Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: C:\WinGAMESS/gamess.06.exe Sm(H2O)_rohf_sbkjc_mult6 ****************************************************** * GAMESS VERSION = 22 FEB 2006 (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) * ******************* WINDOWS 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, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, TAKESHI NAGATA, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, JIE SONG, 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, KIYOSHI YAGI UNIVERSITY OF SOUTHERN DENMARK: 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, 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 EXECUTION OF GAMESS BEGUN Wed May 3 01:37:34 2006 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL SCFTYP=ROHF RUNTYP=OPTIMIZE COORD=CART INPUT CARD> MAXIT=200 EXETYP=RUN ICHARG=3 MULT=6 PP=SBKJC $END INPUT CARD> $SYSTEM TIMLIM=600 MEMORY=10000000 $END INPUT CARD> $STATPT NSTEP=200 OPTTOL=0.0001 $END INPUT CARD> $BASIS GBASIS=SBKJC $END INPUT CARD> $SCF DIRSCF=.T. FDIFF=.F. DAMP=.T. $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $DATA INPUT CARD>Sm(3+)-H2O complex INPUT CARD>C1 INPUT CARD>Sm 62.0 0.268561 0.020017 -0.030130 INPUT CARD>O 8.0 -2.203628 -0.148978 0.301125 INPUT CARD>H 1.0 -2.624820 0.465093 -0.362467 INPUT CARD>H 1.0 -2.459741 -1.086476 0.077331 INPUT CARD> $END ..... DONE SETTING UP THE RUN ..... 10000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=SBKJC IGAUSS= 0 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- Sm(3+)-H2O complex THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 1.769 IYY= 103.894 IZZ= 104.774 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z SM 62.0 -0.5072792903 0.0000006196 0.0013113184 O 8.0 4.2155724283 -0.0000253875 -0.1163782922 H 1.0 4.7816788515 1.5318938659 0.8245708985 H 1.0 4.7815052413 -1.5315843489 0.8247682315 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ SM O H H 1 SM 0.0000000 2.5000015 * 2.9462169 * 2.9461002 * 2 O 2.5000015 * 0.0000000 0.9974168 * 0.9972864 * 3 H 2.9462169 * 0.9974168 * 0.0000000 1.6211230 * 4 H 2.9461002 * 0.9972864 * 1.6211230 * 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) SM 1 L 1 12.6100000 -0.014999600000 -0.031579400944 1 L 2 3.2780000 0.718778800020 0.509098815215 1 L 3 2.2380000 -1.678150000046 -1.464062443754 2 L 4 0.8661000 1.000000000000 1.000000000000 3 L 5 0.3374000 1.000000000000 1.000000000000 4 L 6 0.0773200 1.000000000000 1.000000000000 5 D 7 0.7851000 0.379417690646 5 D 8 0.3622000 0.676914983311 6 D 9 0.1573000 1.000000000000 7 F 10 83.7600000 0.012467499970 7 F 11 30.5400000 0.087561599790 7 F 12 13.1600000 0.240539399422 7 F 13 5.7300000 0.420513498990 7 F 14 2.5850000 0.473468698863 8 F 15 1.1340000 0.747380677845 8 F 16 0.4445000 0.346313389734 O 9 L 17 8.5190000 -0.190916380557 0.136122017317 9 L 18 2.0730000 0.108716454491 0.432456693338 9 L 19 0.6471000 0.975181086171 0.594759351217 10 L 20 0.2000000 1.000000000000 1.000000000000 H 11 S 21 13.0077340 0.033494604338 11 S 22 1.9620794 0.234726953484 11 S 23 0.4445290 0.813757326146 12 S 24 0.1219492 1.000000000000 H 13 S 25 13.0077340 0.033494604338 13 S 26 1.9620794 0.234726953484 13 S 27 0.4445290 0.813757326146 14 S 28 0.1219492 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 14 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 60 NUMBER OF ELECTRONS = 69 CHARGE OF MOLECULE = 3 SPIN MULTIPLICITY = 6 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 37 NUMBER OF OCCUPIED ORBITALS (BETA ) = 32 TOTAL NUMBER OF ATOMS = 4 THE NUCLEAR REPULSION ENERGY IS 136.0768331395 NOTE THIS RUN IS USING CORE POTENTIALS, AND THE NUMBER OF ELECTRONS, OCCUPIED ORBITALS, AND NUCLEAR REPULSION ENERGY WILL BE ADJUSTED BELOW AFTER REMOVAL OF THE CORE CHARGES. $CONTRL OPTIONS --------------- SCFTYP=ROHF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE MULT = 6 ICHARG= 3 NZVAR = 0 COORD =CART PP =SBKJC RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 200 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= 10000000 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= 10000000 WORDS. TIMLIM= 600.00 MINUTES, OR 0.42 DAYS. PARALL= F BALTYP= NXTVAL KDIAG= 0 COREFL= F -------------- ECP POTENTIALS -------------- PARAMETERS FOR "SBKJC-62" ON ATOM 1 WITH ZCORE 46 AND LMAX 3 ARE FOR L= 3 COEFF N ZETA 1 -15.65862 1 11.75812 2 -6.05376 1 2.32808 FOR L= 0 COEFF N ZETA 1 -206.06727 2 2.37777 2 270.34260 2 2.52472 3 11.44490 0 10.26439 FOR L= 1 COEFF N ZETA 1 10.69510 0 10.00542 2 121.87723 2 2.20124 3 -72.78839 2 1.96809 FOR L= 2 COEFF N ZETA 1 29.52394 2 2.06720 2 9.03718 0 6.71289 PARAMETERS FOR "SBKJC- 8" ON ATOM 2 WITH ZCORE 2 AND LMAX 1 ARE FOR L= 1 COEFF N ZETA 1 -0.92550 1 16.11718 FOR L= 0 COEFF N ZETA 1 1.96069 0 5.05348 2 29.13442 2 15.95333 THE ECP RUN REMOVES 48 CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS. NUMBER OF ELECTRONS KEPT IN THE CALCULATION IS = 21 NUMBER OF OCCUPIED ORBITALS (ALPHA) KEPT IS = 13 NUMBER OF OCCUPIED ORBITALS (BETA ) KEPT IS = 8 THE ADJUSTED NUCLEAR REPULSION ENERGY= 32.7615221347 ECP ANGULAR INTS......... 0.03 SECONDS ---------------- 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 DAMPING IN EFFECT SOSCF IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 60 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 = 60 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.05 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 74.60% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS DIAGONAL GUESS HESSIAN IN CARTESIAN COORDS IS H(I,I)= 0.3333 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =QA UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 200 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 5 STPT = F STSTEP = 1.000E-02 PROJCT= T BEGINNING GEOMETRY SEARCH POINT NSERCH= 0 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ SM 62.0 -0.2684406594 0.0000003279 0.0006939199 O 8.0 2.2307850216 -0.0000134345 -0.0615847445 H 1.0 2.5303556614 0.8106433821 0.4363441599 H 1.0 2.5302637908 -0.8104795927 0.4364485840 ******************** 1 ELECTRON INTEGRALS ******************** TIME TO DO ORDINARY INTEGRALS= 0.00 TIME TO DO ECP INTEGRALS= 0.02 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 73.81% ------------- 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 38515 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S). 13 ORBITALS ARE OCCUPIED ( 4 CORE ORBITALS). 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 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S). 8 ORBITALS ARE OCCUPIED ( 4 CORE ORBITALS). 