----- GAMESS execution script ----- This job is running on host P-Chem-IMac-3.local under operating system Darwin at Wed Mar 3 13:41:30 CST 2010 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Avail Capacity Mounted on /dev/disk0s3 78019632 17351604 60412028 22% / cp HNF2_AM1_DZV_Hessian.inp /Users/Shared/HNF2_AM1_DZV_Hessian.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_AM1_DZV_Hessian.efp setenv IRCDATA /Users/Shared/DATIRC/HNF2_AM1_DZV_Hessian.irc setenv INPUT /Users/Shared/HNF2_AM1_DZV_Hessian.F05 setenv PUNCH /Users/Shared/DATIRC/HNF2_AM1_DZV_Hessian.dat setenv AOINTS /Users/Shared/HNF2_AM1_DZV_Hessian.F08 setenv MOINTS /Users/Shared/HNF2_AM1_DZV_Hessian.F09 setenv DICTNRY /Users/Shared/HNF2_AM1_DZV_Hessian.F10 setenv DRTFILE /Users/Shared/HNF2_AM1_DZV_Hessian.F11 setenv CIVECTR /Users/Shared/HNF2_AM1_DZV_Hessian.F12 setenv CASINTS /Users/Shared/HNF2_AM1_DZV_Hessian.F13 setenv CIINTS /Users/Shared/HNF2_AM1_DZV_Hessian.F14 setenv WORK15 /Users/Shared/HNF2_AM1_DZV_Hessian.F15 setenv WORK16 /Users/Shared/HNF2_AM1_DZV_Hessian.F16 setenv CSFSAVE /Users/Shared/HNF2_AM1_DZV_Hessian.F17 setenv FOCKDER /Users/Shared/HNF2_AM1_DZV_Hessian.F18 setenv WORK19 /Users/Shared/HNF2_AM1_DZV_Hessian.F19 setenv DASORT /Users/Shared/HNF2_AM1_DZV_Hessian.F20 setenv DFTINTS /Users/Shared/HNF2_AM1_DZV_Hessian.F21 setenv DFTGRID /Users/Shared/HNF2_AM1_DZV_Hessian.F22 setenv JKFILE /Users/Shared/HNF2_AM1_DZV_Hessian.F23 setenv ORDINT /Users/Shared/HNF2_AM1_DZV_Hessian.F24 setenv EFPIND /Users/Shared/HNF2_AM1_DZV_Hessian.F25 setenv PCMDATA /Users/Shared/HNF2_AM1_DZV_Hessian.F26 setenv PCMINTS /Users/Shared/HNF2_AM1_DZV_Hessian.F27 setenv SVPWRK1 /Users/Shared/HNF2_AM1_DZV_Hessian.F26 setenv SVPWRK2 /Users/Shared/HNF2_AM1_DZV_Hessian.F27 setenv MLTPL /Users/Shared/HNF2_AM1_DZV_Hessian.F28 setenv MLTPLT /Users/Shared/HNF2_AM1_DZV_Hessian.F29 setenv DAFL30 /Users/Shared/HNF2_AM1_DZV_Hessian.F30 setenv SOINTX /Users/Shared/HNF2_AM1_DZV_Hessian.F31 setenv SOINTY /Users/Shared/HNF2_AM1_DZV_Hessian.F32 setenv SOINTZ /Users/Shared/HNF2_AM1_DZV_Hessian.F33 setenv SORESC /Users/Shared/HNF2_AM1_DZV_Hessian.F34 setenv SIMEN /Users/Shared/DATIRC/HNF2_AM1_DZV_Hessian.simen setenv SIMCOR /Users/Shared/DATIRC/HNF2_AM1_DZV_Hessian.simcor setenv GCILIST /Users/Shared/HNF2_AM1_DZV_Hessian.F37 setenv HESSIAN /Users/Shared/HNF2_AM1_DZV_Hessian.F38 setenv SOCCDAT /Users/Shared/HNF2_AM1_DZV_Hessian.F40 setenv AABB41 /Users/Shared/HNF2_AM1_DZV_Hessian.F41 setenv BBAA42 /Users/Shared/HNF2_AM1_DZV_Hessian.F42 setenv BBBB43 /Users/Shared/HNF2_AM1_DZV_Hessian.F43 setenv MCQD50 /Users/Shared/HNF2_AM1_DZV_Hessian.F50 setenv MCQD51 /Users/Shared/HNF2_AM1_DZV_Hessian.F51 setenv MCQD52 /Users/Shared/HNF2_AM1_DZV_Hessian.F52 setenv MCQD53 /Users/Shared/HNF2_AM1_DZV_Hessian.F53 setenv MCQD54 /Users/Shared/HNF2_AM1_DZV_Hessian.F54 setenv MCQD55 /Users/Shared/HNF2_AM1_DZV_Hessian.F55 setenv MCQD56 /Users/Shared/HNF2_AM1_DZV_Hessian.F56 setenv MCQD57 /Users/Shared/HNF2_AM1_DZV_Hessian.F57 setenv MCQD58 /Users/Shared/HNF2_AM1_DZV_Hessian.F58 setenv MCQD59 /Users/Shared/HNF2_AM1_DZV_Hessian.F59 setenv MCQD60 /Users/Shared/HNF2_AM1_DZV_Hessian.F60 setenv MCQD61 /Users/Shared/HNF2_AM1_DZV_Hessian.F61 setenv MCQD62 /Users/Shared/HNF2_AM1_DZV_Hessian.F62 setenv MCQD63 /Users/Shared/HNF2_AM1_DZV_Hessian.F63 setenv MCQD64 /Users/Shared/HNF2_AM1_DZV_Hessian.F64 setenv NMRINT1 /Users/Shared/HNF2_AM1_DZV_Hessian.F61 setenv NMRINT2 /Users/Shared/HNF2_AM1_DZV_Hessian.F62 setenv NMRINT3 /Users/Shared/HNF2_AM1_DZV_Hessian.F63 setenv NMRINT4 /Users/Shared/HNF2_AM1_DZV_Hessian.F64 setenv NMRINT5 /Users/Shared/HNF2_AM1_DZV_Hessian.F65 setenv NMRINT6 /Users/Shared/HNF2_AM1_DZV_Hessian.F66 setenv DCPHFH2 /Users/Shared/HNF2_AM1_DZV_Hessian.F67 setenv DCPHF21 /Users/Shared/HNF2_AM1_DZV_Hessian.F68 setenv ELNUINT /Users/Shared/HNF2_AM1_DZV_Hessian.F67 setenv NUNUINT /Users/Shared/HNF2_AM1_DZV_Hessian.F68 setenv GVVPT /Users/Shared/HNF2_AM1_DZV_Hessian.F69 setenv NUMOIN /Users/Shared/HNF2_AM1_DZV_Hessian.F69 setenv NUMOCAS /Users/Shared/HNF2_AM1_DZV_Hessian.F70 setenv NUELMO /Users/Shared/HNF2_AM1_DZV_Hessian.F71 setenv NUELCAS /Users/Shared/HNF2_AM1_DZV_Hessian.F72 setenv GMCREF /Users/Shared/HNF2_AM1_DZV_Hessian.F70 setenv GMCO2R /Users/Shared/HNF2_AM1_DZV_Hessian.F71 setenv GMCROC /Users/Shared/HNF2_AM1_DZV_Hessian.F72 setenv GMCOOC /Users/Shared/HNF2_AM1_DZV_Hessian.F73 setenv GMCCC0 /Users/Shared/HNF2_AM1_DZV_Hessian.F74 setenv GMCHMA /Users/Shared/HNF2_AM1_DZV_Hessian.F75 setenv GMCEI1 /Users/Shared/HNF2_AM1_DZV_Hessian.F76 setenv GMCEI2 /Users/Shared/HNF2_AM1_DZV_Hessian.F77 setenv GMCEOB /Users/Shared/HNF2_AM1_DZV_Hessian.F78 setenv GMCEDT /Users/Shared/HNF2_AM1_DZV_Hessian.F79 setenv GMCERF /Users/Shared/HNF2_AM1_DZV_Hessian.F80 setenv GMCHCR /Users/Shared/HNF2_AM1_DZV_Hessian.F81 setenv GMCGJK /Users/Shared/HNF2_AM1_DZV_Hessian.F82 setenv GMCGAI /Users/Shared/HNF2_AM1_DZV_Hessian.F83 setenv GMCGEO /Users/Shared/HNF2_AM1_DZV_Hessian.F84 setenv GMCTE1 /Users/Shared/HNF2_AM1_DZV_Hessian.F85 setenv GMCTE2 /Users/Shared/HNF2_AM1_DZV_Hessian.F86 setenv GMCHEF /Users/Shared/HNF2_AM1_DZV_Hessian.F87 setenv GMCMOL /Users/Shared/HNF2_AM1_DZV_Hessian.F88 setenv GMCMOS /Users/Shared/HNF2_AM1_DZV_Hessian.F89 setenv GMCWGT /Users/Shared/HNF2_AM1_DZV_Hessian.F90 setenv GMCRM2 /Users/Shared/HNF2_AM1_DZV_Hessian.F91 setenv GMCRM1 /Users/Shared/HNF2_AM1_DZV_Hessian.F92 setenv GMCR00 /Users/Shared/HNF2_AM1_DZV_Hessian.F93 setenv GMCRP1 /Users/Shared/HNF2_AM1_DZV_Hessian.F94 setenv GMCRP2 /Users/Shared/HNF2_AM1_DZV_Hessian.F95 setenv GMCVEF /Users/Shared/HNF2_AM1_DZV_Hessian.F96 setenv GMCDIN /Users/Shared/HNF2_AM1_DZV_Hessian.F97 setenv GMC2SZ /Users/Shared/HNF2_AM1_DZV_Hessian.F98 setenv GMCCCS /Users/Shared/HNF2_AM1_DZV_Hessian.F99 unset echo /Applications/gamess/ddikick.x /Applications/gamess/gamess.Apr112008R1.x HNF2_AM1_DZV_Hessian -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_AM1_DZV_Hessian ****************************************************** * 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 3 13:41:30 2010 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! File created by MacMolPlt 7.2.1 INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=HESSIAN EXETYP=RUN MAXIT=30 MULT=1 $END INPUT CARD> $SYSTEM TIMLIM=525600 MEMORY=1000000 $END INPUT CARD> $BASIS GBASIS=DZV $END INPUT CARD> $GUESS GUESS=MOREAD NORB=13 $END INPUT CARD> $SCF DIRSCF=.TRUE. $END INPUT CARD> $FORCE METHOD=SEMINUM VIBSIZ=0.010000 VIBANL=.