----- GAMESS execution script ----- This job is running on host P-Chem-IMac-3.local under operating system Darwin at Wed Mar 17 14:44:43 CDT 2010 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Avail Capacity Mounted on /dev/disk0s3 78019632 15306380 62457252 20% / cp HNF2_DZV_UVVIS_corrected.inp /Users/Shared/HNF2_DZV_UVVIS_corrected.F05 unset echo setenv ERICFMT /Applications/gamess/ericfmt.dat setenv MCPPATH /Applications/gamess/mcpdata setenv EXTBAS /dev/null setenv NUCBAS /dev/null setenv MAKEFP /Users/Shared/DATIRC/HNF2_DZV_UVVIS_corrected.efp setenv IRCDATA /Users/Shared/DATIRC/HNF2_DZV_UVVIS_corrected.irc setenv INPUT /Users/Shared/HNF2_DZV_UVVIS_corrected.F05 setenv PUNCH /Users/Shared/DATIRC/HNF2_DZV_UVVIS_corrected.dat setenv AOINTS /Users/Shared/HNF2_DZV_UVVIS_corrected.F08 setenv MOINTS /Users/Shared/HNF2_DZV_UVVIS_corrected.F09 setenv DICTNRY /Users/Shared/HNF2_DZV_UVVIS_corrected.F10 setenv DRTFILE /Users/Shared/HNF2_DZV_UVVIS_corrected.F11 setenv CIVECTR /Users/Shared/HNF2_DZV_UVVIS_corrected.F12 setenv CASINTS /Users/Shared/HNF2_DZV_UVVIS_corrected.F13 setenv CIINTS /Users/Shared/HNF2_DZV_UVVIS_corrected.F14 setenv WORK15 /Users/Shared/HNF2_DZV_UVVIS_corrected.F15 setenv WORK16 /Users/Shared/HNF2_DZV_UVVIS_corrected.F16 setenv CSFSAVE /Users/Shared/HNF2_DZV_UVVIS_corrected.F17 setenv FOCKDER /Users/Shared/HNF2_DZV_UVVIS_corrected.F18 setenv WORK19 /Users/Shared/HNF2_DZV_UVVIS_corrected.F19 setenv DASORT /Users/Shared/HNF2_DZV_UVVIS_corrected.F20 setenv DFTINTS /Users/Shared/HNF2_DZV_UVVIS_corrected.F21 setenv DFTGRID /Users/Shared/HNF2_DZV_UVVIS_corrected.F22 setenv JKFILE /Users/Shared/HNF2_DZV_UVVIS_corrected.F23 setenv ORDINT /Users/Shared/HNF2_DZV_UVVIS_corrected.F24 setenv EFPIND /Users/Shared/HNF2_DZV_UVVIS_corrected.F25 setenv PCMDATA /Users/Shared/HNF2_DZV_UVVIS_corrected.F26 setenv PCMINTS /Users/Shared/HNF2_DZV_UVVIS_corrected.F27 setenv SVPWRK1 /Users/Shared/HNF2_DZV_UVVIS_corrected.F26 setenv SVPWRK2 /Users/Shared/HNF2_DZV_UVVIS_corrected.F27 setenv MLTPL /Users/Shared/HNF2_DZV_UVVIS_corrected.F28 setenv MLTPLT /Users/Shared/HNF2_DZV_UVVIS_corrected.F29 setenv DAFL30 /Users/Shared/HNF2_DZV_UVVIS_corrected.F30 setenv SOINTX /Users/Shared/HNF2_DZV_UVVIS_corrected.F31 setenv SOINTY /Users/Shared/HNF2_DZV_UVVIS_corrected.F32 setenv SOINTZ /Users/Shared/HNF2_DZV_UVVIS_corrected.F33 setenv SORESC /Users/Shared/HNF2_DZV_UVVIS_corrected.F34 setenv SIMEN /Users/Shared/DATIRC/HNF2_DZV_UVVIS_corrected.simen setenv SIMCOR /Users/Shared/DATIRC/HNF2_DZV_UVVIS_corrected.simcor setenv GCILIST /Users/Shared/HNF2_DZV_UVVIS_corrected.F37 setenv HESSIAN /Users/Shared/HNF2_DZV_UVVIS_corrected.F38 setenv SOCCDAT /Users/Shared/HNF2_DZV_UVVIS_corrected.F40 setenv AABB41 /Users/Shared/HNF2_DZV_UVVIS_corrected.F41 setenv BBAA42 /Users/Shared/HNF2_DZV_UVVIS_corrected.F42 setenv BBBB43 /Users/Shared/HNF2_DZV_UVVIS_corrected.F43 setenv MCQD50 /Users/Shared/HNF2_DZV_UVVIS_corrected.F50 setenv MCQD51 /Users/Shared/HNF2_DZV_UVVIS_corrected.F51 setenv MCQD52 /Users/Shared/HNF2_DZV_UVVIS_corrected.F52 setenv MCQD53 /Users/Shared/HNF2_DZV_UVVIS_corrected.F53 setenv MCQD54 /Users/Shared/HNF2_DZV_UVVIS_corrected.F54 setenv MCQD55 /Users/Shared/HNF2_DZV_UVVIS_corrected.F55 setenv MCQD56 /Users/Shared/HNF2_DZV_UVVIS_corrected.F56 setenv MCQD57 /Users/Shared/HNF2_DZV_UVVIS_corrected.F57 setenv MCQD58 /Users/Shared/HNF2_DZV_UVVIS_corrected.F58 setenv MCQD59 /Users/Shared/HNF2_DZV_UVVIS_corrected.F59 setenv MCQD60 /Users/Shared/HNF2_DZV_UVVIS_corrected.F60 setenv MCQD61 /Users/Shared/HNF2_DZV_UVVIS_corrected.F61 setenv MCQD62 /Users/Shared/HNF2_DZV_UVVIS_corrected.F62 setenv MCQD63 /Users/Shared/HNF2_DZV_UVVIS_corrected.F63 setenv MCQD64 /Users/Shared/HNF2_DZV_UVVIS_corrected.F64 setenv NMRINT1 /Users/Shared/HNF2_DZV_UVVIS_corrected.F61 setenv NMRINT2 /Users/Shared/HNF2_DZV_UVVIS_corrected.F62 setenv NMRINT3 /Users/Shared/HNF2_DZV_UVVIS_corrected.F63 setenv NMRINT4 /Users/Shared/HNF2_DZV_UVVIS_corrected.F64 setenv NMRINT5 /Users/Shared/HNF2_DZV_UVVIS_corrected.F65 setenv NMRINT6 /Users/Shared/HNF2_DZV_UVVIS_corrected.F66 setenv DCPHFH2 /Users/Shared/HNF2_DZV_UVVIS_corrected.F67 setenv DCPHF21 /Users/Shared/HNF2_DZV_UVVIS_corrected.F68 setenv ELNUINT /Users/Shared/HNF2_DZV_UVVIS_corrected.F67 setenv NUNUINT /Users/Shared/HNF2_DZV_UVVIS_corrected.F68 setenv GVVPT /Users/Shared/HNF2_DZV_UVVIS_corrected.F69 setenv NUMOIN /Users/Shared/HNF2_DZV_UVVIS_corrected.F69 setenv NUMOCAS /Users/Shared/HNF2_DZV_UVVIS_corrected.F70 setenv NUELMO /Users/Shared/HNF2_DZV_UVVIS_corrected.F71 setenv NUELCAS /Users/Shared/HNF2_DZV_UVVIS_corrected.F72 setenv GMCREF /Users/Shared/HNF2_DZV_UVVIS_corrected.F70 setenv GMCO2R /Users/Shared/HNF2_DZV_UVVIS_corrected.F71 setenv GMCROC /Users/Shared/HNF2_DZV_UVVIS_corrected.F72 setenv GMCOOC /Users/Shared/HNF2_DZV_UVVIS_corrected.F73 setenv GMCCC0 /Users/Shared/HNF2_DZV_UVVIS_corrected.F74 setenv GMCHMA /Users/Shared/HNF2_DZV_UVVIS_corrected.F75 setenv GMCEI1 /Users/Shared/HNF2_DZV_UVVIS_corrected.F76 setenv GMCEI2 /Users/Shared/HNF2_DZV_UVVIS_corrected.F77 setenv GMCEOB /Users/Shared/HNF2_DZV_UVVIS_corrected.F78 setenv GMCEDT /Users/Shared/HNF2_DZV_UVVIS_corrected.F79 setenv GMCERF /Users/Shared/HNF2_DZV_UVVIS_corrected.F80 setenv GMCHCR /Users/Shared/HNF2_DZV_UVVIS_corrected.F81 setenv GMCGJK /Users/Shared/HNF2_DZV_UVVIS_corrected.F82 setenv GMCGAI /Users/Shared/HNF2_DZV_UVVIS_corrected.F83 setenv GMCGEO /Users/Shared/HNF2_DZV_UVVIS_corrected.F84 setenv GMCTE1 /Users/Shared/HNF2_DZV_UVVIS_corrected.F85 setenv GMCTE2 /Users/Shared/HNF2_DZV_UVVIS_corrected.F86 setenv GMCHEF /Users/Shared/HNF2_DZV_UVVIS_corrected.F87 setenv GMCMOL /Users/Shared/HNF2_DZV_UVVIS_corrected.F88 setenv GMCMOS /Users/Shared/HNF2_DZV_UVVIS_corrected.F89 setenv GMCWGT /Users/Shared/HNF2_DZV_UVVIS_corrected.F90 setenv GMCRM2 /Users/Shared/HNF2_DZV_UVVIS_corrected.F91 setenv GMCRM1 /Users/Shared/HNF2_DZV_UVVIS_corrected.F92 setenv GMCR00 /Users/Shared/HNF2_DZV_UVVIS_corrected.F93 setenv GMCRP1 /Users/Shared/HNF2_DZV_UVVIS_corrected.F94 setenv GMCRP2 /Users/Shared/HNF2_DZV_UVVIS_corrected.F95 setenv GMCVEF /Users/Shared/HNF2_DZV_UVVIS_corrected.F96 setenv GMCDIN /Users/Shared/HNF2_DZV_UVVIS_corrected.F97 setenv GMC2SZ /Users/Shared/HNF2_DZV_UVVIS_corrected.F98 setenv GMCCCS /Users/Shared/HNF2_DZV_UVVIS_corrected.F99 unset echo /Applications/gamess/ddikick.x /Applications/gamess/gamess.Apr112008R1.x HNF2_DZV_UVVIS_corrected -ddi 1 1 localhost -scr /Users/Shared Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /Applications/gamess/gamess.Apr112008R1.x HNF2_DZV_UVVIS_corrected ****************************************************** * GAMESS VERSION = 11 APR 2008 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 32 BIT LINUX VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO. ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY R. GOUR, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER EXECUTION OF GAMESS BEGUN Wed Mar 17 14:44:44 2010 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! File created by MacMolPlt 7.2.1 INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MAXIT=30 MULT=1 $END INPUT CARD> $SYSTEM TIMLIM=525600 MEMORY=1000000 $END INPUT CARD> $CONTRL CITYP=CIS $END INPUT CARD> $CIS NSTATE=10 $END INPUT CARD> $BASIS GBASIS=DZV $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $SCF DIRSCF=.TRUE. $END INPUT CARD> $DATA INPUT CARD>HNF2 INPUT CARD>C1 INPUT CARD>N 7.0 0.00000 -0.61405 -0.16146 INPUT CARD>F 9.0 -1.10210 0.22924 0.04949 INPUT CARD>F 9.0 1.10210 0.22924 0.04949 INPUT CARD>H 1.0 0.00000 -1.19364 0.66470 INPUT CARD> $END 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=DZV IGAUSS= 0 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- HNF2 THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z N 7.0 .0000000000 -1.1603862428 -.3051151580 F 9.0 -2.0826670111 .4332007854 .0935225391 F 9.0 2.0826670111 .4332007854 .0935225391 H 1.0 .0000000000 -2.2556525280 1.2561008640 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 F 3 F 4 H 1 N .0000000 1.4036603 * 1.4036603 * 1.0091902 * 2 F 1.4036603 * .0000000 2.2042000 * 1.9020240 * 3 F 1.4036603 * 2.2042000 * .0000000 1.9020240 * 4 H 1.0091902 * 1.9020240 * 1.9020240 * .0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) N 1 S 1 5909.0000000 .001189999548 1 S 2 887.5000000 .009098996542 1 S 3 204.7000000 .044144983225 1 S 4 59.8400000 .150463942825 1 S 5 20.0000000 .356740864442 1 S 6 7.1930000 .446532830321 1 S 7 2.6860000 .145602944672 2 S 8 7.1930000 -.160405033446 2 S 9 .7000000 1.058215220651 3 S 10 .2133000 1.000000000000 4 P 11 26.7900000 .018253998243 4 P 12 5.9560000 .116460988791 4 P 13 1.7070000 .390177962446 4 P 14 .5314000 .637101938680 5 P 15 .1654000 1.000000000000 F 6 S 16 9995.0000000 .001165998577 6 S 17 1506.0000000 .008875989168 6 S 18 350.3000000 .042379948279 6 S 19 104.1000000 .142928825569 6 S 20 34.8400000 .355371566302 6 S 21 12.2200000 .462084436069 6 S 22 4.3690000 .140847828108 7 S 23 12.2200000 -.148451921450 7 S 24 1.2080000 1.055269441626 8 S 25 .3634000 1.000000000000 9 P 26 44.3600000 .020876002398 9 P 27 10.0800000 .130107014946 9 P 28 2.9960000 .396166045508 9 P 29 .9383000 .620404071267 10 P 30 .2733000 1.000000000000 F 11 S 31 9995.0000000 .001165998577 11 S 32 1506.0000000 .008875989168 11 S 33 350.3000000 .042379948279 11 S 34 104.1000000 .142928825569 11 S 35 34.8400000 .355371566302 11 S 36 12.2200000 .462084436069 11 S 37 4.3690000 .140847828108 12 S 38 12.2200000 -.148451921450 12 S 39 1.2080000 1.055269441626 13 S 40 .3634000 1.000000000000 14 P 41 44.3600000 .020876002398 14 P 42 10.0800000 .130107014946 14 P 43 2.9960000 .396166045508 14 P 44 .9383000 .620404071267 15 P 45 .2733000 1.000000000000 H 16 S 46 19.2384000 .032827991019 16 S 47 2.8987200 .231203936751 16 S 48 .6534720 .817225776436 17 S 49 .1630642 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 17 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 29 NUMBER OF ELECTRONS = 26 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 13 NUMBER OF OCCUPIED ORBITALS (BETA ) = 13 TOTAL NUMBER OF ATOMS = 4 THE NUCLEAR REPULSION ENERGY IS 75.6264088392 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =CIS CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000 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= 1000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.00 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 SOSCF IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 29 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = T AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------ CI-SINGLES CONTROL INFORMATION ------------------------------ NACORE = 3 NBCORE = 3 NSTATE = 10 IROOT = 1 HAMTYP = SAPS SAP MULT = 1 DIAGZN = DAVID MXVEC = 80 NDAVIT = 50 DAVCVG = 1.00E-05 CISPRP = F NGSVEC = 20 MNMEDG = F MNMEOP = F CHFSLV = CONJG RDCISV = F DGAPRX = T NUMBER OF CORE -A- ORBITALS = 3 NUMBER OF CORE -B- ORBITALS = 3 NUMBER OF OCC. -A- ORBITALS = 13 NUMBER OF OCC. -B- ORBITALS = 13 NUMBER OF MOLECULAR ORBITALS = 29 NUMBER OF BASIS FUNCTIONS = 29 ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 29 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = .05 TOTAL CPU TIME = .0 ( .0 MIN) TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .01 TOTAL CPU TIME = .1 ( .0 MIN) TOTAL WALL CLOCK TIME= .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 10181 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 13 ORBITALS ARE OCCUPIED ( 3 CORE ORBITALS). 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A 23=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = .00 TOTAL CPU TIME = .1 ( .0 MIN) TOTAL WALL CLOCK TIME= .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 -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .10 TOTAL CPU TIME = .2 ( .0 MIN) TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 75.6264088392 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 2.00E-06 SOSCF WILL OPTIMIZE 208 ORBITAL ROTATIONS, SOGTOL= .250 MEMORY REQUIRED FOR RHF ITERS= 51787 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 SCHWARZ INEQUALITY OVERHEAD: 434 INTEGRALS, T= .00 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -253.2312156753 -253.2312156753 .181771250 .000000000 82026 236 ---------------START SECOND ORDER SCF--------------- 2 1 0 -253.7056371750 -.4744214997 .100154220 .084992089 81972 282 3 2 0 -253.7340415614 -.0284043864 .046925821 .029788265 81868 354 4 3 0 -253.7404803088 -.0064387474 .008722540 .005805059 81696 432 5 4 0 -253.7408184562 -.0003381474 .009355123 .003002082 81312 596 6 5 0 -253.7409097666 -.0000913104 .001840637 .000627928 81272 624 7 6 0 -253.7409157364 -.0000059698 .000384640 .000203142 80959 739 8 7 0 -253.7409165249 -.0000007885 .000127332 .000064446 80420 902 9 8 0 -253.7409165815 -.0000000566 .000069438 .000021213 79450 1107 10 9 0 -253.7409165899 -.0000000083 .000011419 .000005865 79101 1188 11 10 0 -253.7409165903 -.0000000004 .000002660 .000001332 78369 1415 12 11 0 -253.7409165903 .0000000000 .000000747 .000000331 77483 1678 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 2.9 SECONDS ( .2 SEC/ITER) FOCK TIME ON FIRST ITERATION= .3, LAST ITERATION= .2 TIME TO SOLVE SCF EQUATIONS= .0 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -253.7409165903 AFTER 12 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -26.3532 -26.3532 -15.7849 -1.7110 -1.6198 A A A A A 1 N 1 S .000000 .000028 .999389 -.094549 .000000 2 N 1 S .000000 .000398 .001261 .199015 .000000 3 N 1 S .000000 -.001173 .002423 .122822 .000000 4 N 1 X .000016 .000000 .000000 .000000 .120294 5 N 1 Y .000000 .000007 .001592 .083921 .000000 6 N 1 Z .000000 -.000011 .002044 .047959 .000000 7 N 1 X -.000323 .000000 .000000 .000000 -.010317 8 N 1 Y .000000 -.000426 -.000245 -.008802 .000000 9 N 1 Z .000000 -.000263 -.000605 .016159 .000000 10 F 2 S -.706960 .706959 -.000053 -.156402 .176508 11 F 2 S .000287 -.000398 .000413 .344519 -.385997 12 F 2 S -.001328 .001686 -.000826 .297490 -.366994 13 F 2 X -.000583 .000577 .000188 .064527 -.034476 14 F 2 Y .000437 -.000453 -.000162 -.042124 .035391 15 F 2 Z .000054 -.000064 -.000063 -.004318 .003511 16 F 2 X .000141 .000055 -.000451 .017798 -.016949 17 F 2 Y -.000051 .000025 .000356 -.011586 .017312 18 F 2 Z .000009 .000027 .000154 -.001221 -.000450 19 F 3 S .706960 .706959 -.000053 -.156402 -.176508 20 F 3 S -.000287 -.000398 .000413 .344519 .385997 21 F 3 S .001328 .001686 -.000826 .297490 .366994 22 F 3 X -.000583 -.000577 -.000188 -.064527 -.034476 23 F 3 Y -.000437 -.000453 -.000162 -.042124 -.035391 24 F 3 Z -.000054 -.000064 -.000063 -.004318 -.003511 25 F 3 X .000141 -.000055 .000451 -.017798 -.016949 26 F 3 Y .000051 .000025 .000356 -.011586 -.017312 27 F 3 Z -.000009 .000027 .000154 -.001221 .000450 28 H 4 S .000000 .000155 .000150 .032436 .000000 29 H 4 S .000000 .000100 -.000311 -.021553 .000000 6 7 8 9 10 -1.1524 -.8209 -.7659 -.7609 -.6962 A A A A A 1 N 1 S -.189488 .029721 -.035020 .000000 .000000 2 N 1 S .435692 -.083489 .095277 .000000 .000000 3 N 1 S .383366 -.035435 .069346 .000000 .000000 4 N 1 X .000000 .000000 .000000 -.375097 .011470 5 N 1 Y 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.085729 -.537493 25 F 3 X -.029773 .119093 .133854 .073955 .005839 26 F 3 Y -.029761 -.026459 -.082243 .190910 .052840 27 F 3 Z -.004196 .115203 -.134444 .034507 -.254719 28 H 4 S .182622 .170952 .015299 .000000 .000000 29 H 4 S -.009618 .105640 .024782 .000000 .000000 11 12 13 14 15 -.6516 -.6514 -.5179 .1851 .2127 A A A A A 1 N 1 S -.021548 .000000 .076479 .132480 .000000 2 N 1 S .049419 .000000 -.188577 -.243780 .000000 3 N 1 S .090435 .000000 -.278483 -1.516429 .000000 4 N 1 X .000000 -.153742 .000000 .000000 .601704 5 N 1 Y -.297439 .000000 .185410 -.150546 .000000 6 N 1 Z .089695 .000000 .580872 -.299229 .000000 7 N 1 X .000000 .030618 .000000 .000000 .951705 8 N 1 Y -.027945 .000000 .089549 -.063437 .000000 9 N 1 Z -.000888 .000000 .237437 -.652854 .000000 10 F 2 S -.008587 .007469 -.001875 -.027653 -.052851 11 F 2 S .028250 -.028349 .011706 .036987 .088353 12 F 2 S .001476 .008546 -.017358 .278530 .492464 13 F 2 X .000245 .493324 .031963 .222471 .155639 14 F 2 Y .450955 .239166 -.112539 -.114807 -.262780 15 F 2 Z -.173121 .042541 -.320618 -.016431 -.053490 16 F 2 X -.006452 .248426 .007199 .269906 .212758 17 F 2 Y .230721 .100323 -.062976 -.150122 -.305882 18 F 2 Z -.082627 .016521 -.179342 .010070 -.086750 19 F 3 S -.008587 -.007469 -.001875 -.027653 .052851 20 F 3 S .028250 .028349 .011706 .036987 -.088353 21 F 3 S .001476 -.008546 -.017358 .278530 -.492464 22 F 3 X -.000245 .493324 -.031963 -.222471 .155639 23 F 3 Y .450955 -.239166 -.112539 -.114807 .262780 24 F 3 Z -.173121 -.042541 -.320618 -.016431 .053490 25 F 3 X .006452 .248426 -.007199 -.269906 .212758 26 F 3 Y .230721 -.100323 -.062976 -.150122 .305882 27 F 3 Z -.082627 -.016521 -.179342 .010070 .086750 28 H 4 S .184834 .000000 .125278 .049799 .000000 29 H 4 S .135699 .000000 .057261 1.601195 .000000 16 17 18 19 20 .2234 .6048 .6296 .6674 .9957 A A A A A 1 N 1 S -.039431 .000293 .000000 -.044517 .021430 2 N 1 S .145154 -.208496 .000000 .231108 .168641 3 N 1 S -.161970 .720942 .000000 .215125 -.656936 4 N 1 X .000000 .000000 -.914787 .000000 .000000 5 N 1 Y .557364 -.716848 .000000 .365654 .148524 6 N 1 Z -.112135 -.460997 .000000 -.694786 -.316830 7 N 1 X .000000 .000000 1.443609 .000000 .000000 8 N 1 Y .960144 1.338976 .000000 -.980199 -.244088 9 N 1 Z -.361973 .667474 .000000 1.495864 .226752 10 F 2 S .050100 .011786 -.009521 -.009868 -.035346 11 F 2 S -.094439 .059435 -.045420 .013725 .183174 12 F 2 S -.415977 -.555485 .501152 .183580 .085523 13 F 2 X -.249152 .133511 -.232245 -.053878 -.119390 14 F 2 Y .090422 -.140535 .080592 .094255 -.037837 15 F 2 Z .040126 -.063822 .037145 -.107786 .405699 16 F 2 X -.320319 -.310092 .084961 .101585 .292176 17 F 2 Y .092427 .041431 -.170821 .027581 -.077350 18 F 2 Z .091018 -.016381 -.061506 -.164600 -.530396 19 F 3 S .050100 .011786 .009521 -.009868 -.035346 20 F 3 S -.094439 .059435 .045420 .013725 .183174 21 F 3 S -.415977 -.555485 -.501152 .183580 .085523 22 F 3 X .249152 -.133511 -.232245 .053878 .119390 23 F 3 Y .090422 -.140535 -.080592 .094255 -.037837 24 F 3 Z .040126 -.063822 -.037145 -.107786 .405699 25 F 3 X .320319 .310092 .084961 -.101585 -.292176 26 F 3 Y .092427 .041431 .170821 .027581 -.077350 27 F 3 Z .091018 -.016381 .061506 -.164600 -.530396 28 H 4 S .049557 .091506 .000000 -.163761 .905289 29 H 4 S 1.287368 -.066077 .000000 -.859293 -.563820 21 22 23 24 25 1.0126 1.0877 1.0919 1.1490 1.1816 A A A A A 1 N 1 S .006684 .000000 .035391 .000000 .055832 2 N 1 S -.044671 .000000 -.750088 .000000 -.593672 3 N 1 S -.117993 .000000 2.336672 .000000 .558302 4 N 1 X .000000 .007931 .000000 .292705 .000000 5 N 1 Y -.054086 .000000 .470674 .000000 .173553 6 N 1 Z -.007326 .000000 -.130776 .000000 -.211660 7 N 1 X .000000 .045165 .000000 .087019 .000000 8 N 1 Y -.447036 .000000 -.410887 .000000 .090072 9 N 1 Z -.059851 .000000 .649758 .000000 -.440376 10 F 2 S -.000531 -.001834 .031472 -.038573 -.015198 11 F 2 S -.039601 .000761 -.121929 .236995 .117744 12 F 2 S .176577 .025168 -.204133 -.082853 -.127004 13 F 2 X -.427645 -.027822 .332132 -.297241 -.097902 14 F 2 Y -.416036 .164777 -.331774 .474882 .199206 15 F 2 Z -.129797 -.587165 .002403 .146020 -.369029 16 F 2 X .594953 .048143 -.657283 .531841 .122917 17 F 2 Y .503913 -.232406 .683522 -.725573 -.340380 18 F 2 Z .150401 .787391 -.009496 -.219952 .663261 19 F 3 S -.000531 .001834 .031472 .038573 -.015198 20 F 3 S -.039601 -.000761 -.121929 -.236995 .117744 21 F 3 S .176577 -.025168 -.204133 .082853 -.127004 22 F 3 X .427645 -.027822 -.332132 -.297241 .097902 23 F 3 Y -.416036 -.164777 -.331774 -.474882 .199206 24 F 3 Z -.129797 .587165 .002403 -.146020 -.369029 25 F 3 X -.594953 .048143 .657283 .531841 -.122917 26 F 3 Y .503913 .232406 .683522 .725573 -.340380 27 F 3 Z .150401 -.787391 -.009496 .219952 .663261 28 H 4 S -.050303 .000000 .305677 .000000 .872007 29 H 4 S -.060854 .000000 -1.179209 .000000 -.742032 26 27 28 29 1.2696 1.4285 2.1856 2.3902 A A A A 1 N 1 S .000000 .046554 .000000 -.051323 2 N 1 S .000000 -1.629714 .000000 -.947637 3 N 1 S .000000 2.605470 .000000 3.357506 4 N 1 X .161254 .000000 -.320678 .000000 5 N 1 Y .000000 -.039226 .000000 .219546 6 N 1 Z .000000 -.086699 .000000 .129321 7 N 1 X -.717598 .000000 -.753735 .000000 8 N 1 Y .000000 -.294635 .000000 .819513 9 N 1 Z .000000 1.214810 .000000 .791911 10 F 2 S -.009834 .044166 -.087415 -.065874 11 F 2 S .120304 -.311970 1.266198 1.306606 12 F 2 S -.308128 -.062128 -1.723534 -2.343430 13 F 2 X -.495515 -.222308 .166967 .005090 14 F 2 Y -.333177 .189598 -.111026 -.029134 15 F 2 Z -.071974 .206528 -.032126 .034797 16 F 2 X .806076 .095216 -.499789 -.709434 17 F 2 Y .615407 -.096413 .430410 .470571 18 F 2 Z .138273 -.458088 .116367 -.069014 19 F 3 S .009834 .044166 .087415 -.065874 20 F 3 S -.120304 -.311970 -1.266198 1.306606 21 F 3 S .308128 -.062128 1.723534 -2.343430 22 F 3 X -.495515 .222308 .166967 -.005090 23 F 3 Y .333177 .189598 .111026 -.029134 24 F 3 Z .071974 .206528 .032126 .034797 25 F 3 X .806076 -.095216 -.499789 .709434 26 F 3 Y -.615407 -.096413 -.430410 .470571 27 F 3 Z -.138273 -.458088 -.116367 -.069014 28 H 4 S .000000 -.376269 .000000 -.604142 29 H 4 S .000000 -1.266389 .000000 -.310181 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 2.99 TOTAL CPU TIME = 3.1 ( .1 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 78.75% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -503.0559367924 TWO ELECTRON ENERGY = 173.6886113629 NUCLEAR REPULSION ENERGY = 75.6264088392 ------------------ TOTAL ENERGY = -253.7409165903 ELECTRON-ELECTRON POTENTIAL ENERGY = 173.6886113629 NUCLEUS-ELECTRON POTENTIAL ENERGY = -756.9247065377 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 75.6264088392 ------------------ TOTAL POTENTIAL ENERGY = -507.6096863356 TOTAL KINETIC ENERGY = 253.8687697453 VIRIAL RATIO (V/T) = 1.9994963809 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 N 1 S 1.99970 1.99172 2 N 1 S .92824 .82296 3 N 1 S .79217 .61554 4 N 1 X .57041 .52164 5 N 1 Y .77518 .71296 6 N 1 Z 1.30637 1.21030 7 N 1 X .01651 .21825 8 N 1 Y .08814 .27623 9 N 1 Z .34468 .43920 10 F 2 S 2.00014 1.99501 11 F 2 S 1.01862 .99082 12 F 2 S .95250 .84390 13 F 2 X 1.14759 1.09314 14 F 2 Y 1.27825 1.22072 15 F 2 Z 1.46615 1.41047 16 F 2 X .42725 .52846 17 F 2 Y .47164 .55406 18 F 2 Z .51230 .57262 19 F 3 S 2.00014 1.99501 20 F 3 S 1.01862 .99082 21 F 3 S .95250 .84390 22 F 3 X 1.14759 1.09314 23 F 3 Y 1.27825 1.22072 24 F 3 Z 1.46615 1.41047 25 F 3 X .42725 .52846 26 F 3 Y .47164 .55406 27 F 3 Z .51230 .57262 28 H 4 S .52461 .51390 29 H 4 S .10508 .25889 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 1 6.3543680 2 .0854659 9.2825130 3 .0854659 -.0492483 9.2825130 4 .2961048 -.0442790 -.0442790 .4221451 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 N 6.821405 .178595 6.808801 .191199 2 F 9.274452 -.274452 9.209208 -.209208 3 F 9.274452 -.274452 9.209208 -.209208 4 H .629692 .370308 .772783 .227217 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .000000 -.038901 .010318 .00 (A.U.) DX DY DZ /D/ (DEBYE) .000000 -2.182501 1.608402 2.711138 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = .05 TOTAL CPU TIME = 3.2 ( .1 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 80.00% --------------------------------------------- ATOMIC ORBITAL BASIS CI-SINGLES ENERGY PROGRAM WRITTEN BY SIMON P. WEBB --------------------------------------------- # CORE ORBITALS = 3 # OCCUPIED ORBITALS = 10 # MOLECULAR ORBITALS = 29 # BASIS FUNCTIONS = 29 NUMBER OF CIS