****************************************************** * GAMESS VERSION = 3 JUL 2003 (R2) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * ******************* PC-UNIX VERSION ****************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: CHRISTINE AIKENS, ROB BELL, PRADIPTA BANDYOPADHYAY, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL CHOI, PAUL DAY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, MIKE PAK, JIM SHOEMAKER, TETSUYA TAKETSUGU, SIMON WEBB. ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA ODENSE UNIVERSITY: 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, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI EXECUTION OF GAMESS BEGUN Sun Sep 11 02:33:48 2005 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=ENERGY MULT=1 $END INPUT CARD> $SYSTEM MEMORY=100000000 TIMLIM=2000000 $END INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=0 $END INPUT CARD> $DFT DFTTYP=B3LYP $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $DATA INPUT CARD>HF/6-31G* INPUT CARD>DNH 2 INPUT CARD> INPUT CARD> C 6 0.000000 1.395000 0.000000 INPUT CARD> C 6 1.208105 0.697500 0.000000 INPUT CARD> H 1 0.000000 2.480000 0.000000 INPUT CARD> H 1 2.147743 1.240000 0.000000 INPUT CARD> $END ..... DONE SETTING UP THE RUN ..... 100000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=POPLE NDFUNC= 1 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F GRID-BASED DFT OPTIONS --------------- DFTTYP=B3LYP QOP = 0.000 PFTYP =NONE NRAD = 96 NTHE = 12 NPHI = 24 NRAD0 = 24 NTHE0 = 8 NPHI0 = 16 RUN TITLE --------- HF/6-31G* THE POINT GROUP OF THE MOLECULE IS DNH THE ORDER OF THE PRINCIPAL AXIS IS 2 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 0.0000000000 -2.6361677529 0.0000000000 C 6.0 0.0000000000 2.6361677529 0.0000000000 C 6.0 -2.2829874144 -1.3180838764 0.0000000000 C 6.0 2.2829874144 -1.3180838764 0.0000000000 C 6.0 -2.2829874144 1.3180838764 0.0000000000 C 6.0 2.2829874144 1.3180838764 0.0000000000 H 1.0 0.0000000000 -4.6865204496 0.0000000000 H 1.0 0.0000000000 4.6865204496 0.0000000000 H 1.0 -4.0586457620 -2.3432602248 0.0000000000 H 1.0 4.0586457620 -2.3432602248 0.0000000000 H 1.0 -4.0586457620 2.3432602248 0.0000000000 H 1.0 4.0586457620 2.3432602248 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 2.7900000 * 1.3949996 * 1.3949996 * 2 C 2.7900000 * 0.0000000 2.4162107 * 2.4162107 * 3 C 1.3949996 * 2.4162107 * 0.0000000 2.4162100 * 4 C 1.3949996 * 2.4162107 * 2.4162100 * 0.0000000 5 C 2.4162107 * 1.3949996 * 1.3950000 * 2.7899992 * 6 C 2.4162107 * 1.3949996 * 2.7899992 * 1.3950000 * 7 H 1.0850000 * 3.8750000 2.1533286 * 2.1533286 * 8 H 3.8750000 1.0850000 * 3.3994152 3.3994152 9 H 2.1533288 * 3.3994154 1.0850004 * 3.3994150 10 H 2.1533288 * 3.3994154 3.3994150 1.0850004 * 11 H 3.3994154 2.1533288 * 2.1533290 * 3.8749996 12 H 3.3994154 2.1533288 * 3.8749996 2.1533290 * C C H H 1 C 2.4162107 * 2.4162107 * 1.0850000 * 3.8750000 2 C 1.3949996 * 1.3949996 * 3.8750000 1.0850000 * 3 C 