/opt/intel/fc/10.1.008/lib:/opt/intel/cc/10.1.008/lib:/opt/sgi/mpt/mpt-1.23/lib:/opt/intel/mkl/10.0.3.020/lib/64 52 ----- GAMESS execution script ----- This job is running on host pople4700.psc.teragrid.org under operating system Linux at Mon Apr 26 12:05:11 EDT 2010 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on mds01p.psc.teragrid.org@tcp:/mds-ib/client-ib 149984005632 129900557672 16705067232 89% /bessemer NCPUS = 52 ****************************************************** * GAMESS VERSION = 12 JAN 2009 (R3) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 64 BIT INTEL VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY R. GOUR, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, HIROMI NAKAI PARALLEL VERSION RUNNING ON 52 PROCESSORS IN 52 NODES. EXECUTION OF GAMESS BEGUN Mon Apr 26 12:05:12 2010 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL SCFTYP=MCSCF RUNTYP=ENERGY ECP=SBKJC MPLEVL=0 $END INPUT CARD> $CONTRL ICHARG=0 MULT=7 COORD=UNIQUE NOSYM=1 $END INPUT CARD> $CONTRL INTTYP=HONDO ITOL=100 ICUT=9 MAXIT=200 $END INPUT CARD> $SYSTEM TIMLIM=10000 MWORDS=100 PARALL=.T. $END INPUT CARD>-- $SCF DIRSCF=.T. FDIFF=.F. $END INPUT CARD>-- $SCF EXTRAP=.T. SHIFT=.T. DAMP=.T. SOSCF=.T. $END INPUT CARD>-- $SCF NCONV=7 $END INPUT CARD>-- $BASIS GBASIS=SBKJC NGAUSS=0 NDFUNC=2 $END INPUT CARD>-- $FORCE METHOD=NUMERIC $END INPUT CARD> $GUESS GUESS=MOREAD NORB=176 $END INPUT CARD> $MCSCF CISTEP=GUGA FORS=.T. ACURCY=1.E-7 $END INPUT CARD> $MCSCF ENGTOL=1.E-10 MAXIT=200 FULLNR=.T. $END INPUT CARD> $DRT GROUP=C1 FORS=.T. NMCC=37 NDOC=2 NALP=6 $END INPUT CARD> $DRT NVAL=2 ISTSYM=1 $END INPUT CARD> $GUGDIA NSTATE=6 ITERMX=500 $END INPUT CARD> $DATA INPUT CARD>Title: Ni4O2-Octa-M7VacMCSCF-10x10 INPUT CARD>CN 1 INPUT CARD> INPUT CARD>O 8.0 0.0415894341 0.0415896797 -0.0000064916 INPUT CARD> SBKJC 0 INPUT CARD> D 1 INPUT CARD> 1 1.6000000000 1.00000000 INPUT CARD> D 1 INPUT CARD> 1 0.4000000000 1.00000000 INPUT CARD> INPUT CARD>NI 28.0 1.8205363001 0.0944676113 0.0000000653 INPUT CARD> SBKJC 0 INPUT CARD> INPUT CARD>NI 28.0 0.0944673487 1.8205365414 0.0000000816 INPUT CARD> SBKJC 0 INPUT CARD> INPUT CARD>O 8.0 1.8734141597 1.8734144223 0.0000066450 INPUT CARD> SBKJC 0 INPUT CARD> D 1 INPUT CARD> 1 1.6000000000 1.00000000 INPUT CARD> D 1 INPUT CARD> 1 0.4000000000 1.00000000 INPUT CARD> INPUT CARD>NI 28.0 0.9574986943 0.9574981837 3.8975064261 INPUT CARD> SBKJC 0 INPUT CARD> INPUT CARD>NI 28.0 0.9574940630 0.9574935607 -3.8975067264 INPUT CARD> SBKJC 0 INPUT CARD> INPUT CARD> $END INPUT CARD>--- OPEN SHELL ORBITALS --- GENERATED AT Fri Apr 23 02:34:26 2010 INPUT CARD>Title: Ni4O2-Octa-M7-HF-GEOM-EN-C4 INPUT CARD>E(ROHF)= -704.8652592801, E(NUC)= 451.6177589890, 176 ITERS INPUT CARD> $VEC 100000000 WORDS OF MEMORY AVAILABLE RUN TITLE --------- Title: Ni4O2-Octa-M7VacMCSCF-10x10 THE POINT GROUP OF THE MOLECULE IS CN THE ORDER OF THE PRINCIPAL AXIS IS 1 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z O 8.0 0.0785926344 0.0785930986 -0.0000122673 NI 28.0 3.4403147579 0.1785179001 0.0000001234 NI 28.0 0.1785174038 3.4403152139 0.0000001542 O 8.0 3.5402394234 3.5402399196 0.0000125572 NI 28.0 1.8094101658 1.8094092009 7.3652191807 NI 28.0 1.8094014139 1.8094004647 -7.3652197482 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 NI 3 NI 4 O 5 NI 1 O 0.0000000 1.7797326 * 1.7797326 * 2.5905914 * 4.1071140 2 NI 1.7797326 * 0.0000000 2.4410301 * 1.7797325 * 4.0841415 3 NI 1.7797326 * 2.4410301 * 0.0000000 1.7797325 * 4.0841418 4 O 2.5905914 * 1.7797325 * 1.7797325 * 0.0000000 4.1071046 5 NI 4.1071140 4.0841415 4.0841418 4.1071046 0.0000000 6 NI 4.1070999 4.0841419 4.0841422 4.1071196 7.7950132 6 NI 1 O 4.1070999 2 NI 4.0841419 3 NI 4.0841422 4 O 4.1071196 5 NI 7.7950132 6 NI 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) O 1 L 1 8.5190000 -0.190916380557 0.136122017317 1 L 2 2.0730000 0.108716454491 0.432456693338 1 L 3 0.6471000 0.975181086171 0.594759351217 2 L 4 0.2000000 1.000000000000 1.000000000000 3 D 5 1.6000000 1.000000000000 4 D 6 0.4000000 1.000000000000 NI 5 L 7 89.3600000 -0.005220001486 -0.007529000848 5 L 8 7.2650000 -0.683993194749 -0.445862050210 5 L 9 5.5720000 0.251050071480 0.706364079547 5 L 10 1.8500000 1.236451352046 0.753606084867 6 D 11 58.7300000 0.026245993132 6 D 12 16.7100000 0.150333960664 6 D 13 5.7830000 0.413384891834 6 D 14 2.0640000 0.604113841927 7 D 15 0.6752000 1.000000000000 8 L 16 3.2350000 -0.063417993313 0.001136000055 8 L 17 0.1295000 1.013236893168 0.999895048719 9 L 18 0.0432700 1.000000000000 1.000000000000 10 L 19 0.6594000 1.000000000000 1.000000000000 11 D 20 0.1825000 1.000000000000 NI 12 L 21 89.3600000 -0.005220001486 -0.007529000848 12 L 22 7.2650000 -0.683993194749 -0.445862050210 12 L 23 5.5720000 0.251050071480 0.706364079547 12 L 24 1.8500000 1.236451352046 0.753606084867 13 D 25 58.7300000 0.026245993132 13 D 26 16.7100000 0.150333960664 13 D 27 5.7830000 0.413384891834 13 D 28 2.0640000 0.604113841927 14 D 29 0.6752000 1.000000000000 15 L 30 3.2350000 -0.063417993313 0.001136000055 15 L 31 0.1295000 1.013236893168 0.999895048719 16 L 32 0.0432700 1.000000000000 1.000000000000 17 L 33 0.6594000 1.000000000000 1.000000000000 18 D 34 0.1825000 1.000000000000 O 19 L 35 8.5190000 -0.190916380557 0.136122017317 19 L 36 2.0730000 0.108716454491 0.432456693338 19 L 37 0.6471000 0.975181086171 0.594759351217 20 L 38 0.2000000 1.000000000000 1.000000000000 21 D 39 1.6000000 1.000000000000 22 D 40 0.4000000 1.000000000000 NI 23 L 41 89.3600000 -0.005220001486 -0.007529000848 23 L 42 