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 INPUT CARD> $VEC INPUT CARD> 1 1 0.00000000E+00 9.99999997E-07-3.99999999E-06-1.60000000E-05 0.00000000E+00 INPUT CARD> 1 2 0.00000000E+00 3.22999986E-04-9.99999997E-07-9.99999997E-07 7.09339023E-01 INPUT CARD> 1 3-2.88000010E-04 1.33400003E-03 5.84999972E-04-4.38999996E-04-5.40000001E-05 INPUT CARD> 1 4-1.40999997E-04 5.09999991E-05-9.00000032E-06-7.04572976E-01 2.84999987E-04 INPUT CARD> 1 5-1.32200005E-03 5.81000000E-04 4.36000002E-04 5.40000001E-05-1.42000004E-04 INPUT CARD> 1 6-4.99999987E-05 9.00000032E-06 9.99999997E-07 0.00000000E+00 INPUT CARD> 2 1-2.80000004E-05-3.98000004E-04 1.17299997E-03 0.00000000E+00-7.00000010E-06 INPUT CARD> 2 2 1.10000001E-05 9.99999997E-07 4.26000013E-04 2.62999994E-04-7.04572022E-01 INPUT CARD> 2 3 3.96999996E-04-1.68200000E-03-5.75000013E-04 4.52000007E-04 6.39999998E-05 INPUT CARD> 2 4-5.50000004E-05-2.49999994E-05-2.70000000E-05-7.09338009E-01 3.99000011E-04 INPUT CARD> 2 5-1.69099995E-03 5.78999985E-04 4.55000001E-04 6.39999998E-05 5.40000001E-05 INPUT CARD> 2 6-2.59999997E-05-2.70000000E-05-1.55000002E-04-9.99999975E-05 INPUT CARD> 3 1-9.99388993E-01-1.26100006E-03-2.42300006E-03 0.00000000E+00-1.59200002E-03 INPUT CARD> 3 2-2.04399996E-03 0.00000000E+00 2.45000003E-04 6.05000008E-04 5.29999998E-05 INPUT CARD> 3 3-4.13000002E-04 8.26000003E-04-1.88000005E-04 1.61999997E-04 6.29999995E-05 INPUT CARD> 3 4 4.51000000E-04-3.56000004E-04-1.53999994E-04 5.29999998E-05-4.13000002E-04 INPUT CARD> 3 5 8.26000003E-04 1.88000005E-04 1.61999997E-04 6.29999995E-05-4.51000000E-04 INPUT CARD> 3 6-3.56000004E-04-1.53999994E-04-1.50000007E-04 3.11000011E-04 INPUT CARD> 4 1 9.45490003E-02-1.99017003E-01-1.22822002E-01 0.00000000E+00-8.39210004E-02 INPUT CARD> 4 2-4.79589999E-02 0.00000000E+00 8.80299974E-03-1.61589999E-02 1.56402007E-01 INPUT CARD> 4 3-3.44518989E-01-2.97488987E-01-6.45280033E-02 4.21239994E-02 4.31799982E-03 INPUT CARD> 4 4-1.77979991E-02 1.15860002E-02 1.22099998E-03 1.56400993E-01-3.44518006E-01 INPUT CARD> 4 5-2.97488987E-01 6.45280033E-02 4.21239994E-02 4.31799982E-03 1.77979991E-02 INPUT CARD> 4 6 1.15860002E-02 1.22099998E-03-3.24370004E-02 2.15530004E-02 INPUT CARD> 5 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.20295003E-01 0.00000000E+00 INPUT CARD> 5 2 0.00000000E+00-1.03169996E-02 0.00000000E+00 0.00000000E+00 1.76507995E-01 INPUT CARD> 5 3-3.85996997E-01-3.66993994E-01-3.44760008E-02 3.53909992E-02 3.51099996E-03 INPUT CARD> 5 4-1.69489998E-02 1.73119996E-02-4.49999992E-04-1.76507995E-01 3.85996997E-01 INPUT CARD> 5 5 3.66993994E-01-3.44760008E-02-3.53920013E-02-3.51099996E-03-1.69489998E-02 INPUT CARD> 5 6-1.73119996E-02 4.49999992E-04 0.00000000E+00 0.00000000E+00 INPUT CARD> 6 1 1.89486995E-01-4.35690999E-01-3.83363992E-01 0.00000000E+00 7.02029988E-02 INPUT CARD> 6 2-1.45758003E-01 0.00000000E+00 2.36959998E-02-4.50990014E-02-8.41490030E-02 INPUT CARD> 6 3 1.87046006E-01 2.37564996E-01-1.19783998E-01 1.08631998E-01 2.53099995E-03 INPUT CARD> 6 4-2.97730006E-02 2.97609996E-02 4.19599982E-03-8.41490030E-02 1.87046006E-01 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=HESSIAN EXETYP=RUN MPLEVL= 0 CITYP =NONE 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 ------------------------------------------ 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 = .1 ( .0 MIN) TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00% --------------------------------- HESSIAN MATRIX CONTROL PARAMETERS --------------------------------- METHOD=SEMINUM NVIB = 1 VIBSIZ= .01000 RDHESS= F PURIFY= F PRTIFC= F VIBANL= T DECOMP= F PROJCT= F SCLFAC= 1.00000 PRTSCN= F NPRT = 0 PULCOR= F NPUN = 0 REDOVB= T THERMOCHEMISTRY WILL BE PRINTED FOR 1 TEMPERATURES: 298.15000 * * * EFFICIENCY NOTE * * * THIS CALCULATION CAN BE RUN WITH DIFFERENTIATION METHOD=ANALYTIC THIS MIGHT BE MORE ACCURATE AND/OR FASTER THAN YOUR CHOICE, BUT THE REQUESTED CALCULATION METHOD=SEMINUM IS PROCEEDING. 1 ATOM 0 ------------------- COORD 0 NUCLEAR COORDINATES ------------------- VIB 0 ATOM X Y Z 1 N .000000 -1.160386 -.305115 2 F -2.082667 .433201 .093523 3 F 2.082667 .433201 .093523 4 H .000000 -2.255653 1.256101 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .00 TOTAL CPU TIME = .1 ( .0 MIN) TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00% ------------- GUESS OPTIONS ------------- GUESS =MOREAD NORB = 13 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY MOREAD ROUTINE. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 13 ORBITALS ARE OCCUPIED ( 3 CORE ORBITALS). 1=A 2=A 3=A 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A 23=A 24=A 25=A 26=A 27=A 28=A 29=A ...... 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 = .11 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-05 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= .01 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -253.7409128420 -253.7409128420 .000004661 .000000000 82030 230 ---------------START SECOND ORDER SCF--------------- 2 1 0 -253.7409165908 -.0000037487 .000003768 .000001208 78066 1507 3 2 0 -253.7409165908 .0000000000 .000001465 .000000755 76873 1850 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= .7 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 -253.7409165908 AFTER 3 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 .000003 .000028 .999389 -.094549 -.000001 2 N 1 S .000042 .000396 .001261 .199015 .000002 3 N 1 S -.000125 -.001166 .002423 .122821 .000001 4 N 1 X .000016 -.000002 .000000 .000001 -.120294 5 N 1 Y .000001 .000007 .001592 .083921 .000001 6 N 1 Z -.000001 -.000011 .002044 .047958 .000000 7 N 1 X -.000321 .000034 .000000 .000000 .010317 8 N 1 Y -.000045 -.000424 -.000245 -.008802 .000000 9 N 1 Z -.000028 -.000262 -.000605 .016159 .000000 10 F 2 S -.627648 .778230 -.000053 -.156400 -.176510 11 F 2 S .000243 -.000426 .000413 .344516 .386000 12 F 2 S -.001141 .001818 -.000826 .297487 .366996 13 F 2 X -.000519 .000636 .000188 .064527 .034476 14 F 2 Y .000386 -.000497 -.000162 -.042124 -.035391 15 F 2 Z .000047 -.000070 -.000063 -.004318 -.003511 16 F 2 X .000146 .000039 -.000451 .017798 .016949 17 F 2 Y -.000048 .000031 .000356 -.011586 -.017312 18 F 2 Z .000012 .000025 .000154 -.001221 .000450 19 F 3 S .778231 .627647 -.000053 -.156403 .176507 20 F 3 S -.000327 -.000365 .000413 .344523 -.385995 21 F 3 S .001500 .001535 -.000826 .297493 -.366992 22 F 3 X -.000642 -.000512 -.000188 -.064527 .034475 23 F 3 Y -.000483 -.000404 -.000162 -.042124 .035391 24 F 3 Z -.000061 -.000058 -.000063 -.004318 .003511 25 F 3 X .000135 -.000069 .000451 -.017798 .016949 26 F 3 Y .000053 .000020 .000356 -.011586 .017312 27 F 3 Z -.000006 .000027 .000154 -.001221 -.000450 28 H 4 S .000016 .000154 .000150 .032436 .000000 29 H 4 S .000011 .000099 -.