1.3950000 * 2.7899992 * 2.1533286 * 3.3994152 4 C 2.7899992 * 1.3950000 * 2.1533286 * 3.3994152 5 C 0.0000000 2.4162100 * 3.3994152 2.1533286 * 6 C 2.4162100 * 0.0000000 3.3994152 2.1533286 * 7 H 3.3994152 3.3994152 0.0000000 4.9600000 8 H 2.1533286 * 2.1533286 * 4.9600000 0.0000000 9 H 2.1533290 * 3.8749996 2.4800000 * 4.2954860 10 H 3.8749996 2.1533290 * 2.4800000 * 4.2954860 11 H 1.0850004 * 3.3994150 4.2954860 2.4800000 * 12 H 3.3994150 1.0850004 * 4.2954860 2.4800000 * H H H H 1 C 2.1533288 * 2.1533288 * 3.3994154 3.3994154 2 C 3.3994154 3.3994154 2.1533288 * 2.1533288 * 3 C 1.0850004 * 3.3994150 2.1533290 * 3.8749996 4 C 3.3994150 1.0850004 * 3.8749996 2.1533290 * 5 C 2.1533290 * 3.8749996 1.0850004 * 3.3994150 6 C 3.8749996 2.1533290 * 3.3994150 1.0850004 * 7 H 2.4800000 * 2.4800000 * 4.2954860 4.2954860 8 H 4.2954860 4.2954860 2.4800000 * 2.4800000 * 9 H 0.0000000 4.2954860 2.4800000 * 4.9600000 10 H 4.2954860 0.0000000 4.9600000 2.4800000 * 11 H 2.4800000 * 4.9600000 0.0000000 4.2954860 12 H 4.9600000 2.4800000 * 4.2954860 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENTS C 5 S 1 3047.5248800 0.001834737132 5 S 2 457.3695180 0.014037322813 5 S 3 103.9486850 0.068842622264 5 S 4 29.2101553 0.232184443216 5 S 5 9.2866630 0.467941348435 5 S 6 3.1639270 0.362311985337 6 L 7 7.8682723 -0.119332419775 0.068999066591 6 L 8 1.8812885 -0.160854151696 0.316423960957 6 L 9 0.5442493 1.143456437840 0.744308290898 7 L 10 0.1687145 1.000000000000 1.000000000000 8 D 11 0.8000000 1.000000000000 C 21 S 12 3047.5248800 0.001834737132 21 S 13 457.3695180 0.014037322813 21 S 14 103.9486850 0.068842622264 21 S 15 29.2101553 0.232184443216 21 S 16 9.2866630 0.467941348435 21 S 17 3.1639270 0.362311985337 22 L 18 7.8682723 -0.119332419775 0.068999066591 22 L 19 1.8812885 -0.160854151696 0.316423960957 22 L 20 0.5442493 1.143456437840 0.744308290898 23 L 21 0.1687145 1.000000000000 1.000000000000 24 D 22 0.8000000 1.000000000000 H 27 S 23 18.7311370 0.033494604338 27 S 24 2.8253944 0.234726953484 27 S 25 0.6401217 0.813757326146 28 S 26 0.1612778 1.000000000000 H 35 S 27 18.7311370 0.033494604338 35 S 28 2.8253944 0.234726953484 35 S 29 0.6401217 0.813757326146 36 S 30 0.1612778 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 36 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 102 NUMBER OF ELECTRONS = 42 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 21 NUMBER OF OCCUPIED ORBITALS (BETA ) = 21 TOTAL NUMBER OF ATOMS = 12 THE NUCLEAR REPULSION ENERGY IS 203.4434493891 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE ECP =NONE RELWFN=NONE LOCAL =NONE 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=POPLE QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 100000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 100000000 WORDS. TIMLIM= 120000000.0 SECONDS. COREFL=F KDIAG= 0 ---------------- 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 DIIS IN EFFECT ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ THE POINT GROUP IS DNH, NAXIS= 2, ORDER= 8 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE AG = 23 AU = 5 B3U = 16 B3G = 7 B1G = 16 B1U = 7 B2U = 23 B2G = 5 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 89640 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 21 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS). 