A 270= 1,A 271= 1,A 272= 1,A 273= 1,A 274= 1,A 275= 1,A 276= 1,A 277= 1,A 278= 1,A 279= 1,A 280= 1,A 281= 1,A 282= 1,A 283= 1,A 284= 1,A 285= 1,A 286= 1,A 287= 1,A 288= 1,A 289= 1,A 290= 1,A 291= 1,A 292= 1,A 293= 1,A 294= 1,A 295= 1,A 296= 1,A 297= 1,A 298= 1,A 299= 1,A 300= 1,A 301= 1,A 302= 1,A 303= 1,A 304= 1,A 305= 1,A 306= 1,A 307= 1,A 308= 1,A 309= 1,A 310= 1,A 311= 1,A 312= 1,A 313= 1,A 314= 1,A 315= 1,A 316= 1,A 317= 1,A 318= 1,A 319= 1,A 320= 1,A 321= 1,A 322= 1,A 323= 1,A 324= 1,A 325= 1,A 326= 1,A 327= 1,A 328= 1,A 329= 1,A 330= 1,A 331= 1,A 332= 1,A 333= 1,A 334= 1,A 335= 1,A 336= 1,A 337= 1,A 338= 1,A 339= 1,A 340= 1,A 341= 1,A 342= 1,A 343= 1,A 344= 1,A 345= 1,A 346= 1,A 347= 1,A 348= 1,A 349= 1,A 350= 1,A 351= 1,A 352= 1,A 353= 1,A 354= 1,A 355= 1,A 356= 1,A 357= 1,A 358= 1,A 359= 1,A 360= 1,A 361= 1,A 362= 1,A 363= 1,A 364= 1,A 365= 1,A 366= 1,A 367= 1,A 368= 1,A 369= 1,A 370= 1,A 371= 1,A 372= 1,A 373= 1,A 374= 1,A 375= 1,A 376= 1,A 377= 1,A 378= 1,A 379= 1,A 380= 1,A 381= 1,A 382= 1,A 383= 1,A 384= 1,A 385= 1,A 386= 1,A 387= 1,A 388= 1,A 389= 1,A 390= 1,A 391= 1,A 392= 1,A 393= 1,A 394= 1,A 395= 1,A 396= 1,A 397= 1,A 398= 1,A 399= 1,A 400= 1,A 401= 1,A 402= 1,A 403= 1,A 404= 1,A 405= 1,A 406= 1,A 407= 1,A 408= 1,A 409= 1,A 410= 1,A 411= 1,A 412= 1,A 413= 1,A 414= 1,A 415= 1,A 416= 1,A 417= 1,A 418= 1,A 419= 1,A 420= 1,A 421= 1,A 422= 1,A 423= 1,A 424= 1,A 425= 1,A 426= 1,A 427= 1,A 428= 1,A 429= 1,A 430= 1,A 431= 1,A 432= 1,A 433= 1,A 434= 1,A 435= 1,A 436= 1,A 437= 1,A 438= 1,A THE CORRELATED ORBITALS RUN FROM 34 TO 105 THE ACTIVE ORBITALS RUN FROM 98 TO 105 THE RESULTS OF REARRANGING THE ORBITALS BY SYMMETRY TYPE ARE SYM. 1 2 3 4 5 6 7 8 ----------------------------------------------------------------------- FZC / 1- 33/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ DOC / 34- 97/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ ACT / 98-105/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ EXT /106-438/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ ----------------------------------------------------------------------- NUMBER OF SPACE ORBITAL PRODUCTS = 1107 MAXIMUM NUMBER OF SPIN FUNCTIONS = 14 TOTAL NUMBER OF CSFS (ALL SYMMETRIES) = 1764 EVALUATING ONE-PARTICLE COUPLING CONSTANTS FOR CAS-CI... CAS-CI COUPLING CONSTANTS TOOK 0.0 SECONDS. EVALUATING ONE-PARTICLE COUPLING CONSTANTS FOR PT... PT COUPLING CONSTANTS TOOK 0.0 SECONDS. TOTAL NUMBER OF SYMMETRY ADAPTED CSFS = 1764 CPU TIME TO SET UP SYMMETRY, GENERATE CSFS, AND COUPLING CONSTANTS= 1.15 TRANSFORMING INTEGRALS OVER ALL CANONICAL MCSCF ORBITALS. SORTING DUPLICATED AO INTEGRAL LIST AO INTEGRAL FILE 8 READ 1 TIMES, SORTING TIME= 196.69 MAXIMUM MEMDDI THAT CAN BE USED IN THE INTEGRAL TRANSFORMATION IS 4392 MWORDS THE MEMDDI THAT WILL BE USED IN THE INTEGRAL TRANSFORMATION IS 4392 MWORDS TIME FOR FIRST TWO INDEX TRANSFORM= 43.29 TIME FOR LAST TWO INDEX TRANSFORM= 18.45 CPU TIME TO TRANSFORM INTEGRALS= 285.77 SOLVING FOR CAS-CI STATE FUNCTIONS IN CANONICAL ORBITAL BASIS ########################## ### CAS-CI RESULTS ### ########################## CAS-CI STATES CONVERGED, COUPLING COEFFICIENT FILE 51 WAS READ 55 TIMES. STATE # 1 ENERGY = -2043.694866938 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 -0.898573 22220000 3 -0.107497 222+0-00 4 0.073758 222+00-0 5 -0.082985 222+000- 6 0.066233 22202000 7 -0.064151 2220+-00 10 0.090678 22200200 16 0.128982 22+2-000 17 0.068491 22+20-00 18 0.070523 22+200-0 21 -0.065035 22+-+-00 27 0.052843 22+-0200 32 -0.064674 22+-0020 58 -0.060175 2202+0-0 63 0.073392 22020020 106 -0.091625 2+22-000 107 -0.054372 2+220-00 108 0.057316 2+2200-0 491 -0.072743 +222-000 493 -0.089566 +22200-0 500 0.068227 +22-+00- 505 -0.100110 +22-0+0- 506 0.058276 +22+0-0- 541 -0.053276 +2-20+0- 1284 0.085505 02220002 STATE # 2 ENERGY = -2043.528220835 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 -0.062036 22220000 2 0.852929 222+-000 3 0.095313 222+0-00 4 0.086618 222+00-0 5 -0.077131 222+000- 6 0.083892 22202000 7 0.070460 2220+-00 8 -0.051321 2220+0-0 9 0.080055 2220+00- 16 -0.199574 22+2-000 17 -0.078646 22+20-00 21 -0.057909 22+-+-00 23 0.057008 22+-+0-0 24 -0.129348 22++-0-0 39 -0.067266 22+0-200 74 -0.069558 220+-020 106 0.163132 2+22-000 107 0.057568 2+220-00 113 -0.062765 2+2-+0-0 149 0.071273 2+-2+0-0 150 0.052604 2++2-0-0 497 0.084768 +22+--00 499 0.089298 +22+-0-0 517 0.062686 +220-+0- 560 0.061991 +2-+-+0- 1278 -0.055503 0222+00- 1296 -0.073617 022+-002 STATE # 3 ENERGY = -2043.500538416 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 0.111670 22220000 2 0.127609 222+-000 3 0.262328 222+0-00 5 -0.128128 222+000- 6 0.312348 22202000 7 -0.179238 2220+-00 9 0.086997 2220+00- 15 -0.079478 22200002 16 0.570136 22+2-000 18 0.056177 22+200-0 19 -0.088684 22+2000- 20 -0.080664 22+-2000 22 0.150313 22++--00 25 0.064854 22+-+00- 26 -0.057121 22++-00- 39 0.058104 22+0-200 56 -0.122456 22022000 58 0.056823 2202+0-0 106 -0.285345 2+22-000 112 -0.066153 2+2+--00 146 0.108751 2+-22000 149 -0.071981 2+-2+0-0 150 -0.083847 2++2-0-0 491 0.127015 +222-000 492 -0.192654 +2220-00 495 0.058828 +22-2000 496 -0.067207 +22-+-00 501 -0.076051 +22+-00- 505 0.076572 +22-0+0- 511 0.054198 +2202-00 533 0.080396 +2+2--00 535 0.068605 +2+2-0-0 536 -0.095370 +2-2+00- 1276 0.093353 0222+-00 1278 -0.058417 0222+00- 1279 -0.071288 02220200 1336 -0.055316 02+2-002 STATE # 4 ENERGY = -2043.485437498 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 2 0.091624 222+-000 5 0.277617 222+000- 6 0.097697 22202000 7 0.125500 2220+-00 8 -0.058924 2220+0-0 9 -0.059887 2220+00- 10 -0.148228 22200200 15 0.099249 22200002 16 0.349900 22+2-000 18 0.075918 22+200-0 19 0.050162 22+2000- 20 -0.198627 22+-2000 21 0.128904 22+-+-00 22 0.072651 22++--00 23 0.059128 22+-+0-0 26 0.059632 22++-00- 35 0.057109 22+-0002 56 -0.063934 22022000 57 0.058891 2202+-00 106 0.253199 2+22-000 146 0.075904 2+-22000 148 0.053716 2++2--00 149 -0.059276 2+-2+0-0 491 -0.557691 +222-000 492 0.204848 +2220-00 495 -0.092409 +22-2000 500 0.087263 +22-+00- 506 -0.113811 +22+0-0- 531 0.102708 +2-22000 537 0.058524 +2+2-00- 562 0.055490 +2+--+0- 703 0.060597 ++22--00 1276 -0.139227 0222+-00 1278 0.055366 0222+00- 1279 0.100898 02220200 1284 -0.084317 02220002 STATE # 5 ENERGY = -2043.481763842 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 2 0.122167 222+-000 4 0.076098 222+00-0 5 0.127868 222+000- 7 0.060475 2220+-00 10 -0.079023 22200200 15 0.050335 22200002 16 -0.231151 22+2-000 19 0.056300 22+2000- 21 0.054435 22+-+-00 56 -0.063175 22022000 58 0.051878 2202+0-0 106 -0.762471 2+22-000 107 -0.079219 2+220-00 108 -0.075080 2+2200-0 110 0.152925 2+2-2000 111 -0.080604 2+2-+-00 114 -0.051255 2+2+-0-0 129 -0.070942 2+20-200 148 -0.073996 2++2--00 150 -0.067096 2++2-0-0 172 -0.052158 2++--+-0 249 -0.067482 2+02-020 491 -0.267746 +222-000 492 0.103665 +2220-00 495 -0.071619 +22-2000 506 -0.059920 +22+0-0- 701 -0.056486 +-222000 705 -0.085992 ++22-0-0 732 -0.075305 ++2--+0- 1276 -0.073625 0222+-00 1279 0.050986 02220200 1461 0.068177 0+22-002 STATE # 6 ENERGY = -2043.451535772 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 0.107656 22220000 2 0.215180 222+-000 3 -0.259691 222+0-00 4 0.098293 222+00-0 5 -0.057614 222+000- 6 -0.341087 22202000 7 0.213851 2220+-00 8 0.157669 2220+0-0 10 0.097071 22200200 16 0.425698 22+2-000 17 0.176354 22+20-00 18 0.125671 22+200-0 20 0.200612 22+-2000 22 -0.279284 22++--00 23 -0.154370 22+-+0-0 24 0.090677 22++-0-0 27 -0.074656 22+-0200 39 0.061125 22+0-200 56 0.163073 22022000 57 -0.098592 2202+-00 60 -0.106571 22020200 61 0.065293 22020+-0 74 -0.051380 220+-020 106 -0.102690 2+22-000 107 -0.061404 2+220-00 112 0.102511 2+2+--00 147 0.100017 2+-2+-00 153 0.070745 2+-20200 155 -0.050119 2++20--0 491 -0.085922 +222-000 492 -0.117523 +2220-00 497 0.073294 +22+--00 500 -0.105992 +22-+00- 501 0.051119 +22+-00- 541 0.072815 +2-20+0- 562 0.051095 +2+--+0- STATE # 7 ENERGY = -2043.421615757 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 2 -0.084694 222+-000 3 0.264145 222+0-00 4 0.126376 222+00-0 5 -0.127123 222+000- 6 0.059993 22202000 7 -0.179297 2220+-00 8 0.115786 2220+0-0 9 -0.104231 2220+00- 10 0.142288 22200200 11 -0.144443 22200+-0 15 -0.066838 22200002 16 -0.097382 22+2-000 19 -0.081742 22+2000- 20 0.154423 22+-2000 21 -0.083649 22+-+-00 22 -0.063660 22++--00 23 -0.101636 22+-+0-0 24 0.142105 22++-0-0 25 0.062411 22+-+00- 28 0.092117 22+-0+-0 29 -0.091722 22++0--0 56 0.119850 22022000 58 -0.095038 2202+0-0 59 0.071549 2202+00- 61 0.069737 22020+-0 106 0.141175 2+22-000 107 0.295835 2+220-00 110 0.233555 2+2-2000 111 -0.133516 2+2-+-00 112 -0.193730 2+2+--00 113 -0.051435 2+2-+0-0 117 -0.112060 2+2-0200 146 0.077345 2+-22000 147 -0.075756 2+-2+-00 148 -0.086007 2++2--00 316 -0.096225 20222000 491 -0.349488 +222-000 492 -0.213348 +2220-00 493 -0.074424 +22200-0 495 -0.153331 +22-2000 497 -0.082139 +22+--00 498 0.050647 +22-+0-0 500 0.057855 +22-+00- 502 0.069919 +22-0200 506 0.068460 +22+0-0- 514 -0.069320 +220-200 535 -0.074400 +2+2-0-0 536 0.059377 +2-2+00- 706 0.070790 +-22+00- 1279 -0.082680 02220200 