****************************************************** * GAMESS VERSION = 27 JUN 2005 (R2) * * 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) * ******************* PC-UNIX 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, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB. ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI UNIVERSITY OF SOUTHERN DENMARK: 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, 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 EXECUTION OF GAMESS BEGUN Tue Dec 13 00:22:00 2005 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL SCFTYP=MCSCF RUNTYP=ENERGY MULT=1 MPLEVL=2 $END INPUT CARD> $SYSTEM MEMORY=10000000 TIMLIM=2000 $END INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=0 $END INPUT CARD> $GUESS GUESS=MOREAD NORB=102 NORDER=1 INPUT CARD> IORDER(17)=18,19,17,20,21,22,23,30,24,25,26,27,28,29 $END INPUT CARD> $MCSCF CISTEP=GUGA $END INPUT CARD> $DRT GROUP=D2H NMCC=18 NDOC=3 NVAL=3 ISTSYM=7 FORS=.T. $END INPUT CARD> $MRMP MRPT=MCQDPT $END INPUT CARD> $MCQDPT NMOFZC=6 NMODOC=12 NMOACT=6 NSTATE=1 ISTSYM=7 $END INPUT CARD> $DATA INPUT CARD>MRMP2/6-31G** INPUT CARD>DNH 2 INPUT CARD> INPUT CARD>C 6 0.000000 1.395000 0.000000 INPUT CARD>C 6 1.208105 0.697500 0.000000 INPUT CARD>H 1 0.000000 2.480000 0.000000 INPUT CARD>H 1 2.147743 1.240000 0.000000 INPUT CARD> $END INPUT CARD>--- CLOSED SHELL ORBITALS --- GENERATED AT Wed Feb 16 17:50:12 2005 INPUT CARD>MRMP2/6-31G** INPUT CARD>E(RHF)= -230.7022654347, E(NUC)= 203.4434493891, 9 ITERS INPUT CARD> $VEC INPUT CARD> 1 1 4.06241949E-01 1.10543898E-02 0.00000000E+00-3.83274075E-05 0.00000000E+00 INPUT CARD> 1 2-2.19139931E-03 0.00000000E+00 3.24350577E-04 0.00000000E+00-9.49691266E-04 INPUT CARD> 1 3-8.99711097E-04-1.08339381E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 INPUT CARD> 1 4 4.06241949E-01 1.10543898E-02 0.00000000E+00 3.83274075E-05 0.00000000E+00 INPUT CARD> 1 5-2.19139931E-03 0.00000000E+00-3.24350577E-04 0.00000000E+00-9.49691266E-04 INPUT CARD> 1 6-8.99711097E-04-1.08339381E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 INPUT CARD> 1 7 4.06274274E-01 1.10552936E-02-3.31807021E-05-1.91613674E-05 0.00000000E+00 INPUT CARD> 1 8-2.19194280E-03 2.80796143E-04 1.62163040E-04 0.00000000E+00-9.12250156E-04 INPUT CARD> 1 9-9.37239337E-04-1.08346794E-03 2.49793721E-05 0.00000000E+00 0.00000000E+00 INPUT CARD> 1 10 4.06274274E-01 1.10552936E-02 3.31807021E-05-1.91613674E-05 0.00000000E+00 INPUT CARD> 1 11-2.19194280E-03-2.80796143E-04 1.62163040E-04 0.00000000E+00-9.12250156E-04 INPUT CARD> 1 12-9.37239337E-04-1.08346794E-03-2.49793721E-05 0.00000000E+00 0.00000000E+00 INPUT CARD> 1 13 4.06274274E-01 1.10552936E-02-3.31807021E-05 1.91613674E-05 0.00000000E+00 INPUT CARD> 1 14-2.19194280E-03 2.80796143E-04-1.62163040E-04 0.00000000E+00-9.12250156E-04 INPUT CARD> 1 15-9.37239337E-04-1.08346794E-03-2.49793721E-05 0.00000000E+00 0.00000000E+00 INPUT CARD> 1 16 4.06274274E-01 1.10552936E-02 3.31807021E-05 1.91613674E-05 0.00000000E+00 INPUT CARD> 1 17-2.19194280E-03-2.80796143E-04-1.62163040E-04 0.00000000E+00-9.12250156E-04 INPUT CARD> 1 18-9.37239337E-04-1.08346794E-03 2.49793721E-05 0.00000000E+00 0.00000000E+00 INPUT CARD> 1 19-1.07204520E-04 8.30703931E-04-1.07204520E-04 8.30703931E-04-1.07209145E-04 INPUT CARD> 1 20 8.30751327E-04-1.07209145E-04 8.30751327E-04-1.07209145E-04 8.30751327E-04 INPUT CARD> 1 21-1.07209145E-04 8.30751327E-04 INPUT CARD> 2 1 0.00000000E+00 0.00000000E+00 1.38506064E-04 0.00000000E+00 0.00000000E+00 INPUT CARD> 2 2 0.00000000E+00-1.22593724E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 INPUT CARD> 2 3 0.00000000E+00 0.00000000E+00 3.17321974E-05 0.00000000E+00 0.00000000E+00 INPUT CARD> 2 4 0.00000000E+00 0.00000000E+00 1.38506064E-04 0.00000000E+00 0.00000000E+00 INPUT CARD> 2 5 0.00000000E+00-1.22593724E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 INPUT CARD> 2 6 0.00000000E+00 0.00000000E+00-3.17321974E-05 0.00000000E+00 0.00000000E+00 INPUT CARD> 2 7 4.97703047E-01 1.38300417E-02 9.87957588E-05-2.29267312E-05 0.00000000E+00 ..... DONE SETTING UP THE RUN ..... 10000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=POPLE NDFUNC= 1 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- MRMP2/6-31G** THE POINT GROUP OF THE MOLECULE IS DNH THE ORDER OF THE PRINCIPAL AXIS IS 2 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 0.0000000000 -2.6361677529 0.0000000000 C 6.0 0.0000000000 2.6361677529 0.0000000000 C 6.0 -2.2829874144 -1.3180838764 0.0000000000 C 6.0 2.2829874144 -1.3180838764 0.0000000000 C 6.0 -2.2829874144 1.3180838764 0.0000000000 C 6.0 2.2829874144 1.3180838764 0.0000000000 H 1.0 0.0000000000 -4.6865204496 0.0000000000 H 1.0 0.0000000000 4.6865204496 0.0000000000 H 1.0 -4.0586457620 -2.3432602248 0.0000000000 H 1.0 4.0586457620 -2.3432602248 0.0000000000 H 1.0 -4.0586457620 2.3432602248 0.0000000000 H 1.0 4.0586457620 2.3432602248 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.7900000 * 1.3949996 * 1.3949996 * 2 C 2.7900000 * 0.0000000 2.4162107 * 2.4162107 * 3 C 1.3949996 * 2.4162107 * 0.0000000 2.4162100 * 4 C 1.3949996 * 2.4162107 * 2.4162100 * 0.0000000 5 C 2.4162107 * 1.3949996 * 1.3950000 * 2.7899992 * 6 C 2.4162107 * 1.3949996 * 2.7899992 * 1.3950000 * 7 H 1.0850000 * 3.8750000 2.1533286 * 2.1533286 * 8 H 3.8750000 1.0850000 * 3.3994152 3.3994152 9 H 2.1533288 * 3.3994154 1.0850004 * 3.3994150 10 H 2.1533288 * 3.3994154 3.3994150 1.0850004 * 11 H 3.3994154 2.1533288 * 2.1533290 * 3.8749996 12 H 3.3994154 2.1533288 * 3.8749996 2.1533290 * C C H H 1 C 2.4162107 * 2.4162107 * 1.0850000 * 3.8750000 2 C 1.3949996 * 1.3949996 * 3.8750000 1.0850000 * 3 C 1.3950000 * 2.7899992 * 2.1533286 * 3.3994152 4 C 2.7899992 * 1.3950000 * 2.1533286 * 3.3994152 5 C 0.0000000 2.4162100 * 3.3994152 2.1533286 * 6 C 2.4162100 * 0.0000000 3.3994152 2.1533286 * 7 H 3.3994152 3.3994152 0.0000000 4.9600000 8 H 2.1533286 * 2.1533286 * 4.9600000 0.0000000 