/opt/intel/fc/10.1.008/lib:/opt/intel/cc/10.1.008/lib:/opt/sgi/mpt/mpt-1.23/lib:/opt/intel/mkl/10.0.2.018/lib/64 ----- GAMESS execution script ----- This job is running on host pople4700.psc.teragrid.org under operating system Linux at Mon Mar 29 02:41:47 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 122449544596 24156066000 84% /bessemer ****************************************************** * GAMESS VERSION = 11 APR 2008 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 64 BIT 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, 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. 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 PARALLEL VERSION RUNNING ON 4 PROCESSORS IN 4 NODES. EXECUTION OF GAMESS BEGUN Mon Mar 29 02:41:48 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=200 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=3 ISTSYM=1 $END INPUT CARD> $GUGDIA NSTATE=6 ITERMX=500 $END INPUT CARD> $DATA INPUT CARD>TITLE: Ni4O2-Octah-M7-PreD-MCSCF-10x11 INPUT CARD>CN 1 INPUT CARD> INPUT CARD>O 8.0 0.0000000000 0.0000000000 0.0000000000 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 1.9150000000 0.0000000000 0.0000000000 INPUT CARD> SBKJC 0 INPUT CARD> INPUT CARD>NI 28.0 0.0000000000 1.9150000000 0.0000000000 INPUT CARD> SBKJC 0 INPUT CARD> INPUT CARD>O 8.0 1.9150000000 1.9150000000 0.0000000000 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 0.9575000000 0.9575000000 2.1100000000 INPUT CARD> SBKJC 0 INPUT CARD> INPUT CARD>NI 28.0 0.9575000000 0.9575000000 -2.1100000000 INPUT CARD> SBKJC 0 INPUT CARD> INPUT CARD> $END INPUT CARD>--- OPEN SHELL ORBITALS --- GENERATED AT Fri Nov 6 03:58:53 2009 INPUT CARD>TITLE: Ni4O2-Octah-M7-HF-C1 INPUT CARD>E(ROHF)= -705.0202239725, E(NUC)= 595.0741430876, 174 ITERS INPUT CARD> $VEC 200000000 WORDS OF MEMORY AVAILABLE RUN TITLE --------- TITLE: Ni4O2-Octah-M7-PreD-MCSCF-10x11 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 0.0000000000 0.0000000000 0.0000000000 NI 28.0 3.6188252665 0.0000000000 0.0000000000 NI 28.0 0.0000000000 3.6188252665 0.0000000000 O 8.0 3.6188252665 3.6188252665 0.0000000000 NI 28.0 1.8094126332 1.8094126332 3.9873218341 NI 28.0 1.8094126332 1.8094126332 -3.9873218341 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 NI 3 NI 4 O 5 NI 1 O 0.0000000 1.9150000 * 1.9150000 * 2.7082190 * 2.5071323 * 2 NI 1.9150000 * 0.0000000 2.7082190 * 1.9150000 * 2.5071323 * 3 NI 1.9150000 * 2.7082190 * 0.0000000 1.9150000 * 2.5071323 * 4 O 2.7082190 * 1.9150000 * 1.9150000 * 0.0000000 2.5071323 * 5 NI 2.5071323 * 2.5071323 * 2.5071323 * 2.5071323 * 0.0000000 6 NI 2.5071323 * 2.5071323 * 2.5071323 * 2.5071323 * 4.2200000 6 NI 1 O 2.5071323 * 2 NI 2.5071323 * 3 NI 2.5071323 * 4 O 2.5071323 * 5 NI 4.2200000 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 1362.6313667982 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= 200000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 4 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 200000000 WORDS. TIMLIM= 10000.00 MINUTES, OR 6.94 DAYS. PARALL= T BALTYP= NXTVAL 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= 595.0741430876 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=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DIST 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 ..... ON NODE 0 STEP CPU TIME= 0.20 TOTAL CPU TIME= 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 96.08% ******************** 1 ELECTRON INTEGRALS ******************** TIME TO DO ORDINARY INTEGRALS= 0.01 TIME TO DO ECP INTEGRALS= 0.14 TIME TO DO DIPOLE INTEGRALS= 0.02 ...... END OF ONE-ELECTRON INTEGRALS ...... ON NODE 0 STEP CPU TIME= 0.17 TOTAL CPU TIME= 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 91.92% ------------- 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). 48 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 ...... ON NODE 0 STEP CPU TIME= 0.11 TOTAL CPU TIME= 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 89.39% ---------------------- 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 ..... ON NODE 0 STEP CPU TIME= 0.02 TOTAL CPU TIME= 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 88.57% ----------------- MCSCF CALCULATION ----------------- ----- NUCLEAR ENERGY ----- = 595.0741430876 ----------------------- ---------------------------- 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= 3 THE MAXIMUM ELECTRON EXCITATION WILL BE 10 SYMMETRIES FOR THE 37 CORE, 11 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 ACTIVE= A 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 92 ROWS. THE WAVEFUNCTION CONTAINS 8470 WALKS (CSF-S). TOTAL NUMBER OF INTEGRALS = 2607 NUMBER OF INTEGRALS/GROUP = 2607 NUMBER OF INTEGRAL GROUPS = 1 MAXIMUM RECORD SIZES ARE 8470 FOR UNIT 11 8470 FOR UNIT 12 30001 FOR UNIT 15 30001 FOR UNIT 16 ...... END OF -DRT- GENERATION ...... ON NODE 0 STEP CPU TIME= 3.18 TOTAL CPU TIME= 3.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.7 SECONDS, CPU UTILIZATION IS 98.18% EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION SCHWARZ INEQUALITY OVERHEAD: 15476 INTEGRALS, T= 0.02 -------------------------------------------- PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION -------------------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 37 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 48 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= 64 MWORDS CREATING DISTRIBUTED STORAGE FOR [VIR OCC|VIR OCC] INTEGRALS DDI_CREATE: [ 1] SIZE: 30976 BY 1176 CREATING DISTRIBUTED STORAGE FOR [VIR OCC|OCC OCC] INTEGRALS DDI_CREATE: [ 2] SIZE: 128 BY 56448 CREATING DISTRIBUTED STORAGE FOR [OCC OCC|OCC OCC] INTEGRALS DDI_CREATE: [ 3] SIZE: 1176 BY 1176 CREATING DISTRIBUTED STORAGE FOR [VIR VIR|OCC OCC] INTEGRALS DDI_CREATE: [ 4] SIZE: 15576 BY 1176 FOR 4 PROCESSORS, THE REPLICATED MEMORY NEEDED IS 832928 WORDS. SCHWARZ INEQUALITY OVERHEAD: 15476 INTEGRALS, T= 0.02 DIRECT 4-INDEX TRANSFORMATION SCHWARZ INEQUALITY TEST SKIPPED 30091 INTEGRAL BLOCKS ----- FROZEN CORE ENERGY = -1283.7749061469 ... END OF INTEGRAL TRANSFORMATION ... ON NODE 0 STEP CPU TIME= 28.53 TOTAL CPU TIME= 32.2 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 32.3 SECONDS, CPU