----- GAMESS execution script ----- This job is running on host P-Chem-IMac-3.local under operating system Darwin at Wed Mar 17 14:43:33 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 15306220 62457412 20% / cp HNF2_3-21G_UVVIS_corrected.inp /Users/Shared/HNF2_3-21G_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_3-21G_UVVIS_corrected.efp setenv IRCDATA /Users/Shared/DATIRC/HNF2_3-21G_UVVIS_corrected.irc setenv INPUT /Users/Shared/HNF2_3-21G_UVVIS_corrected.F05 setenv PUNCH /Users/Shared/DATIRC/HNF2_3-21G_UVVIS_corrected.dat setenv AOINTS /Users/Shared/HNF2_3-21G_UVVIS_corrected.F08 setenv MOINTS /Users/Shared/HNF2_3-21G_UVVIS_corrected.F09 setenv DICTNRY /Users/Shared/HNF2_3-21G_UVVIS_corrected.F10 setenv DRTFILE /Users/Shared/HNF2_3-21G_UVVIS_corrected.F11 setenv CIVECTR /Users/Shared/HNF2_3-21G_UVVIS_corrected.F12 setenv CASINTS /Users/Shared/HNF2_3-21G_UVVIS_corrected.F13 setenv CIINTS /Users/Shared/HNF2_3-21G_UVVIS_corrected.F14 setenv WORK15 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F15 setenv WORK16 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F16 setenv CSFSAVE /Users/Shared/HNF2_3-21G_UVVIS_corrected.F17 setenv FOCKDER /Users/Shared/HNF2_3-21G_UVVIS_corrected.F18 setenv WORK19 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F19 setenv DASORT /Users/Shared/HNF2_3-21G_UVVIS_corrected.F20 setenv DFTINTS /Users/Shared/HNF2_3-21G_UVVIS_corrected.F21 setenv DFTGRID /Users/Shared/HNF2_3-21G_UVVIS_corrected.F22 setenv JKFILE /Users/Shared/HNF2_3-21G_UVVIS_corrected.F23 setenv ORDINT /Users/Shared/HNF2_3-21G_UVVIS_corrected.F24 setenv EFPIND /Users/Shared/HNF2_3-21G_UVVIS_corrected.F25 setenv PCMDATA /Users/Shared/HNF2_3-21G_UVVIS_corrected.F26 setenv PCMINTS /Users/Shared/HNF2_3-21G_UVVIS_corrected.F27 setenv SVPWRK1 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F26 setenv SVPWRK2 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F27 setenv MLTPL /Users/Shared/HNF2_3-21G_UVVIS_corrected.F28 setenv MLTPLT /Users/Shared/HNF2_3-21G_UVVIS_corrected.F29 setenv DAFL30 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F30 setenv SOINTX /Users/Shared/HNF2_3-21G_UVVIS_corrected.F31 setenv SOINTY /Users/Shared/HNF2_3-21G_UVVIS_corrected.F32 setenv SOINTZ /Users/Shared/HNF2_3-21G_UVVIS_corrected.F33 setenv SORESC /Users/Shared/HNF2_3-21G_UVVIS_corrected.F34 setenv SIMEN /Users/Shared/DATIRC/HNF2_3-21G_UVVIS_corrected.simen setenv SIMCOR /Users/Shared/DATIRC/HNF2_3-21G_UVVIS_corrected.simcor setenv GCILIST /Users/Shared/HNF2_3-21G_UVVIS_corrected.F37 setenv HESSIAN /Users/Shared/HNF2_3-21G_UVVIS_corrected.F38 setenv SOCCDAT /Users/Shared/HNF2_3-21G_UVVIS_corrected.F40 setenv AABB41 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F41 setenv BBAA42 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F42 setenv BBBB43 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F43 setenv MCQD50 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F50 setenv MCQD51 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F51 setenv MCQD52 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F52 setenv MCQD53 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F53 setenv MCQD54 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F54 setenv MCQD55 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F55 setenv MCQD56 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F56 setenv MCQD57 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F57 setenv MCQD58 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F58 setenv MCQD59 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F59 setenv MCQD60 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F60 setenv MCQD61 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F61 setenv MCQD62 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F62 setenv MCQD63 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F63 setenv MCQD64 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F64 setenv NMRINT1 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F61 setenv NMRINT2 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F62 setenv NMRINT3 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F63 setenv NMRINT4 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F64 setenv NMRINT5 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F65 setenv NMRINT6 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F66 setenv DCPHFH2 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F67 setenv DCPHF21 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F68 setenv ELNUINT /Users/Shared/HNF2_3-21G_UVVIS_corrected.F67 setenv NUNUINT /Users/Shared/HNF2_3-21G_UVVIS_corrected.F68 setenv GVVPT /Users/Shared/HNF2_3-21G_UVVIS_corrected.F69 setenv NUMOIN /Users/Shared/HNF2_3-21G_UVVIS_corrected.F69 setenv NUMOCAS /Users/Shared/HNF2_3-21G_UVVIS_corrected.F70 setenv NUELMO /Users/Shared/HNF2_3-21G_UVVIS_corrected.F71 setenv NUELCAS /Users/Shared/HNF2_3-21G_UVVIS_corrected.F72 setenv GMCREF /Users/Shared/HNF2_3-21G_UVVIS_corrected.F70 setenv GMCO2R /Users/Shared/HNF2_3-21G_UVVIS_corrected.F71 setenv GMCROC /Users/Shared/HNF2_3-21G_UVVIS_corrected.F72 setenv GMCOOC /Users/Shared/HNF2_3-21G_UVVIS_corrected.F73 setenv GMCCC0 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F74 setenv GMCHMA /Users/Shared/HNF2_3-21G_UVVIS_corrected.F75 setenv GMCEI1 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F76 setenv GMCEI2 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F77 setenv GMCEOB /Users/Shared/HNF2_3-21G_UVVIS_corrected.F78 setenv GMCEDT /Users/Shared/HNF2_3-21G_UVVIS_corrected.F79 setenv GMCERF /Users/Shared/HNF2_3-21G_UVVIS_corrected.F80 setenv GMCHCR /Users/Shared/HNF2_3-21G_UVVIS_corrected.F81 setenv GMCGJK /Users/Shared/HNF2_3-21G_UVVIS_corrected.F82 setenv GMCGAI /Users/Shared/HNF2_3-21G_UVVIS_corrected.F83 setenv GMCGEO /Users/Shared/HNF2_3-21G_UVVIS_corrected.F84 setenv GMCTE1 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F85 setenv GMCTE2 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F86 setenv GMCHEF /Users/Shared/HNF2_3-21G_UVVIS_corrected.F87 setenv GMCMOL /Users/Shared/HNF2_3-21G_UVVIS_corrected.F88 setenv GMCMOS /Users/Shared/HNF2_3-21G_UVVIS_corrected.F89 setenv GMCWGT /Users/Shared/HNF2_3-21G_UVVIS_corrected.F90 setenv GMCRM2 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F91 setenv GMCRM1 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F92 setenv GMCR00 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F93 setenv GMCRP1 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F94 setenv GMCRP2 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F95 setenv GMCVEF /Users/Shared/HNF2_3-21G_UVVIS_corrected.F96 setenv GMCDIN /Users/Shared/HNF2_3-21G_UVVIS_corrected.F97 setenv GMC2SZ /Users/Shared/HNF2_3-21G_UVVIS_corrected.F98 setenv GMCCCS /Users/Shared/HNF2_3-21G_UVVIS_corrected.F99 unset echo /Applications/gamess/ddikick.x /Applications/gamess/gamess.Apr112008R1.x HNF2_3-21G_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_3-21G_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 14:43:34 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=N21 NGAUSS=3 $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=N21 IGAUSS= 3 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 1 242.7660000 .059865700508 1 S 2 36.4851000 .352955002994 1 S 3 7.8144900 .706513005993 2 L 4 5.4252200 -.413300077430 .237972016222 2 L 5 1.1491500 1.224417266851 .858953058551 3 L 6 .2832050 1.000000000000 1.000000000000 F 4 S 7 413.8010000 .058548302929 4 S 8 62.2446000 .349308017477 4 S 9 13.4340000 .709632035505 5 L 10 9.7775900 -.407326277682 .246680003198 5 L 11 2.0861700 1.223137830990 .852321011049 6 L 12 .4823830 1.000000000000 1.000000000000 F 7 S 13 413.8010000 .058548302929 7 S 14 62.2446000 .349308017477 7 S 15 13.4340000 .709632035505 8 L 16 9.7775900 -.407326277682 .246680003198 8 L 17 2.0861700 1.223137830990 .852321011049 9 L 18 .4823830 1.000000000000 1.000000000000 H 10 S 19 5.4471780 .156284978695 10 S 20 .8245472 .904690876670 11 S 21 .1831916 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 11 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 = .00 TOTAL CPU TIME = .0 ( .