9 H 2.1533290 * 3.8749996 2.4800000 * 4.2954860 10 H 3.8749996 2.1533290 * 2.4800000 * 4.2954860 11 H 1.0850004 * 3.3994150 4.2954860 2.4800000 * 12 H 3.3994150 1.0850004 * 4.2954860 2.4800000 * H H H H 1 C 2.1533288 * 2.1533288 * 3.3994154 3.3994154 2 C 3.3994154 3.3994154 2.1533288 * 2.1533288 * 3 C 1.0850004 * 3.3994150 2.1533290 * 3.8749996 4 C 3.3994150 1.0850004 * 3.8749996 2.1533290 * 5 C 2.1533290 * 3.8749996 1.0850004 * 3.3994150 6 C 3.8749996 2.1533290 * 3.3994150 1.0850004 * 7 H 2.4800000 * 2.4800000 * 4.2954860 4.2954860 8 H 4.2954860 4.2954860 2.4800000 * 2.4800000 * 9 H 0.0000000 4.2954860 2.4800000 * 4.9600000 10 H 4.2954860 0.0000000 4.9600000 2.4800000 * 11 H 2.4800000 * 4.9600000 0.0000000 4.2954860 12 H 4.9600000 2.4800000 * 4.2954860 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 COEFFICIENTS C 5 S 1 3047.5248800 0.001834737132 5 S 2 457.3695180 0.014037322813 5 S 3 103.9486850 0.068842622264 5 S 4 29.2101553 0.232184443216 5 S 5 9.2866630 0.467941348435 5 S 6 3.1639270 0.362311985337 6 L 7 7.8682723 -0.119332419775 0.068999066591 6 L 8 1.8812885 -0.160854151696 0.316423960957 6 L 9 0.5442493 1.143456437840 0.744308290898 7 L 10 0.1687145 1.000000000000 1.000000000000 8 D 11 0.8000000 1.000000000000 C 21 S 12 3047.5248800 0.001834737132 21 S 13 457.3695180 0.014037322813 21 S 14 103.9486850 0.068842622264 21 S 15 29.2101553 0.232184443216 21 S 16 9.2866630 0.467941348435 21 S 17 3.1639270 0.362311985337 22 L 18 7.8682723 -0.119332419775 0.068999066591 22 L 19 1.8812885 -0.160854151696 0.316423960957 22 L 20 0.5442493 1.143456437840 0.744308290898 23 L 21 0.1687145 1.000000000000 1.000000000000 24 D 22 0.8000000 1.000000000000 H 27 S 23 18.7311370 0.033494604338 27 S 24 2.8253944 0.234726953484 27 S 25 0.6401217 0.813757326146 28 S 26 0.1612778 1.000000000000 H 35 S 27 18.7311370 0.033494604338 35 S 28 2.8253944 0.234726953484 35 S 29 0.6401217 0.813757326146 36 S 30 0.1612778 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 36 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 102 NUMBER OF ELECTRONS = 42 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 21 NUMBER OF OCCUPIED ORBITALS (BETA ) = 21 TOTAL NUMBER OF ATOMS = 12 THE NUCLEAR REPULSION ENERGY IS 203.4434493891 $CONTRL OPTIONS --------------- SCFTYP=MCSCF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 2 CITYP =NONE CCTYP =NONE VBTYP =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 10000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 10000000 WORDS. TIMLIM= 2000.00 MINUTES, OR 1.39 DAYS. PARALL= F BALTYP= NXTVAL KDIAG= 0 COREFL= F ---------------- 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 =DUP ---------------------- MCSCF INPUT PARAMETERS ---------------------- CONVERGER SELECTION: FOCAS = F SOSCF = T FULLNR = F QUD = F JACOBI = F SECULAR EQUATION METHOD CISTEP = GUGA --- GENERAL INPUT OPTIONS: MAXIT = 60 MICIT = 5 ACURCY= 1.000E-06 DAMP = 0.000 CANONC= T ENGTOL= 1.000E-10 EKT = F NPUNCH= 2 NWORD = 0 --- INPUT FOR SOSCF CONVERGER: FORS = T NOFO = 1 ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ MULTIREFERENCE PERTURBATION THEORY CONTROL ------------------------------------------ MRPT=MCQDPT READ CONVERGED MCSCF VECTORS= F ---------------------------- MRMP/MCQDPT INPUT PARAMETERS ---------------------------- # OF ELECTRONS = 42 SPIN MULTIPLICITY = 1 SPATIAL STATE SYMMETRY = 7 # OF STATES = 1 (DIMENSION OF EFFECTIVE HAMILTONIAN) # OF FROZEN CORE ORBITALS = 6 # OF DOUBLY OCCUPIED ORBITALS = 12 # OF ACTIVE ORBITALS = 6 # OF EXTERNAL ORBITALS = 78 # OF FROZEN VIRTUAL ORBITALS = 0 IFORB IROT ISELCT LENGTH MAXCSF MAXERI 1 0 0 4096 2048 4096 MAXROW MDI MXBASE MXTRFR NSOLUT NSTCI NSTOP 200 50 50 80 1 1 100 GENZRO THRCON THRENE THRERI THRGEN THRWGT REFWGT 1.000D-12 1.000D-06-1.000D+00 1.000D-12 1.000D-08 1.000D-06 F NOSYM PARAIO DOORD0 DELSCR 0 T T F THE WEIGHTS OF THE CAS STATES IN THE DENSITY MATRIX AVERAGING ARE 1= 1.000000 ------------------------------------------ THE POINT GROUP IS DNH, NAXIS= 2, ORDER= 8 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE AG = 23 AU = 5 B3U = 16 B3G = 7 B1G = 16 B1U = 7 B2U = 23 B2G = 5 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.05 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ******************** 1 ELECTRON INTEGRALS ******************** TIME TO DO DIPOLE INTEGRALS= 0.02 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ------------- GUESS OPTIONS ------------- GUESS =MOREAD NORB = 102 NORDER= 1 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). 24 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS). 1=AG 2=B3U 3=B2U 4=B1G 5=AG 6=B2U 7=AG 8=B2U 9=B3U 10=B1G 11=AG 12=AG 13=B2U 14=B3U 15=B2U 16=B3U 17=AG 18=B1G 19=B1U 20=B3G 21=B2G 22=AU 23=B1U 24=B3G 25=AG 26=B3U 27=B2U 28=AG 29=B1G 30=B2U 31=B1G 32=AG 33=B2U 34=B3U 35=B3U 36=AG 37=B1U 38=B1G 39=B2U 40=AG 41=B3G 42=B2G 43=B2U 44=B3U 45=B1G 46=AG 47=AU 48=B1U 49=B3G 50=B1G 51=AG 52=B2U 53=B3U 54=B2U 55=B2U 56=B3U 57=AG 58=B1G 59=B1G 60=AG 61=B3U 62=B2U 63=B2U 64=B2G 65=B1U 66=B1G 67=AG 68=B1U 69=AU 70=B3G 71=B2G 72=AG 73=B3U 74=B2U 75=AG 76=B3U 77=B2U 78=AG 79=B1G 80=AU 81=B1U 82=B3U 83=B2U 84=B3G 85=B2G 86=B3G 87=B1G 88=AG 89=AU 90=B1G 91=AG 92=B2U 93=B3U 94=B2U 95=B1G 96=B2U 97=AG 98=B3U 99=B2U 100=AG 101=B1G 102=B2U ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91062 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 5250 INTEGRALS, T= 0.01 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 261 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 2282 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC =14130 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC =14130 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC =14130 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =14130 II,JST,KST,LST = 13 1 1 1 NREC = 1 INTLOC =14130 II,JST,KST,LST = 14 1 1 1 NREC = 1 INTLOC =14130 II,JST,KST,LST = 15 1 1 1 NREC = 1 INTLOC =14130 II,JST,KST,LST = 16 1 1 1 