7.2650000 -0.683993194749 -0.445862050210 23 L 43 5.5720000 0.251050071480 0.706364079547 23 L 44 1.8500000 1.236451352046 0.753606084867 24 D 45 58.7300000 0.026245993132 24 D 46 16.7100000 0.150333960664 24 D 47 5.7830000 0.413384891834 24 D 48 2.0640000 0.604113841927 25 D 49 0.6752000 1.000000000000 26 L 50 3.2350000 -0.063417993313 0.001136000055 26 L 51 0.1295000 1.013236893168 0.999895048719 27 L 52 0.0432700 1.000000000000 1.000000000000 28 L 53 0.6594000 1.000000000000 1.000000000000 29 D 54 0.1825000 1.000000000000 NI 30 L 55 89.3600000 -0.005220001486 -0.007529000848 30 L 56 7.2650000 -0.683993194749 -0.445862050210 30 L 57 5.5720000 0.251050071480 0.706364079547 30 L 58 1.8500000 1.236451352046 0.753606084867 31 D 59 58.7300000 0.026245993132 31 D 60 16.7100000 0.150333960664 31 D 61 5.7830000 0.413384891834 31 D 62 2.0640000 0.604113841927 32 D 63 0.6752000 1.000000000000 33 L 64 3.2350000 -0.063417993313 0.001136000055 33 L 65 0.1295000 1.013236893168 0.999895048719 34 L 66 0.0432700 1.000000000000 1.000000000000 35 L 67 0.6594000 1.000000000000 1.000000000000 36 D 68 0.1825000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 36 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 176 NUMBER OF ELECTRONS = 128 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 7 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 67 NUMBER OF OCCUPIED ORBITALS (BETA ) = 61 TOTAL NUMBER OF ATOMS = 6 THE NUCLEAR REPULSION ENERGY IS 1024.4397842748 NOTE THIS RUN IS USING CORE POTENTIALS, AND THE NUMBER OF ELECTRONS, OCCUPIED ORBITALS, AND NUCLEAR REPULSION ENERGY WILL BE ADJUSTED BELOW AFTER REMOVAL OF THE CORE CHARGES. $CONTRL OPTIONS --------------- SCFTYP=MCSCF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 7 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =SBKJC RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 1 MAXIT = 200 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 100 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 100000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 52 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 100000000 WORDS. TIMLIM= 10000.00 MINUTES, OR 6.94 DAYS. PARALL= T BALTYP= DLB KDIAG= 0 COREFL= F -------------- ECP POTENTIALS -------------- PARAMETERS FOR "SBKJC- 8" ON ATOM 1 WITH ZCORE 2 AND LMAX 1 ARE FOR L= 1 COEFF N ZETA 1 -0.92550 1 16.11718 FOR L= 0 COEFF N ZETA 1 1.96069 0 5.05348 2 29.13442 2 15.95333 PARAMETERS FOR "SBKJC-28" ON ATOM 2 WITH ZCORE 10 AND LMAX 2 ARE FOR L= 2 COEFF N ZETA 1 -3.99337 1 21.36373 FOR L= 0 COEFF N ZETA 1 3.42572 0 2.21817 2 218.54146 2 6.71585 3 -184.10961 2 5.80856 FOR L= 1 COEFF N ZETA 1 3.87540 0 56.45353 2 99.68289 2 13.66534 PARAMETERS FOR "SBKJC-28" ON ATOM 3 ARE THE SAME AS ATOM 2 PARAMETERS FOR "SBKJC- 8" ON ATOM 4 ARE THE SAME AS ATOM 1 PARAMETERS FOR "SBKJC-28" ON ATOM 5 ARE THE SAME AS ATOM 2 PARAMETERS FOR "SBKJC-28" ON ATOM 6 ARE THE SAME AS ATOM 2 THE ECP RUN REMOVES 44 CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS. NUMBER OF ELECTRONS KEPT IN THE CALCULATION IS = 84 NUMBER OF OCCUPIED ORBITALS (ALPHA) KEPT IS = 45 NUMBER OF OCCUPIED ORBITALS (BETA ) KEPT IS = 39 THE ADJUSTED NUCLEAR REPULSION ENERGY= 451.6177589890 ECP ANGULAR INTS......... 0.00 SECONDS ---------------- 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=PUNCH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 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 = 200 MICIT = 1 ACURCY= 1.000E-07 DAMP = 0.000 CANONC= T ENGTOL= 1.000E-10 EKT = F NPUNCH= 2 NWORD = 0 --- INPUT FOR FULLNR CONVERGER: METHOD=DM2 FORS = T DROPC = T LINSER= F FCORE = F NORB = 176 ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 1, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 176 ..... DONE SETTING UP THE RUN ..... CPU 0: STEP CPU TIME= 0.51 TOTAL CPU TIME= 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 99.22% ******************** 1 ELECTRON INTEGRALS ******************** TIME TO DO ORDINARY INTEGRALS= 0.02 TIME TO DO ECP INTEGRALS= 0.04 TIME TO DO DIPOLE INTEGRALS= 0.01 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.08 TOTAL CPU TIME= 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 94.19% ------------- GUESS OPTIONS ------------- GUESS =MOREAD NORB = 176 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. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 47 ORBITALS ARE OCCUPIED ( 16 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 ...... END OF INITIAL ORBITAL SELECTION ...... CPU 0: STEP CPU TIME= 0.18 TOTAL CPU TIME= 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 93.63% ---------------------- 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 = 0.03 TOTAL CPU TIME = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 93.87% ----------------- MCSCF CALCULATION ----------------- ----- NUCLEAR ENERGY ----- = 451.6177589890 ----------------------- ---------------------------- 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= 2 NEXT= 0 NMCC= 37 NAOS= 0 NFZV= 0 NBOS= 0 NALP= 6 NVAL= 2 THE MAXIMUM ELECTRON EXCITATION WILL BE 10 SYMMETRIES FOR THE 37 CORE, 10 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 ACTIVE= A A A A A A A A A A DOC DOC ALP ALP ALP ALP ALP ALP VAL VAL MOLECULAR CHARGE = 0 NUMBER OF ALPHA ELECTRONS = 45 NUMBER OF BETA ELECTRONS = 39 THE ELECTRONIC STATE IS 7-A THE DISTINCT ROW TABLE HAS 68 ROWS. THE WAVEFUNCTION CONTAINS 1925 WALKS (CSF-S). TOTAL NUMBER OF INTEGRALS = 1835 NUMBER OF INTEGRALS/GROUP = 1835 NUMBER OF INTEGRAL GROUPS = 1 MAXIMUM RECORD SIZES ARE 1925 FOR UNIT 11 1925 FOR UNIT 12 30001 FOR UNIT 15 30001 FOR UNIT 16 ...... END OF -DRT- GENERATION ...... CPU 0: STEP CPU TIME= 1.80 TOTAL CPU TIME= 2.