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 = .02 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= 51613 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 -251.8163189742 -251.8163189742 .455963481 .000000000 76931 325 ---------------START SECOND ORDER SCF--------------- 2 1 0 -252.3487247405 -.5324057664 .139191010 .076758149 76903 335 3 2 0 -252.3714093594 -.0226846189 .065108241 .024822339 76877 341 4 3 0 -252.3744317772 -.0030224178 .009456491 .006640310 76865 345 5 4 0 -252.3747856351 -.0003538579 .005511380 .002452408 76603 360 6 5 0 -252.3748326498 -.0000470146 .003326889 .000841114 76323 376 7 6 0 -252.3748399424 -.0000072926 .000247443 .000158361 76223 380 8 7 0 -252.3748403391 -.0000003967 .000088180 .000054846 75371 408 9 8 0 -252.3748403908 -.0000000516 .000072051 .000017940 74133 451 10 9 0 -252.3748403963 -.0000000056 .000010061 .000005249 73007 492 11 10 0 -252.3748403968 -.0000000005 .000001150 .000001038 71815 566 12 11 0 -252.3748403969 -.0000000001 .000000730 .000000358 68633 698 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= .4 SECONDS ( .0 SEC/ITER) FOCK TIME ON FIRST ITERATION= .0, LAST ITERATION= .0 TIME TO SOLVE SCF EQUATIONS= .0 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -252.3748403969 AFTER 12 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -26.2060 -26.2055 -15.6944 -1.6762 -1.5865 A A A A A 1 N 1 S -.001113 .000000 .985905 -.092867 .000000 2 N 1 S -.005468 .000000 .097539 .100193 .000000 3 N 1 X .000000 .000440 .000000 .000000 .088842 4 N 1 Y -.000081 .000000 .001958 .058027 .000000 5 N 1 Z -.000131 .000000 .004271 .031634 .000000 6 N 1 S .017522 .000000 -.048311 .209735 .000000 7 N 1 X .000000 .007733 .000000 .000000 .025224 8 N 1 Y .008970 .000000 -.003418 .013367 .000000 9 N 1 Z .003785 .000000 -.010200 .028012 .000000 10 F 2 S .694459 -.694288 -.000336 -.157364 .177752 11 F 2 S .068417 -.067050 -.001847 .152822 -.172573 12 F 2 X .001881 -.001436 .000223 .040397 -.019710 13 F 2 Y -.001263 .001234 -.000426 -.026668 .021658 14 F 2 Z -.000141 .000253 -.000290 -.002636 .002069 15 F 2 S -.025393 .021187 .008908 .479217 -.563920 16 F 2 X -.006204 .002768 .004251 .049343 -.034777 17 F 2 Y .003538 -.002963 -.002160 -.032057 .036253 18 F 2 Z .000420 -.000721 .000372 -.003426 .002886 19 F 3 S .694459 .694288 -.000336 -.157364 -.177752 20 F 3 S .068417 .067050 -.001847 .152822 .172573 21 F 3 X -.001881 -.001436 -.000223 -.040397 -.019710 22 F 3 Y -.001263 -.001234 -.000426 -.026668 -.021658 23 F 3 Z -.000141 -.000253 -.000290 -.002636 -.002069 24 F 3 S -.025393 -.021187 .008908 .479217 .563920 25 F 3 X .006204 .002768 -.004251 -.049343 -.034777 26 F 3 Y .003538 .002963 -.002160 -.032057 -.036253 27 F 3 Z .000420 .000721 .000372 -.003426 -.002886 28 H 4 S -.003227 .000000 .002617 .031633 .000000 29 H 4 S .000915 .000000 .012265 -.013749 .000000 6 7 8 9 10 -1.1236 -.7920 -.7366 -.7308 -.6644 A A A A A 1 N 1 S -.194139 .034530 -.036087 .000000 .000000 2 N 1 S .190168 -.036697 .047056 .000000 .000000 3 N 1 X .000000 .000000 .000000 -.257854 .008795 4 N 1 Y -.064119 -.204278 -.143556 .000000 .000000 5 N 1 Z .098391 .214994 -.158035 .000000 .000000 6 N 1 S .628304 -.125526 .124325 .000000 .000000 7 N 1 X .000000 .000000 .000000 -.225396 .003344 8 N 1 Y -.037960 -.161857 -.159610 .000000 .000000 9 N 1 Z .106218 .199210 -.180262 .000000 .000000 10 F 2 S .086668 -.026315 -.012996 .038571 .001005 11 F 2 S -.080654 .029472 .012168 -.042156 -.001946 12 F 2 X .084286 -.172965 -.220768 .086275 .009248 13 F 2 Y -.076248 -.044911 -.117411 -.293489 -.074758 14 F 2 Z -.000457 .194005 -.211279 -.057737 .384272 15 F 2 S -.345629 .106892 .064740 -.169564 -.001284 16 F 2 X .056420 -.190544 -.234414 .101840 .010135 17 F 2 Y -.058508 -.044526 -.134979 -.314490 -.083724 18 F 2 Z -.003033 .199272 -.226868 -.058507 .421766 19 F 3 S .086668 -.026315 -.012996 -.038571 -.001005 20 F 3 S -.080654 .029472 .012168 .042156 .001946 21 F 3 X -.084286 .172965 .220768 .086275 .009248 22 F 3 Y -.076248 -.044911 -.117411 .293489 .074758 23 F 3 Z -.000457 .194005 -.211279 .057737 -.384272 24 F 3 S -.345629 .106892 .064740 .169564 .001284 25 F 3 X -.056420 .190544 .234414 .101840 .010135 26 F 3 Y -.058508 -.044526 -.134979 .314490 .083724 27 F 3 Z -.003033 .199272 -.226868 .058507 -.421766 28 H 4 S .167522 .157595 .013694 .000000 .000000 29 H 4 S .006463 .114089 .011198 .000000 .000000 11 12 13 14 15 -.6188 -.6180 -.4901 .2309 .2741 A A A A A 1 N 1 S -.020180 .000000 .078133 .138259 .000000 2 N 1 S .022103 .000000 -.082682 -.086523 .000000 3 N 1 X .000000 -.118532 .000000 .000000 .460705 4 N 1 Y -.209434 .000000 .129800 -.051149 .000000 5 N 1 Z .065061 .000000 .404495 -.227668 .000000 6 N 1 S .080407 .000000 -.347551 -1.202205 .000000 7 N 1 X .000000 -.037669 .000000 .000000 .865126 8 N 1 Y -.133381 .000000 .154732 .060107 .000000 9 N 1 Z .027130 .000000 .393283 -.578825 .000000 10 F 2 S -.010097 .009929 -.000312 -.019376 -.049534 11 F 2 S .015052 -.014240 .003055 .012350 .036833 12 F 2 X .008800 .349414 .017231 .133724 .137785 13 F 2 Y .322598 .167978 -.082894 -.073293 -.197145 14 F 2 Z -.122944 .026388 -.236350 -.008335 -.046444 15 F 2 S .034630 -.035127 -.014328 .133767 .362689 16 F 2 X .001933 .397168 .011387 .219682 .266095 17 F 2 Y .375321 .167311 -.096136 -.124160 -.331583 18 F 2 Z -.135546 .024579 -.274715 -.010413 -.083392 19 F 3 S -.010097 -.009929 -.000312 -.019376 .049534 20 F 3 S .015052 .014240 .003055 .012350 -.036833 21 F 3 X -.008800 .349414 -.017231 -.133724 .137785 22 F 3 Y .322598 -.167978 -.082894 -.073293 .197145 23 F 3 Z -.122944 -.026388 -.236350 -.008335 .046444 24 F 3 S .034630 .035127 -.014328 .133767 -.362689 25 F 3 X -.001933 .397168 -.011387 -.219682 .266095 26 F 3 Y .375321 -.167311 -.096136 -.124160 .331583 27 F 3 Z -.135546 -.024579 -.274715 -.010413 .083392 28 H 4 S .173382 .000000 .123439 .059095 .000000 29 H 4 S .115360 .000000 .072621 1.422152 .000000 16 17 18 19 20 .2853 1.1419 1.2986 1.3379 1.4002 A A A A A 1 N 1 S -.064335 .040708 .000000 -.060741 -.000156 2 N 1 S .084613 -.111180 .000000 .156237 -.086633 3 N 1 X .000000 .000000 -1.020569 .000000 .000000 4 N 1 Y .428577 -.220667 .000000 -.577343 -.832913 5 N 1 Z -.043362 -.382727 .000000 -.720882 .645291 6 N 1 S .121446 .122449 .000000 .207278 -.038093 7 N 1 X .000000 .000000 1.390002 .000000 .000000 8 N 1 Y .824474 .545496 .000000 .607932 1.180795 9 N 1 Z -.165199 -.041641 .000000 1.006431 -.797783 10 F 2 S .051229 -.007652 -.024463 .020534 .024067 11 F 2 S -.040383 .048187 -.010720 -.018146 -.024775 12 F 2 X -.220540 .041408 -.148037 -.018476 .000293 13 F 2 Y .088825 -.110117 .006726 -.021322 -.099108 14 F 2 Z .037737 .069566 .007825 -.133991 .050348 15 F 2 S -.354065 -.089504 .419248 -.236461 -.265772 16 F 2 X -.381064 -.078403 .198973 -.163565 -.183041 17 F 2 Y .163018 .001995 -.226225 .075684 .071248 18 F 2 Z .068252 .017961 -.060547 -.023211 .080090 19 F 3 S .051229 -.007652 .024463 .020534 .024067 20 F 3 S -.040383 .048187 .010720 -.018146 -.024775 21 F 3 X .220540 -.041408 -.148037 .018476 -.000293 22 F 3 Y .088825 -.110117 -.006726 -.021322 -.099108 23 F 3 Z .037737 .069566 -.007825 -.133991 .050348 24 F 3 S -.354065 -.089504 -.419248 -.236461 -.265772 25 F 3 X .381064 .078403 .198973 .163565 .183041 26 F 3 Y .163018 .001995 .226225 .075684 .071248 27 F 3 Z .068252 .017961 .060547 -.023211 .080090 28 H 4 S .058412 1.216869 .000000 -.530398 -.075202 29 H 4 S .710259 -.750413 .000000 .159339 .689274 21 22 23 24 25 2.1357 2.1991 2.2702 2.3513 2.4284 A A A A A 1 N 1 S -.018491 .000000 .011366 .000000 -.044016 2 N 1 S .378146 .000000 -.829533 .000000 -.195515 3 N 1 X .000000 .002525 .000000 .017075 .000000 4 N 1 Y -.108170 .000000 .010891 .000000 .204445 5 N 1 Z .014578 .000000 .032382 .000000 -.053766 6 N 1 S -.412336 .000000 1.223225 .000000 .842712 7 N 1 X .000000 -.014013 .000000 -.397301 .000000 8 N 1 Y .372088 .000000 .274811 .000000 -.003602 9 N 1 Z -.035840 .000000 -.077791 .000000 .399580 10 F 2 S -.001222 -.000337 .033918 .017263 .041961 11 F 2 S .017112 .005740 -.125230 -.069130 -.219273 12 F 2 X .463836 .007593 .227000 -.225239 .469561 13 F 2 Y .463574 -.173621 .142800 -.654996 -.482621 14 F 2 Z .207534 .689794 -.550193 -.161746 .130401 15 F 2 S -.044176 -.009055 -.136995 -.075146 -.005012 16 F 2 X -.466258 -.009496 -.391139 .185406 -.601136 17 F 2 Y -.459040 .172101 -.055569 .745680 .592820 18 F 2 Z -.194907 -.674323 .606548 .184956 -.160490 19 F 3 S -.001222 .000337 .033918 -.017263 .041961 20 F 3 S .017112 -.005740 -.125230 .069130 -.219273 21 F 3 X -.463836 .007593 -.227000 -.225239 -.469561 22 F 3 Y .463574 .173621 .142800 .654996 -.482621 23 F 3 Z .207534 -.689794 -.550193 .161746 .130401 24 F 3 S -.044176 .009055 -.136995 .075146 -.005012 25 F 3 X .466258 -.009496 .391139 .185406 .601136 26 F 3 Y -.459040 -.172101 -.055569 -.745680 .592820 27 F 3 Z -.194907 .674323 .606548 -.184956 -.160490 28 H 4 S .060999 .000000 .102696 .000000 -.279965 29 H 4 S .192504 .000000 -.363281 .000000 -.096389 26 27 28 29 2.4638 2.4676 3.6591 4.1284 A A A A 1 N 1 S .027319 .000000 .000000 -.078929 2 N 1 S -1.392467 .000000 .000000 -.766709 3 N 1 X .000000 .309131 .066363 .000000 4 N 1 Y -.069207 .000000 .000000 -.003463 5 N 1 Z -.233166 .000000 .000000 -.047880 6 N 1 S 1.782167 .000000 .000000 1.790083 7 N 1 X .000000 -.068458 .522873 .000000 8 N 1 Y -.016184 .000000 .000000 .639151 9 N 1 Z .754773 .000000 .000000 .458049 10 F 2 S .041937 -.023748 .082107 -.053812 11 F 2 S -.177153 .169028 -1.071023 1.095393 12 F 2 X -.115572 -.668566 -.127501 .166684 13 F 2 Y .154795 .216845 .116891 -.102017 14 F 2 Z .353298 .059837 .033356 .012406 15 F 2 S -.137893 -.119098 1.114405 -1.455345 16 F 2 X -.082025 .711444 .247417 -.574099 17 F 2 Y -.016593 -.220147 -.259713 .334327 18 F 2 Z -.408356 -.061061 -.070005 -.001455 19 F 3 S .041937 .023748 -.082107 -.053812 20 F 3 S -.177153 -.169028 1.071023 1.095393 21 F 3 X .115572 -.668566 -.127501 -.166684 22 F 3 Y .154795 -.216845 -.116891 -.102017 23 F 3 Z .353298 -.059837 -.033356 .012406 24 F 3 S -.137893 .119098 -1.114405 -1.455345 25 F 3 X .082025 .711444 .247417 .574099 26 F 3 Y -.016593 .220147 .259713 .334327 27 F 3 Z -.408356 .061061 .070005 -.001455 28 H 4 S -.329777 .000000 .000000 -.369969 29 H 4 S -.538547 .000000 .000000 -.068998 ...... END OF RHF CALCULATION ...... STEP CPU TIME = .43 TOTAL CPU TIME = .6 ( .0 MIN) TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -501.7167656979 TWO ELECTRON ENERGY = 173.7155164618 NUCLEAR REPULSION ENERGY = 75.6264088392 ------------------ TOTAL ENERGY = -252.3748403969 ELECTRON-ELECTRON POTENTIAL ENERGY = 173.7155164618 NUCLEUS-ELECTRON POTENTIAL ENERGY = -753.2127941612 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 75.6264088392 ------------------ TOTAL POTENTIAL ENERGY = -503.8708688602 TOTAL KINETIC ENERGY = 251.4960284633 VIRIAL RATIO (V/T) = 2.0034943372 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 N 1 S 1.98879 1.98036 2 N 1 S .42373 .56150 3 N 1 X .33387 .31684 4 N 1 Y .46370 .44449 5 N 1 Z .80342 .79084 6 N 1 S 1.30215 .92688 7 N 1 X .26909 .42838 8 N 1 Y .43142 .55488 9 N 1 Z .83870 .84732 10 F 2 S 1.98529 1.98193 11 F 2 S .45434 .62481 12 F 2 X .69536 .69179 13 F 2 Y .79507 .79677 14 F 2 Z .93508 .94489 15 F 2 S 1.54938 1.24949 16 F 2 X .86385 .89332 17 F 2 Y .94539 .95329 18 F 2 Z 1.04048 1.03062 19 F 3 S 1.98529 1.98193 20 F 3 S .45434 .62481 21 F 3 X .69536 .69179 22 F 3 Y .79507 .79677 23 F 3 Z .93508 .94489 24 F 3 S 1.54938 1.24949 25 F 3 X .86385 .89332 26 F 3 Y .94539 .95329 27 F 3 Z 1.04048 1.03062 28 H 4 S .48005 .48597 29 H 4 S .13659 .32873 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 1 6.3541938 2 .1125307 9.1939183 3 .1125307 -.0194911 9.1939183 4 .2756091 -.0227102 -.0227102 .3864517 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 N 6.854864 .145136 6.851482 .148518 2 F 9.264248 -.264248 9.166906 -.166906 3 F 9.264248 -.264248 9.166906 -.166906 4 H .616640 .383360 .814705 .185295 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .000000 -.038901 .010318 .00 (A.U.) DX DY DZ /D/ (DEBYE) .000000 -1.923811 1.573484 2.485337 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = .06 TOTAL CPU TIME = .7 ( .0 MIN) TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00% --------------------------------------------- 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 -252.0581269174 .13548287 2 1 -252.0550767914 .14504355 3 1 -251.9678959659 .16024592 4 1 -251.9526716540 .16670591 5 1 -251.9488902451 .10869923 6 1 -251.9108036452 .14758855 7 1 -251.8793695019 .16061446 8 1 -251.8107922437 .12425868 9 1 -251.7840584299 .09951377 10 1 -251.7698136064 .08872016 1 2 -252.0708466776 .01820924 2 2 -252.0673965861 .01686672 3 2 -251.9817389016 .01279642 4 2 -251.9735959247 .03347829 5 2 -251.9584345843 .01345484 6 2 -251.9239102725 .01745370 7 2 -251.9013485302 .04177443 8 2 -251.8231022538 .03232541 9 2 -251.7921838717 .02338244 10 2 -251.7768371069 .02109760 1 3 -252.0710279071 .00369271 2 3 -252.0675886163 .00251720 3 3 -251.9818140846 .00155592 4 3 -251.9754143136 .01187274 5 3 -251.9585898514 .00274146 6 3 -251.9241210439 .00484883 7 3 -251.9045784720 .01797914 8 3 -251.8247570198 .01029743 9 3 -251.7927378808 .01087396 10 3 -251.7773421975 .00590154 1 4 -252.0710409358 .00075178 2 4 -252.0675923793 .00023083 3 4 -251.9818179212 .00067385 4 4 -251.9755265433 .00162559 5 4 -251.9585964421 .00043039 6 4 -251.9241613256 .00189664 7 4 -251.9048255028 .00245278 8 4 -251.8249155873 .00313574 9 4 -251.7929647389 .00979770 10 4 -251.7773853343 .00316262 1 5 -252.0710413205 .00011805 2 5 -252.0675924048 .00002082 3 5 -251.9818181527 .00007267 4 5 -251.9755278706 .00013011 5 5 -251.9585965485 .00004125 6 5 -251.9241633940 .00032301 7 5 -251.9048285601 .00022527 8 5 -251.8249234613 .00040439 9 5 -251.7930614782 .00319903 10 5 -251.7773993391 .00088181 1 6 -252.0710413276 .00001496 2 6 -252.0675924050 .00000132 3 6 -251.9818181561 .00001099 4 6 -251.9755278788 .00001139 5 6 -251.9585965495 .00000323 6 6 -251.9241634729 .00006991 7 6 -251.9048285853 .00001900 8 6 -251.8249235331 .00002950 9 6 -251.7930745823 .00140375 10 6 -251.7773999658 .00014458 1 7 -252.0710413278 .00000146 2 7 -252.0675924050 .00000007 3 7 -251.9818181562 .00000142 4 7 -251.9755278788 .00000081 5 7 -251.9585965495 .00000025 6 7 -251.9241634780 .00001406 7 7 -251.9048285854 .00000153 8 7 -251.8249235335 .00000251 9 7 -251.7930781847 .00088371 10 7 -251.7773999771 .00000876 1 8 -252.0710413278 .00000010 2 8 -252.0675924050 .00000000 3 8 -251.9818181562 .00000011 4 8 -251.9755278788 .00000004 5 8 -251.9585965495 .00000001 6 8 -251.9241634782 .00000121 7 8 -251.9048285854 .00000008 8 8 -251.8249235335 .00000017 9 8 -251.7930787961 .00009285 10 8 -251.7773999771 .00000068 1 9 -252.0710413278 .00000001 2 9 -252.0675924050 .00000000 3 9 -251.9818181562 .00000001 4 9 -251.9755278788 .00000000 5 9 -251.9585965495 .00000000 6 9 -251.9241634782 .00000014 7 9 -251.9048285854 .00000001 8 9 -251.8249235335 .00000002 9 9 -251.7930788006 .00001128 10 9 -251.7773999771 .00000006 1 10 -252.0710413278 .00000000 2 10 -252.0675924050 .00000000 3 10 -251.9818181562 .00000000 4 10 -251.9755278788 .00000000 5 10 -251.9585965495 .00000000 6 10 -251.9241634782 .00000003 7 10 -251.9048285854 .00000000 8 10 -251.8249235335 .00000000 9 10 -251.7930788008 .00000465 10 10 -251.7773999771 .00000000 ALL STATES CONVERGED IN 10 ITERATIONS CONVERGED STATE 1 ENERGY= -252.0710413278 CONVERGED STATE 2 ENERGY= -252.0675924050 CONVERGED STATE 3 ENERGY= -251.9818181562 CONVERGED STATE 4 ENERGY= -251.9755278788 CONVERGED STATE 5 ENERGY= -251.9585965495 CONVERGED STATE 6 ENERGY= -251.9241634782 CONVERGED STATE 7 ENERGY= -251.9048285854 CONVERGED STATE 8 ENERGY= -251.8249235335 CONVERGED STATE 9 ENERGY= -251.7930788008 CONVERGED STATE 10 ENERGY= -251.7773999771 -------------------------------------------------------- RESULTS FROM SPIN-ADAPTED ANTISYMMETRIZED PRODUCT (SAPS) BASED ATOMIC ORBITAL CI-SINGLES ENERGY CALCULATION -------------------------------------------------------- PRINTING CIS COEFFICIENTS LARGER THAN .050000 RHF REFERENCE ENERGY = -252.3748403969 EXCITED STATE 1 ENERGY= -252.0710413278 S = .0 SPACE SYM = A ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 7 15 .06242422 10 14 -.15646198 10 16 .22154393 11 15 .12208434 12 14 -.08763538 12 16 .12914609 13 15 .93408829 13 18 -.08460303 ---------------------------------------------- EXCITED STATE 2 ENERGY= -252.0675924050 S = .0 SPACE SYM = A ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 8 14 .06016910 8 16 -.08024380 10 15 -.25900298 11 14 .06890272 11 16 -.09533215 12 15 -.10358024 13 14 .54532051 13 16 -.76919532 ---------------------------------------------- EXCITED STATE 3 ENERGY= -251.9818181562 S = .0 SPACE SYM = A ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 7 15 -.13110356 8 15 -.19617713 9 14 -.15022994 9 16 .19056001 10 14 -.13631574 10 16 .19339784 11 15 .57496682 12 14 .40589001 12 16 -.57040372 ---------------------------------------------- EXCITED STATE 4 ENERGY= -251.9755278788 S = .0 SPACE SYM = A ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 7 14 .11221099 7 16 -.17836311 8 14 .13130302 8 16 -.20167360 9 15 .18195667 10 15 .20900066 11 14 -.41604515 11 16 .54429265 12 15 -.58088124 13 14 .07282069 ---------------------------------------------- EXCITED STATE 5 ENERGY= -251.9585965495 S = .0 SPACE SYM = A ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 8 14 .09964214 8 16 .08272251 11 16 .08093874 13 14 -.79604317 13 16 -.57623070 13 20 .06201987 ---------------------------------------------- EXCITED STATE 6 ENERGY= -251.9241634782 S = .0 SPACE SYM = A ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 7 15 .25393917 8 15 -.46305410 9 14 -.06875453 9 16 .11163116 10 14 .43727304 10 16 -.61243016 11 15 -.10923724 12 14 .14950338 12 16 -.16626256 13 15 .25703098 ---------------------------------------------- EXCITED STATE 7 ENERGY= -251.9048285854 S = .0 SPACE SYM = A ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 7 14 .11870288 7 16 -.20737521 8 14 -.32261866 8 16 .43892309 9 15 -.16486760 10 15 .58359619 11 14 -.17875730 11 16 .18437569 12 15 .34968731 13 14 .18393724 13 16 -.21754350 ---------------------------------------------- EXCITED STATE 8 ENERGY= -251.8249235335 S = .0 SPACE SYM = A ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 6 14 -.06454398 7 14 -.24234722 7 16 .13583886 8 14 .06725826 8 16 -.17023767 10 15 -.34563730 11 14 -.62627204 11 16 .25005006 12 15 .55059604 ---------------------------------------------- EXCITED STATE 9 ENERGY= -251.7930788008 S = .0 SPACE SYM = A ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 6 15 .05998672 7 15 .33737323 8 15 .28656468 9 14 .22237633 9 16 -.40490736 10 14 .22488222 10 16 -.20345750 11 15 .64016449 12 14 -.27364309 ---------------------------------------------- EXCITED STATE 10 ENERGY= -251.7773999771 S = .0 SPACE SYM = A ---------------------------------------------- SINGLE EXCITATION SAP COEFFICENT FROM MO TO MO ---------------------------------------------- 7 16 -.07417870 8 14 -.10271474 9 15 .15709004 10 15 .14157649 11 14 -.57229562 11 16 -.74738306 12 15 -.19820908 13 14 -.06044058 ---------------------------------------------- --------------------------------------------------------------------- CI-SINGLES EXCITATION ENERGIES STATE HARTREE EV KCAL/MOL CM-1 NM --------------------------------------------------------------------- 1A .3037990692 8.2668 190.6368 66676.19 149.98 1A .3072479919 8.3606 192.8011 67433.14 148.30 1A .3930222408 10.6947 246.6252 86258.41 115.93 1A .3993125181 10.8658 250.5724 87638.97 114.10 1A .4162438474 11.3266 261.1970 91354.96 109.46 1A .4506769188 12.2635 282.8041 98912.15 101.10 1A .4700118115 12.7897 294.9369 103155.67 96.94 1A .5499168634 14.9640 345.0781 120692.80 82.85 1A .5817615961 15.8305 365.0610 127681.91 78.32 1A .5974404198 16.2572 374.8996 131123.02 76.26 -CIS- ENERGY TOOK .950 SECONDS --------------------------------------------------------------------- CIS TRANSITION DIPOLE MOMENTS AND EXPECTATION VALUES OF DIPOLE MOMENTS --------------------------------------------------------------------- GROUND STATE (SCF) DIPOLE= .000000 -1.923811 1.573484 DEBYE TRANSITION FROM THE GROUND STATE TO EXCITED STATE 1 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -252.3748403969 -252.0710413278 EXCITATION ENERGY = 1.9989E+15 [1/SEC] = 66676.19 [1/CM] = 8.27 [EV] X Y Z NORM TRANSITION DIPOLE = -.386754 .000000 .000000 .386754 E*BOHR TRANSITION DIPOLE = -.983039 .000000 .000000 .983039 DEBYE OSCILLATOR STRENGTH = .030295 EINSTEIN COEFFICIENTS: A= 8.9837E+07 1/SEC; B= 6.0705E+07 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 2 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -252.3748403969 -252.0675924050 EXCITATION ENERGY = 2.0216E+15 [1/SEC] = 67433.14 [1/CM] = 8.36 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 .229960 -.074149 .241619 E*BOHR TRANSITION DIPOLE = .000000 .584505 -.188469 .614139 DEBYE OSCILLATOR STRENGTH = .011958 EINSTEIN COEFFICIENTS: A= 3.6271E+07 1/SEC; B= 2.3693E+07 