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 .000001 .000000 2 N 1 S .435692 -.083488 -.095277 -.000003 -.000001 3 N 1 S .383366 -.035434 -.069346 -.000003 .000000 4 N 1 X .000000 -.000001 -.000009 .375097 .011470 5 N 1 Y -.070201 -.295978 .196116 .000006 -.000002 6 N 1 Z .145757 .299536 .219685 .000006 .000004 7 N 1 X .000000 .000000 -.000001 .038941 -.007313 8 N 1 Y -.023696 -.016918 .059638 .000002 .000000 9 N 1 Z .045099 .070375 .083274 .000002 .000001 10 F 2 S .084148 -.024279 .011949 -.036149 .001489 11 F 2 S -.187045 .062610 -.024466 .094463 -.005397 12 F 2 S -.237564 .052933 -.050629 .090599 -.001245 13 F 2 X .119784 -.250419 .306784 -.137632 .008779 14 F 2 Y -.108632 -.064002 .172795 .412378 -.108371 15 F 2 Z -.002531 .273724 .303001 .085738 .537494 16 F 2 X .029773 -.119093 .133854 -.073952 .005840 17 F 2 Y -.029761 -.026460 .082239 .190911 -.052838 18 F 2 Z -.004196 .115202 .134442 .034511 .254719 19 F 3 S .084148 -.024279 .011947 .036150 -.001489 20 F 3 S -.187045 .062610 -.024461 -.094464 .005398 21 F 3 S -.237563 .052934 -.050624 -.090601 .001245 22 F 3 X -.119784 .250422 -.306782 -.137647 .008777 23 F 3 Y -.108633 -.064002 .172817 -.412373 .108380 24 F 3 Z -.002531 .273728 .303012 -.085721 -.537493 25 F 3 X -.029773 .119094 -.133853 -.073958 .005839 26 F 3 Y -.029761 -.026460 .082248 -.190909 .052842 27 F 3 Z -.004196 .115204 .134447 -.034503 -.254718 28 H 4 S .182622 .170951 -.015299 -.000001 .000002 29 H 4 S -.009618 .105640 -.024782 -.000001 .000001 11 12 13 14 15 -.6516 -.6514 -.5179 .1851 .2127 A A A A A 1 N 1 S -.021548 -.000023 .076479 .132480 .000000 2 N 1 S .049419 .000052 -.188577 -.243781 .000001 3 N 1 S .090436 .000095 -.278483 -1.516428 -.000013 4 N 1 X .000163 -.153742 .000000 -.000004 .601704 5 N 1 Y -.297440 -.000310 .185410 -.150548 .000010 6 N 1 Z .089695 .000095 .580873 -.299229 -.000004 7 N 1 X -.000032 .030618 .000000 -.000006 .951705 8 N 1 Y -.027945 -.000029 .089550 -.063440 .000017 9 N 1 Z -.000888 -.000001 .237438 -.652853 -.000011 10 F 2 S -.008595 .007460 -.001875 -.027653 -.052850 11 F 2 S .028280 -.028320 .011706 .036987 .088352 12 F 2 S .001468 .008547 -.017358 .278528 .492458 13 F 2 X -.000274 .493327 .031963 .222471 .155636 14 F 2 Y .450706 .239639 -.112539 -.114806 -.262779 15 F 2 Z -.173170 .042359 -.320618 -.016431 -.053490 16 F 2 X -.006713 .248420 .007199 .269905 .212754 17 F 2 Y .230617 .100565 -.062975 -.150120 -.305881 18 F 2 Z -.082646 .016434 -.179342 .010070 -.086748 19 F 3 S -.008579 -.007478 -.001875 -.027654 .052852 20 F 3 S .028220 .028378 .011706 .036988 -.088355 21 F 3 S .001485 -.008545 -.017358 .278534 -.492470 22 F 3 X -.000762 .493322 -.031963 -.222473 .155642 23 F 3 Y .451203 -.238692 -.112539 -.114809 .262781 24 F 3 Z -.173072 -.042721 -.320616 -.016432 .053491 25 F 3 X .006192 .248432 -.007199 -.269908 .212762 26 F 3 Y .230825 -.100081 -.062975 -.150124 .305882 27 F 3 Z -.082608 -.016607 -.179341 .010069 .086752 28 H 4 S .184835 .000193 .125278 .049799 .000001 29 H 4 S .135699 .000142 .057262 1.601191 .000034 16 17 18 19 20 .2234 .6048 .6296 .6674 .9957 A A A A A 1 N 1 S -.039431 .000293 .000000 -.044518 .021430 2 N 1 S .145153 -.208496 .000000 .231108 .168643 3 N 1 S -.161975 .720943 -.000002 .215125 -.656939 4 N 1 X -.000011 -.000003 -.914787 -.000001 .000000 5 N 1 Y .557364 -.716848 .000002 .365654 .148523 6 N 1 Z -.112136 -.460996 .000003 -.694786 -.316830 7 N 1 X -.000018 .000005 1.443609 .000002 .000001 8 N 1 Y .960144 1.338976 -.000003 -.980197 -.244087 9 N 1 Z -.361976 .667473 -.000004 1.495864 .226752 10 F 2 S .050101 .011786 -.009521 -.009868 -.035346 11 F 2 S -.094441 .059435 -.045420 .013725 .183173 12 F 2 S -.415985 -.555484 .501154 .183579 .085523 13 F 2 X -.249154 .133510 -.232246 -.053878 -.119391 14 F 2 Y .090427 -.140535 .080592 .094255 -.037837 15 F 2 Z .040127 -.063822 .037145 -.107786 .405698 16 F 2 X -.320322 -.310092 .084962 .101585 .292177 17 F 2 Y .092432 .041430 -.170822 .027581 -.077350 18 F 2 Z .091019 -.016381 -.061506 -.164600 -.530394 19 F 3 S .050099 .011786 .009521 -.009868 -.035346 20 F 3 S -.094437 .059435 .045420 .013725 .183174 21 F 3 S -.415966 -.555488 -.501151 .183578 .085522 22 F 3 X .249149 -.133512 -.232245 .053877 .119391 23 F 3 Y .090417 -.140536 -.080591 .094255 -.037837 24 F 3 Z .040125 -.063823 -.037144 -.107786 .405702 25 F 3 X .320313 .310093 .084961 -.101585 -.292178 26 F 3 Y .092421 .041432 .170822 .027581 -.077350 27 F 3 Z .091016 -.016381 .061507 -.164599 -.530399 28 H 4 S .049557 .091506 .000000 -.163762 .905287 29 H 4 S 1.287374 -.066077 .000001 -.859292 -.563817 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 .035390 .000000 .055832 2 N 1 S .044671 .000014 -.750085 -.000008 -.593673 3 N 1 S .117994 -.000047 2.336666 .000019 .558307 4 N 1 X .000000 -.007931 .000002 -.292705 .000001 5 N 1 Y .054086 -.000008 .470674 .000003 .173555 6 N 1 Z .007326 .000001 -.130776 -.000001 -.211661 7 N 1 X -.000002 -.045165 -.000001 -.087018 .000001 8 N 1 Y .447036 .000008 -.410889 -.000002 .090071 9 N 1 Z .059851 -.000014 .649759 .000003 -.440375 10 F 2 S .000531 .001834 .031472 .038573 -.015198 11 F 2 S .039601 -.000758 -.121927 -.236996 .117745 12 F 2 S -.176578 -.025164 -.204133 .082851 -.127005 13 F 2 X .427645 .027815 .332131 .297242 -.097901 14 F 2 Y .416035 -.164770 -.331775 -.474884 .199207 15 F 2 Z .129797 .587165 .002417 -.146022 -.369030 16 F 2 X -.594952 -.048129 -.657279 -.531845 .122917 17 F 2 Y -.503911 .232391 .683523 .725576 -.340381 18 F 2 Z -.150401 -.787390 -.009516 .219954 .663262 19 F 3 S .000531 -.001835 .031473 -.038573 -.015198 20 F 3 S .039601 .000765 -.121931 .236995 .117743 21 F 3 S -.176577 .025171 -.204131 -.082855 -.127005 22 F 3 X -.427646 .027829 -.332133 .297239 .097899 23 F 3 Y .416036 .164784 -.331774 .474881 .199203 24 F 3 Z .129798 -.587164 .002392 .146018 -.369027 25 F 3 X .594954 -.048157 .657285 -.531838 -.122913 26 F 3 Y -.503914 -.232421 .683523 -.725569 -.340374 27 F 3 Z -.150402 .787391 -.009482 -.219949 .663259 28 H 4 S .050303 .000000 .305675 .000004 .872010 29 H 4 S .060854 .000020 -1.179207 -.000010 -.742036 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 .000003 -.947637 3 N 1 S -.000002 2.605471 -.000009 3.357507 4 N 1 X .161254 .000000 -.320679 -.000001 5 N 1 Y .000000 -.039226 -.000001 .219546 6 N 1 Z .000000 -.086700 .000000 .129321 7 N 1 X -.717599 .000000 -.753735 -.000002 8 N 1 Y -.000001 -.294636 -.000002 .819513 9 N 1 Z -.000001 1.214810 -.000002 .791912 10 F 2 S -.009834 .044166 -.087415 -.065875 11 F 2 S .120304 -.311970 1.266195 1.306609 12 F 2 S -.308128 -.062129 -1.723529 -2.343434 13 F 2 X -.495516 -.222308 .166967 .005090 14 F 2 Y -.333178 .189598 -.111026 -.029135 15 F 2 Z -.071974 .206528 -.032126 .034797 16 F 2 X .806078 .095216 -.499788 -.709435 17 F 2 Y .615407 -.096413 .430409 .470572 18 F 2 Z .138273 -.458088 .116367 -.069014 19 F 3 S .009834 .044166 .087415 -.065874 20 F 3 S -.120304 -.311971 -1.266200 1.306603 21 F 3 S .308129 -.062127 1.723540 -2.343426 22 F 3 X -.495514 .222308 .166966 -.005090 23 F 3 Y .333176 .189597 .111026 -.029134 24 F 3 Z .071973 .206528 .032126 .034797 25 F 3 X .806075 -.095215 -.499791 .709433 26 F 3 Y -.615406 -.096413 -.430412 .470570 27 F 3 Z -.138273 -.458087 -.116366 -.069014 28 H 4 S .000000 -.376268 .000002 -.604142 29 H 4 S .000000 -1.266390 .000001 -.310182 ...... END OF RHF CALCULATION ...... STEP CPU TIME = .76 TOTAL CPU TIME = .9 ( .