NREC = 1 INTLOC =14130 II,JST,KST,LST = 17 1 1 1 NREC = 1 INTLOC =14130 II,JST,KST,LST = 18 1 1 1 NREC = 1 INTLOC =14130 II,JST,KST,LST = 19 1 1 1 NREC = 1 INTLOC =14130 II,JST,KST,LST = 20 1 1 1 NREC = 1 INTLOC =14130 II,JST,KST,LST = 21 1 1 1 NREC = 1 INTLOC =14130 II,JST,KST,LST = 22 1 1 1 NREC = 2 INTLOC = 7410 II,JST,KST,LST = 23 1 1 1 NREC = 8 INTLOC = 3077 II,JST,KST,LST = 24 1 1 1 NREC = 22 INTLOC =10417 II,JST,KST,LST = 25 1 1 1 NREC = 72 INTLOC = 3566 II,JST,KST,LST = 26 1 1 1 NREC = 72 INTLOC = 3566 II,JST,KST,LST = 27 1 1 1 NREC = 72 INTLOC = 3566 II,JST,KST,LST = 28 1 1 1 NREC = 78 INTLOC = 4546 II,JST,KST,LST = 29 1 1 1 NREC = 85 INTLOC =13280 II,JST,KST,LST = 30 1 1 1 NREC = 85 INTLOC =13280 II,JST,KST,LST = 31 1 1 1 NREC = 85 INTLOC =13280 II,JST,KST,LST = 32 1 1 1 NREC = 85 INTLOC =13280 II,JST,KST,LST = 33 1 1 1 NREC = 85 INTLOC =13280 II,JST,KST,LST = 34 1 1 1 NREC = 85 INTLOC =13280 II,JST,KST,LST = 35 1 1 1 NREC = 85 INTLOC =13280 II,JST,KST,LST = 36 1 1 1 NREC = 100 INTLOC = 1467 SCHWARZ INEQUALITY TEST SKIPPED 7133 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1769315 118 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.47 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 90.63% ----------------- MCSCF CALCULATION ----------------- ----- NUCLEAR ENERGY ----- = 203.4434493891 ----------------------- ---------------------------- GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE ----------------------- ---------------------------- GROUP=D2H NPRT= 0 FORS= T INTACT= F FOCI= F MXNINT= 50000 SOCI= F MXNEME= 10000 IEXCIT= 0 -CORE- -INTERNAL- -EXTERNAL- NFZC= 0 NDOC= 3 NEXT= 0 NMCC= 18 NAOS= 0 NFZV= 0 NBOS= 0 NALP= 0 NVAL= 3 THE MAXIMUM ELECTRON EXCITATION WILL BE 6 SYMMETRIES FOR THE 18 CORE, 6 ACTIVE, 0 EXTERNAL MO-S ARE CORE= AG B3U B2U B1G AG B2U AG B2U B3U B1G AG AG B2U B3U B2U B3U AG B1G ACTIVE= B1U B3G B2G AU B1U B3G DOC DOC DOC VAL VAL VAL MOLECULAR CHARGE = 0 NUMBER OF ALPHA ELECTRONS = 21 NUMBER OF BETA ELECTRONS = 21 THE ELECTRONIC STATE IS 1-B2U THE DISTINCT ROW TABLE HAS 49 ROWS. THE WAVEFUNCTION CONTAINS 43 WALKS (CSF-S). TOTAL NUMBER OF INTEGRALS = 85 NUMBER OF INTEGRALS/GROUP = 85 NUMBER OF INTEGRAL GROUPS = 1 MAXIMUM RECORD SIZES ARE 200 FOR UNIT 11 43 FOR UNIT 12 30001 FOR UNIT 15 30001 FOR UNIT 16 ...... END OF -DRT- GENERATION ...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 103.13% OPENING FILE DAFL30 WITH 81 LOGICAL RECORDS OF 10404 WORDS WITH A MAXIMUM OF 486 PHYSICAL RECORDS OF 2048 WORDS ------------------------------ CASSCF INTEGRAL TRANSFORMATION ------------------------------ AO INTEGRALS WILL BE READ IN FROM DISK... ----- CHOOSING THREE STEPS TRANSFORMATION ----- NUMBER OF WORDS USED = 3411415 NUMBER OF WORDS AVAILABLE = 10000000 NUMBER OF PASSES = 1 ----- NUCLEAR REPULSION ENERGY = 203.44344939 ----- FROZEN CORE ENERGY = -427.76621407 ... SYMMETRY ... CPU = 0.01 ... (PQ|RS) -> (PQ|KL) ... CPU = 0.34 ... (PQ|KL) -> (IJ|KL) ... CPU = 0.01 NUMBER OF (PQ|KL) INTEGRALS WRITTEN 57748 NUMBER OF (IJ|KL) INTEGRALS WRITTEN 71 ..... END OF CAS INTEGRAL TRANSFORMATION ..... STEP CPU TIME = 0.36 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 106.25% ------------------------ GUGA-CI INTEGRAL SORTING ------------------------ 80181 WORDS NEEDED TO SORT 85 GUGA INTEGRALS IN MEMORY 10000000 WORDS ARE AVAILABLE CHOOSING IN-MEMORY SORTING... IN CORE ALGORITHM SORTED 8 NON-ZERO 1E- INTEGRALS IN CORE ALGORITHM SORTED 71 NON-ZERO 2E- INTEGRALS ...... END OF INTEGRAL SORTING ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 106.25% ------------------------- --------------------------------------- ENERGY MATRIX CALCULATION WRITTEN BY B.R.BROOKS,W.D.LAIDIG,P.SAXE ------------------------- --------------------------------------- COMPUTING THE HAMILTONIAN FOR THE 43 CSF-S... 1105 IS THE TOTAL NUMBER OF GENERATED LOOPS 1105 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM 0 WERE CREATED IMPLICITLY 1011 IS THE TOTAL NUMBER OF PROCESSED LOOPS 321 DIAGONAL LOOPS ARE STORED ON WORK15 IN 1 BUFFERS OF 10000 ELEMENTS. 690 OFF DIAGONAL LOOPS ARE STORED ON WORK16 IN 1 BUFFERS OF 10000 ELEMENTS. ...... END OF ENERGY MATRIX CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 107.29% ----------------------------------------- DAVIDSON METHOD CI-MATRIX DIAGONALIZATION WRITTEN BY STEVE ELBERT ----------------------------------------- NUMBER OF STATES REQUESTED = 1 MAX. NUMB. OF EXPAN. VEC = 30 MAX. NUMB. IMPROVED STATES = 1 MAX. NUMB. OF ITERATIONS = 50 CONVERGENCE CRITERION = 1.0E-06 CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY NUMBER OF WORDS AVAILABLE = 10000000 NUMBER OF WORDS USED = 32437 ENERGY MATRIX BUFFER SIZE = 10000 SOLUTION FOUND WITH DIRECT METHOD STATE # 1 ENERGY = -230.471908288 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 3 0.689493 221100 5 -0.053844 211101 8 -0.090091 112200 12 0.689491 212010 23 -0.127408 121110 33 0.090091 112020 ...... END OF CI-MATRIX DIAGONALIZATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 107.29% ------------------------------------- 2-PARTICLE DENSITY MATRIX CALCULATION ------------------------------------- 2 BODY DENSITY IS AN AVERAGE OF 1 STATE(S). STATE WEIGHT ENERGY 1 1.000000 -230.4719082879 1105 -DM2- LOOPS WERE GENERATED 1105 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 ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 107.29% ---------------------------------- 2-PARTICLE DENSITY MATRIX LABELING ---------------------------------- 96756 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 ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 108.33% -------------- -DM2- ORDERING -------------- 30253 WORDS NEEDED ( 10000000 AVAILABLE) TO ORDER DM2 IN MEMORY CHOOSING IN MEMORY ORDERING... 