Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /home/instructor/gamess/gamess.April2008R1.x /home/instructor/webmo/gutow/7/input ****************************************************** * 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 Fri Aug 15 09:45:56 2008 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=HESSIAN INPUT CARD> ICHARG=0 MULT=1 COORD=ZMTMPC $END INPUT CARD> $BASIS GBASIS=N21 NGAUSS=3 $END INPUT CARD> $DATA INPUT CARD>C2H6 INPUT CARD>C1 1 INPUT CARD>C 0.0000000 0 0.0000000 0 0.0000000 0 0 0 0 INPUT CARD>C 1.5424318 1 0.0000000 0 0.0000000 0 1 0 0 INPUT CARD>H 1.0841221 1 110.80211 1 0.0000000 0 2 1 0 INPUT CARD>H 1.0841116 1 110.80132 1 119.97374 1 2 1 3 INPUT CARD>H 1.0840926 1 110.79965 1 -120.00494 1 2 1 3 INPUT CARD>H 1.0841106 1 110.78655 1 -59.984225 1 1 2 3 INPUT CARD>H 1.0841057 1 110.78702 1 60.004687 1 1 2 3 INPUT CARD>H 1.0840950 1 110.78624 1 -179.98922 1 1 2 3 INPUT CARD> $END INPUT CARD> 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N21 IGAUSS= 3 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- C2H6 THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 1 YOUR FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5424318 H 2 1.0841221 1 110.8021 H 2 1.0841116 1 110.8013 3 119.9737 0 H 2 1.0840926 1 110.7996 3 -120.0049 0 H 1 1.0841106 2 110.7866 3 -59.9842 0 H 1 1.0841057 2 110.7870 3 60.0047 0 H 1 1.0840950 2 110.7862 3 -179.9892 0 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 6.211 IYY= 25.462 IZZ= 25.462 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 1.4574355804 -0.0000020743 -0.0000184963 C 6.0 -1.4573378757 -0.0000629767 -0.0000192127 H 1.0 -2.1849340703 0.9503554736 1.6626456510 H 1.0 -2.1849001161 0.9653690300 -1.6540019297 H 1.0 -2.1847717625 -1.9151835739 -0.0084172540 H 1.0 2.1844436452 1.9153149688 0.0087426095 H 1.0 2.1845158463 -0.9648974628 1.6544754126 H 1.0 2.1844831042 -0.9501838846 -1.6629954945 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.5424318 * 2.1776456 * 2.1776278 * 2.1775927 * 2 C 1.5424318 * 0.0000000 1.0841221 * 1.0841116 * 1.0840926 * 3 H 2.1776456 * 1.0841221 * 0.0000000 1.7551124 * 1.7553827 * 4 H 2.1776278 * 1.0841116 * 1.7551124 * 0.0000000 1.7555237 * 5 H 2.1775927 * 1.0840926 * 1.7553827 * 1.7555237 * 0.0000000 6 H 1.0841106 * 2.1774420 * 2.5244586 * 2.5244740 * 3.0748366 7 H 1.0841057 * 2.1774442 * 2.5245889 * 3.0748680 2.5245099 * 8 H 1.0840950 * 2.1774264 * 3.0748680 2.5246211 * 2.5245272 * 6 H 7 H 8 H 1 C 1.0841106 * 1.0841057 * 1.0840950 * 2 C 2.1774420 * 2.1774442 * 2.1774264 * 3 H 2.5244586 * 2.5245889 * 3.0748680 4 H 2.5244740 * 3.0748680 2.5246211 * 5 H 3.0748366 2.5245099 * 2.5245272 * 6 H 0.0000000 1.7554063 * 1.7555444 * 7 H 1.7554063 * 0.0000000 1.7555474 * 8 H 1.7555444 * 1.7555474 * 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 COEFFICIENT(S) C 1 S 1 172.2560000 0.061766907377 1 S 2 25.9109000 0.358794042852 1 S 3 5.5333500 0.700713083689 2 L 4 3.6649800 -0.395895162119 0.236459946619 2 L 5 0.7705450 1.215834355681 0.860618805716 3 L 6 0.1958570 1.000000000000 1.000000000000 C 4 S 7 172.2560000 0.061766907377 4 S 8 25.9109000 0.358794042852 4 S 9 5.5333500 0.700713083689 5 L 10 3.6649800 -0.395895162119 0.236459946619 5 L 11 0.7705450 1.215834355681 0.860618805716 6 L 12 0.1958570 1.000000000000 1.000000000000 H 7 S 13 5.4471780 0.156284978695 7 S 14 0.8245472 0.904690876670 8 S 15 0.1831916 1.000000000000 H 9 S 16 5.4471780 0.156284978695 9 S 17 0.8245472 0.904690876670 10 S 18 0.1831916 1.000000000000 H 11 S 19 5.4471780 0.156284978695 11 S 20 0.8245472 0.904690876670 12 S 21 0.1831916 1.000000000000 H 13 S 22 5.4471780 0.156284978695 13 S 23 0.8245472 0.904690876670 14 S 24 0.1831916 1.000000000000 H 15 S 25 5.4471780 0.156284978695 15 S 26 0.8245472 0.904690876670 16 S 27 0.1831916 1.000000000000 H 17 S 28 5.4471780 0.156284978695 17 S 29 0.8245472 0.904690876670 18 S 30 0.1831916 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 18 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 30 NUMBER OF ELECTRONS = 18 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 9 NUMBER OF OCCUPIED ORBITALS (BETA ) = 9 TOTAL NUMBER OF ATOMS = 8 THE NUCLEAR REPULSION ENERGY IS 42.2546238452 $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 =ZMTMPC 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 30 2 1 ------------------------------- 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 C1 , NAXIS= 1, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 30 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.10 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 5.00% --------------------------------- HESSIAN MATRIX CONTROL PARAMETERS --------------------------------- METHOD=ANALYTIC NVIB = 1 VIBSIZ= 0.01000 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 ------------------------------ CPHF RESPONSE SOLUTION OPTIONS ------------------------------ POLAR = F NWORD = 0 CPHF =AO ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 6.00% ------------- 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 13088 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 9 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS). 