7=?AG 8=?B2U 9=?B3U 10=?B1G 11=?B1G 12=?AG 13=B2U 14=B1U 15=B3U 16=?B2U 17=?B3U 18=?B3G 19=?B2G 20=?AG 21=?B1G 22=AU 23=B1U 24=B3G 25=?B3U 26=?B2U 27=AG 28=AG 29=AG 30=AG 31=AG ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 61362 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 5235 INTEGRALS, T= 0.01 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 3 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 261 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 2282 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC =14130 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC =14130 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC =14130 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =14130 II,JST,KST,LST = 13 1 1 1 NREC = 1 INTLOC =14130 II,JST,KST,LST = 14 1 1 1 NREC = 1 INTLOC =14130 II,JST,KST,LST = 15 1 1 1 NREC = 1 INTLOC =14130 II,JST,KST,LST = 16 1 1 1 NREC = 1 INTLOC =14130 II,JST,KST,LST = 17 1 1 1 NREC = 1 INTLOC =14130 II,JST,KST,LST = 18 1 1 1 NREC = 1 INTLOC =14130 II,JST,KST,LST = 19 1 1 1 NREC = 1 INTLOC =14130 II,JST,KST,LST = 20 1 1 1 NREC = 1 INTLOC =14130 II,JST,KST,LST = 21 1 1 1 NREC = 1 INTLOC =14130 II,JST,KST,LST = 22 1 1 1 NREC = 2 INTLOC = 7410 II,JST,KST,LST = 23 1 1 1 NREC = 8 INTLOC = 3077 II,JST,KST,LST = 24 1 1 1 NREC = 22 INTLOC =10417 II,JST,KST,LST = 25 1 1 1 NREC = 72 INTLOC = 3566 II,JST,KST,LST = 26 1 1 1 NREC = 72 INTLOC = 3566 II,JST,KST,LST = 27 1 1 1 NREC = 72 INTLOC = 3566 II,JST,KST,LST = 28 1 1 1 NREC = 78 INTLOC = 4546 II,JST,KST,LST = 29 1 1 1 NREC = 85 INTLOC =13280 II,JST,KST,LST = 30 1 1 1 NREC = 85 INTLOC =13280 II,JST,KST,LST = 31 1 1 1 NREC = 85 INTLOC =13280 II,JST,KST,LST = 32 1 1 1 NREC = 85 INTLOC =13280 II,JST,KST,LST = 33 1 1 1 NREC = 85 INTLOC =13280 II,JST,KST,LST = 34 1 1 1 NREC = 85 INTLOC =13280 II,JST,KST,LST = 35 1 1 1 NREC = 85 INTLOC =13280 II,JST,KST,LST = 36 1 1 1 NREC = 100 INTLOC = 1467 SCHWARZ INEQUALITY TEST SKIPPED 7133 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1769315 118 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.84 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- NUCLEAR ENERGY = 203.4434493891 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F DENSITY MATRIX CONV= 1.00E-05 DFT GRID SWITCH THRESHOLD= 3.00E-04 MEMORY REQUIRED FOR RHF STEP= 468739 WORDS. DFT CODE IS SWITCHING FROM 96 12 24 TO THE COARSER GRID 24 8 16 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.271E-07 GRID CHANGE THRESHOLD =.300E-03 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -231.588100973 -231.588100973 0.223669082 0.386126398 2 1 0 -231.970082393 -0.381981419 0.166094313 