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 ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 87.04% ---------------------- 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 = 0.09 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 92.16% --------------------------- ROHF SCF CALCULATION --------------------------- NUCLEAR ENERGY = 32.7615221347 MAXIT =200 NPUNCH= 2 MULT= 6 EXTRAP=T DAMP=T SHIFT=F RSTRCT=F DIIS=F SOSCF=T DENSITY MATRIX CONV= 2.00E-05 ROHF CANONICALIZATION PARAMETERS C-C O-O V-V ALPHA -0.5000 0.5000 1.5000 BETA 1.5000 0.5000 -0.5000 SOSCF WILL OPTIMIZE 651 ORBITAL ROTATION ANGLES. SOGTOL= 2.000E+00 MEMORY REQUIRED FOR UHF/ROHF STEP= 91241 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F SCHWARZ INEQUALITY OVERHEAD: 1830 INTEGRALS, T= 0.06 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED 1 0 -93.8907315727 -93.8907315727 1.322470023 0.000000000 0.000000000 1.000000000 965664 4 ---------------START SECOND ORDER SCF--------------- 2 1 -95.1448614718 -1.2541298991 0.214669495 0.146619524 0.000000000 0.000000000 965664 4 3 2 -95.1753708511 -0.0305093793 0.282178469 0.081290523 0.000000000 1.000000000 965664 4 4 3 -95.1589972250 0.0163736261 0.237851524 0.096193763 0.000000000 1.000000000 965664 4 5 4 -95.2238333383 -0.0648361132 0.134941274 0.043093693 0.000000000 1.000000000 965664 4 6 5 -95.2200315443 0.0038017939 0.151650591 0.050808960 0.000000000 1.000000000 965664 4 7 6 -95.2389380554 -0.0189065111 0.129314218 0.030478773 0.000000000 1.000000000 965664 4 8 7 -95.2280974263 0.0108406291 0.126292344 0.055949504 0.000000000 1.000000000 965664 4 9 8 -95.2438118180 -0.0157143917 0.103325676 0.025045438 0.000000000 1.000000000 965664 4 10 9 -95.2400788755 0.0037329426 0.058997967 0.041319683 0.000000000 1.000000000 965664 4 11 10 -95.2466103108 -0.0065314353 0.036826776 0.006283692 0.000000000 1.000000000 965664 4 12 11 -95.2454664035 0.0011439072 0.019976663 0.015262185 0.000000000 1.000000000 965664 4 13 12 -95.2469406845 -0.0014742810 0.014148426 0.002568516 0.000000000 1.000000000 965664 4 14 13 -95.2467155975 0.0002250870 0.007781094 0.006084812 0.000000000 1.000000000 965664 4 15 14 -95.2469909630 -0.0002753655 0.006999404 0.001309296 0.000000000 1.000000000 965664 4 16 15 -95.2469618224 0.0000291407 0.004944644 0.002793669 0.000000000 1.000000000 965664 4 17 16 -95.2470059003 -0.0000440779 0.003311768 0.000704178 0.000000000 1.000000000 965664 4 18 17 -95.2470030745 0.0000028258 0.001960209 0.001278047 0.000000000 1.000000000 965664 4 19 18 -95.2470131497 -0.0000100753 0.005309000 0.000820117 0.000000000 1.000000000 965664 4 20 19 -95.2470015116 0.0000116381 0.002497009 0.001650713 0.000000000 1.000000000 965664 4 21 20 -95.2470232220 -0.0000217104 0.005997207 0.000715988 0.000000000 1.000000000 965664 4 22 21 -95.2470150655 0.0000081565 0.004535729 0.001454445 0.000000000 1.000000000 965664 4 23 22 -95.2470376472 -0.0000225817 0.009321784 0.000573174 0.000000000 1.000000000 965664 4 24 23 -95.2470379604 -0.0000003133 0.007362639 0.001317784 0.000000000 1.000000000 965664 4 25 24 -95.2470537545 -0.0000157940 0.012923521 0.000411505 0.000000000 1.000000000 965664 4 26 25 -95.2470497687 0.0000039858 0.007415037 0.001380131 0.000000000 1.000000000 965664 4 27 26 -95.2470601420 -0.0000103734 0.002957199 0.000558631 0.000000000 1.000000000 965664 4 28 27 -95.2470545305 0.0000056115 0.003019689 0.001550558 0.000000000 1.000000000 965664 4 29 28 -95.2470621133 -0.0000075827 0.001888406 0.000207890 0.000000000 1.000000000 965664 4 30 29 -95.2470613741 0.0000007391 0.001217126 0.000480525 0.000000000 1.000000000 965664 4 31 30 -95.2470625248 -0.0000011507 0.000380640 0.000094579 0.000000000 1.000000000 965664 4 32 31 -95.2470626252 -0.0000001003 0.000789536 0.000105831 0.000000000 1.000000000 965664 4 33 32 -95.2470629176 -0.0000002924 0.010103651 0.000114345 0.000000000 1.000000000 965664 4 34 33 -95.2470658655 -0.0000029479 0.029045500 0.000375165 0.000000000 1.000000000 965664 4 35 34 -95.2470690183 -0.0000031528 0.034158118 0.000647857 0.000000000 1.000000000 965664 4 36 35 -95.2470740932 -0.0000050749 0.003519816 0.000789619 0.000000000 1.000000000 965664 4 37 36 -95.2470785476 -0.0000044544 0.005252926 0.000458835 0.000000000 1.000000000 965664 4 38 37 -95.2470801447 -0.0000015971 0.012005746 0.000410672 0.000000000 1.000000000 965664 4 39 38 -95.2470815226 -0.0000013778 0.008209408 0.000490757 0.000000000 1.000000000 965664 4 40 39 -95.2470812972 0.0000002254 0.005062577 0.000427061 0.000000000 1.000000000 965664 4 41 40 -95.2470829568 -0.0000016596 0.003087457 0.000238267 0.000000000 1.000000000 965664 4 42 41 -95.2470834392 -0.0000004824 0.004222794 0.000223991 0.000000000 1.000000000 965664 4 43 42 -95.2470844956 -0.0000010564 0.028846379 0.000161412 0.000000000 1.000000000 965664 4 44 43 -95.2470898683 -0.0000053726 0.055207594 0.000486323 0.000000000 1.000000000 965664 4 45 44 -95.2471017690 -0.0000119007 0.152963518 0.001099974 0.000000000 1.000000000 965664 4 46 45 -95.2471248288 -0.0000230598 0.118621184 0.003114783 0.000000000 1.000000000 965664 4 47 46 -95.2471833454 -0.0000585166 0.217125115 0.004182648 0.000000000 1.000000000 965664 4 48 47 -95.2472887956 -0.0001054502 0.236574071 0.003335481 0.000000000 1.000000000 965664 4 49 48 -95.2472219494 0.0000668462 0.267236983 0.007602414 0.000000000 1.000000000 965664 4 50 49 -95.2469901250 0.0002318244 0.192761513 0.017217307 0.000000000 1.000000000 965664 4 51 50 -95.2471980555 -0.0002079305 0.104454889 0.013145148 0.000000000 1.000000000 965664 4 52 51 -95.2473538252 -0.0001557697 0.049378555 0.004523341 0.000000000 1.000000000 965664 4 53 52 -95.2473474939 0.0000063313 0.005906971 0.002635760 0.000000000 1.000000000 965664 4 54 53 -95.2473921110 -0.0000446171 0.005752040 0.001865410 0.000000000 1.000000000 965664 4 55 54 -95.2473892256 0.0000028853 0.008453352 0.001218108 0.000000000 1.000000000 965664 4 56 55 -95.2473994811 -0.0000102555 0.024993882 0.001156630 0.000000000 1.000000000 965664 4 57 56 -95.2473965929 0.0000028883 0.008466505 0.001970594 0.000000000 1.000000000 965664 4 58 57 -95.2474048284 -0.0000082355 0.001323306 0.000707555 0.000000000 1.000000000 965664 4 59 58 -95.2474043878 0.0000004406 0.003421404 0.000319668 0.000000000 1.000000000 965664 4 60 59 -95.2474058325 -0.0000014447 0.006493137 0.000271283 0.000000000 1.000000000 965664 4 61 60 -95.2474062328 -0.0000004003 0.007198726 0.000498484 0.000000000 1.000000000 965664 4 62 61 -95.2474069989 -0.0000007661 0.023055588 0.000395549 0.000000000 1.000000000 965664 4 63 62 -95.2474074072 -0.0000004083 0.001372991 0.000321830 0.000000000 1.000000000 965664 4 64 63 -95.2474078684 -0.0000004612 0.002407147 0.000121256 0.000000000 1.000000000 965664 4 65 64 -95.2474078724 -0.0000000039 0.000356220 0.000085136 0.000000000 1.000000000 965664 4 66 65 -95.2474079336 -0.0000000612 0.001192112 0.000051644 0.000000000 1.000000000 965664 4 67 66 -95.2474079405 -0.0000000070 0.000174692 0.000022021 0.000000000 1.000000000 965664 4 68 67 -95.2474079477 -0.0000000072 0.000270414 0.000012651 0.000000000 1.000000000 965664 4 69 68 -95.2474079509 -0.0000000032 0.000266055 0.000028228 0.000000000 1.000000000 965664 4 70 69 -95.2474079562 -0.0000000052 0.000937806 0.000021226 0.000000000 1.000000000 965664 4 71 70 -95.2474079596 -0.0000000034 0.000062879 0.000012970 0.000000000 1.000000000 965664 4 72 71 -95.2474079602 -0.0000000006 0.000189809 0.000013592 0.000000000 1.000000000 965664 4 73 72 -95.2474079608 -0.0000000006 0.000073092 0.000004364 0.000000000 1.000000000 965664 4 74 73 -95.2474079610 -0.0000000002 0.000048847 0.000005477 0.000000000 1.000000000 965664 4 75 74 -95.2474079611 -0.0000000001 0.000028185 0.000002431 0.000000000 1.000000000 965664 4 76 75 -95.2474079611 -0.0000000001 0.000019564 0.000001234 0.000000000 1.000000000 965664 4 ----------------- DENSITY CONVERGED ----------------- FINAL ROHF ENERGY IS -95.2474079611 AFTER 76 ITERATIONS -------------------- SPIN SZ = 2.500 S-SQUARED = 8.750 -------------------- ------------ EIGENVECTORS ------------ 1 2 3 4 5 -2.7968 -1.9956 -1.9033 -1.8681 -1.8616 A A A A A 1 SM 1 S 0.724305 -0.023129 0.015306 -0.000006 0.002161 2 SM 1 X -0.000663 0.083772 0.238099 -0.000202 0.124144 3 SM 1 Y 0.000001 -0.000004 -0.000003 0.279026 0.000461 4 SM 1 Z 0.000457 -0.011128 -0.129258 -0.000411 0.247499 5 SM 1 S 0.587387 0.008836 0.013685 -0.000013 0.006767 6 SM 1 X 0.000036 0.184169 0.533273 -0.000447 0.274624 7 SM 1 Y 0.000002 -0.000009 -0.000007 0.615580 0.001015 8 SM 1 Z 0.000565 -0.025371 -0.288009 -0.000907 0.545277 9 SM 1 S 1.128731 -0.099438 0.021716 0.000009 -0.008209 10 SM 1 X -0.004686 0.204571 0.549090 -0.000477 0.294201 11 SM 1 Y 0.000002 -0.000009 -0.000007 0.664620 0.001100 12 SM 1 Z 0.002296 -0.025087 -0.301041 -0.000981 0.591319 13 SM 1 S -0.029060 0.016114 -0.000894 -0.000006 0.004198 14 SM 1 X -0.000948 0.020984 0.012926 -0.000016 0.010244 15 SM 1 Y 0.000000 -0.000002 0.000000 0.023782 0.000040 16 SM 1 Z 0.000298 0.002546 -0.010424 -0.000034 0.020943 17 SM 1 XX -0.102002 0.029241 -0.014350 0.000004 -0.002746 18 SM 1 YY -0.111593 0.018217 -0.000256 -0.000004 0.003542 19 SM 1 ZZ -0.110865 0.017922 -0.001753 -0.000009 0.005593 20 SM 1 XY -0.000002 0.000000 0.000001 -0.002634 -0.000004 21 SM 1 XZ -0.007005 0.000083 0.003144 0.000003 -0.001824 22 SM 1 YZ -0.000004 0.000000 -0.000001 0.001428 0.000003 23 SM 1 XX 0.016958 0.015384 -0.008322 0.000006 -0.003648 24 SM 1 YY 0.021141 -0.008854 0.001240 0.000002 -0.001532 25 SM 1 ZZ 0.020714 -0.009147 0.000339 0.000000 -0.000218 26 SM 1 XY 0.000001 -0.000002 0.000001 -0.000414 0.000000 27 SM 1 XZ 0.002791 0.004740 0.000413 0.000001 -0.000437 28 SM 1 YZ 0.000001 0.000000 0.000000 0.001169 0.000002 29 SM 1 XXX -0.000498 0.004547 0.006582 -0.000005 0.008846 30 SM 1 YYY 0.000000 0.000003 -0.000005 0.000140 0.000042 31 SM 1 ZZZ -0.000053 0.001935 0.005653 -0.000037 0.004466 32 SM 1 XXY 0.000000 0.000000 0.000002 0.011676 0.000021 33 SM 1 XXZ 0.000072 -0.003072 -0.013175 -0.000010 0.005043 34 SM 1 YYX 0.000238 -0.002906 -0.003930 0.000021 -0.002242 35 SM 1 YYZ 0.000026 0.000303 0.002806 0.000051 -0.005071 36 SM 1 ZZX 0.000179 -0.002279 -0.000006 -0.000018 -0.006747 37 SM 1 ZZY 0.000000 -0.000004 0.000004 -0.005224 -0.000065 38 SM 1 XYZ 0.000000 -0.000002 0.000007 -0.010438 -0.000055 39 SM 1 XXX -0.001946 -0.010368 -0.031199 0.000021 -0.010612 40 SM 1 YYY 0.000000 0.000003 -0.000003 -0.038019 -0.000032 41 SM 1 ZZZ -0.000318 0.002575 0.022039 0.000030 -0.031129 42 SM 1 XXY 0.000000 -0.000001 0.000000 -0.010689 -0.000019 43 SM 1 XXZ 0.000242 -0.000846 -0.000277 0.000018 -0.012539 44 SM 1 YYX 0.000246 -0.012610 -0.017760 0.000027 -0.009099 45 SM 1 YYZ -0.000076 0.000933 0.010434 0.000063 -0.018919 46 SM 1 ZZX -0.000014 -0.012106 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3 SM 1 Y -0.008576 -0.000002 -0.000001 0.005598 -0.000003 4 SM 1 Z 0.000002 -0.006545 -0.008491 0.000012 0.003955 5 SM 1 S 0.000003 -0.020268 -0.008705 0.000025 -0.001448 6 SM 1 X -0.000014 0.088358 -0.075942 0.000026 -0.022703 7 SM 1 Y -0.020133 -0.000005 -0.000002 0.020947 -0.000010 8 SM 1 Z 0.000004 -0.016865 -0.020317 0.000046 0.013897 9 SM 1 S -0.000039 0.272357 -0.213874 -0.000006 -0.000477 10 SM 1 X -0.000011 0.047701 -0.056238 0.000008 0.001837 11 SM 1 Y -0.021703 -0.000004 -0.000002 -0.002406 -0.000004 12 SM 1 Z 0.000003 -0.010400 -0.020817 -0.000007 0.000341 13 SM 1 S 0.000010 0.026007 0.068579 -0.000016 0.002548 14 SM 1 X 0.000002 -0.011221 0.032255 -0.000016 0.003860 15 SM 1 Y 0.021986 0.000003 0.000004 -0.002903 0.000002 16 SM 1 Z -0.000005 0.011127 0.025445 -0.000007 -0.002178 17 SM 1 XX 0.000018 -0.152368 0.119933 -0.000018 0.002745 18 SM 1 YY 0.000005 -0.042082 0.014635 0.000013 -0.000640 19 SM 1 ZZ 0.000006 -0.043745 0.012802 0.000020 -0.002865 20 SM 1 XY 0.010183 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0.220580 -0.238852 0.000021 0.000796 55 O 2 Y 0.183696 0.000058 0.000035 0.002720 -0.000002 56 O 2 Z -0.000019 0.179636 0.258585 -0.000006 -0.002724 57 H 3 S 0.293816 0.178742 0.007028 -0.004513 -0.003825 58 H 3 S -0.008302 0.004637 0.010832 -0.001026 -0.001078 59 H 4 S -0.293881 0.178688 0.007018 0.004514 -0.003850 60 H 4 S 0.008296 0.004641 0.010832 0.001031 -0.001073 11 12 13 14 15 -0.9455 -0.9147 -0.9120 -0.6976 -0.6784 A A A A A 1 SM 1 S 0.000009 -0.001154 -0.000002 0.000046 -0.007257 2 SM 1 X -0.000009 0.003829 0.000019 0.000003 -0.000073 3 SM 1 Y -0.000111 -0.000055 0.011476 -0.001188 -0.000008 4 SM 1 Z 0.000005 0.010567 0.000053 -0.000003 0.000849 5 SM 1 S 0.000021 -0.002934 -0.000010 0.000049 -0.007405 6 SM 1 X -0.000036 0.011727 0.000056 0.000007 -0.000101 7 SM 1 Y -0.000689 -0.000169 0.033420 -0.003361 -0.000022 8 SM 1 Z 0.000018 0.032061 0.000152 -0.000008 0.002260 9 SM 1 S -0.000011 0.002300 0.000009 0.000081 -0.013407 10 SM 1 X 0.000010 0.002756 0.000020 0.000007 -0.000288 11 SM 1 Y 0.001094 -0.000039 0.012572 -0.002659 -0.000019 12 SM 1 Z 0.000006 0.008855 0.000063 -0.000007 0.002284 13 SM 1 S -0.000002 -0.000336 0.000011 -0.000090 0.014328 14 SM 1 X -0.000003 0.000210 0.000008 0.000011 -0.004346 15 SM 1 Y -0.000419 0.000011 -0.001875 0.009731 0.000062 16 SM 1 Z -0.000005 -0.001860 -0.000007 0.000029 -0.007626 17 SM 1 XX -0.000011 0.001245 0.000003 0.000147 -0.014734 18 SM 1 YY 0.000025 -0.001315 -0.000010 -0.002823 0.538979 19 SM 1 ZZ -0.000001 -0.002234 -0.000007 0.002647 -0.518857 20 SM 1 XY -0.002086 -0.000004 0.001094 0.229201 0.001009 21 SM 1 XZ -0.000017 0.001357 0.000005 0.001127 -0.180544 22 SM 1 YZ -0.002537 0.000004 0.000088 0.628130 0.003021 23 SM 1 XX -0.000017 0.002519 0.000009 0.000108 -0.016225 24 SM 1 YY 0.000003 0.000333 -0.000006 -0.001810 0.394315 25 SM 1 ZZ -0.000001 -0.000264 -0.000004 0.001710 -0.378438 26 SM 1 XY -0.000854 -0.000003 0.000488 0.147892 0.000744 27 SM 1 XZ -0.000009 0.000692 0.000002 0.000696 -0.126803 28 SM 1 YZ -0.000489 0.000002 0.000072 0.403616 0.002205 29 SM 1 XXX 0.000799 -0.105976 -0.000476 0.000001 0.006607 30 SM 1 YYY 0.008774 -0.003506 -0.502939 -0.000155 -0.000001 31 SM 1 ZZZ -0.002844 -0.463930 0.002636 -0.000016 0.000274 32 SM 1 XXY 0.484551 0.001012 -0.020442 0.003142 -0.000015 33 SM 1 XXZ 0.002570 -0.164512 0.000227 0.000016 -0.004432 34 SM 1 YYX -0.002905 0.325209 -0.001683 -0.000014 -0.010751 35 SM 1 YYZ 0.001245 0.786448 -0.003766 0.000006 0.004065 36 SM 1 ZZX 0.001834 -0.183214 0.002322 0.000012 0.001910 37 SM 1 ZZY -0.496354 0.003694 0.694713 -0.002941 0.000017 38 SM 1 XYZ 0.547162 0.001639 0.435751 0.001861 -0.000024 39 SM 1 XXX 0.000422 -0.058477 -0.000260 -0.000005 0.004515 40 SM 1 YYY 0.004920 -0.001664 -0.264637 -0.000197 0.000000 41 SM 1 ZZZ -0.001403 -0.246471 0.001260 0.000001 -0.002221 42 SM 1 XXY 0.236896 0.000543 -0.017052 -0.000073 -0.000019 43 SM 1 XXZ 0.001249 -0.088649 0.000086 -0.000001 -0.000554 44 SM 1 YYX -0.001406 0.159197 -0.000850 0.000000 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0.001445 13 SM 1 S -0.000814 -0.508748 -0.000708 -3.825646 -0.353794 14 SM 1 X -0.000370 -0.101785 0.001811 0.056120 -0.594971 15 SM 1 Y -0.009604 0.000102 -0.000033 0.000000 -0.000014 16 SM 1 Z 0.000024 -0.016362 -0.008419 -0.006327 0.008623 17 SM 1 XX 0.000043 -0.434669 0.002836 -11.966845 -1.103425 18 SM 1 YY -0.000101 -0.481777 0.002309 -11.937346 -1.330403 19 SM 1 ZZ -0.000117 -0.496097 