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 3 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -252.3748403969 -251.9818181562 EXCITATION ENERGY = 2.5860E+15 [1/SEC] = 86258.41 [1/CM] = 10.69 [EV] X Y Z NORM TRANSITION DIPOLE = -.014158 .000000 .000000 .014158 E*BOHR TRANSITION DIPOLE = -.035986 .000000 .000000 .035986 DEBYE OSCILLATOR STRENGTH = .000053 EINSTEIN COEFFICIENTS: A= 2.6066E+05 1/SEC; B= 8.1349E+04 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 4 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -252.3748403969 -251.9755278788 EXCITATION ENERGY = 2.6274E+15 [1/SEC] = 87638.97 [1/CM] = 10.87 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 .133335 .016251 .134322 E*BOHR TRANSITION DIPOLE = .000000 .338907 .041305 .341415 DEBYE OSCILLATOR STRENGTH = .004803 EINSTEIN COEFFICIENTS: A= 2.4607E+07 1/SEC; B= 7.3224E+06 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 5 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -252.3748403969 -251.9585965495 EXCITATION ENERGY = 2.7388E+15 [1/SEC] = 91354.96 [1/CM] = 11.33 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 .388320 -.446519 .591753 E*BOHR TRANSITION DIPOLE = .000000 .987018 -1.134948 1.504098 DEBYE OSCILLATOR STRENGTH = .097171 EINSTEIN COEFFICIENTS: A= 5.4094E+08 1/SEC; B= 1.4211E+08 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 6 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -252.3748403969 -251.9241634782 EXCITATION ENERGY = 2.9653E+15 [1/SEC] = 98912.15 [1/CM] = 12.26 [EV] X Y Z NORM TRANSITION DIPOLE = -.380452 .000000 .000000 .380452 E*BOHR TRANSITION DIPOLE = -.967021 .000000 .000000 .967021 DEBYE OSCILLATOR STRENGTH = .043489 EINSTEIN COEFFICIENTS: A= 2.8381E+08 1/SEC; B= 5.8743E+07 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 7 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -252.3748403969 -251.9048285854 EXCITATION ENERGY = 3.0925E+15 [1/SEC] = 103155.67 [1/CM] = 12.79 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 .337392 -.060126 .342707 E*BOHR TRANSITION DIPOLE = .000000 .857571 -.152826 .871082 DEBYE OSCILLATOR STRENGTH = .036801 EINSTEIN COEFFICIENTS: A= 2.6122E+08 1/SEC; B= 4.7665E+07 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 8 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -252.3748403969 -251.8249235335 EXCITATION ENERGY = 3.6183E+15 [1/SEC] = 120692.80 [1/CM] = 14.96 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 .721586 -.095265 .727847 E*BOHR TRANSITION DIPOLE = .000000 1.834102 -.242141 1.850017 DEBYE OSCILLATOR STRENGTH = .194216 EINSTEIN COEFFICIENTS: A= 1.8871E+09 1/SEC; B= 2.1500E+08 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 9 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -252.3748403969 -251.7930788008 EXCITATION ENERGY = 3.8278E+15 [1/SEC] = 127681.91 [1/CM] = 15.83 [EV] X Y Z NORM TRANSITION DIPOLE = .532631 .000000 .000000 .532631 E*BOHR TRANSITION DIPOLE = 1.353823 .000000 .000000 1.353823 DEBYE OSCILLATOR STRENGTH = .110029 EINSTEIN COEFFICIENTS: A= 1.1965E+09 1/SEC; B= 1.1514E+08 SEC/G TRANSITION FROM THE GROUND STATE TO EXCITED STATE 10 STATE MULTIPLICITIES = 1 1 STATE ENERGIES = -252.3748403969 -251.7773999771 EXCITATION ENERGY = 3.9310E+15 [1/SEC] = 131123.02 [1/CM] = 16.26 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 .339839 -.461951 .573489 E*BOHR TRANSITION DIPOLE = .000000 .863792 -1.174170 1.457674 DEBYE OSCILLATOR STRENGTH = .130994 EINSTEIN COEFFICIENTS: A= 1.5023E+09 1/SEC; B= 1.3348E+08 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 1 STATE MULTIPLICITY = 1 STATE ENERGY = -252.0710413278 X Y Z NORM STATE DIPOLE = .000000 -.696487 .488778 .850880 E*BOHR STATE DIPOLE = .000000 -1.770307 1.242358 2.162739 DEBYE TRANSITION BETWEEN EXCITED STATES 1 AND 2 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -252.0710413278 -252.0675924050 TRANSITION ENERGY = 2.2693E+13 [1/SEC] = 756.95 [1/CM] = .09 [EV] X Y Z NORM TRANSITION DIPOLE = -.107835 .000000 .000000 .107835 E*BOHR TRANSITION DIPOLE = -.274092 .000000 .000000 .274092 DEBYE OSCILLATOR STRENGTH = .000027 EINSTEIN COEFFICIENTS: A= 1.0219E+01 1/SEC; B= 4.7193E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 1 AND 3 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -252.0710413278 -251.9818181562 TRANSITION ENERGY = 5.8706E+14 [1/SEC] = 19582.22 [1/CM] = 2.43 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 .044468 -.051386 .067956 E*BOHR TRANSITION DIPOLE = .000000 .113028 -.130611 .172727 DEBYE OSCILLATOR STRENGTH = .000275 EINSTEIN COEFFICIENTS: A= 7.0260E+04 1/SEC; B= 1.8742E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 1 AND 4 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -252.0710413278 -251.9755278788 TRANSITION ENERGY = 6.2845E+14 [1/SEC] = 20962.78 [1/CM] = 2.60 [EV] X Y Z NORM TRANSITION DIPOLE = -.079479 .000000 .000000 .079479 E*BOHR TRANSITION DIPOLE = -.202017 .000000 .000000 .202017 DEBYE OSCILLATOR STRENGTH = .000402 EINSTEIN COEFFICIENTS: A= 1.1790E+05 1/SEC; B= 2.5637E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 1 AND 5 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -252.0710413278 -251.9585965495 TRANSITION ENERGY = 7.3985E+14 [1/SEC] = 24678.78 [1/CM] = 3.06 [EV] X Y Z NORM TRANSITION DIPOLE = -.076357 .000000 .000000 .076357 E*BOHR TRANSITION DIPOLE = -.194081 .000000 .000000 .194081 DEBYE OSCILLATOR STRENGTH = .000437 EINSTEIN COEFFICIENTS: A= 1.7756E+05 1/SEC; B= 2.3662E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 1 AND 6 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -252.0710413278 -251.9241634782 TRANSITION ENERGY = 9.6641E+14 [1/SEC] = 32235.96 [1/CM] = 4.00 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 .578879 .236436 .625302 E*BOHR TRANSITION DIPOLE = .000000 1.471375 .600965 1.589372 DEBYE OSCILLATOR STRENGTH = .038286 EINSTEIN COEFFICIENTS: A= 2.6538E+07 1/SEC; B= 1.5869E+08 SEC/G TRANSITION BETWEEN EXCITED STATES 1 AND 7 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -252.0710413278 -251.9048285854 TRANSITION ENERGY = 1.0936E+15 [1/SEC] = 36479.48 [1/CM] = 4.52 [EV] X Y Z NORM TRANSITION DIPOLE = -.971192 .000000 .000000 .971192 E*BOHR TRANSITION DIPOLE = -2.468542 .000000 .000000 2.468542 DEBYE OSCILLATOR STRENGTH = .104516 EINSTEIN COEFFICIENTS: A= 9.2775E+07 1/SEC; B= 3.8280E+08 SEC/G TRANSITION BETWEEN EXCITED STATES 1 AND 8 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -252.0710413278 -251.8249235335 TRANSITION ENERGY = 1.6194E+15 [1/SEC] = 54016.61 [1/CM] = 6.70 [EV] X Y Z NORM TRANSITION DIPOLE = .352602 .000000 .000000 .352602 E*BOHR TRANSITION DIPOLE = .896232 .000000 .000000 .896232 DEBYE OSCILLATOR STRENGTH = .020400 EINSTEIN COEFFICIENTS: A= 3.9703E+07 1/SEC; B= 5.0458E+07 SEC/G TRANSITION BETWEEN EXCITED STATES 1 AND 9 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -252.0710413278 -251.7930788008 TRANSITION ENERGY = 1.8289E+15 [1/SEC] = 61005.72 [1/CM] = 7.56 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 -.010202 -.157419 .157749 E*BOHR TRANSITION DIPOLE = .000000 -.025930 -.400121 .400961 DEBYE OSCILLATOR STRENGTH = .004611 EINSTEIN COEFFICIENTS: A= 1.1448E+07 1/SEC; B= 1.0099E+07 SEC/G TRANSITION BETWEEN EXCITED STATES 1 AND 10 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -252.0710413278 -251.7773999771 TRANSITION ENERGY = 1.9321E+15 [1/SEC] = 64446.83 [1/CM] = 