STATE # 8 ENERGY = -2043.416911590 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 0.052556 22220000 2 -0.059228 222+-000 4 -0.176899 222+00-0 5 -0.126692 222+000- 7 0.137159 2220+-00 8 -0.130767 2220+0-0 9 -0.091871 2220+00- 10 0.167411 22200200 11 0.086715 22200+-0 12 -0.102971 22200+0- 15 -0.100783 22200002 16 -0.136669 22+2-000 18 -0.068085 22+200-0 19 -0.122240 22+2000- 20 -0.173008 22+-2000 21 -0.063254 22+-+-00 23 0.117425 22+-+0-0 24 -0.110071 22++-0-0 26 0.076822 22++-00- 27 0.134890 22+-0200 57 -0.069098 2202+-00 58 0.050559 2202+0-0 59 0.054852 2202+00- 107 -0.223786 2+220-00 109 0.054476 2+22000- 110 -0.166601 2+2-2000 111 0.154651 2+2-+-00 112 0.150327 2+2+--00 146 -0.100000 2+-22000 147 0.088741 2+-2+-00 148 0.055157 2++2--00 151 -0.056996 2+-2+00- 316 0.075199 20222000 317 -0.052550 2022+-00 491 -0.316522 +222-000 492 -0.407631 +2220-00 495 -0.141547 +22-2000 497 -0.134727 +22+--00 505 0.065213 +22-0+0- 506 0.104766 +22+0-0- 531 0.160757 +2-22000 533 0.088579 +2+2--00 534 -0.107955 +2-2+0-0 535 -0.116962 +2+2-0-0 538 -0.054627 +2-20200 539 0.053889 +2-20+-0 706 -0.068448 +-22+00- 1279 -0.144102 02220200 1280 -0.066291 02220+-0 1284 0.063787 02220002 CPU TIME TO GENERATE REFERENCE CI STATES = 0.18 *** ONE PARTICLE DENSITY MATRIX OVER CANONICAL ORBITALS *** 1 2 3 4 5 1 1.724782E+00 2 -5.436239E-04 1.778511E+00 3 1.262760E-02-1.716710E-02 1.679326E+00 4 -2.209938E-02 8.466706E-03 1.130224E-02 1.454120E+00 5 -2.195685E-02 5.130862E-02 9.484940E-02-1.638697E-02 7.848898E-01 6 -1.164934E-01 4.727098E-02 2.684154E-02 1.945632E-02-3.036988E-02 7 -1.165338E-01-8.016849E-02 8.879376E-02-4.886974E-02-1.559815E-02 8 -7.403530E-03 1.380875E-02 4.215959E-03 8.305597E-02-1.951750E-03 6 7 8 6 3.208343E-01 7 -4.739472E-03 1.222891E-01 8 -1.833356E-02-1.322568E-02 1.352480E-01 *** ORBITAL ENERGIES OF THE CANONICAL ORBITALS *** DOUBLY OCCUPIED ORBITALS: -9.200544E+01 -9.197750E+01 -2.632321E+01 -2.632271E+01 -2.631683E+01 -2.631237E+01 -2.630963E+01 -2.630745E+01 -1.142656E+01 -1.142280E+01 -1.142016E+01 -1.130727E+01 -1.129400E+01 -1.128586E+01 -1.128043E+01 -1.127999E+01 -1.127302E+01 -1.127133E+01 -1.126489E+01 -1.126038E+01 -1.125898E+01 -1.125303E+01 -1.125156E+01 -1.124930E+01 -1.124780E+01 -9.008402E+00 -8.981529E+00 -6.689816E+00 -6.688621E+00 -6.687061E+00 -6.663261E+00 -6.662060E+00 -6.659994E+00 -1.686318E+00 -1.663200E+00 -1.654862E+00 -1.617138E+00 -1.600303E+00 -1.596529E+00 -1.210151E+00 -1.192773E+00 -1.162865E+00 -1.076851E+00 -1.064254E+00 -1.041650E+00 -1.034577E+00 -9.979358E-01 -9.865231E-01 -9.643570E-01 -9.557070E-01 -9.191721E-01 -9.024047E-01 -8.628777E-01 -8.492719E-01 -8.131467E-01 -7.922077E-01 -7.906552E-01 -7.716270E-01 -7.612847E-01 -7.507494E-01 -7.487946E-01 -7.374794E-01 -7.343936E-01 -7.294434E-01 -6.883327E-01 -6.799388E-01 -6.763640E-01 -6.733005E-01 -6.654203E-01 -6.592245E-01 -6.474886E-01 -6.355123E-01 -6.342967E-01 -6.305881E-01 -6.224735E-01 -6.182629E-01 -6.114730E-01 -6.049465E-01 -5.948228E-01 -5.911688E-01 -5.893020E-01 -5.860121E-01 -5.841107E-01 -5.693493E-01 -5.650520E-01 -5.578119E-01 -5.466232E-01 -5.318165E-01 -5.296155E-01 -5.246798E-01 -5.096890E-01 -4.981585E-01 -4.897153E-01 -4.775266E-01 -4.713253E-01 -4.626121E-01 -4.085739E-01 ACTIVE ORBITALS: -3.595285E-01 -3.361323E-01 -3.142238E-01 -2.379360E-01 -2.251726E-02 9.373711E-02 1.841661E-01 2.177888E-01 VIRTUAL ORBITALS: 1.554502E-01 1.601039E-01 1.656417E-01 1.675870E-01 1.789608E-01 2.038613E-01 2.099360E-01 2.188508E-01 2.241209E-01 2.419182E-01 2.453982E-01 2.506764E-01 2.534412E-01 2.564387E-01 2.651787E-01 2.672348E-01 2.716251E-01 2.871552E-01 2.973449E-01 3.011076E-01 3.105683E-01 3.480001E-01 3.529085E-01 3.576516E-01 3.680436E-01 3.821759E-01 4.043047E-01 4.127752E-01 4.227439E-01 4.377583E-01 4.464545E-01 4.568143E-01 4.851237E-01 4.890451E-01 4.972781E-01 5.095197E-01 5.200249E-01 5.274431E-01 5.353735E-01 5.571929E-01 5.644480E-01 5.717153E-01 5.790983E-01 5.855777E-01 5.897037E-01 6.050848E-01 6.125827E-01 6.148082E-01 6.222877E-01 6.274304E-01 6.333158E-01 6.430998E-01 6.455809E-01 6.462630E-01 6.529329E-01 6.619755E-01 6.680196E-01 6.768653E-01 6.859877E-01 6.875297E-01 6.931247E-01 7.005354E-01 7.050611E-01 7.127728E-01 7.224894E-01 7.322862E-01 7.367093E-01 7.400854E-01 7.482736E-01 7.545358E-01 7.672599E-01 7.784086E-01 7.791557E-01 7.871211E-01 7.973803E-01 8.013029E-01 8.088435E-01 8.267808E-01 8.319828E-01 8.390292E-01 8.440487E-01 8.461666E-01 8.497483E-01 8.562421E-01 8.586771E-01 8.644952E-01 8.672722E-01 8.700179E-01 8.728260E-01 8.758778E-01 8.866448E-01 8.890029E-01 8.969162E-01 9.038933E-01 9.050956E-01 9.221445E-01 9.248583E-01 9.254095E-01 9.342010E-01 9.435185E-01 9.593137E-01 9.701436E-01 9.765303E-01 9.853753E-01 9.938032E-01 9.993551E-01 1.007696E+00 1.025256E+00 1.032238E+00 1.035126E+00 1.053889E+00 1.063073E+00 1.077494E+00 1.101717E+00 1.118253E+00 1.125310E+00 1.134584E+00 1.143338E+00 1.150000E+00 1.155679E+00 1.167986E+00 1.174257E+00 1.179115E+00 1.194355E+00 1.198772E+00 1.214715E+00 1.224316E+00 1.229898E+00 1.237914E+00 1.257727E+00 1.274247E+00 1.279573E+00 1.285293E+00 1.296088E+00 1.323318E+00 1.328890E+00 1.332023E+00 1.348012E+00 1.355758E+00 1.366046E+00 1.377967E+00 1.399653E+00 1.404653E+00 1.406981E+00 1.419614E+00 1.430636E+00 1.440952E+00 1.448603E+00 1.467157E+00 1.479378E+00 1.497585E+00 1.512599E+00 1.521391E+00 1.539644E+00 1.547228E+00 1.551823E+00 1.557957E+00 1.569214E+00 1.579538E+00 1.595365E+00 1.599973E+00 1.606563E+00 1.614976E+00 1.618879E+00 1.631108E+00 1.636670E+00 1.646889E+00 1.650035E+00 1.654249E+00 1.656775E+00 1.661098E+00 1.669768E+00 1.677607E+00 1.685190E+00 1.689140E+00 1.693558E+00 1.707075E+00 1.713747E+00 1.723271E+00 1.728801E+00 1.730668E+00 1.742071E+00 1.753035E+00 1.763792E+00 1.772276E+00 1.777140E+00 1.782660E+00 1.797207E+00 1.803983E+00 1.810315E+00 1.819588E+00 1.829948E+00 1.833141E+00 1.844832E+00 1.855625E+00 1.860541E+00 1.868097E+00 1.869731E+00 1.879013E+00 1.889223E+00 1.903715E+00 1.905586E+00 1.913439E+00 1.923459E+00 1.930829E+00 1.938208E+00 1.943976E+00 1.951174E+00 1.968680E+00 1.979674E+00 1.987902E+00 2.004852E+00 2.011525E+00 2.017959E+00 2.019867E+00 2.032521E+00 2.038608E+00 2.049962E+00 2.059172E+00 2.064013E+00 2.067645E+00 2.076954E+00 2.079858E+00 2.096133E+00 2.107847E+00 2.113437E+00 2.137822E+00 2.163769E+00 2.173694E+00 2.187397E+00 2.200403E+00 2.205129E+00 2.226949E+00 2.228784E+00 2.241125E+00 2.248172E+00 2.250515E+00 2.251755E+00 2.275215E+00 2.295282E+00 2.301719E+00 2.307067E+00 2.309727E+00 2.327376E+00 2.335536E+00 2.351954E+00 2.356433E+00 2.370386E+00 2.374970E+00 2.394369E+00 2.416446E+00 2.432513E+00 2.449691E+00 2.462508E+00 2.483184E+00 2.498320E+00 2.507238E+00 2.516403E+00 2.522449E+00 2.536983E+00 2.584310E+00 2.610106E+00 2.616064E+00 2.668371E+00 2.684888E+00 2.703993E+00 2.712404E+00 2.717196E+00 2.730092E+00 2.741360E+00 2.750097E+00 2.763922E+00 2.774053E+00 2.783839E+00 2.785709E+00 2.792831E+00 2.840305E+00 2.851444E+00 2.867368E+00 2.877362E+00 2.886581E+00 2.908800E+00 2.936092E+00 2.961339E+00 2.979074E+00 3.028550E+00 3.080597E+00 3.108336E+00 3.114684E+00 3.132830E+00 3.213198E+00 3.273385E+00 3.310660E+00 3.961648E+00 3.964142E+00 3.972171E+00 3.976030E+00 3.979143E+00 3.981095E+00 3.993232E+00 4.012753E+00 4.015242E+00 4.020237E+00 4.044530E+00 4.048492E+00 4.056165E+00 4.074245E+00 4.085813E+00 4.178583E+00 4.211287E+00 4.238420E+00 4.271104E+00 4.282234E+00 4.364721E+00 4.407649E+00 4.455244E+00 4.460723E+00 4.478152E+00 4.498209E+00 4.543194E+00 4.570094E+00 4.579603E+00 4.630610E+00 4.937050E+00 4.960618E+00 4.968486E+00 4.987661E+00 5.053505E+00 5.078548E+00 5.118169E+00 5.140841E+00 5.199374E+00 5.221245E+00 CPU TIME TO GENERATE ORBITAL ENERGIES = 5.74 DISCARDING NEGLIGIBLE GENERATORS STEP ONE: ORIGINAL SPACE PRODUCTS= 1107 REDUCED TO 1107 STEP TWO: NUMBER OF SPACE PRODUCTS= 1107 REDUCED TO 1107 CONDENSED LABELS MADE FOR 1764 CSFS CPU TIME TO REDUCE GENERATORS TO MINIMUM = 0.02 FINISHING SETUP FOR MRMP/MCQDPT CALCULATION. *** HEFF(0): THE 0TH ORDER XMCQDPT HAMILTONIAN *** 1 2 3 4 5 1 -5.026867E+02 2 -2.031287E-02-5.024756E+02 3 3.432443E-02-5.259312E-03-5.023265E+02 4 -2.967389E-03-1.869999E-02-4.135537E-02-5.022966E+02 5 3.800505E-03-2.467624E-02-2.414705E-02 3.701580E-02-5.023579E+02 6 2.607899E-02-3.425444E-02-7.134162E-02-5.979951E-02-9.827130E-03 7 2.440875E-02 5.957700E-03 1.795091E-02-5.594207E-02 5.586682E-03 8 2.463083E-02 2.327084E-02 3.239905E-02-2.967024E-02-4.214223E-02 6 7 8 6 -5.022697E+02 7 4.885876E-02-5.021997E+02 8 3.584024E-03-3.673594E-02-5.021771E+02 *** ROTATION FROM CAS-CI TO INTERMEDIATE BASIS *** (THESE ARE THE VECTORS DIAGONALIZING HEFF(0)) 1 2 3 4 5 1 -0.9867710 0.0315189 -0.1173281 -0.0710987 -0.0309580 2 -0.0808781 -0.9019659 0.3265031 0.2407756 0.0193418 3 0.1002828 -0.2284544 -0.5910831 -0.3395754 0.2457151 4 0.0177169 -0.1589694 -0.5069788 0.2457327 -0.6158799 5 0.0178017 -0.1625889 0.2695906 -0.8416662 -0.3473410 6 0.0680177 -0.2738309 -0.4428770 -0.1436461 0.0987410 7 0.0446305 0.0549525 0.0277058 0.1643682 -0.4943548 8 0.0493565 0.0596927 0.0603022 -0.0722700 -0.4291868 6 7 8 1 0.0147503 0.0691059 0.0227397 2 0.0866289 0.0667735 -0.0547888 3 0.5962949 0.2059401 -0.1212699 4 -0.0574910 -0.4699079 -0.2314651 5 -0.0307590 -0.2542533 0.0770081 6 -0.6844774 0.2549897 0.4004213 7 0.3790277 0.2951922 0.7014391 8 -0.1424347 0.7146594 -0.5195329 *** INTERMEDIATE CI STATE BASIS *** (HEFF(2) WILL BE COMPUTED IN THE INTERMEDIATE BASIS) STATE # 1 ENERGY = -502.696018956 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 0.915058 22220000 3 0.117841 222+0-00 4 -0.078762 222+00-0 5 0.066626 222+000- 6 -0.059593 22202000 7 0.056242 2220+-00 10 -0.071514 22200200 17 -0.055327 22+20-00 18 -0.056255 22+200-0 21 0.068802 22+-+-00 32 0.068222 22+-0020 58 0.063139 2202+0-0 61 0.055590 22020+-0 63 -0.078723 22020020 108 -0.057839 2+2200-0 493 0.082078 +22200-0 500 -0.070308 +22-+00- 505 0.108193 +22-0+0- 541 0.062103 +2-20+0- 1279 -0.061282 02220200 1284 -0.079300 02220002 STATE # 2 ENERGY = -502.496223795 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 2 -0.900226 222+-000 3 -0.074347 222+0-00 4 -0.106089 222+00-0 6 -0.069006 22202000 7 -0.114634 2220+-00 9 -0.081310 2220+00- 10 0.060939 22200200 16 -0.094296 22+2-000 24 0.107958 22++-0-0 44 -0.052421 22+0-020 74 0.087095 220+-020 491 0.071408 +222-000 497 -0.110162 +22+--00 499 -0.088881 +22+-0-0 517 -0.061591 +220-+0- 1278 0.063164 0222+00- 1296 0.078905 022+-002 STATE # 3 ENERGY = -502.398805932 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 2 0.089140 222+-000 6 -0.054715 22202000 16 -0.856472 22+2-000 17 -0.101547 22+20-00 18 -0.153755 22+200-0 20 0.067681 22+-2000 21 -0.090006 22+-+-00 24 -0.055709 22++-0-0 25 -0.055808 22+-+00- 39 -0.099401 22+0-200 106 -0.053850 2+22-000 110 0.074813 2+2-2000 113 -0.068163 2+2-+0-0 146 -0.113278 2+-22000 147 -0.060182 2+-2+-00 148 -0.061587 2++2--00 149 0.127778 2+-2+0-0 150 0.075413 2++2-0-0 491 0.158690 +222-000 531 -0.055411 +2-22000 533 -0.052465 +2+2--00 535 -0.061532 +2+2-0-0 560 0.054005 +2-+-+0- 562 -0.084596 +2+--+0- 564 -0.050815 +2++--0- 1336 0.080919 02+2-002 STATE # 4 ENERGY = -502.377446671 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 56 0.071635 22022000 58 -0.071268 2202+0-0 106 0.887001 2+22-000 107 0.171744 2+220-00 108 0.060105 2+2200-0 110 -0.077928 2+2-2000 126 -0.054036 2+202-00 129 0.101980 2+20-200 150 0.110601 2++2-0-0 181 -0.058024 2++--020 249 0.080188 2+02-020 703 0.052275 ++22--00 705 0.089233 ++22-0-0 730 -0.053948 +-2+-+0- 732 0.086108 ++2--+0- 734 0.052170 ++2+--0- 1461 -0.082349 0+22-002 STATE # 5 ENERGY = -502.314789587 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 3 -0.097618 222+0-00 5 -0.134269 222+000- 6 -0.052838 22202000 7 -0.088106 2220+-00 9 0.161494 2220+00- 16 0.145862 22+2-000 20 0.106379 22+-2000 26 -0.081664 22++-00- 59 -0.053228 2202+00- 107 -0.054961 2+220-00 110 -0.079949 2+2-2000 491 0.770385 +222-000 492 0.059778 +2220-00 493 0.070686 +22200-0 495 0.232652 +22-2000 497 0.117116 +22+--00 498 -0.070454 +22-+0-0 500 -0.096778 +22-+00- 502 -0.065568 +22-0200 514 0.073563 +220-200 522 0.076680 +220-002 531 -0.148717 +2-22000 534 0.060602 +2-2+0-0 535 0.145342 +2+2-0-0 536 -0.084224 +2-2+00- 550 0.057152 +2+-20-0 566 -0.056479 +2+--020 627 -0.050693 +20220-0 634 0.069129 +202-020 701 0.057338 +-222000 1276 0.137881 0222+-00 1278 -0.070117 0222+00- STATE # 6 ENERGY = -502.235585364 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 3 0.443885 222+0-00 5 -0.094904 222+000- 6 0.445621 22202000 7 -0.344667 2220+-00 8 -0.070588 2220+0-0 9 0.053085 2220+00- 11 -0.051376 22200+-0 15 -0.057510 22200002 17 -0.145895 22+20-00 20 -0.091310 22+-2000 22 0.252179 22++--00 23 0.062708 22+-+0-0 56 -0.129059 22022000 57 0.081669 2202+-00 60 0.078780 22020200 107 0.184849 2+220-00 110 0.142971 2+2-2000 112 -0.200855 2+2+--00 118 -0.050195 2+2-0+-0 146 0.117053 2+-22000 147 -0.112274 2+-2+-00 153 -0.089945 2+-20200 316 -0.072350 20222000 491 0.087824 +222-000 492 -0.077017 +2220-00 500 0.101982 +22-+00- 501 -0.088466 +22+-00- 511 0.067319 +2202-00 514 -0.057723 +220-200 536 -0.073544 +2-2+00- 706 0.069524 +-22+00- 1276 0.069349 0222+-00 STATE # 7 ENERGY = -502.142648772 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 4 -0.064876 222+00-0 5 -0.342995 222+000- 6 -0.055025 22202000 10 0.277106 22200200 12 -0.086064 22200+0- 15 -0.171527 22200002 19 -0.178178 22+2000- 21 -0.142588 22+-+-00 22 -0.096402 22++--00 25 0.060222 22+-+00- 27 0.110004 22+-0200 35 -0.087177 22+-0002 56 0.073604 22022000 57 -0.095242 2202+-00 59 0.071343 2202+00- 107 -0.090329 2+220-00 109 0.087071 2+22000- 110 -0.083535 2+2-2000 111 0.103272 2+2-+-00 112 0.071062 2+2+--00 146 -0.069673 2+-22000 147 0.080461 2+-2+-00 492 -0.552866 +2220-00 495 -0.074789 +22-2000 497 -0.086702 +22+--00 500 -0.074532 +22-+00- 505 0.095528 +22-0+0- 506 0.183625 +22+0-0- 528 -0.051389 +2200-02 531 0.073890 +2-22000 533 0.120409 +2+2--00 534 -0.061208 +2-2+0-0 535 -0.056002 +2+2-0-0 539 0.059961 +2-20+-0 541 0.066830 +2-20+0- 1276 0.095662 0222+-00 1279 -0.208278 02220200 1280 -0.074830 02220+-0 1284 0.123130 02220002 STATE # 8 ENERGY = -502.128345362 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 3 0.055134 222+0-00 4 0.233959 222+00-0 5 -0.082953 222+000- 6 -0.150720 22202000 7 -0.119369 2220+-00 8 0.234158 2220+0-0 10 0.085567 22200200 11 -0.160611 22200+-0 17 0.091422 22+20-00 18 0.080226 22+200-0 20 0.336849 22+-2000 22 -0.186514 22++--00 23 -0.214713 22+-+0-0 24 0.209825 22++-0-0 25 0.051426 22+-+00- 26 -0.077818 22++-00- 27 -0.119169 22+-0200 28 0.109840 22+-0+-0 29 -0.099995 22++0--0 30 -0.052305 22+-0+0- 56 0.194789 22022000 58 -0.116592 2202+0-0 60 -0.088872 22020200 61 0.079270 22020+-0 107 0.279694 2+220-00 110 0.250768 2+2-2000 111 -0.186660 2+2-+-00 112 -0.170299 2+2+--00 113 -0.057774 2+2-+0-0 117 -0.105826 2+2-0200 146 0.067885 2+-22000 147 -0.057693 2+-2+-00 148 -0.112679 2++2--00 154 -0.054732 2+-20+-0 316 -0.088380 20222000 317 0.058638 2022+-00 499 -0.050704 +22+-0-0 531 -0.093467 +2-22000 534 0.070764 +2-2+0-0 536 0.059186 +2-2+00- 537 -0.052437 +2+2-00- 544 -0.068641 +2-200+- 706 0.085945 +-22+00- 707 -0.051079 ++22-00- *** HEFF(0+1), EXPRESSED IN THE INTERMEDIATE BASIS *** 1 2 3 4 5 1 -2.043689E+03 2 3.454955E-03-2.043518E+03 3 -2.294274E-02 1.562897E-02-2.043491E+03 4 -1.350832E-02 1.070623E-02-6.826242E-03-2.043485E+03 5 -9.357655E-03-2.400130E-03-3.311827E-03-1.867509E-03-2.043458E+03 6 1.462550E-03 1.242200E-02 1.480291E-02 1.049489E-02-1.221013E-02 7 1.802984E-02 4.574338E-03 1.998346E-03 4.989670E-04-2.952526E-02 8 5.862619E-03-6.111049E-03-6.600661E-03 8.024225E-03-4.966243E-03 6 7 8 6 -2.043465E+03 7 -8.038313E-03-2.043444E+03 8 1.396318E-02-8.633933E-03-2.043431E+03 THE FROZEN CORE ENERGY IS -3321.1819402648 MAXIMUM MEMDDI THAT CAN BE USED IN THE PERTURBATION CALCULATION IS 622 MWORDS THE MEMDDI THAT WILL BE USED IN THE PERTURBATION CALCULATION IS 622 MWORDS PREPARING TRANSFORMED INTEGRALS FOR PT... TIME FOR FINISHING SETUPS = 6.71 EVALUATING PERTURBATION THEORY CORRECTIONS TO HAMILTONIAN ELEMENTS. EVALUATING MATRIX ELEMENTS BETWEEN STATE 1 AND ALL OTHER STATES. TIME FOR 0-BODY FORMULAE = 5.19 TIME FOR 1-BODY FORMULAE = 14.42 TIME FOR 2-BODY FORMULAE = 13.45 TIME FOR 3-BODY FORMULAE = 1.67 TIME FOR 0-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS= 68.74 TIME FOR 1-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS= 21.52 TIME FOR 2-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS= 7.40 DONE EVALUATING PERTURBATIONS TO STATE 1 TIME FOR PERTURBATION TREATMENT = 132.70 EVALUATING MATRIX ELEMENTS BETWEEN STATE 2 AND ALL OTHER STATES. TIME FOR 0-BODY FORMULAE = 5.20 TIME FOR 1-BODY FORMULAE = 14.81 TIME FOR 2-BODY FORMULAE = 13.21 TIME FOR 3-BODY FORMULAE = 1.69 TIME FOR 0-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS= 69.81 TIME FOR 1-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS= 21.32 TIME FOR 2-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS= 8.38 DONE EVALUATING PERTURBATIONS TO STATE 2 TIME FOR PERTURBATION TREATMENT = 134.78 EVALUATING MATRIX ELEMENTS BETWEEN STATE 3 AND ALL OTHER STATES. TIME FOR 0-BODY FORMULAE = 5.21 TIME FOR 1-BODY FORMULAE = 14.74 TIME FOR 2-BODY FORMULAE = 13.44 TIME FOR 3-BODY FORMULAE = 1.69 TIME FOR 0-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS= 69.54 TIME FOR 1-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS= 21.72 TIME FOR 2-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS= 8.39 DONE EVALUATING PERTURBATIONS TO STATE 3 TIME FOR PERTURBATION TREATMENT = 135.03 EVALUATING MATRIX ELEMENTS BETWEEN STATE 4 AND ALL OTHER STATES. TIME FOR 0-BODY FORMULAE = 5.30 TIME FOR 1-BODY FORMULAE = 14.26 TIME FOR 2-BODY FORMULAE = 13.40 TIME FOR 3-BODY FORMULAE = 1.69 TIME FOR 0-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS= 69.50 TIME FOR 1-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS= 21.51 TIME FOR 2-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS= 8.43 DONE EVALUATING PERTURBATIONS TO STATE 4 TIME FOR PERTURBATION TREATMENT = 134.40 EVALUATING MATRIX ELEMENTS BETWEEN STATE 5 AND