UTILIZATION IS 99.79% ------------------------ GUGA-CI INTEGRAL SORTING ------------------------ 51463 WORDS NEEDED TO SORT 2607 GUGA INTEGRALS IN MEMORY 200000000 WORDS ARE AVAILABLE CHOOSING IN-MEMORY SORTING... IN CORE ALGORITHM SORTED 66 NON-ZERO 1E- INTEGRALS IN CORE ALGORITHM SORTED 927 NON-ZERO 2E- INTEGRALS ...... END OF INTEGRAL SORTING ...... ON NODE 0 STEP CPU TIME= 0.01 TOTAL CPU TIME= 32.2 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 32.3 SECONDS, CPU UTILIZATION IS 99.78% ------------------------- --------------------------------------- ENERGY MATRIX CALCULATION WRITTEN BY B.R.BROOKS,W.D.LAIDIG,P.SAXE ------------------------- --------------------------------------- COMPUTING THE HAMILTONIAN FOR THE 8470 CSF-S... 4716198 IS THE TOTAL NUMBER OF GENERATED LOOPS 4716198 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM 0 WERE CREATED IMPLICITLY 1271970 IS THE TOTAL NUMBER OF PROCESSED LOOPS 54417 DIAGONAL LOOPS ARE STORED ON WORK15 IN 2 BUFFERS OF 10000 ELEMENTS. 1217553 OFF DIAGONAL LOOPS ARE STORED ON WORK16 IN 31 BUFFERS OF 10000 ELEMENTS. ...... END OF ENERGY MATRIX CALCULATION ...... ON NODE 0 STEP CPU TIME= 1.13 TOTAL CPU TIME= 33.3 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 33.4 SECONDS, CPU UTILIZATION IS 99.75% ----------------------------------------- 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 = 200000000 NUMBER OF WORDS USED = 36583575 ENERGY MATRIX BUFFER SIZE = 10000 ITER. NO.JUST IMPROVED ENERGY AND STATE 0 50(MAX.TOL.STATE) -705.020404022 1 -704.861142276 2 -704.801654604 3 -704.673992851 4 -704.663160882 5 -704.659850088 6 1 11 0.94550971 6 -705.030713678 1 -704.920654961 2 -704.851245776 3 -704.769288878 4 -704.730652814 5 -704.718017455 6 2 10 0.93226248 4 -705.032215093 1 -704.932743503 2 -704.904562450 3 -704.901218443 4 -704.863992136 5 -704.847997880 6 3 9 0.92967658 5 -705.032407453 1 -704.959249389 2 -704.951319103 3 -704.933099173 4 -704.907306830 5 -704.897427203 6 4 8 0.33056137 2 -705.032485698 1 -704.975774156 2 -704.972874755 3 -704.935388854 4 -704.920294876 5 -704.912158310 6 5 7 0.87141894 4 -705.032513914 1 -704.978798445 2 -704.976330994 3 -704.961967804 4 -704.935733076 5 -704.921483886 6 6 6 0.35194019 2 -705.032533262 1 -704.994461251 2 -704.979365028 3 -704.977513683 4 -704.935979788 5 -704.921676954 6 7 6 0.72687075 6 -705.032549525 1 -705.004889481 2 -704.982841002 3 -704.979489697 4 -704.936554499 5 -704.929944669 6 8 6 0.39621886 5 -705.032559801 1 -705.007908487 2 -704.984185503 3 -704.979545732 4 -704.963262197 5 -704.961364963 6 9 6 0.19773618 5 -705.032563813 1 -705.008439192 2 -704.984648723 3 -704.979627113 4 -704.974719578 5 -704.973300049 6 10 6 0.10583210 5 -705.032564941 1 -705.008608364 2 -704.984891370 3 -704.979875313 4 -704.977888463 5 -704.976791711 6 11 6 0.07102348 4 -705.032565467 1 -705.008665127 2 -704.984986401 3 -704.980745076 4 -704.979151560 5 -704.977401498 6 12 6 0.03080038 4 -705.032565588 1 -705.008680309 2 -704.985018311 3 -704.981244968 4 -704.979279195 5 -704.977592466 6 13 6 0.03118735 4 -705.032565659 1 -705.008688440 2 -704.985045375 3 -704.981621382 4 -704.979332223 5 -704.977757920 6 14 6 0.03028144 4 -705.032565698 1 -705.008692739 2 -704.985058206 3 -704.981955566 4 -704.979366112 5 -704.977857095 6 15 6 0.02417649 4 -705.032565712 1 -705.008694633 2 -704.985064674 3 -704.982165882 4 -704.979383929 5 -704.977921383 6 16 6 0.01544149 6 -705.032565715 1 -705.008695362 2 -704.985068352 3 -704.982238796 4 -704.979390074 5 -704.977971765 6 17 6 0.00991046 6 -705.032565715 1 -705.008695556 2 -704.985069838 3 -704.982259732 4 -704.979391734 5 -704.978004446 6 18 6 0.00645803 6 -705.032565715 1 -705.008695603 2 -704.985070325 3 -704.982263566 4 -704.979392083 5 -704.978020262 6 19 6 0.00324227 6 -705.032565715 1 -705.008695613 2 -704.985070443 3 -704.982264228 4 -704.979392149 5 -704.978025374 6 20 5 0.00211818 6 -705.032565715 1 -705.008695617 2 -704.985070491 3 -704.982264489 4 -704.979392174 5 -704.978027397 6 21 5 0.00346912 6 -705.032565715 1 -705.008695622 2 -704.985070569 3 -704.982264831 4 -704.979392208 5 -704.978030511 6 22 5 0.00165032 6 -705.032565715 1 -705.008695624 2 -704.985070591 3 -704.982264971 4 -704.979392222 5 -704.978031443 6 23 5 0.00155086 6 -705.032565715 1 -705.008695625 2 -704.985070598 3 -704.982265027 4 -704.979392228 5 -704.978031998 6 24 5 0.00140881 6 -705.032565715 1 -705.008695625 2 -704.985070601 3 -704.982265063 4 -704.979392231 5 -704.978032509 6 25 5 0.00095976 6 -705.032565715 1 -705.008695625 2 -704.985070602 3 -704.982265074 4 -704.979392232 5 -704.978032770 6 26 4 0.00046994 6 -705.032565715 1 -705.008695625 2 -704.985070603 3 -704.982265077 4 -704.979392232 5 -704.978032876 6 27 4 0.00061842 6 -705.032565715 1 -705.008695625 2 -704.985070603 3 -704.982265079 4 -704.979392233 5 -704.978032973 6 28 4 0.00044939 6 -705.032565715 1 -705.008695625 2 -704.985070604 3 -704.982265080 4 -704.979392233 5 -704.978033025 6 29 4 0.00035790 6 -705.032565715 1 -705.008695625 2 -704.985070604 3 -704.982265081 4 -704.979392233 5 -704.978033066 6 30 4 0.00034475 6 -705.032565715 1 -705.008695625 2 -704.985070604 3 -704.982265082 4 -704.979392233 5 -704.978033108 6 31 3 0.00013357 6 -705.032565715 1 -705.008695625 2 -704.985070604 3 -704.982265082 4 -704.979392233 5 -704.978033120 6 32 2 0.00014252 6 -705.032565715 1 -705.008695625 2 -704.985070604 3 -704.982265082 4 -704.979392233 5 -704.978033125 6 33 1 0.00012436 6 -705.032565715 1 -705.008695625 2 -704.985070604 3 -704.982265082 4 -704.979392233 5 -704.978033128 6 34 1 0.00042032 6 -705.032565715 1 -705.008695625 2 -704.985070604 3 -704.982265082 4 -704.979392233 5 -704.978033137 6 35 1 0.00008399 6 -705.032565715 1 -705.008695625 2 -704.985070604 3 -704.982265082 4 -704.979392233 5 -704.978033145 6 36 1 0.00014322 6 -705.032565715 1 -705.008695625 2 -704.985070604 3 -704.982265082 4 -704.979392233 5 -704.978033150 6 37 1 0.00005221 6 -705.032565715 1 -705.008695625 2 -704.985070604 3 -704.982265082 4 -704.979392233 5 -704.978033152 6 38 1 0.00007591 6 -705.032565715 1 -705.008695625 2 -704.985070604 3 -704.982265082 4 -704.979392233 5 -704.978033155 6 39 1 0.00003096 6 -705.032565715 