7.99 [EV] X Y Z NORM TRANSITION DIPOLE = -.115666 .000000 .000000 .115666 E*BOHR TRANSITION DIPOLE = -.293997 .000000 .000000 .293997 DEBYE OSCILLATOR STRENGTH = .002619 EINSTEIN COEFFICIENTS: A= 7.2559E+06 1/SEC; B= 5.4296E+06 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 2 STATE MULTIPLICITY = 1 STATE ENERGY = -252.0675924050 X Y Z NORM STATE DIPOLE = .000000 -.945685 .365623 1.013904 E*BOHR STATE DIPOLE = .000000 -2.403710 .929328 2.577105 DEBYE TRANSITION BETWEEN EXCITED STATES 2 AND 3 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -252.0675924050 -251.9818181562 TRANSITION ENERGY = 5.6437E+14 [1/SEC] = 18825.27 [1/CM] = 2.33 [EV] X Y Z NORM TRANSITION DIPOLE = .065466 .000000 .000000 .065466 E*BOHR TRANSITION DIPOLE = .166400 .000000 .000000 .166400 DEBYE OSCILLATOR STRENGTH = .000245 EINSTEIN COEFFICIENTS: A= 5.7934E+04 1/SEC; B= 1.7394E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 2 AND 4 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -252.0675924050 -251.9755278788 TRANSITION ENERGY = 6.0576E+14 [1/SEC] = 20205.83 [1/CM] = 2.51 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 -.011192 .088362 .089068 E*BOHR TRANSITION DIPOLE = .000000 -.028447 .224596 .226390 DEBYE OSCILLATOR STRENGTH = .000487 EINSTEIN COEFFICIENTS: A= 1.3260E+05 1/SEC; B= 3.2196E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 2 AND 5 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -252.0675924050 -251.9585965495 TRANSITION ENERGY = 7.1716E+14 [1/SEC] = 23921.83 [1/CM] = 2.97 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 .321226 -.328153 .459207 E*BOHR TRANSITION DIPOLE = .000000 .816482 -.834089 1.167196 DEBYE OSCILLATOR STRENGTH = .015323 EINSTEIN COEFFICIENTS: A= 5.8489E+06 1/SEC; B= 8.5580E+07 SEC/G TRANSITION BETWEEN EXCITED STATES 2 AND 6 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -252.0675924050 -251.9241634782 TRANSITION ENERGY = 9.4372E+14 [1/SEC] = 31479.01 [1/CM] = 3.90 [EV] X Y Z NORM TRANSITION DIPOLE = -1.149090 .000000 .000000 1.149090 E*BOHR TRANSITION DIPOLE = -2.920718 .000000 .000000 2.920718 DEBYE OSCILLATOR STRENGTH = .126256 EINSTEIN COEFFICIENTS: A= 8.3454E+07 1/SEC; B= 5.3588E+08 SEC/G TRANSITION BETWEEN EXCITED STATES 2 AND 7 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -252.0675924050 -251.9048285854 TRANSITION ENERGY = 1.0709E+15 [1/SEC] = 35722.53 [1/CM] = 4.43 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 .789477 .363274 .869047 E*BOHR TRANSITION DIPOLE = .000000 2.006667 .923359 2.208914 DEBYE OSCILLATOR STRENGTH = .081951 EINSTEIN COEFFICIENTS: A= 6.9757E+07 1/SEC; B= 3.0651E+08 SEC/G TRANSITION BETWEEN EXCITED STATES 2 AND 8 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -252.0675924050 -251.8249235335 TRANSITION ENERGY = 1.5967E+15 [1/SEC] = 53259.66 [1/CM] = 6.60 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 -.235323 -.039689 .238647 E*BOHR TRANSITION DIPOLE = .000000 -.598137 -.100881 .606584 DEBYE OSCILLATOR STRENGTH = .009214 EINSTEIN COEFFICIENTS: A= 1.7433E+07 1/SEC; B= 2.3114E+07 SEC/G TRANSITION BETWEEN EXCITED STATES 2 AND 9 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -252.0675924050 -251.7930788008 TRANSITION ENERGY = 1.8062E+15 [1/SEC] = 60248.77 [1/CM] = 7.47 [EV] X Y Z NORM TRANSITION DIPOLE = -.004081 .000000 .000000 .004081 E*BOHR TRANSITION DIPOLE = -.010372 .000000 .000000 .010372 DEBYE OSCILLATOR STRENGTH = .000003 EINSTEIN COEFFICIENTS: A= 7.3785E+03 1/SEC; B= 6.7578E+03 SEC/G TRANSITION BETWEEN EXCITED STATES 2 AND 10 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -252.0675924050 -251.7773999771 TRANSITION ENERGY = 1.9094E+15 [1/SEC] = 63689.88 [1/CM] = 7.90 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 .160521 -.070602 .175361 E*BOHR TRANSITION DIPOLE = .000000 .408006 -.179455 .445727 DEBYE OSCILLATOR STRENGTH = .005949 EINSTEIN COEFFICIENTS: A= 1.6097E+07 1/SEC; B= 1.2480E+07 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 3 STATE MULTIPLICITY = 1 STATE ENERGY = -251.9818181562 X Y Z NORM STATE DIPOLE = .000000 .120460 .830439 .839131 E*BOHR STATE DIPOLE = .000000 .306182 2.110783 2.132874 DEBYE TRANSITION BETWEEN EXCITED STATES 3 AND 4 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -251.9818181562 -251.9755278788 TRANSITION ENERGY = 4.1388E+13 [1/SEC] = 1380.56 [1/CM] = .17 [EV] X Y Z NORM TRANSITION DIPOLE = -1.026178 .000000 .000000 1.026178 E*BOHR TRANSITION DIPOLE = -2.608304 .000000 .000000 2.608304 DEBYE OSCILLATOR STRENGTH = .004416 EINSTEIN COEFFICIENTS: A= 5.6141E+03 1/SEC; B= 4.2737E+08 SEC/G TRANSITION BETWEEN EXCITED STATES 3 AND 5 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -251.9818181562 -251.9585965495 TRANSITION ENERGY = 1.5279E+14 [1/SEC] = 5096.55 [1/CM] = .63 [EV] X Y Z NORM TRANSITION DIPOLE = -.027871 .000000 .000000 .027871 E*BOHR TRANSITION DIPOLE = -.070842 .000000 .000000 .070842 DEBYE OSCILLATOR STRENGTH = .000012 EINSTEIN COEFFICIENTS: A= 2.0836E+02 1/SEC; B= 3.1526E+05 SEC/G TRANSITION BETWEEN EXCITED STATES 3 AND 6 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -251.9818181562 -251.9241634782 TRANSITION ENERGY = 3.7935E+14 [1/SEC] = 12653.74 [1/CM] = 1.57 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 .021021 -.018143 .027767 E*BOHR TRANSITION DIPOLE = .000000 .053430 -.046114 .070578 DEBYE OSCILLATOR STRENGTH = .000030 EINSTEIN COEFFICIENTS: A= 3.1652E+03 1/SEC; B= 3.1291E+05 SEC/G TRANSITION BETWEEN EXCITED STATES 3 AND 7 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -251.9818181562 -251.9048285854 TRANSITION ENERGY = 5.0657E+14 [1/SEC] = 16897.26 [1/CM] = 2.09 [EV] X Y Z NORM TRANSITION DIPOLE = .090956 .000000 .000000 .090956 E*BOHR TRANSITION DIPOLE = .231189 .000000 .000000 .231189 DEBYE OSCILLATOR STRENGTH = .000425 EINSTEIN COEFFICIENTS: A= 8.0870E+04 1/SEC; B= 3.3575E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 3 AND 8 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -251.9818181562 -251.8249235335 TRANSITION ENERGY = 1.0323E+15 [1/SEC] = 34434.39 [1/CM] = 4.27 [EV] X Y Z NORM TRANSITION DIPOLE = -.014200 .000000 .000000 .014200 E*BOHR TRANSITION DIPOLE = -.036092 .000000 .000000 .036092 DEBYE OSCILLATOR STRENGTH = .000021 EINSTEIN COEFFICIENTS: A= 1.6680E+04 1/SEC; B= 8.1829E+04 SEC/G TRANSITION BETWEEN EXCITED STATES 3 AND 9 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -251.9818181562 -251.7930788008 TRANSITION ENERGY = 1.2418E+15 [1/SEC] = 41423.50 [1/CM] = 5.14 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 .125904 -.146101 .192866 E*BOHR TRANSITION DIPOLE = .000000 .320018 -.371355 .490220 DEBYE OSCILLATOR STRENGTH = .004680 EINSTEIN COEFFICIENTS: A= 5.3570E+06 1/SEC; B= 1.5096E+07 SEC/G TRANSITION BETWEEN EXCITED STATES 3 AND 10 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -251.9818181562 -251.7773999771 TRANSITION ENERGY = 1.3450E+15 [1/SEC] = 44864.60 [1/CM] = 5.56 [EV] X Y Z NORM TRANSITION DIPOLE = -.082282 .000000 .000000 .082282 E*BOHR TRANSITION DIPOLE = -.209142 .000000 .000000 .209142 DEBYE OSCILLATOR STRENGTH = .000923 EINSTEIN COEFFICIENTS: A= 1.2388E+06 1/SEC; B= 2.7477E+06 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 4 STATE MULTIPLICITY = 1 STATE ENERGY = -251.9755278788 X Y Z NORM STATE DIPOLE = .000000 .135031 .819793 .830839 E*BOHR STATE DIPOLE = .000000 .343218 2.083721 2.111798 DEBYE