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 ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 6.50% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 89527 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 465 INTEGRALS, T= 0.00 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 517 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 3300 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 9404 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC =12807 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 1797 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 6396 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC =11709 II,JST,KST,LST = 12 1 1 1 NREC = 3 INTLOC = 2698 II,JST,KST,LST = 13 1 1 1 NREC = 3 INTLOC = 9582 II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC = 2160 II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC =10892 II,JST,KST,LST = 16 1 1 1 NREC = 5 INTLOC = 5528 II,JST,KST,LST = 17 1 1 1 NREC = 6 INTLOC = 1470 II,JST,KST,LST = 18 1 1 1 NREC = 6 INTLOC =13434 SCHWARZ INEQUALITY TEST SKIPPED 270 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 101897 7 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.64 TOTAL CPU TIME = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 38.50% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 42.2546238452 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 189 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 37476 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -78.6526647819 -78.6526647819 0.436434726 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -78.7873001334 -0.1346353515 0.081191268 0.027755056 3 2 0 -78.7931520193 -0.0058518859 0.037018517 0.011512857 4 3 0 -78.7939311354 -0.0007791162 0.006392263 0.001715281 5 4 0 -78.7939475082 -0.0000163727 0.000461682 0.000306722 6 5 0 -78.7939479600 -0.0000004518 0.000160516 0.000075739 7 6 0 -78.7939479895 -0.0000000296 0.000031622 0.000013496 8 7 0 -78.7939479902 -0.0000000007 0.000004047 0.000001387 9 8 0 -78.7939479902 0.0000000000 0.000000663 0.000000403 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -78.7939479902 AFTER 9 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.1520 -11.1518 -1.0188 -0.8462 -0.5994 A A A A A 1 C 1 S 0.714093 0.682039 -0.156228 0.138843 0.000001 2 C 1 S 0.074773 0.068665 0.151794 -0.125702 -0.000001 3 C 1 X 0.000136 -0.000050 -0.047060 -0.105910 0.000035 4 C 1 Y 0.000000 0.000000 0.000003 -0.000001 0.266804 5 C 1 Z 0.000000 0.000000 0.000004 -0.000006 0.000310 6 C 1 S -0.070774 -0.042452 0.410435 -0.486278 -0.000002 7 C 1 X 0.010696 -0.005497 -0.004347 -0.029734 0.000027 8 C 1 Y -0.000003 0.000001 -0.000003 -0.000014 0.209199 9 C 1 Z -0.000002 -0.000001 0.000006 -0.000014 0.000249 10 C 2 S -0.682531 0.713623 -0.156225 -0.138841 0.000015 11 C 2 S -0.071593 0.071974 0.151794 0.125697 -0.000017 12 C 2 X 0.000140 0.000043 0.047044 -0.105979 -0.000037 13 C 2 Y -0.000001 0.000001 0.000012 0.000021 0.266846 14 C 2 Z 0.000000 0.000000 0.000005 0.000007 0.000235 15 C 2 S 0.068786 -0.045600 0.410390 0.486296 -0.000038 16 C 2 X 0.010927 0.005017 0.004299 -0.029794 -0.000025 17 C 2 Y 0.000005 -0.000004 0.000023 0.000035 0.209255 18 C 2 Z 0.000002 -0.000001 0.000006 0.000015 0.000179 19 H 3 S -0.000910 -0.000744 0.079498 0.105754 0.084453 20 H 3 S -0.009434 0.011081 0.002243 0.035557 0.069886 21 H 4 S -0.000909 -0.000744 0.079498 0.105753 0.085520 22 H 4 S -0.009432 0.011081 0.002244 0.035563 0.070760 23 H 5 S -0.000908 -0.000745 0.079500 0.105747 -0.169951 24 H 5 S -0.009431 0.011080 0.002251 0.035567 -0.140627 25 H 6 S 0.000875 -0.000785 0.079504 -0.105733 0.169942 26 H 6 S 0.009924 0.010642 0.002251 -0.035553 0.140631 27 H 7 S 0.000874 -0.000785 0.079503 -0.105738 -0.085437 28 H 7 S 0.009923 0.010644 0.002245 -0.035560 -0.070704 29 H 8 S 0.000874 -0.000785 0.079504 -0.105737 -0.084469 30 H 8 S 0.009921 0.010644 0.002245 -0.035565 -0.069894 6 7 8 9 10 -0.5994 -0.5028 -0.4869 -0.4869 0.2793 A A A A A 1 C 1 S 0.000004 0.018662 0.000014 -0.000005 -0.109243 2 C 1 S -0.000005 -0.016609 -0.000015 0.000006 0.027619 3 C 1 X 0.000022 0.349278 0.000163 0.000001 0.085842 4 C 1 Y -0.000235 -0.000152 0.264980 0.000199 0.000030 5 C 1 Z 0.266937 -0.000019 0.000124 -0.264848 0.000011 6 C 1 S -0.000011 -0.057075 -0.000040 0.000010 1.565921 7 C 1 X 0.000016 0.281534 0.000130 0.000002 0.500665 8 C 1 Y -0.000179 -0.000142 0.243778 0.000182 0.000126 9 C 1 Z 0.209327 -0.000018 0.000115 -0.243657 0.000064 10 C 2 S 0.000005 0.018706 -0.000001 0.000004 -0.109242 11 C 2 S -0.000005 -0.016655 0.000006 -0.000006 0.027624 12 C 2 X -0.000022 -0.349268 -0.000174 0.000005 -0.085800 13 C 2 Y -0.000310 0.000096 -0.264933 -0.000124 0.000010 14 C 2 Z 0.266715 -0.000015 -0.000199 0.265062 0.000011 15 C 2 S -0.000012 -0.057233 -0.000009 -0.000009 1.565815 16 C 2 X -0.000016 -0.281555 -0.000142 0.000005 -0.500853 17 C 2 Y -0.000249 0.000087 -0.243729 -0.000115 0.000103 18 C 2 Z 0.209140 -0.000015 -0.000182 0.243844 0.000064 