1 RECORDS OF LENGTH 15000 READ FROM FILE 16 71 DM2 VALUES IN 1 RECORDS OF LENGTH 15000 WRITTEN TO FILE 15 ...... END OF -DM2- ORDERING ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 108.33% -------------------------------------- APPROXIMATE SECOND-ORDER MCSCF PROGRAM -------------------------------------- PROGRAM WRITTEN BY G.CHABAN, A.MARQUEZ, AND M.DUPUIS NUMBER OF WORDS NEEDED = 204327 NUMBER AVAILABLE = 10000000 ----- GAMMA(IJKL)*(PQ|KL) PRODUCTS ----- CPU TIME = 0.010 ----- ORBITAL SYMMETRY ----- CPU TIME = 0.010 ----- FOCK OPERATORS CONSTRUCTION ----- CPU TIME = 0.070 ----- WARNING : CORE-ACTIVE GAP = 0.01510 MICIT = 1 ASYMM = 0.015519 ROTMAX = 0.018435 ----- EFFECTIVE FOCK + ROTATE ORBS ----- CPU TIME = 0.010 MICIT = 2 ASYMM = 0.010483 ROTMAX = 0.005357 MICIT = 3 ASYMM = 0.009410 ROTMAX = 0.009411 MICIT = 4 ASYMM = 0.008028 ROTMAX = 0.012606 MICIT = 5 ASYMM = 0.006683 ROTMAX = 0.015224 ..... DONE WITH CASSCF ORBITAL UPDATE ..... STEP CPU TIME = 0.17 TOTAL CPU TIME = 1.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 94.53% ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP 1 -230.471908288 -0.471908288 0.015519 68 23 1.843E-02 5 0.0000 ----------START APPROXIMATE SECOND ORDER MCSCF---------- 2 -230.473924983 -0.002016695 0.005790 65 19 3.007E-02 1 0.0000 3 -230.475041173 -0.001116189 0.001636 48 23 3.156E-03 1 0.0000 4 -230.475108764 -0.000067592 0.000665 35 14 1.786E-05 1 0.0000 5 -230.475110740 -0.000001975 0.000215 37 19 1.474E-06 1 0.0000 6 -230.475110891 -0.000000151 0.000036 37 19 3.299E-08 1 0.0000 7 -230.475110897 -0.000000006 0.000004 27 15 4.526E-10 1 0.0000 8 -230.475110897 0.000000000 0.000000 41 20 6.256E-12 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -230.4751108970 AFTER 8 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 = -230.475110897 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 3 0.688597 221100 5 -0.053837 211101 8 -0.091187 112200 12 0.688594 212010 23 -0.128958 121110 33 0.091187 112020 DENSITY MATRIX OVER ACTIVE MO-S 1 2 3 4 5 1 1.9515766 2 0.0000000 1.4920277 3 0.0000000 0.0000000 1.4920242 4 0.0000000 0.0000000 0.0000000 0.5240234 5 -0.0000001 0.0000000 0.0000000 0.0000000 0.5240198 6 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 6 6 0.0163283 FORMING THE "STANDARD FOCK OPERATOR" USING INTEGRALS FROM DISK... 18 FILLED, 6 ACTIVE, AND 78 VIRTUAL ORBITALS WILL BE CANONICALIZED ---------------------- MCSCF NATURAL ORBITALS ---------------------- 1 2 3 4 5 -11.2369 -11.2364 -11.2364 -11.2352 -11.2352 1 C 1 S 0.406250 0.000000 0.574689 0.000000 0.574989 2 C 1 S 0.011089 0.000000 0.016031 0.000000 0.016128 3 C 1 X 0.000000 0.000144 0.000000 0.000126 0.000000 4 C 1 Y 0.000000 0.000000 0.000157 0.000000 0.000271 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 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0.001780 24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 2 XX -0.000965 0.000000 0.001200 0.000000 -0.000614 26 C 2 YY -0.000907 0.000000 0.001247 0.000000 -0.000928 27 C 2 ZZ -0.001106 0.000000 0.001423 0.000000 -0.001323 28 C 2 XY 0.000000 -0.000042 0.000000 0.000149 0.000000 29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 3 S 0.406267 0.497703 0.287357 0.497948 -0.287483 32 C 3 S 0.011090 0.013883 0.008016 0.013967 -0.008064 33 C 3 X 0.000000 0.000154 0.000006 0.000172 -0.000172 34 C 3 Y 0.000000 0.000006 0.000147 0.000172 0.000027 35 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 3 S -0.002184 -0.004257 -0.002458 -0.008390 0.004844 37 C 3 X 0.000261 -0.000545 0.000361 -0.001036 0.001289 38 C 3 Y 0.000151 0.000361 -0.000962 -0.001289 -0.000452 39 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 3 XX -0.000921 -0.001054 -0.000645 -0.000791 0.000328 41 C 3 YY -0.000950 -0.001066 -0.000579 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0.000000 0.000000 0.000000 0.000000 60 C 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 61 C 5 S 0.406267 0.497703 -0.287357 -0.497948 -0.287483 62 C 5 S 0.011090 0.013883 -0.008016 -0.013967 -0.008064 63 C 5 X 0.000000 0.000154 -0.000006 -0.000172 -0.000172 64 C 5 Y 0.000000 -0.000006 0.000147 0.000172 -0.000027 65 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 66 C 5 S -0.002184 -0.004257 0.002458 0.008390 0.004844 67 C 5 X 0.000261 -0.000545 -0.000361 0.001036 0.001289 68 C 5 Y -0.000151 -0.000361 -0.000962 -0.001289 0.000452 69 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 70 C 5 XX -0.000921 -0.001054 0.000645 0.000791 0.000328 71 C 5 YY -0.000950 -0.001066 0.000579 0.000544 0.000443 72 C 5 ZZ -0.001106 -0.001233 0.000712 0.001146 0.000661 73 C 5 XY -0.000029 0.000031 0.000007 -0.000098 -0.000143 74 C 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 75 C 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 76 C 6 S 0.406267 -0.497703 -0.287357 0.497948 -0.287483 77 C 6 S 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-0.016539 -0.239886 38 C 3 Y -1.091991 -0.030106 -0.016539 0.120587 0.052056 39 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 3 XX 0.187361 -0.725578 -0.969386 -0.437456 0.682785 41 C 3 YY -0.399361 -0.687844 -0.860492 -0.619025 0.552589 42 C 3 ZZ 0.300166 -0.732557 -0.940759 -0.543148 0.523410 43 C 3 XY 0.586721 -0.037733 0.032233 -0.062870 -0.121148 44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 45 C 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 46 C 4 S 0.071323 -0.188625 0.241364 -0.139351 0.139942 47 C 4 S 0.050420 1.314390 -1.510105 0.871860 -0.832942 48 C 4 X 0.093993 -0.047673 -0.073321 -0.067791 -0.153881 49 C 4 Y -0.054267 0.027524 -0.067791 -0.151600 -0.106036 50 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 4 S -3.889805 0.356637 -0.690927 0.398906 -0.876330 52 C 4 X 1.891384 0.052146 0.101490 0.016539 0.239886 53 C 4 Y -1.091991 -0.030106 0.016539 0.120587 0.052056 54 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 55 C 4 XX 0.187361 -0.725578 0.969386 -0.437456 0.682785 56 C 4 YY -0.399361 -0.687844 0.860492 -0.619025 0.552589 57 C 4 ZZ 0.300166 -0.732557 0.940759 -0.543148 0.523410 58 C 4 XY -0.586721 0.037733 0.032233 0.062870 0.121148 59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 