SPIN-ADAPTED ANTISYMMETRIZED PRODUCTS (SAPS) IS 160 APPROXIMATING CIS HAMILTONIAN DIAGONAL ELEMENTS USING ONLY ORBITAL ENERGIES -CIS- HAM. DIAGONAL ELEMENTS TOOK .000 SECONDS MIN MEMORY REQ. FOR CIS ENERGY FOCK-LIKE BUILDS = 1682 WORDS MEMORY REQ. FOR SINGLE BATCH BUILDS = 33640 WORDS MEMORY AVAILABLE = 923555 WORDS SINGLE BATCH ENERGY CALCULATION WILL BE PERFORMED UNIT VECTOR GUESS AT CIS COEFFICIENTS ... ----------------------------------------------------------------- USING DAVIDSON ALGORITHM TO FIND CIS EIGENVALUES AND EIGENVECTORS ----------------------------------------------------------------- NUMBER OF STATES REQUESTED = 10 NUMBER OF GUESS VECTORS = 20 MAX. NUMB. OF EXPAN. VECS. = 80 MAX. NUMB. OF ITERATIONS = 50 CONVERGENCE CRITERION = 1.0E-05 STARTING DAVIDSON ITERATIONS STATE ITERATION ENERGY RESIDUE NORM 1 1 -253.4222169541 .13536456 2 1 -253.4182229133 .13156930 3 1 -253.3179572990 .10173968 4 1 -253.3127606868 .15874355 5 1 -253.2987896842 .16330337 6 1 -253.2641520444 .15278840 7 1 -253.2433049511 .15638831 8 1 -253.1875538320 .11641034 9 1 -253.1608610167 .10649406 10 1 -253.1407912466 .08870585 1 2 -253.4476069707 .03276692 2 2 -253.4463932751 .03629042 3 2 -253.3461450069 .03087684 4 2 -253.3370355973 .04089725 5 2 -253.3299657771 .02265075 6 2 -253.2962925561 .03467435 7 2 -253.2772252846 .04426097 8 2 -253.2069117525 .03615759 9 2 -253.1763885658 .03354356 10 2 -253.1527715651 .03184602 1 3 -253.4485707668 .00421256 2 3 -253.4475161612 .00614671 3 3 -253.3469931511 .00306880 4 3 -253.3396890047 .01203545 5 3 -253.3305550732 .00452012 6 3 -253.2976221462 .00799611 7 3 -253.2806063590 .01402646 8 3 -253.2103427657 .01379904 9 3 -253.1779710835 .01513387 10 3 -253.1547040312 .01089514 1 4 -253.4485853540 .00046654 2 4 -253.4475621401 .00134108 3 4 -253.3470090702 .00120997 4 4 -253.3399447035 .00352868 5 4 -253.3305784197 .00091026 6 4 -253.2977438548 .00360577 7 4 -253.2809406898 .00404980 8 4 -253.2106776571 .00350625 9 4 -253.1788421682 .01446270 10 4 -253.1549052292 .00562315 1 5 -253.4485855514 .00005080 2 5 -253.4475645494 .00024898 3 5 -253.3470108293 .00017185 4 5 -253.3399527103 .00024648 5 5 -253.3305790983 .00009342 6 5 -253.2977647809 .00095934 7 5 -253.2809528819 .00035331 8 5 -253.2106914771 .00053220 9 5 -253.1798457322 .01361904 10 5 -253.1549640243 .00221277 1 6 -253.4485855532 .00000468 2 6 -253.4475646034 .00002419 3 6 -253.3470108600 .00002186 4 6 -253.3399527613 .00003287 5 6 -253.3305791057 .00001051 6 6 -253.2977659163 .00013626 7 6 -253.2809529862 .00003802 8 6 -253.2106917213 .00008237 9 6 -253.1803784052 .00570495 10 6 -253.1581668474 .02470277 1 7 -253.4485855532 .00000032 2 7 -253.4475646038 .00000268 3 7 -253.3470108605 .00000278 4 7 -253.3399527622 .00000371 5 7 -253.3305791058 .00000093 6 7 -253.2977659347 .00002099 7 7 -253.2809529873 .00000354 8 7 -253.2106917272 .00000969 9 7 -253.1804285889 .00184017 10 7 -253.1591913151 .00964314 1 8 -253.4485855532 .00000004 2 8 -253.4475646038 .00000024 3 8 -253.3470108605 .00000033 4 8 -253.3399527622 .00000040 5 8 -253.3305791058 .00000011 6 8 -253.2977659351 .00000225 7 8 -253.2809529873 .00000048 8 8 -253.2106917273 .00000124 9 8 -253.1804356487 .00042905 10 8 -253.1594976750 .00415061 1 9 -253.4485855532 .00000001 2 9 -253.4475646038 .00000003 3 9 -253.3470108605 .00000004 4 9 -253.3399527622 .00000006 5 9 -253.3305791058 .00000002 6 9 -253.2977659351 .00000037 7 9 -253.2809529873 .00000009 8 9 -253.2106917273 .00000019 9 9 -253.1804358423 .00008675 10 9 -253.1595153854 .00089943 1 10 -253.4485855532 .00000000 2 10 -253.4475646038 .00000000 3 10 -253.3470108605 .00000000 4 10 -253.3399527622 .00000001 5 10 -253.3305791058 .00000000 6 10 -253.2977659351 .00000004 7 10 -253.2809529873 .00000001 8 10 -253.2106917273 .00000002 9 10 -253.1804358510 .00002277 10 10 -253.1595164688 .00034198 1 11 -253.4485855532 .00000000 2 11 -253.4475646038 .00000000 3 11 -253.3470108605 .00000000 4 11 -253.3399527622 .00000000 5 11 -253.3305791058 .00000000 6 11 -253.2977659351 .00000001 7 11 -253.2809529873 .00000000 8 11 -253.2106917273 .00000000 9 11 -253.1804358531 .00001687 10 11 -253.1595171561 .00035043 1 12 -253.4485855532 .00000000 2 12 -253.4475646038 .00000000 3 12 -253.3470108605 .00000000 4 12 -253.3399527622 .00000000 5 12 -253.3305791058 .00000000 6 12 -253.2977659351 .00000000 7 12 -253.2809529873 .00000000 8 12 -253.2106917273 .00000000 9 12 -253.1804358535 .00000405 10 12 -253.1595173090 .00009465 1 13 -253.4485855532 .00000000 2 13 -253.4475646038 .00000000 3 13 -253.3470108605 .00000000 4 13 -253.3399527622 .00000000 5 13 -253.3305791058 .00000000 6 13 -253.2977659351 .00000000 7 13 -253.2809529873 .00000000 8 13 -253.2106917273 .00000000 9 13 -253.1804358535 .00000093 10 13 -253.1595173217 .00002649 1 14 -253.4485855532 .00000000 2 14 -253.4475646038 .00000000 3 14 -253.3470108605 .00000000 4 14 -253.3399527622 .00000000 5 14 -253.3305791058 .00000000 6 14 -253.2977659351 .00000000 7 14 -253.2809529873 .00000000 8 14 -253.2106917273 .00000000 9 14 -253.1804358535 .00000022 10 14 -253.1595173229 .00000737 ALL STATES CONVERGED IN 14 ITERATIONS CONVERGED STATE 1 ENERGY= -253.4485855532 CONVERGED STATE 2 ENERGY= -253.4475646038 CONVERGED STATE 3 ENERGY= -253.3470108605 CONVERGED STATE 4 ENERGY= -253.3399527622 CONVERGED STATE 5 ENERGY= -253.3305791058 CONVERGED STATE 6 ENERGY= -253.2977659351 CONVERGED STATE 7 ENERGY= -253.2809529873 CONVERGED STATE 8 ENERGY= -253.2106917273 CONVERGED STATE 9 ENERGY= -253.1804358535 CONVERGED STATE 10 ENERGY= -253.1595173229 -------------------------------------------------------- RESULTS FROM SPIN-ADAPTED ANTISYMMETRIZED PRODUCT (SAPS) BASED ATOMIC ORBITAL CI-SINGLES ENERGY CALCULATION -------------------------------------------------------- PRINTING CIS COEFFICIENTS LARGER THAN .050000 RHF REFERENCE ENERGY = -253.7409165903 EXCITED STATE 1 ENERGY= -253.4485855532 S = .0 SPACE SYM = A ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 10 15 -.20521707 10 18 .06453098 11 14 .07053704 11 16 -.07706058 12 15 -.07331218 13 14 .64270124 13 16 -.69152669 13 17 .16245059 13 19 -.07595312 ---------------------------------------------- EXCITED STATE 2 ENERGY= -253.4475646038 S = .0 SPACE SYM = A ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 7 15 .06694544 10 14 -.15567492 10 16 .16328222 11 15 .11314945 12 14 -.08411215 12 16 .09415323 13 15 .92694020 13 18 -.21670905 ---------------------------------------------- EXCITED STATE 3 ENERGY= -253.3470108605 S = .0 SPACE SYM = A ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 7 15 -.11897473 8 15 -.19411062 8 18 .05696734 9 14 -.16453058 9 16 .15331317 10 14 -.15220659 10 16 .15985049 11 15 .53839666 11 18 -.12520122 12 14 .49439566 12 16 -.51156080 12 17 .12084726 12 23 .05591595 ---------------------------------------------- EXCITED STATE 4 ENERGY= -253.3399527622 S = .0 SPACE SYM = A ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 7 14 .13664200 7 16 -.14984586 8 14 .15198089 8 16 -.17987518 8 17 .05009792 9 15 .14966164 10 15 .19944784 10 18 -.05082904 11 14 -.48357495 11 16 .47519626 11 17 -.10792455 12 15 -.55668196 12 18 .13204154 12 24 .05269765 13 14 .13325789 ---------------------------------------------- EXCITED STATE 5 ENERGY= -253.3305791058 S = .0 SPACE SYM = A ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 8 14 -.08067642 8 16 -.07056532 11 14 .06286296 11 16 -.10631933 13 14 .70854243 13 16 .66753626 13 19 .06304443 13 23 .05834883 ---------------------------------------------- EXCITED STATE 6 ENERGY= -253.2977659351 S = .0 SPACE SYM = A ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 7 15 .22074460 7 18 -.07254502 8 15 -.42557920 8 18 .12508448 9 14 -.07237902 9 16 .08349194 10 14 .52904484 10 16 -.54952498 10 17 .12455664 10 23 .05723082 11 15 -.14128798 12 14 .17910884 12 16 -.15207328 13 15 .21645922 ---------------------------------------------- EXCITED STATE 7 ENERGY= -253.2809529873 S = .0 SPACE SYM = A ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 7 14 .12885008 7 16 -.16121013 8 14 -.37945581 8 16 .38196639 8 17 -.10415512 9 15 -.14005628 10 15 .55360786 10 18 -.12133455 10 24 -.05071583 11 14 -.22797246 11 16 .18500773 12 15 .39460041 12 18 -.05074275 13 14 .18223906 13 16 -.13200181 ---------------------------------------------- EXCITED STATE 8 ENERGY= -253.2106917273 S = .0 SPACE SYM = A ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 6 14 .05169772 7 14 .26209882 7 16 -.14262329 7 17 .06886966 8 14 -.12190752 8 16 .16134277 9 15 -.05885503 10 15 .38605912 11 14 .56031823 11 16 -.23108783 12 15 -.55496577 13 17 .08849346 13 19 .07567567 ---------------------------------------------- EXCITED STATE 9 ENERGY= -253.1804358535 S = .0 SPACE SYM = A ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 7 15 -.36699120 7 18 .09333067 8 15 -.29212441 9 14 -.14527154 9 16 .17618434 10 14 -.27310379 10 16 .17295773 11 15 -.71027287 11 18 .06984442 12 14 .27518987 12 21 .05405099 13 15 .05694120 ---------------------------------------------- EXCITED STATE 10 ENERGY= -253.1595173229 S = .0 SPACE SYM = A ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 6 15 -.08273187 7 15 .13550316 8 15 .16394570 9 14 -.59301921 9 16 .68041572 9 17 -.10318513 9 21 .05818030 10 14 .07237927 10 16 .05540104 10 20 .05716563 11 18 -.05697775 12 14 -.26212539 12 16 .05524871 12 17 -.06776134 12 21 -.08570633 13 22 .05155912 ---------------------------------------------- --------------------------------------------------------------------- CI-SINGLES EXCITATION ENERGIES STATE HARTREE EV KCAL/MOL CM-1 NM --------------------------------------------------------------------- 1A .2923310370 7.9547 183.4405 64159.25 155.86 1A .2933519864 7.9825 184.0812 64383.32 155.32 1A .3939057298 10.7187 247.1796 86452.31 115.67 1A .4009638281 10.9108 251.6086 88001.39 113.63 1A .4103374845 11.1659 257.4907 90058.67 111.04 1A .4431506552 12.0587 278.0813 97260.33 102.82 1A .4599636029 12.5162 288.6316 100950.34 99.06 1A .5302248630 14.4282 332.7212 116370.91 85.93 1A .5604807368 15.2515 351.7070 123011.30 81.29 1A .5813992674 15.8207 364.8336 127602.39 78.37 -CIS- ENERGY TOOK 4.470 SECONDS --------------------------------------------------------------------- CIS TRANSITION DIPOLE MOMENTS AND EXPECTATION VALUES OF DIPOLE MOMENTS --------------------------------------------------------------------- GROUND STATE (SCF) DIPOLE= .000000 -2.182501 1.608402 DEBYE TRANSITION FROM THE GROUND STATE TO EXCITED STATE 1 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -253.7409165903 -253.4485855532 EXCITATION ENERGY = 1.9234E+15 [1/SEC] = 64159.25 [1/CM] = 7.95 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 .312165 -.016270 .312588 E*BOHR TRANSITION DIPOLE = .000000 .793450 -.041353 .794527 DEBYE OSCILLATOR STRENGTH = .019043 EINSTEIN COEFFICIENTS: A= 5.2287E+07 1/SEC; B= 3.9655E+07 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 2 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -253.7409165903 -253.4475646038 EXCITATION ENERGY = 1.9302E+15 [1/SEC] = 64383.32 [1/CM] = 7.98 [EV] X Y Z NORM TRANSITION DIPOLE = -.436690 .000000 .000000 .436690 E*BOHR TRANSITION DIPOLE = -1.109963 .000000 .000000 1.109963 DEBYE OSCILLATOR STRENGTH = .037294 EINSTEIN COEFFICIENTS: A= 1.0312E+08 1/SEC; B= 7.7393E+07 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 3 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -253.7409165903 -253.3470108605 EXCITATION ENERGY = 2.5918E+15 [1/SEC] = 86452.31 [1/CM] = 10.72 [EV] X Y Z NORM TRANSITION DIPOLE = -.055513 .000000 .000000 .055513 E*BOHR TRANSITION DIPOLE = -.141101 .000000 .000000 .141101 DEBYE OSCILLATOR STRENGTH = .000809 EINSTEIN COEFFICIENTS: A= 4.0345E+06 1/SEC; B= 1.2507E+06 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 4 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -253.7409165903 -253.3399527622 EXCITATION ENERGY = 2.6382E+15 [1/SEC] = 88001.39 [1/CM] = 10.91 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 .198275 .051989 .204977 E*BOHR TRANSITION DIPOLE = .000000 .503968 .132143 .521004 DEBYE OSCILLATOR STRENGTH = .011231 EINSTEIN COEFFICIENTS: A= 5.8017E+07 1/SEC; B= 1.7052E+07 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 5 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -253.7409165903 -253.3305791058 EXCITATION ENERGY = 2.6999E+15 [1/SEC] = 90058.67 [1/CM] = 11.17 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 -.399181 .467416 .614673 E*BOHR TRANSITION DIPOLE = .000000 -1.014624 1.188063 1.562356 DEBYE OSCILLATOR STRENGTH = .103357 EINSTEIN COEFFICIENTS: A= 5.5916E+08 1/SEC; B= 1.5334E+08 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 6 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -253.7409165903 -253.2977659351 EXCITATION ENERGY = 2.9158E+15 [1/SEC] = 97260.33 [1/CM] = 12.06 [EV] X Y Z NORM TRANSITION DIPOLE = -.417450 .000000 .000000 .417450 E*BOHR TRANSITION DIPOLE = -1.061059 .000000 .000000 1.061059 DEBYE OSCILLATOR STRENGTH = .051484 EINSTEIN COEFFICIENTS: A= 3.2485E+08 1/SEC; B= 7.0724E+07 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 7 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -253.7409165903 -253.2809529873 EXCITATION ENERGY = 3.0264E+15 [1/SEC] = 100950.34 [1/CM] = 12.52 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 .383740 -.065838 .389347 E*BOHR TRANSITION DIPOLE = .000000 .975377 -.167344 .989629 DEBYE OSCILLATOR STRENGTH = .046484 EINSTEIN COEFFICIENTS: A= 3.1599E+08 1/SEC; B= 6.1522E+07 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 8 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -253.7409165903 -253.2106917273 EXCITATION ENERGY = 3.4887E+15 [1/SEC] = 116370.91 [1/CM] = 14.43 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 -.690320 -.059336 .692865 E*BOHR TRANSITION DIPOLE = .000000 -1.754631 -.150819 1.761101 DEBYE OSCILLATOR STRENGTH = .169694 EINSTEIN COEFFICIENTS: A= 1.5329E+09 1/SEC; B= 1.9483E+08 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 9 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -253.7409165903 -253.1804358535 EXCITATION ENERGY = 3.6878E+15 [1/SEC] = 123011.30 [1/CM] = 15.25 [EV] X Y Z NORM TRANSITION DIPOLE = -.970951 .000000 .000000 .970951 E*BOHR TRANSITION DIPOLE = -2.467929 .000000 .000000 2.467929 DEBYE OSCILLATOR STRENGTH = .352260 EINSTEIN COEFFICIENTS: A= 3.5555E+09 1/SEC; B= 3.8261E+08 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 10 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -253.7409165903 -253.1595173229 EXCITATION ENERGY = 3.8254E+15 [1/SEC] = 127602.39 [1/CM] = 15.82 [EV] X Y Z NORM TRANSITION DIPOLE = 1.357149 .000000 .000000 1.357149 E*BOHR TRANSITION DIPOLE = 3.449556 .000000 .000000 3.449556 DEBYE OSCILLATOR STRENGTH = .713902 EINSTEIN COEFFICIENTS: A= 7.7536E+09 1/SEC; B= 7.4750E+08 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 1 STATE MULTIPLICITY = 1 STATE ENERGY = -253.4485855532 X Y Z NORM STATE DIPOLE = .000000 -1.171176 .334804 1.218091 E*BOHR STATE DIPOLE = .000000 -2.976855 .850994 3.096103 DEBYE TRANSITION BETWEEN EXCITED STATES 1 AND 2 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.4485855532 -253.4475646038 TRANSITION ENERGY = 6.7175E+12 [1/SEC] = 224.07 [1/CM] = .03 [EV] X Y Z NORM TRANSITION DIPOLE = -.250864 .000000 .000000 .250864 E*BOHR TRANSITION DIPOLE = -.637638 .000000 .000000 .637638 DEBYE OSCILLATOR STRENGTH = .000043 EINSTEIN COEFFICIENTS: A= 1.4346E+00 1/SEC; B= 2.5541E+07 SEC/G TRANSITION BETWEEN EXCITED STATES 1 AND 3 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.4485855532 -253.3470108605 TRANSITION ENERGY = 6.6833E+14 [1/SEC] = 22293.07 [1/CM] = 2.76 [EV] X Y Z NORM TRANSITION DIPOLE = .053777 .000000 .000000 .053777 E*BOHR TRANSITION DIPOLE = .136690 .000000 .000000 .136690 DEBYE