****************************************************** *Firefly (PC GAMESS) version 7.1.G, build number 5618* * Compiled on Thursday, 26-11-2009, 20:43:46 * *Code development and Intel/AMD specific optimization* * Copyright (c) 1994, 2009 by Alex A. Granovsky, * * Firefly Project, Moscow, Russia. * * Some parts of this program include code due to * * work of Jim Kress, Peter Burger, and Robert Ponec. * ****************************************************** * Firefly Project homepage: * * http://classic.chem.msu.su/gran/firefly/index.html * * e-mail: * * gran@classic.chem.msu.su * * This program may not be redistributed without * * the specific, written permission of its developers.* ****************************************************** ****************************************************** * PARTIALLY BASED ON GAMESS (US) VERSION 6 JUN 1999, * * GAMESS (US) VERSIONS 6 SEP 2001 AND 12 DEC 2003 * * 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) * ****************************************************** Intel Core2/ Linux Firefly version running under Linux. Running on Intel CPU: Brand ID 0, Family 6, Model 23, Stepping 10 CPU Brand String : Pentium(R) Dual-Core CPU E5400 @ 2.70GHz CPU Features : CMOV, MMX, SSE, SSE2, SSE3, SSSE3, MWAIT, EM64T Data cache size : L1 32 KB, L2 2048 KB, L3 0 KB max # of cores/package : 2 max # of threads/package : 2 max cache sharing level : 2 Operating System successfully passed SSE support test. PARALLEL VERSION (MPICH) RUNNING IN SERIAL MODE USING SINGLE PROCESS WARNING! YOU ARE USING OUTDATED VERSION OF THE FIREFLY! PLEASE CHECK FIREFLY HOMEPAGE FOR INFORMATION ON UPDATES! EXECUTION OF FIREFLY BEGUN 13:20:16 LT 17-FEB-2012 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL ICHARG=0 MULT=1 RUNTYP=IRC SCFTYP=RHF INPUT CARD> EXETYP=Run MPLEVL=2 MAXIT=100 INPUT CARD> DFTTYP=None ECP=Read INTTYP=POPLE LOCAL=NONE INPUT CARD> MOLPLT=.T. PLTORB=.T. AIMPAC=.F. NOSYM=0 INPUT CARD> $END INPUT CARD> $IRC saddle=.t. tsengy=.t. forwrd=.t. npoint=100 stride=0.2 opttol=0.0005 $end INPUT CARD> $SYSTEM TIMLIM=600 MEMORY=200000000 $END INPUT CARD>! $BASIS GBASIS=N311 NGAUSS=6 NDFUNC=1 NPFUNC=1 INPUT CARD> NFFUNC=0 DIFFSP=.T. DIFFS=.T. INPUT CARD> $END INPUT CARD> $SCF DAMP=.false. DEM=.false. DIIS=.false. DIRSCF=.true. INPUT CARD> EXTRAP=.true. RSTRCT=.false. SHIFT=.false. SOSCF=.true. INPUT CARD> $END INPUT CARD> $CUBE CUBE=.T. MESH=COARSE INPUT CARD> $END INPUT CARD> $STATPT METHOD=QA NSTEP=200 hssend=.t. nprt=-2 PURIFY=.t. hess=read INPUT CARD> $END INPUT CARD> $FORCE TEMP=298.15 INPUT CARD> $END INPUT CARD> $GUESS GUESS=HUCKEL INPUT CARD> $END INPUT CARD> $ECP INPUT CARD>H none INPUT CARD>H INPUT CARD>H INPUT CARD>H INPUT CARD>C none INPUT CARD>C INPUT CARD>C INPUT CARD>H none INPUT CARD>H INPUT CARD>H INPUT CARD>Br sbkjc INPUT CARD> $DATA INPUT CARD>Molecule specification INPUT CARD>C1 INPUT CARD>H 1.000000 -1.208377 2.376417 -0.012447 INPUT CARD>n311 6 INPUT CARD> INPUT CARD>H 1.000000 -1.905189 0.468266 -1.339600 INPUT CARD>n311 6 INPUT CARD> INPUT CARD>H 1.000000 -2.611209 -0.812927 1.363545 INPUT CARD>n311 6 INPUT CARD> INPUT CARD>H 1.000000 -1.614824 -1.585207 0.112527 INPUT CARD>n311 6 INPUT CARD> INPUT CARD>C 6.000000 -1.934174 0.395624 -0.266118 INPUT CARD>n311 6 200000000 WORDS OF MEMORY AVAILABLE Using processor-specific dynamic link DGEMM library code. Creating thread pool to serve up to 128 threads. RUN TITLE --------- Molecule specification THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z H 1.0 -2.2835014199 4.4907769626 -0.0235214194 H 1.0 -3.6002851648 0.8848944294 -2.5314769332 H 1.0 -4.9344695067 -1.5362092780 2.5767264219 H 1.0 -3.0515748784 -2.9956068638 0.2126451962 C 6.0 -3.6550588726 0.7476209542 -0.5028901004 C 6.0 -4.5709448081 -1.6545476988 0.5706689024 C 6.0 -2.5278203134 2.6850889792 0.8850248205 H 1.0 -2.7952694530 2.7064183165 2.9024925055 H 1.0 -0.6092816735 1.5735124690 0.4266850102 H 1.0 -6.2321424527 -2.2939780607 -0.4444654420 BR 35.0 1.8300635588 -1.0290880811 -1.4479288388 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ H H H H 1 H 0.0000000 2.4265041 * 3.7460922 3.9843798 2 H 2.4265041 * 0.0000000 3.0735830 2.5317456 * 3 H 3.7460922 3.0735830 0.0000000 1.7760196 * 4 H 3.9843798 2.5317456 * 1.7760196 * 0.0000000 5 C 2.1247756 * 1.0763274 * 2.1388720 * 2.0418247 * 6 C 3.4841600 2.1827683 * 1.0806651 * 1.0890136 * 7 C 1.0774518 * 2.1208963 * 2.7227274 * 3.0397407 8 H 1.8336889 * 3.0625615 2.5202502 * 3.3390230 9 H 1.7957854 * 2.2557492 * 3.0399055 2.7439491 * 10 H 4.1600825 2.4472671 * 1.7855925 * 1.7582775 * 11 BR 3.7200545 3.1003687 4.1739283 2.9203248 * C C C H 1 H 2.1247756 * 3.4841600 1.0774518 * 1.8336889 * 2 H 1.0763274 * 2.1827683 * 2.1208963 * 3.0625615 3 H 2.1388720 * 1.0806651 * 2.7227274 * 2.5202502 * 4 H 2.0418247 * 1.0890136 * 3.0397407 3.3390230 5 C 0.0000000 1.4742873 * 1.3951382 * 2.1281056 * 6 C 1.4742873 * 0.0000000 2.5436656 * 2.7804953 * 7 C 1.3951382 * 2.5436656 * 0.0000000 1.0769972 * 8 H 2.1281056 * 2.7804953 * 1.0769972 * 0.0000000 9 H 1.7409019 * 2.7053267 * 1.1981475 * 1.8477034 * 10 H 2.1098250 * 1.0843546 * 3.3585315 3.6669420 11 BR 3.0917885 3.5670961 3.2718793 3.8984915 H H BR 1 H 1.7957854 * 4.1600825 3.7200545 2 H 2.2557492 * 2.4472671 * 3.1003687 3 H 3.0399055 1.7855925 * 4.1739283 4 H 2.7439491 * 1.7582775 * 2.9203248 * 5 C 1.7409019 * 2.1098250 * 3.0917885 6 C 2.7053267 * 1.0843546 * 3.5670961 7 C 1.1981475 * 3.3585315 3.2718793 8 H 1.8477034 * 3.6669420 3.8984915 9 H 0.0000000 3.6406837 2.1324013 * 10 H 3.6406837 0.0000000 4.3510488 11 BR 2.1324013 * 4.3510488 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 PRIM EXPONENT CONTRACTION COEFFICIENTS H 1 S 1 33.865000 0.255069 ( 0.025494) 1 S 2 5.094790 0.460109 ( 0.190373) 1 S 3 1.158790 0.678321 ( 0.852161) 2 S 4 0.325840 0.307371 ( 1.000000) 3 S 5 0.102741 0.129336 ( 1.000000) H 4 S 6 33.865000 0.255069 ( 0.025494) 4 S 7 5.094790 0.460109 ( 0.190373) 4 S 8 1.158790 0.678321 ( 0.852161) 5 S 9 0.325840 0.307371 ( 1.000000) 6 S 10 0.102741 0.129336 ( 1.000000) H 7 S 11 33.865000 0.255069 ( 0.025494) 7 S 12 5.094790 0.460109 ( 0.190373) 7 S 13 1.158790 0.678321 ( 0.852161) 8 S 14 0.325840 0.307371 ( 1.000000) 9 S 15 0.102741 0.129336 ( 1.000000) H 10 S 16 33.865000 0.255069 ( 0.025494) 10 S 17 5.094790 0.460109 ( 0.190373) 10 S 18 1.158790 0.678321 ( 0.852161) 11 S 19 0.325840 0.307371 ( 1.000000) 12 S 20 0.102741 0.129336 ( 1.000000) C 13 S 21 4563.240000 0.778202 ( 0.001967) 13 S 22 682.024000 1.448695 ( 0.015231) 13 S 23 154.973000 2.383089 ( 0.076127) 13 S 24 44.455300 3.200089 ( 0.260801) 13 S 25 13.029000 3.013004 ( 0.616462) 13 S 26 1.827730 0.247599 ( 0.221006) 14 L 27 20.964200 0.800629 ( 0.114660) 2.573592 ( 0.040249) 14 L 28 4.803310 2.127420 ( 0.919999) 2.408248 ( 0.237594) 14 L 29 1.459330 -0.002868 ( -0.003031) 1.865281 ( 0.815854) 15 L 30 0.483456 0.413217 ( 1.000000) 0.574627 ( 1.000000) 16 L 31 0.145585 0.167976 ( 1.000000) 0.128185 ( 1.000000) C 17 S 32 4563.240000 0.778202 ( 0.001967) 17 S 33 682.024000 1.448695 ( 0.015231) 17 S 34 154.973000 2.383089 ( 0.076127) 17 S 35 44.455300 3.200089 ( 0.260801) 17 S 36 13.029000 3.013004 ( 0.616462) 17 S 37 1.827730 0.247599 ( 0.221006) 18 L 38 20.964200 0.800629 ( 0.114660) 2.573592 ( 0.040249) 18 L 39 4.803310 2.127420 ( 0.919999) 2.408248 ( 0.237594) 18 L 40 1.459330 -0.002868 ( -0.003031) 1.865281 ( 0.815854) 19 L 41 0.483456 0.413217 ( 1.000000) 0.574627 ( 1.000000) 20 L 42 0.145585 0.167976 ( 1.000000) 0.128185 ( 1.000000) C 21 S 43 4563.240000 0.778202 ( 0.001967) 21 S 44 682.024000 1.448695 ( 0.015231) 21 S 45 154.973000 2.383089 ( 0.076127) 21 S 46 44.455300 3.200089 ( 0.260801) 21 S 47 13.029000 3.013004 ( 0.616462) 21 S 48 1.827730 0.247599 ( 0.221006) 22 L 49 20.964200 0.800629 ( 0.114660) 2.573592 ( 0.040249) 22 L 50 4.803310 2.127420 ( 0.919999) 2.408248 ( 0.237594) 22 L 51 1.459330 -0.002868 ( -0.003031) 1.865281 ( 0.815854) 23 L 52 0.483456 0.413217 ( 1.000000) 0.574627 ( 1.000000) 24 L 53 0.145585 0.167976 ( 1.000000) 0.128185 ( 1.000000) H 25 S 54 33.865000 0.255069 ( 0.025494) 25 S 55 5.094790 0.460109 ( 0.190373) 25 S 56 1.158790 0.678321 ( 0.852161) 26 S 57 0.325840 0.307371 ( 1.000000) 27 S 58 0.102741 0.129336 ( 1.000000) H 28 S 59 33.865000 0.255069 ( 0.025494) 28 S 60 5.094790 0.460109 ( 0.190373) 28 S 61 1.158790 0.678321 ( 0.852161) 29 S 62 0.325840 0.307371 ( 1.000000) 30 S 63 0.102741 0.129336 ( 1.000000) H 31 S 64 33.865000 0.255069 ( 0.025494) 31 S 65 5.094790 0.460109 ( 0.190373) 31 S 66 1.158790 0.678321 ( 0.852161) 32 S 67 0.325840 0.307371 ( 1.000000) 33 S 68 0.102741 0.129336 ( 1.000000) BR 34 L 69 3.276000 0.348084 ( 0.200570) 0.033994 ( 0.005411) 34 L 70 2.044000 -0.791067 ( -0.649296) -0.461211 ( -0.132391) 34 L 71 0.639800 0.206694 ( 0.405401) 0.350745 ( 0.430027) 34 L 72 0.256100 0.223891 ( 0.872607) 0.178148 ( 0.686009) 35 L 73 0.095670 0.122600 ( 1.000000) 0.075842 ( 1.000000) TOTAL NUMBER OF SHELLS = 35 TOTAL NUMBER OF BASIS FUNCTIONS = 68 NUMBER OF ELECTRONS = 60 CHARGE OF MOLECULE = 0 STATE MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 30 NUMBER OF OCCUPIED ORBITALS (BETA ) = 30 TOTAL NUMBER OF ATOMS = 11 THE NUCLEAR REPULSION ENERGY IS 217.9312512477 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=IRC EXETYP=RUN MPLEVL= 2 LOCAL =NONE UNITS =ANGS MULT = 1 ICHARG= 0 MAXIT = 100 NPRINT= 7 IREST = 0 COORD =UNIQUE ECP =READ NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 NZVAR = 0 NOSYM = 0 INTTYP=POPLE GEOM =INPUT PLTORB= T MOLPLT= T RPAC = F AIMPAC= F FRIEND= CITYP =NONE DFTTYP=NONE $SYSTEM OPTIONS --------------- KDIAG = 0 MEMORY=200000000 TIMLIM= 36000.0 SEC. COREFL= F PTIME = F XDR = F BALTYP=LOOP -------------- ECP POTENTIALS -------------- PARAMETERS FOR "H " ON ATOM 2 ARE THE SAME AS ATOM 1 PARAMETERS FOR "H " ON ATOM 3 ARE THE SAME AS ATOM 1 PARAMETERS FOR "H " ON ATOM 4 ARE THE SAME AS ATOM 1 PARAMETERS FOR "C " ON ATOM 6 ARE THE SAME AS ATOM 5 PARAMETERS FOR "C " ON ATOM 7 ARE THE SAME AS ATOM 5 PARAMETERS FOR "H " ON ATOM 9 ARE THE SAME AS ATOM 1 PARAMETERS FOR "H " ON ATOM 10 ARE THE SAME AS ATOM 1 PARAMETERS FOR "BR " ON ATOM 11 WITH ZCORE 28 AND LMAX 3 ARE FOR L= 3 COEFF N ZETA 1 -4.78206 1 2.12116 FOR L= 0 COEFF N ZETA 1 2.60190 0 3.21538 2 44.15165 2 3.21639 FOR L= 1 COEFF N ZETA 1 2.09478 0 2.72704 2 30.59546 2 2.72762 FOR L= 2 COEFF N ZETA 1 1.79375 0 1.73168 2 10.04660 2 1.73246 THE ECP RUN REMOVES 28 CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS. THE ADJUSTED NUCLEAR REPULSION ENERGY= 105.5426162947 ECP ANGULAR INTS......... 0.00 SECONDS VISUALIZATION CUBE PARAMETERS (AU): STARTING X COORD: -11.901320 # OF X INCREMENTS: 42 X INCR. SIZE: 0.458314 STARTING Y COORD: -8.664785 # OF Y INCREMENTS: 41 Y INCR. SIZE: 0.458314 STARTING Z COORD: -8.200655 # OF Z INCREMENTS: 37 Z INCR. SIZE: 0.458314 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =CUBE WHERE =CUBE OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT SOSCF IN EFFECT ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ATTENTION! AO INTEGRALS WILL BE PACKED. THRESHOLD FOR PACKING PKTHR = 0.10000000D-01 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTTRF = 1.0E-09 MPTRAN = 0 DIRTRF = T AOINTS =DUP IREST = 0 ----------------------- MP2 CONTROL INFORMATION ----------------------- NCORE = 3 CUTOFF = 1.00E-09 LMOMP2 = F AOINTS = DUP METHOD = 2 NWORD = 0 MP2PRP = F DIRECT = F PACKAO = T MNRECL = 20000 SPARSE = AUTO OSPT = NONE NUMBER OF CORE ORBITALS = 3 NUMBER OF OCC. -A- ORBITALS = 16 NUMBER OF OCC. -B- ORBITALS = 16 NUMBER OF MOLECULAR ORBITALS = 68 NUMBER OF BASIS FUNCTIONS = 68 ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 68 ..... DONE SETTING UP THE RUN ..... CPU TIME: STEP = 0.08 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00% ----------------------------- INTRINSIC REACTION COORDINATE ----------------------------- PACE =GS2 STRIDE = 0.20000 BOHR*SQRT(AMU) NPOINT = 100 NEXTPT = 0 STOTAL = 0.0000 BOHR*SQRT(AMU) SAB = 0.0000 BOHR*SQRT(AMU) NPRT = 0 NPUN = 0 SADDLE = T TSENGY = T FORWRD = T EVIB = 0.00050 HARTREE FREQ = 0.0 CM**-1 STABLZ = F ELBOW = 175.00 DEGREES DELTA = 0.02500 BOHR READQB = F EB = 0.0000000000 HARTREES GBNORM = 0.0000000000 HARTREES/SQRT(AMU)-BOHR GCUT = 0.0000667 HARTREES/SQRT(AMU)-BOHR RCUT = 0.0006667 BOHR ACUT = 5.00 DEGREES MXOPT = 20 IHUPD = 2 ATOMIC MASSES USED (IN AMU) ARE H 1.0078 H 1.0078 H 1.0078 H 1.0078 C 12.0000 C 12.0000 C 12.0000 H 1.0078 H 1.0078 H 1.0078 BR 78.9183 JUMP AWAY FROM SADDLE POINT WILL BE FOUND FROM THE INPUT HESSIAN MATRIX COMPUTING WAVEFUNCTION AT TRANSITION STATE... ******************** 1 ELECTRON INTEGRALS ******************** TIME TO DO ORDINARY INTEGRALS= 0.00 TIME TO DO ECP INTEGRALS= 0.06 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.06 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 88.08%, TOTAL = 100.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F SYMDEN= F TOLZ = 0.0E+00 TOLE = 0.0E+00 INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 38904 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 16 ORBITALS ARE OCCUPIED ( 3 CORE ORBITALS). 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A 23=A 24=A 25=A 26=A ...... END OF INITIAL ORBITAL SELECTION ...... CPU TIME: STEP = 0.02 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.02 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00% -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.00% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 105.5426162947 MAXIT = 100 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 2.00E-06 SOSCF WILL OPTIMIZE 832 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 66411 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T SCHWARZ INEQUALITY OVERHEAD: 2328 INTEGRALS, T= 0.00 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -130.352763291 -130.352763291 0.411685760 0.000000000 2682666 49957 ---------------START SECOND ORDER SCF--------------- SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX= 0.225946 2 1 0 -130.668253834 -0.315490543 0.126935524 0.041980727 2665677 54608 3 2 0 -130.700935728 -0.032681894 0.086359913 0.018182869 2646766 62897 4 3 0 -130.713898811 -0.012963083 0.030989973 0.007010860 2613192 72963 5 4 0 -130.715274049 -0.001375238 0.008539264 0.001731232 2595815 79394 6 5 0 -130.715408611 -0.000134562 0.004044627 0.001171871 2529828 99411 7 6 0 -130.715427211 -0.000018600 0.001420573 0.000227262 2497711 109294 8 7 0 -130.715429664 -0.000002453 0.000379436 0.000096596 2453410 121135 9 8 0 -130.715429916 -0.000000253 0.000128780 0.000036084 2361332 143253 10 9 0 -130.715429951 -0.000000035 0.000027754 0.000012406 2285646 161457 11 10 0 -130.715429956 -0.000000005 0.000022829 0.000003665 2148302 198655 12 11 0 -130.715429949 0.000000007 0.000003442 0.000000793 2042791 220088 13 12 0 -130.715429949 0.000000000 0.000001560 0.000000217 2177509 187336 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.2 SECONDS ( 0.4 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.5, LAST ITERATION= 0.3 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -130.7154299491 