1 -705.008695625 2 -704.985070604 3 -704.982265082 4 -704.979392233 5 -704.978033156 6 40 1 0.00003762 6 -705.032565715 1 -705.008695625 2 -704.985070604 3 -704.982265082 4 -704.979392233 5 -704.978033156 6 41 1 0.00001557 6 -705.032565715 1 -705.008695625 2 -704.985070604 3 -704.982265082 4 -704.979392233 5 -704.978033156 6 42 1 0.00001041 6 -705.032565715 1 -705.008695625 2 -704.985070604 3 -704.982265082 4 -704.979392233 5 -704.978033156 6 43 1 0.00000765 6 -705.032565715 1 -705.008695625 2 -704.985070604 3 -704.982265082 4 -704.979392233 5 -704.978033156 6 SOLUTION FOUND WITH INDIRECT METHOD STATE # 1 ENERGY = -705.032565715 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 20 -0.058975 21111121000 28 0.968378 22111111000 259 -0.109839 20111111002 473 -0.066040 21111111010 2940 0.090534 20111111101 7322 -0.057307 20111111200 7367 0.094681 21111101200 STATE # 2 ENERGY = -705.008695625 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 186 0.210116 21111111001 191 -0.120836 21111111001 203 -0.052836 21111111001 248 -0.127538 22111101001 1945 0.080371 20111121100 2083 -0.208964 21111111100 2088 0.137512 21111111100 2100 0.231676 21111111100 2145 0.834229 22111101100 2148 -0.163232 22101111100 3041 -0.076007 20111101102 3357 -0.060083 20111111110 3853 -0.153808 21111101110 6296 0.122050 21111101110 6604 -0.061244 20111101120 STATE # 3 ENERGY = -704.985070604 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 16 -0.192069 21211111000 167 -0.064473 21121101001 176 0.221690 21111111001 177 -0.245732 21111111001 179 0.257867 21111111001 182 -0.315300 21111111001 186 0.086852 21111111001 191 -0.180900 21111111001 248 -0.115427 22111101001 251 0.129745 22101111001 2064 0.112076 21121101100 2073 -0.292554 21111111100 2074 0.322044 21111111100 2076 -0.321497 21111111100 2079 0.393507 21111111100 2083 -0.054645 21111111100 2088 0.203039 21111111100 2145 -0.154007 22111101100 2148 -0.134559 22101111100 3750 -0.093708 21111101110 3751 0.108665 21111101110 3753 -0.101324 21111101110 3756 0.124073 21111101110 3794 -0.055996 21111101110 STATE # 4 ENERGY = -704.982265082 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 17 -0.120619 21121111000 28 -0.070766 22111111000 166 -0.063657 21211101001 172 -0.281549 21112011001 175 -0.293697 21201111001 178 0.290245 21021111001 183 0.263357 21110211001 252 -0.068769 22011111001 535 0.152226 22111101010 2063 0.097200 21211101100 2069 0.356974 21112011100 2072 0.382477 21201111100 2075 -0.376611 21021111100 2080 -0.333812 21110211100 2149 0.098226 22011111100 3746 0.121967 21112001110 3749 0.143520 21201101110 3752 -0.135792 21021101110 3757 -0.114839 21110201110 STATE # 5 ENERGY = -704.979392233 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 20 -0.244839 21111121000 28 -0.076115 22111111000 172 0.056116 21112011001 175 0.053914 21201111001 183 -0.052413 21110211001 454 -0.057065 21121101010 473 -0.256848 21111111010 478 0.126674 21111111010 535 0.809488 22111101010 538 -0.120910 22101111010 1431 -0.079841 20111101012 1662 -0.066121 21111101020 2063 0.071122 21211101100 2069 -0.076388 21112011100 2072 -0.068543 21201111100 2075 0.058911 21021111100 2080 0.071230 21110211100 2985 -0.099587 21111101101 5617 -0.065645 20111101111 7367 0.303399 21111101200 7675 0.075633 20111101210 STATE # 6 ENERGY = -704.978033156 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 48 -0.054445 20111121001 167 0.076885 21121101001 176 -0.082218 21111111001 177 0.089325 21111111001 179 -0.108445 21111111001 182 0.131535 21111111001 186 0.223599 21111111001 191 -0.452373 21111111001 248 -0.459038 22111101001 251 0.069974 22101111001 2064 -0.059233 21121101100 2073 0.101065 21111111100 2074 -0.108527 21111111100 2076 0.145387 21111111100 2079 -0.176551 21111111100 2083 -0.097586 21111111100 2088 0.493586 21111111100 2100 -0.151007 21111111100 2145 -0.236039 22111101100 3041 0.053365 20111101102 3756 -0.060506 21111101110 3794 -0.171522 21111101110 3853 0.057781 21111101110 ...... END OF CI-MATRIX DIAGONALIZATION ...... ON NODE 0 STEP CPU TIME= 16.68 TOTAL CPU TIME= 50.0 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 50.1 SECONDS, CPU UTILIZATION IS 99.78% ------------------------------------- 2-PARTICLE DENSITY MATRIX CALCULATION ------------------------------------- 2 BODY DENSITY IS AN AVERAGE OF 1 STATE(S). STATE WEIGHT ENERGY 1 1.000000 -705.0325657154 4716198 -DM2- LOOPS WERE GENERATED 4716198 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 ...... ON NODE 0 STEP CPU TIME= 1.30 TOTAL CPU TIME= 51.3 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 51.4 SECONDS, CPU UTILIZATION IS 99.79% ---------------------------------- 2-PARTICLE DENSITY MATRIX LABELING ---------------------------------- 97718 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 ...... ON NODE 0 STEP CPU TIME= 0.00 TOTAL CPU TIME= 51.3 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 51.4 SECONDS, CPU UTILIZATION IS 99.77% -------------- -DM2- ORDERING -------------- 32278 WORDS NEEDED ( 200000000 AVAILABLE) TO ORDER DM2 IN MEMORY CHOOSING IN MEMORY ORDERING... 1 RECORDS OF LENGTH 15000 READ FROM FILE 16 1365 DM2 VALUES IN 1 RECORDS OF LENGTH 15000 WRITTEN TO FILE 15 ...... END OF -DM2- ORDERING ...... ON NODE 0 STEP CPU TIME= 0.00 TOTAL CPU TIME= 51.3 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 51.4 SECONDS, CPU UTILIZATION IS 99.77% -------------------------------- ----------------------------- MCHF NEWTON-RAPHSON OPTIMIZATION CODE WRITTEN BY MICHEL DUPUIS -------------------------------- ----------------------------- PARALLEL VERSION WRITTEN BY G. FLETCHER (ELORET) NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER GRAD= 2.324546E-09 FOR ORB. ROTATION I,J= 39 38 EXCEEDS TOLERANCE. GRAD= 4.505422E-09 FOR ORB. ROTATION I,J= 40 38 EXCEEDS TOLERANCE. GRAD= 1.895119E-09 FOR ORB. ROTATION I,J= 40 39 EXCEEDS TOLERANCE. GRAD= 9.789873E-09 FOR ORB. ROTATION I,J= 41 38 EXCEEDS TOLERANCE. GRAD= 1.619737E-08 FOR ORB. ROTATION I,J= 41 39 EXCEEDS TOLERANCE. GRAD= 3.193781E-09 FOR ORB. ROTATION I,J= 41 40 EXCEEDS TOLERANCE. GRAD= 7.818289E-09 FOR ORB. ROTATION I,J= 42 38 EXCEEDS TOLERANCE. GRAD= 1.449411E-08 FOR ORB. ROTATION I,J= 43 38 EXCEEDS TOLERANCE. GRAD= 