TRANSITION BETWEEN EXCITED STATES 4 AND 5 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -251.9755278788 -251.9585965495 TRANSITION ENERGY = 1.1140E+14 [1/SEC] = 3716.00 [1/CM] = .46 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 .052529 -.129960 .140175 E*BOHR TRANSITION DIPOLE = .000000 .133517 -.330328 .356292 DEBYE OSCILLATOR STRENGTH = .000222 EINSTEIN COEFFICIENTS: A= 2.0429E+03 1/SEC; B= 7.9744E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 4 AND 6 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -251.9755278788 -251.9241634782 TRANSITION ENERGY = 3.3796E+14 [1/SEC] = 11273.18 [1/CM] = 1.40 [EV] X Y Z NORM TRANSITION DIPOLE = .001748 .000000 .000000 .001748 E*BOHR TRANSITION DIPOLE = .004442 .000000 .000000 .004442 DEBYE OSCILLATOR STRENGTH = .000000 EINSTEIN COEFFICIENTS: A= 8.8646E+00 1/SEC; B= 1.2394E+03 SEC/G TRANSITION BETWEEN EXCITED STATES 4 AND 7 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -251.9755278788 -251.9048285854 TRANSITION ENERGY = 4.6518E+14 [1/SEC] = 15516.70 [1/CM] = 1.92 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 .094899 .084258 .126906 E*BOHR TRANSITION DIPOLE = .000000 .241211 .214165 .322567 DEBYE OSCILLATOR STRENGTH = .000759 EINSTEIN COEFFICIENTS: A= 1.2191E+05 1/SEC; B= 6.5362E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 4 AND 8 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -251.9755278788 -251.8249235335 TRANSITION ENERGY = 9.9093E+14 [1/SEC] = 33053.83 [1/CM] = 4.10 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 .209867 .134032 .249015 E*BOHR TRANSITION DIPOLE = .000000 .533432 .340679 .632939 DEBYE OSCILLATOR STRENGTH = .006226 EINSTEIN COEFFICIENTS: A= 4.5372E+06 1/SEC; B= 2.5166E+07 SEC/G TRANSITION BETWEEN EXCITED STATES 4 AND 9 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -251.9755278788 -251.7930788008 TRANSITION ENERGY = 1.2005E+15 [1/SEC] = 40042.94 [1/CM] = 4.96 [EV] X Y Z NORM TRANSITION DIPOLE = .721150 .000000 .000000 .721150 E*BOHR TRANSITION DIPOLE = 1.832994 .000000 .000000 1.832994 DEBYE OSCILLATOR STRENGTH = .063256 EINSTEIN COEFFICIENTS: A= 6.7655E+07 1/SEC; B= 2.1106E+08 SEC/G TRANSITION BETWEEN EXCITED STATES 4 AND 10 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -251.9755278788 -251.7773999771 TRANSITION ENERGY = 1.3036E+15 [1/SEC] = 43484.05 [1/CM] = 5.39 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 -.359443 .221488 .422204 E*BOHR TRANSITION DIPOLE = .000000 -.913621 .562970 1.073144 DEBYE OSCILLATOR STRENGTH = .023545 EINSTEIN COEFFICIENTS: A= 2.9697E+07 1/SEC; B= 7.2344E+07 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 5 STATE MULTIPLICITY = 1 STATE ENERGY = -251.9585965495 X Y Z NORM STATE DIPOLE = .000000 .581893 -1.226515 1.357549 E*BOHR STATE DIPOLE = .000000 1.479036 -3.117514 3.450571 DEBYE TRANSITION BETWEEN EXCITED STATES 5 AND 6 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -251.9585965495 -251.9241634782 TRANSITION ENERGY = 2.2656E+14 [1/SEC] = 7557.19 [1/CM] = .94 [EV] X Y Z NORM TRANSITION DIPOLE = .000089 .000000 .000000 .000089 E*BOHR TRANSITION DIPOLE = .000227 .000000 .000000 .000227 DEBYE OSCILLATOR STRENGTH = .000000 EINSTEIN COEFFICIENTS: A= 6.9836E-03 1/SEC; B= 3.2410E+00 SEC/G TRANSITION BETWEEN EXCITED STATES 5 AND 7 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -251.9585965495 -251.9048285854 TRANSITION ENERGY = 3.5378E+14 [1/SEC] = 11800.70 [1/CM] = 1.46 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 .152867 -.193250 .246402 E*BOHR TRANSITION DIPOLE = .000000 .388552 -.491196 .626296 DEBYE OSCILLATOR STRENGTH = .002176 EINSTEIN COEFFICIENTS: A= 2.0216E+05 1/SEC; B= 2.4640E+07 SEC/G TRANSITION BETWEEN EXCITED STATES 5 AND 8 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -251.9585965495 -251.8249235335 TRANSITION ENERGY = 8.7953E+14 [1/SEC] = 29337.84 [1/CM] = 3.64 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 .047146 -.084299 .096587 E*BOHR TRANSITION DIPOLE = .000000 .119834 -.214269 .245502 DEBYE OSCILLATOR STRENGTH = .000831 EINSTEIN COEFFICIENTS: A= 4.7731E+05 1/SEC; B= 3.7861E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 5 AND 9 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -251.9585965495 -251.7930788008 TRANSITION ENERGY = 1.0891E+15 [1/SEC] = 36326.95 [1/CM] = 4.50 [EV] X Y Z NORM TRANSITION DIPOLE = .138333 .000000 .000000 .138333 E*BOHR TRANSITION DIPOLE = .351610 .000000 .000000 .351610 DEBYE OSCILLATOR STRENGTH = .002112 EINSTEIN COEFFICIENTS: A= 1.8587E+06 1/SEC; B= 7.7662E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 5 AND 10 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -251.9585965495 -251.7773999771 TRANSITION ENERGY = 1.1922E+15 [1/SEC] = 39768.05 [1/CM] = 4.93 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 -.068091 -.063600 .093173 E*BOHR TRANSITION DIPOLE = .000000 -.173070 -.161656 .236825 DEBYE OSCILLATOR STRENGTH = .001049 EINSTEIN COEFFICIENTS: A= 1.1063E+06 1/SEC; B= 3.5232E+06 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 6 STATE MULTIPLICITY = 1 STATE ENERGY = -251.9241634782 X Y Z NORM STATE DIPOLE = .000000 -.270946 .613963 .671090 E*BOHR STATE DIPOLE = .000000 -.688681 1.560550 1.705754 DEBYE TRANSITION BETWEEN EXCITED STATES 6 AND 7 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -251.9241634782 -251.9048285854 TRANSITION ENERGY = 1.2722E+14 [1/SEC] = 4243.52 [1/CM] = .53 [EV] X Y Z NORM TRANSITION DIPOLE = .404649 .000000 .000000 .404649 E*BOHR TRANSITION DIPOLE = 1.028522 .000000 .000000 1.028522 DEBYE OSCILLATOR STRENGTH = .002111 EINSTEIN COEFFICIENTS: A= 2.5352E+04 1/SEC; B= 6.6453E+07 SEC/G TRANSITION BETWEEN EXCITED STATES 6 AND 8 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -251.9241634782 -251.8249235335 TRANSITION ENERGY = 6.5297E+14 [1/SEC] = 21780.65 [1/CM] = 2.70 [EV] X Y Z NORM TRANSITION DIPOLE = -.028697 .000000 .000000 .028697 E*BOHR TRANSITION DIPOLE = -.072941 .000000 .000000 .072941 DEBYE OSCILLATOR STRENGTH = .000054 EINSTEIN COEFFICIENTS: A= 1.7241E+04 1/SEC; B= 3.3421E+05 SEC/G TRANSITION BETWEEN EXCITED STATES 6 AND 9 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -251.9241634782 -251.7930788008 TRANSITION ENERGY = 8.6250E+14 [1/SEC] = 28769.76 [1/CM] = 3.57 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 .000183 -.069668 .069668 E*BOHR TRANSITION DIPOLE = .000000 .000465 -.177079 .177080 DEBYE OSCILLATOR STRENGTH = .000424 EINSTEIN COEFFICIENTS: A= 2.3418E+05 1/SEC; B= 1.9698E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 6 AND 10 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -251.9241634782 -251.7773999771 TRANSITION ENERGY = 9.6566E+14 [1/SEC] = 32210.87 [1/CM] = 3.99 [EV] X Y Z NORM TRANSITION DIPOLE = -.008267 .000000 .000000 .008267 E*BOHR TRANSITION DIPOLE = -.021013 .000000 .000000 .021013 DEBYE OSCILLATOR STRENGTH = .000007 EINSTEIN COEFFICIENTS: A= 4.6278E+03 1/SEC; B= 2.7737E+04 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 7 STATE MULTIPLICITY = 1 STATE ENERGY = -251.9048285854 X Y Z NORM STATE DIPOLE = .000000 -.323396 .544290 .633117 E*BOHR STATE DIPOLE = .000000 -.821998 1.383459 1.609235 DEBYE TRANSITION BETWEEN EXCITED STATES 7 AND 8 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -251.9048285854 -251.8249235335 TRANSITION ENERGY = 5.2575E+14 [1/SEC] = 17537.13 [1/CM] = 2.17 