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 = -503.0559455343 TWO ELECTRON ENERGY = 173.6886201044 NUCLEAR REPULSION ENERGY = 75.6264088392 ------------------ TOTAL ENERGY = -253.7409165908 ELECTRON-ELECTRON POTENTIAL ENERGY = 173.6886201044 NUCLEUS-ELECTRON POTENTIAL ENERGY = -756.9247262597 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 75.6264088392 ------------------ TOTAL POTENTIAL ENERGY = -507.6096973161 TOTAL KINETIC ENERGY = 253.8687807254 VIRIAL RATIO (V/T) = 1.9994963377 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 -.000052 -.000153 2.000334 .379047 .073481 2 .788226 1.211875 -.000146 .813426 .963273 3 1.211826 .788274 -.000146 .813453 .963246 4 .000000 .000004 -.000042 -.005925 .000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.199118 .649425 .409872 .451453 .000154 2 .309451 .572303 .793559 .774278 .999923 3 .309452 .572315 .793602 .774269 .999923 4 .181979 .205957 .002967 .000000 .000000 11 12 13 2.000000 2.000000 2.000000 1 .280553 .061883 1.316288 2 .765594 .969713 .312979 3 .766861 .968404 .312974 4 .186992 .000000 .057760 ----- 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 .52163 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 1.01863 .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 6.3543666 2 .0854660 9.2825132 3 .0854657 -.0492482 9.2825143 4 .2961049 -.0442790 -.0442789 .4221449 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 N 6.821403 .178597 6.808800 .191200 2 F 9.274452 -.274452 9.209208 -.209208 3 F 9.274453 -.274453 9.209209 -.209209 4 H .629692 .370308 .772783 .227217 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD= .050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.404 .816 1 3 1.404 .816 1 4 1.009 .801 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 N 2.432 2.432 .000 2 F .834 .834 .000 3 F .834 .834 .000 4 H .814 .814 .000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .000000 -.038901 .010318 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.000005 -2.182505 1.608401 2.711140 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = .05 TOTAL CPU TIME = 1.0 ( .0 MIN) TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .04 TOTAL CPU TIME = 1.0 ( .0 MIN) TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 314/ 450 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 10651 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = .45 TOTAL CPU TIME = 1.5 ( .0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 74.50% THE VIB 0 GRADIENT RMS = 2.54608173E-05 THE VIB 0 GEOMETRY GRADIENT IS ATOM E'X E'Y E'Z 1 N .000000279 .000037814 -.000045662 2 F .000002527 .000001703 -.000002330 3 F -.000002704 .000001614 -.000002423 4 H -.000000102 -.000041131 .000050416 $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -253.7409165908 2.794254457E-07 3.781411386E-05-4.566229695E-05 2.526582783E-06 1.703030027E-06 -2.330013062E-06-2.703729789E-06 1.613675557E-06-2.423488921E-06-1.022785016E-07 -4.113082153E-05 5.041579866E-05 -4.821981901E-06-2.182504861E+00 1.608400965E+00 1 ATOM 1 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 N .010000 -1.160386 -.305115 2 F -2.082667 .433201 .093523 3 F 2.082667 .433201 .093523 4 H .000000 -2.255653 1.256101 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .01 TOTAL CPU TIME = 1.5 ( .0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 75.00% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .01 TOTAL CPU TIME = 1.5 ( .0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 75.50% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -253.7408713009 -253.7408713009 .001624560 .000000000 82679 229 ---------------START SECOND ORDER SCF--------------- 2 1 0 -253.7408938325 -.0000225316 .000507389 .000281693 81619 758 3 2 0 -253.7408955135 -.0000016810 .000353833 .000124344 81128 902 4 3 0 -253.7408957829 -.0000002694 .000084079 .000050713 80721 1006 5 4 0 -253.7408958148 -.0000000320 .000055221 .000015560 79743 1199 6 5 0 -253.7408958213 -.0000000065 .000019477 .000004998 79553 1261 7 6 0 -253.7408958220 -.0000000007 .000004509 .000001444 79173 1421 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.7 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 -253.7408958220 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.75 TOTAL CPU TIME = 3.3 ( .1 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 163.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .03 TOTAL CPU TIME = 3.3 ( .1 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 164.50% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = .46 TOTAL CPU TIME = 3.8 ( .1 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 93.75% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .002642 -.038901 .010318 .00 (A.U.) DX DY DZ /D/ (DEBYE) .029990 -2.182549 1.608414 2.711350 $VIB IVIB= 1 IATOM= 1 ICOORD= 1 E= -253.7408958220 4.154697552E-03 8.375613038E-05-4.052705994E-05-1.808672566E-03 1.256035869E-03 5.258966526E-04-1.857159408E-03-1.291800210E-03-5.425777069E-04-4.888655776E-04 -4.799179213E-05 5.720811395E-05 2.998951765E-02-2.182549002E+00 1.608414327E+00 1 ATOM 1 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 N .000000 -1.150386 -.305115 2 F -2.082667 .433201 .093523 3 F 2.082667 .433201 .093523 4 H .000000 -2.255653 1.256101 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .01 TOTAL CPU TIME = 3.8 ( .1 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 94.00% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .00 TOTAL CPU TIME = 3.8 ( .1 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 94.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -253.7408664501 -253.7408664501 .002006943 .000000000 82034 230 ---------------START SECOND ORDER SCF--------------- 2 1 0 -253.7408864281 -.0000199780 .000552225 .000326871 81021 727 3 2 0 -253.7408885460 -.0000021179 .000558893 .000190981 80459 882 4 3 0 -253.7408890442 -.0000004982 .000124933 .000079473 80369 932 5 4 0 -253.7408891118 -.0000000676 .000049011 .000022046 79310 1133 6 5 0 -253.7408891200 -.0000000082 .000020979 .000006331 78957 1228 7 6 0 -253.7408891206 -.0000000006 .000003406 .000001042 78534 1385 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.7 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 -253.7408891206 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.76 TOTAL CPU TIME = 5.5 ( .1 MIN) TOTAL WALL CLOCK TIME= 8.0 SECONDS, CPU UTILIZATION IS 69.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .04 TOTAL CPU TIME = 5.6 ( .1 MIN) TOTAL WALL CLOCK TIME= 8.0 SECONDS, CPU UTILIZATION IS 69.50% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = .45 TOTAL CPU TIME = 6.0 ( .1 MIN) TOTAL WALL CLOCK TIME= 8.0 SECONDS, CPU UTILIZATION IS 75.13% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .000000 -.036259 .010318 .00 (A.U.) DX DY DZ /D/ (DEBYE) .000000 -2.167913 1.608135 2.699249 $VIB IVIB= 1 IATOM= 1 ICOORD= 2 E= -253.7408891206 0.000000000E+00 5.462595937E-03-1.632839787E-03 1.314010097E-03-1.885228827E-03 -4.351959523E-04-1.314004548E-03-1.885226620E-03-4.351951372E-04 0.000000000E+00 -1.692140492E-03 2.503230877E-03 1.029806367E-07-2.167912538E+00 1.608135116E+00 1 ATOM 1 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 N .000000 -1.160386 -.295115 2 F -2.082667 .433201 .093523 3 F 2.082667 .433201 .093523 4 H .000000 -2.255653 1.256101 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .02 TOTAL CPU TIME = 6.0 ( .1 MIN) TOTAL WALL CLOCK TIME= 8.0 SECONDS, CPU UTILIZATION IS 