7.367478E-09 FOR ORB. ROTATION I,J= 43 39 EXCEEDS TOLERANCE. GRAD= 3.171026E-08 FOR ORB. ROTATION I,J= 44 38 EXCEEDS TOLERANCE. GRAD= 3.385070E-08 FOR ORB. ROTATION I,J= 44 39 EXCEEDS TOLERANCE. GRAD= 2.300552E-09 FOR ORB. ROTATION I,J= 44 40 EXCEEDS TOLERANCE. GRAD= 1.243615E-09 FOR ORB. ROTATION I,J= 44 42 EXCEEDS TOLERANCE. GRAD= 8.415827E-09 FOR ORB. ROTATION I,J= 45 38 EXCEEDS TOLERANCE. GRAD= 4.152038E-09 FOR ORB. ROTATION I,J= 45 39 EXCEEDS TOLERANCE. GRAD= 1.023938E-09 FOR ORB. ROTATION I,J= 45 44 EXCEEDS TOLERANCE. GRAD= 3.636957E-08 FOR ORB. ROTATION I,J= 46 38 EXCEEDS TOLERANCE. GRAD= 4.229444E-09 FOR ORB. ROTATION I,J= 46 39 EXCEEDS TOLERANCE. GRAD= 2.334640E-08 FOR ORB. ROTATION I,J= 46 40 EXCEEDS TOLERANCE. GRAD= 1.513137E-09 FOR ORB. ROTATION I,J= 46 41 EXCEEDS TOLERANCE. GRAD= 3.648922E-09 FOR ORB. ROTATION I,J= 46 42 EXCEEDS TOLERANCE. GRAD= 2.066383E-08 FOR ORB. ROTATION I,J= 46 44 EXCEEDS TOLERANCE. GRAD= 4.406974E-09 FOR ORB. ROTATION I,J= 46 45 EXCEEDS TOLERANCE. GRAD= 2.840434E-08 FOR ORB. ROTATION I,J= 47 38 EXCEEDS TOLERANCE. GRAD= 6.577995E-09 FOR ORB. ROTATION I,J= 47 39 EXCEEDS TOLERANCE. GRAD= 1.613925E-08 FOR ORB. ROTATION I,J= 47 40 EXCEEDS TOLERANCE. GRAD= 2.650595E-08 FOR ORB. ROTATION I,J= 47 41 EXCEEDS TOLERANCE. GRAD= 9.169044E-09 FOR ORB. ROTATION I,J= 47 43 EXCEEDS TOLERANCE. GRAD= 1.415570E-08 FOR ORB. ROTATION I,J= 47 44 EXCEEDS TOLERANCE. GRAD= 2.605289E-09 FOR ORB. ROTATION I,J= 47 45 EXCEEDS TOLERANCE. GRAD= 5.934264E-09 FOR ORB. ROTATION I,J= 47 46 EXCEEDS TOLERANCE. GRAD= 1.208639E-08 FOR ORB. ROTATION I,J= 48 38 EXCEEDS TOLERANCE. GRAD= 3.686959E-08 FOR ORB. ROTATION I,J= 48 39 EXCEEDS TOLERANCE. GRAD= 5.786232E-08 FOR ORB. ROTATION I,J= 48 40 EXCEEDS TOLERANCE. GRAD= 9.878238E-09 FOR ORB. ROTATION I,J= 48 41 EXCEEDS TOLERANCE. GRAD= 7.544425E-09 FOR ORB. ROTATION I,J= 48 42 EXCEEDS TOLERANCE. GRAD= 9.115873E-09 FOR ORB. ROTATION I,J= 48 44 EXCEEDS TOLERANCE. GRAD= 3.171485E-08 FOR ORB. ROTATION I,J= 48 46 EXCEEDS TOLERANCE. GRAD= 7.061887E-09 FOR ORB. ROTATION I,J= 48 47 EXCEEDS TOLERANCE. NUMBER OF INDEPENDENT ORBITAL ROTATION PARAMETERS = 4433 ..... DONE SOLVING NEWTON-RAPHSON EQUATIONS ..... ON NODE 0 STEP CPU TIME= 41.72 TOTAL CPU TIME= 93.0 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 93.2 SECONDS, CPU UTILIZATION IS 99.87% DDI_DESTROY: [ 4] DDI_DESTROY: [ 3] DDI_DESTROY: [ 2] DDI_DESTROY: [ 1] ..... DONE WITH NTN-RPH ORBITAL ROTATIONS ..... ON NODE 0 STEP CPU TIME= 0.02 TOTAL CPU TIME= 93.1 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 93.2 SECONDS, CPU UTILIZATION IS 99.87% MAXIMUM MEMORY USED BY NTN-RPH CODE WAS 762628 WORDS. ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP 1 -705.032565715 -0.032565715 0.006777 53 48 3.833E-01 1 0.0000 2 -705.051297978 -0.018732263 0.007165 50 39 5.000E-01 1 0.0000 3 -705.070939811 -0.019641833 0.034977 133 19 1.375E-01 1 0.0000 4 -705.108677476 -0.037737665 0.065921 133 19 6.832E-02 1 0.0000 5 -705.130436850 -0.021759373 0.011420 133 19 5.000E-01 1 0.0098 6 -705.135437683 -0.005000833 0.011157 138 1 1.471E-01 1 0.0006 7 -705.140989913 -0.005552230 0.005842 44 33 8.001E-02 1 0.0006 8 -705.144992772 -0.004002859 0.005145 44 33 3.295E-02 1 0.0000 9 -705.146837704 -0.001844932 0.001921 47 33 8.601E-03 1 0.0000 10 -705.147054774 -0.000217070 0.000429 47 33 1.926E-03 1 0.0000 11 -705.147073294 -0.000018520 0.000129 102 47 9.380E-04 1 0.0000 12 -705.147078774 -0.000005480 0.000066 102 47 6.475E-04 1 0.0000 13 -705.147082263 -0.000003489 0.000038 102 47 4.861E-04 1 0.0000 14 -705.147084918 -0.000002655 0.000031 102 44 4.360E-04 1 0.0000 15 -705.147087247 -0.000002329 0.000027 102 44 1.247E-03 1 0.0000 16 -705.147092657 -0.000005410 0.000071 127 48 1.309E-02 1 0.0000 17 -705.147144906 -0.000052249 0.000252 127 48 5.000E-01 1 0.0000 18 -705.148997173 -0.001852268 0.040999 89 39 7.311E-02 1 0.0000 19 -705.157720116 -0.008722942 0.003565 108 39 7.446E-02 1 0.2000 20 -705.158445199 -0.000725083 0.003068 102 38 3.984E-01 1 0.0125 21 -705.160540008 -0.002094809 0.005518 136 38 2.610E-01 1 0.0000 22 -705.162542541 -0.002002533 0.003385 142 38 8.690E-02 1 0.0000 23 -705.163314826 -0.000772285 0.001275 102 38 3.722E-02 1 0.0000 24 -705.163725497 -0.000410672 0.000833 108 38 3.147E-02 1 0.0000 25 -705.164050110 -0.000324612 0.000560 108 38 2.294E-02 1 0.0000 26 -705.164271537 -0.000221427 0.000359 102 38 1.455E-02 1 0.0000 27 -705.164406219 -0.000134683 0.000240 102 46 8.487E-03 1 0.0000 28 -705.164484950 -0.000078731 0.000195 102 46 4.828E-03 1 0.0000 29 -705.164532046 -0.000047096 0.000181 68 38 2.809E-03 1 0.0000 30 -705.164562039 -0.000029993 0.000168 68 38 1.730E-03 1 0.0000 31 -705.164582678 -0.000020638 0.000155 68 38 1.141E-03 1 0.0000 32 -705.164597878 -0.000015200 0.000142 68 38 8.025E-04 1 0.0000 33 -705.164609627 -0.000011749 0.000134 140 38 5.929E-04 1 0.0000 34 -705.164618982 -0.000009355 0.000131 140 38 4.537E-04 1 0.0000 35 -705.164626557 -0.000007575 0.000126 140 38 3.551E-04 1 0.0000 36 -705.164632739 -0.000006182 0.000120 140 38 2.807E-04 1 0.0000 37 -705.164637791 -0.000005052 0.000113 140 38 2.216E-04 1 0.0000 38 -705.164641903 -0.000004113 0.000106 140 38 1.768E-04 1 0.0000 39 -705.164645263 -0.000003360 0.000100 140 38 1.419E-04 1 0.0000 40 -705.164648011 -0.000002748 0.000094 140 38 1.140E-04 1 0.0000 41 -705.164650256 -0.000002245 0.000088 140 38 9.141E-05 1 0.0000 42 -705.164652089 -0.000001832 0.000083 140 38 7.373E-05 1 0.0000 43 -705.164653589 -0.000001501 0.000078 140 38 5.967E-05 1 0.0000 44 -705.164654821 -0.000001232 0.000073 140 38 4.831E-05 1 0.0000 45 -705.164655834 -0.000001013 0.000068 140 38 3.949E-05 1 0.0000 46 -705.164656672 -0.000000838 0.000064 140 38 3.236E-05 1 0.0000 47 -705.164657366 -0.000000695 0.000060 140 38 2.661E-05 1 0.0000 48 -705.164657944 -0.000000578 0.000056 140 38 2.200E-05 1 0.0000 49 -705.164658428 -0.000000483 0.000053 140 38 1.827E-05 1 0.0000 50 -705.164658834 -0.000000406 0.000049 140 38 1.527E-05 1 0.0000 51 -705.164659176 -0.000000342 0.000046 140 38 1.272E-05 1 0.0000 52 -705.164659465 -0.000000289 0.000043 140 38 1.074E-05 1 0.0000 53 -705.164659710 -0.000000246 0.000040 140 38 8.682E-06 1 0.0000 54 -705.164659915 -0.000000204 0.000037 140 38 7.990E-06 1 0.0000 55 -705.164660096 -0.000000181 0.000035 140 38 6.500E-06 1 0.0000 56 -705.164660249 -0.000000153 0.000033 140 38 5.637E-06 1 0.0000 57 -705.164660381 -0.000000132 0.000030 140 38 4.793E-06 1 0.0000 58 -705.164660495 -0.000000114 0.000028 140 38 4.113E-06 1 0.0000 59 -705.164660593 -0.000000098 0.000027 140 38 3.530E-06 1 0.0000 60 -705.164660678 -0.000000085 0.000025 140 38 3.034E-06 1 0.0000 61 -705.164660751 -0.000000074 0.000023 140 38 2.683E-06 1 0.0000 62 -705.164660816 -0.000000064 0.000022 140 38 2.323E-06 1 0.0000 63 -705.164660872 -0.000000056 0.000020 140 38 1.925E-06 1 0.0000 64 -705.164660919 -0.000000047 0.000019 140 38 1.775E-06 1 0.0000 65 -705.164660962 -0.000000043 0.000018 140 38 1.504E-06 1 0.0000 66 -705.164660998 -0.000000036 0.000017 140 38 1.323E-06 1 0.0000 67 -705.164661030 -0.000000032 0.000015 140 38 1.136E-06 1 0.0000 68 -705.164661058 -0.000000028 0.000015 140 38 1.018E-06 1 0.0000 69 -705.164661083 -0.000000024 0.000014 140 38 8.553E-07 1 0.0000 70 -705.164661104 -0.000000021 0.000013 140 38 7.545E-07 1 0.0000 71 -705.164661122 -0.000000019 0.000012 140 38 6.518E-07 1 0.0000 72 -705.164661139 -0.000000016 0.000011 140 38 5.724E-07 1 0.0000 73 -705.164661153 -0.000000014 0.000010 140 38 5.055E-07 1 0.0000 74 -705.164661165 -0.000000013 0.000010 140 38 4.361E-07 1 0.0000 75 -705.164661176 -0.000000011 0.000009 140 38 3.831E-07 1 0.0000 76 -705.164661186 -0.000000010 0.000008 140 38 3.359E-07 1 0.0000 77 -705.164661194 -0.000000008 0.000008 140 38 2.863E-07 1 0.0000 78 -705.164661201 -0.000000007 0.000008 140 38 2.660E-07 1 0.0000 79 -705.164661208 -0.000000007 0.000007 140 38 2.296E-07 1 0.0000 80 -705.164661214 -0.000000006 0.000007 140 38 1.986E-07 1 0.0000 81 -705.164661219 -0.000000005 0.000006 140 38 1.749E-07 1 0.0000 82 -705.164661223 -0.000000004 0.000006 140 38 1.588E-07 1 0.0000 83 -705.164661227 -0.000000004 0.000005 140 38 1.389E-07 1 0.0000 84 -705.164661230 -0.000000003 0.000005 140 38 1.205E-07 1 0.0000 85 -705.164661233 -0.000000003 0.000005 140 38 1.046E-07 1 0.0000 86 -705.164661236 -0.000000003 0.000004 140 38 8.949E-08 1 0.0000 87 -705.164661238 -0.000000002 0.000004 140 38 8.366E-08 1 0.0000 88 -705.164661240 -0.000000002 0.000004 140 38 7.438E-08 1 0.0000 89 -705.164661242 -0.000000002 0.000004 140 38 6.255E-08 1 0.0000 90 -705.164661243 -0.000000002 0.000003 140 38 5.655E-08 1 0.0000 91 -705.164661245 -0.000000001 0.000003 140 38 4.725E-08 1 0.0000 92 -705.164661246 -0.000000001 0.000003 140 38 4.295E-08 1 0.0000 93 -705.164661247 -0.000000001 0.000003 140 38 3.791E-08 1 0.0000 94 -705.164661248 -0.000000001 0.000003 140 38 3.270E-08 1 0.0000 95 -705.164661248 -0.000000001 0.000002 140 38 2.818E-08 1 0.0000 96 -705.164661249 -0.000000001 0.000002 140 38 2.481E-08 1 0.0000 97 -705.164661250 -0.000000001 0.000002 140 38 2.135E-08 1 0.0000 98 -705.164661250 -0.000000001 0.000002 140 38 1.757E-08 1 0.0000 99 -705.164661251 0.000000000 0.000002 140 38 1.582E-08 1 0.0000 100 -705.164661251 0.000000000 0.000002 140 38 1.463E-08 1 0.0000 101 -705.164661251 0.000000000 0.000002 140 38 1.233E-08 1 0.0000 102 -705.164661252 0.000000000 0.000001 140 38 1.090E-08 1 0.0000 103 -705.164661252 0.000000000 0.000001 140 38 9.139E-09 1 0.0000 104 -705.164661252 0.000000000 0.000001 140 38 7.871E-09 1 0.0000 105 -705.164661252 0.000000000 0.000001 140 38 7.353E-09 1 0.0000 106 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0.000000000 0.000000 113 46 1.584E-10 1 0.0000 137 -705.164661254 0.000000000 0.000000 113 46 1.133E-10 1 0.0000 138 -705.164661254 0.000000000 0.000000 113 46 1.273E-10 1 0.0000 139 -705.164661254 0.000000000 0.000000 98 39 1.079E-10 1 0.0000 140 -705.164661254 0.000000000 0.000000 113 46 1.047E-10 1 0.0000 141 -705.164661254 0.000000000 0.000000 113 46 9.369E-11 1 0.0000 142 -705.164661254 0.000000000 0.000000 113 46 9.082E-11 1 0.0000 143 -705.164661254 0.000000000 0.000000 113 46 8.095E-11 1 0.0000 144 -705.164661254 0.000000000 0.000000 113 46 7.623E-11 1 0.0000 145 -705.164661254 0.000000000 0.000000 113 46 6.835E-11 1 0.0000 146 -705.164661254 0.000000000 0.000000 113 46 6.741E-11 1 0.0000 147 -705.164661254 0.000000000 0.000000 113 46 5.929E-11 1 0.0000 148 -705.164661254 0.000000000 0.000000 113 46 5.270E-11 1 0.0000 149 -705.164661254 0.000000000 0.000000 113 46 5.232E-11 1 0.0000 150 -705.164661254 0.000000000 0.000000 113 46 4.906E-11 1 0.0000 ---------------- ENERGY CONVERGED ---------------- FINAL MCSCF ENERGY IS -705.1646612541 AFTER 150 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 = -705.164661254 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 17 0.160791 21121111000 20 0.421770 21111121000 26 0.057819 12111121000 28 -0.339669 22111111000 332 0.069295 20121111010 335 0.178925 20111121010 454 0.149082 21121101010 473 0.467499 21111111010 476 -0.093181 21101121010 478 -0.182044 21111111010 490 0.088391 21111111010 495 -0.096224 02111121010 522 0.056538 12111111010 535 -0.303244 22111101010 538 0.071598 22101111010 1617 0.125467 20111111020 1622 0.120461 01111121020 1662 0.235761 21111101020 1665 -0.055261 21101111020 2063 -0.095253 21211101100 3337 -0.059878 20211101110 3749 -0.050897 21201101110 7322 0.069686 20111111200 7367 -0.256177 21111101200 7675 -0.175419 20111101210 STATE # 2 ENERGY = -705.140847769 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 16 -0.169340 21211111000 331 -0.074613 20211111010 453 -0.153993 21211101010 1945 -0.051946 20111121100 2064 0.191349 21121101100 2073 -0.255324 21111111100 2074 0.272683 21111111100 2076 -0.276818 21111111100 2079 0.338951 21111111100 2083 0.072269 21111111100 2088 0.104421 21111111100 2100 -0.130779 21111111100 2145 -0.164964 22111101100 3338 0.084616 20121101110 3347 -0.111887 20111111110 3348 0.119150 20111111110 3350 -0.121216 20111111110 3353 0.148447 20111111110 3357 0.084948 20111111110 3424 0.057997 01111121110 3750 -0.231596 21111101110 3751 0.292076 21111101110 3753 -0.258734 21111101110 3756 0.316722 21111101110 3773 0.054606 21101111110 3779 0.057563 21101111110 3794 -0.125593 21111101110 3997 -0.072657 22101101110 6251 -0.090440 20111111110 6296 -0.055473 21111101110 6604 0.080926 