ALL OTHER STATES. TIME FOR 0-BODY FORMULAE = 5.20 TIME FOR 1-BODY FORMULAE = 14.16 TIME FOR 2-BODY FORMULAE = 13.35 TIME FOR 3-BODY FORMULAE = 1.69 TIME FOR 0-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS= 70.05 TIME FOR 1-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS= 21.33 TIME FOR 2-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS= 8.02 DONE EVALUATING PERTURBATIONS TO STATE 5 TIME FOR PERTURBATION TREATMENT = 134.10 EVALUATING MATRIX ELEMENTS BETWEEN STATE 6 AND ALL OTHER STATES. TIME FOR 0-BODY FORMULAE = 5.10 TIME FOR 1-BODY FORMULAE = 14.40 TIME FOR 2-BODY FORMULAE = 13.40 TIME FOR 3-BODY FORMULAE = 1.69 TIME FOR 0-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS= 70.19 TIME FOR 1-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS= 21.35 TIME FOR 2-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS= 7.90 DONE EVALUATING PERTURBATIONS TO STATE 6 TIME FOR PERTURBATION TREATMENT = 134.33 EVALUATING MATRIX ELEMENTS BETWEEN STATE 7 AND ALL OTHER STATES. TIME FOR 0-BODY FORMULAE = 5.19 TIME FOR 1-BODY FORMULAE = 14.21 TIME FOR 2-BODY FORMULAE = 13.36 TIME FOR 3-BODY FORMULAE = 1.69 TIME FOR 0-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS= 69.91 TIME FOR 1-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS= 21.29 TIME FOR 2-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS= 8.27 DONE EVALUATING PERTURBATIONS TO STATE 7 TIME FOR PERTURBATION TREATMENT = 134.20 EVALUATING MATRIX ELEMENTS BETWEEN STATE 8 AND ALL OTHER STATES. TIME FOR 0-BODY FORMULAE = 5.18 TIME FOR 1-BODY FORMULAE = 14.25 TIME FOR 2-BODY FORMULAE = 13.40 TIME FOR 3-BODY FORMULAE = 1.69 TIME FOR 0-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS= 69.65 TIME FOR 1-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS= 21.67 TIME FOR 2-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS= 8.03 DONE EVALUATING PERTURBATIONS TO STATE 8 TIME FOR PERTURBATION TREATMENT = 134.15 MULTICONFIGURATION QUASIDEGENERATE PERTURBATION (MCQDPT) ENERGY FOR 8 STATES ########################### ### MCQDPT2 RESULTS ### ########################### *** EFFECTIVE HAMILTONIAN (AT SECOND ORDER) *** 1 2 3 4 5 1 -2.047343E+03 2 -2.773216E-03-2.047201E+03 3 -1.666839E-03 3.125382E-03-2.047171E+03 4 1.110686E-02 2.694585E-04-3.292673E-03-2.047159E+03 5 9.759267E-04-1.376215E-03-3.182232E-03 5.676175E-03-2.047166E+03 6 1.891664E-03-3.887436E-03-1.150726E-02-7.943334E-03-2.250864E-03 7 1.596142E-03 6.871634E-03-7.118958E-04-5.237873E-03 3.040047E-03 8 -5.329160E-03 1.396194E-04 5.788322E-03 1.321429E-03-2.145649E-03 6 7 8 6 -2.047141E+03 7 1.274590E-02-2.047115E+03 8 1.249855E-03-2.855109E-03-2.047101E+03 *** ZEROTH ORDER ENERGIES *** STATE 0TH ORDER 1 -502.6960189556 2 -502.4962237950 3 -502.3988059323 4 -502.3774466712 5 -502.3147895874 6 -502.2355853637 7 -502.1426487725 8 -502.1283453615 *** DIAGONAL ELEMENTS OF EFFECTIVE HAMILTONIAN *** STATE 2ND ORDER 1 E(MRMP2)= -2047.3427306279 2 E(MRMP2)= -2047.2005307455 3 E(MRMP2)= -2047.1709164599 4 E(MRMP2)= -2047.1587146357 5 E(MRMP2)= -2047.1655535174 6 E(MRMP2)= -2047.1410232533 7 E(MRMP2)= -2047.1149832569 8 E(MRMP2)= -2047.1011922151 THE DIAGONAL ELEMENTS ARE ALMOST THE STATE-SPECIFIC E(MRMP2) CORRECTIONS. HOWEVER, THEY DIFFER SLIGHTLY BECAUSE OF THE USE OF STATE-AVERAGED, RATHER THAN STATE-SPECIFIC CANONICAL ORBITALS. *** MCQDPT2 ENERGIES *** STATE 1ST ORDER 2ND ORDER 1 E(MCSCF)= -2043.6948669381 E(MP2)= -2047.3436234375 2 E(MCSCF)= -2043.5282208352 E(MP2)= -2047.2016827336 3 E(MCSCF)= -2043.5005384160 E(MP2)= -2047.1776021180 4 E(MCSCF)= -2043.4854374977 E(MP2)= -2047.1691284751 5 E(MCSCF)= -2043.4817638423 E(MP2)= -2047.1546482092 6 E(MCSCF)= -2043.4515357718 E(MP2)= -2047.1405296446 7 E(MCSCF)= -2043.4216157575 E(MP2)= -2047.1088396143 8 E(MCSCF)= -2043.4169115900 E(MP2)= -2047.0995904794 THE UNPERTURBED CAS-CI STATE(S) WERE PRINTED ABOVE *** PERTURBED MCQDPT STATES *** (FROM DIAGONALIZATION OF 2ND ORDER EFFECTIVE HAMILTONIAN) THE ROTATION FROM CAS-CI STATES (ROWS) TO QDPT STATES (COLUMNS) IS 1 2 3 4 5 1 0.9976177 -0.0192280 0.0129513 0.0302908 -0.0526535 2 0.0193505 0.9893607 0.0282930 0.0494804 0.0514663 3 0.0065897 -0.0741447 0.8763664 0.0275510 0.3740022 4 -0.0605823 -0.0111945 0.2261315 0.5254032 -0.7694680 5 -0.0030011 0.0453942 0.1975884 -0.8419460 -0.4796029 6 -0.0106099 0.0693177 0.3631390 0.0650908 -0.1750555 7 -0.0080069 -0.0911433 -0.0613539 0.0741216 -0.0117546 8 0.0220254 -0.0004587 -0.0721310 -0.0349665 -0.0426455 6 7 8 1 -0.0049751 -0.0049525 -0.0219598 2 -0.1126552 0.0457455 -0.0104641 3 -0.2737299 -0.0443255 0.0944012 4 -0.2342992 -0.1412934 0.0456018 5 -0.1350424 0.0054912 -0.0415997 6 0.8152721 0.3938299 -0.0925245 7 -0.4175027 0.8517274 -0.2872007 8 -0.0156970 0.3088406 0.9463834 STATE # 1 ENERGY = -2047.343623437 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 -0.898403 22220000 3 -0.106006 222+0-00 4 0.070737 222+00-0 5 -0.103488 222+000- 6 0.066673 22202000 7 -0.069413 2220+-00 10 0.100517 22200200 16 0.101318 22+2-000 17 0.063425 22+20-00 18 0.063034 22+200-0 21 -0.074830 22+-+-00 27 0.059789 22+-0200 32 -0.065144 22+-0020 58 -0.058970 2202+0-0 63 0.074854 22020020 106 -0.103951 2+22-000 107 -0.062234 2+220-00 108 0.055833 2+2200-0 492 -0.065912 +2220-00 493 -0.087485 +22200-0 500 0.062987 +22-+00- 505 -0.095198 +22-0+0- 506 0.067150 +22+0-0- 541 -0.051457 +2-20+0- 1284 0.092297 02220002 STATE # 2 ENERGY = -2047.201682734 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 2 0.861709 222+-000 4 0.085950 222+00-0 5 -0.054868 222+000- 7 0.116676 2220+-00 9 0.079677 2220+00- 16 -0.218166 22+2-000 17 -0.064015 22+20-00 23 0.050927 22+-+0-0 24 -0.132801 22++-0-0 39 -0.070416 22+0-200 74 -0.069258 220+-020 106 0.126899 2+22-000 111 0.051520 2+2-+-00 112 0.061783 2+2+--00 113 -0.061367 2+2-+0-0 146 -0.065009 2+-22000 149 0.073548 2+-2+0-0 497 0.095933 +22+--00 499 0.091018 +22+-0-0 517 0.058606 +220-+0- 560 0.061007 +2-+-+0- 1278 -0.053716 0222+00- 1296 -0.075449 022+-002 STATE # 3 ENERGY = -2047.177602118 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 0.128741 22220000 2 0.268340 222+-000 3 0.134793 222+0-00 6 0.177870 22202000 9 0.062008 2220+00- 16 0.699544 22+2-000 18 0.106979 22+200-0 19 -0.056659 22+2000- 21 0.072489 22+-+-00 25 0.066662 22+-+00- 39 0.063940 22+0-200 56 -0.079651 22022000 58 0.050988 2202+0-0 74 -0.052806 220+-020 106 -0.383604 2+22-000 146 0.103658 2+-22000 149 -0.085690 2+-2+0-0 150 -0.105874 2++2-0-0 491 -0.055106 +222-000 492 -0.104153 +2220-00 496 -0.062303 +22-+-00 497 0.052675 +22+--00 505 0.055506 +22-0+0- 531 0.055290 +2-22000 533 0.062263 +2+2--00 535 0.064444 +2+2-0-0 536 -0.059461 +2-2+00- 562 0.060244 +2+--+0- 705 -0.050942 ++22-0-0 1278 -0.052963 0222+00- 1336 -0.065958 02+2-002 STATE # 4 ENERGY = -2047.169128475 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 4 -0.052821 222+00-0 16 0.413465 22+2-000 18 0.093645 22+200-0 20 -0.109871 22+-2000 106 0.777363 2+22-000 107 0.116294 2+220-00 108 0.070979 2+2200-0 110 -0.124456 2+2-2000 129 0.086908 2+20-200 146 0.052745 2+-22000 148 0.082564 2++2--00 149 -0.059310 2+-2+0-0 150 0.052470 2++2-0-0 163 -0.050313 2++-2-00 169 0.055818 2++--200 249 0.067036 2+02-020 491 -0.085901 +222-000 703 0.053860 ++22--00 705 0.067995 ++22-0-0 732 0.071141 ++2--+0- 1461 -0.072877 0+22-002 STATE # 5 ENERGY = -2047.154648209 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 2 -0.071252 222+-000 3 0.117549 222+0-00 5 -0.305481 222+000- 6 0.088211 22202000 7 -0.226781 2220+-00 9 0.110059 2220+00- 10 0.113819 22200200 15 -0.126210 22200002 19 -0.087007 22+2000- 20 0.074242 22+-2000 21 -0.118360 22+-+-00 22 0.052605 22++--00 26 -0.082853 22++-00- 27 0.073117 22+-0200 35 -0.073452 22+-0002 106 0.095083 2+22-000 109 0.051342 2+22000- 111 0.066336 2+2-+-00 491 0.642369 +222-000 492 -0.239020 +2220-00 495 0.139590 +22-2000 500 -0.069571 +22-+00- 501 -0.079630 +22+-00- 505 0.066611 +22-0+0- 506 0.123030 +22+0-0- 522 0.070743 +220-002 531 -0.082170 +2-22000 533 0.052655 +2+2--00 535 0.077322 +2+2-0-0 536 -0.079735 +2-2+00- 634 0.053338 +202-020 1275 -0.064258 02222000 1276 0.180740 0222+-00 1278 -0.067796 0222+00- 1279 -0.118808 02220200 1284 0.096418 02220002 STATE # 6 ENERGY = -2047.140529645 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 3 -0.413903 222+0-00 6 -0.424995 22202000 7 0.250924 2220+-00 8 0.111040 2220+0-0 10 0.069812 22200200 16 0.204874 22+2-000 17 0.166821 22+20-00 18 0.064921 22+200-0 20 0.163897 22+-2000 22 -0.255355 22++--00 23 -0.105295 22+-+0-0 56 0.141938 22022000 57 -0.089054 2202+-00 60 -0.081635 22020200 107 -0.173347 2+220-00 110 -0.145998 2+2-2000 112 0.180062 2+2+--00 118 0.051750 2+2-0+-0 146 -0.092349 2+-22000 147 0.124030 2+-2+-00 153 0.086174 2+-20200 316 0.066904 20222000 491 0.211388 +222-000 495 0.068803 +22-2000 497 0.085977 +22+--00 500 -0.142531 +22-+00- 501 0.057520 +22+-00- 511 -0.059532 +2202-00 514 0.074256 +220-200 531 -0.067456 +2-22000 535 0.052316 +2+2-0-0 STATE # 7 ENERGY = -2047.108839614 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 0.077884 22220000 3 0.099398 222+0-00 4 0.101603 222+00-0 5 -0.206053 