60 C 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 61 C 5 S -0.071323 -0.188625 -0.241364 0.139351 0.139942 62 C 5 S -0.050420 1.314390 1.510105 -0.871860 -0.832942 63 C 5 X 0.093993 0.047673 -0.073321 -0.067791 0.153881 64 C 5 Y -0.054267 -0.027524 -0.067791 -0.151600 0.106036 65 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 66 C 5 S 3.889805 0.356637 0.690927 -0.398906 -0.876330 67 C 5 X 1.891384 -0.052146 0.101490 0.016539 -0.239886 68 C 5 Y -1.091991 0.030106 0.016539 0.120587 -0.052056 69 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 70 C 5 XX -0.187361 -0.725578 -0.969386 0.437456 0.682785 71 C 5 YY 0.399361 -0.687844 -0.860492 0.619025 0.552589 72 C 5 ZZ -0.300166 -0.732557 -0.940759 0.543148 0.523410 73 C 5 XY 0.586721 0.037733 -0.032233 -0.062870 0.121148 74 C 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 75 C 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 76 C 6 S -0.071323 -0.188625 0.241364 0.139351 0.139942 77 C 6 S -0.050420 1.314390 -1.510105 -0.871860 -0.832942 78 C 6 X -0.093993 -0.047673 -0.073321 0.067791 -0.153881 79 C 6 Y -0.054267 -0.027524 0.067791 -0.151600 0.106036 80 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 81 C 6 S 3.889805 0.356637 -0.690927 -0.398906 -0.876330 82 C 6 X -1.891384 0.052146 0.101490 -0.016539 0.239886 83 C 6 Y -1.091991 0.030106 -0.016539 0.120587 -0.052056 84 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 85 C 6 XX -0.187361 -0.725578 0.969386 0.437456 0.682785 86 C 6 YY 0.399361 -0.687844 0.860492 0.619025 0.552589 87 C 6 ZZ -0.300166 -0.732557 0.940759 0.543148 0.523410 88 C 6 XY -0.586721 -0.037733 -0.032233 0.062870 -0.121148 89 C 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 90 C 6 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 91 H 7 S 0.266164 0.087189 0.000000 0.113411 0.091759 92 H 7 S 0.366938 -0.168800 0.000000 -0.171728 -0.162175 93 H 8 S -0.266164 0.087189 0.000000 -0.113411 0.091759 94 H 8 S -0.366938 -0.168800 0.000000 0.171728 -0.162175 95 H 9 S -0.266164 0.087189 0.098216 0.056705 -0.045879 96 H 9 S -0.366937 -0.168800 -0.148721 -0.085864 0.081088 97 H 10 S -0.266164 0.087189 -0.098216 0.056705 -0.045879 98 H 10 S -0.366937 -0.168800 0.148721 -0.085864 0.081088 99 H 11 S 0.266164 0.087189 0.098216 -0.056705 -0.045879 100 H 11 S 0.366937 -0.168800 -0.148721 0.085864 0.081088 101 H 12 S 0.266164 0.087189 -0.098216 -0.056705 -0.045879 102 H 12 S 0.366937 -0.168800 0.148721 0.085864 0.081088 101 102 4.7519 5.0929 B1G B2U 1 C 1 S 0.000000 -0.215133 2 C 1 S 0.000000 1.023227 3 C 1 X -0.194879 0.000000 4 C 1 Y 0.000000 -0.164816 5 C 1 Z 0.000000 0.000000 6 C 1 S 0.000000 3.543195 7 C 1 X 0.190554 0.000000 8 C 1 Y 0.000000 1.498327 9 C 1 Z 0.000000 0.000000 10 C 1 XX 0.000000 -1.128579 11 C 1 YY 0.000000 -0.804033 12 C 1 ZZ 0.000000 -0.736819 13 C 1 XY -0.145113 0.000000 14 C 1 XZ 0.000000 0.000000 15 C 1 YZ 0.000000 0.000000 16 C 2 S 0.000000 0.215133 17 C 2 S 0.000000 -1.023227 18 C 2 X 0.194879 0.000000 19 C 2 Y 0.000000 -0.164816 20 C 2 Z 0.000000 0.000000 21 C 2 S 0.000000 -3.543195 22 C 2 X -0.190554 0.000000 23 C 2 Y 0.000000 1.498327 24 C 2 Z 0.000000 0.000000 25 C 2 XX 0.000000 1.128579 26 C 2 YY 0.000000 0.804033 27 C 2 ZZ 0.000000 0.736819 28 C 2 XY -0.145113 0.000000 29 C 2 XZ 0.000000 0.000000 30 C 2 YZ 0.000000 0.000000 31 C 3 S -0.242386 0.215133 32 C 3 S 1.442699 -1.023228 33 C 3 X -0.071650 0.142735 34 C 3 Y -0.153880 0.082408 35 C 3 Z 0.000000 0.000000 36 C 3 S 1.517848 -3.543194 37 C 3 X 0.224942 -1.297588 38 C 3 Y 0.239886 -0.749162 39 C 3 Z 0.000000 0.000000 40 C 3 XX -0.964948 0.885169 41 C 3 YY -1.174783 1.047442 42 C 3 ZZ -0.906574 0.736819 43 C 3 XY 0.064721 -0.162273 44 C 3 XZ 0.000000 0.000000 45 C 3 YZ 0.000000 0.000000 46 C 4 S 0.242386 0.215133 47 C 4 S -1.442699 -1.023228 48 C 4 X -0.071650 -0.142735 49 C 4 Y 0.153880 0.082408 50 C 4 Z 0.000000 0.000000 51 C 4 S -1.517848 -3.543194 52 C 4 X 0.224942 1.297588 53 C 4 Y -0.239886 -0.749162 54 C 4 Z 0.000000 0.000000 55 C 4 XX 0.964948 0.885169 56 C 4 YY 1.174783 1.047442 57 C 4 ZZ 0.906574 0.736819 58 C 4 XY 0.064721 0.162273 59 C 4 XZ 0.000000 0.000000 60 C 4 YZ 0.000000 0.000000 61 C 5 S 0.242386 -0.215133 62 C 5 S -1.442699 1.023228 63 C 5 X 0.071650 -0.142735 64 C 5 Y -0.153880 0.082408 65 C 5 Z 0.000000 0.000000 66 C 5 S -1.517848 3.543194 67 C 5 X -0.224942 1.297588 68 C 5 Y 0.239886 -0.749162 69 C 5 Z 0.000000 0.000000 70 C 5 XX 0.964948 -0.885169 71 C 5 YY 1.174783 -1.047442 72 C 5 ZZ 0.906574 -0.736819 73 C 5 XY 0.064721 -0.162273 74 C 5 XZ 0.000000 0.000000 75 C 5 YZ 0.000000 0.000000 76 C 6 S -0.242386 -0.215133 77 C 6 S 1.442699 1.023228 78 C 6 X 0.071650 0.142735 79 C 6 Y 0.153880 0.082408 80 C 6 Z 0.000000 0.000000 81 C 6 S 1.517848 3.543194 82 C 6 X -0.224942 -1.297588 83 C 6 Y -0.239886 -0.749162 84 C 6 Z 0.000000 0.000000 85 C 6 XX -0.964948 -0.885169 86 C 6 YY -1.174783 -1.047442 87 C 6 ZZ -0.906574 -0.736819 88 C 6 XY 0.064721 0.162273 89 C 6 XZ 0.000000 0.000000 90 C 6 YZ 0.000000 0.000000 91 H 7 S 0.000000 0.088031 92 H 7 S 0.000000 0.136530 93 H 8 S 0.000000 -0.088031 94 H 8 S 0.000000 -0.136530 95 H 9 S 0.079465 -0.088031 96 H 9 S -0.140448 -0.136529 97 H 10 S -0.079465 -0.088031 98 H 10 S 0.140448 -0.136529 99 H 11 S -0.079465 0.088031 100 H 11 S 0.140448 0.136529 101 H 12 S 0.079465 0.088031 102 H 12 S -0.140448 0.136529 .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 3.39 TOTAL CPU TIME = 4.