20111101120 6625 0.050828 01111111120 6630 0.060341 01111111120 STATE # 3 ENERGY = -705.139135656 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 17 0.091800 21121111000 20 -0.063752 21111121000 454 0.083296 21121101010 473 -0.062106 21111111010 2063 -0.115992 21211101100 2069 -0.320788 21112011100 2072 -0.329684 21201111100 2075 0.341436 21021111100 2080 0.301894 21110211100 2149 -0.056122 22011111100 3343 -0.140519 20112011110 3346 -0.148993 20201111110 3349 0.149489 20021111110 3354 0.132214 20110211110 3414 -0.054212 01112021110 3417 -0.056373 01201121110 3420 0.059257 01021121110 3425 0.051053 01110221110 3746 -0.291109 21112001110 3749 -0.324028 21201101110 3752 0.310040 21021101110 3757 0.273933 21110201110 3767 -0.068612 21102011110 3774 -0.078088 21011111110 3781 0.064588 21100211110 3998 -0.050189 22011101110 6620 -0.056613 01112011120 6623 -0.058914 01201111120 6626 0.060787 01021111120 6631 0.053294 01110211120 STATE # 4 ENERGY = -705.136127794 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 191 -0.058928 21111111001 1113 -0.053836 21111101011 1942 0.061690 20121111100 1945 0.103180 20111121100 2083 0.082586 21111111100 2088 0.546160 21111111100 2100 0.276753 21111111100 2137 0.061624 12111111100 2145 0.270122 22111101100 2148 -0.092985 22101111100 3357 -0.074598 20111111110 3362 0.281077 20111111110 3432 -0.093524 01111121110 3713 0.080223 11111111110 3794 -0.499050 21111101110 3797 0.119609 21101111110 3853 -0.110385 21111101110 3888 -0.055548 02111111110 6251 0.195368 20111111110 6296 0.138714 21111101110 6604 -0.162424 20111101120 6639 0.096477 01111111120 STATE # 5 ENERGY = -705.135215649 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1942 0.072544 20121111100 1945 0.132675 20111121100 2073 -0.088112 21111111100 2074 0.088146 21111111100 2076 -0.137582 21111111100 2079 0.167294 21111111100 2083 -0.235490 21111111100 2088 -0.296129 21111111100 2100 0.364315 21111111100 2143 0.062961 12111111100 2145 0.358735 22111101100 2148 -0.099772 22101111100 3338 -0.062437 20121101110 3348 0.055337 20111111110 3350 -0.063097 20111111110 3353 0.076737 20111111110 3357 -0.244875 20111111110 3362 -0.073114 20111111110 3432 0.061584 01111121110 3750 -0.080025 21111101110 3751 0.081525 21111101110 3753 -0.125132 21111101110 3756 0.152203 21111101110 3786 -0.060089 21101111110 3794 0.329745 21111101110 3797 -0.069531 21101111110 3853 -0.145287 21111101110 6251 0.255621 20111111110 6296 0.180622 21111101110 6299 -0.066054 21101111110 6301 -0.051423 02111111110 6564 -0.060511 00111121120 6604 -0.213227 20111101120 6639 -0.051151 01111111120 6756 0.064653 01111111120 STATE # 6 ENERGY = -705.064403074 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 18 -0.077979 21112111000 455 -0.070904 21112101010 2066 0.082380 21111201100 2068 0.427258 21121011100 2070 -0.412877 21210111100 2078 -0.206446 21012111100 2081 0.191054 21101211100 2146 -0.079379 22111011100 3342 0.187151 20121011110 3344 -0.181003 20210111110 3352 -0.090354 20012111110 3355 0.085399 20101211110 3413 0.072879 01121021110 3415 -0.068996 01210121110 3693 0.051807 11121011110 3695 -0.050998 11210111110 3745 0.388187 21121001110 3747 -0.374734 21210101110 3755 -0.187298 21012101110 3758 0.190985 21101201110 3764 0.098742 21111011110 3769 -0.088216 21200111110 3995 -0.070842 22111001110 6619 0.075343 01121011120 6621 -0.071751 01210111120 DENSITY MATRIX OVER ACTIVE MO-S 1 2 3 4 5 1 1.9142676 2 0.0913559 1.1380646 3 0.0002125 0.0001155 1.0144641 4 -0.0167996 0.1650662 0.0001338 1.0365009 5 -0.0004940 0.0000209 -0.0002982 0.0000319 0.9999172 6 -0.0149816 -0.0021659 -0.0000017 -0.0000045 0.0000079 7 -0.0739819 0.4397001 0.0003019 0.0717384 0.0000899 8 -0.0090920 0.0065307 0.0000047 0.0011398 0.0000057 9 0.0008044 0.0003370 -0.0480248 0.0004143 -0.0057027 10 -0.0167531 0.0262778 0.0000399 -0.1957160 -0.0000626 11 0.0059727 0.0018838 0.0008822 0.0068284 0.0006083 6 7 8 9 10 6 1.0002259 7 0.0009916 0.9589504 8 0.0000868 0.0007117 1.0000148 9 -0.0000573 -0.0001893 0.0000520 0.2414511 10 0.0009279 -0.6176282 -0.0095735 -0.0000353 0.6841275 11 -0.0004067 -0.0020684 0.0005306 -0.0248821 0.0000193 11 11 0.0120158 FORMING THE "STANDARD FOCK OPERATOR" IN DIRECT AO INTEGRAL MODE... 37 FILLED, 11 ACTIVE, AND 128 VIRTUAL ORBITALS WILL BE CANONICALIZED ---------------------- MCSCF NATURAL ORBITALS ---------------------- 1 2 3 4 5 -4.9687 -4.9687 -4.8149 -4.8149 -3.2764 1 O 1 S 0.000322 0.000016 0.000010 0.000341 0.000000 2 O 1 X 0.000607 -0.000572 -0.000002 -0.000051 0.000000 3 O 1 Y 0.000547 0.000630 -0.000001 -0.000051 0.000000 4 O 1 Z 0.000000 0.000000 0.000275 -0.000008 0.000118 5 O 1 S -0.003612 -0.000183 -0.000059 -0.002038 0.000000 6 O 1 X -0.000623 0.001577 -0.000034 -0.001154 0.000000 7 O 1 Y -0.000461 -0.001631 -0.000034 -0.001154 0.000000 8 O 1 Z 0.000000 0.000000 -0.001524 0.000044 0.001623 9 O 1 XX 0.000307 -0.000267 -0.000001 -0.000038 0.000000 10 O 1 YY 0.000279 0.000296 -0.000001 -0.000038 0.000000 11 O 1 ZZ 0.000090 0.000005 0.000000 -0.000010 0.000000 12 O 1 XY 0.000016 0.000001 0.000000 0.000017 0.000000 13 O 1 XZ 0.000000 0.000000 -0.000009 0.000000 -0.000001 14 O 1 YZ 0.000000 0.000000 -0.000009 0.000000 0.000000 15 O 1 XX 0.000586 -0.000467 -0.000005 -0.000158 0.000000 16 O 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133 NI 5 S 1.805696 134 NI 5 X 0.000000 135 NI 5 Y 0.000000 136 NI 5 Z 0.063097 137 NI 5 XX -0.402951 138 NI 5 YY -0.402951 139 NI 5 ZZ -0.083714 140 NI 5 XY -0.055621 141 NI 5 XZ 0.000012 142 NI 5 YZ 0.000012 143 NI 6 S -0.510727 144 NI 6 X 0.000006 145 NI 6 Y 0.000006 146 NI 6 Z 0.028887 147 NI 6 XX -0.367853 148 NI 6 YY -0.367853 149 NI 6 ZZ -0.346477 150 NI 6 XY -0.001434 151 NI 6 XZ 0.000005 152 NI 6 YZ 0.000005 153 NI 6 XX -0.719724 154 NI 6 YY -0.719724 155 NI 6 ZZ -0.798855 156 NI 6 XY 0.004524 157 NI 6 XZ -0.000002 158 NI 6 YZ -0.000002 159 NI 6 S 1.696086 160 NI 6 X -0.000026 161 NI 6 Y -0.000026 162 NI 6 Z 0.415614 163 NI 6 S -0.323122 164 NI 6 X -0.000003 165 NI 6 Y -0.000003 166 NI 6 Z -0.135439 167 NI 6 S 1.805696 168 NI 6 X 0.000000 169 NI 6 Y 0.000000 170 NI 6 Z -0.063097 171 NI 6 XX -0.402951 172 NI 6 YY -0.402951 173 NI 6 ZZ -0.083714 174 NI 6 XY -0.055621 175 