222+000- 6 -0.110282 22202000 8 0.128192 2220+0-0 9 -0.118361 2220+00- 10 0.230542 22200200 11 -0.111428 22200+-0 15 -0.106349 22200002 19 -0.127283 22+2000- 20 0.189402 22+-2000 21 -0.102292 22+-+-00 22 -0.184742 22++--00 23 -0.117876 22+-+0-0 24 0.122647 22++-0-0 25 0.075654 22+-+00- 28 0.091891 22+-0+-0 29 -0.085009 22++0--0 35 -0.059882 22+-0002 56 0.168302 22022000 57 -0.083215 2202+-00 58 -0.086218 2202+0-0 59 0.092540 2202+00- 60 -0.072285 22020200 61 0.086817 22020+-0 106 0.050186 2+22-000 107 0.155382 2+220-00 109 0.066637 2+22000- 110 0.136356 2+2-2000 111 -0.072776 2+2-+-00 112 -0.074331 2+2+--00 117 -0.100374 2+2-0200 148 -0.067685 2++2--00 491 -0.356448 +222-000 492 -0.375693 +2220-00 493 -0.083162 +22200-0 495 -0.167486 +22-2000 497 -0.076858 +22+--00 498 0.056123 +22-+0-0 502 0.061432 +22-0200 505 0.061647 +22-0+0- 506 0.112359 +22+0-0- 531 0.055194 +2-22000 533 0.073217 +2+2--00 535 -0.088025 +2+2-0-0 536 0.079311 +2-2+00- 541 0.070391 +2-20+0- 1279 -0.139240 02220200 1280 -0.059385 02220+-0 1284 0.061596 02220002 STATE # 8 ENERGY = -2047.099590479 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 0.061766 22220000 3 -0.061102 222+0-00 4 -0.223086 222+00-0 5 -0.080184 222+000- 7 0.148471 2220+-00 8 -0.177678 2220+0-0 10 0.101913 22200200 11 0.126678 22200+-0 12 -0.094989 22200+0- 15 -0.080209 22200002 16 -0.062111 22+2-000 17 -0.054593 22+20-00 18 -0.075207 22+200-0 19 -0.096986 22+2000- 20 -0.245044 22+-2000 22 0.054502 22++--00 23 0.158888 22+-+0-0 24 -0.155433 22++-0-0 26 0.080812 22++-00- 27 0.146612 22+-0200 28 -0.067754 22+-0+-0 29 0.064123 22++0--0 33 -0.052784 22+-00+- 56 -0.096584 22022000 58 0.084356 2202+0-0 107 -0.286037 2+220-00 110 -0.228050 2+2-2000 111 0.187797 2+2-+-00 112 0.183554 2+2+--00 117 0.056680 2+2-0200 146 -0.100238 2+-22000 147 0.097372 2+-2+-00 148 0.085693 2++2--00 316 0.093613 20222000 317 -0.062763 2022+-00 491 -0.192106 +222-000 492 -0.325294 +2220-00 495 -0.084490 +22-2000 497 -0.112086 +22+--00 505 0.057842 +22-0+0- 506 0.078209 +22+0-0- 531 0.152212 +2-22000 533 0.077163 +2+2--00 534 -0.105875 +2-2+0-0 535 -0.084794 +2+2-0-0 544 0.056134 +2-200+- 706 -0.082798 +-22+00- 707 0.056854 ++22-00- 1279 -0.114756 02220200 1280 -0.052142 02220+-0 ...... END OF MC-QDPT2 (MR-MP2) CALCULATION ...... ..... DONE WITH MP2 ENERGY ..... CPU 0: STEP CPU TIME= 1373.28 TOTAL CPU TIME= 5481.3 ( 91.4 MIN) TOTAL WALL CLOCK TIME= 7354.2 SECONDS, CPU UTILIZATION IS 74.53% ****************************************** DETERMINATION OF DIABATIC STATES BASED ON MCQDPT WAVE FUNCTIONS PROGRAM WRITTEN BY H.NAKAMURA, D.G.TRUHLAR ****************************************** ======= INPUT VALUES OF $DIABAT ======= PARAMETER FOR SYMMETRY OF DMOS: DMOSYM= F PARAMETER FOR REFERENCE GEOMETRY MOS: REFMOS= T (IF TRUE, $DFMVEC INPUT REQUIRED) PARAMETER FOR DOMINANT CSF SELECTION REFGRP= T (IF TRUE, $REFCSF AND PERHAPS $REFQD INPUT REQUIRED) PARAMETERS FOR ADIABATIC STATE SELECTION: NGRST= 0 WITH BLOCK WEIGHTING 0.000 IN 3-FOLD'S NO TERM NDIAST= 8 WITH BLOCK WEIGHTING 1.000 IN 3-FOLD'S NO TERM NEXST= 0 WITH BLOCK WEIGHTING 0.000 IN 3-FOLD'S NO TERM NOTE: MCSCF FOUND 8 STATES OF DESIRED SPIN. NOTE: MCSCF WEIGHTED THE FIRST 8 STATES. PARAMETERS FOR 3-FOLD WAY'S D3 FUNCTION SA-NO TERM SS-ON TERM TDM TERM ALPHAN= 2.00 ALPHAR= 1.00 ALPHAT= 0.50 PARAMETERS FOR 3-FOLD-WAY OR 4-FOLD-WAY ITERS: MAXIT= 200 CONVTH= 1.00E-06 REFERENCE STATE SELECTION THRESHOLD SLCTTH=0.050 PARAMETERS FOR FINE TUNING THE 4-FOLD WAY: NUMBER OF RESOLUTION MOS NDLAP= 0 (PRE-4-FOLD WAY STEP, USING $DPSVEC) NMLAP= 8 (FOUR-FOLD WAY STEP, USING $DIAVEC) ORIENT= F (IF TRUE, PROVIDE $LCLDC IF NDLAP>0, $LCLVL IF NMLAP>0) IN CASE PRE-FOUR-FOLD WAY IS USED (NDLAP>0), ELECTRON OCCUPANCY THRESHOLDS TO SEPARATE FIL/DIF/VIR ACTIVE SPACE RESOLUTION > THDOC= 1.800 WILL BE "DOC" PART OF ACTIVE SPACE (IF PRE-4-FOLD) < THVIR= 0.200 WILL BE "VIR" PART OF ACTIVE SPACE (IF 4-FOLD) BETWEEN THESE IS THE "VAL" PART OF ACTIVE SPACE. ACTIVE SPACE CHARACTERIZATION FOR THE FOUR-FOLD WAY: (KEYWORD MOSLAB) 1 1 1 1 1 1 1 1 ORBITAL AND STATE SIZES FOR DIABATIZATION: NUMBER OF FILLED ORBITALS= 97 NUMBER OF ACTIVE ORBITALS= 8 (THESE WILL BE TURNED INTO DMOS) NUMBER OF MOLECULAR ORBITALS= 438 NUMBER OF ATOMIC ORBITALS= 465 NUMBER OF ELECTRONIC STATES OF CORRECT SPIN: 8 NUMBER OF STATES USED DURING DMO GENERATION: 8 NUMBER OF STATES TO BE DIABATIZED: 8 BEGINNING DIABATIZATION OF THE MCQDPT ADIABATIC "STATES", PREPARED BY ROTATING THE DMO-BASED CAS-CI STATES BY THE QDPT 2ND ORDER STATE ROTATION. READING MCSCF-LEVEL DOMINANT CSF INFORMATION FROM THE $REFCSF INPUT GROUP. TOTAL NO. OF IMPORTANT CSF'S IN ALL STATES= 97 CSF 1 IS DOMINANT IN STATE 1 CSF 15 IS DOMINANT IN STATE 5 CSF 57 IS DOMINANT IN STATE 1 CSF 60 IS DOMINANT IN STATE 1 CSF 106 IS DOMINANT IN STATE 8 CSF 109 IS DOMINANT IN STATE 7 CSF 119 IS DOMINANT IN STATE 1 CSF 122 IS DOMINANT IN STATE 6 CSF 316 IS DOMINANT IN STATE 7 CSF 325 IS DOMINANT IN STATE 7 CSF 504 IS DOMINANT IN STATE 6 CSF 580 IS DOMINANT IN STATE 6 CSF 890 IS DOMINANT IN STATE 6 CSF 891 IS DOMINANT IN STATE 5 CSF 1275 IS DOMINANT IN STATE 6 CSF 2 IS DOMINANT IN STATE 5 CSF 16 IS DOMINANT IN STATE 6 CSF 107 IS DOMINANT IN STATE 8 CSF 108 IS DOMINANT IN STATE 8 CSF 491 IS DOMINANT IN STATE 2 CSF 492 IS DOMINANT IN STATE 4 CSF 493 IS DOMINANT IN STATE 3 CSF 522 IS DOMINANT IN STATE 2 CSF 531 IS DOMINANT IN STATE 6 CSF 577 IS DOMINANT IN STATE 6 CSF 581 IS DOMINANT IN STATE 2 CSF 632 IS DOMINANT IN STATE 2 CSF 713 IS DOMINANT IN STATE 2 CSF 719 IS DOMINANT IN STATE 2 CSF 893 IS DOMINANT IN STATE 2 CSF 1065 IS DOMINANT IN STATE 4 CSF 1076 IS DOMINANT IN STATE 2 CSF 1276 IS DOMINANT IN STATE 6 CSF 18 IS DOMINANT IN STATE 8 CSF 530 IS DOMINANT IN STATE 3 CSF 629 IS DOMINANT IN STATE 3 CSF 638 IS DOMINANT IN STATE 3 CSF 716 IS DOMINANT IN STATE 3 CSF 897 IS DOMINANT IN STATE 3 CSF 1066 IS DOMINANT IN STATE 3 CSF 1084 IS DOMINANT IN STATE 3 CSF 1279 IS DOMINANT IN STATE 6 CSF 1282 IS DOMINANT IN STATE 8 CSF 3 IS DOMINANT IN STATE 7 CSF 17 IS DOMINANT IN STATE 4 CSF 494 IS DOMINANT IN STATE 5 CSF 497 IS DOMINANT IN STATE 6 CSF 501 IS DOMINANT IN STATE 7 CSF 507 IS DOMINANT IN STATE 6 CSF 510 IS DOMINANT IN STATE 5 CSF 528 IS DOMINANT IN STATE 4 CSF 578 IS DOMINANT IN STATE 8 CSF 701 IS DOMINANT IN STATE 6 CSF 715 IS DOMINANT IN STATE 4 CSF 899 IS DOMINANT IN STATE 5 CSF 1277 IS DOMINANT IN STATE 8 CSF 1280 IS DOMINANT IN STATE 6 CSF 4 IS DOMINANT IN STATE 7 CSF 6 IS DOMINANT IN STATE 7 CSF 7 IS DOMINANT IN STATE 5 CSF 19 IS DOMINANT IN STATE 7 CSF 112 IS DOMINANT IN STATE 5 CSF 317 IS DOMINANT IN STATE 8 CSF 499 IS DOMINANT IN STATE 6 CSF 513 IS DOMINANT IN STATE 5 CSF 639 IS DOMINANT IN STATE 5 CSF 892 IS DOMINANT IN STATE 8 CSF 1067 IS DOMINANT IN STATE 7 CSF 1278 IS DOMINANT IN STATE 7 CSF 1284 IS DOMINANT IN STATE 5 CSF 32 IS DOMINANT IN STATE 6 CSF 116 IS DOMINANT IN STATE 7 CSF 146 IS DOMINANT IN STATE 6 CSF 191 IS DOMINANT IN STATE 8 CSF 192 IS DOMINANT IN STATE 8 CSF 195 IS DOMINANT IN STATE 6 CSF 196 IS DOMINANT IN STATE 6 CSF 320 IS DOMINANT IN STATE 6 CSF 321 IS DOMINANT IN STATE 6 CSF 576 IS DOMINANT IN STATE 6 CSF 702 IS DOMINANT IN STATE 8 CSF 703 IS DOMINANT IN STATE 7 CSF 894 IS DOMINANT IN STATE 6 CSF 895 IS DOMINANT IN STATE 8 CSF 896 IS DOMINANT IN STATE 6 CSF 1281 IS DOMINANT IN STATE 6 CSF 1456 IS DOMINANT IN STATE 6 CSF 128 IS DOMINANT IN STATE 7 CSF 318 IS DOMINANT IN STATE 8 CSF 322 IS DOMINANT IN STATE 7 CSF 505 IS DOMINANT IN STATE 7 CSF 535 IS DOMINANT IN STATE 7 CSF 582 IS DOMINANT IN STATE 7 CSF 117 IS DOMINANT IN STATE 8 CSF 500 IS DOMINANT IN STATE 8 CSF 509 IS DOMINANT IN STATE 8 CSF 704 IS DOMINANT IN STATE 8 READING MCQDPT-LEVEL DOMINANT CSF INFORMATION FROM THE $REFQD INPUT GROUP. TOTAL NO. OF IMPORTANT CSF'S IN ALL STATES= 98 CSF 1 IS DOMINANT IN STATE 1 CSF 2 IS DOMINANT IN STATE 2 CSF 3 IS DOMINANT IN STATE 6 CSF 6 IS DOMINANT IN STATE 6 CSF 7 IS DOMINANT IN STATE 5 CSF 10 IS DOMINANT IN STATE 7 CSF 21 IS DOMINANT IN STATE 8 CSF 27 IS DOMINANT IN STATE 1 CSF 32 IS DOMINANT IN STATE 1 CSF 58 IS DOMINANT IN STATE 8 CSF 63 IS DOMINANT IN STATE 1 CSF 500 IS DOMINANT IN STATE 6 CSF 505 IS DOMINANT IN STATE 7 CSF 506 IS DOMINANT IN STATE 1 CSF 541 IS DOMINANT IN STATE 1 CSF 1284 IS DOMINANT IN STATE 1 CSF 4 IS DOMINANT IN STATE 8 CSF 16 IS DOMINANT IN STATE 4 CSF 17 IS DOMINANT IN STATE 8 CSF 20 IS DOMINANT IN STATE 8 CSF 23 IS DOMINANT IN STATE 8 CSF 24 IS DOMINANT IN STATE 8 CSF 74 IS DOMINANT IN STATE 2 CSF 106 IS DOMINANT IN STATE 3 CSF 149 IS DOMINANT IN STATE 2 CSF 496 IS DOMINANT IN STATE 2 CSF 517 IS DOMINANT IN STATE 2 CSF 560 IS DOMINANT IN STATE 2 CSF 1288 IS DOMINANT IN STATE 2 CSF 1296 IS DOMINANT IN STATE 2 CSF 56 IS DOMINANT IN STATE 8 CSF 107 IS DOMINANT IN STATE 6 CSF 108 IS DOMINANT IN STATE 3 CSF 129 IS DOMINANT IN STATE 3 CSF 146 IS DOMINANT IN STATE 3 CSF 181 IS DOMINANT IN STATE 3 CSF 249 IS DOMINANT IN STATE 3 CSF 316 IS DOMINANT IN STATE 3 CSF 317 IS DOMINANT IN STATE 3 CSF 318 IS DOMINANT IN STATE 3 CSF 730 IS DOMINANT IN STATE 3 CSF 732 IS DOMINANT IN STATE 3 CSF 811 IS DOMINANT IN STATE 3 CSF 