AFTER 13 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.4110 -11.2964 -11.2939 -1.1927 -1.0427 A A A A A 1 H 1 S 0.000000 0.000339 -0.000003 0.035864 -0.053327 2 H 1 S -0.000035 0.000176 0.000008 0.023260 -0.047171 3 H 1 S 0.000026 0.000223 0.000042 -0.006177 0.002044 4 H 2 S 0.000440 -0.000016 -0.000014 0.051410 0.002390 5 H 2 S 0.000206 -0.000052 -0.000053 0.049375 0.007287 6 H 2 S 0.000054 0.000016 0.000004 -0.012048 -0.002784 7 H 3 S 0.000003 -0.000006 0.000349 0.030334 0.061919 8 H 3 S -0.000165 -0.000003 0.000131 0.021701 0.048985 9 H 3 S -0.000029 -0.000017 0.000270 -0.006872 -0.005428 10 H 4 S -0.000006 0.000007 0.000327 0.031618 0.066072 11 H 4 S -0.000072 -0.000055 0.000158 0.020543 0.047368 12 H 4 S -0.000021 0.000021 0.000385 -0.009204 -0.014872 13 C 5 S 0.563422 -0.003024 -0.001983 -0.084598 -0.003070 14 C 5 S 0.466667 -0.002589 -0.001709 -0.142032 -0.005546 15 C 5 X 0.000479 0.000081 -0.000070 0.011990 -0.042641 16 C 5 Y -0.000074 0.000188 -0.000183 0.010192 -0.089284 17 C 5 Z 0.000006 0.000131 0.000084 0.025094 -0.007031 18 C 5 S 0.003939 0.000394 0.000314 0.388172 0.020526 19 C 5 X -0.000169 0.000090 -0.000071 0.018692 -0.068175 20 C 5 Y 0.000051 0.000177 -0.000145 0.012448 -0.141266 21 C 5 Z 0.000047 0.000129 0.000081 0.035617 -0.009029 22 C 5 S -0.002269 0.000434 0.000253 0.161159 -0.015905 23 C 5 X 0.000040 0.000114 -0.000059 0.006556 -0.001561 24 C 5 Y 0.000152 0.000286 -0.000236 -0.003869 0.013368 25 C 5 Z -0.000587 0.000112 0.000016 0.000504 -0.003551 26 C 6 S 0.001853 -0.002527 0.563240 -0.049091 -0.082271 27 C 6 S 0.001458 -0.002084 0.466496 -0.082637 -0.138838 28 C 6 X 0.000031 0.000002 0.000103 0.011483 0.001144 29 C 6 Y 0.000111 0.000002 0.000589 0.024388 0.002732 30 C 6 Z -0.000050 0.000005 -0.000309 -0.009161 -0.009799 31 C 6 S 0.000266 -0.000075 0.004854 0.213248 0.354506 32 C 6 X 0.000143 -0.000020 0.000010 0.021134 0.004514 33 C 6 Y 0.000341 -0.000055 -0.000246 0.045291 0.006108 34 C 6 Z -0.000131 -0.000013 0.000108 -0.018289 -0.018222 35 C 6 S 0.001170 0.000148 -0.001733 0.138571 0.343688 36 C 6 X 0.000113 0.000047 -0.000120 -0.000236 0.013476 37 C 6 Y 0.000356 0.000059 0.000079 0.001807 0.019478 38 C 6 Z -0.000012 -0.000042 0.000022 -0.003226 -0.017918 39 C 7 S 0.002867 0.563206 0.002520 -0.064556 0.064678 40 C 7 S 0.002270 0.466488 0.002097 -0.108449 0.109221 41 C 7 X -0.000080 -0.000174 -0.000003 -0.012619 -0.000620 42 C 7 Y -0.000118 -0.000653 -0.000007 -0.034291 0.007524 43 C 7 Z -0.000093 -0.000454 0.000003 -0.021622 0.014986 44 C 7 S 0.000429 0.004990 -0.000034 0.277699 -0.279902 45 C 7 X -0.000205 0.000134 0.000034 -0.016769 -0.009177 46 C 7 Y 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0.156531 0.151819 19 C 5 X 0.008843 0.249330 0.288673 -0.229368 -0.081282 20 C 5 Y -0.041073 -0.084931 -0.030164 -0.094013 0.170589 21 C 5 Z 0.004929 -0.009863 -0.097935 0.065407 0.225577 22 C 5 S -1.327107 0.365171 1.266668 -0.853584 -1.863660 23 C 5 X -0.425360 -0.543768 -1.096770 0.736546 -1.157867 24 C 5 Y -0.525891 -0.758151 -0.859558 1.341601 -2.790602 25 C 5 Z 0.143901 -1.020776 -0.653042 0.826323 -1.820461 26 C 6 S 0.000877 -0.000825 0.019975 -0.011536 -0.018235 27 C 6 S 0.001918 -0.002642 0.039482 -0.021944 -0.038799 28 C 6 X -0.011592 -0.024584 -0.033130 -0.002110 0.029445 29 C 6 Y 0.034539 -0.012955 -0.056821 0.022511 0.072969 30 C 6 Z 0.001502 -0.001811 0.028736 -0.018881 -0.002844 31 C 6 S -0.024558 0.037296 -0.151636 0.047771 0.227973 32 C 6 X -0.016077 -0.048550 -0.107613 0.012097 0.075225 33 C 6 Y 0.118687 -0.053411 -0.194321 0.200565 0.239767 34 C 6 Z 0.003703 -0.074018 0.044287 -0.027651 -0.109048 35 C 6 S -0.067143 -0.357259 -0.936147 1.510171 -1.034977 36 C 6 X -0.005062 -0.379980 0.296653 -0.174574 0.108592 37 C 6 Y -0.074949 -0.086703 -0.282462 -0.400463 -0.068549 38 C 6 Z -0.008562 0.799726 0.974628 -1.335677 2.061511 39 C 7 S -0.008199 -0.005774 0.015919 0.006319 -0.037955 40 C 7 S -0.011824 -0.012271 0.030596 0.013258 -0.075658 41 C 7 X -0.047120 -0.014051 -0.008310 -0.048227 -0.049835 42 C 7 Y 0.011411 -0.008677 0.033181 0.003444 -0.047377 43 C 7 Z -0.002763 -0.019668 0.006380 0.007215 -0.066390 44 C 7 S -0.101488 0.068791 -0.106010 -0.096236 0.298530 45 C 7 X -0.136851 -0.044290 -0.044212 -0.156477 -0.243522 46 C 7 Y 0.010485 -0.058125 0.056064 0.053773 -0.234430 47 C 7 Z -0.009333 -0.096519 -0.006454 0.019572 -0.243596 48 C 7 S 1.816853 0.831111 0.430865 -0.992928 3.506524 49 C 7 X 0.125826 -0.039686 0.143787 0.267562 -0.379178 50 C 7 Y -0.158989 -0.254674 -0.129875 -0.031805 -0.234144 51 C 7 Z -0.646266 -0.130311 -0.227367 0.191799 -1.289122 52 H 8 S -0.010762 0.029768 0.018672 0.007091 0.001829 53 H 8 S -0.198766 0.204986 0.297224 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0.182052 -0.760364 44 C 7 S -0.060839 0.040064 -0.052581 0.209938 0.087277 45 C 7 X -0.333549 0.411731 -0.130768 0.002546 -0.279137 46 C 7 Y 0.007174 0.557951 0.985559 0.770279 -0.596943 47 C 7 Z 0.542735 0.652393 0.615046 -0.411055 0.992761 48 C 7 S 0.569423 -0.158490 0.038375 -0.783478 -0.276755 49 C 7 X 0.181653 -0.376269 0.229148 0.197047 0.387387 50 C 7 Y -0.326853 -0.365891 -0.413601 -0.520978 0.744646 51 C 7 Z -0.288202 -0.488577 -0.817975 0.684737 -1.172838 52 H 8 S -0.180028 -0.195211 -0.227559 0.152227 -0.476852 53 H 8 S 0.012992 0.124249 0.293090 -0.238338 0.549835 54 H 8 S 0.255735 0.224713 0.291031 -0.139816 0.350717 55 H 9 S 0.094288 0.031094 0.414721 0.053384 0.020168 56 H 9 S -0.047351 -0.063825 -0.402913 -0.047429 0.010089 57 H 9 S -0.402620 0.347766 -0.036980 -0.309041 -0.138350 58 H 10 S 0.177265 0.150459 -0.483291 0.209677 0.122203 59 H 10 S -0.229513 -0.080624 0.432999 -0.206945 -0.092598 60 H 10 S -0.017042 -0.133006 0.274587 -0.058612 -0.083002 61 BR 11 S 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YOU ARE USING OUTDATED VERSION OF THE FIREFLY! PLEASE CHECK FIREFLY HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 5.25 , TOTAL = 5.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 5.25 , TOTAL = 5.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 99.93%, TOTAL = 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- # CORE ORBITALS = 3 # OCCUPIED ORBITALS = 13 # BASIS FUNCTIONS = 68 MEMORY REQUIREMENTS FOR MP2 TRANSFORMATION MINIMUM= 248775 WORDS, USING 1 ORBITAL PER PASS MAXIMUM= 2163111 WORDS, USING ONLY 1 AO INTEGRAL PASS EACH ADDITIONAL 159528 WORDS REDUCES PASS COUNT BY 1. MP2 ENERGY/GRADIENT TEI TRANSFORMATION # OF WORDS AVAILABLE = 199991874 # OF WORDS USED = 2163111 # OF ORBITALS/PASS = 13 # OF INT. PASSES (AVERAGE)= 1 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. PASS # 1 TOOK 0.92 SECONDS. RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -130.7154299491 E(1)= 0.0 E(2)= -0.3076477840 E(MP2)= -131.0230777332 DONE WITH -MP2- GRADIENT TEI TRANFORMATION 456974 NON-ZERO [AI|BJ] INTEGRALS WRITTEN TO FILE 9 ..... DONE WITH MP2 ENERGY ..... CPU TIME: STEP = 0.92 , TOTAL = 6.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.92 , TOTAL = 6.