0.149046176 3 2 0 -232.013367193 -0.043284801 0.088835247 0.118275454 4 3 0 -232.095142171 -0.081774978 0.001445521 0.002753085 5 4 0 -232.095169900 -0.000027729 0.000334531 0.000721959 6 5 0 -232.095172978 -0.000003078 0.000048192 0.000037220 DFT CODE IS SWITCHING BACK TO THE FINER GRID * * * INITIATING DIIS PROCEDURE * * * 7 6 0 -232.093608081 0.001564897 0.002852523 0.001546379 8 7 0 -232.093620317 -0.000012235 0.000292547 0.000260010 9 8 0 -232.093620258 0.000000059 0.000206565 0.000232999 10 9 0 -232.093620561 -0.000000303 0.000023089 0.000030915 11 10 0 -232.093620565 -0.000000004 0.000005686 0.000008952 12 11 0 -232.093620565 0.000000000 0.000001118 0.000001393 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 6.5 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -232.0936205653 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -27.9827048803 TOTAL ELECTRON NUMBER = 41.9953934259 ------------ EIGENVECTORS ------------ 1 2 3 4 5 -10.1832 -10.1830 -10.1830 -10.1824 -10.1824 AG B2U B3U AG B1G 1 C 1 S 0.405161 0.573094 0.000000 0.573267 0.000000 2 C 1 S 0.019779 0.028457 0.000000 0.028918 0.000000 3 C 1 X 0.000000 0.000000 0.000299 0.000000 0.000234 4 C 1 Y -0.000128 0.000035 0.000000 0.000255 0.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 1 S -0.002559 -0.005872 0.000000 -0.011499 0.000000 7 C 1 X 0.000000 0.000000 -0.001548 0.000000 -0.001459 8 C 1 Y 0.000360 -0.000367 0.000000 -0.002406 0.000000 9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 1 XX -0.004035 -0.005563 0.000000 -0.005045 0.000000 11 C 1 YY -0.003942 -0.005530 0.000000 -0.005276 0.000000 12 C 1 ZZ -0.004074 -0.005591 0.000000 -0.005459 0.000000 13 C 1 XY 0.000000 0.000000 0.000042 0.000000 0.000121 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 2 S 0.405161 -0.573094 0.000000 0.573267 0.000000 17 C 2 S 0.019779 -0.028457 0.000000 0.028918 0.000000 18 C 2 X 0.000000 0.000000 0.000299 0.000000 -0.000234 19 C 2 Y 0.000128 0.000035 0.000000 -0.000255 0.000000 20 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 2 S -0.002559 0.005872 0.000000 -0.011499 0.000000 22 C 2 X 0.000000 0.000000 -0.001548 0.000000 0.001459 23 C 2 Y -0.000360 -0.000367 0.000000 0.002406 0.000000 24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 2 XX -0.004035 0.005563 0.000000 -0.005045 0.000000 26 C 2 YY -0.003942 0.005530 0.000000 -0.005276 0.000000 27 C 2 ZZ -0.004074 0.005591 0.000000 -0.005459 0.000000 28 C 2 XY 0.000000 0.000000 -0.000042 0.000000 0.000121 29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 3 S 0.405112 0.286515 0.496295 -0.286668 0.496484 32 C 3 S 0.019777 0.014227 0.024644 -0.014461 0.025045 33 C 3 X -0.000111 -0.000114 0.000101 -0.000211 0.000133 34 C 3 Y -0.000064 0.000233 -0.000114 0.000112 0.000211 35 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 3 S -0.002558 -0.002934 -0.005084 0.005750 -0.009959 37 C 3 X 0.000312 0.000512 -0.000661 0.001674 -0.001440 38 C 3 Y 0.000180 -0.001252 0.000512 -0.000493 -0.001674 