****************************************************** * 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) * **************** LINUX-ITANIUM 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 Wed Nov 2 14:23:26 2005 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL SCFTYP=RHF CCTYP=EOM-CCSD RUNTYP=ENERGY MULT=1 INPUT CARD> INTTYP=RYSQUAD $END INPUT CARD> $SYSTEM MEMORY=100000000 TIMLIM=2000 $END INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $SCF DIIS=.T. SHIFT=.T. EXTRAP=.T. $END INPUT CARD> $EOMINP GROUP=D2H NSTATE(1)=1,0,1,0,0,2,0,2 $END INPUT CARD> $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 ..... DONE SETTING UP THE RUN ..... 100000000 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=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =EOM-CCSD 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=RYSQUAD GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 100000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 100000000 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 EXTRAPOLATION IN EFFECT LEVEL SHIFTING IN EFFECT DIIS IN EFFECT ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------- EQUATION OF MOTION INPUT FOR EXCITED STATES ------------------------------------------- OPTIONS FOR STATE SELECTION: GROUP =D2H NSTATE= 1, 0, 1, 0, 0, 2, 0, 2 IROOT = 1, 0 OPTIONS FOR THE EOM-CCSD: MEOM = 0 MAXEOM= 50 MICEOM= 80 CVGEOM= 1.0E-04 OPTIONS FOR PROPERTIES: CCPRP = F CCPRPE = F OPTIONS FOR INITIAL GUESSES: MINIT = 2 NOACT = 0 NUACT = 0 NO DOUBLE EXCITATIONS WILL BE INCLUDED IN THE INITIAL GUESS ------------------------------------------ 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 = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 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 HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 89640 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 21 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS). 7=?AG 8=?B2U 9=?B3U 10=?AG 11=?B1G 12=?AG 13=?B2U 14=B1U 15=?B3U 16=?B2U 17=?B3U 18=?B3G 19=?B2G 20=?AG 21=?B1G 22=AU 23=B1U 24=B3G 25=?B3U 26=?B2U 27=AG 28=AG 29=AG 30=AG 31=AG ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.11 TOTAL CPU TIME = 0.2 ( 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 16 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91062 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 5250 INTEGRALS, T= 0.03 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 = 1.58 TOTAL CPU TIME = 1.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 87.16% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 203.4434493891 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=T RSTRCT=F DIIS=T DEM=F SOSCF=F DENSITY MATRIX CONV= 1.00E-06 MEMORY REQUIRED FOR RHF STEP= 104921 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -230.1973112513 -230.1973112513 0.180684416 0.362869657 0.000000000 1.000000000 2 1 0 -230.6712341996 -0.4739229483 0.055306700 0.108489589 0.000000000 1.000000000 3 2 0 -230.6978128616 -0.0265786620 0.012736789 0.038627772 0.000000000 1.000000000 4 3 0 -230.7020399298 -0.0042270682 0.004739715 0.007088586 0.000000000 1.000000000 5 4 0 -230.7022647706 -0.0002248409 0.000249015 0.000299300 0.000000000 1.000000000 6 5 0 -230.7022654236 -0.0000006529 0.000045258 0.000052692 0.000000000 1.000000000 7 6 0 -230.7022654378 -0.0000000143 0.000004997 0.000004274 0.000000000 1.000000000 8 7 0 -230.7022654380 -0.0000000002 0.000000473 0.000000428 0.000000000 1.000000000 9 8 0 -230.7022654380 0.0000000000 0.000000046 0.000000051 0.000000000 1.000000000 RHF HAS CONVERGED, NOW COMPUTING THE EXACT FOCK MATRIX FOR USE DURING THE COUPLED CLUSTER CALCULATION THAT FOLLOWS. ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.2 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -230.7022654380 AFTER 9 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.2336 -11.2330 -11.2330 -11.2318 -11.2318 AG B3U B2U B1G AG 1 C 1 S 0.406255 0.000000 0.574692 0.000000 0.574995 2 C 1 S 0.011055 0.000000 0.015969 0.000000 0.016090 3 C 1 X 0.000000 0.000139 0.000000 0.000122 0.000000 4 C 1 Y -0.000038 0.000000 0.000086 0.000000 0.000201 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 1 S -0.002192 0.000000 -0.004960 0.000000 -0.009710 7 C 1 X 0.000000 -0.001226 0.000000 -0.001217 0.000000 8 C 1 Y 0.000324 0.000000 -0.000231 0.000000 -0.001657 9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 1 XX -0.000950 0.000000 -0.001189 0.000000 -0.000610 11 C 1 YY -0.000900 0.000000 -0.001241 0.000000 -0.000918 12 C 1 ZZ -0.001083 0.000000 -0.001406 0.000000 -0.001320 13 C 1 XY 0.000000 0.000032 0.000000 0.000140 0.000000 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 2 S 0.406255 0.000000 -0.574692 0.000000 0.574995 17 C 2 S 0.011055 0.000000 -0.015969 0.000000 0.016090 18 C 2 X 0.000000 0.000139 0.000000 -0.000122 0.000000 19 C 2 Y 0.000038 0.000000 0.000086 0.000000 -0.000201 20 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 2 S -0.002192 0.000000 0.004960 0.000000 -0.009710 22 C 2 X 0.000000 -0.001226 0.000000 0.001217 0.000000 23 C 2 Y -0.000324 0.000000 -0.000231 0.000000 0.001657 24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 2 XX -0.000950 0.000000 0.001189 0.000000 -0.000610 26 C 2 YY -0.000900 0.000000 0.001241 0.000000 -0.000918 27 C 2 ZZ -0.001083 0.000000 0.001406 0.000000 -0.001320 28 C 2 XY 0.000000 -0.000032 0.000000 0.000140 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 0.406268 0.497703 0.287355 0.497955 -0.287488 32 C 3 S 0.011055 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-0.190685 0.000000 23 C 2 Y 0.000000 1.499243 24 C 2 Z 0.000000 0.000000 25 C 2 XX 0.000000 1.127963 26 C 2 YY 0.000000 0.804380 27 C 2 ZZ 0.000000 0.737183 28 C 2 XY -0.145020 0.000000 29 C 2 XZ 0.000000 0.000000 30 C 2 YZ 0.000000 0.000000 31 C 3 S -0.242389 0.215181 32 C 3 S 1.442789 -1.023244 33 C 3 X -0.071604 0.142661 34 C 3 Y -0.153783 0.082365 35 C 3 Z 0.000000 0.000000 36 C 3 S 1.518006 -3.545357 37 C 3 X 0.224597 -1.298382 38 C 3 Y 0.239763 -0.749621 39 C 3 Z 0.000000 0.000000 40 C 3 XX -0.965046 0.885275 41 C 3 YY -1.174515 1.047067 42 C 3 ZZ -0.906761 0.737183 43 C 3 XY 0.064449 -0.161792 44 C 3 XZ 0.000000 0.000000 45 C 3 YZ 0.000000 0.000000 46 C 4 S 0.242389 0.215181 47 C 4 S -1.442789 -1.023244 48 C 4 X -0.071604 -0.142661 49 C 4 Y 0.153783 0.082365 50 C 4 Z 0.000000 0.000000 51 C 4 S -1.518006 -3.545357 52 C 4 X 0.224597 1.298382 53 C 4 Y -0.239763 -0.749621 54 C 4 Z 0.000000 0.000000 55 C 4 XX 0.965046 0.885275 56 C 4 YY 1.174515 1.047067 57 C 4 ZZ 0.906761 0.737183 58 C 4 XY 0.064449 0.161792 59 C 4 XZ 0.000000 0.000000 60 C 4 YZ 0.000000 0.000000 61 C 5 S 0.242389 -0.215181 62 C 5 S -1.442789 1.023244 63 C 5 X 0.071604 -0.142661 64 C 5 Y -0.153783 0.082365 65 C 5 Z 0.000000 0.000000 66 C 5 S -1.518006 3.545357 67 C 5 X -0.224597 1.298382 68 C 5 Y 0.239763 -0.749621 69 C 5 Z 0.000000 0.000000 70 C 5 XX 0.965046 -0.885275 71 C 5 YY 1.174515 -1.047067 72 C 5 ZZ 0.906761 -0.737183 73 C 5 XY 0.064449 -0.161792 74 C 5 XZ 0.000000 0.000000 75 C 5 YZ 0.000000 0.000000 76 C 6 S -0.242389 -0.215181 77 C 6 S 1.442789 1.023244 78 C 6 X 0.071604 0.142661 79 C 6 Y 0.153783 0.082365 80 C 6 Z 0.000000 0.000000 81 C 6 S 1.518006 3.545357 82 C 6 X -0.224597 -1.298382 83 C 6 Y -0.239763 -0.749621 84 C 6 Z 0.000000 