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 99.82%, TOTAL = 100.00% ------------------------------------------------- SCF PROPERTIES...FOR THE UNPERTURBED WAVEFUNCTION ------------------------------------------------- ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -386.9396152078 TWO ELECTRON ENERGY = 150.6815689639 NUCLEAR REPULSION ENERGY = 105.5426162947 ------------------ TOTAL ENERGY = -130.7154299491 ELECTRON-ELECTRON POTENTIAL ENERGY = 150.6815689639 NUCLEUS-ELECTRON POTENTIAL ENERGY = -509.0179890278 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 105.5426162947 ------------------ TOTAL POTENTIAL ENERGY = -252.7938037692 TOTAL KINETIC ENERGY = 122.0783738200 VIRIAL RATIO (V/T) = 2.0707500916 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000001 0.000081 0.000000 0.017864 0.052889 2 0.000058 0.000001 0.000000 0.045544 0.000112 3 -0.000002 0.000000 0.000082 0.012538 0.063678 4 -0.000002 0.000000 0.000106 0.010989 0.060560 5 1.999335 0.000243 0.000137 0.842288 0.222441 6 0.000294 0.000046 1.999552 0.376135 0.917067 7 0.000313 1.999425 0.000047 0.642900 0.525777 8 -0.000005 0.000079 -0.000001 0.021767 0.036419 9 0.000002 0.000132 0.000001 0.013048 0.033373 10 0.000001 0.000000 0.000077 0.009447 0.084395 11 0.000003 -0.000005 -0.000001 0.007481 0.003290 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000896 0.048497 0.277971 0.002274 0.006460 2 0.001014 0.316162 0.105365 0.006426 0.000690 3 0.000113 0.087158 0.006306 0.108077 0.128807 4 0.006574 0.028850 0.023616 0.046604 0.265614 5 0.018366 0.698514 0.552470 0.436665 0.306936 6 -0.001103 0.274404 0.328007 0.384444 0.784665 7 0.005896 0.380724 0.570759 0.636080 0.262165 8 0.001667 0.124398 0.001028 0.321948 0.003628 9 0.060471 0.014099 0.000457 0.045078 0.120798 10 -0.000012 0.024765 0.133270 0.001202 0.075110 11 1.906117 0.002428 0.000752 0.011203 0.045126 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.145772 0.192759 0.001008 0.001726 -0.000050 2 0.026713 0.222154 0.011799 0.006078 0.006589 3 0.156834 0.123088 0.097935 0.000665 -0.000019 4 0.012051 0.013810 0.203456 0.015743 0.003961 5 0.063925 0.373735 0.241173 0.039617 0.005113 6 0.757223 0.329016 0.451547 -0.003576 0.002006 7 0.311940 0.497176 0.628828 0.051117 0.003171 8 0.001170 0.246120 0.005763 0.000817 0.000229 9 0.073151 -0.000108 0.297778 0.016900 0.001687 10 0.442737 0.001216 0.000836 0.002189 0.000182 11 0.008483 0.001033 0.059877 1.868724 1.977131 16 2.000000 1 -0.000721 2 -0.000229 3 0.000833 4 0.005169 5 0.053382 6 0.003247 7 0.053744 8 0.000387 9 0.089208 10 0.001242 11 1.793738 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 H 1 S 0.26892 0.27532 2 H 1 S 0.43247 0.43374 3 H 1 S 0.04603 0.16603 4 H 2 S 0.27254 0.28549 5 H 2 S 0.45453 0.43390 6 H 2 S 0.02141 0.15367 7 H 3 S 0.27240 0.28221 8 H 3 S 0.45661 0.44530 9 H 3 S 0.05708 0.17140 10 H 4 S 0.25884 0.26409 11 H 4 S 0.40004 0.41041 12 H 4 S 0.03822 0.16879 13 C 5 S 1.10412 1.04869 14 C 5 S 0.88960 0.92898 15 C 5 X 0.07679 0.07690 16 C 5 Y 0.21997 0.22784 17 C 5 Z 0.24226 0.24943 18 C 5 S 0.86145 0.63823 19 C 5 X 0.23219 0.22069 20 C 5 Y 0.58789 0.55717 21 C 5 Z 0.64766 0.59690 22 C 5 S 0.47029 0.34626 23 C 5 X 0.16891 0.22700 24 C 5 Y 0.10656 0.29688 25 C 5 Z 0.24666 0.32311 26 C 6 S 1.10317 1.04659 27 C 6 S 0.89078 0.92855 28 C 6 X 0.20594 0.21074 29 C 6 Y 0.19191 0.19574 30 C 6 Z 0.20670 0.21117 31 C 6 S 0.74303 0.57427 32 C 6 X 0.59099 0.55038 33 C 6 Y 0.54684 0.53327 34 C 6 Z 0.58367 0.54291 35 C 6 S 0.75434 0.36501 36 C 6 X 0.31685 0.36896 37 C 6 Y 0.18546 0.32719 38 C 6 Z 0.28329 0.36184 39 C 7 S 1.10320 1.04676 40 C 7 S 0.89065 0.92876 41 C 7 X 0.18897 0.19564 42 C 7 Y 0.20599 0.21068 43 C 7 Z 0.21123 0.21585 44 C 7 S 0.74954 0.58318 45 C 7 X 0.55267 0.53914 46 C 7 Y 0.58024 0.55239 47 C 7 Z 0.59204 0.55348 48 C 7 S 0.71123 0.36640 49 C 7 X 0.31272 0.37897 50 C 7 Y 0.19974 0.32919 51 C 7 Z 0.27185 0.35102 52 H 8 S 0.27055 0.27773 53 H 8 S 0.44133 0.43708 54 H 8 S 0.05354 0.17117 55 H 9 S 0.20072 0.20684 56 H 9 S 0.44199 0.37496 57 H 9 S 0.12337 0.21239 58 H 10 S 0.26807 0.27674 59 H 10 S 0.45222 0.43974 60 H 10 S 0.05636 0.16853 61 BR 11 S 1.70403 1.37898 62 BR 11 X 1.39381 1.29051 63 BR 11 Y 1.38027 1.27564 64 BR 11 Z 1.36621 1.26369 65 BR 11 S 0.25813 0.58447 66 BR 11 X 0.50901 0.62380 67 BR 11 Y 0.52044 0.64646 68 BR 11 Z 0.55349 0.67477 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 0.4222493 2 -0.0030110 0.4307017 3 0.0000340 0.0035029 0.4769133 4 -0.0000978 -0.0002396 -0.0119944 0.3741940 5 -0.0421830 0.3729772 -0.0499282 -0.0260108 5.2537565 6 0.0041744 -0.0308054 0.3899287 0.3447833 0.1646989 7 0.3917883 -0.0283533 -0.0019204 -0.0061701 0.1785771 8 -0.0162963 0.0037182 0.0034788 0.0000583 -0.0467838 9 -0.0085928 -0.0044664 -0.0000152 0.0003488 0.0199913 10 -0.0002507 -0.0040255 -0.0247446 -0.0094070 -0.0360022 11 -0.0003875 0.0084776 0.0008379 0.0316356 0.0652487 6 7 8 9 10 6 5.4668419 7 -0.0506714 5.8262686 8 -0.0036190 0.3909336 0.4411196 9 -0.0083298 0.0380750 -0.0075315 0.5277846 10 0.3693357 0.0045133 -0.0001580 0.0003085 0.4757999 11 -0.0433626 -0.1729784 0.0004951 0.2085008 0.0012880 11 11 7.5856243 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 H 0.747427 0.252573 0.875095 0.124905 2 H 0.748476 0.251524 0.873056 0.126944 3 H 0.786093 0.213907 0.898920 0.101080 4 H 0.697100 0.302900 0.843288 0.156712 5 C 5.854342 0.145658 5.738078 0.261922 6 C 6.602975 -0.602975 6.216613 -0.216613 7 C 6.570062 -0.570062 6.251454 -0.251454 8 H 0.765415 0.234585 0.885970 0.114030 9 H 0.766073 0.233927 0.794199 0.205801 10 H 0.776657 0.223343 0.885009 0.114991 11 BR 7.685379 -0.685379 7.738316 -0.738316 ------------------------------- 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 7 1.077 0.926 2 5 1.076 0.905 3 6 1.081 0.938 4 6 1.089 0.855 4 11 2.920 0.057 5 6 1.474 0.903 5 7 1.395 1.164 5 9 1.741 0.112 5 11 3.092 0.163 6 10 1.084 0.915 7 8 1.077 0.937 7 9 1.198 0.550 7 11 3.272 -0.083 9 11 2.132 0.396 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 H 0.910 0.910 0.000 2 H 0.922 0.922 0.000 3 H 0.921 0.921 0.000 4 H 0.915 0.915 0.000 5 C 3.208 3.208 0.000 6 C 3.537 3.537 0.000 7 C 3.464 3.464 0.000 8 H 0.918 0.918 0.000 9 H 1.041 1.041 0.000 10 H 0.914 0.914 0.000 11 BR 0.527 0.527 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.068137 -0.467513 -0.817319 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -9.615975 3.026439 2.383377 10.358899 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.02 , TOTAL = 6.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.00% JUMPING OFF SADDLE POINT ALONG THE IMAGINARY NORMAL MODE... $HESS GROUP READ FROM CARDS ENERGY IS -131.0230777332 E(NUC) IS 105.5426162947 INITIAL DISPLACEMENT= 0.10 ALONG MODE WITH FREQUENCY= 878.764 I CM**-1 THE COMPONENTS OF THE DISPLACEMENT ARE (BOHR) - -0.026847 0.006942 0.001154 0.000525 -0.003191 -0.002844 0.000610 0.002163 -0.000281 -0.001222 -0.000024 0.000326 0.005291 -0.006181 -0.003163 -0.001050 0.000279 -0.000090 0.002081 0.003155 0.002837 -0.028094 0.008926 -0.000901 -0.004773 0.064419 0.053289 0.000003 -0.000855 -0.001631 -0.000227 -0.000574 -0.000554 $HESS GROUP READ FROM CARDS ENERGY IS -131.0230777332 E(NUC) IS 105.5426162947 ********************************************* ***** STARTING CONSTRAINED OPTIMIZATION ***** *** TO FIND THE NEXT REACTION PATH POINT **** ********************************************* CONSTRAINED OPTIMIZATION POINT 1 FOR PATH POINT 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -1.2367910494 2.3837639596 -0.0112251554 H 1.0 -1.9046332661 0.4648889285 -1.3426097795 H 1.0 -2.6105634921 -0.8106381428 1.3632476862 H 1.0 -1.6161173922 -1.5852329243 0.1128715593 C 6.0 -1.9285744020 0.3890825485 -0.2694653865 C 6.0 -2.4199509766 -0.8752535839 0.3018895878 C 6.0 -1.3354625567 1.4242274174 0.4713378583 H 1.0 -1.5089260065 1.4416219276 1.5349791941 H 1.0 -0.3274699651 0.9008455902 0.2821909665 H 1.0 -3.2979052032 -1.2148260329 -0.2369268904 BR 35.0 0.9681880781 -0.5451775631 -0.7667973899 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.07 , TOTAL = 6.