NI 6 XZ -0.000012 176 NI 6 YZ -0.000012 .....DONE WITH MCSCF ITERATIONS..... ON NODE 0 STEP CPU TIME= 20752.80 TOTAL CPU TIME= 20845.9 ( 347.4 MIN) TOTAL WALL CLOCK TIME= 20851.9 SECONDS, CPU UTILIZATION IS 99.97% ---------------------------------------------------------------- PROPERTY VALUES FOR THE MCSCF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -2454.7874301947 TWO ELECTRON ENERGY = 1154.5486258530 NUCLEAR REPULSION ENERGY = 595.0741430876 ------------------ TOTAL ENERGY = -705.1646612541 ELECTRON-ELECTRON POTENTIAL ENERGY = 1154.5486258530 NUCLEUS-ELECTRON POTENTIAL ENERGY = -2907.3154543178 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 595.0741430876 ------------------ TOTAL POTENTIAL ENERGY = -1157.6926853771 TOTAL KINETIC ENERGY = 452.5280241230 VIRIAL RATIO (V/T) = 2.5582784351 --------------------------------------- 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 -0.000723 -0.000625 -0.000187 -0.000220 0.000296 2 1.100599 0.900417 0.000222 0.001427 1.023850 3 0.898630 1.102385 0.000222 0.001427 0.972433 4 -0.000715 -0.000621 -0.000199 -0.000215 0.000313 5 0.001105 -0.000778 1.058128 0.940633 0.001554 6 0.001105 -0.000778 0.941814 1.056948 0.001554 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000132 -0.000879 -0.001365 -0.000536 -0.001542 2 0.973092 1.008793 0.990854 1.054863 0.947635 3 1.024509 0.988985 1.009850 0.946631 1.056681 4 0.000129 -0.000406 -0.000099 -0.001077 -0.002839 5 0.001069 0.001753 0.000380 0.000060 0.000033 6 0.001069 0.001753 0.000380 0.000060 0.000033 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000255 0.000242 -0.000045 0.000106 -0.000017 2 0.003166 0.003158 0.000147 0.000136 0.000605 3 0.003166 0.003158 0.000147 0.000136 0.000605 4 -0.000330 0.000351 0.000009 -0.000005 -0.000025 5 1.001275 0.992396 1.013581 0.986104 1.009669 6 0.992977 1.000695 0.986162 1.013523 0.989163 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000004 1.577598 0.271737 0.090667 -0.000923 2 0.000618 0.095731 0.068662 0.909995 0.945259 3 0.000618 0.095748 0.068663 0.909291 0.945151 4 -0.000004 0.248819 1.588608 0.068106 0.064744 5 0.989133 -0.008948 0.001165 0.010971 0.022885 6 1.009639 -0.008948 0.001165 0.010970 0.022885 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000204 0.000624 0.050042 -0.000058 0.161900 2 0.997720 0.993130 0.953500 0.987547 0.077052 3 0.992277 0.999113 0.954193 0.987109 0.077064 4 0.002778 0.000495 0.039897 -0.000121 0.099464 5 0.003510 0.003319 0.001184 0.012762 0.792264 6 0.003510 0.003319 0.001184 0.012762 0.792255 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000021 0.435861 0.271812 -0.000032 0.779352 2 0.024361 0.110758 0.036253 0.011165 0.099415 3 0.024356 0.110693 0.036252 0.011175 0.099398 4 0.000384 0.110140 0.129262 -0.000255 0.211316 5 0.975456 0.616275 0.763218 0.988965 0.405260 6 0.975464 0.616272 0.763203 0.988982 0.405259 31 32 33 34 35 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000288 0.000419 0.283823 0.951694 0.008262 2 0.013341 0.006198 0.027316 0.071606 0.139530 3 0.013349 0.006191 0.027317 0.071571 0.139393 4 -0.000077 0.041554 0.061707 0.051468 1.334160 5 0.986840 0.972830 0.799906 0.426827 0.189328 6 0.986835 0.972807 0.799931 0.426834 0.189328 36 37 38 39 40 2.000000 2.000000 1.926027 1.749997 1.017442 1 0.501020 -0.000585 1.438270 0.013895 0.000878 2 0.061865 0.089927 0.055099 0.349816 0.504373 3 0.061840 0.089917 0.055073 0.349493 0.504435 4 1.354861 1.525636 0.041160 0.011382 0.000770 5 0.010207 0.147552 0.168213 0.512705 0.003493 6 0.010207 0.147552 0.168212 0.512706 0.003493 41 42 43 44 45 1.000157 0.999960 0.999937 0.999738 0.983475 1 0.001557 0.014769 0.021370 0.004766 0.003273 2 0.086294 0.484975 0.390835 -0.000083 0.470636 3 0.086383 0.485619 0.390108 -0.000083 0.471126 4 0.001678 0.014438 0.023036 0.004251 0.003746 5 0.412123 0.000079 0.087295 0.495442 0.017347 6 0.412122 0.000079 0.087293 0.495445 0.017347 46 47 48 0.241115 0.072899 0.009252 1 0.009924 0.031412 0.001623 2 0.082406 0.004146 0.000837 3 0.082533 0.004143 0.000833 4 0.011798 0.002521 0.000002 5 0.027227 0.015337 0.002979 6 0.027227 0.015337 0.002979 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 1.34661 0.59719 2 O 1 X 1.22301 1.15122 3 O 1 Y 1.22303 1.15124 4 O 1 Z 0.96620 0.89061 5 O 1 S 0.39506 0.28154 6 O 1 X 0.55479 0.52430 7 O 1 Y 0.55479 0.52431 8 O 1 Z 0.50147 0.46254 9 O 1 XX 0.02380 0.21290 10 O 1 YY 0.02380 0.21290 11 O 1 ZZ 0.01936 0.20739 12 O 1 XY 0.00034 0.00031 13 O 1 XZ 0.00023 0.00020 14 O 1 YZ 0.00023 0.00020 15 O 1 XX 0.02962 0.07818 16 O 1 YY 0.02962 0.07818 17 O 1 ZZ 0.01939 0.06618 18 O 1 XY 0.00163 0.01381 19 O 1 XZ 0.00313 0.00890 20 O 1 YZ 0.00313 0.00890 21 NI 2 S 1.47751 0.71700 22 NI 2 X 1.62803 1.47878 23 NI 2 Y 1.62848 1.47935 24 NI 2 Z 1.61923 1.46831 25 NI 2 XX 0.46404 0.72373 26 NI 2 YY 0.46329 0.72293 27 NI 2 ZZ 0.45142 0.70380 28 NI 2 XY 1.33850 1.29108 29 NI 2 XZ 1.33115 1.28350 30 NI 2 YZ 1.33297 1.28531 31 NI 2 XX 0.21128 0.25923 32 NI 2 YY 0.21186 0.26004 33 NI 2 ZZ 0.22269 0.26895 34 NI 2 XY 0.57366 0.61116 35 NI 2 XZ 0.57920 0.61773 36 NI 2 YZ 0.57877 0.61737 37 NI 2 S 0.36696 0.16236 38 NI 2 X 0.13523 0.17921 39 NI 2 Y 0.14640 0.18266 40 NI 2 Z 0.11417 0.12172 41 NI 2 S 0.13887 0.22605 42 NI 2 X 0.00816 0.05821 43 NI 2 Y 0.01599 0.05920 44 NI 2 Z -0.01575 0.07476 45 NI 2 S 0.56509 0.37417 46 NI 2 X 0.38032 0.51662 47 NI 2 Y 0.37991 0.51668 48 NI 2 Z 0.38463 0.51858 49 NI 2 XX 0.02533 0.16314 50 NI 2 YY 0.02947 0.16527 51 NI 2 ZZ 0.07756 0.16584 52 NI 2 XY 0.09032 0.14800 53 NI 2 XZ 0.10291 0.13323 54 NI 2 YZ 0.10160 0.13473 55 NI 3 S 1.47751 0.71700 56 NI 3 X 1.62849 1.47936 57 NI 3 Y 1.62803 1.47878 58 NI 3 Z 1.61923 1.46832 59 NI 3 XX 0.46327 0.72290 60 NI 3 YY 0.46402 0.72370 61 NI 3 ZZ 0.45140 0.70380 62 NI 3 XY 1.33853 1.29111 63 NI 3 XZ 1.33298 1.28532 64 NI 3 YZ 1.33116 1.28351 65 NI 3 XX 0.21188 0.26006 66 NI 3 YY 0.21129 0.25925 67 NI 3 ZZ 0.22260 0.26888 68 NI 3 XY 0.57366 0.61117 69 NI 3 XZ 0.57877 0.61737 70 NI 3 YZ 0.57920 0.61773 71 NI 3 S 0.36706 0.16238 72 NI 3 X 0.14650 0.18273 73 NI 3 Y 0.13531 0.17927 74 NI 3 Z 0.11415 0.12171 75 NI 3 S 0.13880 0.22608 76 NI 3 X 0.01603 0.05924 77 NI 3 Y 0.00820 0.05825 78 NI 3 Z -0.01576 