0.000000 85 C 6 XX -0.965046 -0.885275 86 C 6 YY -1.174515 -1.047067 87 C 6 ZZ -0.906761 -0.737183 88 C 6 XY 0.064449 0.161792 89 C 6 XZ 0.000000 0.000000 90 C 6 YZ 0.000000 0.000000 91 H 7 S 0.000000 0.088145 92 H 7 S 0.000000 0.136579 93 H 8 S 0.000000 -0.088145 94 H 8 S 0.000000 -0.136579 95 H 9 S 0.079514 -0.088145 96 H 9 S -0.140697 -0.136579 97 H 10 S -0.079514 -0.088145 98 H 10 S 0.140697 -0.136579 99 H 11 S -0.079514 0.088145 100 H 11 S 0.140697 0.136579 101 H 12 S 0.079514 0.088145 102 H 12 S -0.140697 0.136579 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.54 TOTAL CPU TIME = 3.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.0 SECONDS, CPU UTILIZATION IS 65.61% --------------------------- COUPLED CLUSTER CALCULATION --------------------------- CCTYP =EOM-CCSD TOTAL NUMBER OF MOS = 102 NUMBER OF OCCUPIED MOS = 21 NUMBER OF FROZEN CORE MOS = 6 NUMBER OF FROZEN VIRTUAL MOS = 0 MAXIMUM CC ITERATIONS = 30 MAXIMUM DIIS ITERATIONS = 5 CONVERGENCE CRITERION FOR CC = 7 AMPLITUDE ACCURACY THRESHOLD = 0.0E+00 ------------------------------- PARTIAL INTEGRAL TRANSFORMATION ------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 6 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 102 TOTAL NUMBER OF MOLECULAR ORBITALS = 102 TOTAL NUMBER OF ATOMIC ORBITALS = 102 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 AO INTEGRALS WILL BE READ IN FROM DISK... EVALUATING THE FROZEN CORE ENERGY... ----- FROZEN CORE ENERGY = -294.4440189782 # OF WORDS AVAILABLE = 100000000 # OF WORDS NEEDED = 51549602 FOR IN MEMORY TRANSFORMATION CHOOSING IN MEMORY PARTIAL TRANSFORMATION... TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 1418427 ... END OF INTEGRAL TRANSFORMATION ... STEP CPU TIME = 7.80 TOTAL CPU TIME = 11.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.0 SECONDS, CPU UTILIZATION IS 85.21% EOMCCSD CALCULATION REQUIRES CONVERGED GROUND STATE CCSD AMPLTUDES. ----------------------- ---------------------------------------------- COUPLED-CLUSTER PROGRAM P.PIECUCH, S.A.KUCHARSKI, K.KOWALSKI, M.MUSIAL ----------------------- ---------------------------------------------- THE FOLLOWING CALCULATIONS WILL BE PERFORMED: CCSD THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CCSD THE AVAILABLE MEMORY IS 100000000 WORDS. CONVERGENCE THRESHOLD: 1.0E-07 MAXIMUM NUMBER OF ITERATIONS: 30 MEMORY TO BE USED IN CC INTEGRAL SORTING IS 43608162 WORDS. THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 8533056 WORDS. 1418427 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: 1136 [IJ|KL] TYPE, 20084 [AJ|KL] TYPE, 54333 [AB|IJ] TYPE, 98372 [IA|BJ] TYPE, 527416 [AB|CI] TYPE, 717086 [AB|CD] TYPE. TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES. ....... DONE WITH CC INTEGRAL PREPARATION ....... STEP CPU TIME = 11.92 TOTAL CPU TIME = 23.0 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 50.0 SECONDS, CPU UTILIZATION IS 46.00% MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 14742387 WORDS. ITER: 1 CCSD CORR. ENERGY: -0.7639186360 CONV.: 1.4295E-02 ITER: 2 CCSD CORR. ENERGY: -0.7810805170 CONV.: -9.8348E-03 ITER: 3 CCSD CORR. ENERGY: -0.7832727571 CONV.: -3.0638E-03 ITER: 4 CCSD CORR. ENERGY: -0.7851347011 CONV.: 2.3452E-02 ITER: 5 CCSD CORR. ENERGY: -0.7852333531 CONV.: 2.3129E-02 ITER: 6 CCSD CORR. ENERGY: -0.7872995276 CONV.: 1.6735E-02 ITER: 7 CCSD CORR. ENERGY: -0.7921989468 CONV.: 1.1322E-03 ITER: 8 CCSD CORR. ENERGY: -0.7926263188 CONV.: -1.8089E-04 ITER: 9 CCSD CORR. ENERGY: -0.7925607318 CONV.: -1.6395E-05 ITER: 10 CCSD CORR. ENERGY: -0.7925629044 CONV.: -8.3292E-06 ITER: 11 CCSD CORR. ENERGY: -0.7925623570 CONV.: -2.1141E-06 ITER: 12 CCSD CORR. ENERGY: -0.7925630047 CONV.: -8.0127E-07 ITER: 13 CCSD CORR. ENERGY: -0.7925631500 CONV.: -1.5154E-07 ITER: 14 CCSD CORR. ENERGY: -0.7925632116 CONV.: -4.5370E-08 ITER: 15 CCSD CORR. ENERGY: -0.7925632208 CONV.: -4.5370E-08 THE CCSD ITERATIONS HAVE CONVERGED MBPT(2) CORRELATION ENERGY: -0.7554260901 CCSD CORRELATION ENERGY: -0.7925632208 T1 DIAGNOSTIC = 0.01085136 NORM OF THE T1 VECTOR= 0.05943537 NORM OF THE T2 VECTOR= 0.50747287 THE FIVE LARGEST T1 AMPLITUDES ARE: T1 AMPLITUDE IS 0.028513 FOR I= 21 -> A= 42 T1 AMPLITUDE IS -0.028513 FOR I= 20 -> A= 41 T1 AMPLITUDE IS 0.021211 FOR I= 17 -> A= 37 T1 AMPLITUDE IS -0.010075 FOR I= 13 -> A= 39 T1 AMPLITUDE IS -0.009226 FOR I= 15 -> A= 33 THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: T2 AMPLITUDE IS -0.093556 FOR I,J= 21 21 -> A,B= 22 22 T2 AMPLITUDE IS -0.093556 FOR I,J= 20 20 -> A,B= 23 23 T2 AMPLITUDE IS 0.056257 FOR I,J= 20 21 -> A,B= 22 23 T2 AMPLITUDE IS 0.042038 FOR I,J= 17 21 -> A,B= 22 30 T2 AMPLITUDE IS -0.042038 FOR I,J= 17 20 -> A,B= 23 30 PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES. ....... DONE WITH CC AMPLITUDE ITERATIONS ....... STEP CPU TIME = 416.11 TOTAL CPU TIME = 439.1 ( 7.3 MIN) TOTAL WALL CLOCK TIME= 1164.0 SECONDS, CPU UTILIZATION IS 37.72% SUMMARY OF RESULTS REFERENCE ENERGY: -230.7022654380 MBPT(2) ENERGY: -231.4576915282 CORR.E= -0.7554260901 CCSD ENERGY: -231.4948286589 CORR.E= -0.7925632208 THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT: COUPLED-CLUSTER ENERGY E(CCSD) = -231.4948286589 GROUND STATE CCSD HAS CONVERGED, NOW ENTERING THE EOMCCSD PROGRAM FOR EXCITED STATE(S) AND/OR PROPERTIES... -------------------------- EQUATION-OF-MOTION PROGRAM -------------------------- ------------------------------------------------------- K.KOWALSKI, P.PIECUCH, M.WLOCH, S.A.KUCHARSKI, M.MUSIAL ------------------------------------------------------- CARRYING OUT EOM-CCSD CALCULATION. MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTQUA ) IS 9980496 WORDS. MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIPL) IS 17952111 WORDS. MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIP ) IS 10253871 WORDS. THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP. MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIH ) IS 10527246 WORDS. MEMORY USAGE BY WDEX: 9980496 NEEDED, 99999904 AVAILABLE MEMORY USAGE BY INTQUAT2: 12932946 NEEDED, 99999904 AVAILABLE THE ORBITAL RANGES USED BY THE INITIAL AMPLITUDE GUESS ARE THE NUMBER OF CORRELATED OCCUPIED ORBITALS= 15 THE NUMBER OF CORRELATED VIRTUAL ORBITALS= 81 THE NUMBER OF ACTIVE OCCUPIED ORBITALS= 0 THE NUMBER OF ACTIVE VIRTUAL ORBITALS= 0 USING CIS AMPLITUDE INITIAL GUESS, REQUIRING 16228626 WORDS. OF THIS, 2952450 WORDS ARE FOR MATRICES HM AND VR. MEMORY USAGE BY EOMINIT: 16228626 NEEDED, 99999904 AVAILABLE THE EOM-CCSD POINT GROUP IS D2H DIMENSION OF THE INITIAL GUESS MATRIX= 200 1 INITIAL VECTORS OF AG SYMMETRY HAVE BEEN FOUND. ORDERING OF THE INITIAL EIGENVALUES WAS SUCCESSFUL INITIAL EIGENVALUES OF AG SYMMETRY: 0.4038170924 DIMENSION OF THE INITIAL GUESS MATRIX= 191 1 INITIAL VECTORS OF B1G SYMMETRY HAVE BEEN FOUND. ORDERING OF THE INITIAL EIGENVALUES WAS SUCCESSFUL INITIAL EIGENVALUES OF B1G SYMMETRY: 0.4038170133 DIMENSION OF THE INITIAL GUESS MATRIX= 203 2 INITIAL VECTORS OF B2U SYMMETRY HAVE BEEN FOUND. ORDERING OF THE INITIAL EIGENVALUES WAS SUCCESSFUL INITIAL EIGENVALUES OF B2U SYMMETRY: 0.2380363798 0.3133382270 DIMENSION OF THE INITIAL GUESS MATRIX= 189 2 INITIAL VECTORS OF B3U SYMMETRY HAVE BEEN FOUND. ORDERING OF THE INITIAL EIGENVALUES WAS SUCCESSFUL INITIAL EIGENVALUES OF B3U SYMMETRY: 0.2312272098 0.3133382342 MEMORY USAGE BY EXTIB: 