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.5 SECONDS, CPU UTILIZATION IS 102.68% ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -713.0455602533 TWO ELECTRON ENERGY = 279.1269999672 NUCLEAR REPULSION ENERGY = 203.4434493891 ------------------ TOTAL ENERGY = -230.4751108970 ELECTRON-ELECTRON POTENTIAL ENERGY = 279.1269999672 NUCLEUS-ELECTRON POTENTIAL ENERGY = -943.5872986547 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 203.4434493891 ------------------ TOTAL POTENTIAL ENERGY = -461.0168492984 TOTAL KINETIC ENERGY = 230.5417384014 VIRIAL RATIO (V/T) = 1.9997109959 --------------------------------------- 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 0.333231 0.000285 0.666256 0.000226 0.666386 2 0.333231 0.000285 0.666256 0.000226 0.666386 3 0.333259 0.499778 0.166792 0.499833 0.166753 4 0.333259 0.499778 0.166792 0.499833 0.166753 5 0.333259 0.499778 0.166792 0.499833 0.166753 6 0.333259 0.499778 0.166792 0.499833 0.166753 7 0.000083 0.000000 0.000107 0.000000 0.000072 8 0.000083 0.000000 0.000107 0.000000 0.000072 9 0.000083 0.000080 0.000027 0.000054 0.000018 10 0.000083 0.000080 0.000027 0.000054 0.000018 11 0.000083 0.000080 0.000027 0.000054 0.000018 12 0.000083 0.000080 0.000027 0.000054 0.000018 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.333370 0.322621 0.531952 0.086223 0.240862 2 0.333370 0.322621 0.531952 0.086223 0.240862 3 0.333341 0.322621 0.197655 0.420520 0.308290 4 0.333341 0.322621 0.197655 0.420520 0.308290 5 0.333341 0.322621 0.197655 0.420520 0.308290 6 0.333341 0.322621 0.197655 0.420520 0.308290 7 -0.000017 0.010712 0.048492 0.000000 0.000000 8 -0.000017 0.010712 0.048492 0.000000 0.000000 9 -0.000017 0.010712 0.012123 0.036369 0.071279 10 -0.000017 0.010712 0.012123 0.036369 0.071279 11 -0.000017 0.010712 0.012123 0.036369 0.071279 12 -0.000017 0.010712 0.012123 0.036369 0.071279 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.330766 0.231118 0.203837 0.333333 0.426764 2 0.330766 0.231118 0.203837 0.333333 0.426764 3 0.263338 0.231118 0.203836 0.333333 0.125865 4 0.263338 0.231118 0.203836 0.333333 0.125865 5 0.263338 0.231118 0.203836 0.333333 0.125865 6 0.263338 0.231118 0.203836 0.333333 0.125865 7 0.095039 0.102215 0.129497 0.000000 0.214336 8 0.095039 0.102215 0.129497 0.000000 0.214336 9 0.023760 0.102215 0.129496 0.000000 0.053584 10 0.023760 0.102215 0.129496 0.000000 0.053584 11 0.023760 0.102215 0.129496 0.000000 0.053584 12 0.023760 0.102215 0.129496 0.000000 0.053584 16 17 18 19 20 2.000000 2.000000 2.000000 1.951577 1.492028 1 0.025565 0.234031 0.240160 0.325263 0.491502 2 0.025565 0.234031 0.240160 0.325263 0.491502 3 0.326465 0.238628 0.235563 0.325263 0.127256 4 0.326465 0.238628 0.235563 0.325263 0.127256 5 0.326465 0.238628 0.235563 0.325263 0.127256 6 0.326465 0.238628 0.235563 0.325263 0.127256 7 0.000000 0.192476 0.000000 0.000000 0.000000 8 0.000000 0.192476 0.000000 0.000000 0.000000 9 0.160753 0.048119 0.144357 0.000000 0.000000 10 0.160753 0.048119 0.144357 0.000000 0.000000 11 0.160753 0.048119 0.144357 0.000000 0.000000 12 0.160753 0.048119 0.144357 0.000000 0.000000 21 22 23 24 1.492024 0.524023 0.524020 0.016328 1 0.005841 0.005132 0.169541 0.002721 2 0.005841 0.005132 0.169541 0.002721 3 0.370086 0.128440 0.046234 0.002721 4 0.370086 0.128440 0.046234 0.002721 5 0.370086 0.128440 0.046234 0.002721 6 0.370086 0.128440 0.046234 0.002721 7 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 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 C 1 S 1.99663 1.97985 2 C 1 S 0.67157 0.35309 3 C 1 X 0.74725 0.66201 4 C 1 Y 0.73112 0.65135 5 C 1 Z 0.50569 0.48012 6 C 1 S 0.49362 0.29860 7 C 1 X 0.16521 0.32418 8 C 1 Y 0.35207 0.40951 9 C 1 Z 0.48049 0.49341 10 C 1 XX 0.02078 0.18110 11 C 1 YY 0.03346 0.18157 12 C 1 ZZ -0.01893 0.10054 13 C 1 XY 0.01420 0.02397 14 C 1 XZ 0.01097 0.02156 15 C 1 YZ 0.00285 0.00491 16 C 2 S 1.99663 1.97985 17 C 2 S 0.67157 0.35309 18 C 2 X 0.74725 0.66201 19 C 2 Y 0.73112 0.65135 20 C 2 Z 0.50569 0.48012 21 C 2 S 0.49362 0.29860 22 C 2 X 0.16521 0.32418 23 C 2 Y 0.35207 0.40951 24 C 2 Z 0.48049 0.49341 25 C 2 XX 0.02078 0.18110 26 C 2 YY 0.03346 0.18157 27 C 2 ZZ -0.01893 0.10054 28 C 2 XY 0.01420 0.02397 29 C 2 XZ 0.01097 0.02156 30 C 2 YZ 0.00285 0.00491 31 C 3 S 1.99663 1.97988 32 C 3 S 0.67157 0.35349 33 C 3 X 0.73516 0.65283 34 C 3 Y 0.74322 0.66139 35 C 3 Z 0.50569 0.48012 36 C 3 S 0.49362 0.29869 37 C 3 X 0.30536 0.38791 38 C 3 Y 0.21192 0.34510 39 C 3 Z 0.48049 0.49341 40 C 3 XX 0.02906 0.17804 41 C 3 YY 0.02272 0.17886 42 C 3 ZZ -0.01893 0.10060 43 C 3 XY 0.01667 0.03221 44 C 3 XZ 0.00488 0.00907 45 C 3 YZ 0.00894 0.01740 46 C 4 S 1.99663 1.97988 47 C 4 S 0.67157 0.35349 48 C 4 X 0.73516 0.65283 49 C 4 Y 0.74322 0.66139 50 C 4 Z 0.50569 0.48012 51 C 4 S 0.49362 0.29869 52 C 4 X 0.30536 0.38791 53 C 4 Y 0.21192 0.34510 54 C 4 Z 0.48049 0.49341 55 C 4 XX 0.02906 0.17804 56 C 4 YY 0.02272 0.17886 57 C 4 ZZ -0.01893 0.10060 58 C 4 XY 0.01667 0.03221 59 C 4 XZ 0.00488 0.00907 60 C 4 YZ 0.00894 0.01740 61 C 5 S 1.99663 1.97988 62 C 5 S 0.67157 0.35349 63 C 5 X 0.73516 0.65283 64 C 5 Y 0.74322 0.66139 65 C 5 Z 0.50569 0.48012 66 C 5 S 0.49362 0.29869 67 C 5 X 0.30536 0.38791 68 C 5 Y 0.21192 0.34510 69 C 5 Z 0.48049 0.49341 70 C 5 XX 0.02906 0.17804 71 C 5 YY 0.02272 0.17886 72 C 5 ZZ -0.01893 0.10060 73 C 5 XY 0.01667 0.03221 74 C 5 XZ 0.00488 0.00907 75 C 5 YZ 0.00894 0.01740 76 C 6 S 1.99663 1.97988 77 C 6 S 0.67157 0.35349 78 C 6 X 0.73516 0.65283 79 C 6 Y 0.74322 0.66139 80 C 6 Z 0.50569 0.48012 81 C 6 S 0.49362 0.29869 82 C 6 X 0.30536 0.38791 83 C 6 Y 0.21192 0.34510 84 C 6 Z 0.48049 0.49341 85 C 6 XX 0.02906 0.17804 86 C 6 YY 0.02272 0.17886 87 C 6 ZZ -0.01893 0.10060 88 C 6 XY 0.01667 0.03221 89 C 6 XZ 0.00488 0.00907 90 C 6 YZ 0.00894 0.01740 91 H 7 S 0.52267 0.48876 92 H 7 S 0.27035 0.34496 93 H 8 S 0.52267 0.48876 94 H 8 S 0.27035 0.34496 95 H 9 S 0.52267 0.48650 96 H 9 S 0.27035 0.34475 97 H 10 S 0.52267 0.48650 98 H 10 S 0.27035 0.34475 99 H 11 S 0.52267 0.48650 100 H 11 S 0.27035 0.34475 101 H 12 S 0.52267 0.48650 102 H 12 S 0.27035 0.34475 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 5.0892753 2 -0.0068959 5.0892753 3 0.4589312 -0.0614959 5.0892769 4 0.4589312 -0.0614959 -0.0614961 5.0892769 5 -0.0614959 0.4589312 0.4589302 -0.0068958 5.0892769 6 -0.0614959 0.4589312 -0.0068958 0.4589302 -0.0614961 7 0.3847395 0.0001137 -0.0300679 -0.0300679 0.0025100 8 0.0001137 