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 6.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 98.09%, TOTAL = 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.01 , TOTAL = 6.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 95.87%, TOTAL = 100.00% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -130.715128245 -130.715128245 0.021273649 0.006906945 2681007 50202 2 1 0 -130.716684367 -0.001556123 0.012157266 0.002828509 2575353 84636 3 2 0 -130.717094164 -0.000409796 0.007643777 0.001380492 2568071 87056 4 3 0 -130.717166256 -0.000072092 0.004868263 0.000539293 2524261 101456 5 4 0 -130.717184090 -0.000017834 0.000699037 0.000150131 2498785 108928 6 5 0 -130.717185033 -0.000000943 0.000238325 0.000059439 2404176 133553 7 6 0 -130.717185157 -0.000000123 0.000049671 0.000010653 2339239 149620 8 7 0 -130.717185165 -0.000000008 0.000020254 0.000003884 2194028 183511 9 8 0 -130.717185168 -0.000000003 0.000007514 0.000001618 2069869 213120 10 9 0 -130.717185161 0.000000007 0.000002417 0.000000684 1905746 251145 11 10 0 -130.717185161 0.000000000 0.000000656 0.000000168 2090486 210027 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.1 SECONDS ( 0.4 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.5, LAST ITERATION= 0.3 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -130.7171851609 AFTER 11 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 4.08 , TOTAL = 10.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 4.08 , TOTAL = 10.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 99.92%, TOTAL = 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -130.7171851609 E(1)= 0.0 E(2)= -0.3040463328 E(MP2)= -131.0212314937 ..... DONE WITH MP2 ENERGY ..... CPU TIME: STEP = 0.92 , TOTAL = 11.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.92 , TOTAL = 11.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 99.51%, TOTAL = 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 16 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... CPU TIME: STEP = 7.99 , TOTAL = 19.5 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 8.06 , TOTAL = 19.5 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 99.13%, TOTAL = 99.84% ..... DONE WITH MP2 2DM ..... CPU TIME: STEP = 0.27 , TOTAL = 19.7 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 19.8 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 96.12%, TOTAL = 99.78% ..... DONE WITH MP2 2DM SORTING..... CPU TIME: STEP = 0.45 , TOTAL = 20.2 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 2.86 , TOTAL = 22.6 SECONDS ( 0.4 MIN) CPU UTILIZATION: STEP = 15.72%, TOTAL = 89.16% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.25 , TOTAL = 20.4 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 22.9 SECONDS ( 0.4 MIN) CPU UTILIZATION: STEP = 97.78%, TOTAL = 89.26% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.70 , TOTAL = 21.1 SECONDS ( 0.4 MIN) WALL CLOCK TIME: STEP = 0.70 , TOTAL = 23.6 SECONDS ( 0.4 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 89.58% CURRENT OPTIMIZATION POINT : ENERGY = -131.0212315 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0280438 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 124.180 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.1689087 BOHR CONSTRAINED OPTIMIZATION POINT 2 FOR PATH POINT 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -1.2182238999 2.3850251361 -0.0131723361 H 1.0 -1.9047911088 0.4659888974 -1.3473256616 H 1.0 -2.6125931206 -0.8114026859 1.3694735380 H 1.0 -1.6151439327 -1.5971722542 0.1157358307 C 6.0 -1.9331706864 0.3935395180 -0.2675039443 C 6.0 -2.4191225294 -0.8755321726 0.3016032928 C 6.0 -1.3385080481 1.4230083126 0.4695624383 H 1.0 -1.4927424872 1.4367737266 1.5409591432 H 1.0 -0.2867166726 0.8413635329 0.2398074227 H 1.0 -3.3033757922 -1.2183459615 -0.2381753361 BR 35.0 0.9683452289 -0.5446289773 -0.7663323028 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.07 , TOTAL = 21.2 SECONDS ( 0.4 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 23.7 SECONDS ( 0.4 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 89.62% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.01 , TOTAL = 21.2 SECONDS ( 0.4 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 23.7 SECONDS ( 0.4 MIN) CPU UTILIZATION: STEP = 96.22%, TOTAL = 89.63% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -130.712607573 -130.712607573 0.017077334 0.006383651 2680560 50497 2 1 0 -130.714566743 -0.001959169 0.012908774 0.002884415 2578364 83639 3 2 0 -130.715023021 -0.000456278 0.008341836 0.001564820 2562960 88765 4 3 0 -130.715110534 -0.000087514 0.005803218 0.000580877 2528823 99710 5 4 0 -130.715127897 -0.000017363 0.000698266 0.000121956 2498959 108488 6 5 0 -130.715128725 -0.000000827 0.000373311 0.000049940 2397742 134993 7 6 0 -130.715128810 -0.000000085 0.000092581 0.000013459 2324843 153228 8 7 0 -130.715128816 -0.000000006 0.000031973 0.000005982 2185546 186391 9 8 0 -130.715128818 -0.000000002 0.000007615 0.000001584 2082898 211571 10 9 0 -130.715128822 -0.000000004 0.000002925 0.000000527 1916626 248095 11 10 0 -130.715128824 -0.000000002 0.000000882 0.000000132 1755351 284284 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.0 SECONDS ( 0.4 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.5, LAST ITERATION= 0.2 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -130.7151288242 AFTER 11 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 3.99 , TOTAL = 25.2 SECONDS ( 0.4 MIN) WALL CLOCK TIME: STEP = 4.00 , TOTAL = 27.7 SECONDS ( 0.5 MIN) CPU UTILIZATION: STEP = 99.70%, TOTAL = 91.08% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -130.7151288242 E(1)= 0.0 E(2)= -0.3090969131 E(MP2)= -131.0242257373 ..... DONE WITH MP2 ENERGY ..... CPU TIME: STEP = 0.91 , TOTAL = 26.1 SECONDS ( 0.4 MIN) WALL CLOCK TIME: STEP = 0.91 , TOTAL = 28.6 SECONDS ( 0.5 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 91.38% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 15 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... CPU TIME: STEP = 7.55 , TOTAL = 33.7 SECONDS ( 0.6 MIN) WALL CLOCK TIME: STEP = 7.63 , TOTAL = 36.2 SECONDS ( 0.6 MIN) CPU UTILIZATION: STEP = 98.97%, TOTAL = 92.98% ..... DONE WITH MP2 2DM ..... CPU TIME: STEP = 0.28 , TOTAL = 33.9 SECONDS ( 0.6 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 36.5 SECONDS ( 0.6 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 93.04% ..... DONE WITH MP2 2DM SORTING..... CPU TIME: STEP = 0.42 , TOTAL = 34.4 SECONDS ( 0.6 MIN) WALL CLOCK TIME: STEP = 2.98 , TOTAL = 39.5 SECONDS ( 0.7 MIN) CPU UTILIZATION: STEP = 14.08%, TOTAL = 87.08% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.26 , TOTAL = 34.6 SECONDS ( 0.6 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 39.7 SECONDS ( 0.7 MIN) CPU UTILIZATION: STEP = 98.99%, TOTAL = 87.16% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.70 , TOTAL = 35.3 SECONDS ( 0.6 MIN) WALL CLOCK TIME: STEP = 0.70 , TOTAL = 40.4 SECONDS ( 0.7 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 87.38% ANGLE TO PREVIOUS OPTIMIZATION POINT IS 124.180 LINEAR INTERPOLATION GIVES ANGLE 129.040 CURRENT OPTIMIZATION POINT : ENERGY = -131.0242257 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0015685 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 2.106 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0034107 BOHR CONSTRAINED OPTIMIZATION POINT 3 FOR PATH POINT 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -1.2171852921 2.3850149903 -0.0130884326 H 