OSCILLATOR STRENGTH = .000196 EINSTEIN COEFFICIENTS: A= 6.4921E+04 1/SEC; B= 1.1737E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 1 AND 4 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.4485855532 -253.3399527622 TRANSITION ENERGY = 7.1477E+14 [1/SEC] = 23842.14 [1/CM] = 2.96 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 -.020713 .113152 .115033 E*BOHR TRANSITION DIPOLE = .000000 -.052647 .287607 .292386 DEBYE OSCILLATOR STRENGTH = .000958 EINSTEIN COEFFICIENTS: A= 3.6337E+05 1/SEC; B= 5.3703E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 1 AND 5 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.4485855532 -253.3305791058 TRANSITION ENERGY = 7.7645E+14 [1/SEC] = 25899.42 [1/CM] = 3.21 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 -.324066 .234342 .399919 E*BOHR TRANSITION DIPOLE = .000000 -.823701 .595643 1.016501 DEBYE OSCILLATOR STRENGTH = .012582 EINSTEIN COEFFICIENTS: A= 5.6297E+06 1/SEC; B= 6.4908E+07 SEC/G TRANSITION BETWEEN EXCITED STATES 1 AND 6 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.4485855532 -253.2977659351 TRANSITION ENERGY = 9.9235E+14 [1/SEC] = 33101.08 [1/CM] = 4.10 [EV] X Y Z NORM TRANSITION DIPOLE = -1.095656 .000000 .000000 1.095656 E*BOHR TRANSITION DIPOLE = -2.784901 .000000 .000000 2.784901 DEBYE OSCILLATOR STRENGTH = .120702 EINSTEIN COEFFICIENTS: A= 8.8216E+07 1/SEC; B= 4.8720E+08 SEC/G TRANSITION BETWEEN EXCITED STATES 1 AND 7 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.4485855532 -253.2809529873 TRANSITION ENERGY = 1.1030E+15 [1/SEC] = 36791.10 [1/CM] = 4.56 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 .722519 .342915 .799765 E*BOHR TRANSITION DIPOLE = .000000 1.836473 .871609 2.032815 DEBYE OSCILLATOR STRENGTH = .071481 EINSTEIN COEFFICIENTS: A= 6.4540E+07 1/SEC; B= 2.5959E+08 SEC/G TRANSITION BETWEEN EXCITED STATES 1 AND 8 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.4485855532 -253.2106917273 TRANSITION ENERGY = 1.5653E+15 [1/SEC] = 52211.66 [1/CM] = 6.47 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 .330764 .054470 .335219 E*BOHR TRANSITION DIPOLE = .000000 .840725 .138451 .852049 DEBYE OSCILLATOR STRENGTH = .017822 EINSTEIN COEFFICIENTS: A= 3.2407E+07 1/SEC; B= 4.5605E+07 SEC/G TRANSITION BETWEEN EXCITED STATES 1 AND 9 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.4485855532 -253.1804358535 TRANSITION ENERGY = 1.7643E+15 [1/SEC] = 58852.06 [1/CM] = 7.30 [EV] X Y Z NORM TRANSITION DIPOLE = .070063 .000000 .000000 .070063 E*BOHR TRANSITION DIPOLE = .178084 .000000 .000000 .178084 DEBYE OSCILLATOR STRENGTH = .000878 EINSTEIN COEFFICIENTS: A= 2.0274E+06 1/SEC; B= 1.9922E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 1 AND 10 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.4485855532 -253.1595173229 TRANSITION ENERGY = 1.9020E+15 [1/SEC] = 63443.14 [1/CM] = 7.87 [EV] X Y Z NORM TRANSITION DIPOLE = -.201672 .000000 .000000 .201672 E*BOHR TRANSITION DIPOLE = -.512602 .000000 .000000 .512602 DEBYE OSCILLATOR STRENGTH = .007838 EINSTEIN COEFFICIENTS: A= 2.1043E+07 1/SEC; B= 1.6506E+07 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 2 STATE MULTIPLICITY = 1 STATE ENERGY = -253.4475646038 X Y Z NORM STATE DIPOLE = .000000 -.879251 .439495 .982975 E*BOHR STATE DIPOLE = .000000 -2.234852 1.117095 2.498492 DEBYE TRANSITION BETWEEN EXCITED STATES 2 AND 3 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.4475646038 -253.3470108605 TRANSITION ENERGY = 6.6161E+14 [1/SEC] = 22069.00 [1/CM] = 2.74 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 .042405 -.047508 .063680 E*BOHR TRANSITION DIPOLE = .000000 .107783 -.120754 .161860 DEBYE OSCILLATOR STRENGTH = .000272 EINSTEIN COEFFICIENTS: A= 8.8313E+04 1/SEC; B= 1.6457E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 2 AND 4 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.4475646038 -253.3399527622 TRANSITION ENERGY = 7.0805E+14 [1/SEC] = 23618.07 [1/CM] = 2.93 [EV] X Y Z NORM TRANSITION DIPOLE = -.076999 .000000 .000000 .076999 E*BOHR TRANSITION DIPOLE = -.195713 .000000 .000000 .195713 DEBYE OSCILLATOR STRENGTH = .000425 EINSTEIN COEFFICIENTS: A= 1.5826E+05 1/SEC; B= 2.4062E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 2 AND 5 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.4475646038 -253.3305791058 TRANSITION ENERGY = 7.6973E+14 [1/SEC] = 25675.35 [1/CM] = 3.18 [EV] X Y Z NORM TRANSITION DIPOLE = .160044 .000000 .000000 .160044 E*BOHR TRANSITION DIPOLE = .406794 .000000 .000000 .406794 DEBYE OSCILLATOR STRENGTH = .001998 EINSTEIN COEFFICIENTS: A= 8.7842E+05 1/SEC; B= 1.0395E+07 SEC/G TRANSITION BETWEEN EXCITED STATES 2 AND 6 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.4475646038 -253.2977659351 TRANSITION ENERGY = 9.8563E+14 [1/SEC] = 32877.01 [1/CM] = 4.08 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 .548062 .239736 .598201 E*BOHR TRANSITION DIPOLE = .000000 1.393045 .609352 1.520488 DEBYE OSCILLATOR STRENGTH = .035736 EINSTEIN COEFFICIENTS: A= 2.5766E+07 1/SEC; B= 1.4523E+08 SEC/G TRANSITION BETWEEN EXCITED STATES 2 AND 7 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.4475646038 -253.2809529873 TRANSITION ENERGY = 1.0963E+15 [1/SEC] = 36567.02 [1/CM] = 4.53 [EV] X Y Z NORM TRANSITION DIPOLE = -.885376 .000000 .000000 .885376 E*BOHR TRANSITION DIPOLE = -2.250420 .000000 .000000 2.250420 DEBYE OSCILLATOR STRENGTH = .087070 EINSTEIN COEFFICIENTS: A= 7.7660E+07 1/SEC; B= 3.1814E+08 SEC/G TRANSITION BETWEEN EXCITED STATES 2 AND 8 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.4475646038 -253.2106917273 TRANSITION ENERGY = 1.5585E+15 [1/SEC] = 51987.59 [1/CM] = 6.45 [EV] X Y Z NORM TRANSITION DIPOLE = -.429805 .000000 .000000 .429805 E*BOHR TRANSITION DIPOLE = -1.092463 .000000 .000000 1.092463 DEBYE OSCILLATOR STRENGTH = .029172 EINSTEIN COEFFICIENTS: A= 5.2591E+07 1/SEC; B= 7.4972E+07 SEC/G TRANSITION BETWEEN EXCITED STATES 2 AND 9 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.4475646038 -253.1804358535 TRANSITION ENERGY = 1.7576E+15 [1/SEC] = 58627.98 [1/CM] = 7.27 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 .005918 .173749 .173850 E*BOHR TRANSITION DIPOLE = .000000 .015043 .441630 .441886 DEBYE OSCILLATOR STRENGTH = .005382 EINSTEIN COEFFICIENTS: A= 1.2341E+07 1/SEC; B= 1.2266E+07 SEC/G TRANSITION BETWEEN EXCITED STATES 2 AND 10 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.4475646038 -253.1595173229 TRANSITION ENERGY = 1.8953E+15 [1/SEC] = 63219.07 [1/CM] = 7.84 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 -.030190 .010737 .032043 E*BOHR TRANSITION DIPOLE = .000000 -.076737 .027291 .081445 DEBYE OSCILLATOR STRENGTH = .000197 EINSTEIN COEFFICIENTS: A= 5.2563E+05 1/SEC; B= 4.1670E+05 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 3 STATE MULTIPLICITY = 1 STATE ENERGY = -253.3470108605 X Y Z NORM STATE DIPOLE = .000000 .041549 .850260 .851274 E*BOHR STATE DIPOLE = .000000 .105608 2.161161 2.163740 DEBYE TRANSITION BETWEEN EXCITED STATES 3 AND 4 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.3470108605 -253.3399527622 TRANSITION ENERGY = 4.6440E+13 [1/SEC] = 1549.07 [1/CM] = .19 [EV] X Y Z NORM TRANSITION DIPOLE = -1.028591 .000000 .000000 1.028591 E*BOHR TRANSITION DIPOLE = -2.614438 .000000 .000000 2.614438 DEBYE OSCILLATOR STRENGTH = .004978 EINSTEIN COEFFICIENTS: A= 7.9685E+03 1/SEC; B= 4.2938E+08 SEC/G TRANSITION BETWEEN EXCITED STATES 3 AND 5 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.3470108605 -253.3305791058 TRANSITION ENERGY = 1.0812E+14 [1/SEC] = 3606.35 [1/CM] = .45 [EV] X Y Z NORM TRANSITION DIPOLE = .103646 .000000 .000000 .103646 E*BOHR TRANSITION DIPOLE = .263444 .000000 .000000 .263444 DEBYE OSCILLATOR STRENGTH = .000118 EINSTEIN COEFFICIENTS: A= 1.0209E+03 1/SEC; B= 4.3598E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 3 AND 6 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.3470108605 -253.2977659351 TRANSITION