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 6.2 SECONDS, CPU UTILIZATION IS 42.05% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION SCHWARZ INEQUALITY OVERHEAD: 14536 INTEGRALS, T= 0.06 -------------------------------------------- PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION -------------------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 37 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 47 TOTAL NUMBER OF MOLECULAR ORBITALS = 176 TOTAL NUMBER OF ATOMIC ORBITALS = 176 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= 61 MWORDS CREATING DISTRIBUTED STORAGE FOR [VIR OCC|VIR OCC] INTEGRALS DDI_CREATE: [ 1] SIZE: 30976 BY 1128 CREATING DISTRIBUTED STORAGE FOR [VIR OCC|OCC OCC] INTEGRALS DDI_CREATE: [ 2] SIZE: 129 BY 53016 CREATING DISTRIBUTED STORAGE FOR [OCC OCC|OCC OCC] INTEGRALS DDI_CREATE: [ 3] SIZE: 1128 BY 1128 CREATING DISTRIBUTED STORAGE FOR [VIR VIR|OCC OCC] INTEGRALS DDI_CREATE: [ 4] SIZE: 15576 BY 1128 FOR 52 PROCESSORS, THE REPLICATED MEMORY NEEDED IS 446592 WORDS. SCHWARZ INEQUALITY OVERHEAD: 14536 INTEGRALS, T= 0.00 DIRECT 4-INDEX TRANSFORMATION SCHWARZ INEQUALITY TEST SKIPPED 137253 INTEGRAL BLOCKS ----- FROZEN CORE ENERGY = -1143.4154235715 ... END OF INTEGRAL TRANSFORMATION ... CPU 0: STEP CPU TIME= 2.04 TOTAL CPU TIME= 4.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.6 SECONDS, CPU UTILIZATION IS 43.50% ------------------------ GUGA-CI INTEGRAL SORTING ------------------------ 51369 WORDS NEEDED TO SORT 1835 GUGA INTEGRALS IN MEMORY 100000000 WORDS ARE AVAILABLE CHOOSING IN-MEMORY SORTING... IN CORE ALGORITHM SORTED 55 NON-ZERO 1E- INTEGRALS IN CORE ALGORITHM SORTED 985 NON-ZERO 2E- INTEGRALS ...... END OF INTEGRAL SORTING ...... CPU 0: STEP CPU TIME= 0.03 TOTAL CPU TIME= 4.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.7 SECONDS, CPU UTILIZATION IS 43.60% ------------------------- --------------------------------------- ENERGY MATRIX CALCULATION WRITTEN BY B.R.BROOKS,W.D.LAIDIG,P.SAXE ------------------------- --------------------------------------- COMPUTING THE HAMILTONIAN FOR THE 1925 CSF-S... 651533 IS THE TOTAL NUMBER OF GENERATED LOOPS 651533 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM 0 WERE CREATED IMPLICITLY 235802 IS THE TOTAL NUMBER OF PROCESSED LOOPS 15377 DIAGONAL LOOPS ARE STORED ON WORK15 IN 1 BUFFERS OF 10000 ELEMENTS. 220425 OFF DIAGONAL LOOPS ARE STORED ON WORK16 IN 1 BUFFERS OF 10000 ELEMENTS. ...... END OF ENERGY MATRIX CALCULATION ...... CPU 0: STEP CPU TIME= 0.22 TOTAL CPU TIME= 4.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 11.0 SECONDS, CPU UTILIZATION IS 44.25% ----------------------------------------- DAVIDSON METHOD CI-MATRIX DIAGONALIZATION WRITTEN BY STEVE ELBERT ----------------------------------------- NUMBER OF STATES REQUESTED = 6 MAX. NUMB. OF EXPAN. VEC = 30 MAX. NUMB. IMPROVED STATES = 6 MAX. NUMB. OF ITERATIONS = 500 CONVERGENCE CRITERION = 1.0E-05 CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY NUMBER OF WORDS AVAILABLE = 100000000 NUMBER OF WORDS USED = 2039065 ENERGY MATRIX BUFFER SIZE = 10000 ITER. NO.JUST IMPROVED ENERGY AND STATE 0 50(MAX.TOL.STATE) -704.865264250 1 -704.604004842 2 -704.602125085 3 -704.580869965 4 -704.575526824 5 -704.541519774 6 1 11 0.87551910 8 -704.866720254 1 -704.645290386 2 -704.645281918 3 -704.620671713 4 -704.609537816 5 -704.596198548 6 2 10 0.92886078 6 -704.866788441 1 -704.687733298 2 -704.685117494 3 -704.684486495 4 -704.674969639 5 -704.645902560 6 3 9 0.89348347 8 -704.866796553 1 -704.694367146 2 -704.693985687 3 -704.692222565 4 -704.689566808 5 -704.669293794 6 4 8 0.60351802 2 -704.866797524 1 -704.706558020 2 -704.703307786 3 -704.698293472 4 -704.695048455 5 -704.693057332 6 5 7 0.17540663 3 -704.866797587 1 -704.709162208 2 -704.706579333 3 -704.701687798 4 -704.695292857 5 -704.693345296 6 6 6 0.33534197 2 -704.866797596 1 -704.734296389 2 -704.714216681 3 -704.708482351 4 -704.695907058 5 -704.693990154 6 7 6 0.52424736 5 -704.866797598 1 -704.746647522 2 -704.714909774 3 -704.709712282 4 -704.706707813 5 -704.696182440 6 8 6 0.31692235 3 -704.866797598 1 -704.748708046 2 -704.747158457 3 -704.712662957 4 -704.710249851 5 -704.696382273 6 9 6 0.19041180 2 -704.866797598 1 -704.757657374 2 -704.749062670 3 -704.713678047 4 -704.710546963 5 -704.696471469 6 10 5 0.04656191 2 -704.866797598 1 -704.758343393 2 -704.749096654 3 -704.713828679 4 -704.710641123 5 -704.696485866 6 11 5 0.02740995 4 -704.866797598 1 -704.758438785 2 -704.749106691 3 -704.713908936 4 -704.710709596 5 -704.696492519 6 12 5 0.01481393 5 -704.866797598 1 -704.758452378 2 -704.749108911 3 -704.713950834 4 -704.710750427 5 -704.696495212 6 13 5 0.00863027 4 -704.866797598 1 -704.758456582 2 -704.749109397 3 -704.713966843 4 -704.710754108 5 -704.696496087 6 14 5 0.00841216 4 -704.866797598 1 -704.758457864 2 -704.749109492 3 -704.713975689 4 -704.710766269 5 -704.696496285 6 15 5 0.01331654 5 -704.866797598 1 -704.758458207 2 -704.749109523 3 -704.713980037 4 -704.710788719 5 -704.696496395 6 16 5 0.00839131 5 -704.866797598 1 -704.758458291 2 -704.749109535 3 -704.713981650 4 -704.710801179 5 -704.696496516 6 17 5 0.00433705 5 -704.866797598 1 -704.758458308 2 -704.749109540 3 -704.713982214 4 -704.710805227 5 -704.696496641 6 18 5 0.00161124 5 -704.866797598 1 -704.758458311 2 -704.749109541 3 -704.713982344 4 -704.710805928 5 -704.696496699 6 19 5 0.00134179 5 -704.866797598 1 -704.758458313 2 -704.749109542 3 -704.713982410 4 -704.710806201 5 -704.696496728 6 20 5 0.00036616 5 -704.866797598 1 -704.758458314 2 -704.749109542 3 -704.713982431 4 -704.710806228 5 -704.696496743 6 21 5 0.00064620 5 -704.866797598 1 -704.758458314 2 -704.749109542 3 -704.713982440 4 -704.710806293 5 -704.696496754 6 22 5 0.00054701 5 -704.866797598 1 -704.758458314 2 -704.749109542 3 -704.713982443 4 -704.710806362 5 -704.696496769 6 23 4 0.00033163 5 -704.866797598 1 -704.758458314 2 -704.749109542 3 -704.713982444 4 -704.710806383 5 -704.696496776 6 24 3 0.00015642 5 -704.866797598 1 -704.758458314 2 -704.749109542 3 -704.713982444 4 -704.710806390 5 -704.696496779 6 25 3 0.00044485 5 -704.866797598 1 -704.758458314 2 -704.749109542 3 -704.713982444 4 -704.710806402 5 -704.696496782 6 26 3 0.00019031 5 -704.866797598 1 -704.758458314 2 -704.749109542 3 -704.713982445 4 -704.710806407 5 -704.696496784 6 27 3 0.00015265 5 -704.866797598 1 -704.758458314 2 -704.749109542 3 -704.713982445 4 -704.710806410 5 -704.696496786 6 28 3 0.00010360 6 -704.866797598 1 -704.758458314 2 -704.749109542 3 -704.713982446 4 -704.710806412 5 -704.696496788 6 29 3 0.00008492 6 -704.866797598 1 -704.758458314 2 -704.749109542 3 -704.713982446 4 -704.710806413 5 -704.696496789 6 30 3 0.00005188 5 -704.866797598 1 -704.758458314 2 -704.749109542 3 -704.713982446 4 -704.710806413 5 -704.696496790 6 31 3 0.00003284 5 -704.866797598 1 -704.758458314 2 -704.749109542 3 -704.713982446 4 -704.710806413 5 -704.696496790 6 32 2 0.00001225 5 -704.866797598 1 -704.758458314 2 -704.749109542 3 -704.713982446 4 -704.710806413 5 -704.696496790 6 33 1 0.00000741 5 -704.866797598 1 -704.758458314 2 -704.749109542 3 -704.713982446 4 -704.710806413 5 -704.696496790 6 SOLUTION FOUND WITH INDIRECT METHOD STATE # 1 ENERGY = -704.866797598 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 28 0.998304 2211111100 STATE # 2 ENERGY = -704.758458314 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 186 -0.136101 2111111101 191 0.058477 2111111101 203 0.139878 2111111101 215 0.051896 1221110101 248 0.960883 2211110101 251 -0.142330 2210111101 311 -0.081747 1211110102 STATE # 3 ENERGY = -704.749109542 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 454 -0.076671 2112110110 473 -0.252263 2111111110 478 0.096701 2111111110 490 0.155734 2111111110 535 0.909765 2211110110 538 -0.143860 2210111110 1304 -0.141849 1211110111 1382 -0.104568 1211110111 STATE # 4 ENERGY = -704.713982446 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 16 -0.527826 2121111100 26 0.064204 1211112100 167 -0.053023 2112110101 176 0.444577 2111111101 179 0.529188 2111111101 182 -0.170090 2111111101 191 -0.343804 2111111101 203 0.239713 2111111101 215 -0.075716 1221110101 311 0.071211 1211110102 515 0.059433 1211111110 STATE # 5 ENERGY = -704.710806413 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 20 0.058717 2111112100 22 -0.505416 1221111100 166 -0.078811 2121110101 225 0.451014 1211111101 228 0.537831 1211111101 231 -0.178394 1211111101 235 0.062761 1211111101 240 -0.372114 1211111101 246 0.170325 1211111101 252 0.088113 2201111101 304 0.074091 2111110102 463 0.058665 2111111110 466 0.074399 2111111110 STATE # 6 ENERGY = -704.696496790 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 18 -0.310488 2111211100 173 0.659227 2121011101 181 0.595779 2101211101 509 0.234022 1221011110 517 0.207513 1201211110 1066 0.072606 2121010111 1074 0.066642 2101210111 ...... END OF CI-MATRIX DIAGONALIZATION ...... CPU 0: STEP CPU TIME= 1.13 TOTAL CPU TIME= 6.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 15.4 SECONDS, CPU UTILIZATION IS 38.90% ------------------------------------- 2-PARTICLE DENSITY MATRIX CALCULATION ------------------------------------- 2 BODY DENSITY IS AN AVERAGE OF 1 STATE(S). STATE WEIGHT ENERGY 1 1.000000 -704.8667975977 651533 -DM2- LOOPS WERE GENERATED 651533 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= 0.21 TOTAL CPU TIME= 6.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 15.7 SECONDS, CPU UTILIZATION IS 39.69% ---------------------------------- 2-PARTICLE DENSITY MATRIX LABELING ---------------------------------- 97646 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= 0.02 TOTAL CPU TIME= 6.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 15.7 SECONDS, CPU UTILIZATION IS 39.72% -------------- -DM2- ORDERING -------------- 31596 WORDS NEEDED ( 100000000 AVAILABLE) TO ORDER DM2 IN MEMORY CHOOSING IN MEMORY ORDERING... 1 RECORDS OF LENGTH 15000 READ FROM FILE 16 763 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= 6.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 15.7 SECONDS, CPU UTILIZATION IS 39.67% -------------------------------- ----------------------------- MCHF NEWTON-RAPHSON OPTIMIZATION CODE WRITTEN BY MICHEL DUPUIS -------------------------------- ----------------------------- PARALLEL VERSION WRITTEN BY G. FLETCHER (ELORET) NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER GRAD= 7.556395E-08 FOR ORB. ROTATION I,J= 40 38 EXCEEDS TOLERANCE. GRAD= 5.071154E-09 FOR ORB. ROTATION I,J= 40 39 EXCEEDS TOLERANCE. GRAD= 1.870724E-08 FOR ORB. ROTATION I,J= 41 38 EXCEEDS TOLERANCE. GRAD= 3.161438E-09 FOR ORB. ROTATION I,J= 41 39 EXCEEDS TOLERANCE. GRAD= 1.424209E-09 FOR ORB. ROTATION I,J= 42 38 EXCEEDS TOLERANCE. GRAD= 6.997584E-09 FOR ORB. ROTATION I,J= 42 39 EXCEEDS TOLERANCE. GRAD= 1.709243E-08 FOR ORB. ROTATION I,J= 43 38 EXCEEDS TOLERANCE. GRAD= 2.126842E-08 FOR ORB. ROTATION I,J= 43 39 EXCEEDS TOLERANCE. GRAD= 