1.0 -1.9038712810 0.4657030856 -1.3471113777 H 1.0 -2.6126223752 -0.8113949104 1.3693043423 H 1.0 -1.6150817771 -1.5971113076 0.1157067148 C 6.0 -1.9334876861 0.3938647178 -0.2672953028 C 6.0 -2.4190624825 -0.8755106660 0.3016386598 C 6.0 -1.3385628743 1.4228413654 0.4694503639 H 1.0 -1.4916671415 1.4365943010 1.5411364129 H 1.0 -0.2890862019 0.8396488992 0.2382370176 H 1.0 -3.3032331007 -1.2181748292 -0.2382977055 BR 35.0 0.9683844238 -0.5446322093 -0.7663351448 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.07 , TOTAL = 35.4 SECONDS ( 0.6 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 40.5 SECONDS ( 0.7 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 87.41% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.01 , TOTAL = 35.4 SECONDS ( 0.6 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 40.5 SECONDS ( 0.7 MIN) CPU UTILIZATION: STEP = 97.12%, TOTAL = 87.41% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -130.715119565 -130.715119565 0.000979592 0.000141490 2680468 50485 2 1 0 -130.715120908 -0.000001342 0.000500293 0.000079553 2404539 131968 3 2 0 -130.715121115 -0.000000207 0.000118741 0.000025875 2350512 147517 4 3 0 -130.715121146 -0.000000031 0.000089642 0.000011999 2252972 173873 5 4 0 -130.715121156 -0.000000010 0.000017598 0.000003448 2213944 183647 6 5 0 -130.715121158 -0.000000002 0.000007546 0.000001305 2041027 226550 7 6 0 -130.715121154 0.000000004 0.000003002 0.000000482 1904964 254113 8 7 0 -130.715121154 0.000000000 0.000001053 0.000000133 1660193 309208 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 2.6 SECONDS ( 0.3 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.5, LAST ITERATION= 0.2 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -130.7151211537 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 2.66 , TOTAL = 38.1 SECONDS ( 0.6 MIN) WALL CLOCK TIME: STEP = 2.67 , TOTAL = 43.2 SECONDS ( 0.7 MIN) CPU UTILIZATION: STEP = 99.70%, TOTAL = 88.17% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -130.7151211537 E(1)= 0.0 E(2)= -0.3091082269 E(MP2)= -131.0242293807 ..... DONE WITH MP2 ENERGY ..... CPU TIME: STEP = 0.92 , TOTAL = 39.0 SECONDS ( 0.6 MIN) WALL CLOCK TIME: STEP = 0.92 , TOTAL = 44.1 SECONDS ( 0.7 MIN) CPU UTILIZATION: STEP = 99.75%, TOTAL = 88.41% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... CPU TIME: STEP = 6.63 , TOTAL = 45.6 SECONDS ( 0.8 MIN) WALL CLOCK TIME: STEP = 6.63 , TOTAL = 50.7 SECONDS ( 0.8 MIN) CPU UTILIZATION: STEP = 99.94%, TOTAL = 89.92% ..... DONE WITH MP2 2DM ..... CPU TIME: STEP = 0.28 , TOTAL = 45.9 SECONDS ( 0.8 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 51.0 SECONDS ( 0.9 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 89.98% ..... DONE WITH MP2 2DM SORTING..... CPU TIME: STEP = 0.43 , TOTAL = 46.3 SECONDS ( 0.8 MIN) WALL CLOCK TIME: STEP = 2.88 , TOTAL = 53.9 SECONDS ( 0.9 MIN) CPU UTILIZATION: STEP = 14.92%, TOTAL = 85.96% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.26 , TOTAL = 46.6 SECONDS ( 0.8 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 54.2 SECONDS ( 0.9 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 86.03% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.70 , TOTAL = 47.3 SECONDS ( 0.8 MIN) WALL CLOCK TIME: STEP = 0.70 , TOTAL = 54.9 SECONDS ( 0.9 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 86.22% WARNING! POSITIVE DEFINITENESS ENDANGERED IN BFGS UPDATE OF HESSIAN. THIS MAY CAUSE TROUBLE LATER.... ANGLE TO PREVIOUS OPTIMIZATION POINT IS 2.106 LINEAR INTERPOLATION GIVES ANGLE 3.445 CURRENT OPTIMIZATION POINT : ENERGY = -131.0242294 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0007928 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 131.900 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.1779408 BOHR CONSTRAINED OPTIMIZATION POINT 4 FOR PATH POINT 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -1.2187958707 2.3799058809 -0.0115938746 H 1.0 -1.9006902556 0.4645212011 -1.3310594804 H 1.0 -2.6081182542 -0.8117693395 1.3484592977 H 1.0 -1.6222007521 -1.5791043875 0.1146090133 C 6.0 -1.9313909472 0.3948135851 -0.2670554304 C 6.0 -2.4194358082 -0.8766117891 0.3025985905 C 6.0 -1.3348466432 1.4193075485 0.4679037868 H 1.0 -1.4892250630 1.4359942700 1.5343445882 H 1.0 -0.3676941960 0.8720650653 0.2492764661 H 1.0 -3.2895753761 -1.2099270339 -0.2313050517 BR 35.0 0.9683688999 -0.5447281950 -0.7663698199 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.07 , TOTAL = 47.4 SECONDS ( 0.8 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 54.9 SECONDS ( 0.9 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 86.24% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.01 , TOTAL = 47.4 SECONDS ( 0.8 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 54.9 SECONDS ( 0.9 MIN) CPU UTILIZATION: STEP = 98.11%, TOTAL = 86.24% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -130.712214971 -130.712214971 0.016059988 0.009163456 2683461 49374 2 1 0 -130.714753329 -0.002538359 0.011826167 0.002532478 2590332 79651 3 2 0 -130.715096422 -0.000343092 0.005411996 0.001425619 2561926 88293 4 3 0 -130.715159897 -0.000063476 0.005206591 0.000652174 2520428 101465 5 4 0 -130.715177707 -0.000017809 0.000997418 0.000162008 2505406 106803 6 5 0 -130.715178828 -0.000001122 0.000345609 0.000056704 2423472 127745 7 6 0 -130.715178979 -0.000000151 0.000073137 0.000016326 2357153 144532 8 7 0 -130.715178995 -0.000000016 0.000048730 0.000006909 2218181 179276 9 8 0 -130.715178998 -0.000000003 0.000008725 0.000001804 2133378 199871 10 9 0 -130.715178994 0.000000005 0.000003380 0.000000740 1954074 241751 11 10 0 -130.715178993 0.000000000 0.000000855 0.000000206 2149782 195003 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.1 SECONDS ( 0.4 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.5, LAST ITERATION= 0.3 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -130.7151789934 AFTER 11 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 4.13 , TOTAL = 51.5 SECONDS ( 0.9 MIN) WALL CLOCK TIME: STEP = 4.14 , TOTAL = 59.1 SECONDS ( 1.0 MIN) CPU UTILIZATION: STEP = 99.70%, TOTAL = 87.18% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -130.7151789934 E(1)= 0.0 E(2)= -0.3034563971 E(MP2)= -131.0186353905 ..... DONE WITH MP2 ENERGY ..... CPU TIME: STEP = 0.93 , TOTAL = 52.4 SECONDS ( 0.9 MIN) WALL CLOCK TIME: STEP = 0.93 , TOTAL = 60.0 SECONDS ( 1.0 MIN) CPU UTILIZATION: STEP = 99.72%, TOTAL = 87.38% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 16 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... CPU TIME: STEP = 7.99 , TOTAL = 60.4 SECONDS ( 1.0 MIN) WALL CLOCK TIME: STEP = 8.00 , TOTAL = 68.0 SECONDS ( 1.1 MIN) CPU UTILIZATION: STEP = 99.89%, TOTAL = 88.85% ..... DONE WITH MP2 2DM ..... CPU TIME: STEP = 0.28 , TOTAL = 60.7 SECONDS ( 1.0 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 68.3 SECONDS ( 1.1 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 88.90% ..... DONE WITH MP2 2DM SORTING..... CPU TIME: STEP = 0.41 , TOTAL = 61.1 SECONDS ( 1.0 MIN) WALL CLOCK TIME: STEP = 2.84 , TOTAL = 71.1 SECONDS ( 1.2 MIN) CPU UTILIZATION: STEP = 14.42%, TOTAL = 85.92% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.25 , TOTAL = 61.4 SECONDS ( 1.0 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 71.4 SECONDS ( 1.2 MIN) CPU UTILIZATION: STEP = 97.34%, TOTAL = 85.96% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.70 , TOTAL = 62.1 SECONDS ( 1.0 MIN) WALL CLOCK TIME: STEP = 0.70 , TOTAL = 72.1 SECONDS ( 1.2 MIN) CPU UTILIZATION: STEP = 99.77%, TOTAL = 86.10% ANGLE TO