19 H 3 S 0.147385 0.075336 -0.098731 0.172656 0.002680 20 H 3 S 0.121989 0.085119 -0.102017 0.178454 -0.761636 21 H 4 S -0.146815 0.075357 -0.100025 -0.171865 0.002677 22 H 4 S -0.121511 0.085139 -0.103344 -0.177633 -0.761579 23 H 5 S -0.000553 0.075235 0.198865 -0.000794 0.002669 24 H 5 S -0.000462 0.085019 0.205501 -0.000827 -0.761592 25 H 6 S 0.000622 0.075202 0.198886 -0.000747 0.002651 26 H 6 S 0.000510 0.085005 0.205524 -0.000765 -0.761736 27 H 7 S 0.146946 0.075367 -0.100077 -0.171767 0.002655 28 H 7 S 0.121603 0.085168 -0.103414 -0.177506 -0.761594 29 H 8 S -0.147550 0.075390 -0.098704 0.172514 0.002652 30 H 8 S -0.122098 0.085191 -0.101985 0.178274 -0.761535 11 12 13 14 15 0.3404 0.3404 0.3429 0.3709 0.3709 A A A A A 1 C 1 S -0.000005 -0.000206 0.143370 -0.000025 0.000037 2 C 1 S 0.000004 0.000029 -0.020252 -0.000001 0.000003 3 C 1 X 0.000003 0.000033 -0.025745 -0.000028 0.000056 4 C 1 Y 0.000887 -0.204641 -0.000243 -0.000034 -0.196620 5 C 1 Z -0.204489 -0.000805 0.000018 0.196788 -0.000127 6 C 1 S 0.000052 0.002984 -2.076386 0.000399 -0.000560 7 C 1 X 0.000013 -0.000188 0.124161 -0.000234 0.000460 8 C 1 Y 0.003740 -0.857496 -0.000959 -0.000295 -1.271459 9 C 1 Z -0.856710 -0.003347 0.000103 1.272085 -0.000743 10 C 2 S -0.000005 0.000189 -0.143368 0.000026 -0.000049 11 C 2 S 0.000004 -0.000016 0.020237 0.000001 0.000000 12 C 2 X -0.000003 0.000021 -0.025804 -0.000028 0.000037 13 C 2 Y 0.000805 -0.204489 -0.000308 0.000127 0.196813 14 C 2 Z -0.204627 -0.000887 -0.000020 -0.196651 0.000034 15 C 2 S 0.000051 -0.002783 2.076497 -0.000403 0.000792 16 C 2 X -0.000014 -0.000243 0.123898 -0.000232 0.000327 17 C 2 Y 0.003347 -0.856531 -0.001317 0.000744 1.272274 18 C 2 Z -0.857137 -0.003740 -0.000111 -1.271311 0.000296 19 H 3 S 0.056194 0.032372 0.003861 0.022541 -0.012863 20 H 3 S 1.021863 0.590308 -0.773745 1.115943 -0.638805 21 H 4 S -0.056167 0.032387 0.003848 -0.022459 -0.013046 22 H 4 S -1.021273 0.590634 -0.774012 -1.110845 -0.648375 23 H 5 S -0.000040 -0.064812 0.003693 -0.000118 0.025996 24 H 5 S -0.000643 -1.177887 -0.776713 -0.004873 1.286594 25 H 6 S 0.000005 0.064851 -0.003716 -0.000093 0.025924 26 H 6 S 0.000172 1.178871 0.776146 -0.005599 1.285668 27 H 7 S 0.056136 -0.032452 -0.003845 -0.022408 -0.013071 28 H 7 S 1.021045 -0.591614 0.773969 -1.111444 -0.647036 29 H 8 S -0.056153 -0.032389 -0.003831 0.022537 -0.012888 30 H 8 S -1.021271 -0.590528 0.774238 1.116823 -0.638463 16 17 18 19 20 0.4245 0.9043 0.9044 0.9738 1.0735 A A A A A 1 C 1 S 0.056318 0.000001 -0.000002 0.006677 -0.059226 2 C 1 S -0.004310 0.000022 0.000033 0.032913 0.150376 3 C 1 X 0.255143 0.000080 0.000096 0.692098 -0.741630 4 C 1 Y 0.000047 -0.000102 -0.447530 0.000225 0.002009 5 C 1 Z 0.000035 -0.447321 0.000227 0.000070 0.001171 6 C 1 S -0.818784 -0.000056 -0.000104 -0.536720 -0.292238 7 C 1 X 1.679250 -0.000106 -0.000205 -0.895269 1.226395 8 C 1 Y 0.000328 0.000210 0.649432 -0.000389 -0.004533 9 C 1 Z 0.000211 0.649176 -0.000268 -0.000133 -0.002629 10 C 2 S -0.056311 0.000001 0.000005 0.006634 0.059245 11 C 2 S 0.004331 0.000022 0.000044 0.032893 -0.150364 12 C 2 X 0.255168 -0.000081 -0.000178 -0.691622 -0.742094 13 C 2 Y -0.000070 -0.000227 -0.447298 0.000013 -0.001974 14 C 2 Z -0.000035 -0.447523 0.000102 0.000068 -0.001170 15 C 2 S 0.818344 -0.000055 -0.000093 -0.536678 0.291575 16 C 2 X 1.679444 0.000106 0.000160 0.895312 1.227229 17 C 2 Y -0.000379 0.000268 0.649123 -0.000060 0.004412 18 C 2 Z -0.000212 0.649061 -0.000210 -0.000130 0.002625 19 H 3 S 0.045023 -0.432093 -0.246569 0.178913 0.177386 20 H 3 S 0.361570 0.093330 0.053034 0.056447 0.156196 21 H 4 S 0.045029 0.429717 -0.250664 0.178797 0.178334 22 H 4 S 0.361222 -0.092760 0.053779 0.056411 0.157179 23 H 5 S 0.045045 0.002502 0.497497 0.178775 0.179225 24 H 5 S 0.360786 -0.000629 -0.107009 0.056342 0.158124 25 H 6 S -0.045100 -0.002322 -0.497456 0.179181 -0.177192 26 H 6 S -0.361178 0.000411 0.106980 0.056171 -0.156003 27 H 7 S -0.045095 -0.429484 0.250943 0.178972 -0.178183 28 H 7 S -0.360952 0.092302 -0.054014 0.056175 -0.157009 29 H 8 S -0.045101 0.431932 0.246683 0.178856 -0.179133 30 H 8 S -0.360606 -0.092769 -0.052962 0.056139 -0.157995 21 22 23 24 25 1.0861 1.0862 1.2925 1.3673 1.3674 A A A A A 1 C 1 S -0.000101 0.000176 0.068289 -0.000013 0.000046 2 C 1 S 0.000290 -0.000457 -0.002044 0.000012 -0.000050 3 C 1 X -0.001277 0.001997 -0.342166 0.000087 -0.000246 4 C 1 Y 0.000369 0.694021 -0.000164 0.002024 0.440516 5 C 1 Z -0.694116 0.000458 0.000064 -0.433332 -0.002063 6 C 1 S -0.000550 0.001022 -0.128969 0.000087 -0.000176 7 C 1 X 0.002228 -0.003584 0.072890 -0.000221 0.000376 8 C 1 Y -0.000803 -1.593615 0.000257 -0.002496 -0.260176 9 C 1 Z 1.593780 -0.001096 -0.000127 0.251550 0.002539 10 C 2 S 0.000101 -0.000167 0.068234 0.000012 0.000004 11 C 2 S -0.000291 0.000533 -0.001924 -0.000011 -0.000017 12 C 2 X -0.001282 0.002365 0.342094 0.000083 -0.000042 13 C 2 Y -0.000462 -0.694133 0.000382 0.002025 -0.436289 14 C 2 Z 0.693906 -0.000365 0.000072 0.443611 -0.002051 15 C 2 S 0.000547 -0.000848 -0.128562 -0.000086 0.000123 16 C 