4429890 NEEDED, 99999904 AVAILABLE MEMORY USAGE BY DAVIDSON: 14596033 NEEDED, 99999904 AVAILABLE RESULTS OF THE EOM-CCSD ITERATIONS SOLVING FOR ROOT NUMBER 1 ... TOT EXCITATION ENERGY AMPLITUDE ITR ITR HARTREE EV CONVERGENCE 1 1 0.501320483 13.641630023 0.553693900 2 2 0.400525923 10.898869384 0.475917573 3 3 0.374418229 10.188442596 0.095801377 4 4 0.362447871 9.862712450 0.123005357 5 5 0.349098679 9.499462295 0.048067565 6 6 0.346219782 9.421123488 0.021186696 7 7 0.345931044 9.413266522 0.007799569 8 8 0.345893897 9.412255706 0.003801568 9 9 0.345891505 9.412190609 0.001743380 10 10 0.345881065 9.411906521 0.000961231 11 11 0.345882014 9.411932362 0.000388460 12 12 0.345882156 9.411936217 0.000188807 13 13 0.345881865 9.411928291 0.000079600 SYMMETRY OF THE STATE: AG THE LARGEST R1 AND R2 AMPLITUDES FOR THIS ROOT ARE R1= 0.5892472367 FOR I -> A = 17 23 R1= -0.2445332987 FOR I -> A = 20 30 R2= 0.2216462532 FOR I,J -> A,B = 20 20 23 23 R2= -0.1255907088 FOR I,J -> A,B = 21 21 23 23 GROUND STATE'S WEIGHT R0 = -0.0000064357 REL DIAGNOSTIC (R1*R1 + 2*R2*R2): 1.174 THE TOTAL ENERGY OF ROOT 1 IS E(EOM-CCSD) = -231.1489467940 SOLVING FOR ROOT NUMBER 2 ... TOT EXCITATION ENERGY AMPLITUDE ITR ITR HARTREE EV CONVERGENCE 1 14 0.501320425 13.641628449 0.574095319 2 15 0.399315500 10.865932081 0.428715573 3 16 0.374984058 10.203839583 0.110466466 4 17 0.363885191 9.901823929 0.130140261 5 18 0.349673253 9.515097250 0.051708524 6 19 0.346240631 9.421690805 0.016054839 7 20 0.345915561 9.412845219 0.005918421 8 21 0.345899141 9.412398392 0.003043654 9 22 0.345884144 9.411990321 0.001308312 10 23 0.345880953 9.411903472 0.001237206 11 24 0.345881872 9.411928472 0.000344460 12 25 0.345882215 9.411937821 0.000198214 13 26 0.345881737 9.411924807 0.000074300 SYMMETRY OF THE STATE: B1G THE LARGEST R1 AND R2 AMPLITUDES FOR THIS ROOT ARE R1= 0.5892472223 FOR I -> A = 17 22 R1= 0.2445335944 FOR I -> A = 21 30 R2= 0.1736216662 FOR I,J -> A,B = 21 20 22 22 R2= 0.1736216662 FOR I,J -> A,B = 20 21 22 22 R2= -0.1369349696 FOR I,J -> A,B = 21 21 23 22 R2= -0.1369349696 FOR I,J -> A,B = 21 21 22 23 GROUND STATE'S WEIGHT R0 = 0.0000000000 REL DIAGNOSTIC (R1*R1 + 2*R2*R2): 1.174 THE TOTAL ENERGY OF ROOT 2 IS E(EOM-CCSD) = -231.1489469220 SOLVING FOR ROOT NUMBER 3 ... TOT EXCITATION ENERGY AMPLITUDE ITR ITR HARTREE EV CONVERGENCE 1 27 0.355532581 9.674537743 0.284038634 2 28 0.267418297 7.276825086 0.160489862 3 29 0.259744615 7.068013488 0.025934904 4 30 0.258672873 7.038849902 0.021196692 5 31 0.258559267 7.035758526 0.020160315 6 32 0.258515911 7.034578746 0.002070154 7 33 0.258495279 7.034017331 0.000547214 8 34 0.258494187 7.033987606 0.000204445 9 35 0.258493971 7.033981727 0.000105053 10 36 0.258493834 7.033977997 0.000065379 SYMMETRY OF THE STATE: B2U THE LARGEST R1 AND R2 AMPLITUDES FOR THIS ROOT ARE R1= -0.4818329058 FOR I -> A = 21 22 R1= 0.4821828838 FOR I -> A = 20 23 GROUND STATE'S WEIGHT R0 = 0.0000000000 REL DIAGNOSTIC (R1*R1 + 2*R2*R2): 1.051 THE TOTAL ENERGY OF ROOT 3 IS E(EOM-CCSD) = -231.2363348251 SOLVING FOR ROOT NUMBER 4 ... TOT EXCITATION ENERGY AMPLITUDE ITR ITR HARTREE EV CONVERGENCE 1 37 0.373176221 10.154645813 1.048540589 2 38 0.306834699 8.349400403 0.178822187 3 39 0.296119051 8.057812667 0.037621380 4 40 0.294896820 8.024554047 0.011533033 5 41 0.294700412 8.019209521 0.004026971 6 42 0.294698102 8.019146663 0.001645000 7 43 0.294702105 8.019255596 0.000592516 8 44 0.294701416 8.019236832 0.000196949 9 45 0.294701090 8.019227967 0.000091034 SYMMETRY OF THE STATE: B2U THE LARGEST R1 AND R2 AMPLITUDES FOR THIS ROOT ARE R1= 0.4691416773 FOR I -> A = 21 22 R1= 0.4691436697 FOR I -> A = 20 23 GROUND