ENERGY = 3.2402E+14 [1/SEC] = 10808.01 [1/CM] = 1.34 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 .015231 -.006783 .016673 E*BOHR TRANSITION DIPOLE = .000000 .038713 -.017241 .042379 DEBYE OSCILLATOR STRENGTH = .000009 EINSTEIN COEFFICIENTS: A= 7.1111E+02 1/SEC; B= 1.1282E+05 SEC/G TRANSITION BETWEEN EXCITED STATES 3 AND 7 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.3470108605 -253.2809529873 TRANSITION ENERGY = 4.3464E+14 [1/SEC] = 14498.03 [1/CM] = 1.80 [EV] X Y Z NORM TRANSITION DIPOLE = .120703 .000000 .000000 .120703 E*BOHR TRANSITION DIPOLE = .306800 .000000 .000000 .306800 DEBYE OSCILLATOR STRENGTH = .000642 EINSTEIN COEFFICIENTS: A= 8.9958E+04 1/SEC; B= 5.9128E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 3 AND 8 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.3470108605 -253.2106917273 TRANSITION ENERGY = 8.9694E+14 [1/SEC] = 29918.59 [1/CM] = 3.71 [EV] X Y Z NORM TRANSITION DIPOLE = .033805 .000000 .000000 .033805 E*BOHR TRANSITION DIPOLE = .085925 .000000 .000000 .085925 DEBYE OSCILLATOR STRENGTH = .000104 EINSTEIN COEFFICIENTS: A= 6.2011E+04 1/SEC; B= 4.6380E+05 SEC/G TRANSITION BETWEEN EXCITED STATES 3 AND 9 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.3470108605 -253.1804358535 TRANSITION ENERGY = 1.0960E+15 [1/SEC] = 36558.99 [1/CM] = 4.53 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 -.110843 .117356 .161427 E*BOHR TRANSITION DIPOLE = .000000 -.281737 .298291 .410309 DEBYE OSCILLATOR STRENGTH = .002894 EINSTEIN COEFFICIENTS: A= 2.5799E+06 1/SEC; B= 1.0576E+07 SEC/G TRANSITION BETWEEN EXCITED STATES 3 AND 10 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.3470108605 -253.1595173229 TRANSITION ENERGY = 1.2336E+15 [1/SEC] = 41150.07 [1/CM] = 5.10 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 .049222 -.025705 .055530 E*BOHR TRANSITION DIPOLE = .000000 .125110 -.065337 .141143 DEBYE OSCILLATOR STRENGTH = .000385 EINSTEIN COEFFICIENTS: A= 4.3535E+05 1/SEC; B= 1.2514E+06 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 4 STATE MULTIPLICITY = 1 STATE ENERGY = -253.3399527622 X Y Z NORM STATE DIPOLE = .000000 .059031 .815981 .818114 E*BOHR STATE DIPOLE = .000000 .150042 2.074033 2.079453 DEBYE TRANSITION BETWEEN EXCITED STATES 4 AND 5 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.3399527622 -253.3305791058 TRANSITION ENERGY = 6.1676E+13 [1/SEC] = 2057.28 [1/CM] = .26 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 -.088198 .273477 .287347 E*BOHR TRANSITION DIPOLE = .000000 -.224177 .695114 .730369 DEBYE OSCILLATOR STRENGTH = .000516 EINSTEIN COEFFICIENTS: A= 1.4567E+03 1/SEC; B= 3.3510E+07 SEC/G TRANSITION BETWEEN EXCITED STATES 4 AND 6 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.3399527622 -253.2977659351 TRANSITION ENERGY = 2.7758E+14 [1/SEC] = 9258.94 [1/CM] = 1.15 [EV] X Y Z NORM TRANSITION DIPOLE = .033065 .000000 .000000 .033065 E*BOHR TRANSITION DIPOLE = .084043 .000000 .000000 .084043 DEBYE OSCILLATOR STRENGTH = .000031 EINSTEIN COEFFICIENTS: A= 1.7583E+03 1/SEC; B= 4.4370E+05 SEC/G TRANSITION BETWEEN EXCITED STATES 4 AND 7 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.3399527622 -253.2809529873 TRANSITION ENERGY = 3.8820E+14 [1/SEC] = 12948.95 [1/CM] = 1.61 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 .110901 .084723 .139560 E*BOHR TRANSITION DIPOLE = .000000 .281885 .215345 .354729 DEBYE OSCILLATOR STRENGTH = .000766 EINSTEIN COEFFICIENTS: A= 8.5684E+04 1/SEC; B= 7.9046E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 4 AND 8 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.3399527622 -253.2106917273 TRANSITION ENERGY = 8.5050E+14 [1/SEC] = 28369.52 [1/CM] = 3.52 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 -.234329 -.082858 .248546 E*BOHR TRANSITION DIPOLE = .000000 -.595609 -.210605 .631747 DEBYE OSCILLATOR STRENGTH = .005323 EINSTEIN COEFFICIENTS: A= 2.8579E+06 1/SEC; B= 2.5071E+07 SEC/G TRANSITION BETWEEN EXCITED STATES 4 AND 9 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.3399527622 -253.1804358535 TRANSITION ENERGY = 1.0496E+15 [1/SEC] = 35009.91 [1/CM] = 4.34 [EV] X Y Z NORM TRANSITION DIPOLE = -.652863 .000000 .000000 .652863 E*BOHR TRANSITION DIPOLE = -1.659424 .000000 .000000 1.659424 DEBYE OSCILLATOR STRENGTH = .045327 EINSTEIN COEFFICIENTS: A= 3.7059E+07 1/SEC; B= 1.7298E+08 SEC/G TRANSITION BETWEEN EXCITED STATES 4 AND 10 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.3399527622 -253.1595173229 TRANSITION ENERGY = 1.1872E+15 [1/SEC] = 39601.00 [1/CM] = 4.91 [EV] X Y Z NORM TRANSITION DIPOLE = -.378503 .000000 .000000 .378503 E*BOHR TRANSITION DIPOLE = -.962065 .000000 .000000 .962065 DEBYE OSCILLATOR STRENGTH = .017233 EINSTEIN COEFFICIENTS: A= 1.8027E+07 1/SEC; B= 5.8143E+07 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 5 STATE MULTIPLICITY = 1 STATE ENERGY = -253.3305791058 X Y Z NORM STATE DIPOLE = .000000 .446555 -1.194514 1.275255 E*BOHR STATE DIPOLE = .000000 1.135039 -3.036174 3.241399 DEBYE TRANSITION BETWEEN EXCITED STATES 5 AND 6 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.3305791058 -253.2977659351 TRANSITION ENERGY = 2.1590E+14 [1/SEC] = 7201.66 [1/CM] = .89 [EV] X Y Z NORM TRANSITION DIPOLE = .001921 .000000 .000000 .001921 E*BOHR TRANSITION DIPOLE = .004882 .000000 .000000 .004882 DEBYE OSCILLATOR STRENGTH = .000000 EINSTEIN COEFFICIENTS: A= 2.7917E+00 1/SEC; B= 1.4971E+03 SEC/G TRANSITION BETWEEN EXCITED STATES 5 AND 7 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.3305791058 -253.2809529873 TRANSITION ENERGY = 3.2652E+14 [1/SEC] = 10891.67 [1/CM] = 1.35 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 -.142895 .144577 .203276 E*BOHR TRANSITION DIPOLE = .000000 -.363205 .367480 .516681 DEBYE OSCILLATOR STRENGTH = .001367 EINSTEIN COEFFICIENTS: A= 1.0818E+05 1/SEC; B= 1.6770E+07 SEC/G TRANSITION BETWEEN EXCITED STATES 5 AND 8 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.3305791058 -253.2106917273 TRANSITION ENERGY = 7.8882E+14 [1/SEC] = 26312.24 [1/CM] = 3.26 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 .080284 -.004927 .080435 E*BOHR TRANSITION DIPOLE = .000000 .204063 -.012523 .204447 DEBYE OSCILLATOR STRENGTH = .000517 EINSTEIN COEFFICIENTS: A= 2.3880E+05 1/SEC; B= 2.6257E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 5 AND 9 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.3305791058 -253.1804358535 TRANSITION ENERGY = 9.8790E+14 [1/SEC] = 32952.63 [1/CM] = 4.09 [EV] X Y Z NORM TRANSITION DIPOLE = .181414 .000000 .000000 .181414 E*BOHR TRANSITION DIPOLE = .461112 .000000 .000000 .461112 DEBYE OSCILLATOR STRENGTH = .003294 EINSTEIN COEFFICIENTS: A= 2.3861E+06 1/SEC; B= 1.3357E+07 SEC/G TRANSITION BETWEEN EXCITED STATES 5 AND 10 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.3305791058 -253.1595173229 TRANSITION ENERGY = 1.1255E+15 [1/SEC] = 37543.72 [1/CM] = 4.65 [EV] X Y Z NORM TRANSITION DIPOLE = .077140 .000000 .000000 .077140 E*BOHR TRANSITION DIPOLE = .196072 .000000 .000000 .196072 DEBYE OSCILLATOR STRENGTH = .000679 EINSTEIN COEFFICIENTS: A= 6.3804E+05 1/SEC; B= 2.4150E+06 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 6 STATE MULTIPLICITY = 1 STATE ENERGY = -253.2977659351 X Y Z NORM STATE DIPOLE = .000000 -.263361 .669466 .719405 E*BOHR STATE DIPOLE = .000000 -.669402 1.701625 1.828558 DEBYE TRANSITION BETWEEN EXCITED STATES 6 AND 7 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.2977659351 -253.2809529873 TRANSITION ENERGY = 1.1062E+14 [1/SEC] = 3690.02 [1/CM] = .46 [EV] X Y Z NORM TRANSITION DIPOLE = .578350 .000000 .000000 .578350 E*BOHR TRANSITION DIPOLE = 1.470029 .000000 .000000 1.470029 DEBYE OSCILLATOR STRENGTH = .003749 EINSTEIN COEFFICIENTS: A= 3.4052E+04 1/SEC; B= 1.3575E+08 SEC/G TRANSITION BETWEEN EXCITED STATES 6 AND 8 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.2977659351 -253.2106917273 TRANSITION ENERGY = 5.7292E+14 [1/SEC] = 