0.07476 79 NI 3 S 0.56509 0.37417 80 NI 3 X 0.37991 0.51668 81 NI 3 Y 0.38032 0.51662 82 NI 3 Z 0.38463 0.51858 83 NI 3 XX 0.02949 0.16532 84 NI 3 YY 0.02534 0.16318 85 NI 3 ZZ 0.07741 0.16574 86 NI 3 XY 0.09031 0.14800 87 NI 3 XZ 0.10159 0.13473 88 NI 3 YZ 0.10290 0.13323 89 O 4 S 1.33435 0.58929 90 O 4 X 1.17945 1.10968 91 O 4 Y 1.17943 1.10966 92 O 4 Z 1.08105 1.00809 93 O 4 S 0.39266 0.28260 94 O 4 X 0.55978 0.53353 95 O 4 Y 0.55977 0.53353 96 O 4 Z 0.59663 0.52209 97 O 4 XX 0.02343 0.20951 98 O 4 YY 0.02343 0.20951 99 O 4 ZZ 0.01970 0.20560 100 O 4 XY 0.00034 0.00033 101 O 4 XZ 0.00023 0.00023 102 O 4 YZ 0.00023 0.00023 103 O 4 XX 0.03142 0.07887 104 O 4 YY 0.03142 0.07887 105 O 4 ZZ 0.02143 0.06668 106 O 4 XY 0.00171 0.01333 107 O 4 XZ 0.00276 0.00855 108 O 4 YZ 0.00276 0.00855 109 NI 5 S 1.46274 0.70475 110 NI 5 X 1.59656 1.44787 111 NI 5 Y 1.59656 1.44787 112 NI 5 Z 1.59888 1.45120 113 NI 5 XX 0.81664 1.05596 114 NI 5 YY 0.81664 1.05596 115 NI 5 ZZ 0.82643 1.06715 116 NI 5 XY 1.22514 1.17916 117 NI 5 XZ 0.93286 0.89769 118 NI 5 YZ 0.93285 0.89768 119 NI 5 XX 0.42124 0.47757 120 NI 5 YY 0.42124 0.47757 121 NI 5 ZZ 0.41419 0.46973 122 NI 5 XY 0.61030 0.65130 123 NI 5 XZ 0.45605 0.48751 124 NI 5 YZ 0.45605 0.48750 125 NI 5 S 0.14426 0.10901 126 NI 5 X 0.03896 0.05990 127 NI 5 Y 0.03896 0.05990 128 NI 5 Z 0.02203 0.07440 129 NI 5 S 0.48255 0.19767 130 NI 5 X 0.01665 0.03824 131 NI 5 Y 0.01666 0.03824 132 NI 5 Z 0.01123 0.03187 133 NI 5 S 0.58567 0.37945 134 NI 5 X 0.40195 0.53456 135 NI 5 Y 0.40195 0.53456 136 NI 5 Z 0.40315 0.53010 137 NI 5 XX 0.10618 0.17358 138 NI 5 YY 0.10618 0.17358 139 NI 5 ZZ 0.10886 0.15940 140 NI 5 XY 0.15770 0.16399 141 NI 5 XZ 0.11641 0.13818 142 NI 5 YZ 0.11640 0.13818 143 NI 6 S 1.46274 0.70475 144 NI 6 X 1.59656 1.44787 145 NI 6 Y 1.59656 1.44787 146 NI 6 Z 1.59888 1.45120 147 NI 6 XX 0.81664 1.05596 148 NI 6 YY 0.81664 1.05596 149 NI 6 ZZ 0.82643 1.06715 150 NI 6 XY 1.22514 1.17916 151 NI 6 XZ 0.93286 0.89770 152 NI 6 YZ 0.93285 0.89768 153 NI 6 XX 0.42124 0.47757 154 NI 6 YY 0.42124 0.47757 155 NI 6 ZZ 0.41419 0.46973 156 NI 6 XY 0.61030 0.65130 157 NI 6 XZ 0.45606 0.48751 158 NI 6 YZ 0.45605 0.48750 159 NI 6 S 0.14426 0.10901 160 NI 6 X 0.03896 0.05990 161 NI 6 Y 0.03896 0.05990 162 NI 6 Z 0.02202 0.07440 163 NI 6 S 0.48255 0.19767 164 NI 6 X 0.01665 0.03824 165 NI 6 Y 0.01666 0.03824 166 NI 6 Z 0.01123 0.03187 167 NI 6 S 0.58567 0.37945 168 NI 6 X 0.40195 0.53456 169 NI 6 Y 0.40195 0.53456 170 NI 6 Z 0.40315 0.53010 171 NI 6 XX 0.10618 0.17358 172 NI 6 YY 0.10618 0.17358 173 NI 6 ZZ 0.10886 0.15940 174 NI 6 XY 0.15770 0.16399 175 NI 6 XZ 0.11641 0.13818 176 NI 6 YZ 0.11640 0.13818 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 6.6774869 2 0.1639303 16.8907230 3 0.1639291 -0.1868004 16.8909236 4 -0.0809028 0.1866985 0.1867089 6.7665594 5 -0.0026086 0.0523470 0.0522723 -0.0085347 17.6926031 6 -0.0026087 0.0523492 0.0522704 -0.0085347 0.0740353 6 6 17.6926023 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 6.919226 -0.919226 6.471012 -0.471012 2 NI 17.159248 0.840752 17.688739 0.311261 3 NI 17.159304 0.840696 17.688889 0.311111 4 O 7.041994 -1.041994 6.568740 -0.568740 5 NI 17.860114 0.139886 17.791310 0.208690 6 NI 17.860114 0.139886 17.791310 0.208690 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 1.809413 1.809413 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.022274 -0.026183 0.000007 0.034375 ...... END OF PROPERTY EVALUATION ...... ON NODE 0 STEP CPU TIME= 0.11 TOTAL CPU TIME= 20846.0 ( 347.4 MIN) TOTAL WALL CLOCK TIME= 20852.1 SECONDS, CPU UTILIZATION IS 99.97% 37481587 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Mon Mar 29 08:29:22 2010 ----- accounting info ----- Mon Mar 29 08:29:29 EDT 2010 Files used on the master node pople4700.psc.teragrid.org were: -rw-r--r-- 1 lpozhar ph8r6hp 641527 2010-03-29 08:29 .//Ni4O2-Octa-M7-PreD-MCSCF-10x11.dat -rw-r--r-- 1 lpozhar ph8r6hp 504814 2010-03-29 02:41 .//Ni4O2-Octa-M7-PreD-MCSCF-10x11.F05 -rw-r--r-- 1 lpozhar ph8r6hp 4024560 2010-03-29 08:29 .//Ni4O2-Octa-M7-PreD-MCSCF-10x11.F10 -rw-r--r-- 1 lpozhar ph8r6hp 346632 2010-03-29 02:41 .//Ni4O2-Octa-M7-PreD-MCSCF-10x11.F11 -rw-r--r-- 1 lpozhar ph8r6hp 346632 2010-03-29 02:41 .//Ni4O2-Octa-M7-PreD-MCSCF-10x11.F11.001 -rw-r--r-- 1 lpozhar ph8r6hp 346632 2010-03-29 02:41 .//Ni4O2-Octa-M7-PreD-MCSCF-10x11.F11.002 -rw-r--r-- 1 lpozhar ph8r6hp 346632 2010-03-29 02:41 .//Ni4O2-Octa-M7-PreD-MCSCF-10x11.F11.003 -rw-r--r-- 1 lpozhar ph8r6hp 406792 2010-03-29 08:28 .//Ni4O2-Octa-M7-PreD-MCSCF-10x11.F12 -rw-r--r-- 1 lpozhar ph8r6hp 406792 2010-03-29 08:28 .//Ni4O2-Octa-M7-PreD-MCSCF-10x11.F12.001 -rw-r--r-- 1 lpozhar ph8r6hp 406792 2010-03-29 08:28 .//Ni4O2-Octa-M7-PreD-MCSCF-10x11.F12.002 -rw-r--r-- 1 lpozhar ph8r6hp 406792 2010-03-29 08:28 .//Ni4O2-Octa-M7-PreD-MCSCF-10x11.F12.003 -rw-r--r-- 1 lpozhar ph8r6hp 400008 2010-03-29 08:28 .//Ni4O2-Octa-M7-PreD-MCSCF-10x11.F14 -rw-r--r-- 1 lpozhar ph8r6hp 400008 2010-03-29 08:28 .//Ni4O2-Octa-M7-PreD-MCSCF-10x11.F14.001 -rw-r--r-- 1 lpozhar ph8r6hp 400008 2010-03-29 08:28 .//Ni4O2-Octa-M7-PreD-MCSCF-10x11.F14.002 -rw-r--r-- 1 lpozhar ph8r6hp 400008 2010-03-29 08:28 .//Ni4O2-Octa-M7-PreD-MCSCF-10x11.F14.003 -rw-r--r-- 1 lpozhar ph8r6hp 189432 2010-03-29 08:29 .//Ni4O2-Octa-M7-PreD-MCSCF-10x11.F15 -rw-r--r-- 1 lpozhar ph8r6hp 189432 2010-03-29 08:29 .//Ni4O2-Octa-M7-PreD-MCSCF-10x11.F15.001 -rw-r--r-- 1 lpozhar ph8r6hp 189432 2010-03-29 08:29 .//Ni4O2-Octa-M7-PreD-MCSCF-10x11.F15.002 -rw-r--r-- 1 lpozhar ph8r6hp 189432 2010-03-29 08:29 .//Ni4O2-Octa-M7-PreD-MCSCF-10x11.F15.003 -rw-r--r-- 1 lpozhar ph8r6hp 189432 2010-03-29 08:29 .//Ni4O2-Octa-M7-PreD-MCSCF-10x11.F16 -rw-r--r-- 1 lpozhar ph8r6hp 189432 2010-03-29 08:29 .//Ni4O2-Octa-M7-PreD-MCSCF-10x11.F16.001 -rw-r--r-- 1 lpozhar ph8r6hp 189432 2010-03-29 08:29 .//Ni4O2-Octa-M7-PreD-MCSCF-10x11.F16.002 -rw-r--r-- 1 lpozhar ph8r6hp 189432 2010-03-29 08:29 .//Ni4O2-Octa-M7-PreD-MCSCF-10x11.F16.003 -rw-r--r-- 1 lpozhar ph8r6hp 504814 2010-03-29 02:41 .//Ni4O2-Octa-M7-PreD-MCSCF-10x11.inp -rw-r--r-- 1 lpozhar ph8r6hp 658104 2010-03-29 08:29 .//Ni4O2-Octa-M7-PreD-MCSCF-10x11.out 83262.012u 141.184s 5:47:41.67 399.7% 0+0k 0+0io 5pf+0w