1.272893E-08 FOR ORB. ROTATION I,J= 44 38 EXCEEDS TOLERANCE. GRAD= 6.716462E-09 FOR ORB. ROTATION I,J= 44 39 EXCEEDS TOLERANCE. GRAD= 1.281095E-09 FOR ORB. ROTATION I,J= 44 42 EXCEEDS TOLERANCE. GRAD= 1.843907E-08 FOR ORB. ROTATION I,J= 45 38 EXCEEDS TOLERANCE. GRAD= 8.463163E-09 FOR ORB. ROTATION I,J= 45 39 EXCEEDS TOLERANCE. GRAD= 1.934619E-08 FOR ORB. ROTATION I,J= 46 38 EXCEEDS TOLERANCE. GRAD= 1.819904E-08 FOR ORB. ROTATION I,J= 46 39 EXCEEDS TOLERANCE. GRAD= 4.328406E-09 FOR ORB. ROTATION I,J= 46 40 EXCEEDS TOLERANCE. GRAD= 4.406666E-08 FOR ORB. ROTATION I,J= 46 41 EXCEEDS TOLERANCE. GRAD= 2.758044E-08 FOR ORB. ROTATION I,J= 46 42 EXCEEDS TOLERANCE. GRAD= 4.837386E-09 FOR ORB. ROTATION I,J= 46 43 EXCEEDS TOLERANCE. GRAD= 2.307459E-09 FOR ORB. ROTATION I,J= 46 44 EXCEEDS TOLERANCE. GRAD= 2.877345E-09 FOR ORB. ROTATION I,J= 46 45 EXCEEDS TOLERANCE. GRAD= 8.572623E-09 FOR ORB. ROTATION I,J= 47 38 EXCEEDS TOLERANCE. GRAD= 1.815116E-08 FOR ORB. ROTATION I,J= 47 39 EXCEEDS TOLERANCE. GRAD= 7.149965E-08 FOR ORB. ROTATION I,J= 47 40 EXCEEDS TOLERANCE. GRAD= 3.218467E-08 FOR ORB. ROTATION I,J= 47 41 EXCEEDS TOLERANCE. GRAD= 5.067632E-09 FOR ORB. ROTATION I,J= 47 42 EXCEEDS TOLERANCE. GRAD= 1.227521E-08 FOR ORB. ROTATION I,J= 47 43 EXCEEDS TOLERANCE. GRAD= 6.511169E-09 FOR ORB. ROTATION I,J= 47 44 EXCEEDS TOLERANCE. GRAD= 3.480241E-09 FOR ORB. ROTATION I,J= 47 45 EXCEEDS TOLERANCE. NUMBER OF INDEPENDENT ORBITAL ROTATION PARAMETERS = 5239 ..... DONE SOLVING NEWTON-RAPHSON EQUATIONS ..... CPU 0: STEP CPU TIME= 4.65 TOTAL CPU TIME= 10.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 21.4 SECONDS, CPU UTILIZATION IS 50.78% DDI_DESTROY: [ 4] DDI_DESTROY: [ 3] DDI_DESTROY: [ 2] DDI_DESTROY: [ 1] ..... DONE WITH NTN-RPH ORBITAL ROTATIONS ..... CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 10.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 24.0 SECONDS, CPU UTILIZATION IS 45.53% MAXIMUM MEMORY USED BY NTN-RPH CODE WAS 749382 WORDS. ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP 1 -704.866797598 -0.866797598 0.001780 64 47 4.275E-01 1 0.0000 2 -704.869827484 -0.003029887 0.001622 86 38 5.000E-01 1 0.0000 3 -704.874870093 -0.005042608 0.007367 50 46 3.913E-01 1 0.0000 4 -704.888137774 -0.013267681 0.009160 50 46 1.563E-01 1 0.0000 5 -704.893846875 -0.005709100 0.002874 50 46 1.004E-01 1 0.0017 6 -704.894483708 -0.000636833 0.000680 82 39 3.949E-01 1 0.0000 7 -704.894522822 -0.000039114 0.005463 141 1 3.522E-02 1 0.0000 8 -704.894842514 -0.000319692 0.000656 141 1 3.567E-01 1 0.0000 9 -704.894964070 -0.000121556 0.005221 134 2 4.189E-02 1 0.0000 10 -704.895254707 -0.000290637 0.000785 141 1 2.837E-01 1 0.0000 11 -704.895387955 -0.000133248 0.005033 134 2 3.976E-02 1 0.0000 12 -704.895598940 -0.000210985 0.000824 134 2 2.182E-01 1 0.0000 13 -704.895686087 -0.000087148 0.004057 134 39 2.326E-02 1 0.0000 14 -704.895823671 -0.000137583 0.000515 134 39 1.631E-01 1 0.0000 15 -704.895864635 -0.000040964 0.002769 133 38 1.020E-02 1 0.0000 16 -704.895933595 -0.000068960 0.000215 133 1 6.764E-02 1 0.0000 17 -704.895951072 -0.000017476 0.001077 140 2 3.552E-03 1 0.0000 18 -704.895963397 -0.000012325 0.000060 79 38 6.494E-03 1 0.0000 19 -704.895965513 -0.000002116 0.000110 140 2 5.675E-04 1 0.0000 20 -704.895965849 -0.000000336 0.000016 74 39 6.223E-06 1 0.0000 21 -704.895965862 -0.000000014 0.000084 71 26 7.909E-05 1 0.0000 22 -704.895965892 -0.000000029 0.000037 124 25 7.099E-06 1 0.0000 23 -704.895965895 -0.000000003 0.000008 153 25 7.100E-07 1 0.0000 24 -704.895965895 0.000000000 0.000005 99 25 1.985E-08 1 0.0000 25 -704.895965895 0.000000000 0.000003 60 2 4.369E-11 1 0.0000 26 -704.895965895 0.000000000 0.000000 86 25 2.571E-11 1 0.0000 27 -704.895965895 0.000000000 0.000000 139 25 3.375E-11 1 0.0000 28 -704.895965895 0.000000000 0.000000 53 1 5.144E-12 1 0.0000 --------------- SQCDF CONVERGED (BUT THE LAGRANGIAN MATRIX IS NOT ENTIRELY SYMMETRIC) --------------- FINAL MCSCF ENERGY IS -704.8959658953 AFTER 28 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 = -704.895965895 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 28 0.956513 2211111100 259 -0.099870 2011111102 309 -0.101274 0211111102 1373 -0.196315 1111111111 1617 -0.097723 2011111120 1667 -0.094066 0211111120 STATE # 2 ENERGY = -704.792048681 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 16 0.166561 2121111100 23 -0.069725 1212111100 26 -0.160467 1211112100 176 -0.189881 2111111101 177 0.141379 2111111101 179 -0.245704 2111111101 182 0.222016 2111111101 186 -0.378927 2111111101 191 0.395022 2111111101 248 0.138920 2211110101 512 -0.173318 1211111110 513 0.134395 1211111110 515 -0.224466 1211111110 518 0.208122 1211111110 522 -0.355568 1211111110 527 0.368795 1211111110 539 -0.073039 2201111110 1418 0.076300 1011111112 1423 -0.079422 1011111112 1748 0.074683 0111111121 1753 -0.077389 0111111121 STATE # 3 ENERGY = -704.791838664 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 17 -0.071314 2112111100 20 -0.164757 2111112100 22 0.162067 1221111100 225 -0.190287 1211111101 226 0.139544 1211111101 228 -0.245290 1211111101 231 0.220443 1211111101 235 -0.368724 1211111101 240 0.389900 1211111101 252 -0.077869 2201111101 463 -0.171710 2111111110 464 0.137729 2111111110 466 -0.224045 2111111110 469 0.211225 2111111110 473 -0.364121 2111111110 478 0.374380 2111111110 535 0.130853 2211110110 1461 -0.075646 0111111112 1466 0.078901 0111111112 1705 -0.074870 1011111121 1710 0.077867 1011111121 STATE # 4 ENERGY = -704.781833163 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 