0.3847395 0.0025100 0.0025100 -0.0300679 9 -0.0300679 0.0025100 0.3847395 0.0025100 -0.0300679 10 -0.0300679 0.0025100 0.0025100 0.3847395 0.0001137 11 0.0025100 -0.0300679 -0.0300679 0.0001137 0.3847395 12 0.0025100 -0.0300679 0.0001137 -0.0300679 0.0025100 6 7 8 9 10 6 5.0892769 7 0.0025100 0.4668921 8 -0.0300679 0.0000089 0.4668921 9 0.0001137 -0.0017128 -0.0001003 0.4668922 10 -0.0300679 -0.0017128 -0.0001003 -0.0001003 0.4668922 11 0.0025100 -0.0001003 -0.0017128 -0.0017128 0.0000089 12 0.3847395 -0.0001003 -0.0017128 0.0000089 -0.0017128 11 12 11 0.4668922 12 -0.0001003 0.4668922 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.206987 -0.206987 6.165770 -0.165770 2 C 6.206987 -0.206987 6.165770 -0.165770 3 C 6.206988 -0.206988 6.169008 -0.169008 4 C 6.206988 -0.206988 6.169008 -0.169008 5 C 6.206988 -0.206988 6.169008 -0.169008 6 C 6.206988 -0.206988 6.169008 -0.169008 7 H 0.793012 0.206988 0.833719 0.166281 8 H 0.793012 0.206988 0.833719 0.166281 9 H 0.793012 0.206988 0.831247 0.168753 10 H 0.793012 0.206988 0.831247 0.168753 11 H 0.793012 0.206988 0.831247 0.168753 12 H 0.793012 0.206988 0.831247 0.168753 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 4.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.8 SECONDS, CPU UTILIZATION IS 96.25% ----------------- --------------------------- MC-QDPT2 (MR-MP2) PROGRAM WRITTEN BY H.NAKANO ----------------- --------------------------- PARALLELIZED BY H.UMEDA --------------------------- ---------------------------- MRMP/MCQDPT INPUT PARAMETERS ---------------------------- # OF ELECTRONS = 42 SPIN MULTIPLICITY = 1 SPATIAL STATE SYMMETRY = 7 # OF STATES = 1 (DIMENSION OF EFFECTIVE HAMILTONIAN) # OF FROZEN CORE ORBITALS = 6 # OF DOUBLY OCCUPIED ORBITALS = 12 # OF ACTIVE ORBITALS = 6 # OF EXTERNAL ORBITALS = 78 # OF FROZEN VIRTUAL ORBITALS = 0 IFORB IROT ISELCT LENGTH MAXCSF MAXERI 1 0 0 4096 2048 4096 MAXROW MDI MXBASE MXTRFR NSOLUT NSTCI NSTOP 200 50 50 80 1 1 100 GENZRO THRCON THRENE THRERI THRGEN THRWGT REFWGT 1.000D-12 1.000D-06-1.000D+00 1.000D-12 1.000D-08 1.000D-06 F NOSYM PARAIO DOORD0 DELSCR 0 T T F THE WEIGHTS OF THE CAS STATES IN THE DENSITY MATRIX AVERAGING ARE 1= 1.000000 THE SYMMETRY OF EACH ORBITAL IS 1= 1,AG 2= 8,B3U 3= 7,B2U 4= 2,B1G 5= 1,AG 6= 7,B2U 7= 1,AG 8= 7,B2U 9= 8,B3U 10= 2,B1G 11= 1,AG 12= 1,AG 13= 7,B2U 14= 8,B3U 15= 7,B2U 16= 8,B3U 17= 1,AG 18= 2,B1G 19= 6,B1U 20= 4,B3G 21= 3,B2G 22= 5,AU 23= 6,B1U 24= 4,B3G 25= 1,AG 26= 8,B3U 27= 7,B2U 28= 2,B1G 29= 1,AG 30= 7,B2U 31= 2,B1G 32= 1,AG 33= 7,B2U 34= 8,B3U 35= 8,B3U 36= 1,AG 37= 6,B1U 38= 7,B2U 39= 2,B1G 40= 1,AG 41= 4,B3G 42= 3,B2G 43= 7,B2U 44= 8,B3U 45= 2,B1G 46= 1,AG 47= 5,AU 48= 6,B1U 49= 4,B3G 50= 2,B1G 51= 1,AG 52= 8,B3U 53= 7,B2U 54= 7,B2U 55= 7,B2U 56= 8,B3U 57= 1,AG 58= 2,B1G 59= 2,B1G 60= 1,AG 61= 7,B2U 62= 8,B3U 63= 7,B2U 64= 3,B2G 65= 6,B1U 66= 2,B1G 67= 1,AG 68= 6,B1U 69= 5,AU 70= 4,B3G 71= 3,B2G 72= 1,AG 73= 8,B3U 74= 7,B2U 75= 1,AG 76= 8,B3U 77= 7,B2U 78= 1,AG 79= 2,B1G 80= 5,AU 81= 6,B1U 82= 8,B3U 83= 7,B2U 84= 4,B3G 85= 3,B2G 86= 4,B3G 87= 2,B1G 88= 1,AG 89= 5,AU 90= 2,B1G 91= 1,AG 92= 7,B2U 93= 8,B3U 94= 7,B2U 95= 2,B1G 96= 7,B2U 97= 1,AG 98= 8,B3U 99= 7,B2U 100= 1,AG 101= 2,B1G 102= 7,B2U THE CORRELATED ORBITALS RUN FROM 7 TO 24 THE ACTIVE ORBITALS RUN FROM 19 TO 24 THE RESULTS OF REARRANGING THE ORBITALS BY SYMMETRY TYPE ARE SYM. 1 2 3 4 5 6 7 8 ----------------------------------------------------------------------- FZC / 1- 2/ 3- 3/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 4- 5/ 6- 6/ DOC / 7- 10/ 11- 12/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 13- 15/ 16- 18/ ACT / 0- 0/ 0- 0/ 19- 19/ 20- 21/ 22- 22/ 23- 24/ 0- 0/ 0- 0/ EXT / 25- 41/ 42- 54/ 55- 58/ 59- 63/ 64- 67/ 68- 72/ 73- 90/ 91-102/ ----------------------------------------------------------------------- NUMBER OF SPACE ORBITAL PRODUCTS = 141 MAXIMUM NUMBER OF SPIN FUNCTIONS = 5 TOTAL NUMBER OF CSFS (ALL SYMMETRIES) = 175 EVALUATING ONE-PARTICLE COUPLING CONSTANTS FOR CAS-CI... CAS-CI COUPLING CONSTANTS TOOK 0.0 SECONDS. EVALUATING ONE-PARTICLE COUPLING CONSTANTS FOR PT... PT COUPLING CONSTANTS TOOK 0.0 SECONDS. TOTAL NUMBER OF SYMMETRY ADAPTED CSFS = 43 CPU TIME TO SET UP SYMMETRY, GENERATE CSFS, AND COUPLING CONSTANTS= 0.02 TRANSFORMING INTEGRALS OVER OCCUPIED, UNCANONICAL MCSCF ORBITALS. SORTING DUPLICATED AO INTEGRAL LIST AO INTEGRAL FILE 8 READ 3 TIMES, SORTING TIME= 0.56 MAXIMUM MEMDDI THAT CAN BE USED IN THE INTEGRAL TRANSFORMATION IS 2 MWORDS THE MEMDDI THAT WILL BE USED IN THE INTEGRAL TRANSFORMATION IS 0 MWORDS SMALLER AMOUNTS OF DDI MEMORY RUN WITH INCREASED I/O TIME FOR FIRST TWO INDEX TRANSFORM= 1.06 NO. DISK READS FOR SUB.MQORD2 = 1 TIME FOR LAST TWO INDEX TRANSFORM= 0.09 CPU TIME TO TRANSFORM INTEGRALS= 1.77 SOLVING FOR CAS-CI STATE FUNCTIONS. ########################## ### CAS-CI RESULTS ### ########################## CAS-CI STATES CONVERGED, COUPLING COEFFICIENT FILE 51 WAS READ 3 TIMES. STATE # 1 ENERGY = -230.475110897 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 23 -0.091187 2+02-0 29 -0.688594 2+002- 30 -0.091187 2+00-2 65 0.688597 +20-20 66 -0.064479 +20-+- 67 0.111681 +20+-- 84 0.053837 +-+-20 CPU TIME TO GENERATE REFERENCE CI STATES = 0.00 *** ONE PARTICLE DENSITY MATRIX OVER ACTIVE MO-S *** 1 2 3 4 5 1 1.492024E+00 2 0.000000E+00 1.492028E+00 3 0.000000E+00 1.319766E-07 1.632830E-02 4 0.000000E+00 0.000000E+00 0.000000E+00 5.240234E-01 5 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.951577E+00 6 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00-2.977625E-07 6 6 5.240198E-01 OVERLAP OF THE CANONICAL ORBITALS WITH PREVIOUS MO INDEX: 1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00 6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00 10 1.0000E+00 11 1.0000E+00 12 1.0000E+00 13 1.0000E+00 14 1.0000E+00 15 1.0000E+00 16 1.0000E+00 17 1.0000E+00 18 1.0000E+00 19 1.0000E+00 20 1.0000E+00 21 1.0000E+00 22 1.0000E+00 23 1.0000E+00 24 1.0000E+00 