STATE'S WEIGHT R0 = 0.0000000000 REL DIAGNOSTIC (R1*R1 + 2*R2*R2): 1.068 THE TOTAL ENERGY OF ROOT 4 IS E(EOM-CCSD) = -231.2001275691 SOLVING FOR ROOT NUMBER 5 ... TOT EXCITATION ENERGY AMPLITUDE ITR ITR HARTREE EV CONVERGENCE 1 46 0.351385361 9.561686097 0.437973418 2 47 0.203773838 5.544970534 0.083990341 3 48 0.195744628 5.326484531 0.017694013 4 49 0.195188753 5.311358385 0.005657703 5 50 0.195155740 5.310460057 0.002071535 6 51 0.195154423 5.310424218 0.000968065 7 52 0.195154407 5.310423798 0.000308931 8 53 0.195154473 5.310425593 0.000076542 SYMMETRY OF THE STATE: B3U THE LARGEST R1 AND R2 AMPLITUDES FOR THIS ROOT ARE R1= -0.4703291565 FOR I -> A = 20 22 R1= -0.4703412944 FOR I -> A = 21 23 GROUND STATE'S WEIGHT R0 = 0.0000000000 REL DIAGNOSTIC (R1*R1 + 2*R2*R2): 1.107 THE TOTAL ENERGY OF ROOT 5 IS E(EOM-CCSD) = -231.2996741857 SOLVING FOR ROOT NUMBER 6 ... TOT EXCITATION ENERGY AMPLITUDE ITR ITR HARTREE EV CONVERGENCE 1 54 0.386398465 10.514441531 1.314529511 2 55 0.324771823 8.837494589 0.561753074 3 56 0.297041113 8.082903275 0.043217011 4 57 0.295000815 8.027383917 0.013828157 5 58 0.294726760 8.019926490 0.004750452 6 59 0.294695550 8.019077214 0.001536604 7 60 0.294700671 8.019216574 0.000658832 8 61 0.294701522 8.019239739 0.000229499 9 62 0.294701049 8.019226868 0.000097266 SYMMETRY OF THE STATE: B3U THE LARGEST R1 AND R2 AMPLITUDES FOR THIS ROOT ARE R1= 0.4691434361 FOR I -> A = 20 22 R1= -0.4691431509 FOR I -> A = 21 23 GROUND STATE'S WEIGHT R0 = 0.0000000000 REL DIAGNOSTIC (R1*R1 + 2*R2*R2): 1.068 THE TOTAL ENERGY OF ROOT 6 IS E(EOM-CCSD) = -231.2001276095 ---- SUMMARY OF EOM-CCSD CALCULATIONS ---- EXCITATION EXCITATION TOTAL SYMMETRY ENERGY (H) ENERGY (EV) ENERGY (H) ITERATIONS B3U 0.19515447 5.310 -231.29967419 CONVERGED B2U 0.25849383 7.034 -231.23633483 CONVERGED B3U 0.29470105 8.019 -231.20012761 CONVERGED B2U 0.29470109 8.019 -231.20012757 CONVERGED B1G 0.34588174 9.412 -231.14894692 CONVERGED AG 0.34588186 9.412 -231.14894679 CONVERGED ..... DONE WITH EOM-CCSD ..... STEP CPU TIME = 2288.38 TOTAL CPU TIME = 2727.5 ( 45.5 MIN) TOTAL WALL CLOCK TIME= 7423.0 SECONDS, CPU UTILIZATION IS 36.74% BEST ENERGY FROM EOM PROGRAM IS -231.4948286589 FOR IROOT= 1, 0 ----------------------------------------------- SCF PROPERTIES...FOR THE REFERENCE WAVEFUNCTION ----------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -713.4258938359 TWO ELECTRON ENERGY = 278.4876157880 NUCLEAR REPULSION ENERGY = 203.4434493891 ------------------ TOTAL ENERGY = -231.4948286589 ELECTRON-ELECTRON POTENTIAL ENERGY = 278.4876157880 NUCLEUS-ELECTRON POTENTIAL ENERGY = -943.7028836184 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 203.4434493891 ------------------ TOTAL POTENTIAL ENERGY = -461.7718184414 TOTAL KINETIC ENERGY = 230.2769897826 VIRIAL RATIO (V/T) = 2.0052885826 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -154.8655358183 BARE H ENERGY= -713.4258938359 ELECTRONIC ENERGY = -434.1457148271 KINETIC ENERGY= 230.2769897826 N-N REPULSION= 203.4434493891 TOTAL ENERGY= -230.7022654380 SIGMA PART(1+2)= -395.6005513896 (K,V1,2)= 224.3801342887 -863.0224697035 243.0417840252 PI PART(1+2)= -38.5451634375 (K,V1,2)= 5.8968554939 -80.6804139150 36.2383949836 SIGMA SKELETON, ERROR= -192.1571020006 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- 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 0.333235 0.000300 0.666238 0.000232 0.666370 2 0.333235 0.000300 0.666238 0.000232 0.666370 3 0.333255 0.499764 0.166795 0.499825 0.166756 4 0.333255 0.499764 0.166795 0.499825 0.166756 5 0.333255 0.499764 0.166795 0.499825 0.166756 6 0.333255 0.499764 0.166795 0.499825 0.166756 7 0.000085 