1453 IS DOMINANT IN STATE 3 CSF 1461 IS DOMINANT IN STATE 3 CSF 18 IS DOMINANT IN STATE 4 CSF 39 IS DOMINANT IN STATE 4 CSF 110 IS DOMINANT IN STATE 8 CSF 113 IS DOMINANT IN STATE 4 CSF 491 IS DOMINANT IN STATE 5 CSF 492 IS DOMINANT IN STATE 7 CSF 562 IS DOMINANT IN STATE 4 CSF 1328 IS DOMINANT IN STATE 4 CSF 1336 IS DOMINANT IN STATE 4 CSF 5 IS DOMINANT IN STATE 5 CSF 9 IS DOMINANT IN STATE 5 CSF 15 IS DOMINANT IN STATE 7 CSF 19 IS DOMINANT IN STATE 7 CSF 35 IS DOMINANT IN STATE 5 CSF 109 IS DOMINANT IN STATE 5 CSF 111 IS DOMINANT IN STATE 8 CSF 493 IS DOMINANT IN STATE 7 CSF 495 IS DOMINANT IN STATE 5 CSF 497 IS DOMINANT IN STATE 7 CSF 514 IS DOMINANT IN STATE 5 CSF 522 IS DOMINANT IN STATE 5 CSF 536 IS DOMINANT IN STATE 8 CSF 634 IS DOMINANT IN STATE 5 CSF 1275 IS DOMINANT IN STATE 5 CSF 1276 IS DOMINANT IN STATE 5 CSF 1278 IS DOMINANT IN STATE 5 CSF 1279 IS DOMINANT IN STATE 7 CSF 11 IS DOMINANT IN STATE 8 CSF 12 IS DOMINANT IN STATE 6 CSF 22 IS DOMINANT IN STATE 8 CSF 112 IS DOMINANT IN STATE 6 CSF 117 IS DOMINANT IN STATE 8 CSF 147 IS DOMINANT IN STATE 6 CSF 153 IS DOMINANT IN STATE 6 CSF 501 IS DOMINANT IN STATE 6 CSF 706 IS DOMINANT IN STATE 6 CSF 57 IS DOMINANT IN STATE 7 CSF 528 IS DOMINANT IN STATE 7 CSF 534 IS DOMINANT IN STATE 7 CSF 535 IS DOMINANT IN STATE 7 CSF 640 IS DOMINANT IN STATE 7 CSF 8 IS DOMINANT IN STATE 8 CSF 28 IS DOMINANT IN STATE 8 CSF 29 IS DOMINANT IN STATE 8 CSF 30 IS DOMINANT IN STATE 8 CSF 59 IS DOMINANT IN STATE 8 CSF 60 IS DOMINANT IN STATE 8 CSF 61 IS DOMINANT IN STATE 8 CSF 148 IS DOMINANT IN STATE 8 CSF 154 IS DOMINANT IN STATE 8 CSF 531 IS DOMINANT IN STATE 8 CSF 537 IS DOMINANT IN STATE 8 CSF 544 IS DOMINANT IN STATE 8 THE FULL CSF EXPANSIONS FOR THE ADIABATIC MCQDPT STATES WERE PRINTED IN THE MCQDPT STEP, SEE ABOVE. ONLY CONFIGURATIONS ENTERED IN $REFQD WILL BE PRINTED BELOW. CI COEFS OF DOMINANT CSFS IN MCQDPT STATES. IF THE TOTAL WEIGHT OF THE DOMINANT CSF LIST IN ANY ADIABATIC STATE IS SMALL, THE LIST OF DOMINANT CSF'S SHOULD BE RECONSIDERED. STATE # 1 ENERGY = -2047.34362344 1 1 1 -0.89840309 2 2 2 0.00158052 3 3 6 -0.10600620 4 6 6 0.06667256 5 7 5 -0.06941275 6 10 7 0.10051672 7 21 8 -0.07482999 8 27 1 0.05978859 9 32 1 -0.06514434 10 58 8 -0.05896973 11 63 1 0.07485426 12 500 6 0.06298690 13 505 7 -0.09519764 14 506 1 0.06715015 15 541 1 -0.05145700 16 1284 1 0.09229674 17 4 8 0.07073656 18 16 4 0.10131836 19 17 8 0.06342534 20 20 8 0.00164767 21 23 8 0.03472095 22 24 8 -0.00913360 23 74 2 -0.00941114 24 106 3 -0.10395084 25 149 2 -0.02301177 26 496 2 0.00492101 27 517 2 -0.00720135 28 560 2 -0.00669344 29 1288 2 0.00017781 30 1296 2 0.00284083 31 56 8 0.03946201 32 107 6 -0.06223440 33 108 3 0.05583322 34 129 3 -0.01798079 35 146 3 -0.00215695 36 181 3 0.00537638 37 249 3 -0.00818119 38 316 3 0.02103294 39 317 3 0.00618979 40 318 3 -0.02058861 41 730 3 0.00689454 42 732 3 -0.01064948 43 811 3 -0.00550753 44 1453 3 0.00475856 45 1461 3 0.01041288 46 18 4 0.06303434 47 39 4 0.02037455 48 110 8 -0.01109804 49 113 4 0.01620834 50 491 5 -0.04008460 51 492 7 -0.06591249 52 562 4 0.00840106 53 1328 4 -0.00439024 54 1336 4 -0.01010151 55 5 5 -0.10348804 56 9 5 0.00267984 57 15 7 0.02735334 58 19 7 0.00956183 59 35 5 0.01763368 60 109 5 -0.01703959 61 111 8 0.03498617 62 493 7 -0.08748516 63 495 5 -0.00993043 64 497 7 0.01750165 65 514 5 -0.00703985 66 522 5 -0.00856179 67 536 8 0.01602756 68 634 5 -0.00534404 69 1275 5 0.01724259 70 1276 5 -0.02850233 71 1278 5 -0.02827552 72 1279 7 0.03599267 73 11 8 0.01205435 74 12 6 -0.00008458 75 22 8 0.02000522 76 112 6 -0.00600622 77 117 8 -0.03564703 78 147 6 0.02682570 79 153 6 -0.01181490 80 501 6 -0.03893256 81 706 6 -0.01513479 82 57 7 0.00906966 83 528 7 0.00998160 84 534 7 0.02096668 85 535 7 0.00353020 86 640 7 -0.00690318 87 8 8 -0.01731554 88 28 8 0.04605628 89 29 8 0.00478794 90 30 8 -0.01939899 91 59 8 0.01941739 92 60 8 0.03848863 93 61 8 -0.04794247 94 148 8 -0.00142551 95 154 8 -0.01255265 96 531 8 -0.00683575 97 537 8 -0.01674967 98 544 8 0.00850576 TOTAL WEIGHT OF ALL DOMINANT CSFS IN THIS STATE IS 98.0% CI COEFS OF DOMINANT CSFS IN MCQDPT STATES. IF THE TOTAL WEIGHT OF THE DOMINANT CSF LIST IN ANY ADIABATIC STATE IS SMALL, THE LIST OF DOMINANT CSF'S SHOULD BE RECONSIDERED. STATE # 2 ENERGY = -2047.20168273 1 1 1 -0.04639584 2 2 2 0.86170885 3 3 6 0.03529330 4 6 6 0.02966277 5 7 5 0.11667589 6 10 7 -0.03813821 7 21 8 -0.04707774 8 27 1 -0.01634739 9 32 1 -0.02532085 10 58 8 -0.01010758 11 63 1 0.01646003 12 500 6 -0.00348815 13 505 7 0.03578442 14 506 1 -0.00727432 15 541 1 -0.00287150 16 1284 1 0.00777388 17 4 8 0.08595045 18 16 4 -0.21816637 19 17 8 -0.06401509 20 20 8 0.01917678 21 23 8 0.05092661 22 24 8 -0.13280063 23 74 2 -0.06925755 24 106 3 0.12689860 25 149 2 0.07354848 26 496 2 -0.00539941 27 517 2 0.05860647 28 560 2 0.06100700 29 1288 2 -0.04444509 30 1296 2 -0.07544852 31 56 8 -0.00770244 32 107 6 0.02345946 33 108 3 -0.03024630 34 129 3 0.04572359 35 146 3 -0.06500863 36 181 3 -0.01142939 37 249 3 0.01563813 38 316 3 -0.01280878 39 317 3 -0.02008213 40 318 3 0.01529906 41 730 3 -0.03074255 42 732 3 0.01820855 43 811 3 0.00464249 44 1453 3 -0.00413413 45 1461 3 -0.01285631 46 18 4 -0.01057635 47 39 4 -0.07041605 48 110 8 -0.00363583 49 113 4 -0.06136728 50 491 5 0.02845531 51 492 7 -0.01830111 52 562 4 -0.03104237 53 1328 4 0.00754972 54 1336 4 0.02332742 55 5 5 -0.05486762 56 9 5 0.07967734 57 15 7 -0.02512048 58 19 7 -0.00302407 59 35 5 -0.00561124 60 109 5 0.01536514 61 111 8 0.05152012 62 493 7 -0.01615338 63 495 5 0.03504056 64 497 7 0.09593302 65 514 5 0.01779093 66 522 5 -0.00215820 67 536 8 0.00196989 68 634 5 -0.00293943 69 1275 5 0.02786255 70 1276 5 -0.00630217 71 1278 5 -0.05371553 72 1279 7 0.00138838 73 11 8 -0.00762158 74 12 6 0.01819172 75 22 8 -0.04928811 76 112 6 0.06178295 77 117 8 0.01483647 78 147 6 -0.02119363 79 153 6 -0.00588220 80 501 6 0.00127876 81 706 6 -0.01239235 82 57 7 -0.00843825 83 528 7 0.00188632 84 534 7 -0.00157265 85 535 7 -0.01274334 86 640 7 -0.00376874 87 8 8 -0.04591839 88 28 8 0.01359977 89 29 8 -0.00973959 90 30 8 0.00756371 91 59 8 0.01293096 92 60 8 0.00948554 93 61 8 -0.01051485 94 148 8 -0.00050937 95 154 8 0.00998985 96 531 8 -0.00665532 97 537 8 -0.02160265 98 544 8 0.00213819 TOTAL WEIGHT OF ALL DOMINANT CSFS IN THIS STATE IS 94.9% CI COEFS OF DOMINANT CSFS IN MCQDPT STATES. IF THE TOTAL WEIGHT OF THE DOMINANT CSF LIST IN ANY ADIABATIC STATE IS SMALL, THE LIST OF DOMINANT CSF'S SHOULD BE RECONSIDERED. STATE # 3 ENERGY = -2047.17760212 1 1 1 0.12874080 2 2 2 0.26834039 3 3 6 0.13479338 4 6 6 0.17786957 5 7 5 -0.03682157 6 10 7 -0.04848632 7 21 8 0.07248878 8 27 1 -0.01432290 9 32 1 0.01529111 10 58 8 0.05098830 11 63 1 -0.03202439 12 500 6 0.00270526 13 505 7 0.05550559 14 506 1 0.00255668 15 541 1 0.03318621 16 1284 1 0.00166309 17 4 8 0.02264449 18 16 4 0.69954352 19 17 8 0.03448701 20 20 8 -0.03149523 21 23 8 -0.03612258 22 24 8 -0.00866451 23 74 2 -0.05280589 24 106 3 -0.38360353 25 149 2 -0.08568992 26 496 2 -0.06230296 27 517 2 0.01579589 28 560 2 -0.02062466 29 1288 2 -0.02513158 30 1296 2 -0.02174550 31 56 8 -0.07965055 32 107 6 -0.03697973 33 108 3 -0.02483307 34 129 3 -0.03811279 35 146 3 0.10365750 36 181 3 0.02556749 37 249 3 -0.03916314 38 316 3 -0.01185011 39 317 3 0.01064102 40 318 3 0.00298149 41 730 3 0.01188031 42 732 3 -0.03268883 43 811 3 -0.01176635 44 1453 3 0.01827012 45 1461 3 0.03739193 46 18 4 0.10697946 47 39 4 0.06393982 48 110 8 0.01025525 49 113 4 0.02684655 50 491 5 -0.05510601 51 492 7 -0.10415280 52 562 4 0.06024355 53 1328 4 -0.03474369 54 1336 4 -0.06595830 55 5 5 -0.03148462 56 9 5 0.06200759 57 15 7 -0.03218422 58 19 7 -0.05665882 59 35 5 -0.02954643 60 109 5 0.02255399 61 111 8 -0.04571868 62 493 7 -0.01914241 63 495 5 0.03248945 64 497 7 0.05267487 65 514 5 -0.02007381 66 522 5 0.01238131 67 536 8 -0.05946053 68 634 5 0.00919862 69 1275 5 -0.01271885 70 1276 5 0.03352779 71 1278 5 -0.05296301 72 1279 7 -0.02563692 73 11 8 -0.01966286 74 12 6 0.00354103 75 22 8 0.04891779 76 112 6 -0.02457069 77 117 8 0.01198596 78 147 6 0.02092768 79 153 6 0.00149921 80 501 6 -0.03206514 81 706 6 0.02586410 82 57 7 -0.00248246 83 528 7 -0.00983215 84 534 7 0.00055360 85 535 7 0.06444363 86 640 7 -0.00815108 87 8 8 0.01249233 88 28 8 -0.02107128 89 29 8 -0.02312564 90 30 8 0.02272219 91 59 8 -0.02920638 92 60 8 -0.00589545 93 61 8 0.01997018 94 148 8 0.02226903 95 154 8 -0.00061355 96 531 8 0.05528957 97 537 8 0.02088553 98 544 8 0.00374476 TOTAL WEIGHT OF ALL DOMINANT CSFS IN THIS STATE IS 92.0% CI COEFS OF DOMINANT CSFS IN MCQDPT STATES. IF THE TOTAL WEIGHT OF THE DOMINANT CSF LIST IN ANY ADIABATIC STATE IS SMALL, THE LIST OF DOMINANT CSF'S SHOULD BE RECONSIDERED. STATE # 4 ENERGY = -2047.16912848 1 1 1 -0.03659413 2 2 2 0.00058916 3 3 6 0.01552752 4 6 6 0.02465094 5 7 5 0.00746073 6 10 7 0.00049984 7 21 8 0.01517315 8 27 1 -0.00481500 9 32 1 0.01678475 10 58 8 -0.04605394 11 63 1 -0.02337593 12 500 6 0.00574083 13 505 7 -0.00510171 14 506 1 -0.00325247 15 541 1 0.00263178 16 1284 1 -0.00053443 17 4 8 -0.05282074 18 16 4 