PREVIOUS OPTIMIZATION POINT IS 131.900 LINEAR INTERPOLATION GIVES ANGLE -4.947 CURRENT OPTIMIZATION POINT : ENERGY = -131.0186354 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0211306 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 4.134 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0061723 BOHR ......ENERGY IS GOING UP...... CONSTRAINED OPTIMIZATION POINT 5 FOR PATH POINT 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -1.2173050202 2.3851938494 -0.0131652100 H 1.0 -1.9040414974 0.4658651613 -1.3476500771 H 1.0 -2.6126471189 -0.8113633497 1.3699926429 H 1.0 -1.6146004412 -1.5973584340 0.1154813152 C 6.0 -1.9334555742 0.3937860181 -0.2672743608 C 6.0 -2.4190419691 -0.8754264732 0.3016148505 C 6.0 -1.3384841219 1.4228499336 0.4694775258 H 1.0 -1.4916581135 1.4365695501 1.5413495775 H 1.0 -0.2889269902 0.8400698476 0.2386130375 H 1.0 -3.3037013606 -1.2183026927 -0.2386004777 BR 35.0 0.9683686888 -0.5446401866 -0.7663414160 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.07 , TOTAL = 62.1 SECONDS ( 1.0 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 72.1 SECONDS ( 1.2 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 86.12% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.02 , TOTAL = 62.1 SECONDS ( 1.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 72.2 SECONDS ( 1.2 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 86.13% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -130.712153866 -130.712153866 0.015755752 0.007521397 2680606 50473 2 1 0 -130.714648720 -0.002494855 0.011868620 0.002351788 2585727 81266 3 2 0 -130.715005192 -0.000356471 0.006413894 0.001411307 2555607 90554 4 3 0 -130.715071927 -0.000066735 0.005237218 0.000673741 2519550 101817 5 4 0 -130.715088930 -0.000017003 0.000885919 0.000136211 2500812 107803 6 5 0 -130.715090065 -0.000001135 0.000363029 0.000039420 2415771 130832 7 6 0 -130.715090207 -0.000000142 0.000132517 0.000015529 2347875 147460 8 7 0 -130.715090213 -0.000000007 0.000052408 0.000007356 2216472 179423 9 8 0 -130.715090215 -0.000000002 0.000011938 0.000001694 2125747 201810 10 9 0 -130.715090221 -0.000000006 0.000004160 0.000000394 1971898 237899 11 10 0 -130.715090219 0.000000002 0.000000857 0.000000099 1795895 274570 12 11 0 -130.715090228 -0.000000008 0.000000338 0.000000036 1533734 330227 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.2 SECONDS ( 0.3 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.5, LAST ITERATION= 0.2 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -130.7150902278 AFTER 12 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 4.24 , TOTAL = 66.4 SECONDS ( 1.1 MIN) WALL CLOCK TIME: STEP = 4.25 , TOTAL = 76.4 SECONDS ( 1.3 MIN) CPU UTILIZATION: STEP = 99.86%, TOTAL = 86.89% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -130.7150902278 E(1)= 0.0 E(2)= -0.3091392925 E(MP2)= -131.0242295203 ..... DONE WITH MP2 ENERGY ..... CPU TIME: STEP = 0.90 , TOTAL = 67.3 SECONDS ( 1.1 MIN) WALL CLOCK TIME: STEP = 0.90 , TOTAL = 77.3 SECONDS ( 1.3 MIN) CPU UTILIZATION: STEP = 99.56%, TOTAL = 87.04% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 16 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... CPU TIME: STEP = 7.94 , TOTAL = 75.2 SECONDS ( 1.3 MIN) WALL CLOCK TIME: STEP = 7.95 , TOTAL = 85.3 SECONDS ( 1.4 MIN) CPU UTILIZATION: STEP = 99.91%, TOTAL = 88.24% ..... DONE WITH MP2 2DM ..... CPU TIME: STEP = 0.28 , TOTAL = 75.5 SECONDS ( 1.3 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 85.5 SECONDS ( 1.4 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 88.28% ..... DONE WITH MP2 2DM SORTING..... CPU TIME: STEP = 0.47 , TOTAL = 76.0 SECONDS ( 1.3 MIN) WALL CLOCK TIME: STEP = 2.81 , TOTAL = 88.3 SECONDS ( 1.5 MIN) CPU UTILIZATION: STEP = 16.71%, TOTAL = 86.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.26 , TOTAL = 76.2 SECONDS ( 1.3 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 88.6 SECONDS ( 1.5 MIN) CPU UTILIZATION: STEP = 98.93%, TOTAL = 86.04% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.69 , TOTAL = 76.9 SECONDS ( 1.3 MIN) WALL CLOCK TIME: STEP = 0.70 , TOTAL = 89.3 SECONDS ( 1.5 MIN) CPU UTILIZATION: STEP = 98.77%, TOTAL = 86.14% ANGLE TO PREVIOUS OPTIMIZATION POINT IS 4.134 LINEAR INTERPOLATION GIVES ANGLE 4.107 CURRENT OPTIMIZATION POINT : ENERGY = -131.0242295 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0008735 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 139.899 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.1830353 BOHR CONSTRAINED OPTIMIZATION POINT 6 FOR PATH POINT 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -1.2266111331 2.3781204501 -0.0122600823 H 1.0 -1.9074996425 0.4658747551 -1.3233129366 H 1.0 -2.6073044938 -0.8141595578 1.3380130265 H 1.0 -1.6262400299 -1.5690199970 0.1145874329 C 6.0 -1.9294405439 0.3916903957 -0.2694608939 C 6.0 -2.4205731029 -0.8766475678 0.3031109680 C 6.0 -1.3362644078 1.4227372311 0.4704452673 H 1.0 -1.5003350624 1.4384061153 1.5318539270 H 1.0 -0.3435790478 0.8851388398 0.2651847513 H 1.0 -3.2821882557 -1.2088888888 -0.2259816466 BR 35.0 0.9684309069 -0.5450739268 -0.7666653488 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.08 , TOTAL = 77.0 SECONDS ( 1.3 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 89.4 SECONDS ( 1.5 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 86.17% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.00 , TOTAL = 77.0 SECONDS ( 1.3 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 89.4 SECONDS ( 1.5 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 86.16% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -130.712571279 -130.712571279 0.014422635 0.008050066 2683025 49350 2 1 0 -130.715072317 -0.002501038 0.010928604 0.002734312 2592020 78657 3 2 0 -130.715458588 -0.000386271 0.006862630 0.001552636 2565565 87372 4 3 0 -130.715540536 -0.000081948 0.005638695 0.000679334 2530129 98636 5 4 0 -130.715561836 -0.000021300 0.000960495 0.000140632 2511061 105256 6 5 0 -130.715563005 -0.000001169 0.000361461 0.000058985 2424876 127035 7 6 0 -130.715563163 -0.000000158 0.000067680 0.000013478 2361030 143197 8 7 0 -130.715563178 -0.000000015 0.000037185 0.000005763 2221191 177454 9 8 0 -130.715563181 -0.000000003 0.000008101 0.000001458 2119985 201922 10 9 0 -130.715563180 0.000000001 0.000004260 0.000000678 1945713 242808 11 10 0 -130.715563174 0.000000005 0.000001221 0.000000221 1799056 275257 12 11 0 -130.715563174 0.000000001 0.000000273 0.000000052 1975932 234019 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.3 SECONDS ( 0.4 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.5, LAST ITERATION= 0.3 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -130.7155631736 AFTER 12 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 4.36 , TOTAL = 81.4 SECONDS ( 1.4 MIN) WALL CLOCK TIME: STEP = 4.35 , TOTAL = 93.7 SECONDS ( 1.6 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 86.81% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -130.7155631736 E(1)= 0.0 E(2)= -0.3027320199 E(MP2)= -131.0182951935 ..... DONE WITH MP2 ENERGY ..... CPU TIME: STEP = 0.90 , TOTAL = 82.3 SECONDS ( 1.4 MIN) WALL CLOCK TIME: STEP = 0.91 , TOTAL = 94.6 SECONDS ( 1.6 MIN) CPU UTILIZATION: STEP = 99.13%, TOTAL = 86.93% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 16 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... CPU TIME: STEP = 7.98 , TOTAL = 90.3 SECONDS ( 1.5 MIN) WALL CLOCK TIME: STEP = 7.98 , TOTAL = 102.6 SECONDS ( 1.7 MIN) CPU UTILIZATION: STEP = 99.97%, TOTAL = 87.94% ..... DONE