16 0.058711 2121111100 26 0.072873 1211112100 164 0.151560 2111121001 176 -0.186904 2111111101 177 -0.243295 2111111101 179 -0.178252 2111111101 182 -0.227760 2111111101 186 0.362753 2111111101 191 0.392152 2111111101 193 0.110857 2111101201 248 -0.061348 2211110101 500 0.143112 1211121010 512 -0.174382 1211111110 513 -0.230874 1211111110 515 -0.165423 1211111110 518 -0.216751 1211111110 522 0.344186 1211111110 527 0.368120 1211111110 529 0.104786 1211101210 1418 -0.073469 1011111112 1423 -0.079192 1011111112 1748 -0.071669 0111111121 1753 -0.076813 0111111121 STATE # 5 ENERGY = -704.781703110 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 20 0.075221 2111112100 22 0.057406 1221111100 213 0.149484 1211121001 225 -0.184646 1211111101 226 -0.239371 1211111101 228 -0.176166 1211111101 231 -0.224164 1211111101 235 0.353652 1211111101 240 0.389018 1211111101 242 0.109347 1211101201 451 0.145643 2111121010 463 -0.175715 2111111110 464 -0.235689 2111111110 466 -0.166329 2111111110 469 -0.221485 2111111110 473 0.352002 2111111110 478 0.372680 2111111110 480 0.106635 2111101210 535 -0.056574 2211110110 1461 0.073056 0111111112 1466 0.078893 0111111112 1705 0.071835 1011111121 1710 0.077432 1011111121 STATE # 6 ENERGY = -704.780583071 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 18 -0.122461 2111211100 173 0.524245 2121011101 181 0.472963 2101211101 509 0.492329 1221011110 517 0.443492 1201211110 537 0.066278 2211011110 1405 -0.105824 1021011112 1413 -0.095368 1001211112 1735 -0.102759 0121011121 1743 -0.092756 0101211121 DENSITY MATRIX OVER ACTIVE MO-S 1 2 3 4 5 1 1.9151011 2 -0.0000002 1.9146517 3 0.0177002 0.0000014 1.0006956 4 0.0000029 0.0064297 0.0000002 1.0001993 5 0.0000002 0.0000000 0.0000000 0.0000000 1.0000000 6 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 7 0.0000043 0.0089944 0.0000003 0.0003901 0.0000000 8 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 9 0.0000010 -0.0066283 0.0000011 -0.0019707 -0.0000001 10 0.0094519 0.0000039 0.0096489 0.0000007 0.0000001 6 7 8 9 10 6 1.0000001 7 0.0000000 1.0006536 8 0.0000002 0.0000000 0.9999998 9 0.0000000 0.0034056 0.0000000 0.0823638 10 0.0000000 0.0000002 0.0000000 0.0000008 0.0863350 FORMING THE "STANDARD FOCK OPERATOR" IN DIRECT AO INTEGRAL MODE... 37 FILLED, 10 ACTIVE, AND 129 VIRTUAL ORBITALS WILL BE CANONICALIZED ---------------------- MCSCF NATURAL ORBITALS ---------------------- 1 2 3 4 5 -5.0247 -5.0247 -4.9801 -4.8128 -3.3369 1 O 1 S -0.000076 -0.000102 0.000509 0.000675 -0.000099 2 O 1 X -0.000002 -0.000003 0.001415 0.000061 0.000002 3 O 1 Y 0.000001 0.000001 0.000065 0.001522 -0.000001 4 O 1 Z -0.000086 0.000064 0.000000 0.000000 -0.000044 5 O 1 S 0.000586 0.000787 0.000373 -0.000073 0.000260 6 O 1 X 0.000218 0.000293 0.002557 0.000065 0.000028 7 O 1 Y 0.000225 0.000302 0.000017 0.001536 -0.000035 8 O 1 Z 0.000498 -0.000371 0.000000 0.000000 0.000351 9 O 1 XX 0.000007 0.000010 0.000265 0.000057 0.000011 10 O 1 YY 0.000007 0.000009 0.000083 0.000335 0.000013 11 O 1 ZZ -0.000016 -0.000021 0.000123 0.000120 -0.000013 12 O 1 XY -0.000013 -0.000018 -0.000035 -0.000022 -0.000008 13 O 1 XZ -0.000027 0.000020 0.000000 0.000000 -0.000012 14 O 1 YZ -0.000027 0.000020 0.000000 0.000000 -0.000011 15 O 1 XX 0.000005 0.000006 0.001931 -0.000198 -0.000033 16 O 1 YY 0.000006 0.000008 -0.000336 0.001437 -0.000048 17 O 1 ZZ 0.000130 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56 NI 3 X 0.061976 57 NI 3 Y -0.061976 58 NI 3 Z 0.000000 59 NI 3 XX -1.323022 60 NI 3 YY -1.323022 61 NI 3 ZZ -1.350092 62 NI 3 XY -0.014563 63 NI 3 XZ 0.000000 64 NI 3 YZ 0.000000 65 NI 3 XX -2.565782 66 NI 3 YY -2.565782 67 NI 3 ZZ -2.460569 68 NI 3 XY 0.045915 69 NI 3 XZ 0.000000 70 NI 3 YZ 0.000000 71 NI 3 S 4.319438 72 NI 3 X -0.780797 73 NI 3 Y 0.780797 74 NI 3 Z 0.000000 75 NI 3 S -0.034483 76 NI 3 X 0.115653 77 NI 3 Y -0.115654 78 NI 3 Z 0.000000 79 NI 3 S 5.858112 80 NI 3 X -0.142566 81 NI 3 Y 0.142566 82 NI 3 Z 0.000000 83 NI 3 XX -1.758143 84 NI 3 YY -1.758143 85 NI 3 ZZ -1.323643 86 NI 3 XY 0.066918 87 NI 3 XZ -0.000002 88 NI 3 YZ -0.000002 89 O 4 S -1.272553 90 O 4 X 0.072145 91 O 4 Y 0.069976 92 O 4 Z 0.000001 93 O 4 S 3.658874 94 O 4 X -0.809294 95 O 4 Y -0.786014 96 O 4 Z -0.000006 97 O 4 XX 0.049479 98 O 4 YY 0.051323 99 O 4 ZZ 0.100917 100 O 4 XY -0.025314 101 O 4 XZ 0.000000 102 O 4 YZ 0.000000 103 O 4 XX -0.368972 104 O 4 YY -0.381390 105 O 4 ZZ -0.710478 106 O 4 XY 0.119424 107 O 4 XZ 0.000002 108 O 4 YZ 0.000002 109 NI 5 S -0.017603 110 NI 5 X -0.000037 111 NI 5 Y 0.000037 112 NI 5 Z -0.006099 113 NI 5 XX -0.029717 114 NI 5 YY -0.029717 115 NI 5 ZZ -0.027557 116 NI 5 XY -0.000828 117 NI 5 XZ 0.000040 118 NI 5 YZ -0.000040 119 NI 5 XX -0.022985 120 NI 5 YY -0.022985 121 NI 5 ZZ -0.032025 122 NI 5 XY 0.002964 123 NI 5 XZ -0.000150 124 NI 5 YZ 0.000150 125 NI 5 S -0.041120 126 NI 5 X -0.000191 127 NI 5 Y 0.000191 128 NI 5 Z -0.038935 129 NI 5 S -0.079510 130 NI 5 X -0.000237 131 NI 5 Y 0.000237 132 NI 5 Z 0.059958 133 NI 5 S 0.141488 134 NI 5 X 0.000094 135 NI 5 Y -0.000094 136 NI 5 Z 0.016192 137 NI 5 XX 0.034019 138 NI 5 YY 0.034019 139 NI 5 ZZ 0.054306 140 NI 5 XY -0.006314 141 NI 5 XZ 0.000355 142 NI 5 YZ -0.000355 143 NI 6 S -0.017603 144 NI 6 X -0.000037 145 NI 6 Y 0.000037 146 NI 6 Z 0.006099 147 NI 6 XX -0.029717 148 NI 6 YY -0.029717 149 NI 6 ZZ -0.027557 150 NI 6 XY -0.000828 151 NI 6 XZ -0.000040 152 NI 6 YZ 0.000040 153 NI 6 XX -0.022985 154 NI 6 YY -0.022985 155 NI 6 ZZ -0.032024 156 NI 6 XY 0.002964 157 NI 6 XZ 0.000150 158 NI 6 YZ -0.000150 159 NI 