39 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 3 XX -0.003965 -0.002796 -0.004781 0.002531 -0.004565 41 C 3 YY -0.004012 -0.002750 -0.004826 0.002630 -0.004374 42 C 3 ZZ -0.004074 -0.002795 -0.004842 0.002730 -0.004728 43 C 3 XY 0.000047 0.000026 0.000004 0.000110 -0.000070 44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 45 C 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 46 C 4 S 0.405112 0.286515 -0.496295 -0.286668 -0.496484 47 C 4 S 0.019777 0.014227 -0.024644 -0.014461 -0.025045 48 C 4 X 0.000111 0.000114 0.000101 0.000211 0.000133 49 C 4 Y -0.000064 0.000233 0.000114 0.000112 -0.000211 50 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 51 C 4 S -0.002558 -0.002934 0.005084 0.005750 0.009959 52 C 4 X -0.000312 -0.000512 -0.000661 -0.001674 -0.001440 53 C 4 Y 0.000180 -0.001252 -0.000512 -0.000493 0.001674 54 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 55 C 4 XX -0.003965 -0.002796 0.004781 0.002531 0.004565 56 C 4 YY -0.004012 -0.002750 0.004826 0.002630 0.004374 57 C 4 ZZ -0.004074 -0.002795 0.004842 0.002730 0.004728 58 C 4 XY -0.000047 -0.000026 0.000004 -0.000110 -0.000070 59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 60 C 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 61 C 5 S 0.405112 -0.286515 0.496295 -0.286668 -0.496484 62 C 5 S 0.019777 -0.014227 0.024644 -0.014461 -0.025045 63 C 5 X -0.000111 0.000114 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0.000000 46 C 4 S 0.140777 -0.215753 47 C 4 S -0.823743 1.009427 48 C 4 X -0.151961 0.141295 49 C 4 Y -0.104480 -0.081576 50 C 4 Z 0.000000 0.000000 51 C 4 S -0.895748 3.567595 52 C 4 X 0.240601 -1.292994 53 C 4 Y 0.053979 0.746511 54 C 4 Z 0.000000 0.000000 55 C 4 XX 0.684541 -0.883738 56 C 4 YY 0.550927 -1.049697 57 C 4 ZZ 0.524704 -0.735716 58 C 4 XY 0.122277 -0.165959 59 C 4 XZ 0.000000 0.000000 60 C 4 YZ 0.000000 0.000000 61 C 5 S 0.140777 0.215753 62 C 5 S -0.823743 -1.009427 63 C 5 X 0.151961 0.141295 64 C 5 Y 0.104480 -0.081576 65 C 5 Z 0.000000 0.000000 66 C 5 S -0.895748 -3.567595 67 C 5 X -0.240601 -1.292994 68 C 5 Y -0.053979 0.746511 69 C 5 Z 0.000000 0.000000 70 C 5 XX 0.684541 0.883738 71 C 5 YY 0.550927 1.049697 72 C 5 ZZ 0.524704 0.735716 73 C 5 XY 0.122277 0.165959 74 C 5 XZ 0.000000 0.000000 75 C 5 YZ 0.000000 0.000000 76 C 6 S 0.140777 0.215753 77 C 6 S -0.823743 -1.009427 78 C 6 X -0.151961 -0.141295 79 C 6 Y 0.104480 -0.081576 80 C 6 Z 0.000000 0.000000 81 C 6 S -0.895748 -3.567595 82 C 6 X 0.240601 1.292994 83 C 6 Y -0.053979 0.746511 84 C 6 Z 0.000000 0.000000 85 C 6 XX 0.684541 0.883738 86 C 6 YY 0.550927 1.049697 87 C 6 ZZ 0.524704 0.735716 88 C 6 XY -0.122277 -0.165959 89 C 6 XZ 0.000000 0.000000 90 C 6 YZ 0.000000 0.000000 91 H 7 S 0.092011 -0.086025 92 H 7 S -0.171858 -0.129238 93 H 8 S 0.092011 0.086025 94 H 8 S -0.171858 0.129238 95 H 9 S -0.046005 0.086026 96 H 9 S 0.085929 0.129238 97 H 10 S -0.046005 0.086026 98 H 10 S 0.085929 0.129238 99 H 11 S -0.046005 -0.086026 100 H 11 S 0.085929 -0.129238 101 H 12 S -0.046005 -0.086026 102 H 12 S 0.085929 -0.129238 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 6.87 TOTAL CPU TIME = 7.