0.000000 0.000115 0.000000 0.000079 8 0.000085 0.000000 0.000115 0.000000 0.000079 9 0.000085 0.000086 0.000029 0.000059 0.000020 10 0.000085 0.000086 0.000029 0.000059 0.000020 11 0.000085 0.000086 0.000029 0.000059 0.000020 12 0.000085 0.000086 0.000029 0.000059 0.000020 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.333363 0.322696 0.531393 0.085843 0.239688 2 0.333363 0.322696 0.531393 0.085843 0.239688 3 0.333342 0.322696 0.197230 0.420005 0.307189 4 0.333342 0.322696 0.197230 0.420005 0.307189 5 0.333342 0.322696 0.197230 0.420005 0.307189 6 0.333342 0.322696 0.197230 0.420005 0.307189 7 -0.000016 0.010637 0.049431 0.000000 0.000000 8 -0.000016 0.010637 0.049431 0.000000 0.000000 9 -0.000016 0.010637 0.012358 0.037073 0.072967 10 -0.000016 0.010637 0.012358 0.037073 0.072967 11 -0.000016 0.010637 0.012358 0.037073 0.072967 12 -0.000016 0.010637 0.012358 0.037073 0.072967 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.329690 0.229899 0.203252 0.333333 0.423842 2 0.329690 0.229899 0.203252 0.333333 0.423842 3 0.262188 0.229899 0.203251 0.333333 0.125855 4 0.262188 0.229899 0.203251 0.333333 0.125855 5 0.262188 0.229899 0.203251 0.333333 0.125855 6 0.262188 0.229899 0.203251 0.333333 0.125855 7 0.097290 0.103434 0.130083 0.000000 0.216298 8 0.097290 0.103434 0.130083 0.000000 0.216298 9 0.024322 0.103434 0.130082 0.000000 0.054075 10 0.024322 0.103434 0.130082 0.000000 0.054075 11 0.024322 0.103434 0.130082 0.000000 0.054075 12 0.024322 0.103434 0.130082 0.000000 0.054075 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.026526 0.333333 0.229582 0.244560 0.659439 2 0.026526 0.333333 0.229582 0.244560 0.659439 3 0.324513 0.333333 0.240816 0.233327 0.170281 4 0.324513 0.333333 0.240816 0.233327 0.170281 5 0.324513 0.333333 0.240816 0.233327 0.170281 6 0.324513 0.333333 0.240816 0.233327 0.170281 7 0.000000 0.000000 0.192524 0.000000 0.000000 8 0.000000 0.000000 0.192524 0.000000 0.000000 9 0.162224 0.000000 0.048131 0.144393 0.000000 10 0.162224 0.000000 0.048131 0.144393 0.000000 11 0.162224 0.000000 0.048131 0.144393 0.000000 12 0.162224 0.000000 0.048131 0.144393 0.000000 21 2.000000 1 0.007228 2 0.007228 3 0.496386 4 0.496386 5 0.496386 6 0.496386 7 0.000000 8 0.000000 9 0.000000 10 0.000000 11 0.000000 12 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99663 1.97985 2 C 1 S 0.66934 0.35195 3 C 1 X 0.74747 0.66217 4 C 1 Y 0.72695 0.64709 5 C 1 Z 0.51663 0.47642 6 C 1 S 0.49040 0.29898 7 C 1 X 0.16933 0.32607 8 C 1 Y 0.35119 0.40887 9 C 1 Z 0.47332 0.50531 10 C 1 XX 0.02077 0.18122 11 C 1 YY 0.03281 0.18080 12 C 1 ZZ -0.01853 0.10056 13 C 1 XY 0.01369 0.02325 14 C 1 XZ 0.00723 0.01446 15 C 1 YZ 0.00283 0.00381 16 C 2 S 1.99663 1.97985 17 C 2 S 0.66934 0.35195 18 C 2 X 0.74747 0.66217 19 C 2 Y 0.72695 0.64709 20 C 2 Z 0.51663 0.47642 21 C 2 S 0.49040 0.29898 22 C 2 X 0.16933 0.32607 23 C 2 Y 0.35119 0.40887 24 C 2 Z 0.47332 0.50531 25 C 2 XX 0.02077 0.18122 26 C 2 YY 0.03281 0.18080 27 C 2 ZZ -0.01853 0.10056 28 C 2 XY 0.01369 0.02325 29 C 2 XZ 0.00723 0.01446 30 C 2 YZ 0.00283 0.00381 31 C 3 S 1.99663 1.97987 32 C 3 S 0.66934 0.35236 33 C 3 X 0.73208 0.64974 34 C 3 Y 0.74234 0.66047 35 C 3 Z 0.51663 0.47642 36 C 3 S 0.49040 0.29907 37 C 3 X 0.30572 0.38792 38 C 3 Y 0.21479 0.34637 39 C 3 Z 0.47332 0.50531 40 C 3 XX 0.02820 0.17711 41 C 3 YY 0.02218 0.17836 42 C 3 ZZ -0.01853 0.10062 43 C 3 XY 0.01688 0.03242 44 C 3 XZ 0.00393 0.00647 45 C 3 YZ 0.00613 0.01180 46 C 4 S 1.99663 1.97987 47 C 4 S 0.66934 0.35236 48 C 4 X 0.73208 0.64974 49 C 4 Y 0.74234 0.66047 50 C 4 Z 0.51663 0.47642 51 C 4 S 0.49040 0.29907 52 C 4 X 0.30572 0.38792 53 C 4 Y 0.21479 0.34637 54 C 4 