2 X 0.002234 -0.004014 -0.071858 -0.000220 0.000367 17 C 2 Y 0.001103 1.594030 -0.000692 -0.002497 0.254951 18 C 2 Z -1.593143 0.000795 -0.000139 -0.264203 0.002532 19 H 3 S 0.270818 -0.155271 0.511923 -0.639851 0.363812 20 H 3 S 0.330317 -0.189694 -0.212967 0.701113 -0.396905 21 H 4 S -0.269098 -0.157478 0.511961 0.635061 0.366622 22 H 4 S -0.328240 -0.192374 -0.213170 -0.694621 -0.397700 23 H 5 S -0.000862 0.311433 0.512265 0.005002 -0.730250 24 H 5 S -0.001075 0.380154 -0.213956 -0.006766 0.794835 25 H 6 S -0.001560 0.312193 0.512381 0.001551 -0.733447 26 H 6 S -0.001877 0.381060 -0.213909 -0.000384 0.800942 27 H 7 S -0.269796 -0.156285 0.512126 0.629435 0.371479 28 H 7 S -0.329051 -0.191009 -0.213478 -0.684130 -0.406633 29 H 8 S 0.270495 -0.154295 0.512157 -0.631218 0.362892 30 H 8 S 0.329931 -0.188563 -0.213668 0.684796 -0.395004 26 27 28 29 30 1.3725 1.3725 1.4539 1.9408 2.2964 A A A A A 1 C 1 S 0.000005 0.000015 0.081365 0.006869 0.078320 2 C 1 S -0.000012 -0.000030 -0.362296 -1.394451 1.535691 3 C 1 X -0.000018 -0.000041 -0.382012 0.052863 0.010165 4 C 1 Y 0.002988 -0.680770 -0.000043 0.000019 0.000047 5 C 1 Z -0.685405 -0.005644 -0.000050 -0.000008 0.000031 6 C 1 S 0.000007 -0.000024 0.168443 2.222876 -4.056615 7 C 1 X 0.000003 0.000061 0.823439 0.305423 0.889356 8 C 1 Y -0.004452 0.827800 -0.000092 -0.000111 -0.000306 9 C 1 Z 0.830561 0.006041 -0.000042 0.000048 -0.000230 10 C 2 S 0.000005 0.000001 -0.081397 0.006867 -0.078323 11 C 2 S -0.000012 -0.000014 0.362310 -1.394602 -1.535504 12 C 2 X 0.000019 0.000014 -0.382107 -0.052825 0.010348 13 C 2 Y 0.005662 -0.683537 0.000125 -0.000048 -0.000061 14 C 2 Z -0.678837 -0.002988 0.000052 -0.000009 -0.000032 15 C 2 S 0.000005 0.000049 -0.168287 2.222953 4.056664 16 C 2 X -0.000006 0.000050 0.823403 -0.305884 0.888851 17 C 2 Y -0.006057 0.829604 0.000053 0.000283 0.000482 18 C 2 Z 0.826757 0.004446 0.000040 0.000053 0.000232 19 H 3 S 0.477888 0.279706 -0.484994 -0.031713 -0.305281 20 H 3 S -0.878134 -0.511984 0.546529 -0.582106 -0.421238 21 H 4 S -0.481086 0.281747 -0.484777 -0.031670 -0.305188 22 H 4 S 0.882432 -0.512890 0.546390 -0.582128 -0.421129 23 H 5 S 0.003321 -0.561358 -0.484511 -0.031552 -0.305057 24 H 5 S -0.004368 1.024865 0.546217 -0.582084 -0.421013 25 H 6 S 0.001241 0.557013 0.484718 -0.031569 0.305226 26 H 6 S -0.000564 -1.019994 -0.546421 -0.582001 0.421196 27 H 7 S 0.488409 -0.275547 0.484567 -0.031602 0.305168 28 H 7 S -0.890325 0.506165 -0.546338 -0.582096 0.421100 29 H 8 S -0.489529 -0.281165 0.484353 -0.031561 0.305075 30 H 8 S 0.890823 0.513613 -0.546203 -0.582120 0.420991 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.24 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 25.25% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.4086660958 TWO ELECTRON ENERGY = 67.3600942604 NUCLEAR REPULSION ENERGY = 42.2546238452 ------------------ TOTAL ENERGY = -78.7939479902 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.3600942604 NUCLEUS-ELECTRON POTENTIAL ENERGY = -267.0535410916 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.2546238452 ------------------ TOTAL POTENTIAL ENERGY = -157.4388229859 TOTAL KINETIC ENERGY = 78.6448749957 VIRIAL RATIO (V/T) = 2.0018955208 --------------------------------------- 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 1.041030 0.950118 0.867707 0.701933 0.607643 2 0.951392 1.039758 0.867600 0.702072 0.607866 3 0.001198 0.001753 0.044110 0.099350 0.064581 4 0.001197 0.001753 0.044110 0.099351 0.066219 5 0.001197 0.001753 0.044117 0.099341 0.261507 6 0.001329 0.001621 0.044123 0.099309 0.261493 7 0.001329 0.001622 0.044116 0.099321 0.066092 8 0.001329 0.001622 0.044116 0.099322 0.064598 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.608219 0.832520 0.496171 0.495600 2 0.607303 0.832483 0.495959 0.496500 3 0.196695 0.055861 0.082828 0.253328 4 0.195167 0.055889 0.085006 0.251004 5 0.000003 0.055720 0.336044 0.000005 6 0.000003 0.055681 0.336121 0.000005 7 0.195503 0.055907 0.085099 0.250691 8 0.197108 0.055940 0.082774 0.252867 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.98815 1.97658 2 C 1 S 0.35283 0.41110 3 C 1 X 0.52550 0.50161 4 C 1 Y 0.54860 0.51425 5 C 1 Z 0.54861 0.51425 6 C 1 S 1.12303 0.57935 7 C 1 X 0.40380 0.55537 8 C 1 Y 0.55521 0.60397 9 C 1 Z 0.55521 0.60396 10 C 2 S 1.98815 1.97658 11 C 2 S 0.35283 0.41111 12 C 2 X 0.52553 0.50163 13 C 2 Y 0.54860 0.51424 14 C 2 Z 0.54858 0.51423 15 C 2 S 1.12298 0.57934 16 C 2 X 0.40381 0.55535 17 C 2 Y 0.55523 0.60396 18 C 2 Z 0.55523 0.60401 19 H 3 S 0.47326 0.47522 20 H 3 S 0.32645 0.43798 21 H 4 S 0.47326 0.47522 22 H 4 S 0.32644 0.43798 23 H 5 S 0.47327 0.47522 24 H 5 S 0.32642 0.43797 25 H 6 S 0.47326 0.47521 26 H 6 S 0.32643 0.43797 27 H 7 S 0.47326 0.47521 28 H 7 S 0.32642 0.43797 29 H 8 S 0.47326 0.47521 30 H 8 S 0.32641 0.43796 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 5.3473549 2 0.2451450 5.3474368 3 -0.0423449 0.3784817 0.5187471 4 -0.0423491 0.3784881 -0.0272885 0.5187197 5 -0.0423556 0.3784998 -0.0272504 -0.0272315 0.5186658 6 0.3784942 -0.0423702 -0.0017688 -0.0017688 0.0028965 7 0.3784949 -0.0423714 -0.0017704 0.0028966 -0.0017688 8 0.3785012 -0.0423756 0.0028966 -0.0017704 -0.0017688 6 7 8 6 0.5186833 7 -0.0272499 0.5186822 8 -0.0272313 -0.0272326 0.5186553 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.600941 -0.600941 6.260435 -0.260435 2 C 6.600934 -0.600934 6.260455 -0.260455 3 H 0.799702 0.200298 0.913201 0.086799 4 H 0.799696 0.200304 0.913195 0.086805 5 H 0.799687 0.200313 0.913184 0.086816 6 H 0.799685 0.200315 0.913179 0.086821 7 H 0.799681 0.200319 0.913179 0.086821 8 H 0.799674 0.200326 0.913173 0.086827 ------------------------------- 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 1.542 0.923 1 6 1.084 0.929 1 7 1.084 0.929 1 8 1.084 0.929 2 3 1.084 0.929 2 4 1.084 0.929 2 5 1.084 0.929 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.681 3.681 0.000 2 C 3.681 3.681 0.000 3 H 0.914 0.914 0.000 4 H 0.914 0.914 0.000 5 H 0.914 0.914 0.000 6 H 0.914 0.914 0.000 7 H 0.914 0.914 0.000 8 H 0.914 0.914 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) -0.000125 0.000150 0.000089 0.000214 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 26.00% --------------------------------------------- 1ST AND 2ND INTEGRAL DERIVATIVE CONTRIBUTIONS --------------------------------------------- ...... END OF 1-ELECTRON GRAD+HESS+FOCKDER ...... STEP CPU TIME = 0.26 TOTAL CPU TIME = 1.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 32.50% ---------------------------------------------- TWO ELECTRON INTEGRAL DERIVATIVE CONTRIBUTIONS ---------------------------------------------- 22920 WORDS REQUIRED, 1000000 WORDS AVAILABLE THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 266/ 91 BLOCKS. THE NUMBER OF DERIVATIVE INTEGRAL BLOCKS COMPUTED WAS 14271 STEP CPU TIME = 18.46 TOTAL CPU TIME = 19.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 26.0 SECONDS, CPU UTILIZATION IS 76.00% ...... END OF 2-ELECTRON GRAD+HESS+FOCKDER ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 19.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 26.0 SECONDS, CPU UTILIZATION IS 76.00% ------------------------------------------- COUPLED-PERTURBED CLOSED SHELL HARTREE-FOCK ------------------------------------------- THE CPHF HAS 189 INDEPENDENT ORBITAL ROTATIONS. SOLVING FOR 24 NUCLEAR RESPONSES AND 0 ELECTRIC FIELD RESPONSES -FA- WILL USE 9132 WORDS, -TA- WILL USE 24561 WORDS, -FCK- WILL USE 62809 WORDS, -WXY- AND -YA- WILL USE 78619 WORDS, THERE ARE 1000000 WORDS OF REPLICATED MEMORY AVAILABLE. TIME FOR -FA- = 0.010 TIME FOR -TA- = 0.010 TIME FOR -FCK- = 0.220 PRECONDITIONED CONJUGATE GRADIENT SOLVER CONV. TOLERANCE=5.00E-05 ITER RESPONSE ERROR IMPROVED 1 2.47405E-01 24 2 9.20951E-02 24 3 1.24428E-02 24 4 1.29671E-03 24 5 2.04188E-04 24 6 5.76029E-05 24 7 1.18067E-05 16 THE CPHF HAS CONVERGED AFTER 7 ITERATIONS. IT REQUIRED 160 FOCK-LIKE BUILDS TO FIND THE 24 SYMMETRY UNIQUE RESPONSES. TIME FOR -YA- = 1.530 ...... DONE WITH CPHF CONTRIBUTIONS ...... STEP CPU TIME = 1.78 TOTAL CPU TIME = 21.5 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 28.0 SECONDS, CPU UTILIZATION IS 76.93% --------------- ENERGY GRADIENT --------------- ATOM E'X E'Y E'Z 1 C 0.000073540 -0.000020271 -0.000022394 2 C 0.000035159 -0.000058392 -0.000022739 3 H -0.000026715 0.000016038 -0.000033554 4 H -0.000016225 0.000030503 0.000040206 5 H 0.000004710 0.000014712 0.000016105 6 H -0.000020040 0.000001710 0.000015757 7 H -0.000020019 0.000015035 0.000007055 8 H -0.000030411 0.000000665 -0.000000437 ------------------------------- CARTESIAN FORCE CONSTANT MATRIX ------------------------------- 1 2 C C X Y Z X Y Z 1 C X 0.496720-0.000007-0.000001-0.178067-0.000003 0.000000 Y-0.000007 0.639965 0.000043-0.000004-0.095306 0.000000 Z-0.000001 0.000043 0.640024 0.000000 0.000000-0.095301 2 C X-0.178067-0.000004 0.000000 0.496901-0.000001 0.000001 Y-0.000003-0.095306 0.000000-0.000001 0.640027-0.000043 Z 0.000000 0.000000-0.095301 0.000001-0.000043 0.639778 3 H X-0.015934 0.019871 0.034777-0.090330 0.043878 0.076774 Y-0.001176 0.000656 0.001554 0.044883-0.120700-0.105931 Z-0.002061 0.001553 0.002486 0.078532-0.105926-0.245469 4 H X-0.015935 0.020181-0.034598-0.090331 0.044573-0.076384 Y-0.001193 0.000685-0.001570 0.045595-0.122633 0.107056 Z 0.002049-0.001568 0.002457-0.078132 0.107048-0.243561 5 H X-0.015937-0.040053-0.000180-0.090327-0.088446-0.000391 Y 0.002369 0.003370 0.000016-0.090474-0.306094-0.001082 Z 0.000011 0.000016-0.000228-0.000400-0.001079-0.060152 6 H X-0.090277-0.088382-0.000401-0.015947-0.040065-0.000179 Y-0.090418-0.306096-0.001122 0.002367 0.003364 0.000016 Z-0.000411-0.001124-0.060164 0.000010 0.000016-0.000229 7 H X-0.090284 0.044535-0.076357-0.015948 0.020188-0.034606 Y 0.045560-0.122580 0.107031-0.001193 0.000684-0.001565 Z-0.078115 0.107034-0.243682 0.002044-0.001564 0.002453 8 H X-0.090285 0.043858 0.076759-0.015950 0.019877 0.034786 Y 0.044868-0.120695-0.105953-0.001173 0.000657 0.001548 Z 0.078527-0.105953-0.245592-0.002054 0.001547 0.002481 3 4 H H X Y Z X Y Z 3 H X 0.101075-0.049554-0.086700 0.004827-0.007824-0.011112 Y-0.049554 