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.7 SECONDS, CPU UTILIZATION IS 101.95% ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -714.2816883192 TWO ELECTRON ENERGY = 278.7446183648 NUCLEAR REPULSION ENERGY = 203.4434493891 ------------------ TOTAL ENERGY = -232.0936205653 ELECTRON-ELECTRON POTENTIAL ENERGY = 278.7446183648 NUCLEUS-ELECTRON POTENTIAL ENERGY = -944.2446087719 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 203.4434493891 ------------------ TOTAL POTENTIAL ENERGY = -462.0565410180 TOTAL KINETIC ENERGY = 229.9629204527 VIRIAL RATIO (V/T) = 2.0092654073 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -136.7052644908 BARE H ENERGY= -714.2816883192 ELECTRONIC ENERGY = -425.4934764050 KINETIC ENERGY= 229.9629204527 N-N REPULSION= 203.4434493891 TOTAL ENERGY= -222.0500270159 SIGMA PART(1+2)= -386.9008713817 (K,V1,2)= 223.6229573251 -862.4042120679 251.8803833611 PI PART(1+2)= -38.5926050233 (K,V1,2)= 6.3399631276 -81.8403967039 36.9078285531 SIGMA SKELETON, ERROR= -183.4574219926 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.333296 0.666230 0.000374 0.666279 0.000278 2 0.333296 0.666230 0.000374 0.666279 0.000278 3 0.333215 0.166801 0.499729 0.166819 0.499819 4 0.333215 0.166801 0.499729 0.166819 0.499819 5 0.333215 0.166801 0.499729 0.166819 0.499819 6 0.333215 0.166801 0.499729 0.166819 0.499819 7 0.000091 0.000113 0.000000 0.000056 0.000000 8 0.000091 0.000113 0.000000 0.000056 0.000000 9 0.000091 0.000028 0.000084 0.000014 0.000042 10 0.000091 0.000028 0.000084 0.000014 0.000042 11 0.000091 0.000028 0.000084 0.000014 0.000042 12 0.000091 0.000028 0.000084 0.000014 0.000042 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.333349 0.322438 0.529198 0.086250 0.238658 2 0.333349 0.322438 0.529198 0.086250 0.238658 3 0.333423 0.322442 0.196983 0.418458 0.304645 4 0.333423 0.322442 0.196983 0.418458 0.304645 5 0.333423 0.322442 0.196983 0.418458 0.304645 6 0.333423 0.322442 0.196983 0.418458 0.304645 7 -0.000065 0.010892 0.051224 0.000000 0.000000 8 -0.000065 0.010892 0.051224 0.000000 0.000000 9 -0.000065 0.010893 0.012805 0.038417 0.076026 10 -0.000065 0.010893 0.012805 0.038417 0.076026 11 -0.000065 0.010893 0.012805 0.038417 0.076026 12 -0.000065 0.010893 0.012805 0.038417 0.076026 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.326641 0.231710 0.182929 0.333332 0.405205 2 0.326641 0.231710 0.182929 0.333332 0.405205 3 0.260653 0.231711 0.182929 0.333334 0.122117 4 0.260653 0.231711 0.182929 0.333334 0.122117 5 0.260653 0.231711 0.182929 0.333334 0.122117 6 0.260653 0.231711 0.182929 0.333334 0.122117 7 0.101369 0.101622 0.150405 0.000000 0.233705 8 0.101369 0.101622 0.150405 0.000000 0.233705 9 0.025342 0.101622 0.150404 0.000000 0.058428 10 0.025342 0.101622 0.150404 0.000000 0.058428 11 0.025342 0.101622 0.150404 