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 -.103826 .052895 .116524 E*BOHR TRANSITION DIPOLE = .000000 -.263903 .134447 .296176 DEBYE OSCILLATOR STRENGTH = .000723 EINSTEIN COEFFICIENTS: A= 1.4838E+05 1/SEC; B= 5.5104E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 7 AND 9 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -251.9048285854 -251.7930788008 TRANSITION ENERGY = 7.3528E+14 [1/SEC] = 24526.24 [1/CM] = 3.04 [EV] X Y Z NORM TRANSITION DIPOLE = .130604 .000000 .000000 .130604 E*BOHR TRANSITION DIPOLE = .331964 .000000 .000000 .331964 DEBYE OSCILLATOR STRENGTH = .001271 EINSTEIN COEFFICIENTS: A= 5.0989E+05 1/SEC; B= 6.9226E+06 SEC/G TRANSITION BETWEEN EXCITED STATES 7 AND 10 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -251.9048285854 -251.7773999771 TRANSITION ENERGY = 8.3844E+14 [1/SEC] = 27967.35 [1/CM] = 3.47 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 -.095128 .131189 .162049 E*BOHR TRANSITION DIPOLE = .000000 -.241794 .333451 .411891 DEBYE OSCILLATOR STRENGTH = .002231 EINSTEIN COEFFICIENTS: A= 1.1639E+06 1/SEC; B= 1.0657E+07 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 8 STATE MULTIPLICITY = 1 STATE ENERGY = -251.8249235335 X Y Z NORM STATE DIPOLE = .000000 .198989 .511227 .548589 E*BOHR STATE DIPOLE = .000000 .505784 1.299420 1.394385 DEBYE TRANSITION BETWEEN EXCITED STATES 8 AND 9 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -251.8249235335 -251.7930788008 TRANSITION ENERGY = 2.0953E+14 [1/SEC] = 6989.11 [1/CM] = .87 [EV] X Y Z NORM TRANSITION DIPOLE = .823257 .000000 .000000 .823257 E*BOHR TRANSITION DIPOLE = 2.092526 .000000 .000000 2.092526 DEBYE OSCILLATOR STRENGTH = .014389 EINSTEIN COEFFICIENTS: A= 4.6882E+05 1/SEC; B= 2.7506E+08 SEC/G TRANSITION BETWEEN EXCITED STATES 8 AND 10 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -251.8249235335 -251.7773999771 TRANSITION ENERGY = 3.1269E+14 [1/SEC] = 10430.22 [1/CM] = 1.29 [EV] X Y Z NORM TRANSITION DIPOLE = .000000 -.569762 .665518 .876096 E*BOHR TRANSITION DIPOLE = .000000 -1.448202 1.691592 2.226831 DEBYE OSCILLATOR STRENGTH = .024318 EINSTEIN COEFFICIENTS: A= 1.7646E+06 1/SEC; B= 3.1150E+08 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 9 STATE MULTIPLICITY = 1 STATE ENERGY = -251.7930788008 X Y Z NORM STATE DIPOLE = .000000 -.283539 .761112 .812210 E*BOHR STATE DIPOLE = .000000 -.720689 1.934568 2.064448 DEBYE TRANSITION BETWEEN EXCITED STATES 9 AND 10 STATE MULTIPLICITIES= 1 1 STATE ENERGIES = -251.7930788008 -251.7773999771 TRANSITION ENERGY = 1.0316E+14 [1/SEC] = 3441.10 [1/CM] = .43 [EV] X Y Z NORM TRANSITION DIPOLE = -.533829 .000000 .000000 .533829 E*BOHR TRANSITION DIPOLE = -1.356868 .000000 .000000 1.356868 DEBYE OSCILLATOR STRENGTH = .002979 EINSTEIN COEFFICIENTS: A= 2.3527E+04 1/SEC; B= 1.1565E+08 SEC/G EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 10 STATE MULTIPLICITY = 1 STATE ENERGY = -251.7773999771 X Y Z NORM STATE DIPOLE = .000000 .941091 -.179561 .958068 E*BOHR STATE DIPOLE = .000000 2.392033 -.456401 2.435184 DEBYE CIS NATURAL ORBITAL OCCUPATION NUMBERS FOR EXCITED STATE 1 ARE 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.9998 1.9989 1.9005 1.1009 .8991 .0995 .0011 .0002 .0000 .0000 .0000 .0000 .0000 .0000 .0000 .0000 .0000 .0000 .0000 .0000 THERE ARE 25.0000 ELECTRONS IN PRINCIPAL CIS NATURAL ORBITALS. 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.398884 -1.391663 -1.695405 1.177502 7 N 1 X .000000 .000000 .000000 .000000 8 N 1 Y -.211836 -.639487 -.127661 -.648250 9 N 1 Z .201735 -1.127679 -.922388 .410217 10 F 2 S -.046778 .002256 -.004165 .009270 11 F 2 S .629999 -.342184 -.368010 -.140902 12 F 2 X -.324511 -.218973 -.143892 -.151526 13 F 2 Y -.098619 .101170 .018148 .080773 14 F 2 Z -.280308 .189921 -.508069 -.160641 15 F 2 S -.628375 .669667 .712548 .165198 16 F 2 X .249629 .531714 .433211 .181323 17 F 2 Y .197814 -.228068 -.240960 -.056383 18 F 2 Z .213881 -.103325 .592850 .153080 19 F 3 S -.046778 .002256 -.004165 .009270 20 F 3 S .629999 -.342184 -.368010 -.140902 21 F 3 X .324511 .218973 .143892 .151526 22 F 3 Y -.098619 .101170 .018148 .080773 23 F 3 Z -.280308 .189921 -.508069 -.160641 24 F 3 S -.628375 .669667 .712548 .165198 25 F 3 X -.249629 -.531714 -.433211 -.181323 26 F 3 Y .197814 -.228068 -.240960 -.056383 27 F 3 Z .213881 -.103325 .592850 .153080 28 H 4 S -.722292 .072200 .681004 .545482 29 H 4 S .413565 .918637 .048397 -1.090740 THE CIS NATURAL ORBITALS HAVE BEEN PUNCHED. ..... DONE WITH CIS ENERGY ..... STEP CPU TIME = 1.02 TOTAL CPU TIME = 1.7 ( .0 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 42.00% ----------------------------------------------------------- CIS PROPERTIES...FOR THE WAVEFUNCTION OF EXCITED STATE 1 USING THE EXPECTATION VALUE DENSITY ----------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -502.1717995964 TWO ELECTRON ENERGY = 174.4743494294 NUCLEAR REPULSION ENERGY = 75.6264088392 ------------------ TOTAL ENERGY = -252.0710413278 ELECTRON-ELECTRON POTENTIAL ENERGY = 174.4743494294 NUCLEUS-ELECTRON POTENTIAL ENERGY = -754.4837380961 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 75.6264088392 ------------------ TOTAL POTENTIAL ENERGY = -504.3829798275 TOTAL KINETIC ENERGY = 252.3119384998 VIRIAL RATIO (V/T) = 1.9990452407 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 N 1 S 1.98814 1.97902 2 N 1 S .41164 .54360 3 N 1 X .67554 .67754 4 N 1 Y .47329 .45402 5 N 1 Z .55855 .54466 6 N 1 S 1.25335 .88630 7 N 1 X .55755 .64297 8 N 1 Y .43633 .55421 9 N 1 Z .62640 .63785 10 F 2 S 1.98571 1.98251 11 F 2 S .45912 .63855 12 F 2 X .73206 .73408 13 F 2 Y .84691 .85699 14 F 2 Z .84402 .84974 15 F 2 S 1.54826 1.25836 16 F 2 X .88432 .91060 17 F 2 Y .96798 .97499 18 F 2 Z .95814 .95013 19 F 3 S 1.98571 1.98251 20 F 3 S .45912 .63855 21 F 3 X .73206 .73408 22 F 3 Y .84691 .85699 23 F 3 Z .84402 .84974 24 F 3 S 1.54826 1.25836 25 F 3 X .88432 .91060 26 F 3 Y .96798 .97499 27 F 3 Z .95814 .95013 28 H 4 S .43804 .44365 29 H 4 S .12814 .32428 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 1 6.9876939 2 -.1326133 9.4101401 3 -.1326133 -.0324574 9.4101401 4 .2583143 -.0185498 -.0185498 .3449645 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 N 6.980782 .019218 6.920177 .079823 2 F 9.226520 -.226520 9.155946 -.155946 3 F 9.226520 -.226520 9.155946 -.155946 4 H .566179 .433821 .767931 .232069 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .000000 -.038901 .010318 .00 (A.U.) DX DY DZ /D/ (DEBYE) .000000 -1.770252 1.242655 2.162865 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = .05 TOTAL CPU TIME = 1.7 ( .0 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 43.25% 440000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Wed Mar 17 14:43:36 2010 DDI: 262808 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 1.602238 + 0.137264 = 1.739502 1: 0.002539 + 0.006704 = 0.009243 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Wed Mar 17 14:43:39 CDT 2010 Files used on the master node P-Chem-IMac-3.local were: -rw-r--r-- 1 student wheel 480 Mar 17 14:43 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F05 -rw-r--r-- 1 student wheel 1047040 Mar 17 14:43 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F10 -rw-r--r-- 1 student wheel 12880 Mar 17 14:43 /Users/Shared/HNF2_3-21G_UVVIS_corrected.F12 0.101u 0.168s 0:06.09 4.2% 0+0k 2+10io 0pf+0w