19110.58 [1/CM] = 2.37 [EV] X Y Z NORM TRANSITION DIPOLE = .092581 .000000 .000000 .092581 E*BOHR TRANSITION DIPOLE = .235318 .000000 .000000 .235318 DEBYE OSCILLATOR STRENGTH = .000498 EINSTEIN COEFFICIENTS: A= 1.2121E+05 1/SEC; B= 3.4785E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 6 AND 9 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.2977659351 -253.1804358535 TRANSITION ENERGY = 7.7199E+14 [1/SEC] = 25750.98 [1/CM] = 3.19 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 .016225 .053955 .056342 E*BOHR TRANSITION DIPOLE = .000000 .041241 .137142 .143208 DEBYE OSCILLATOR STRENGTH = .000248 EINSTEIN COEFFICIENTS: A= 1.0983E+05 1/SEC; B= 1.2883E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 6 AND 10 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.2977659351 -253.1595173229 TRANSITION ENERGY = 9.0963E+14 [1/SEC] = 30342.06 [1/CM] = 3.76 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 .006139 -.037172 .037676 E*BOHR TRANSITION DIPOLE = .000000 .015605 -.094483 .095763 DEBYE OSCILLATOR STRENGTH = .000131 EINSTEIN COEFFICIENTS: A= 8.0341E+04 1/SEC; B= 5.7608E+05 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 7 STATE MULTIPLICITY = 1 STATE ENERGY = -253.2809529873 X Y Z NORM STATE DIPOLE = .000000 -.264803 .623456 .677361 E*BOHR STATE DIPOLE = .000000 -.673068 1.584678 1.721693 DEBYE TRANSITION BETWEEN EXCITED STATES 7 AND 8 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.2809529873 -253.2106917273 TRANSITION ENERGY = 4.6230E+14 [1/SEC] = 15420.56 [1/CM] = 1.91 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 .093204 -.012478 .094035 E*BOHR TRANSITION DIPOLE = .000000 .236902 -.031716 .239015 DEBYE OSCILLATOR STRENGTH = .000414 EINSTEIN COEFFICIENTS: A= 6.5698E+04 1/SEC; B= 3.5887E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 7 AND 9 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.2809529873 -253.1804358535 TRANSITION ENERGY = 6.6137E+14 [1/SEC] = 22060.96 [1/CM] = 2.74 [EV] X Y Z NORM TRANSITION DIPOLE = -.093794 .000000 .000000 .093794 E*BOHR TRANSITION DIPOLE = -.238403 .000000 .000000 .238403 DEBYE OSCILLATOR STRENGTH = .000590 EINSTEIN COEFFICIENTS: A= 1.9138E+05 1/SEC; B= 3.5703E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 7 AND 10 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.2809529873 -253.1595173229 TRANSITION ENERGY = 7.9901E+14 [1/SEC] = 26652.05 [1/CM] = 3.30 [EV] X Y Z NORM TRANSITION DIPOLE = -.361300 .000000 .000000 .361300 E*BOHR TRANSITION DIPOLE = -.918339 .000000 .000000 .918339 DEBYE OSCILLATOR STRENGTH = .010568 EINSTEIN COEFFICIENTS: A= 5.0073E+06 1/SEC; B= 5.2978E+07 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 8 STATE MULTIPLICITY = 1 STATE ENERGY = -253.2106917273 X Y Z NORM STATE DIPOLE = .000000 .003172 .720638 .720645 E*BOHR STATE DIPOLE = .000000 .008063 1.831694 1.831711 DEBYE TRANSITION BETWEEN EXCITED STATES 8 AND 9 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.2106917273 -253.1804358535 TRANSITION ENERGY = 1.9907E+14 [1/SEC] = 6640.40 [1/CM] = .82 [EV] X Y Z NORM TRANSITION DIPOLE = .622225 .000000 .000000 .622225 E*BOHR TRANSITION DIPOLE = 1.581550 .000000 .000000 1.581550 DEBYE OSCILLATOR STRENGTH = .007809 EINSTEIN COEFFICIENTS: A= 2.2969E+05 1/SEC; B= 1.5713E+08 SEC/G TRANSITION BETWEEN EXCITED STATES 8 AND 10 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.2106917273 -253.1595173229 TRANSITION ENERGY = 3.3671E+14 [1/SEC] = 11231.48 [1/CM] = 1.39 [EV] X Y Z NORM TRANSITION DIPOLE = .753379 .000000 .000000 .753379 E*BOHR TRANSITION DIPOLE = 1.914914 .000000 .000000 1.914914 DEBYE OSCILLATOR STRENGTH = .019364 EINSTEIN COEFFICIENTS: A= 1.6293E+06 1/SEC; B= 2.3035E+08 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 9 STATE MULTIPLICITY = 1 STATE ENERGY = -253.1804358535 X Y Z NORM STATE DIPOLE = .000000 -.388532 .852417 .936788 E*BOHR STATE DIPOLE = .000000 -.987558 2.166644 2.381096 DEBYE TRANSITION BETWEEN EXCITED STATES 9 AND 10 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -253.1804358535 -253.1595173229 TRANSITION ENERGY = 1.3764E+14 [1/SEC] = 4591.09 [1/CM] = .57 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 .083436 -.054619 .099724 E*BOHR TRANSITION DIPOLE = .000000 .212076 -.138828 .253475 DEBYE OSCILLATOR STRENGTH = .000139 EINSTEIN COEFFICIENTS: A= 1.9499E+03 1/SEC; B= 4.0360E+06 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 10 STATE MULTIPLICITY = 1 STATE ENERGY = -253.1595173229 X Y Z NORM STATE DIPOLE = .000000 -.306972 .685585 .751172 E*BOHR STATE DIPOLE = .000000 -.780251 1.742597 1.909303 DEBYE CIS NATURAL ORBITAL OCCUPATION NUMBERS FOR EXCITED STATE 1 ARE 2.0000 2.0000 2.0000 2.0000 2.0000 1.9999 1.9999 1.9999 1.9996 1.9995 1.9979 1.9452 1.0581 .9419 .0548 .0021 .0005 .0004 .0001 .0001 .0001 .0000 .0000 .0000 .0000 .0000 .0000 .0000 .0000 THERE ARE 25.0000 ELECTRONS IN PRINCIPAL CIS NATURAL ORBITALS. 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4 S 2.069246 -.426573 1.341166 -1.205890 THE CIS NATURAL ORBITALS HAVE BEEN PUNCHED. ..... DONE WITH CIS ENERGY ..... STEP CPU TIME = 4.76 TOTAL CPU TIME = 8.0 ( .1 MIN) TOTAL WALL CLOCK TIME= 10.0 SECONDS, CPU UTILIZATION IS 79.60% ----------------------------------------------------------- CIS PROPERTIES...FOR THE WAVEFUNCTION OF EXCITED STATE 1 USING THE EXPECTATION VALUE DENSITY ----------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -503.8353283890 TWO ELECTRON ENERGY = 174.7603339966 NUCLEAR REPULSION ENERGY = 75.6264088392 ------------------ TOTAL ENERGY = -253.4485855532 ELECTRON-ELECTRON POTENTIAL ENERGY = 174.7603339966 NUCLEUS-ELECTRON POTENTIAL ENERGY = -758.9048519933 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 75.6264088392 ------------------ TOTAL POTENTIAL ENERGY = -508.5181091575 TOTAL KINETIC ENERGY = 255.0695236043 VIRIAL RATIO (V/T) = 1.9936451128 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 N 1 S 1.99983 1.99263 2 N 1 S .97911 .89940 3 N 1 S .77594 .59629 4 N 1 X .59855 .54843 5 N 1 Y 1.06946 .97922 6 N 1 Z .95439 .86933 7 N 1 X .02495 .22451 8 N 1 Y .21109 .35515 9 N 1 Z .26307 .34794 10 F 2 S 2.00016 1.99542 11 F 2 S 1.03029 1.01523 12 F 2 S .93585 .84515 13 F 2 X 1.27001 1.22296 14 F 2 Y 1.30504 1.24780 15 F 2 Z 1.31964 1.26177 16 F 2 X .43757 .53937 17 F 2 Y .48047 .55795 18 F 2 Z .47972 .53745 19 F 3 S 2.00016 1.99542 20 F 3 S 1.03029 1.01523 21 F 3 S .93585 .84515 22 F 3 X 1.27001 1.22296 23 F 3 Y 1.30504 1.24780 24 F 3 Z 1.31964 1.26177 25 F 3 X .43757 .53937 26 F 3 Y .48047 .55795 27 F 3 Z .47972 .53745 28 H 4 S .49052 .47738 29 H 4 S .11560 .26354 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 1 7.4671011 2 -.4016103 9.6302105 3 -.4016103 .0402028 9.6302105 4 .2125037 -.0100525 -.0100525 .4137164 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 N 6.876384 .123616 6.812917 .187083 2 F 9.258750 -.258750 9.223085 -.223085 3 F 9.258750 -.258750 9.223085 -.223085 4 H .606115 .393885 .740914 .259086 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .000000 -.038901 .010318 .00 (A.U.) DX DY DZ /D/ (DEBYE) .000000 -2.976808 .851209 3.096117 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = .06 TOTAL CPU TIME = 8.0 ( .1 MIN) TOTAL WALL CLOCK TIME= 10.0 SECONDS, CPU UTILIZATION IS 80.20% 440000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Wed Mar 17 14:44:52 2010 DDI: 262808 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 7.843883 + 0.182943 = 8.026826 1: 0.002607 + 0.006752 = 0.009359 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Wed Mar 17 14:44:55 CDT 2010 Files used on the master node P-Chem-IMac-3.local were: -rw-r--r-- 1 student wheel 471 Mar 17 14:44 /Users/Shared/HNF2_DZV_UVVIS_corrected.F05 -rw-r--r-- 1 student wheel 1047040 Mar 17 14:44 /Users/Shared/HNF2_DZV_UVVIS_corrected.F10 -rw-r--r-- 1 student wheel 12880 Mar 17 14:44 /Users/Shared/HNF2_DZV_UVVIS_corrected.F12 0.103u 0.158s 0:12.00 2.0% 0+0k 0+2io 0pf+0w