0.126109 0.119232-0.007922 0.009982 0.016255 Z-0.086700 0.119232 0.266587 0.011040-0.015926-0.026529 4 H X 0.004827-0.007922 0.011040 0.101079-0.050341 0.086258 Y-0.007824 0.009982-0.015926-0.050341 0.128269-0.120491 Z-0.011112 0.016255-0.026529 0.086258-0.120491 0.264438 5 H X 0.004825 0.013534-0.001224 0.004825 0.013524 0.001348 Y-0.005598-0.017241 0.000211-0.005706-0.017513-0.000379 Z-0.012387-0.031967 0.000721 0.012337 0.031796 0.001007 6 H X 0.001830 0.000246 0.000743 0.001830 0.000253-0.000740 Y-0.000767 0.000528 0.000531-0.000766 0.000538-0.000525 Z 0.000151 0.000537-0.000076-0.000158-0.000531-0.000085 7 H X 0.001831 0.000515 0.000589-0.008126-0.000534 0.000914 Y 0.000519-0.000387-0.000002-0.000533 0.001059-0.000332 Z-0.000584-0.000008 0.000839 0.000914-0.000332 0.001434 8 H X-0.008126-0.000526-0.000919 0.001831 0.000520-0.000585 Y-0.000525 0.001053 0.000329 0.000514-0.000387-0.000009 Z-0.000919 0.000329 0.001440 0.000589-0.000002 0.000839 5 6 H H X Y Z X Y Z 5 H X 0.101079 0.099884 0.000440-0.008126 0.001058 0.000005 Y 0.099884 0.334785 0.001225 0.001059 0.001628 0.000004 Z 0.000440 0.001225 0.057948 0.000004 0.000003 0.000866 6 H X-0.008126 0.001059 0.000004 0.101042 0.099828 0.000454 Y 0.001058 0.001628 0.000003 0.099828 0.334786 0.001255 Z 0.000005 0.000004 0.000866 0.000454 0.001255 0.057962 7 H X 0.001830-0.000766-0.000158 0.004824-0.005708 0.012332 Y 0.000253 0.000537-0.000531 0.013524-0.017521 0.031803 Z-0.000740-0.000525-0.000085 0.001344-0.000371 0.001003 8 H X 0.001830-0.000767 0.000151 0.004823-0.005595-0.012384 Y 0.000247 0.000528 0.000537 0.013537-0.017226-0.031959 Z 0.000742 0.000530-0.000076-0.001226 0.000213 0.000723 7 8 H H X Y Z X Y Z 7 H X 0.101049-0.050301 0.086246 0.004824-0.007929 0.011040 Y-0.050301 0.128226-0.120481-0.007829 0.009982-0.015923 Z 0.086246-0.120481 0.264522-0.011109 0.016248-0.026486 8 H X 0.004824-0.007829-0.011109 0.101053-0.049538-0.086699 Y-0.007929 0.009982 0.016248-0.049538 0.126089 0.119259 Z 0.011040-0.015923-0.026486-0.086699 0.119259 0.266670 ------------------------ ---------------- DIPOLE DERIVATIVE TENSOR (DEBYE/ANGSTROM) ------------------------ ---------------- ATOM MU-X MU-Y MU-Z C D/DX 0.039897496 -0.000089438 -0.000052208 D/DY -0.000073353 0.450098968 0.000024975 D/DZ -0.000059416 0.000024806 0.450202365 C D/DX 0.039900943 0.000087986 0.000052801 D/DY 0.000128461 0.450222694 -0.000025556 D/DZ 0.000060457 -0.000025480 0.450137881 H D/DX -0.013557442 0.169788516 0.297418207 D/DY 0.241989093 0.109631937 -0.441141735 D/DZ 0.423665077 -0.441031315 -0.410049759 H D/DX -0.013532613 0.172369222 -0.295895234 D/DY 0.245706134 0.101685008 0.445686922 D/DZ -0.421434068 0.445516523 -0.401896033 H D/DX -0.013461695 -0.342300174 -0.001605888 D/DY -0.487708997 -0.661513603 -0.004558394 D/DZ -0.002222133 -0.004498455 0.361676170 H D/DX -0.013071939 -0.342055924 -0.001461639 D/DY -0.487826697 -0.661633246 -0.004609694 D/DZ -0.002149458 -0.004668684 0.361487123 H D/DX -0.013099242 0.172465179 -0.295492756 D/DY 0.245816190 0.101804089 0.445234411 D/DZ -0.421332972 0.445300852 -0.401905654 H D/DX -0.013074859 0.169734604 0.297036717 D/DY 0.241962545 0.109741552 -0.440610952 D/DZ 0.423472542 -0.440618438 -0.409639564 -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- ATOMIC WEIGHTS (AMU) 1 C 12.00000 2 C 12.00000 3 H 1.00782 4 H 1.00782 5 H 1.00782 6 H 1.00782 7 H 1.00782 8 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: 11.63 5.49 1.47 0.01 0.00 REDUCED MASS: 1.03730 1.95729 2.07181 3.75586 3.75587 IR INTENSITY: 0.00000 0.00000 0.00000 0.00000 0.00000 1 C X 0.00000006 -0.00000090 -0.00001981 0.18242802 0.00019705 Y 0.00024296 0.00044227 0.15509363 0.00110436 0.00036400 Z -0.03595022 0.14855220 -0.00037044 -0.00019857 0.18242753 2 C X 0.00000007 -0.00000085 -0.00001680 0.18242803 0.00019692 Y -0.00024543 -0.00043823 -0.15055085 0.00109703 0.00036864 Z 0.03595096 -0.14853442 0.00037040 -0.00019982 0.18243458 3 H X 0.04089763 -0.16979574 -0.09922542 0.18242510 0.00020218 Y 0.34323951 0.08235102 -0.22751841 0.00109541 0.00036818 Z -0.14247839 -0.27014751 0.00095358 -0.00020035 0.18243721 4 H X -0.04103076 0.16832352 -0.10160551 0.18242648 0.00019471 Y -0.34220100 -0.08325518 -0.22609402 0.00109490 0.00037147 Z -0.14557140 -0.27090083 0.00096412 -0.00020020 0.18243710 5 H X 0.00013298 0.00147123 0.20078819 0.18243302 0.00019385 Y -0.00212005 -0.00109208 -0.22681774 0.00109528 0.00036973 Z 0.44968819 -0.12706061 -0.00027819 -0.00019984 0.18243409 6 H X -0.00008549 -0.00143543 -0.20090037 0.18242338 0.00020012 Y 0.00215328 0.00108480 0.23134854 0.00110628 0.00036290 Z -0.44859077 0.12701528 0.00042497 -0.00019855 0.18242824 7 H X 0.04092423 -0.16835800 0.10163158 0.18242992 0.00019978 Y 0.34132470 0.08329895 0.23052354 0.00110640 0.00036040 Z 0.14499314 0.27087135 -0.00105450 -0.00019804 0.18242428 8 H X -0.04083895 0.16979239 0.09920810 0.18243130 0.00019125 Y -0.34236475 -0.08242060 0.23224086 0.00110589 0.00036525 Z 0.14195156 0.27014011 -0.00106297 -0.00019819 0.18242419 TRANS. SAYVETZ X 0.00000123 -0.00002307 -0.00054361 