25 1.0000E+00 26 1.0000E+00 27 1.0000E+00 28 1.0000E+00 29 1.0000E+00 30 1.0000E+00 31 1.0000E+00 32 1.0000E+00 33 1.0000E+00 34 1.0000E+00 35 1.0000E+00 36 1.0000E+00 37 1.0000E+00 38 1.0000E+00 39 1.0000E+00 40 1.0000E+00 41 1.0000E+00 42 1.0000E+00 43 1.0000E+00 44 1.0000E+00 45 1.0000E+00 46 1.0000E+00 47 1.0000E+00 48 1.0000E+00 49 1.0000E+00 50 1.0000E+00 51 1.0000E+00 52 1.0000E+00 53 1.0000E+00 54 1.0000E+00 55 1.0000E+00 56 1.0000E+00 57 1.0000E+00 58 1.0000E+00 59 1.0000E+00 60 1.0000E+00 61 1.0000E+00 62 1.0000E+00 63 1.0000E+00 64 1.0000E+00 65 1.0000E+00 66 1.0000E+00 67 1.0000E+00 68 1.0000E+00 69 1.0000E+00 70 1.0000E+00 71 1.0000E+00 72 1.0000E+00 73 1.0000E+00 74 1.0000E+00 75 1.0000E+00 76 1.0000E+00 77 1.0000E+00 78 1.0000E+00 79 1.0000E+00 80 1.0000E+00 81 1.0000E+00 82 1.0000E+00 83 1.0000E+00 84 1.0000E+00 85 1.0000E+00 86 1.0000E+00 87 1.0000E+00 88 1.0000E+00 89 1.0000E+00 90 1.0000E+00 91 1.0000E+00 92 1.0000E+00 93 1.0000E+00 94 1.0000E+00 95 1.0000E+00 96 1.0000E+00 97 1.0000E+00 98 1.0000E+00 99 1.0000E+00 100 1.0000E+00 101 1.0000E+00 102 1.0000E+00 CPU TIME TO CANONICALIZE THE ORBITALS = 0.27 TRANSFORMING INTEGRALS OVER ALL CANONICAL MCSCF ORBITALS. MAXIMUM MEMDDI THAT CAN BE USED IN THE INTEGRAL TRANSFORMATION IS 12 MWORDS THE MEMDDI THAT WILL BE USED IN THE INTEGRAL TRANSFORMATION IS 0 MWORDS SMALLER AMOUNTS OF DDI MEMORY RUN WITH INCREASED I/O TIME FOR FIRST TWO INDEX TRANSFORM= 4.58 NO. DISK READS FOR SUB.MQORD2 = 2 TIME FOR LAST TWO INDEX TRANSFORM= 1.39 CPU TIME TO TRANSFORM INTEGRALS= 6.03 SOLVING FOR CAS-CI STATE FUNCTIONS IN CANONICAL ORBITAL BASIS ########################## ### CAS-CI RESULTS ### ########################## CAS-CI STATES CONVERGED, COUPLING COEFFICIENT FILE 51 WAS READ 3 TIMES. STATE # 1 ENERGY = -230.475110897 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 23 -0.091187 2+02-0 29 -0.688594 2+002- 30 -0.091187 2+00-2 65 0.688597 +20-20 66 -0.064479 +20-+- 67 0.111681 +20+-- 84 0.053837 +-+-20 CPU TIME TO GENERATE REFERENCE CI STATES = 0.01 *** ONE PARTICLE DENSITY MATRIX OVER CANONICAL ORBITALS *** 1 2 3 4 5 1 1.492024E+00 2 0.000000E+00 1.492028E+00 3 0.000000E+00 1.329782E-07 1.632830E-02 4 0.000000E+00 0.000000E+00 0.000000E+00 5.240234E-01 5 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.951577E+00 6 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00-2.979803E-07 6 6 5.240198E-01 *** ORBITAL ENERGIES OF THE CANONICAL ORBITALS *** DOUBLY OCCUPIED ORBITALS: -1.123692E+01 -1.123524E+01 -1.123524E+01 -1.123638E+01 -1.123467E+01 -1.123638E+01 -1.146804E+00 -8.208738E-01 -7.058299E-01 -4.915082E-01 -8.208738E-01 -4.915082E-01 -1.010102E+00 -6.395571E-01 -5.853154E-01 -1.010102E+00 -6.153043E-01 -5.853151E-01 ACTIVE ORBITALS: -2.763119E-01 -2.763125E-01 3.931626E-01 9.375986E-02 -4.718759E-01 9.376040E-02 VIRTUAL ORBITALS: 2.321415E-01 3.304361E-01 4.680520E-01 7.300947E-01 7.872306E-01 8.432791E-01 1.110415E+00 1.200670E+00 1.298586E+00 1.693237E+00 2.044543E+00 2.165892E+00 2.388972E+00 2.875395E+00 3.068913E+00 4.508695E+00 4.751879E+00 3.304360E-01 4.680518E-01 7.770413E-01 8.432788E-01 1.110414E+00 1.243896E+00 1.298586E+00 1.693237E+00 2.388972E+00 2.875394E+00 3.068913E+00 3.389280E+00 4.751879E+00 8.302825E-01 1.510058E+00 1.790404E+00 2.632583E+00 8.302824E-01 9.426973E-01 1.790404E+00 2.632583E+00 2.639976E+00 9.087923E-01 1.759235E+00 2.461449E+00 2.997064E+00 7.530215E-01 9.087923E-01 1.657714E+00 1.759235E+00 2.461449E+00 2.917126E-01 3.347909E-01 4.949852E-01 7.748732E-01 8.424875E-01 1.117208E+00 1.120392E+00 1.184532E+00 1.384075E+00 1.456904E+00 2.157187E+00 2.301422E+00 2.469210E+00 3.079100E+00 3.083659E+00 3.789212E+00 4.538935E+00 5.092882E+00 2.917126E-01 4.949853E-01 6.575827E-01 8.424876E-01 1.117208E+00 1.184532E+00 1.384076E+00 2.086896E+00 2.301422E+00 2.469210E+00 3.079100E+00 4.538935E+00 CPU TIME TO GENERATE ORBITAL ENERGIES = 0.12 DISCARDING NEGLIGIBLE GENERATORS STEP ONE: ORIGINAL SPACE PRODUCTS= 141 REDUCED TO 141 STEP TWO: NUMBER OF SPACE PRODUCTS= 141 REDUCED TO 35 CONDENSED LABELS MADE FOR 175 CSFS CPU TIME TO REDUCE GENERATORS TO MINIMUM = 0.00 FINISHING SETUP FOR MRMP/MCQDPT CALCULATION. THE FROZEN CORE ENERGY IS -294.4441807245 MAXIMUM MEMDDI THAT CAN BE USED IN THE PERTURBATION CALCULATION IS 2 MWORDS THE MEMDDI THAT WILL BE USED IN THE PERTURBATION CALCULATION IS 0 MWORDS SMALLER AMOUNTS OF DDI MEMORY RUN WITH INCREASED I/O PREPARING TRANSFORMED INTEGRALS FOR PT... TIME FOR FINISHING SETUPS = 0.05 EVALUATING PERTURBATION THEORY CORRECTIONS TO HAMILTONIAN ELEMENTS. TIME FOR 0-BODY FORMULAE = 0.04 TIME FOR 1-BODY FORMULAE = 0.02 TIME FOR 2-BODY FORMULAE = 0.04 TIME FOR 3-BODY FORMULAE = 0.03 TIME FOR 0-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS= 0.13 TIME FOR 1-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS= 0.02 TIME FOR 2-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS= 0.04 TIME FOR PERTURBATION TREATMENT = 0.34 SINGLE STATE MULTICONFIGURATIONAL PERTURBATION ENERGY (MRMP) ######################### ### MRMP2 RESULTS ### ######################### *** EFFECTIVE HAMILTONIAN (AT SECOND ORDER) *** 1 1 -2.312239E+02 *** ZEROTH ORDER ENERGIES *** STATE 0TH ORDER 1 -154.3166222939 *** DIAGONAL ELEMENTS OF EFFECTIVE HAMILTONIAN *** STATE 2ND ORDER 1 E(MRMP2)= -231.2238712871 *** MRMP2 ENERGY *** STATE 1ST ORDER 2ND ORDER 1 E(MCSCF)= -230.4751108970 E(MP2)= -231.2238712871 THE UNPERTURBED CAS-CI STATE(S) WERE PRINTED ABOVE THE PERTURBED STATE IS THE SAME AS THE UNPERTURBED STATE, SINCE THE EFFECTIVE HAMILTONIAN IS OF DIMENSION ONE. ...... END OF MC-QDPT2 (MR-MP2) CALCULATION ...... ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 8.61 TOTAL CPU TIME = 13.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.1 SECONDS, CPU UTILIZATION IS 100.84% 9999955 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Tue Dec 13 00:22:14 2005 DDI: 920 bytes (0.0 MB / 0 MWords) used by master data server.