6 S -0.041120 160 NI 6 X -0.000190 161 NI 6 Y 0.000191 162 NI 6 Z 0.038935 163 NI 6 S -0.079510 164 NI 6 X -0.000237 165 NI 6 Y 0.000237 166 NI 6 Z -0.059958 167 NI 6 S 0.141488 168 NI 6 X 0.000094 169 NI 6 Y -0.000095 170 NI 6 Z -0.016192 171 NI 6 XX 0.034019 172 NI 6 YY 0.034019 173 NI 6 ZZ 0.054306 174 NI 6 XY -0.006314 175 NI 6 XZ -0.000354 176 NI 6 YZ 0.000356 .....DONE WITH MCSCF ITERATIONS..... CPU 0: STEP CPU TIME= 239.68 TOTAL CPU TIME= 250.6 ( 4.2 MIN) TOTAL WALL CLOCK TIME= 267.0 SECONDS, CPU UTILIZATION IS 93.84% ---------------------------------------------------------------- PROPERTY VALUES FOR THE MCSCF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -2162.4888625906 TWO ELECTRON ENERGY = 1005.9751377062 NUCLEAR REPULSION ENERGY = 451.6177589890 ------------------ TOTAL ENERGY = -704.8959658953 ELECTRON-ELECTRON POTENTIAL ENERGY = 1005.9751377062 NUCLEUS-ELECTRON POTENTIAL ENERGY = -2612.6428142473 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 451.6177589890 ------------------ TOTAL POTENTIAL ENERGY = -1155.0499175520 TOTAL KINETIC ENERGY = 450.1539516567 VIRIAL RATIO (V/T) = 2.5658997623 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000000 0.000000 0.001924 0.001241 0.000000 2 0.000123 0.000088 1.993737 0.001981 0.000002 3 0.000124 0.000090 0.002402 1.995499 -0.000011 4 0.000000 0.000000 0.001925 0.001241 0.000000 5 1.957689 0.042099 0.000006 0.000018 2.000008 6 0.042064 1.957723 0.000006 0.000018 0.000001 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000002 -0.000002 -0.000001 0.000010 0.000001 3 -0.000011 -0.000001 -0.000001 -0.000002 -0.000003 4 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000001 1.992668 0.007335 1.926537 0.073460 6 2.000008 0.007335 1.992668 0.073455 1.926542 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000333 -0.002145 -0.002676 -0.000698 -0.000998 2 1.999395 2.003501 2.005805 0.001998 -0.000249 3 0.000054 0.000756 -0.000454 1.999385 2.002243 4 0.000333 -0.002145 -0.002676 -0.000698 -0.000998 5 -0.000057 0.000017 0.000001 0.000006 0.000001 6 -0.000057 0.000017 0.000001 0.000006 0.000001 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000243 0.961083 0.959592 0.000005 0.000006 2 0.000024 0.037500 0.038665 0.000036 -0.000040 3 1.999498 0.044955 0.042399 -0.000002 -0.000060 4 0.000243 0.961076 0.959599 0.000005 0.000006 5 -0.000004 -0.002307 -0.000127 1.656561 0.343461 6 -0.000004 -0.002307 -0.000127 0.343395 1.656627 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000045 0.000004 0.218614 0.010802 0.013237 2 -0.000450 -0.000339 1.507308 1.974032 1.951563 3 -0.000021 -0.000124 0.055422 0.004281 0.022468 4 0.000045 0.000004 0.218614 0.010802 0.013237 5 1.187163 0.813255 0.000021 0.000041 -0.000253 6 0.813219 1.187199 0.000021 0.000041 -0.000253 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000056 0.000003 0.000009 0.000001 0.667341 2 -0.000016 -0.000006 -0.000009 0.000067 0.110390 3 0.000030 -0.000002 -0.000005 0.000002 0.554680 4 0.000056 0.000003 0.000009 0.000001 0.667339 5 1.448331 0.551607 1.456080 0.543883 0.000125 6 0.551543 1.448395 0.543916 1.456047 0.000125 31 32 33 34 35 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.941437 0.638495 0.953141 0.029436 0.030266 2 0.083674 0.419121 0.035613 0.007444 0.034535 3 0.033422 0.304004 0.057851 1.933391 1.904614 4 0.941437 0.638487 0.953150 0.029438 0.030264 5 0.000014 -0.000053 0.000122 0.000146 0.000160 6 0.000014 -0.000054 0.000122 0.000146 0.000160 36 37 38 39 40 2.000000 2.000000 1.915494 1.914809 1.000751 1 0.246138 0.132620 0.004886 -0.001549 -0.002192 2 0.059211 0.009023 0.014373 0.014549 0.890156 3 1.448063 1.723489 0.030365 0.010436 0.088028 4 0.246139 0.132621 0.004886 -0.001549 -0.002192 5 0.000225 0.001123 0.930245 0.946706 0.013490 6 0.000225 0.001123 0.930740 0.946217 0.013460 41 42 43 44 45 1.000451 1.000000 1.000000 1.000000 0.999986 1 0.464108 0.017255 0.481464 0.029444 0.008554 2 0.018426 0.541235 0.008289 0.406305 0.974365 3 0.038644 0.424253 0.028257 0.534790 0.007161 4 0.464137 0.017255 0.481434 0.029444 0.008554 5 0.007554 0.000001 0.000278 0.000008 0.000676 6 0.007582 0.000001 0.000278 0.000008 0.000676 46 47 0.086186 0.082323 1 0.000231 0.000048 2 0.000431 0.001876 3 0.001392 -0.000061 4 0.000231 0.000048 5 0.041946 0.040210 6 0.041955 0.040202 WARNING! MCSCF POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS. IGNORE THE ABOVE DATA FOR MCSCF FUNCTIONS WHICH ARE NOT OF -FORS- TYPE. THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY MCSCF WAVEFUNCTION. ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.35490 0.59348 2 O 1 X 1.33035 1.25502 3 O 1 Y 1.34275 1.26289 4 O 1 Z 0.75379 0.70903 5 O 1 S 0.45046 0.27605 6 O 1 X 0.57267 0.49111 7 O 1 Y 0.57344 0.48727 8 O 1 Z 0.27006 0.26395 9 O 1 XX 0.02658 0.21362 10 O 1 YY 0.02589 0.21189 11 O 1 ZZ 0.02020 0.20521 12 O 1 XY 0.00064 0.00061 13 O 1 XZ 0.00032 0.00027 14 O 1 YZ 0.00043 0.00033 15 O 1 XX 0.02955 0.08381 16 O 1 YY 0.02456 0.08230 17 O 1 ZZ 0.00771 0.05903 18 O 1 XY 0.00708 0.02625 19 O 1 XZ 0.00475 0.01371 20 O 1 YZ 0.00567 0.01769 21 NI 2 S 1.47834 0.71766 22 NI 2 X 1.63248 1.48543 23 NI 2 Y 1.63248 1.48543 24 NI 2 Z 1.61727 1.46413 25 NI 2 XX 0.46343 0.72068 26 NI 2 YY 0.46343 0.72068 27 NI 2 ZZ 0.45017 0.70749 28 NI 2 XY 1.35052 1.30435 29 NI 2 XZ 1.32052 1.27361 30 NI 2 YZ 1.32052 1.27361 31 NI 2 XX 0.22099 0.27574 32 NI 2 YY 0.22099 0.27574 33 NI 2 ZZ 0.20661 0.26155 34 NI 2 XY 0.57519 0.60589 35 NI 2 XZ 0.58274 0.61388 36 NI 2 YZ 0.58274 0.61388 37 NI 2 S 0.35294 0.18324 38 NI 2 X 0.13372 0.21472 39 