5.48140679 0.00591885 Y 0.00000239 0.00001517 0.06830319 0.03307247 0.01100683 Z 0.00000123 0.00013047 -0.00005388 -0.00598516 5.48149558 TOTAL 0.00000295 0.00013336 0.06830538 5.48150983 5.48150983 ROT. SAYVETZ X -4.57750163 -1.10770000 0.01050297 -0.00000338 0.00002724 Y 2.24278055 -9.26795140 0.02311149 -0.00003904 0.00021975 Z 0.01523142 0.02746700 9.53481447 0.00022878 -0.00014452 TOTAL 5.09743247 9.33395291 9.53484826 0.00023211 0.00026442 6 7 8 9 10 FREQUENCY: 0.02 313.02 921.37 921.46 1004.27 REDUCED MASS: 3.75540 1.00783 1.05722 1.05721 4.04739 IR INTENSITY: 0.00000 0.00000 0.16005 0.15991 0.00000 1 C X -0.00110086 0.00000001 -0.00001701 0.00002713 0.18483405 Y 0.18050926 -0.00002958 -0.00003397 0.04610005 -0.00000742 Z -0.00036093 0.00005226 -0.04606232 -0.00005823 -0.00000411 2 C X -0.00110103 -0.00000001 0.00001699 -0.00002912 -0.18481644 Y 0.18431813 0.00002950 -0.00005825 0.04609024 -0.00000599 Z -0.00036938 -0.00004970 -0.04613596 -0.00003402 -0.00000412 3 H X 0.00013566 -0.00001481 0.42996899 -0.24511331 -0.17247731 Y 0.18527688 0.35266430 -0.02734975 -0.19921243 0.00286318 Z -0.00037615 -0.20161023 0.16677471 0.02769625 0.00498983 4 H X 0.00016443 0.00004516 -0.42722901 -0.24979619 -0.17254930 Y 0.18525990 -0.35074121 0.02804559 -0.19864513 0.00291204 Z -0.00037644 -0.20478382 0.16735576 -0.02764120 -0.00493475 5 H X -0.00360335 -0.00003043 -0.00271186 0.49487883 -0.17260306 Y 0.18526839 -0.00174913 -0.00012317 -0.15106815 -0.00571127 Z -0.00036154 0.40608008 0.21492834 0.00047073 -0.00000720 6 H X 0.00140276 0.00003041 -0.00271259 0.49485305 0.17239515 Y 0.17955875 -0.00189461 -0.00014720 -0.15092816 0.00577265 Z -0.00037061 0.40724825 0.21487887 0.00053206 0.00004431 7 H X -0.00236733 -0.00007600 -0.42716064 -0.24975570 0.17247644 Y 0.17956858 -0.35176049 0.02798726 -0.19865377 -0.00285956 Z -0.00035278 -0.20505396 0.16718840 -0.02766038 0.00498647 8 H X -0.00233802 0.00004560 0.42984532 -0.24504301 0.17254839 Y 0.17954792 0.35348215 -0.02731476 -0.19918912 -0.00281942 Z -0.00035274 -0.20191592 0.16666685 0.02770097 -0.00498267 TRANS. SAYVETZ X -0.03308020 0.00000000 0.00000000 0.00000000 0.00000007 Y 5.48097343 0.00000011 0.00000000 -0.00000275 -0.00000211 Z -0.01097109 -0.00000516 0.00000385 0.00000003 -0.00000197 TOTAL 5.48108424 0.00000516 0.00000385 0.00000275 0.00000288 ROT. SAYVETZ X -0.00012586 0.00609583 0.00047651 0.00027146 -0.00000015 Y -0.00026355 -0.00342665 -0.00034244 0.00040110 -0.00000002 Z -0.11882282 -0.00199826 0.00040037 0.00103564 0.00001069 TOTAL 0.11882318 0.00727283 0.00071037 0.00114329 0.00001069 11 12 13 14 15 FREQUENCY: 1351.46 1351.52 1571.31 1579.70 1676.93 REDUCED MASS: 1.45006 1.44997 1.17156 1.20073 1.02101 IR INTENSITY: 0.00000 0.00000 0.00001 0.15424 0.00062 1 C X -0.00000082 -0.00000354 -0.08045055 -0.08479658 0.00001817 Y 0.00004692 -0.11777934 0.00000778 -0.00000155 -0.00293364 Z -0.11778046 -0.00004324 0.00000912 0.00000644 0.02275125 2 C X -0.00000075 -0.00000025 0.07900460 -0.08617036 0.00002002 Y -0.00004324 0.11776676 0.00002301 -0.00002572 -0.00106060 Z 0.11778166 0.00004691 0.00000910 -0.00000691 -0.02543943 3 H X -0.36302668 -0.20767124 -0.34101043 0.34202688 -0.24850584 Y 0.06843688 -0.16858858 -0.07284632 0.07312164 -0.26154708 Z -0.08814117 0.06830726 -0.12713318 0.12750140 0.03659137 4 H X 0.36136413 -0.21071905 -0.34105504 0.34212514 0.24901036 Y -0.06903663 -0.16743020 -0.07408083 0.07439030 0.26661449 Z -0.08936379 -0.06908379 0.12646025 -0.12682493 0.04324146 5 H X 0.00167176 0.41844681 -0.34116068 0.34229427 -0.00074360 Y 0.00072548 -0.04910605 0.14661904 -0.14711739 -0.00309749 Z -0.20779393 0.00060744 0.00056442 -0.00053946 0.49731063 6 H X -0.00175699 -0.41840865 0.34681593 0.33636690 0.01860115 Y -0.00073452 0.04900338 -0.14893702 -0.14446171 -0.00629355 Z 0.20780894 -0.00065596 -0.00076046 -0.00076334 -0.46991639 7 H X -0.36156413 0.21064434 0.34679130 0.33638191 -0.24774885 Y 0.06901957 0.16753635 0.07496805 0.07269418 -0.22365234 Z 0.08930585 0.06914863 -0.12871139 -0.12485865 -0.01893333 8 H X 0.36333071 0.20775289 0.34683554 0.33647753 0.22893211 Y -0.06845455 0.16873610 0.07391072 0.07169783 0.27553468 Z 0.08816987 -0.06836724 0.12936370 0.12549059 -0.05628600 TRANS. SAYVETZ X 0.00000000 0.00000000 -0.00000003 -0.00000154 0.00000000 Y 0.00000000 0.00000116 0.00000023 0.00000007 0.00000003 Z 0.00000002 0.00000000 0.00000021 0.00000004 0.00000002 TOTAL 0.00000002 0.00000116 0.00000031 0.00000155 0.00000004 ROT. SAYVETZ X -0.00007722 0.00000023 0.00000001 0.00000000 -0.00008234 Y 0.00049307 0.00000042 -0.00000006 0.00023176 0.00003659 Z -0.00000022 -0.00008344 0.00022395 -0.00040476 -0.00001351 TOTAL 0.00049908 0.00008344 0.00022395 0.00046642 0.00009112 16 17 18 19 20 FREQUENCY: 1677.01 1677.90 1678.00 3196.42 3200.60 REDUCED MASS: 1.02149 1.06328 1.06278 1.03228 1.03395 IR INTENSITY: 0.00348 0.25059 0.24778 1.26365 0.00002 1 C X -0.00001951 -0.00001462 0.00000014 -0.03294610 0.03376790 Y -0.02927694 -0.00269818 -0.04567122 -0.00006477 0.00002475 Z 0.00117980 -0.04940559 0.00068941 -0.00004135 