0.41346511 19 17 8 0.02512897 20 20 8 -0.10987128 21 23 8 0.04251739 22 24 8 0.01178340 23 74 2 -0.02536949 24 106 3 0.77736291 25 149 2 -0.05931000 26 496 2 -0.00283828 27 517 2 0.00328474 28 560 2 -0.02347707 29 1288 2 -0.00196715 30 1296 2 -0.00078814 31 56 8 0.03749845 32 107 6 0.11629383 33 108 3 0.07097870 34 129 3 0.08690821 35 146 3 0.05274454 36 181 3 -0.04970732 37 249 3 0.06703586 38 316 3 -0.03101375 39 317 3 -0.03325255 40 318 3 0.00662796 41 730 3 -0.04720072 42 732 3 0.07114099 43 811 3 0.04566385 44 1453 3 -0.03694620 45 1461 3 -0.07287704 46 18 4 0.09364502 47 39 4 0.04074627 48 110 8 -0.12445569 49 113 4 0.04142464 50 491 5 -0.08590084 51 492 7 0.00209557 52 562 4 0.03746212 53 1328 4 -0.01965351 54 1336 4 -0.03888374 55 5 5 0.01959988 56 9 5 0.00025849 57 15 7 0.00439564 58 19 7 -0.02829327 59 35 5 -0.00247999 60 109 5 -0.02160519 61 111 8 0.03353737 62 493 7 -0.01426619 63 495 5 0.00714429 64 497 7 -0.00988191 65 514 5 -0.00914222 66 522 5 -0.00347983 67 536 8 -0.02076763 68 634 5 -0.00333336 69 1275 5 -0.00261290 70 1276 5 -0.01011285 71 1278 5 0.00847802 72 1279 7 0.00580120 73 11 8 -0.00116543 74 12 6 -0.00048623 75 22 8 0.02723449 76 112 6 0.01589902 77 117 8 -0.00811687 78 147 6 0.02818227 79 153 6 -0.00926987 80 501 6 -0.00093574 81 706 6 -0.03787152 82 57 7 0.04773321 83 528 7 -0.00118431 84 534 7 0.01546495 85 535 7 0.02417079 86 640 7 0.00134618 87 8 8 -0.02203668 88 28 8 0.00565564 89 29 8 -0.00604885 90 30 8 0.00393330 91 59 8 0.00097566 92 60 8 0.00640120 93 61 8 -0.00717804 94 148 8 0.08256439 95 154 8 0.00672050 96 531 8 0.02196875 97 537 8 0.02305215 98 544 8 0.00435088 TOTAL WEIGHT OF ALL DOMINANT CSFS IN THIS STATE IS 91.6% CI COEFS OF DOMINANT CSFS IN MCQDPT STATES. IF THE TOTAL WEIGHT OF THE DOMINANT CSF LIST IN ANY ADIABATIC STATE IS SMALL, THE LIST OF DOMINANT CSF'S SHOULD BE RECONSIDERED. STATE # 5 ENERGY = -2047.15464821 1 1 1 0.03395540 2 2 2 -0.07125165 3 3 6 0.11754932 4 6 6 0.08821097 5 7 5 -0.22678084 6 10 7 0.11381899 7 21 8 -0.11836028 8 27 1 0.07311715 9 32 1 0.00324695 10 58 8 -0.01004326 11 63 1 -0.00235677 12 500 6 -0.06957103 13 505 7 0.06661134 14 506 1 0.12303032 15 541 1 0.03456663 16 1284 1 0.09641824 17 4 8 -0.03579032 18 16 4 -0.02975467 19 17 8 -0.04994259 20 20 8 0.07424202 21 23 8 0.00122199 22 24 8 0.00355254 23 74 2 0.00764015 24 106 3 0.09508346 25 149 2 0.01494964 26 496 2 -0.02742316 27 517 2 -0.02257387 28 560 2 0.01100894 29 1288 2 -0.01513983 30 1296 2 0.01685366 31 56 8 0.00244297 32 107 6 0.02379539 33 108 3 0.01330881 34 129 3 -0.01204580 35 146 3 -0.01024914 36 181 3 -0.00745715 37 249 3 0.01063013 38 316 3 -0.00140818 39 317 3 -0.00954195 40 318 3 -0.00002753 41 730 3 -0.01220917 42 732 3 0.02521367 43 811 3 0.00929556 44 1453 3 -0.02426047 45 1461 3 -0.00045929 46 18 4 -0.03946480 47 39 4 0.01924294 48 110 8 -0.03397421 49 113 4 -0.00069524 50 491 5 0.64236878 51 492 7 -0.23902003 52 562 4 -0.03836034 53 1328 4 0.02595753 54 1336 4 0.00065639 55 5 5 -0.30548094 56 9 5 0.11005915 57 15 7 -0.12620951 58 19 7 -0.08700712 59 35 5 -0.07345158 60 109 5 0.05134157 61 111 8 0.06633609 62 493 7 0.04274790 63 495 5 0.13959021 64 497 7 0.01058071 65 514 5 0.02738546 66 522 5 0.07074301 67 536 8 -0.07973486 68 634 5 0.05333782 69 1275 5 -0.06425766 70 1276 5 0.18073963 71 1278 5 -0.06779606 72 1279 7 -0.11880797 73 11 8 -0.00175710 74 12 6 -0.01776640 75 22 8 0.05260486 76 112 6 -0.03147626 77 117 8 -0.03752536 78 147 6 0.00266608 79 153 6 -0.03053218 80 501 6 -0.07962957 81 706 6 0.03429092 82 57 7 -0.00560558 83 528 7 -0.01416361 84 534 7 0.00986539 85 535 7 0.07732162 86 640 7 -0.01785938 87 8 8 -0.00064749 88 28 8 -0.00414584 89 29 8 -0.00811616 90 30 8 0.00711882 91 59 8 -0.00573982 92 60 8 0.03408079 93 61 8 0.00205488 94 148 8 0.00453398 95 154 8 0.00381392 96 531 8 -0.08216984 97 537 8 -0.02940983 98 544 8 -0.00039039 TOTAL WEIGHT OF ALL DOMINANT CSFS IN THIS STATE IS 90.9% CI COEFS OF DOMINANT CSFS IN MCQDPT STATES. IF THE TOTAL WEIGHT OF THE DOMINANT CSF LIST IN ANY ADIABATIC STATE IS SMALL, THE LIST OF DOMINANT CSF'S SHOULD BE RECONSIDERED. STATE # 6 ENERGY = -2047.14052964 1 1 1 0.04655734 2 2 2 0.04277206 3 3 6 -0.41390274 4 6 6 -0.42499465 5 7 5 0.25092368 6 10 7 0.06981206 7 21 8 0.01984828 8 27 1 -0.04410515 9 32 1 -0.01214474 10 58 8 -0.01833286 11 63 1 -0.02055928 12 500 6 -0.14253098 13 505 7 -0.01355136 14 506 1 0.00732660 15 541 1 0.04783000 16 1284 1 -0.00812671 17 4 8 0.02622456 18 16 4 0.20487444 19 17 8 0.16682100 20 20 8 0.16389726 21 23 8 -0.10529496 22 24 8 0.04919053 23 74 2 -0.02094415 24 106 3 -0.03831510 25 149 2 -0.02269173 26 496 2 0.00905759 27 517 2 -0.03888731 28 560 2 -0.01882201 29 1288 2 0.01566962 30 1296 2 -0.00277880 31 56 8 0.14193810 32 107 6 -0.17334721 33 108 3 0.01627057 34 129 3 -0.00666872 35 146 3 -0.09234930 36 181 3 -0.00042080 37 249 3 -0.00782263 38 316 3 0.06690377 39 317 3 -0.03313848 40 318 3 -0.00774249 41 730 3 0.00639733 42 732 3 -0.00938804 43 811 3 -0.01311530 44 1453 3 0.00891272 45 1461 3 -0.00006854 46 18 4 0.06492144 47 39 4 0.03804322 48 110 8 -0.14599807 49 113 4 0.02486859 50 491 5 0.21138805 51 492 7 -0.00398533 52 562 4 0.02041953 53 1328 4 -0.01582548 54 1336 4 -0.01412779 55 5 5 -0.03004650 56 9 5 0.01199958 57 15 7 0.01233293 58 19 7 0.00907051 59 35 5 -0.00915641 60 109 5 -0.01408575 61 111 8 0.04103044 62 493 7 0.01224945 63 495 5 0.06880272 64 497 7 0.08597735 65 514 5 0.07425605 66 522 5 -0.00635188 67 536 8 0.03138543 68 634 5 0.02096356 69 1275 5 0.01763938 70 1276 5 0.01308858 71 1278 5 -0.02879710 72 1279 7 0.00006923 73 11 8 0.03567196 74 12 6 0.02169418 75 22 8 -0.25535475 76 112 6 0.18006206 77 117 8 0.01994602 78 147 6 0.12403045 79 153 6 0.08617432 80 501 6 0.05752043 81 706 6 -0.04487802 82 57 7 -0.08905354 83 528 7 0.00261219 84 534 7 0.03992653 85 535 7 0.05231622 86 640 7 0.00519799 87 8 8 0.11103953 88 28 8 0.01379659 89 29 8 0.00674600 90 30 8 -0.00513324 91 59 8 0.00171931 92 60 8 -0.08163473 93 61 8 0.02749236 94 148 8 0.02037269 95 154 8 -0.03044696 96 531 8 -0.06745606 97 537 8 -0.04740081 98 544 8 -0.02347404 TOTAL WEIGHT OF ALL DOMINANT CSFS IN THIS STATE IS 89.6% CI COEFS OF DOMINANT CSFS IN MCQDPT STATES. IF THE TOTAL WEIGHT OF THE DOMINANT CSF LIST IN ANY ADIABATIC STATE IS SMALL, THE LIST OF DOMINANT CSF'S SHOULD BE RECONSIDERED. STATE # 7 ENERGY = -2047.10883961 1 1 1 0.07788350 2 2 2 0.01543732 3 3 6 0.09939766 4 6 6 -0.11028245 5 7 5 -0.03204556 6 10 7 0.23054180 7 21 8 -0.10229221 8 27 1 -0.01282582 9 32 1 -0.01283235 10 58 8 -0.08621826 11 63 1 -0.01775178 12 500 6 -0.01336471 13 505 7 0.06164732 14 506 1 0.11235858 15 541 1 0.07039146 16 1284 1 0.06159617 17 4 8 0.10160349 18 16 4 -0.04324752 19 17 8 0.04445323 20 20 8 0.18940239 21 23 8 -0.11787590 22 24 8 0.12264667 23 74 2 -0.01416775 24 106 3 0.05018555 25 149 2 0.02019609 26 496 2 0.00664734 27 517 2 0.02660269 28 560 2 0.01807365 29 1288 2 -0.03416025 30 1296 2 0.01172522 31 56 8 0.16830177 32 107 6 0.15538232 33 108 3 -0.01806587 34 129 3 -0.00837001 35 146 3 0.00749970 36 181 3 -0.00503004 37 249 3 -0.00035763 38 316 3 -0.04796266 39 317 3 0.01741897 40 318 3 0.00813425 41 730 3 -0.00906419 42 732 3 0.01485190 43 811 3 0.01341960 44 1453 3 -0.02252128 45 1461 3 0.00460674 46 18 4 0.03893326 47 39 4 0.03292263 48 110 8 0.13635635 49 113 4 -0.04006629 50 491 5 -0.35644833 51 492 7 -0.37569262 52 562 4 0.00759908 53 1328 4 0.02520325 54 1336 4 -0.01624832 55 5 5 -0.20605286 56 9 5 -0.11836067 57 15 7 -0.10634862 58 19 7 -0.12728335 59 35 5 -0.05988170 60 109 5 0.06663741 61 111 8 -0.07277591 62 493 7 -0.08316228 63 495 5 -0.16748607 64 497 7 -0.07685795 65 514 5 -0.04692449 66 522 5 -0.04454001 67 536 8 0.07931108 68 634 5 -0.03756440 69 1275 5 0.00061646 70 1276 5 0.00942908 71 1278 5 -0.00804425 72 1279 7 -0.13923953 73 11 8 -0.11142827 74 12 6 -0.04288044 75 22 8 -0.18474188 76 112 6 -0.07433146 77 117 8 -0.10037366 78 147 6 0.00176310 79 153 6 -0.00610523 80 501 6 -0.00147671 81 706 6 0.03735958 82 57 7 -0.08321459 83 528 7 -0.03870613 84 534 7 -0.02134223 85 535 7 -0.08802464 86 640 7 -0.02705267 87 8 8 0.12819193 88 28 8 0.09189086 89 29 8 -0.08500926 90 30 8 -0.02234912 91 59 8 0.09254028 92 60 8 -0.07228514 93 61 8 0.08681696 94 148 8 -0.06768467 95 154 8 -0.04227291 96 531 8 0.05519432 97 537 8 -0.03881081 98 544 8 -0.03618202 TOTAL WEIGHT OF ALL DOMINANT CSFS IN THIS STATE IS 87.8% CI COEFS OF DOMINANT CSFS IN MCQDPT STATES. IF THE TOTAL WEIGHT OF THE DOMINANT CSF LIST IN ANY ADIABATIC STATE IS SMALL, THE LIST OF DOMINANT CSF'S SHOULD BE RECONSIDERED. STATE # 8 ENERGY = -2047.09959048 1 1 1 0.06176641 2 2 2 -0.04926756 3 3 6 -0.06110233 4 6 6 0.03534980 5 7 5 0.14847107 6 10 7 0.10191304 7 21 8 -0.03065584 8 27 1 0.14661242 9 32 1 0.03783368 10 58 8 0.08435564 11 63 1 0.00722052 12 500 6 -0.03077937 13 505 7 0.05784201 14 506 1 0.07820888 15 541 1 0.00454213 16 1284 1 0.04947199 17 4 8 -0.22308645 18 16 4 -0.06211143 19 17 8 -0.05459291 20 20 8 -0.24504392 21 23 8 0.15888793 22 24 8 -0.15543255 23 74 2 0.02010194 24 106 3 -0.04571837 25 149 2 -0.00586060 26 496 2 0.00073253 27 