75.37% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .00 TOTAL CPU TIME = 6.0 ( .1 MIN) TOTAL WALL CLOCK TIME= 8.0 SECONDS, CPU UTILIZATION IS 75.37% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -253.7408737350 -253.7408737350 .002433145 .000000000 82030 230 ---------------START SECOND ORDER SCF--------------- 2 1 0 -253.7408901076 -.0000163725 .000756962 .000391777 80913 763 3 2 0 -253.7408924926 -.0000023850 .000523724 .000186297 80438 896 4 3 0 -253.7408932178 -.0000007252 .000072864 .000065658 80290 931 5 4 0 -253.7408932574 -.0000000395 .000033267 .000014717 79309 1124 6 5 0 -253.7408932617 -.0000000043 .000008346 .000003289 78871 1266 7 6 0 -253.7408932622 -.0000000005 .000006269 .000002172 78367 1438 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.7 SECONDS ( .2 SEC/ITER) FOCK TIME ON FIRST ITERATION= .3, LAST ITERATION= .3 TIME TO SOLVE SCF EQUATIONS= .0 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -253.7408932622 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.75 TOTAL CPU TIME = 7.8 ( .1 MIN) TOTAL WALL CLOCK TIME= 10.0 SECONDS, CPU UTILIZATION IS 77.80% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .03 TOTAL CPU TIME = 7.8 ( .1 MIN) TOTAL WALL CLOCK TIME= 10.0 SECONDS, CPU UTILIZATION IS 78.10% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = .46 TOTAL CPU TIME = 8.3 ( .1 MIN) TOTAL WALL CLOCK TIME= 10.0 SECONDS, CPU UTILIZATION IS 82.70% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .000000 -.038901 .012960 .00 (A.U.) DX DY DZ /D/ (DEBYE) .000000 -2.176790 1.616855 2.711574 $VIB IVIB= 1 IATOM= 1 ICOORD= 3 E= -253.7408932622 0.000000000E+00-1.627647839E-03 4.723635240E-03 3.075965510E-06 3.553647006E-05 -5.078198280E-04-3.077563006E-06 3.553647849E-05-5.078204993E-04 0.000000000E+00 1.556574888E-03-3.707994913E-03 3.171631183E-08-2.176790179E+00 1.616854633E+00 1 ATOM 2 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 N .000000 -1.160386 -.305115 2 F -2.072667 .433201 .093523 3 F 2.082667 .433201 .093523 4 H .000000 -2.255653 1.256101 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .01 TOTAL CPU TIME = 8.3 ( .1 MIN) TOTAL WALL CLOCK TIME= 10.0 SECONDS, CPU UTILIZATION IS 82.80% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .00 TOTAL CPU TIME = 8.3 ( .1 MIN) TOTAL WALL CLOCK TIME= 10.0 SECONDS, CPU UTILIZATION IS 82.80% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -253.7408927556 -253.7408927556 .001252074 .000000000 82258 227 ---------------START SECOND ORDER SCF--------------- 2 1 0 -253.7409018832 -.0000091276 .000381966 .000202319 80939 817 3 2 0 -253.7409027709 -.0000008877 .000422799 .000075307 80451 948 4 3 0 -253.7409029614 -.0000001905 .000081440 .000036442 80255 988 5 4 0 -253.7409029862 -.0000000247 .000041978 .000013357 79271 1197 6 5 0 -253.7409029903 -.0000000041 .000014978 .000003748 79021 1295 7 6 0 -253.7409029905 -.0000000002 .000002789 .000000978 78530 1462 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.7 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 -253.7409029905 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.74 TOTAL CPU TIME = 10.0 ( .2 MIN) TOTAL WALL CLOCK TIME= 12.0 SECONDS, CPU UTILIZATION IS 83.50% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .03 TOTAL CPU TIME = 10.1 ( .2 MIN) TOTAL WALL CLOCK TIME= 12.0 SECONDS, CPU UTILIZATION IS 83.75% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = .46 TOTAL CPU TIME = 10.5 ( .2 MIN) TOTAL WALL CLOCK TIME= 16.0 SECONDS, CPU UTILIZATION IS 65.69% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .003584 -.038901 .010318 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.016663 -2.179157 1.607792 2.708136 $VIB IVIB= 1 IATOM= 2 ICOORD= 1 E= -253.7409029905 -1.853742403E-03 1.353006966E-03-3.835547674E-05 2.726832628E-03-1.574747120E-03 -1.901561946E-04-6.608961402E-04 1.251069105E-04 4.720212232E-05-2.121940914E-04 9.663324141E-05 1.813095487E-04 -1.666339880E-02-2.179157312E+00 1.607791727E+00 1 ATOM 2 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 N .000000 -1.160386 -.305115 2 F -2.082667 .443201 .093523 3 F 2.082667 .433201 .093523 4 H .000000 -2.255653 1.256101 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .01 TOTAL CPU TIME = 10.5 ( .2 MIN) TOTAL WALL CLOCK TIME= 16.0 SECONDS, CPU UTILIZATION IS 65.75% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .00 TOTAL CPU TIME = 10.5 ( .2 MIN) TOTAL WALL CLOCK TIME= 16.0 SECONDS, CPU UTILIZATION IS 65.75% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -253.7408988902 -253.7408988902 .001294165 .000000000 84989 230 ---------------START SECOND ORDER SCF--------------- 2 1 0 -253.7409064647 -.0000075745 .000459424 .000177115 83645 839 3 2 0 -253.7409074051 -.0000009403 .000508285 .000079230 83127 967 4 3 0 -253.7409076513 -.0000002463 .000148207 .000043550 82857 1015 5 4 0 -253.7409076722 -.0000000208 .000033509 .000020544 81855 1198 6 5 0 -253.7409076764 -.0000000042 .000018262 .000005949 81537 1301 7 6 0 -253.7409076768 -.0000000004 .000002880 .000001078 81112 1440 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.7 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 -253.7409076768 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.74 TOTAL CPU TIME = 12.3 ( .2 MIN) TOTAL WALL CLOCK TIME= 16.0 SECONDS, CPU UTILIZATION IS 76.63% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .05 TOTAL CPU TIME = 12.3 ( .2 MIN) TOTAL WALL CLOCK TIME= 16.0 SECONDS, CPU UTILIZATION IS 76.94% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = .44 TOTAL CPU TIME = 12.8 ( .2 MIN) TOTAL WALL CLOCK TIME= 18.0 SECONDS, CPU UTILIZATION IS 70.83% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .000000 -.035316 .010318 .00 (A.U.) DX DY DZ /D/ (DEBYE) .008406 -2.193310 1.608414 2.719867 $VIB IVIB= 1 IATOM= 2 ICOORD= 2 E= -253.7409076768 1.258829242E-03-1.829563434E-03-1.269192360E-05-1.533935877E-03 1.778250465E-03 9.486354091E-05-1.238305148E-04 2.923511827E-04 7.693896395E-05 3.989371493E-04 -2.410382168E-04-1.591105815E-04 8.405587315E-03-2.193309874E+00 1.608414320E+00 1 ATOM 2 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 N .000000 -1.160386 -.305115 2 F -2.082667 .433201 .103523 3 F 2.082667 .433201 .093523 4 H .000000 -2.255653 1.256101 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .01 TOTAL CPU TIME = 12.8 ( .2 MIN) TOTAL WALL CLOCK TIME= 18.0 SECONDS, CPU UTILIZATION IS 70.89% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .00 TOTAL CPU TIME = 12.8 ( .2 MIN) TOTAL WALL CLOCK TIME= 18.0 SECONDS, CPU UTILIZATION IS 70.89% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -253.7409082450 -253.7409082450 .000860853 .000000000 85012 230 ---------------START SECOND ORDER SCF--------------- 2 1 0 -253.7409136914 -.0000054464 .000346116 .000185059 83373 909 3 2 0 -253.7409146767 -.0000009853 .000323171 .000092654 82864 1016 4 3 0 -253.7409149802 -.0000003035 .000058880 .000028084 82854 1026 5 4 0 -253.7409149866 -.0000000065 .000017965 .000014491 81719 1238 6 5 0 -253.7409149889 -.0000000022 .000005513 .000002397 81280 1368 