0.004079 -11.941594 -1.305756 20 SM 1 XY 0.009154 -0.000071 0.000018 0.000001 0.000005 21 SM 1 XZ -0.000026 -0.000270 0.004613 0.001278 0.013094 22 SM 1 YZ -0.002852 0.000012 -0.000003 -0.000001 0.000006 23 SM 1 XX -0.000093 0.157781 0.003285 2.334079 -0.721233 24 SM 1 YY 0.000294 0.192633 -0.000686 2.191651 0.329220 25 SM 1 ZZ 0.000319 0.217954 -0.000226 2.199307 0.285919 26 SM 1 XY -0.026305 0.000183 -0.000035 -0.000001 -0.000011 27 SM 1 XZ 0.000076 0.009584 -0.012473 -0.000143 -0.038642 28 SM 1 YZ 0.005205 -0.000019 -0.000004 0.000002 -0.000013 29 SM 1 XXX 0.000812 0.733547 0.009273 -0.074579 0.265300 30 SM 1 YYY 0.288428 0.000407 0.000238 -0.000017 0.000043 31 SM 1 ZZZ -0.003261 -0.180265 0.100776 0.009008 -0.028514 32 SM 1 XXY 0.293176 -0.002434 0.000670 0.000087 -0.000196 33 SM 1 XXZ -0.001026 0.104838 0.200503 -0.008750 0.034637 34 SM 1 YYX 0.001781 -0.472802 0.638159 0.052243 -0.195194 35 SM 1 YYZ 0.005402 0.137307 -0.335982 -0.002637 0.000915 36 SM 1 ZZX -0.002871 -0.509458 -0.650436 0.050848 -0.191361 37 SM 1 ZZY -0.679787 0.001890 -0.000988 -0.000063 0.000139 38 SM 1 XYZ -0.395475 0.000217 0.002871 -0.000008 0.000023 39 SM 1 XXX -0.001169 -0.888473 -0.006238 0.128769 -0.644549 40 SM 1 YYY -0.367458 -0.000480 -0.000268 0.000022 -0.000045 41 SM 1 ZZZ 0.004419 0.216688 -0.124220 -0.005035 -0.006028 42 SM 1 XXY -0.396145 0.003010 -0.000801 -0.000087 0.000181 43 SM 1 XXZ 0.001423 -0.115189 -0.245408 0.012634 -0.064737 44 SM 1 YYX -0.002409 0.547946 -0.760892 -0.059389 0.183655 45 SM 1 YYZ -0.007283 -0.167333 0.398653 0.004262 -0.013984 46 SM 1 ZZX 0.003885 0.596319 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-0.000001 0.000000 0.001464 21 SM 1 XZ 0.002957 -0.000001 -0.001440 0.001190 0.000000 22 SM 1 YZ 0.000000 0.001330 -0.000001 0.000000 0.000450 23 SM 1 XX -0.002999 0.000002 0.171338 -0.025699 -0.000020 24 SM 1 YY 0.008210 -0.000001 0.095929 -0.014476 -0.000014 25 SM 1 ZZ 0.009359 -0.000001 0.100808 -0.014754 -0.000014 26 SM 1 XY -0.000001 -0.007261 0.000001 0.000001 -0.002908 27 SM 1 XZ -0.006335 0.000002 0.004315 -0.002742 -0.000001 28 SM 1 YZ 0.000000 -0.002743 0.000001 0.000000 -0.000966 29 SM 1 XXX 0.032979 -0.000017 -0.502250 1.400760 0.001006 30 SM 1 YYY -0.000089 -0.488426 0.000016 0.000605 -2.692578 31 SM 1 ZZZ -0.488630 0.000093 -0.031325 -2.300903 -0.000098 32 SM 1 XXY -0.000060 -0.222917 -0.000003 0.000272 -1.203396 33 SM 1 XXZ -0.220997 0.000046 -0.011015 -1.028066 -0.000044 34 SM 1 YYX 0.012156 0.000010 -0.215049 0.626026 0.000447 35 SM 1 YYZ -0.222986 0.000092 -0.015187 -1.028522 -0.000051 36 SM 1 ZZX 0.014073 -0.000013 -0.214267 0.625824 0.000450 37 SM 1 ZZY -0.000083 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0.000004 0.075190 -0.016982 -0.000009 55 O 2 Y -0.000002 -0.022126 0.000006 0.000002 -0.007459 56 O 2 Z 0.008123 0.000002 -0.067340 0.012326 0.000009 57 H 3 S 0.000123 -0.001014 0.046871 -0.005891 -0.000539 58 H 3 S 0.017427 0.046891 0.069639 -0.004600 0.017653 59 H 4 S 0.000123 0.001012 0.046881 -0.005893 0.000529 60 H 4 S 0.017417 -0.046901 0.069666 -0.004591 -0.017669 56 57 58 59 60 29.9779 45.7296 49.6959 49.7070 49.7811 A A A A A 1 SM 1 S 0.003108 -2.849376 0.001428 0.000001 -0.016606 2 SM 1 X -1.249317 -0.288438 -7.304979 -0.004623 40.446069 3 SM 1 Y -0.000417 -0.000007 -0.012340 41.057291 0.002464 4 SM 1 Z -0.728295 -0.015928 40.398774 0.011704 7.301997 5 SM 1 S -0.044537 -8.912372 0.025091 0.000016 -0.188823 6 SM 1 X 4.378765 -0.537648 -13.842078 -0.008760 76.648023 7 SM 1 Y 0.001566 -0.000013 -0.023379 77.780916 0.004668 8 SM 1 Z 2.713723 -0.029212 76.531242 0.022171 13.833014 9 SM 1 S 0.129065 13.423219 -0.051173 -0.000034 0.410696 10 SM 1 X 3.468248 -0.304590 -8.109153 -0.005134 44.928023 11 SM 1 Y 0.001224 -0.000007 -0.013697 45.568434 0.002735 12 SM 1 Z 2.122109 -0.015665 44.832590 0.012987 8.105296 13 SM 1 S -0.091575 -1.011983 0.001653 0.000009 -0.147199 14 SM 1 X -0.085349 -0.002259 0.039264 0.000027 -0.253179 15 SM 1 Y -0.000030 0.000000 0.000079 -0.261104 -0.000015 16 SM 1 Z -0.051868 -0.001042 -0.254796 -0.000073 -0.046841 17 SM 1 XX -0.029493 -3.573333 0.017777 0.000010 -0.113312 18 SM 1 YY -0.030034 -3.572527 0.014912 0.000009 -0.105810 19 SM 1 ZZ -0.030750 -3.572843 0.014700 0.000009 -0.106622 20 SM 1 XY 0.000000 0.000000 0.000000 0.000743 0.000000 21 SM 1 XZ 0.000223 0.000302 0.000350 0.000000 0.000067 22 SM 1 YZ 0.000000 0.000000 0.000000 0.000784 0.000000 23 SM 1 XX 0.045611 0.580830 -0.010665 -0.000008 0.082098 24 SM 1 YY 0.033638 0.577273 -0.001594 -0.000004 0.056425 25 SM 1 ZZ 0.035051 0.577983 -0.001158 -0.000003 0.058048 26 SM 1 XY -0.000001 0.000000 0.000000 -0.000946 0.000001 27 SM 1 XZ -0.000154 -0.000714 -0.000664 0.000000 0.000389 28 SM 1 YZ 0.000000 0.000000 0.000001 -0.001660 0.000000 29 SM 1 XXX -2.306258 -0.016155 -0.328619 -0.000208 1.816986 30 SM 1 YYY -0.000808 0.000000 -0.000557 1.853651 0.000111 31 SM 1 ZZZ -1.397499 -0.001050 1.824577 0.000529 0.329824 32 SM 1 XXY -0.000358 0.000000 -0.000249 0.828891 0.000050 33 SM 1 XXZ -0.625424 -0.000468 0.816047 0.000237 0.147280 34 SM 1 YYX -1.030336 -0.006936 -0.147219 -0.000093 0.813878 35 SM 1 YYZ -0.624535 -0.000459 0.816034 0.000236 0.147537 36 SM 1 ZZX -1.030678 -0.006973 -0.147266 -0.000093 0.813797 37 SM 1 ZZY -0.000356 0.000000 -0.000249 0.829040 0.000050 38 SM 1 XYZ 0.000001 0.000000 0.000000 0.000075 0.000000 39 SM 1 XXX -4.151928 0.415327 10.816268 0.006846 -59.905315 40 SM 1 YYY -0.001473 0.000010 0.018270 -60.780099 -0.003648 41 SM 1 ZZZ -2.557370 0.022134 -59.801497 -0.017324 -10.810184 42 SM 1 XXY -0.000660 0.000004 0.008170 -27.181267 -0.001631 43 SM 1 XXZ -1.143305 0.009898 -26.744098 -0.007747 -4.834007 44 SM 1 YYX -1.859678 0.184982 4.837960 0.003062 -26.793999 45 SM 1 YYZ -1.144014 0.009875 -26.744057 -0.007747 -4.834512 46 SM 1 ZZX -1.859326 0.185079 4.838053 0.003062 -26.793827 47 SM 1 ZZY -0.000662 0.000004 0.008170 -27.181694 -0.001631 48 SM 1 XYZ -0.000001 0.000000 0.000000 -0.000216 0.000000 49 O 2 S 0.024117 -0.006140 0.008954 0.000004 -0.009278 50 O 2 X -0.004262 0.000951 -0.002920 -0.000002 0.020235 51 O 2 Y 0.000001 0.000000 0.000000 0.000209 0.000000 52 O 2 Z 0.001483 0.001855 -0.003622 -0.000001 0.001293 53 O 2 S -0.056296 -0.012961 -0.013285 0.000000 -0.046742 54 O 2 X 0.017293 0.005261 -0.011769 -0.000005 0.016769 55 O 2 Y 0.000000 -0.000001 0.000008 -0.020766 -0.000002 56 O 2 Z -0.015259 -0.005897 -0.000461 0.000003 -0.020155 57 H 3 S 0.010725 -0.003556 0.001833 0.002347 0.009743 58 H 3 S 0.022058 0.015545 0.007063 0.027017 0.027421 59 H 4 S 0.010729 -0.003558 0.001834 -0.002346 0.009742 60 H 4 S 0.022056 0.015546 0.007086 -0.027017 0.027424 ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 66.36 TOTAL CPU TIME = 66.5 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 71.5 SECONDS, CPU UTILIZATION IS 93.05% ---------------------------------------------------------------- PROPERTY VALUES FOR THE ROHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -219.0267994314 TWO ELECTRON ENERGY = 91.0178693356 NUCLEAR REPULSION ENERGY = 32.7615221347 ------------------ TOTAL ENERGY = -95.2474079611 ELECTRON-ELECTRON POTENTIAL ENERGY = 91.0178693356 NUCLEUS-ELECTRON POTENTIAL ENERGY = -332.7145140721 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 32.7615221347 ------------------ TOTAL