0.00002656 2 C X -0.00004385 0.00001278 0.00004786 -0.03270335 -0.03403534 Y 0.01864981 -0.00075617 -0.05110572 0.00009302 0.00007680 Z 0.00319839 -0.04791390 0.00241447 0.00004067 0.00002590 3 H X 0.14575723 -0.18053353 -0.10885112 0.13002641 0.13225675 Y -0.27488360 -0.25773450 0.40238280 -0.18793205 -0.18889600 Z 0.22195076 0.03700875 -0.29420988 -0.32888546 -0.33056923 4 H X 0.11030827 0.18296258 -0.14011475 0.12983454 0.13213554 Y -0.31622940 0.25808981 0.36188589 -0.19059953 -0.19168783 Z -0.23112083 0.03996312 0.29195484 0.32671617 0.32856842 5 H X -0.25552006 -0.00259407 0.24837102 0.12953326 0.13186787 Y 0.09652225 -0.00228216 -0.12515926 0.37742832 0.37967325 Z -0.04039234 0.48518987 -0.03619394 0.00168808 0.00169296 6 H X 0.30343122 0.02006466 0.18575611 0.13093525 -0.13108918 Y -0.12119839 -0.01129792 -0.10088078 0.38162302 -0.37755039 Z -0.00518080 0.51466739 -0.00117296 0.00171268 -0.00169917 7 H X -0.15111458 0.18656858 -0.09098509 0.13077079 -0.13105642 Y 0.36741803 0.30066853 0.30559441 -0.19204355 0.19017461 Z 0.28551071 0.06311966 0.23683119 0.32920505 -0.32603116 8 H X -0.15210767 -0.20644636 -0.09474773 0.13057472 -0.13093019 Y 0.37490679 -0.24631342 0.30848390 -0.18881212 0.18707815 Z -0.28289796 0.01881864 -0.23416668 -0.33042828 0.32741436 TRANS. SAYVETZ X 0.00000000 0.00000000 0.00000000 -0.00000185 -0.00000002 Y 0.00000030 0.00000003 0.00000044 0.00000039 0.00000091 Z -0.00000004 0.00000089 -0.00000003 0.00000009 0.00000085 TOTAL 0.00000031 0.00000090 0.00000044 0.00000189 0.00000124 ROT. SAYVETZ X 0.00000933 -0.00006120 0.00004934 -0.00000003 0.00000007 Y -0.00001515 0.00029952 -0.00001079 0.00000297 -0.00000013 Z -0.00004630 -0.00001114 -0.00030385 -0.00000457 0.00000188 TOTAL 0.00004960 0.00030592 0.00030802 0.00000545 0.00000189 21 22 23 24 FREQUENCY: 3241.05 3241.16 3267.91 3268.01 REDUCED MASS: 1.10111 1.10113 1.10190 1.10191 IR INTENSITY: 0.00007 0.00001 1.66414 1.66350 1 C X -0.00002139 0.00002898 0.00001388 0.00002060 Y -0.00033014 -0.06219916 0.00031785 -0.06220186 Z 0.06173051 -0.00007657 -0.06267110 -0.00057887 2 C X -0.00002101 0.00005370 -0.00001311 -0.00003319 Y 0.00007887 0.06196409 0.00057866 -0.06243773 Z -0.06242253 0.00033131 -0.06195884 -0.00031663 3 H X -0.16550640 0.09462142 -0.16735374 -0.09760416 Y 0.23034426 -0.11311212 0.22522651 0.11440020 Z 0.38425091 -0.23034614 0.37703109 0.22963563 4 H X 0.16504276 0.09430798 0.16838197 -0.09737351 Y -0.23327918 -0.11478450 -0.22987478 0.11619408 Z 0.38106687 0.22864290 0.37742682 -0.22812836 5 H X 0.00071389 -0.18956864 -0.00087140 0.19537303 Y 0.00198470 -0.51326072 -0.00224762 0.51283773 Z -0.01869803 -0.00225272 -0.01675040 0.00225671 6 H X 0.00026495 0.18989131 -0.00018879 0.19437312 Y 0.00060370 0.51429935 -0.00038522 0.51037002 Z 0.01850832 0.00239529 -0.01694113 0.00223601 7 H X -0.16329511 -0.09566736 0.16965333 -0.09651187 Y 0.23082406 0.11660739 -0.23176403 0.11504590 Z -0.37742006 -0.23190577 0.38057581 -0.22621843 8 H X 0.16328475 -0.09456918 -0.16963059 -0.09810663 Y -0.22748579 0.11305004 0.22837058 0.11521521 Z -0.37946828 0.23043330 0.38260529 0.23088091 TRANS. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00000000 Y 0.00000000 0.00000054 0.00000000 0.00000082 Z -0.00000001 0.00000000 0.00000011 0.00000000 TOTAL 0.00000001 0.00000054 0.00000011 0.00000082 ROT. SAYVETZ X 0.00007237 0.00000036 0.00011568 -0.00006721 Y 0.00001485 -0.00000030 0.00013764 0.00002461 Z -0.00000038 -0.00004378 -0.00002333 -0.00005669 TOTAL 0.00007388 0.00004378 0.00018130 0.00009131 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) 22.18067 90.92553 90.92780 THE ROTATIONAL SYMMETRY NUMBER IS 1.0 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 81.29098 19.83038 19.82989 THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) 0.080053 HARTREE/MOLECULE 17569.541599 CM**-1/MOLECULE 50.233891 KCAL/MOL 210.178598 KJ/MOL Q LN Q ELEC. 1.00000E+00 0.000000 TRANS. 6.47373E+06 15.683262 ROT. 4.84752E+03 8.486223 VIB. 1.33123E+00 0.286104 TOT. 4.17761E+10 24.455590 E H G CV CP S KJ/MOL KJ/MOL KJ/MOL J/MOL-K J/MOL-K J/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 3.718 6.197 -38.878 12.472 20.786 151.183 ROT. 3.718 3.718 -21.037 12.472 12.472 83.030 VIB. 211.687 211.687 209.469 14.593 14.593 7.439 TOTAL 219.124 221.603 149.555 39.537 47.851 241.651 E(T)-E(0) = H(T)-H(0) = 1508.579 E H G CV CP S KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 0.889 1.481 -9.292 2.981 4.968 36.134 ROT. 0.889 0.889 -5.028 2.981 2.981 19.845 VIB. 50.594 50.594 50.064 3.488 3.488 1.778 TOTAL 52.372 52.964 35.744 9.449 11.437 57.756 E(T)-E(0) = H(T)-H(0) = 360.559 ......END OF NORMAL COORDINATE ANALYSIS...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 21.6 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 28.0 SECONDS, CPU UTILIZATION IS 77.07% 440000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Fri Aug 15 09:46:23 2008 DDI: 262808 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 21.364000 + 0.248000 = 21.612000 ---------------------------------------- ddikick.x: exited gracefully.