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.5 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 -253.7409149889 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.50 TOTAL CPU TIME = 14.3 ( .2 MIN) TOTAL WALL CLOCK TIME= 18.0 SECONDS, CPU UTILIZATION IS 79.22% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .04 TOTAL CPU TIME = 14.3 ( .2 MIN) TOTAL WALL CLOCK TIME= 18.0 SECONDS, CPU UTILIZATION IS 79.44% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = .45 TOTAL CPU TIME = 14.8 ( .2 MIN) TOTAL WALL CLOCK TIME= 20.0 SECONDS, CPU UTILIZATION IS 73.75% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .000000 -.038901 .013902 .00 (A.U.) DX DY DZ /D/ (DEBYE) .005817 -2.186222 1.602665 2.710744 $VIB IVIB= 1 IATOM= 2 ICOORD= 3 E= -253.7409149889 5.357990036E-04-3.942218107E-04-5.539122379E-04-1.835560454E-04 1.027474268E-04 3.231834455E-04-5.165743821E-05 8.171616314E-05 5.138127345E-05-3.005855200E-04 2.097582187E-04 1.793475185E-04 5.816681944E-03-2.186221502E+00 1.602664707E+00 1 ATOM 3 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 N .000000 -1.160386 -.305115 2 F -2.082667 .433201 .093523 3 F 2.092667 .433201 .093523 4 H .000000 -2.255653 1.256101 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .01 TOTAL CPU TIME = 14.8 ( .2 MIN) TOTAL WALL CLOCK TIME= 20.0 SECONDS, CPU UTILIZATION IS 73.80% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .01 TOTAL CPU TIME = 14.8 ( .2 MIN) TOTAL WALL CLOCK TIME= 20.0 SECONDS, CPU UTILIZATION IS 73.85% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -253.7408931234 -253.7408931234 .001240803 .000000000 82221 232 ---------------START SECOND ORDER SCF--------------- 2 1 0 -253.7409021301 -.0000090067 .000384105 .000193603 80894 830 3 2 0 -253.7409030078 -.0000008777 .000425680 .000067020 80368 965 4 3 0 -253.7409031985 -.0000001907 .000084170 .000036976 80209 997 5 4 0 -253.7409032235 -.0000000250 .000042740 .000013326 79219 1211 6 5 0 -253.7409032278 -.0000000043 .000014751 .000003562 79011 1301 7 6 0 -253.7409032282 -.0000000004 .000002980 .000000835 78472 1478 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.7 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 -253.7409032282 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.74 TOTAL CPU TIME = 16.5 ( .3 MIN) TOTAL WALL CLOCK TIME= 22.0 SECONDS, CPU UTILIZATION IS 75.05% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .04 TOTAL CPU TIME = 16.5 ( .3 MIN) TOTAL WALL CLOCK TIME= 22.0 SECONDS, CPU UTILIZATION IS 75.23% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = .44 TOTAL CPU TIME = 17.0 ( .3 MIN) TOTAL WALL CLOCK TIME= 22.0 SECONDS, CPU UTILIZATION IS 77.23% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .003584 -.038901 .010318 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.016681 -2.185870 1.609006 2.714260 $VIB IVIB= 1 IATOM= 3 ICOORD= 1 E= -253.7409032282 -1.812153259E-03-1.238241409E-03-4.327373031E-05-6.428928393E-04-1.185795758E-04 -5.174932963E-05 2.666188762E-03 1.533118921E-03 1.764727046E-04-2.111426611E-04 -1.762979382E-04-8.144964491E-05 -1.668145753E-02-2.185869835E+00 1.609005823E+00 1 ATOM 3 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 N .000000 -1.160386 -.305115 2 F -2.082667 .433201 .093523 3 F 2.082667 .443201 .093523 4 H .000000 -2.255653 1.256101 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .02 TOTAL CPU TIME = 17.0 ( .3 MIN) TOTAL WALL CLOCK TIME= 22.0 SECONDS, CPU UTILIZATION IS 77.32% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .00 TOTAL CPU TIME = 17.0 ( .3 MIN) TOTAL WALL CLOCK TIME= 22.0 SECONDS, CPU UTILIZATION IS 77.32% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -253.7408988903 -253.7408988903 .001293988 .000000000 84989 230 ---------------START SECOND ORDER SCF--------------- 2 1 0 -253.7409064646 -.0000075743 .000459511 .000177149 83648 838 3 2 0 -253.7409074049 -.0000009404 .000509034 .000079349 83127 967 4 3 0 -253.7409076512 -.0000002462 .000148176 .000043921 82857 1015 5 4 0 -253.7409076722 -.0000000210 .000033260 .000020545 81855 1198 6 5 0 -253.7409076764 -.0000000042 .000018402 .000005984 81537 1301 7 6 0 -253.7409076768 -.0000000004 .000002873 .000001076 81112 1440 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.7 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 -253.7409076768 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.74 TOTAL CPU TIME = 18.8 ( .3 MIN) TOTAL WALL CLOCK TIME= 26.0 SECONDS, CPU UTILIZATION IS 72.12% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .03 TOTAL CPU TIME = 18.8 ( .3 MIN) TOTAL WALL CLOCK TIME= 26.0 SECONDS, CPU UTILIZATION IS 72.23% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = .46 TOTAL CPU TIME = 19.2 ( .3 MIN) TOTAL WALL CLOCK TIME= 26.0 SECONDS, CPU UTILIZATION IS 74.00% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .000000 -.035316 .010318 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.008406 -2.193310 1.608414 2.719867 $VIB IVIB= 1 IATOM= 3 ICOORD= 2 E= -253.7409076768 -1.258828966E-03-1.829564999E-03-1.269236787E-05 1.238314859E-04 2.923512238E-04 7.693899358E-05 1.533934946E-03 1.778252194E-03 9.486358960E-05-3.989374660E-04 -2.410384209E-04-1.591102156E-04 -8.405577364E-03-2.193309865E+00 1.608414312E+00 1 ATOM 3 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 N .000000 -1.160386 -.305115 2 F -2.082667 .433201 .093523 3 F 2.082667 .433201 .103523 4 H .000000 -2.255653 1.256101 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .01 TOTAL CPU TIME = 19.2 ( .3 MIN) TOTAL WALL CLOCK TIME= 26.0 SECONDS, CPU UTILIZATION IS 74.04% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .00 TOTAL CPU TIME = 19.2 ( .3 MIN) TOTAL WALL CLOCK TIME= 26.0 SECONDS, CPU UTILIZATION IS 74.04% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -253.7409082454 -253.7409082454 .000860864 .000000000 85012 230 ---------------START SECOND ORDER SCF--------------- 2 1 0 -253.7409136915 -.0000054462 .000346088 .000185056 83373 909 3 2 0 -253.7409146767 -.0000009852 .000323147 .000092655 82864 1016 4 3 0 -253.7409149802 -.0000003035 .000058927 .000028091 82872 1024 5 4 0 -253.7409149867 -.0000000065 .000017625 .000014516 81707 1239 6 5 0 -253.7409149889 -.0000000022 .000005511 .000002395 81280 1368 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.5 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 -253.7409149889 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.50 TOTAL CPU TIME = 20.8 ( .3 MIN) TOTAL WALL CLOCK TIME= 28.0 SECONDS, CPU UTILIZATION IS 74.11% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .04 TOTAL CPU TIME = 20.8 ( .3 MIN) TOTAL WALL CLOCK TIME= 28.0 SECONDS, CPU UTILIZATION IS 74.25% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = .44 TOTAL CPU TIME = 21.2 ( .4 MIN) TOTAL WALL CLOCK TIME= 28.0 SECONDS, CPU UTILIZATION IS 75.82% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .000000 -.038901 .013902 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.005816 -2.186222 1.602665 2.710744 $VIB IVIB= 1 IATOM= 3 ICOORD= 3 E= -253.7409149889 -5.358245192E-04-3.942179693E-04-5.539106693E-04 