POTENTIAL ENERGY = -208.9351226018 TOTAL KINETIC ENERGY = 113.6877146407 VIRIAL RATIO (V/T) = 1.8377985982 --------------------------------------- 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 1.997938 0.232230 1.807943 1.999508 1.969011 2 0.001907 1.550560 0.158494 0.000612 0.025625 3 0.000078 0.108566 0.016776 -0.000060 0.002681 4 0.000078 0.108644 0.016787 -0.000061 0.002684 6 7 8 9 10 2.000000 2.000000 2.000000 1.000000 1.000000 1 0.018966 0.102591 0.105934 0.999910 0.999767 2 1.366336 1.690898 1.892227 0.000050 0.000206 3 0.307304 0.103296 0.000920 0.000020 0.000013 4 0.307394 0.103215 0.000919 0.000020 0.000014 11 12 13 1.000000 1.000000 1.000000 1 0.999954 0.999973 0.999996 2 0.000024 0.000026 0.000001 3 0.000011 0.000001 0.000001 4 0.000011 0.000001 0.000001 ATOMIC SPIN POPULATION (ALPHA MINUS BETA) ATOM MULL.POP. LOW.POP. 1 SM 4.999600 4.999570 2 O 0.000307 0.000326 3 H 0.000046 0.000052 4 H 0.000046 0.000052 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 SM 1 S -0.63326 0.00011 2 SM 1 X -0.27821 0.03638 3 SM 1 Y -0.26904 0.03562 4 SM 1 Z -0.26978 0.03572 5 SM 1 S 0.88735 0.46136 6 SM 1 X 1.09694 0.31577 7 SM 1 Y 1.05375 0.30423 8 SM 1 Z 1.05741 0.30508 9 SM 1 S 2.18151 0.65724 10 SM 1 X 1.28481 0.57763 11 SM 1 Y 1.30202 0.59224 12 SM 1 Z 1.30054 0.59143 13 SM 1 S -0.02696 0.13387 14 SM 1 X 0.03755 0.11120 15 SM 1 Y 0.02692 0.08194 16 SM 1 Z 0.02820 0.08583 17 SM 1 XX -0.05815 0.28357 18 SM 1 YY -0.15585 0.25405 19 SM 1 ZZ -0.15483 0.25472 20 SM 1 XY 0.00117 0.00117 21 SM 1 XZ 0.00628 0.00545 22 SM 1 YZ 0.00001 0.00002 23 SM 1 XX 0.08910 0.14593 24 SM 1 YY 0.01089 0.00499 25 SM 1 ZZ 0.01083 0.00495 26 SM 1 XY 0.01207 0.01111 27 SM 1 XZ 0.02218 0.02800 28 SM 1 YZ 0.00007 0.00005 29 SM 1 XXX 0.02268 0.03440 30 SM 1 YYY 0.29217 0.29849 31 SM 1 ZZZ 0.27169 0.27822 32 SM 1 XXY 0.59738 0.58670 33 SM 1 XXZ 0.55539 0.54569 34 SM 1 YYX 0.08300 0.08897 35 SM 1 YYZ 0.49161 0.48678 36 SM 1 ZZX 0.05637 0.06242 37 SM 1 ZZY 0.58685 0.57917 38 SM 1 XYZ 0.73530 0.71751 39 SM 1 XXX -0.05914 0.53540 40 SM 1 YYY 0.04286 0.62544 41 SM 1 ZZZ 0.03359 0.61867 42 SM 1 XXY 0.18657 0.45076 43 SM 1 XXZ 0.17315 0.43493 44 SM 1 YYX 0.00318 0.25230 45 SM 1 YYZ 0.15086 0.41194 46 SM 1 ZZX -0.00353 0.24324 47 SM 1 ZZY 0.18531 0.44901 48 SM 1 XYZ 0.26490 0.28269 49 O 2 S 1.38382 1.12373 50 O 2 X 1.25309 1.18362 51 O 2 Y 1.07598 0.98594 52 O 2 Z 1.28720 1.21293 53 O 2 S 0.42038 0.49024 54 O 2 X 0.49554 0.54532 55 O 2 Y 0.29104 0.40334 56 O 2 Z 0.47991 0.55616 57 H 3 S 0.56219 0.48415 58 H 3 S -0.02258 0.11399 59 H 4 S 0.56228 0.48423 60 H 4 S -0.02258 0.11398 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 1 13.1165495 2 0.1155604 6.0224867 3 0.0008055 0.2744446 0.2689982 4 0.0008054 0.2744735 -0.0046402 0.2690674 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 SM 13.233721 2.766279 13.302385 2.697615 2 O 6.686965 -0.686965 6.501268 -0.501268 3 H 0.539608 0.460392 0.598139 0.401861 4 H 0.539706 0.460294 0.598209 0.401791 ------------------------------- 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 2.500 0.411 2 3 0.997 0.766 2 4 0.997 0.766 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 SM 5.429 0.430 4.999 2 O 1.944 1.944 0.000 3 H 0.779 0.779 0.000 4 H 0.779 0.779 0.000 ----------------------------------------- ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- SPIN DENS ALPHA DENS BETA DENS 1 SM 16.0 0.0000000 0.00002 0.00002 2 O 6.0 0.0000000 0.00116 0.00116 3 H 1.0 0.0000305 0.14653 0.14650 4 H 1.0 0.0000306 0.14657 0.14654 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 3.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.035553 0.000554 2.481108 2.481363 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 66.6 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 71.5 SECONDS, CPU UTILIZATION IS 93.07% BEGINNING ONE ELECTRON GRADIENT... TIME TO DO ORDINARY GRADIENT INTEGRALS= 0.01 TIME TO DO ECP GRADIENT INTEGRALS= 0.05 ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 66.6 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 71.6 SECONDS, CPU UTILIZATION IS 93.06% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 265421 WORDS. USING 2529546 WORDS OF MEMORY. THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 10/ 77 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 4794 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.64 TOTAL CPU TIME = 68.3 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 73.3 SECONDS, CPU UTILIZATION IS 93.10% NSERCH= 0 ENERGY= -95.2474080 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 SM 62.0 -0.0140727 -0.0000009 0.0160243 2 O 8.0 0.0690484 -0.0000958 -0.0554038 3 H 1.0 -0.0274678 0.0083571 0.0197163 4 H 1.0 -0.0275078 -0.0082604 0.0196631 MAXIMUM GRADIENT = 0.0690484 RMS GRADIENT = 0.0298841 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.310483 TRIM/QA LAMBDA FOR NON-TS MODES = -0.01165123 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ SM 62.0 -0.2468855007 -0.0000005607 -0.0238830404 O 8.0 2.1249038952 0.0001341516 0.0233818830 H 1.0 2.5724870468 0.7978254317 0.4061088099 H 1.0 2.5724583730 -0.7978083398 0.4062942667 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ SM O H H 1 SM 0.0000000 2.3722603 * 2.9614660 * 2.9614607 * 2 O 2.3722603 * 0.0000000 0.9915251 * 0.9917858 * 3 H 2.9614660 * 0.9915251 * 0.0000000 1.5956338 * 4 H 2.9614607 * 0.9917858 * 1.5956338 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 68.3 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 73.4 SECONDS, CPU UTILIZATION IS 93.11% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 68.3 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 73.4 SECONDS, CPU UTILIZATION IS 93.10% --------------------------- ROHF SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 4.00E-04 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED 1 0 -95.2658641452 -95.2658641452 0.065614318 0.000000000 0.000000000 1.000000000 1029426 4 ---------------START SECOND ORDER SCF--------------- 2 1 -95.2732562632 -0.0073921181 0.016870712 0.012216884 0.000000000 0.000000000 1029426 4 3 2 -95.2739054953 -0.0006492321 0.013852130 0.006793725 0.000000000 1.000000000 1029426 4 4 3 -95.2741246156 -0.0002191203 0.008836708 0.004001791 0.000000000 1.000000000 1029426 4 5 4 -95.2741615216 -0.0000369061 0.003789542 0.001877633 0.000000000 1.000000000 1029426 4 6 5 -95.2741912381 -0.0000297165 0.002121882 0.000780076 0.000000000 1.000000000 1029426 4 7 6 -95.2741931396 -0.0000019014 0.001205165 0.000757355 0.000000000 1.000000000 1029426 4 8 7 -95.2741962716 -0.0000031321 0.000338323 0.000098147 0.000000000 1.000000000 1029426 4 9 8 -95.2741963579 -0.0000000862 0.000422682 0.000110062 0.000000000 1.000000000 1029426 4 10 9 -95.2741965329 -0.0000001750 0.004021817 0.000084906 0.000000000 1.000000000 1029426 4 11 10 -95.2741974253 -0.0000008924 0.005204386 0.000168936 0.000000000 1.000000000 1029426 4 12 11 -95.2741982993 -0.0000008739 0.008034451 0.000232397 0.000000000 1.000000000 1029426 4 13 12 -95.2741996470 -0.0000013477 0.004401830 0.000227321 0.000000000 1.000000000 1029426 4 14 13 -95.2742010101 -0.0000013631 0.000993924 0.000167363 0.000000000 1.000000000 1029426 4 15 14 -95.2742015099 -0.0000004998 0.000718036 0.000112433 0.000000000 1.000000000 1029426 4 16 15 -95.2742016679 -0.0000001580 