0.000000 0.058428 12 0.025342 0.101622 0.150404 0.000000 0.058428 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.027759 0.333333 0.256387 0.187367 0.660513 2 0.027759 0.333333 0.256387 0.187367 0.660513 3 0.310840 0.333333 0.204621 0.239132 0.169744 4 0.310840 0.333333 0.204621 0.239132 0.169744 5 0.310840 0.333333 0.204621 0.239132 0.169744 6 0.310840 0.333333 0.204621 0.239132 0.169744 7 0.000000 0.000000 0.000000 0.222913 0.000000 8 0.000000 0.000000 0.000000 0.222913 0.000000 9 0.175281 0.000000 0.167185 0.055728 0.000000 10 0.175281 0.000000 0.167185 0.055728 0.000000 11 0.175281 0.000000 0.167185 0.055728 0.000000 12 0.175281 0.000000 0.167185 0.055728 0.000000 21 2.000000 1 0.006154 2 0.006154 3 0.496923 4 0.496923 5 0.496923 6 0.496923 7 0.000000 8 0.000000 9 0.000000 10 0.000000 11 0.000000 12 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99187 1.97798 2 C 1 S 0.71122 0.36179 3 C 1 X 0.76223 0.66790 4 C 1 Y 0.75091 0.65459 5 C 1 Z 0.56361 0.51271 6 C 1 S 0.51213 0.29969 7 C 1 X 0.17023 0.32476 8 C 1 Y 0.22773 0.39293 9 C 1 Z 0.42830 0.47069 10 C 1 XX 0.00036 0.17527 11 C 1 YY 0.01473 0.17548 12 C 1 ZZ -0.02433 0.10282 13 C 1 XY 0.01057 0.02073 14 C 1 XZ 0.00615 0.01349 15 C 1 YZ 0.00193 0.00311 16 C 2 S 1.99187 1.97798 17 C 2 S 0.71122 0.36179 18 C 2 X 0.76223 0.66790 19 C 2 Y 0.75091 0.65459 20 C 2 Z 0.56361 0.51271 21 C 2 S 0.51213 0.29969 22 C 2 X 0.17023 0.32476 23 C 2 Y 0.22773 0.39293 24 C 2 Z 0.42830 0.47069 25 C 2 XX 0.00036 0.17527 26 C 2 YY 0.01473 0.17548 27 C 2 ZZ -0.02433 0.10282 28 C 2 XY 0.01057 0.02073 29 C 2 XZ 0.00615 0.01349 30 C 2 YZ 0.00193 0.00311 31 C 3 S 1.99187 1.97800 32 C 3 S 0.71122 0.36218 33 C 3 X 0.75374 0.65669 34 C 3 Y 0.75940 0.66660 35 C 3 Z 0.56361 0.51271 36 C 3 S 0.51213 0.29979 37 C 3 X 0.21335 0.37559 38 C 3 Y 0.18461 0.34148 39 C 3 Z 0.42830 0.47069 40 C 3 XX 0.00956 0.17160 41 C 3 YY 0.00238 0.17238 42 C 3 ZZ -0.02433 0.10288 43 C 3 XY 0.01373 0.03004 44 C 3 XZ 0.00299 0.00570 45 C 3 YZ 0.00510 0.01089 46 C 4 S 1.99187 1.97800 47 C 4 S 0.71122 0.36218 48 C 4 X 0.75374 0.65669 49 C 4 Y 0.75940 0.66660 50 C 4 Z 0.56361 0.51271 51 C 4 S 0.51213 0.29979 52 C 4 X 0.21335 0.37559 53 C 4 Y 0.18461 0.34148 54 C 4 Z 0.42830 0.47069 55 C 4 XX 0.00956 0.17160 56 C 4 YY 0.00238 0.17238 57 C 4 ZZ -0.02433 0.10288 58 C 4 XY 0.01373 0.03004 59 C 4 XZ 0.00299 0.00570 60 C 4 YZ 0.00510 0.01089 61 C 5 S 1.99187 1.97800 62 C 5 S 0.71122 0.36218 63 C 5 X 0.75374 0.65669 64 C 5 Y 0.75940 0.66660 65 C 5 Z 0.56361 0.51271 66 C 5 S 0.51213 0.29979 67 C 5 X 0.21335 0.37559 68 C 5 Y 0.18461 0.34148 69 C 5 Z 0.42830 0.47069 70 C 5 XX 0.00956 0.17160 71 C 5 YY 0.00238 0.17238 72 C 5 ZZ -0.02433 0.10288 73 C 5 XY 0.01373 0.03004 74 C 5 XZ 0.00299 0.00570 75 C 5 YZ 0.00510 0.01089 76 C 6 S 1.99187 1.97800 77 C 6 S 0.71122 0.36218 78 C 6 X 0.75374 0.65669 79 C 6 Y 0.75940 0.66660 80 C 6 Z 0.56361 0.51271 81 C 6 S 0.51213 0.29979 82 C 6 X 0.21335 0.37559 83 C 6 Y 0.18461 0.34148 84 C 6 Z 0.42830 