Z 0.47332 0.50531 55 C 4 XX 0.02820 0.17711 56 C 4 YY 0.02218 0.17836 57 C 4 ZZ -0.01853 0.10062 58 C 4 XY 0.01688 0.03242 59 C 4 XZ 0.00393 0.00647 60 C 4 YZ 0.00613 0.01180 61 C 5 S 1.99663 1.97987 62 C 5 S 0.66934 0.35236 63 C 5 X 0.73208 0.64974 64 C 5 Y 0.74234 0.66047 65 C 5 Z 0.51663 0.47642 66 C 5 S 0.49040 0.29907 67 C 5 X 0.30572 0.38792 68 C 5 Y 0.21479 0.34637 69 C 5 Z 0.47332 0.50531 70 C 5 XX 0.02820 0.17711 71 C 5 YY 0.02218 0.17836 72 C 5 ZZ -0.01853 0.10062 73 C 5 XY 0.01688 0.03242 74 C 5 XZ 0.00393 0.00647 75 C 5 YZ 0.00613 0.01180 76 C 6 S 1.99663 1.97987 77 C 6 S 0.66934 0.35236 78 C 6 X 0.73208 0.64974 79 C 6 Y 0.74234 0.66047 80 C 6 Z 0.51663 0.47642 81 C 6 S 0.49040 0.29907 82 C 6 X 0.30572 0.38792 83 C 6 Y 0.21479 0.34637 84 C 6 Z 0.47332 0.50531 85 C 6 XX 0.02820 0.17711 86 C 6 YY 0.02218 0.17836 87 C 6 ZZ -0.01853 0.10062 88 C 6 XY 0.01688 0.03242 89 C 6 XZ 0.00393 0.00647 90 C 6 YZ 0.00613 0.01180 91 H 7 S 0.52573 0.49152 92 H 7 S 0.27422 0.34702 93 H 8 S 0.52573 0.49152 94 H 8 S 0.27422 0.34702 95 H 9 S 0.52573 0.48923 96 H 9 S 0.27422 0.34680 97 H 10 S 0.52573 0.48923 98 H 10 S 0.27422 0.34680 99 H 11 S 0.52573 0.48923 100 H 11 S 0.27422 0.34680 101 H 12 S 0.52573 0.48923 102 H 12 S 0.27422 0.34680 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.8905696 2 -0.0322955 4.8905696 3 0.5529101 -0.0452951 4.8905699 4 0.5529101 -0.0452951 -0.0452951 4.8905699 5 -0.0452951 0.5529101 0.5529101 -0.0322956 4.8905699 6 -0.0452951 0.5529101 -0.0322956 0.5529101 -0.0452951 7 0.3826804 0.0001690 -0.0306245 -0.0306245 0.0024681 8 0.0001690 0.3826804 0.0024681 0.0024681 -0.0306245 9 -0.0306245 0.0024681 0.3826804 0.0024681 -0.0306245 10 -0.0306245 0.0024681 0.0024681 0.3826804 0.0001690 11 0.0024681 -0.0306245 -0.0306245 0.0001690 0.3826804 12 0.0024681 -0.0306245 0.0001690 -0.0306245 0.0024681 6 7 8 9 10 6 4.8905699 7 0.0024681 0.4767789 8 -0.0306245 0.0000093 0.4767789 9 0.0001690 -0.0015770 -0.0001060 0.4767790 10 -0.0306245 -0.0015770 -0.0001060 -0.0001060 0.4767790 11 0.0024681 -0.0001060 -0.0015770 -0.0015770 0.0000093 12 0.3826804 -0.0001060 -0.0015770 0.0000093 -0.0015770 11 12 11 0.4767790 12 -0.0001060 0.4767790 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.200041 -0.200041 6.160806 -0.160806 2 C 6.200041 -0.200041 6.160806 -0.160806 3 C 6.200041 -0.200041 6.164299 -0.164299 4 C 6.200041 -0.200041 6.164299 -0.164299 5 C 6.200041 -0.200041 6.164299 -0.164299 6 C 6.200041 -0.200041 6.164299 -0.164299 7 H 0.799959 0.200041 0.838540 0.161460 8 H 0.799959 0.200041 0.838540 0.161460 9 H 0.799959 0.200041 0.836028 0.163972 10 H 0.799959 0.200041 0.836028 0.163972 11 H 0.799959 0.200041 0.836028 0.163972 12 H 0.799959 0.200041 0.836028 0.163972 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.790 0.095 1 3 1.395 1.451 1 4 1.395 1.451 1 7 1.085 0.942 2 5 1.395 1.451 2 6 1.395 1.451 2 8 1.085 0.942 3 5 1.395 1.451 3 6 2.790 0.095 3 9 1.085 0.942 4 5 2.790 0.095 4 6 1.395 1.451 4 10 1.085 0.942 5 11 1.085 0.942 6 12 1.085 0.942 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.904 3.904 0.000 2 C 3.904 3.904 0.000 3 C 3.904 3.904 0.000 4 C 3.904 3.904 0.000 5 C 3.904 3.904 0.000 6 C 3.904 3.904 0.000 7 H 0.928 0.928 0.000 8 H 0.928 0.928 0.000 9 H 0.928 0.928 0.000 10 H 0.928 0.928 0.000 11 H 0.928 0.928 0.000 12 H 0.928 0.928 0.000 --------------------- 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 = 0.07 TOTAL CPU TIME = 2727.6 ( 45.5 MIN) TOTAL WALL CLOCK TIME= 7424.0 SECONDS, CPU UTILIZATION IS 36.74% 51549602 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Wed Nov 2 16:27:10 2005 DDI: 1128 bytes (0.0 MB / 0 MWords) used by master data server.