0.001045530 0.000110588 0.000000000 1.000000000 1029426 4 17 16 -95.2742019344 -0.0000002665 0.003508140 0.000106511 0.000000000 1.000000000 1029426 4 18 17 -95.2742028556 -0.0000009212 0.012422392 0.000155085 0.000000000 1.000000000 1029426 4 19 18 -95.2742050811 -0.0000022255 0.013471008 0.000240952 0.000000000 1.000000000 1029426 4 20 19 -95.2742070396 -0.0000019585 0.017329868 0.000314710 0.000000000 1.000000000 1029426 4 21 20 -95.2742093263 -0.0000022867 0.011552640 0.000261579 0.000000000 1.000000000 1029426 4 22 21 -95.2742114530 -0.0000021268 0.005784814 0.000179665 0.000000000 1.000000000 1029426 4 23 22 -95.2742129252 -0.0000014722 0.002367905 0.000189362 0.000000000 1.000000000 1029426 4 24 23 -95.2742134445 -0.0000005193 0.001073855 0.000073159 0.000000000 1.000000000 1029426 4 25 24 -95.2742135532 -0.0000001087 0.000443724 0.000042911 0.000000000 1.000000000 1029426 4 26 25 -95.2742135852 -0.0000000320 0.001087330 0.000041355 0.000000000 1.000000000 1029426 4 27 26 -95.2742136267 -0.0000000415 0.002779277 0.000038617 0.000000000 1.000000000 1029426 4 28 27 -95.2742137223 -0.0000000956 0.004286129 0.000073957 0.000000000 1.000000000 1029426 4 29 28 -95.2742139170 -0.0000001948 0.005896510 0.000122193 0.000000000 1.000000000 1029426 4 30 29 -95.2742143330 -0.0000004160 0.004469912 0.000138437 0.000000000 1.000000000 1029426 4 31 30 -95.2742148606 -0.0000005276 0.002940834 0.000093759 0.000000000 1.000000000 1029426 4 32 31 -95.2742150826 -0.0000002220 0.001565518 0.000046905 0.000000000 1.000000000 1029426 4 33 32 -95.2742151447 -0.0000000621 0.000881229 0.000035587 0.000000000 1.000000000 1029426 4 34 33 -95.2742151941 -0.0000000494 0.000582768 0.000030105 0.000000000 1.000000000 1029426 4 35 34 -95.2742152861 -0.0000000920 0.002022305 0.000035157 0.000000000 1.000000000 1029426 4 36 35 -95.2742153371 -0.0000000510 0.001498583 0.000047728 0.000000000 1.000000000 1029426 4 37 36 -95.2742153493 -0.0000000122 0.000074763 0.000024990 0.000000000 1.000000000 1029426 4 38 37 -95.2742153522 -0.0000000029 0.000040737 0.000005328 0.000000000 1.000000000 1029426 4 ----------------- DENSITY CONVERGED ----------------- FINAL ROHF ENERGY IS -95.2742153522 AFTER 38 ITERATIONS -------------------- SPIN SZ = 2.500 S-SQUARED = 8.750 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 33.17 TOTAL CPU TIME = 101.5 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 109.2 SECONDS, CPU UTILIZATION IS 92.93% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 101.6 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 109.3 SECONDS, CPU UTILIZATION IS 92.94% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.66 TOTAL CPU TIME = 103.2 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 111.1 SECONDS, CPU UTILIZATION IS 92.94% NSERCH= 1 ENERGY= -95.2742154 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 SM 62.0 -0.0100772 -0.0000040 0.0116701 2 O 8.0 0.0453259 0.0001964 -0.0444275 3 H 1.0 -0.0176740 0.0019085 0.0163360 4 H 1.0 -0.0175747 -0.0021009 0.0164214 MAXIMUM GRADIENT = 0.0453259 RMS GRADIENT = 0.0212757 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0268073911 PREDICTED ENERGY CHANGE WAS -0.0160525282 RATIO= 1.670 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.756639 TRIM/QA LAMBDA FOR NON-TS MODES = -0.14826431 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ SM 62.0 -0.2251963564 0.0000099963 -0.0490214041 O 8.0 2.0272378795 -0.0002870041 0.1190404035 H 1.0 2.6105826952 0.7936763705 0.3709397610 H 1.0 2.6103395960 -0.7932486799 0.3709431588 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ SM O H H 1 SM 0.0000000 2.2586954 * 2.9745448 * 2.9742047 * 2 O 2.2586954 * 0.0000000 1.0169180 * 1.0159975 * 3 H 2.9745448 * 1.0169180 * 0.0000000 1.5869251 * 4 H 2.9742047 * 1.0159975 * 1.5869251 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 103.2 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 111.1 SECONDS, CPU UTILIZATION IS 92.93% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 103.3 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 111.1 SECONDS, CPU UTILIZATION IS 92.94% --------------------------- ROHF SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 4.00E-04 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED 1 0 -95.2820322060 -95.2820322060 0.047854428 0.000000000 0.000000000 1.000000000 1061352 4 ---------------START SECOND ORDER SCF--------------- 2 1 -95.2887150520 -0.0066828460 0.020439069 0.010324814 0.000000000 0.000000000 1061352 4 3 2 -95.2891231493 -0.0004080972 0.014420257 0.008142763 0.000000000 1.000000000 1061352 4 4 3 -95.2893809530 -0.0002578037 0.004152092 0.001538354 0.000000000 1.000000000 1061352 4 5 4 -95.2893822710 -0.0000013181 0.002507177 0.001337996 0.000000000 1.000000000 1061352 4 6 5 -95.2893953586 -0.0000130876 0.000866957 0.000190760 0.000000000 1.000000000 1061352 4 7 6 -95.2893956436 -0.0000002850 0.000451463 0.000255034 0.000000000 1.000000000 1061352 4 8 7 -95.2893960224 -0.0000003788 0.000255306 0.000057785 0.000000000 1.000000000 1061352 4 9 8 -95.2893961169 -0.0000000944 0.000743127 0.000069841 0.000000000 1.000000000 1061352 4 10 9 -95.2893963360 -0.0000002192 0.003130396 0.000090901 0.000000000 1.000000000 1061352 4 11 10 -95.2893969268 -0.0000005908 0.004499500 0.000177449 0.000000000 1.000000000 1061352 4 12 11 -95.2893976400 -0.0000007132 0.005573020 0.000239234 0.000000000 1.000000000 1061352 4 13 12 -95.2893987449 -0.0000011049 0.002826140 0.000199061 0.000000000 1.000000000 1061352 4 14 13 -95.2893995921 -0.0000008472 0.000681067 0.000127353 0.000000000 1.000000000 1061352 4 15 14 -95.2893998352 -0.0000002431 0.000556352 0.000101725 0.000000000 1.000000000 1061352 4 16 15 -95.2893999823 -0.0000001470 0.001629574 0.000083295 0.000000000 1.000000000 1061352 4 17 16 -95.2894003879 -0.0000004056 0.005173151 0.000123949 0.000000000 1.000000000 1061352 4 18 17 -95.2894012518 -0.0000008639 0.009153406 0.000143737 0.000000000 1.000000000 1061352 4 19 18 -95.2894024925 -0.0000012408 0.016444432 0.000228107 0.000000000 1.000000000 1061352 4 20 19 -95.2894042276 -0.0000017351 0.022509659 0.000321978 0.000000000 1.000000000 1061352 4 21 20 -95.2894062129 -0.0000019853 0.020570867 0.000334263 0.000000000 1.000000000 1061352 4 22 21 -95.2894085232 -0.0000023104 0.010159564 0.000264892 0.000000000 1.000000000 1061352 4 23 22 -95.2894105191 -0.0000019958 0.003755612 0.000197216 0.000000000 1.000000000 1061352 4 24 23 -95.2894111216 -0.0000006025 0.001927209 0.000044426 0.000000000 1.000000000 1061352 4 25 24 -95.2894111956 -0.0000000740 0.000528728 0.000037133 0.000000000 1.000000000 1061352 4 26 25 -95.2894112078 -0.0000000122 0.000650853 0.000028112 0.000000000 1.000000000 1061352 4 27 26 -95.2894112135 -0.0000000057 0.000174038 0.000010829 0.000000000 1.000000000 1061352 4 28 27 -95.2894112164 -0.0000000030 0.000131941 0.000009717 0.000000000 1.000000000 1061352 4 ----------------- DENSITY CONVERGED ----------------- FINAL ROHF ENERGY IS -95.2894112164 AFTER 28 ITERATIONS -------------------- SPIN SZ = 2.500 S-SQUARED = 8.750 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 24.42 TOTAL CPU TIME = 127.7 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 137.4 SECONDS, CPU UTILIZATION IS 92.89% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 127.8 