0.47069 85 C 6 XX 0.00956 0.17160 86 C 6 YY 0.00238 0.17238 87 C 6 ZZ -0.02433 0.10288 88 C 6 XY 0.01373 0.03004 89 C 6 XZ 0.00299 0.00570 90 C 6 YZ 0.00510 0.01089 91 H 7 S 0.53423 0.48936 92 H 7 S 0.33810 0.35605 93 H 8 S 0.53423 0.48936 94 H 8 S 0.33810 0.35605 95 H 9 S 0.53423 0.48725 96 H 9 S 0.33810 0.35584 97 H 10 S 0.53423 0.48725 98 H 10 S 0.33810 0.35584 99 H 11 S 0.53423 0.48725 100 H 11 S 0.33810 0.35584 101 H 12 S 0.53423 0.48725 102 H 12 S 0.33810 0.35584 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.8478627 2 -0.0414227 4.8478627 3 0.5520806 -0.0320624 4.8478373 4 0.5520806 -0.0320624 -0.0320678 4.8478373 5 -0.0320624 0.5520806 0.5520895 -0.0414131 4.8478373 6 -0.0320624 0.5520806 -0.0414131 0.5520895 -0.0320678 7 0.3591652 0.0005875 -0.0441158 -0.0441158 0.0048426 8 0.0005875 0.3591652 0.0048426 0.0048426 -0.0441158 9 -0.0441183 0.0048433 0.3591659 0.0048430 -0.0441171 10 -0.0441183 0.0048433 0.0048430 0.3591659 0.0005873 11 0.0048433 -0.0441183 -0.0441171 0.0005873 0.3591659 12 0.0048433 -0.0441183 0.0005873 -0.0441171 0.0048430 6 7 8 9 10 6 4.8478373 7 0.0048426 0.6033527 8 -0.0441158 0.0000161 0.6033527 9 0.0005873 -0.0059397 -0.0001850 0.6033568 10 -0.0441171 -0.0059397 -0.0001850 -0.0001850 0.6033568 11 0.0048430 -0.0001850 -0.0059397 -0.0059400 0.0000161 12 0.3591659 -0.0001850 -0.0059397 0.0000161 -0.0059400 11 12 11 0.6033568 12 -0.0001850 0.6033568 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.127679 -0.127679 6.153942 -0.153942 2 C 6.127679 -0.127679 6.153942 -0.153942 3 C 6.127670 -0.127670 6.157225 -0.157225 4 C 6.127670 -0.127670 6.157225 -0.157225 5 C 6.127670 -0.127670 6.157225 -0.157225 6 C 6.127670 -0.127670 6.157225 -0.157225 7 H 0.872326 0.127674 0.845418 0.154582 8 H 0.872326 0.127674 0.845418 0.154582 9 H 0.872327 0.127673 0.843094 0.156906 10 H 0.872327 0.127673 0.843094 0.156906 11 H 0.872327 0.127673 0.843094 0.156906 12 H 0.872327 0.127673 0.843094 0.156906 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.790 0.097 1 3 1.395 1.454 1 4 1.395 1.454 1 7 1.085 0.930 2 5 1.395 1.454 2 6 1.395 1.454 2 8 1.085 0.930 3 5 1.395 1.454 3 6 2.790 0.097 3 9 1.085 0.930 4 5 2.790 0.097 4 6 1.395 1.454 4 10 1.085 0.930 5 11 1.085 0.930 6 12 1.085 0.930 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.941 3.941 0.000 2 C 3.941 3.941 0.000 3 C 3.941 3.941 0.000 4 C 3.941 3.941 0.000 5 C 3.941 3.941 0.000 6 C 3.941 3.941 0.000 7 H 0.935 0.935 0.000 8 H 0.935 0.935 0.000 9 H 0.935 0.935 0.000 10 H 0.935 0.935 0.000 11 H 0.935 0.935 0.000 12 H 0.935 0.935 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 7.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.7 SECONDS, CPU UTILIZATION IS 102.34% 468739 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Sun Sep 11 02:33:56 2005 DATA SERVER STATS: TOTAL DISTRIBUTED MEMORY USED (MEMDDI)= 0 MWORDS. FIRST DATA SERVER'S MAXIMUM MEMORY= 0 WORDS, CPU= 0.0 SECONDS. ddikick: all processes have ended gracefully. ----- accounting info -----