517 2 0.01937694 28 560 2 0.00057517 29 1288 2 -0.02325925 30 1296 2 0.00848815 31 56 8 -0.09658417 32 107 6 -0.28603663 33 108 3 0.00464434 34 129 3 -0.02402332 35 146 3 -0.10023839 36 181 3 0.00501324 37 249 3 -0.00014010 38 316 3 0.09361289 39 317 3 -0.06276252 40 318 3 -0.00647800 41 730 3 -0.00481528 42 732 3 -0.02248834 43 811 3 -0.00220269 44 1453 3 0.00056711 45 1461 3 0.00503943 46 18 4 -0.07520727 47 39 4 0.00282991 48 110 8 -0.22805030 49 113 4 0.04812572 50 491 5 -0.19210624 51 492 7 -0.32529446 52 562 4 -0.02880775 53 1328 4 0.01897287 54 1336 4 0.00553683 55 5 5 -0.08018383 56 9 5 -0.04857971 57 15 7 -0.08020935 58 19 7 -0.09698633 59 35 5 -0.02249558 60 109 5 0.03922086 61 111 8 0.18779679 62 493 7 0.00092614 63 495 5 -0.08448994 64 497 7 -0.11208647 65 514 5 -0.01038274 66 522 5 -0.02261192 67 536 8 -0.00762777 68 634 5 -0.01288640 69 1275 5 -0.02284535 70 1276 5 0.00394907 71 1278 5 0.01148558 72 1279 7 -0.11475584 73 11 8 0.12667778 74 12 6 -0.09498905 75 22 8 0.05450164 76 112 6 0.18355382 77 117 8 0.05667991 78 147 6 0.09737247 79 153 6 0.02279759 80 501 6 -0.02236976 81 706 6 -0.08279808 82 57 7 -0.04622703 83 528 7 -0.03697231 84 534 7 -0.10587473 85 535 7 -0.08479382 86 640 7 -0.03339932 87 8 8 -0.17767816 88 28 8 -0.06775362 89 29 8 0.06412343 90 30 8 0.04833788 91 59 8 0.02489490 92 60 8 0.04438813 93 61 8 -0.02684368 94 148 8 0.08569254 95 154 8 0.03025201 96 531 8 0.15221228 97 537 8 0.02661598 98 544 8 0.05613420 TOTAL WEIGHT OF ALL DOMINANT CSFS IN THIS STATE IS 85.9% ------------------------------------------- - DIABATIC HAMILTONIAN MATRIX ELEMENTS - ------------------------------------------- --- DIABATIC ENERGIES (DIAGONAL ELEMENT) --- STATE # 1'S MCQDPT-LEVEL DIABATIC ENERGY= -2047.337086846 STATE # 2'S MCQDPT-LEVEL DIABATIC ENERGY= -2047.198989873 STATE # 3'S MCQDPT-LEVEL DIABATIC ENERGY= -2047.172574082 STATE # 4'S MCQDPT-LEVEL DIABATIC ENERGY= -2047.176938524 STATE # 5'S MCQDPT-LEVEL DIABATIC ENERGY= -2047.145338908 STATE # 6'S MCQDPT-LEVEL DIABATIC ENERGY= -2047.139192763 STATE # 7'S MCQDPT-LEVEL DIABATIC ENERGY= -2047.117120806 STATE # 8'S MCQDPT-LEVEL DIABATIC ENERGY= -2047.108402910 --- DIABATIC COUPLINGS (OFF DIAGONAL ELEMENTS)--- STATE # 1 & 2'S MCQDPT-LEVEL COUPLING = 0.000859764 STATE # 1 & 3'S MCQDPT-LEVEL COUPLING = 0.017254164 STATE # 1 & 4'S MCQDPT-LEVEL COUPLING = -0.019554675 STATE # 1 & 5'S MCQDPT-LEVEL COUPLING = -0.003174821 STATE # 1 & 6'S MCQDPT-LEVEL COUPLING = -0.008563796 STATE # 1 & 7'S MCQDPT-LEVEL COUPLING = 0.019680733 STATE # 1 & 8'S MCQDPT-LEVEL COUPLING = -0.004684759 STATE # 2 & 3'S MCQDPT-LEVEL COUPLING = 0.003361269 STATE # 2 & 4'S MCQDPT-LEVEL COUPLING = -0.006809733 STATE # 2 & 5'S MCQDPT-LEVEL COUPLING = -0.001828070 STATE # 2 & 6'S MCQDPT-LEVEL COUPLING = -0.001758025 STATE # 2 & 7'S MCQDPT-LEVEL COUPLING = -0.001833796 STATE # 2 & 8'S MCQDPT-LEVEL COUPLING = -0.004336413 STATE # 3 & 4'S MCQDPT-LEVEL COUPLING = 0.006424337 STATE # 3 & 5'S MCQDPT-LEVEL COUPLING = -0.000153525 STATE # 3 & 6'S MCQDPT-LEVEL COUPLING = -0.002878292 STATE # 3 & 7'S MCQDPT-LEVEL COUPLING = -0.003230012 STATE # 3 & 8'S MCQDPT-LEVEL COUPLING = 0.006457795 STATE # 4 & 5'S MCQDPT-LEVEL COUPLING = -0.003843947 STATE # 4 & 6'S MCQDPT-LEVEL COUPLING = 0.005767817 STATE # 4 & 7'S MCQDPT-LEVEL COUPLING = 0.007933481 STATE # 4 & 8'S MCQDPT-LEVEL COUPLING = 0.003945463 STATE # 5 & 6'S MCQDPT-LEVEL COUPLING = -0.000890441 STATE # 5 & 7'S MCQDPT-LEVEL COUPLING = -0.018444797 STATE # 5 & 8'S MCQDPT-LEVEL COUPLING = 0.000383516 STATE # 6 & 7'S MCQDPT-LEVEL COUPLING = -0.005762320 STATE # 6 & 8'S MCQDPT-LEVEL COUPLING = -0.012179532 STATE # 7 & 8'S MCQDPT-LEVEL COUPLING = 0.003697019 --------------------------------------- - DIABATIC STATES - --------------------------------------- STATE # 1 ---------- 1 -0.915694 27 0.056510 32 -0.066873 63 0.080310 506 0.053060 541 -0.063602 1284 0.084482 STATE # 2 ---------- 2 0.907273 74 -0.083790 149 0.043777 496 -0.020101 517 0.058883 560 0.050420 1288 -0.046845 1296 -0.079638 STATE # 3 ---------- 106 0.889951 108 0.061620 129 0.100489 146 -0.001700 181 -0.058092 249 0.079730 316 -0.036890 317 -0.031968 318 0.009990 730 -0.053053 732 0.085269 811 0.048371 1453 -0.045625 1461 -0.082672 STATE # 4 ---------- 16 0.875515 18 0.160624 39 0.097054 113 0.062635 562 0.082766 1328 -0.046870 1336 -0.080918 STATE # 5 ---------- 7 0.163778 491 -0.787152 5 0.182655 9 -0.157220 35 0.039313 109 -0.011686 495 -0.217737 514 -0.060095 522 -0.082350 634 -0.067788 1275 0.046306 1276 -0.157232 1278 0.068076 STATE # 6 ---------- 3 -0.458853 6 -0.413505 500 -0.121334 107 -0.263218 12 -0.001517 112 0.236242 147 0.134458 153 0.090018 501 0.065738 706 -0.080853 STATE # 7 ---------- 10 -0.269673 505 -0.101621 492 0.563242 15 0.174160 19 0.185091 493 0.048097 497 0.101995 1279 0.211553 57 0.086933 528 0.053778 534 0.067935 535 0.067299 640 0.046703 STATE # 8 ---------- 21 0.039109 58 0.116918 4 -0.234462 17 -0.115016 20 -0.355130 23 0.221735 24 -0.205272 56 -0.215475 110 -0.219533 111 0.170828 536 -0.070631 11 0.146251 22 0.231904 117 0.096478 8 -0.242418 28 -0.109900 29 0.092800 30 0.052868 59 -0.040251 60 0.100330 61 -0.078885 148 0.109022 154 0.058039 531 0.102341 537 0.060373 544 0.070134 --------------------------------------- - ROTATION TO DIABATIC STATES - --------------------------------------- ROWS=ADIABATIC, COLUMNS=DIABATIC STATES 1 2 3 4 5 1 0.9818233 -0.0024893 -0.1056615 0.1220790 0.0097898 2 0.0503219 0.9519746 0.1443602 -0.2574173 -0.0486953 3 -0.1454525 0.2851378 -0.4428514 0.7933412 -0.0062311 4 0.0389120 -0.0069562 0.8662682 0.4702308 0.0908045 5 -0.0082738 -0.0756831 0.1029641 -0.0382314 -0.8733841 6 -0.0699733 0.0721311 -0.0150616 0.2404645 -0.2012454 7 -0.0621567 0.0141128 0.0780745 -0.0494776 0.3676988 8 -0.0446318 -0.0354430 -0.0673335 -0.0811970 0.2252704 6 7 8 1 0.0351413 -0.0897679 -0.0236680 2 0.0009628 -0.0114963 0.0400529 3 -0.2356560 -0.1092729 0.0672254 4 -0.0447719 0.0040018 0.1289724 5 -0.1824362 -0.4311988 0.0111909 6 0.8959230 -0.0153908 -0.2973824 7 -0.1211309 -0.6874495 -0.6040959 8 0.3009855 -0.5666541 0.7233181 ..... FINISHED WITH MCQDPT DIABATIZATION ..... CPU 0: STEP CPU TIME= 31.86 TOTAL CPU TIME= 5513.2 ( 91.9 MIN) TOTAL WALL CLOCK TIME= 7428.1 SECONDS, CPU UTILIZATION IS 74.22% 392621661 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY 00:32:25 26-JUN-2026 DDI: 1171256400 bytes (1117.0 MB / 139 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 5089.724 + 427.628 = 5517.353 1: 5165.757 + 452.863 = 5618.621 2: 5150.740 + 412.735 = 5563.475 3: 5098.533 + 501.333 = 5599.866 4: 5071.956 + 486.932 = 5558.889 5: 5099.122 + 513.315 = 5612.437 6: 5059.722 + 447.15 = 5506.737 7: 5081.463 + 517.301 = 5598.765 8: 5078.990 + 449.203 = 5528.193 9: 5100.411 + 473.990 = 5574.401 10: 5058.872 + 480.118 = 5538.990 11: 5106.112 + 490.846 = 5596.958 12: 5065.72 + 425.867 = 5490.939 13: 5065.390 + 469.123 = 5534.514 14: 5073.592 + 470.540 = 5544.132 15: 5094.431 + 504.479 = 5598.911 16: 5093.213 + 460.659 = 5553.872 17: 5073.246 + 497.504 = 5570.751 18: 5087.930 + 449.906 = 5537.837 19: 5089.166 + 504.134 = 5593.300 20: 5074.407 + 466.982 = 5541.390 21: 5091.85 + 523.97 = 5614.183 22: 5068.547 + 477.17 = 5545.564 23: 5074.349 + 512.197 = 5586.546 24: 5071.416 + 418.676 = 5490.92 25: 5098.722 + 453.633 = 5552.355 26: 5047.87 + 476.700 = 5523.788 27: 5100.516 + 500.240 = 5600.757 28: 5067.791 + 484.230 = 5552.21 29: 5071.95 + 504.145 = 5575.240 30: 1564.20 + 5841.286 = 7405.306 31: 1595.552 + 5810.685 = 7406.238 32: 1760.910 + 5644.846 = 7405.757 33: 1557.46 + 5845.885 = 7402.931 34: 1669.320 + 5735.500 = 7404.820 35: 1508.710 + 5899.481 = 7408.191 36: 1651.284 + 5753.842 = 7405.127 37: 1508.892 + 5898.962 = 7407.855 38: 1561.660 + 5843.816 = 7405.476 39: 1479.747 + 5928.411 = 7408.159 40: 1669.213 + 5736.66 = 7405.279 41: 1575.737 + 5832.455 = 7408.193 42: 1606.974 + 5798.211 = 7405.186 43: 1507.248 + 5900.725 = 7407.974 44: 1635.424 + 5770.75 = 7405.500 45: 1537.965 + 5869.865 = 7407.830 46: 1549.416 + 5856.36 = 7405.453 47: 1510.98 + 5897.695 = 7407.793 48: 1759.302 + 5646.64 = 7405.366 49: 1502.37 + 5906.14 = 7408.51 50: 1527.689 + 5877.566 = 7405.256 51: 1515.475 + 5892.148 = 7407.624 52: 1635.488 + 5770.428 = 7405.917 53: 1536.191 + 5871.645 = 7407.836 54: 1586.660 + 5818.694 = 7405.354 55: 1543.645 + 5863.307 = 7406.952 56: 1631.872 + 5773.531 = 7405.404 57: 1493.191 + 5914.765 = 7407.956 58: 1585.201 + 5821.316 = 7406.518 59: 1512.364 + 5895.758 = 7408.123 ---------------------------------------- ----- accounting info ----- Files used on the parent node node5 were: -rw-rw-r-- 1 user user 3451219 Jun 25 22:28 /lscratch/26725.master/0-xpt-diabat-refmos-opt.F05 -rw-rw-r-- 1 user user 20499046512 Jun 26 00:08 /lscratch/26725.master/0-xpt-diabat-refmos-opt.F08 -rw-rw-r-- 1 user user 20499046512 Jun 26 00:03 /lscratch/26725.master/0-xpt-diabat-refmos-opt.F08.001 -rw-rw-r-- 1 user user 20499046512 Jun 26 00:06 /lscratch/26725.master/0-xpt-diabat-refmos-opt.F08.002 -rw-rw-r-- 1 user 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