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 137.5 SECONDS, CPU UTILIZATION IS 92.90% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.70 TOTAL CPU TIME = 129.5 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 139.3 SECONDS, CPU UTILIZATION IS 92.92% NSERCH= 2 ENERGY= -95.2894112 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 SM 62.0 0.0012358 0.0000113 0.0068517 2 O 8.0 -0.0111731 -0.0005752 -0.0372478 3 H 1.0 0.0051543 0.0118353 0.0152748 4 H 1.0 0.0047830 -0.0112715 0.0151212 MAXIMUM GRADIENT = 0.0372478 RMS GRADIENT = 0.0139630 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0151958642 PREDICTED ENERGY CHANGE WAS -0.0177270528 RATIO= 0.857 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.328583 RADIUS OF STEP TAKEN= 0.32858 CURRENT TRUST RADIUS= 0.42426 BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ SM 62.0 -0.2147335076 -0.0000165925 -0.0795742112 O 8.0 1.9917744295 0.0008044586 0.2598063795 H 1.0 2.6227150209 0.7637329371 0.3157075247 H 1.0 2.6232078715 -0.7643701205 0.3159622262 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ SM O H H 1 SM 0.0000000 2.2324554 * 2.9649073 * 2.9655685 * 2 O 2.2324554 * 0.0000000 0.9916001 * 0.9936568 * 3 H 2.9649073 * 0.9916001 * 0.0000000 1.5281032 * 4 H 2.9655685 * 0.9936568 * 1.5281032 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 129.5 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 139.3 SECONDS, CPU UTILIZATION IS 92.92% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 129.5 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 139.3 SECONDS, CPU UTILIZATION IS 92.93% --------------------------- ROHF SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 1.00E-04 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED 1 0 -95.2876581568 -95.2876581568 0.050362633 0.000000000 0.000000000 1.000000000 1070869 4 ---------------START SECOND ORDER SCF--------------- 2 1 -95.2934176178 -0.0057594610 0.016502729 0.010378397 0.000000000 0.000000000 1070869 4 3 2 -95.2938596999 -0.0004420821 0.009606816 0.004469108 0.000000000 1.000000000 1070869 4 4 3 -95.2940690099 -0.0002093100 0.003492249 0.001506023 0.000000000 1.000000000 1070869 4 5 4 -95.2940797728 -0.0000107629 0.001643130 0.001156989 0.000000000 1.000000000 1070869 4 6 5 -95.2940879205 -0.0000081477 0.000512319 0.000181357 0.000000000 1.000000000 1070869 4 7 6 -95.2940881083 -0.0000001878 0.000287308 0.000166311 0.000000000 1.000000000 1070869 4 8 7 -95.2940883556 -0.0000002474 0.000265997 0.000048146 0.000000000 1.000000000 1070869 4 9 8 -95.2940884157 -0.0000000601 0.000478157 0.000061828 0.000000000 1.000000000 1070869 4 10 9 -95.2940885449 -0.0000001292 0.004639932 0.000080480 0.000000000 1.000000000 1070869 4 11 10 -95.2940892930 -0.0000007481 0.005485157 0.000201424 0.000000000 1.000000000 1070869 4 12 11 -95.2940900975 -0.0000008044 0.009641541 0.000246936 0.000000000 1.000000000 1070869 4 13 12 -95.2940915626 -0.0000014652 0.007611445 0.000232012 0.000000000 1.000000000 1070869 4 14 13 -95.2940930363 -0.0000014736 0.005025952 0.000212535 0.000000000 1.000000000 1070869 4 15 14 -95.2940939062 -0.0000008700 0.002744804 0.000153318 0.000000000 1.000000000 1070869 4 16 15 -95.2940944344 -0.0000005282 0.002411543 0.000161423 0.000000000 1.000000000 1070869 4 17 16 -95.2940950911 -0.0000006567 0.003285309 0.000145273 0.000000000 1.000000000 1070869 4 18 17 -95.2940957396 -0.0000006485 0.003366801 0.000101562 0.000000000 1.000000000 1070869 4 19 18 -95.2940961033 -0.0000003638 0.003302876 0.000099347 0.000000000 1.000000000 1070869 4 20 19 -95.2940963951 -0.0000002918 0.003395984 0.000145842 0.000000000 1.000000000 1070869 4 21 20 -95.2940968512 -0.0000004561 0.001380345 0.000142335 0.000000000 1.000000000 1070869 4 22 21 -95.2940972776 -0.0000004264 0.001036445 0.000080540 0.000000000 1.000000000 1070869 4 23 22 -95.2940974573 -0.0000001797 0.000960245 0.000078142 0.000000000 1.000000000 1070869 4 24 23 -95.2940975892 -0.0000001319 0.002119287 0.000089570 0.000000000 1.000000000 1070869 4 25 24 -95.2940978669 -0.0000002778 0.004871488 0.000149391 0.000000000 1.000000000 1070869 4 26 25 -95.2940983927 -0.0000005257 0.004901623 0.000143273 0.000000000 1.000000000 1070869 4 27 26 -95.2940988643 -0.0000004716 0.001849072 0.000064111 0.000000000 1.000000000 1070869 4 28 27 -95.2940989997 -0.0000001354 0.000320971 0.000037856 0.000000000 1.000000000 1070869 4 29 28 -95.2940990318 -0.0000000321 0.000367335 0.000041362 0.000000000 1.000000000 1070869 4 30 29 -95.2940990699 -0.0000000382 0.001292376 0.000040383 0.000000000 1.000000000 1070869 4 31 30 -95.2940992320 -0.0000001621 0.003955987 0.000067710 0.000000000 1.000000000 1070869 4 32 31 -95.2940995414 -0.0000003094 0.009455730 0.000122699 0.000000000 1.000000000 1070869 4 33 32 -95.2941000856 -0.0000005442 0.013842082 0.000161267 0.000000000 1.000000000 1070869 4 34 33 -95.2941008515 -0.0000007659 0.011947621 0.000127962 0.000000000 1.000000000 1070869 4 35 34 -95.2941014218 -0.0000005703 0.003445786 0.000090691 0.000000000 1.000000000 1070869 4 36 35 -95.2941015789 -0.0000001571 0.000665040 0.000064256 0.000000000 1.000000000 1070869 4 37 36 -95.2941016392 -0.0000000603 0.000584353 0.000032620 0.000000000 1.000000000 1070869 4 38 37 -95.2941016713 -0.0000000321 0.000359024 0.000015443 0.000000000 1.000000000 1070869 4 39 38 -95.2941016770 -0.0000000057 0.000260424 0.000023372 0.000000000 1.000000000 1070869 4 40 39 -95.2941016784 -0.0000000014 0.000033969 0.000004813 0.000000000 1.000000000 1070869 4 41 40 -95.2941016786 -0.0000000002 0.000014259 0.000002958 0.000000000 1.000000000 1070869 4 ----------------- DENSITY CONVERGED ----------------- FINAL ROHF ENERGY IS -95.2941016786 AFTER 41 ITERATIONS -------------------- SPIN SZ = 2.500 S-SQUARED = 8.750 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 36.08 TOTAL CPU TIME = 165.6 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 177.4 SECONDS, CPU UTILIZATION IS 93.31% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 165.6 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 177.5 SECONDS, CPU UTILIZATION IS 93.32% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.72 TOTAL CPU TIME = 167.4 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 179.3 SECONDS, CPU UTILIZATION IS 93.36% NSERCH= 3 ENERGY= -95.2941017 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 SM 62.0 0.0066205 -0.0000321 -0.0004124 2 O 8.0 -0.0080433 0.0014873 0.0052870 3 H 1.0 0.0001659 -0.0085197 -0.0024854 4 H 1.0 0.0012569 0.0070645 -0.0023892 MAXIMUM GRADIENT = 0.0085197 RMS GRADIENT = 0.0047858 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0046904622 PREDICTED ENERGY CHANGE WAS -0.0068737553 RATIO= 0.682 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.074885 RADIUS OF STEP TAKEN= 0.07488 CURRENT TRUST RADIUS= 0.32858 BEGINNING GEOMETRY SEARCH POINT NSERCH= 4 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ SM 62.0 -0.2250632407 0.0000243916 -0.0753178806 O 8.0 2.0097729852 -0.0011422901 0.2357975497 H 1.0 2.6195933842 0.7772158647 0.3256592629 H 1.0 2.6186606856 -0.7759472834 0.3257629873 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ SM O H H 1 SM 0.0000000 2.2563881 * 2.9760512 * 2.9748552 * 2 O 2.2563881 * 0.0000000 0.9928733 * 0.9895255 * 3 H 2.9760512 * 0.9928733 * 0.0000000 1.5531634 * 4 H 2.9748552 * 0.9895255 * 1.5531634 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 167.4 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 179.3 SECONDS, CPU UTILIZATION IS 93.37% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 167.4 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 179.3 SECONDS, CPU UTILIZATION IS 93.37% --------------------------- ROHF SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED 1 0 -95.2943875881 -95.2943875881 0.014141355 0.000000000 0.000000000 1.000000000 1070822 4 ---------------START SECOND ORDER SCF--------------- 2 1 -95.2946639994 -0.0002764113 0.003652275 0.001924081 0.000000000 0.000000000 1070822 4 3 2 -95.2946794712 -0.0000154718 0.002325039 0.001484575 0.000000000 1.000000000 1070822 4 4 3 -95.2946903236 -0.0000108525 0.000718378 0.000306178 0.000000000 1.000000000 1070822 4 5 4 -95.2946904317 -0.0000001081 0.000493604 0.000296004 0.000000000 1.000000000 1070822 4 6 5 -95.2946909418 -0.0000005101 0.000181381 0.000059022 0.000000000 1.000000000 1070822 4 7 6 -95.2946909499 -0.0000000081 0.000093522 0.000060672 0.000000000 1.000000000 1070822 4 8 7 -95.2946909783 -0.0000000284 0.000028361 0.000010494 0.000000000 1.000000000 1070822 4 9 8 -95.2946909797 -0.0000000015 0.000036036 0.000007865 0.000000000 1.000000000 1070822 4 10 9 -95.2946909818 -0.0000000021 0.000336156 0.000006980 0.000000000 1.000000000 1070822 4 11 10 -95.2946909903 -0.0000000085 0.000220904 0.000024487 0.000000000 1.000000000 1070822 4 12 11 -95.2946909964 -0.0000000061 0.000216409 0.000022187 0.000000000 1.000000000 1070822 4 13 12 -95.2946910040 -0.0000000076 0.000099169 0.000010936 0.000000000 1.000000000 1070822 4 14 13 -95.2946910067 -0.0000000027 0.000031656 0.000006886 0.000000000 1.000000000 1070822 4 15 14 -95.2946910073 -0.0000000006 0.000032597 0.000004954 0.000000000 1.000000000 1070822 4 16 15 -95.2946910080 -0.0000000007 0.000066683 0.000005171 0.000000000 1.000000000 1070822 4 17 16 -95.2946910092 -0.0000000013 0.000088123 0.000004256 0.000000000 1.000000000 1070822 4 18 17 -95.2946910102 -0.0000000009 0.000138577 0.000005616 0.000000000 1.000000000 1070822 4 19 18 -95.2946910117 -0.0000000015 0.000318485 0.000006735 0.000000000 1.000000000 1070822 4 20 19 -95.2946910148 -0.0000000031 0.000476319 0.000009953 0.000000000 1.000000000 1070822 4 21 20 -95.2946910192 -0.0000000045 0.000517134 0.000013659 0.000000000 1.000000000 1070822 4 22 21 -95.2946910246 -0.0000000054 0.000249457 0.000011175 0.000000000 1.000000000 1070822 4 23 22 -95.2946910290 -0.0000000044 0.000086390 0.000009113 0.000000000 1.000000000 1070822 4 24 23 -95.2946910313 -0.0000000023 0.000051462 0.000008135 0.000000000 1.000000000 1070822 4 25 24 -95.2946910331 -0.0000000017 0.000168745 0.000006923 0.000000000 1.000000000 1070822 4 26 25 -95.2946910360 -0.0000000029 0.000324752 0.000009460 0.000000000 1.000000000 1070822 4 27 26 -95.2946910388 -0.0000000028 0.000192524 0.000007583 0.000000000 1.000000000 1070822 4 28 27 -95.2946910402 -0.0000000013 0.000017183 0.000002593 0.000000000 1.000000000 1070822 4 29 28 -95.2946910404 -0.0000000002 0.000011932 0.000001323 0.000000000 1.000000000 1070822 4 ----------------- DENSITY CONVERGED ----------------- FINAL ROHF ENERGY IS -95.2946910404 AFTER 29 ITERATIONS -------------------- SPIN SZ = 2.500 S-SQUARED = 8.750 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 25.49 TOTAL CPU TIME = 192.9 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 206.1 SECONDS, CPU UTILIZATION IS 93.60% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 193.0 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 206.1 SECONDS, CPU UTILIZATION IS 93.61% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.76 TOTAL CPU TIME = 194.7 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 207.9 SECONDS, CPU UTILIZATION IS 93.65% NSERCH= 4 ENERGY= -95.2946910 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 SM 62.0 0.0013809 0.0000531 0.0003102 2 O 8.0 0.0038984 -0.0024751 0.0000461 3 H 1.0 -0.0017643 -0.0033924 -0.0000484 4 H 1.0 -0.0035150 0.0058144 -0.0003078 MAXIMUM GRADIENT = 0.0058144 RMS GRADIENT = 0.0026491 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0005893618 PREDICTED ENERGY CHANGE WAS -0.0005629344 RATIO= 1.047 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.028508 RADIUS OF STEP TAKEN= 0.02851 CURRENT TRUST RADIUS= 0.14977 BEGINNING GEOMETRY SEARCH POINT NSERCH= 5 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ SM 62.0 -0.2296764687 -0.0000589610 -0.0756657499 O 8.0 2.0086534456 0.0027198234 0.2342194430 H 1.0 2.6210994290 0.7842230953 0.3264176566 H 1.0 2.6228874085 -0.7867332749 0.3269305695 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ SM O H H 1 SM 0.0000000 2.2596808 * 2.9839056 * 2.9863123 * 2 O 2.2596808 * 0.0000000 0.9971650 * 1.0045471 * 3 H 2.9839056 * 0.9971650 * 0.0000000 1.5709575 * 4 H 2.9863123 * 1.0045471 * 1.5709575 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 194.7 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 207.9 SECONDS, CPU UTILIZATION IS 93.65% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 194.7 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 207.9 SECONDS, CPU UTILIZATION IS 93.65% --------------------------- ROHF SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED 1 0 -95.2946194107 -95.2946194107 0.005565353 0.000000000 0.000000000 1.000000000 1072267 4 ---------------START SECOND ORDER SCF--------------- 2 1 -95.2946992716 -0.0000798609 0.003686106 0.001552906 0.000000000 0.000000000 1072267 4 3 2 -95.2947064835 -0.0000072119 0.001151832 0.000974347 0.000000000 1.000000000 1072267 4 4 3 -95.2947107784 -0.0000042949 0.000748326 0.000286473 0.000000000 1.000000000 1072267 4 5 4 -95.2947106181 0.0000001604 0.000451402 0.000337220 0.000000000 1.000000000 1072267 4 6 5 -95.2947110535 -0.0000004355 0.000107611 0.000025762 0.000000000 1.000000000 1072267 4 7 6 -95.2947110527 0.0000000009 0.000050272 0.000029166 0.000000000 1.000000000 1072267 4 8 7 -95.2947110646 -0.0000000120 0.000022836 0.000005289 0.000000000 1.000000000 1072267 4 9 8 -95.2947110653 -0.0000000007 0.000043009 0.000005262 0.000000000 1.000000000 1072267 4 10 9 -95.2947110667 -0.0000000014 0.000247257 0.000005130 0.000000000 1.000000000 1072267 4 11 10 -95.2947110709 -0.0000000042 0.000305201 0.000015561 0.000000000 1.000000000 1072267 4 12 11 -95.2947110758 -0.0000000049 0.000596535 0.000023057 0.000000000 1.000000000 1072267 4 13 12 -95.2947110858 -0.0000000100 0.000504147 0.000025905 0.000000000 1.000000000 1072267 4 14 13 -95.2947110975 -0.0000000117 0.000231342 0.000024475 0.000000000 1.000000000 1072267 4 15 14 -95.2947111044 -0.0000000070 0.000137036 0.000011775 0.000000000 1.000000000 1072267 4 16 15 -95.2947111081 -0.0000000037 0.000234507 0.000014918 0.000000000 1.000000000 1072267 4 17 16 -95.2947111138 -0.0000000057 0.000700959 0.000020748 0.000000000 1.000000000 1072267 4 18 17 -95.2947111264 -0.0000000125 0.000720073 0.000020673 0.000000000 1.000000000 1072267 4 19 18 -95.2947111349 -0.0000000085 0.000241834 0.000013617 0.000000000 1.000000000 1072267 4 20 19 -95.2947111370 -0.0000000021 0.000044714 0.000009429 0.000000000 1.000000000 1072267 4 21 20 -95.2947111379 -0.0000000009 0.000048808 0.000004141 0.000000000 1.000000000 10722