5.166514712E-05 8.171401264E-05 5.137922810E-05 1.835661179E-04 1.027481948E-04 3.231830631E-04 3.005932541E-04 2.097557597E-04 1.793483776E-04 -5.816347201E-03-2.186221552E+00 1.602664687E+00 1 ATOM 4 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 N .000000 -1.160386 -.305115 2 F -2.082667 .433201 .093523 3 F 2.082667 .433201 .093523 4 H .010000 -2.255653 1.256101 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .02 TOTAL CPU TIME = 21.2 ( .4 MIN) TOTAL WALL CLOCK TIME= 28.0 SECONDS, CPU UTILIZATION IS 75.89% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .00 TOTAL CPU TIME = 21.2 ( .4 MIN) TOTAL WALL CLOCK TIME= 28.0 SECONDS, CPU UTILIZATION IS 75.89% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -253.7409100618 -253.7409100618 .000732978 .000000000 82507 230 ---------------START SECOND ORDER SCF--------------- 2 1 0 -253.7409117147 -.0000016529 .000266686 .000118656 80812 937 3 2 0 -253.7409119482 -.0000002335 .000312877 .000071526 80203 1114 4 3 0 -253.7409120261 -.0000000779 .000041523 .000015437 80256 1094 5 4 0 -253.7409120305 -.0000000044 .000014300 .000007622 79342 1267 6 5 0 -253.7409120317 -.0000000013 .000005328 .000002526 79000 1401 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.4 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 -253.7409120317 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.50 TOTAL CPU TIME = 22.8 ( .4 MIN) TOTAL WALL CLOCK TIME= 30.0 SECONDS, CPU UTILIZATION IS 75.83% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .03 TOTAL CPU TIME = 22.8 ( .4 MIN) TOTAL WALL CLOCK TIME= 30.0 SECONDS, CPU UTILIZATION IS 75.93% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = .45 TOTAL CPU TIME = 23.2 ( .4 MIN) TOTAL WALL CLOCK TIME= 30.0 SECONDS, CPU UTILIZATION IS 77.43% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .000190 -.038901 .010318 .00 (A.U.) DX DY DZ /D/ (DEBYE) .003350 -2.182502 1.608400 2.711139 $VIB IVIB= 1 IATOM= 4 ICOORD= 1 E= -253.7409120317 -4.888916572E-04 4.556714311E-05-5.257303009E-05-2.075531159E-04 4.012250987E-04 -3.041257007E-04-2.154137791E-04-4.025226244E-04 2.996378685E-04 9.118585521E-04 -4.426961959E-05 5.706086201E-05 3.349685755E-03-2.182501615E+00 1.608400195E+00 1 ATOM 4 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 N .000000 -1.160386 -.305115 2 F -2.082667 .433201 .093523 3 F 2.082667 .433201 .093523 4 H .000000 -2.245653 1.256101 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .01 TOTAL CPU TIME = 23.2 ( .4 MIN) TOTAL WALL CLOCK TIME= 30.0 SECONDS, CPU UTILIZATION IS 77.47% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .01 TOTAL CPU TIME = 23.2 ( .4 MIN) TOTAL WALL CLOCK TIME= 30.0 SECONDS, CPU UTILIZATION IS 77.50% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -253.7409024839 -253.7409024839 .001440222 .000000000 82030 230 ---------------START SECOND ORDER SCF--------------- 2 1 0 -253.7409062756 -.0000037917 .000365830 .000150373 80452 898 3 2 0 -253.7409065839 -.0000003083 .000199639 .000079959 79853 1013 4 3 0 -253.7409066830 -.0000000991 .000079155 .000019246 79478 1107 5 4 0 -253.7409066912 -.0000000082 .000029793 .000008347 78984 1225 6 5 0 -253.7409066931 -.0000000019 .000007753 .000002820 78824 1267 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.5 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 -253.7409066931 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.49 TOTAL CPU TIME = 24.7 ( .4 MIN) TOTAL WALL CLOCK TIME= 32.0 SECONDS, CPU UTILIZATION IS 77.31% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .03 TOTAL CPU TIME = 24.8 ( .4 MIN) TOTAL WALL CLOCK TIME= 32.0 SECONDS, CPU UTILIZATION IS 77.41% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = .46 TOTAL CPU TIME = 25.2 ( .4 MIN) TOTAL WALL CLOCK TIME= 32.0 SECONDS, CPU UTILIZATION IS 78.84% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .000000 -.038710 .010318 .00 (A.U.) DX DY DZ /D/ (DEBYE) .000000 -2.175447 1.608619 2.705591 $VIB IVIB= 1 IATOM= 4 ICOORD= 2 E= -253.7409066931 0.000000000E+00-1.619806938E-03 1.530962739E-03 1.404203208E-04-2.012125886E-04 2.496342290E-04-1.404235886E-04-2.012127400E-04 2.496322657E-04 0.000000000E+00 2.022232264E-03-2.030229234E-03 -1.015781614E-07-2.175446893E+00 1.608618505E+00 1 ATOM 4 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 N .000000 -1.160386 -.305115 2 F -2.082667 .433201 .093523 3 F 2.082667 .433201 .093523 4 H .000000 -2.255653 1.266101 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .01 TOTAL CPU TIME = 25.2 ( .4 MIN) TOTAL WALL CLOCK TIME= 32.0 SECONDS, CPU UTILIZATION IS 78.87% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .00 TOTAL CPU TIME = 25.2 ( .4 MIN) TOTAL WALL CLOCK TIME= 32.0 SECONDS, CPU UTILIZATION IS 78.87% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -253.7408924931 -253.7408924931 .001779638 .000000000 82030 230 ---------------START SECOND ORDER SCF--------------- 2 1 0 -253.7408982764 -.0000057833 .000468653 .000176076 80635 835 3 2 0 -253.7408987600 -.0000004836 .000296502 .000093814 80160 956 4 3 0 -253.7408989035 -.0000001435 .000101215 .000021485 79542 1067 5 4 0 -253.7408989106 -.0000000070 .000027642 .000006048 78909 1260 6 5 0 -253.7408989115 -.0000000009 .000005314 .000001582 78441 1391 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.5 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 -253.7408989115 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.49 TOTAL CPU TIME = 26.7 ( .4 MIN) TOTAL WALL CLOCK TIME= 36.0 SECONDS, CPU UTILIZATION IS 74.25% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .04 TOTAL CPU TIME = 26.8 ( .4 MIN) TOTAL WALL CLOCK TIME= 36.0 SECONDS, CPU UTILIZATION IS 74.36% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = .45 TOTAL CPU TIME = 27.2 ( .5 MIN) TOTAL WALL CLOCK TIME= 36.0 SECONDS, CPU UTILIZATION IS 75.61% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .000000 -.038901 .010508 .00 (A.U.) DX DY DZ /D/ (DEBYE) .000000 -2.180790 1.611330 2.711499 $VIB IVIB= 1 IATOM= 4 ICOORD= 3 E= -253.7408989115 0.000000000E+00 2.473192813E-03-3.725298377E-03 1.330911366E-04-2.067939321E-04 1.264002441E-04-1.330885272E-04-2.067945575E-04 1.263998777E-04 0.000000000E+00 -2.059604325E-03 3.472498255E-03 1.828348716E-08-2.180789708E+00 1.611330420E+00 ...... END OF NUMERICAL HESSIAN CALCULATION ...... STEP CPU TIME = .01 TOTAL CPU TIME = 27.2 ( .5 MIN) TOTAL WALL CLOCK TIME= 36.0 SECONDS, CPU UTILIZATION IS 75.64% --------------- ENERGY GRADIENT --------------- ATOM E'X E'Y E'Z 1 N .000000279 .000037814 -.000045662 2 F .000002527 .000001703 -.000002330 3 F -.000002704 .000001614 -.000002423 4 H -.000000102 -.000041131 .000050416 ------------------------------- CARTESIAN FORCE CONSTANT MATRIX ------------------------------- 1 2 N F X Y Z X Y Z 1 N X .415442 .002283 .000243 -.183261 .125644 .053187 Y .002283 .542478 -.162632 .131334 -.187715 -.043245 Z .000243 -.162632 .476930 .000393 .003340 -.050687 2 F X -.183261 .131334 .000393 .272431 -.155646 -.018695 Y .125644 -.187715 .003340 -.155646 .177655 .009912 Z .053187 -.043245 -.050687 -.018695 .009912 .032551 3 F X -.183344 -.129368 .000101 -.065181 -.012070 -.004919 Y -.127626 -.187711 .003345 .012240 .029069 .007969 Z -.053813 -.043240 -.050682 .004938 .007969 .005376 4 H X -.048897 .000393 -.000340 -.021109 .039928 -.030114 Y -.000357 -.165432 .158717 .013783 -.020141 .025143 Z .000326 .244410 -.371902 .013073 -.020901 .012883 3 4 F H X Y Z X Y Z 3 F X .266889 .153407 .018258 -.021188 -.013644 -.013113 Y .153407 .177664 .009921 -.040149 -.020137 -.020897 Z .018258 .009921 .032561 .030138 .025147 .012888 4 H X -.021188 -.040149 .030138 .091196 -.000152 .000337 Y -.013644 -.020137 .025147 -.000152 .206336 -.204956 Z -.013113 -.020897 .012888 .000337 -.204956 .342208 ------------------------ ---------------- DIPOLE DERIVATIVE TENSOR (DEBYE/ANGSTROM) ------------------------ ---------------- ATOM MU-X MU-Y MU-Z N D/DX 5.668108308 -.008341475 .002524906 D/DY .000930683 2.757549150 -.050238244 D/DZ .000917216 1.079918232 1.597511512 F D/DX -3.148014554 .632595002 -.115129412 D/DY 1.589336902 -2.041851388 .002523658 D/DZ 1.100104726 -.702343404 -1.083995764 F D/DX -3.151427158 -.635887923 .114301579 D/DY -1.587512576 -2.041849739 .002522171 D/DZ -1.098219023 -.702352855 -1.083999503 H D/DX .633910045 .000613338 -.000145664 D/DY .000892027 1.333762552 .041109054 D/DZ .000914678 .324116859 .553586689 -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- ATOMIC WEIGHTS (AMU) 1 N 14.00307 2 F 18.99840 3 F 18.99840 4 H 1.00782 MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2, REDUCED MASSES IN AMU. 1 2 3 4 5 FREQUENCY: 26.71 6.41 5.60 12.18 29.31 REDUCED MASS: 11.47680 12.95633 12.76459 17.40537 12.71360 IR INTENSITY: .12292 .00094 .00094 .04663 .09472 1 N X -.00121586 .10844334 -.07854353 -.04803571 .07426459 Y -.06821444 .05646227 .07706804 .00291183 .00087339 Z .01193388 .05658803 .08140199 .00283631 -.00096690 2 F X -.00067351 .10910879 -.08016334 -.01114924 -.03695949 Y -.09569650 .05471434 .07941482 .01119036 -.14803987 Z .12081577 .07526037 .06078544 .16059687 .01212371 3 F X -.00165518 .11077423 -.08054251 -.01147805 -.03655316 Y -.09556010 .05881288 .07549885 -.00532957 .14934975 Z .11978825 .04310484 .09512207 -.15648139 -.01109218 4 H X -.00077169 .12152752 -.09248313 .06649127 .16106415 Y -.17590914 .05444618 .07905623 .00332045 -.00024518 Z -.06443724 .05611085 .08450268 .00316301 -.00200041 TRANS. SAYVETZ X -.06204497 5.81844374 -4.24621135 -1.03551826 -.19436604 Y -4.76606656 3.00235301 4.10197586 .15546678 .03686865 Z 4.67326072 3.09770573 4.18703497 .12109247 .00404180 TOTAL 6.67522327 7.24321696 7.23794022 1.05410216 .19787317 ROT. SAYVETZ X 2.33644804 .04918696 -.07250836 -.01526790 .03100051 Y .04137664 1.29347294 -1.38183116 12.80583274 .67657791 Z .00546556 .16452492 -.15362918 -1.05651828 13.95236598 TOTAL 2.33682077 1.30482184 1.39223444 12.84935081 13.96879505 6 7 8 9 10 FREQUENCY: 59.74 526.87 1070.50 1081.50 1369.30 REDUCED MASS: 4.35678 15.51530 12.70594 14.76019 1.21585 IR INTENSITY: .64175 .16689 .86877 3.77461 1.57161 1 N X .00210133 .00122644 -.00892704 .20899647 -.00006456 Y -.08817067 -.09600543 .19583132 .00944287 .01787765 Z .21383668 -.01651245 .06450168 .00294654 -.08983444 2 F X .00141422 .14515622 .07340428 -.07588979 .02241231 Y -.02785361 .03848473 -.07346600 .05729314 -.02774569 Z -.03601220 .00648230 -.02155341 .01290259 .02173120 3 F X .00139735 -.14495436 -.06478524 -.08135034 -.02202171 Y -.02593910 .03835588 -.06749931 -.06419531 -.02743757 Z -.03645310 .00646908 -.02020166 -.01483921 .02162455 4 H X .00271656 .00097708 -.00203823 .06146674 -.00286900 Y .15179482 -.09799805 -.03720093 -.00023182 .78285702 Z .38586934 -.01544444 -.11964038 -.00518139 .44470176 TRANS. SAYVETZ X .08557820 .02199366 .03668789 .00122893 .00362537 Y -2.10365286 .01671304 .02663212 .00086533 -.00906887 Z 2.00653403 -.00073482 -.01063455 -.00075408 .01391340 TOTAL 2.90841155 .02763308 .04656571 .00168157 .01699913 ROT. SAYVETZ X -5.36516969 -.01250248 .01436159 .00084382 -.01056439 Y .01601857 -.00334800 -.00298868 .00314050 .00152064 Z .08960339 .01453449 .01403427 .02279275 .00126459 TOTAL 5.36594178 .01946208 .02030143 .02302355 .01074793 11 12 FREQUENCY: 1591.66 3716.29 REDUCED MASS: 1.06575 1.07900 IR INTENSITY: .20656 .27597 1 N X -.04352683 .00007258 Y .00004569 .04328045 Z -.00020152 -.05652274 2 F X -.00956497 .00088487 Y .02069617 -.00140769 Z -.01731983 -.00028711 3 F X -.00963762 -.00089594 Y -.02086775 -.00141663 Z .01744715 -.00028242 4 H X .96682506 .00087838 Y .00282439 -.55241654 Z .00070937 .78520441 TRANS. SAYVETZ X .00006276 .00169137 Y .00022649 -.00433754 Z .00031171 -.01096348 TOTAL .00039038 .01191104 ROT. SAYVETZ X -.00035117 .01752676 Y .00014690 .00057917 Z .00408370 .00284766 TOTAL .00410140 .01776603 REFERENCE ON SAYVETZ CONDITIONS - A. SAYVETZ, J.CHEM.PHYS., 7, 383-389(1939). NOTE - THE MODES J,K ARE ORTHONORMALIZED ACCORDING TO SUM ON I M(I) * (X(I,J)*X(I,K) + Y(I,J)*Y(I,K) + Z(I,J)*Z(I,K)) = DELTA(J,K) ------------------------------- THERMOCHEMISTRY AT T= 298.15 K ------------------------------- USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS. P= 1.01325E+05 PASCAL. ALL FREQUENCIES ARE SCALED BY 1.00000 THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2) 34.25369 167.55731 196.31876 THE ROTATIONAL SYMMETRY NUMBER IS 1.0 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 52.63924 10.76102 9.18449 THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) .021315 HARTREE/MOLECULE 4678.060598 CM**-1/MOLECULE 13.375260 KCAL/MOL 55.962087 KJ/MOL Q LN Q ELEC. 1.00000E+00 .000000 TRANS. 1.51692E+07 16.534776 ROT. 1.20159E+04 9.393989 VIB. 1.09955E+00 .094898 TOT. 2.00417E+11 26.023664 E H G CV CP S KJ/MOL KJ/MOL KJ/MOL J/MOL-K J/MOL-K J/MOL-K ELEC. .000 .000 .000 .000 .000 .000 TRANS. 3.718 6.197 -40.989 12.472 20.786 158.263 ROT. 3.718 3.718 -23.287 12.472 12.472 90.577 VIB. 56.675 56.675 55.727 8.219 8.219 3.180 TOTAL 64.112 66.591 -8.549 33.163 41.477 252.020 E(T)-E(0) = H(T)-H(0) = 713.013 E H G CV CP S KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K ELEC. .000 .000 .000 .000 .000 .000 TRANS. .889 1.481 -9.797 2.981 4.968 37.826 ROT. .889 .889 -5.566 2.981 2.981 21.648 VIB. 13.546 13.546 13.319 1.964 1.964 .760 TOTAL 15.323 15.916 -2.043 7.926 9.913 60.234 E(T)-E(0) = H(T)-H(0) = 170.414 ......END OF NORMAL COORDINATE ANALYSIS...... STEP CPU TIME = .00 TOTAL CPU TIME = 27.2 ( .5 MIN) TOTAL WALL CLOCK TIME= 36.0 SECONDS, CPU UTILIZATION IS 75.64% 440000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Wed Mar 3 13:42:07 2010 DDI: 262808 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 26.637473 + 0.610549 = 27.248022 1: 0.002485 + 0.006841 = 0.009326 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Wed Mar 3 13:42:10 CST 2010 Files used on the master node P-Chem-IMac-3.local were: -rw-r--r-- 1 student wheel 6628 Mar 3 13:41 /Users/Shared/HNF2_AM1_DZV_Hessian.F05 -rw-r--r-- 1 student wheel 1308800 Mar 3 13:42 /Users/Shared/HNF2_AM1_DZV_Hessian.F10 0.100u 0.169s 0:40.19 0.6% 0+0k 1+9io 0pf+0w