NI 2 Y 0.13372 0.21473 40 NI 2 Z 0.03163 0.04904 41 NI 2 S 0.22722 0.22557 42 NI 2 X 0.07438 0.10868 43 NI 2 Y 0.07438 0.10868 44 NI 2 Z -0.00555 0.09562 45 NI 2 S 0.55416 0.37256 46 NI 2 X 0.38113 0.51516 47 NI 2 Y 0.38113 0.51516 48 NI 2 Z 0.38359 0.51985 49 NI 2 XX 0.00398 0.19179 50 NI 2 YY 0.00398 0.19179 51 NI 2 ZZ 0.05020 0.13088 52 NI 2 XY 0.06972 0.15932 53 NI 2 XZ 0.08749 0.11400 54 NI 2 YZ 0.08749 0.11400 55 NI 3 S 1.46631 0.70735 56 NI 3 X 1.61257 1.46696 57 NI 3 Y 1.61257 1.46696 58 NI 3 Z 1.59287 1.44436 59 NI 3 XX 0.53038 0.79339 60 NI 3 YY 0.53038 0.79339 61 NI 3 ZZ 0.76447 0.98319 62 NI 3 XY 1.27160 1.22668 63 NI 3 XZ 1.20279 1.15740 64 NI 3 YZ 1.20279 1.15740 65 NI 3 XX 0.24216 0.29640 66 NI 3 YY 0.24216 0.29640 67 NI 3 ZZ 0.46701 0.52517 68 NI 3 XY 0.59955 0.63330 69 NI 3 XZ 0.60291 0.63705 70 NI 3 YZ 0.60291 0.63705 71 NI 3 S 0.11047 0.11126 72 NI 3 X 0.02661 0.13352 73 NI 3 Y 0.02661 0.13352 74 NI 3 Z 0.02368 0.04592 75 NI 3 S 0.14698 0.09431 76 NI 3 X 0.01362 0.04697 77 NI 3 Y 0.01362 0.04697 78 NI 3 Z 0.01624 0.10486 79 NI 3 S 0.57182 0.37459 80 NI 3 X 0.39436 0.52231 81 NI 3 Y 0.39436 0.52231 82 NI 3 Z 0.40414 0.53590 83 NI 3 XX 0.01414 0.13815 84 NI 3 YY 0.01414 0.13815 85 NI 3 ZZ 0.15592 0.19098 86 NI 3 XY 0.10689 0.17929 87 NI 3 XZ 0.15733 0.16978 88 NI 3 YZ 0.15733 0.16978 89 O 4 S 1.35490 0.59348 90 O 4 X 1.34275 1.26289 91 O 4 Y 1.33035 1.25502 92 O 4 Z 0.75379 0.70903 93 O 4 S 0.45046 0.27605 94 O 4 X 0.57344 0.48727 95 O 4 Y 0.57267 0.49111 96 O 4 Z 0.27006 0.26395 97 O 4 XX 0.02589 0.21189 98 O 4 YY 0.02658 0.21362 99 O 4 ZZ 0.02020 0.20521 100 O 4 XY 0.00064 0.00061 101 O 4 XZ 0.00043 0.00033 102 O 4 YZ 0.00032 0.00027 103 O 4 XX 0.02456 0.08230 104 O 4 YY 0.02955 0.08381 105 O 4 ZZ 0.00771 0.05903 106 O 4 XY 0.00708 0.02625 107 O 4 XZ 0.00567 0.01769 108 O 4 YZ 0.00475 0.01371 109 NI 5 S 1.48730 0.73161 110 NI 5 X 1.61922 1.46457 111 NI 5 Y 1.61922 1.46457 112 NI 5 Z 1.62951 1.47419 113 NI 5 XX 0.65738 0.91782 114 NI 5 YY 0.65738 0.91783 115 NI 5 ZZ 0.04926 0.30994 116 NI 5 XY 1.31743 1.27004 117 NI 5 XZ 1.33016 1.28233 118 NI 5 YZ 1.33015 1.28232 119 NI 5 XX 0.30038 0.38079 120 NI 5 YY 0.30038 0.38079 121 NI 5 ZZ 0.08279 0.14826 122 NI 5 XY 0.58677 0.62325 123 NI 5 XZ 0.55651 0.59261 124 NI 5 YZ 0.55651 0.59260 125 NI 5 S 0.89018 0.37683 126 NI 5 X 0.00174 0.01634 127 NI 5 Y 0.00174 0.01634 128 NI 5 Z 0.07968 0.07685 129 NI 5 S 0.73309 0.46401 130 NI 5 X 0.00147 0.00437 131 NI 5 Y 0.00147 0.00437 132 NI 5 Z 0.01095 0.04152 133 NI 5 S 0.52876 0.37914 134 NI 5 X 0.37986 0.51923 135 NI 5 Y 0.37986 0.51923 136 NI 5 Z 0.37222 0.51541 137 NI 5 XX 0.05591 0.25844 138 NI 5 YY 0.05591 0.25844 139 NI 5 ZZ 0.16194 0.33034 140 NI 5 XY 0.09528 0.10621 141 NI 5 XZ 0.07504 0.08655 142 NI 5 YZ 0.07504 0.08655 143 NI 6 S 1.48730 0.73161 144 NI 6 X 1.61922 1.46457 145 NI 6 Y 1.61922 1.46457 146 NI 6 Z 1.62951 1.47419 147 NI 6 XX 0.65745 0.91789 148 NI 6 YY 0.65746 0.91790 149 NI 6 ZZ 0.04953 0.31021 150 NI 6 XY 1.31743 1.27004 151 NI 6 XZ 1.32997 1.28215 152 NI 6 YZ 1.32992 1.28210 153 NI 6 XX 0.30041 0.38082 154 NI 6 YY 0.30042 0.38083 155 NI 6 ZZ 0.08290 0.14837 156 NI 6 XY 0.58677 0.62325 157 NI 6 XZ 0.55644 0.59253 158 NI 6 YZ 0.55642 0.59251 159 NI 6 S 0.89019 0.37683 160 NI 6 X 0.00174 0.01634 161 NI 6 Y 0.00174 0.01634 162 NI 6 Z 0.07967 0.07684 163 NI 6 S 0.73310 0.46401 164 NI 6 X 0.00147 0.00437 165 NI 6 Y 0.00147 0.00437 166 NI 6 Z 0.01094 0.04152 167 NI 6 S 0.52876 0.37914 168 NI 6 X 0.37986 0.51923 169 NI 6 Y 0.37986 0.51923 170 NI 6 Z 0.37222 0.51541 171 NI 6 XX 0.05591 0.25845 172 NI 6 YY 0.05592 0.25845 173 NI 6 ZZ 0.16194 0.33034 174 NI 6 XY 0.09528 0.10621 175 NI 6 XZ 0.07503 0.08654 176 NI 6 YZ 0.07503 0.08654 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 6.9130326 2 -0.0083183 17.1757326 3 -0.0190023 -0.0365446 17.3403048 4 -0.0758845 -0.0083182 -0.0190024 6.9130326 5 -0.0040123 0.0106081 0.0129577 -0.0040124 17.9648303 6 -0.0040123 0.0105845 0.0129781 -0.0040122 0.0001064 6 6 17.9648366 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 6.801803 -0.801803 6.253519 -0.253519 2 NI 17.143744 0.856256 17.824579 0.175421 3 NI 17.291691 0.708309 17.881018 0.118982 4 O 6.801803 -0.801803 6.253519 -0.253519 5 NI 17.980478 0.019522 17.893680 0.106320 6 NI 17.980481 0.019519 17.893684 0.106316 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 1.809412 1.809411 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -2.884242 2.884243 0.000092 4.078935 ...... END OF PROPERTY EVALUATION ...... CPU 0: STEP CPU TIME= 0.17 TOTAL CPU TIME= 250.8 ( 4.2 MIN) TOTAL WALL CLOCK TIME= 267.3 SECONDS, CPU UTILIZATION IS 93.83% 2269487 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Mon Apr 26 12:09:39 2010 ----- accounting info ----- Mon Apr 26 12:09:45 EDT 2010 Files used on the master node pople4700.psc.teragrid.org were: -rw-r--r-- 1 lpozhar ph8r6hp 638671 2010-04-26 12:09 .//Ni4O2-OctaM7Vac-MCSCF-10x10.dat -rw-r--r-- 1 lpozhar ph8r6hp 504810 2010-04-26 12:05 .//Ni4O2-OctaM7Vac-MCSCF-10x10.F05 -rw-r--r-- 1 lpozhar ph8r6hp 4024560 2010-04-26 12:09 .//Ni4O2-OctaM7Vac-MCSCF-10x10.F10 -rw-r--r-- 1 lpozhar ph8r6hp 298592 2010-04-26 12:05 .//Ni4O2-OctaM7Vac-MCSCF-10x10.F11 -rw-r--r-- 1 lpozhar ph8r6hp 298592 2010-04-26 12:05 .//Ni4O2-OctaM7Vac-MCSCF-10x10.F11.001 -rw-r--r-- 1 lpozhar ph8r6hp 298592 2010-04-26 12:05 .//Ni4O2-OctaM7Vac-MCSCF-10x10.F11.002 -rw-r--r-- 1 lpozhar ph8r6hp 298592 2010-04-26 12:05 .//Ni4O2-OctaM7Vac-MCSCF-10x10.F11.003 -rw-r--r-- 1 lpozhar 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