WITH MP2 2DM ..... CPU TIME: STEP = 0.27 , TOTAL = 90.5 SECONDS ( 1.5 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 102.9 SECONDS ( 1.7 MIN) CPU UTILIZATION: STEP = 98.57%, TOTAL = 87.97% ..... DONE WITH MP2 2DM SORTING..... CPU TIME: STEP = 0.48 , TOTAL = 91.0 SECONDS ( 1.5 MIN) WALL CLOCK TIME: STEP = 3.04 , TOTAL = 105.9 SECONDS ( 1.8 MIN) CPU UTILIZATION: STEP = 15.80%, TOTAL = 85.90% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.25 , TOTAL = 91.3 SECONDS ( 1.5 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 106.2 SECONDS ( 1.8 MIN) CPU UTILIZATION: STEP = 97.80%, TOTAL = 85.93% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.71 , TOTAL = 92.0 SECONDS ( 1.5 MIN) WALL CLOCK TIME: STEP = 0.70 , TOTAL = 106.9 SECONDS ( 1.8 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 86.03% ANGLE TO PREVIOUS OPTIMIZATION POINT IS 139.899 LINEAR INTERPOLATION GIVES ANGLE 198.046 INTERPOLATION TOO FAR FROM END POINTS. ACUT = 5.000 SKIPPING INTERPOLATION THIS STEP CURRENT OPTIMIZATION POINT : ENERGY = -131.0182952 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0202622 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 139.089 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.1825925 BOHR ......ENERGY IS GOING UP...... CONSTRAINED OPTIMIZATION POINT 7 FOR PATH POINT 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -1.2173853181 2.3851064949 -0.0131344861 H 1.0 -1.9041081557 0.4658472716 -1.3473918048 H 1.0 -2.6126490771 -0.8114007895 1.3696626660 H 1.0 -1.6148270930 -1.5971576773 0.1155787679 C 6.0 -1.9334228445 0.3937771677 -0.2673087656 C 6.0 -2.4190709359 -0.8754514289 0.3016299314 C 6.0 -1.3385321275 1.4229047487 0.4695185836 H 1.0 -1.4918808732 1.4366321411 1.5412405965 H 1.0 -0.2885358678 0.8401361945 0.2387451496 H 1.0 -3.3034694719 -1.2182620455 -0.2384226317 BR 35.0 0.9683751007 -0.5446462884 -0.7663480085 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.07 , TOTAL = 92.0 SECONDS ( 1.5 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 107.0 SECONDS ( 1.8 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 86.04% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.01 , TOTAL = 92.0 SECONDS ( 1.5 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 107.0 SECONDS ( 1.8 MIN) CPU UTILIZATION: STEP = 97.36%, TOTAL = 86.04% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -130.712148521 -130.712148521 0.015008589 0.007410105 2680635 50474 2 1 0 -130.714606497 -0.002457977 0.011012775 0.002418338 2586901 80582 3 2 0 -130.715002699 -0.000396202 0.007050931 0.001555151 2559028 89763 4 3 0 -130.715086765 -0.000084066 0.005090119 0.000672353 2528010 99529 5 4 0 -130.715105333 -0.000018568 0.000905063 0.000130373 2503682 106999 6 5 0 -130.715106417 -0.000001084 0.000356903 0.000045392 2415639 130156 7 6 0 -130.715106534 -0.000000117 0.000096645 0.000014264 2345404 147273 8 7 0 -130.715106542 -0.000000007 0.000034997 0.000006593 2206871 180404 9 8 0 -130.715106546 -0.000000004 0.000008622 0.000001846 2110367 204156 10 9 0 -130.715106549 -0.000000004 0.000003154 0.000000396 1954948 241071 11 10 0 -130.715106553 -0.000000003 0.000001190 0.000000115 1781326 276779 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.0 SECONDS ( 0.4 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.5, LAST ITERATION= 0.2 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -130.7151065525 AFTER 11 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 4.04 , TOTAL = 96.1 SECONDS ( 1.6 MIN) WALL CLOCK TIME: STEP = 4.05 , TOTAL = 111.0 SECONDS ( 1.9 MIN) CPU UTILIZATION: STEP = 99.86%, TOTAL = 86.55% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -130.7151065525 E(1)= 0.0 E(2)= -0.3091235732 E(MP2)= -131.0242301257 ..... DONE WITH MP2 ENERGY ..... CPU TIME: STEP = 0.91 , TOTAL = 97.0 SECONDS ( 1.6 MIN) WALL CLOCK TIME: STEP = 0.91 , TOTAL = 111.9 SECONDS ( 1.9 MIN) CPU UTILIZATION: STEP = 99.65%, TOTAL = 86.65% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 15 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... CPU TIME: STEP = 7.50 , TOTAL = 104.5 SECONDS ( 1.7 MIN) WALL CLOCK TIME: STEP = 7.50 , TOTAL = 119.4 SECONDS ( 2.0 MIN) CPU UTILIZATION: STEP = 99.95%, TOTAL = 87.49% ..... DONE WITH MP2 2DM ..... CPU TIME: STEP = 0.27 , TOTAL = 104.8 SECONDS ( 1.7 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 119.7 SECONDS ( 2.0 MIN) CPU UTILIZATION: STEP = 98.48%, TOTAL = 87.51% ..... DONE WITH MP2 2DM SORTING..... CPU TIME: STEP = 0.48 , TOTAL = 105.2 SECONDS ( 1.8 MIN) WALL CLOCK TIME: STEP = 3.12 , TOTAL = 122.8 SECONDS ( 2.0 MIN) CPU UTILIZATION: STEP = 15.38%, TOTAL = 85.68% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.26 , TOTAL = 105.5 SECONDS ( 1.8 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 123.1 SECONDS ( 2.1 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 85.71% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.70 , TOTAL = 106.2 SECONDS ( 1.8 MIN) WALL CLOCK TIME: STEP = 0.70 , TOTAL = 123.8 SECONDS ( 2.1 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 85.79% ANGLE TO PREVIOUS OPTIMIZATION POINT IS 139.089 LINEAR INTERPOLATION GIVES ANGLE -336.416 INTERPOLATION TOO FAR FROM END POINTS. ACUT = 5.000 SKIPPING INTERPOLATION THIS STEP CURRENT OPTIMIZATION POINT : ENERGY = -131.0242301 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0003771 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 0.396 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0006469 BOHR CONSTRAINED OPTIMIZATION POINT 8 FOR PATH POINT 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -1.2174070120 2.3853001254 -0.0131605188 H 1.0 -1.9039808673 0.4657667481 -1.3473788777 H 1.0 -2.6126029004 -0.8113872574 1.3695459049 H 1.0 -1.6148666619 -1.5972500665 0.1156078726 C 6.0 -1.9334379598 0.3937981059 -0.2673019766 C 6.0 -2.4190645487 -0.8754540691 0.3016355419 C 6.0 -1.3385286397 1.4228835542 0.4695058422 H 1.0 -1.4919025699 1.4366716933 1.5413835201 H 1.0 -0.2885894962 0.8401462769 0.2387712976 H 1.0 -3.3034370934 -1.2182595827 -0.2384371353 BR 35.0 0.9683750131 -0.5446469506 -0.7663486436 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.07 , TOTAL = 106.3 SECONDS ( 1.8 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 123.9 SECONDS ( 2.1 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 85.80% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.00 , TOTAL = 106.3 SECONDS ( 1.8 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 123.9 SECONDS ( 2.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 85.80% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -130.715105549 -130.715105549 0.000064140 0.000028693 2680447 50498 2 1 0 -130.715105568 -0.000000019 0.000013369 0.000005710 2195399 181110 3 2 0 -130.715105571 -0.000000002 0.000006034 0.000002599 2091608 206443 4 3 0 -130.715105571 0.000000000 0.000004966 0.000000867 1908245 246828 5 4 0 -130.715105567 0.000000004 0.000001115 0.000000320 1766623 281480 6 5 0 -130.715105566 0.000000001 0.000000391 0.000000098 1537124 335191 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.8 SECONDS ( 0.3 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.5, LAST ITERATION= 0.2 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -130.7151055658 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 1.81 , TOTAL = 108.1 SECONDS ( 1.8 MIN) WALL CLOCK TIME: STEP = 1.82 , TOTAL = 125.7 SECONDS ( 2.1 MIN) CPU UTILIZATION: STEP = 99.53%, TOTAL = 86.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -130.7151055658 E(1)= 0.0 E(2)= -0.3091246091 E(MP2)= -131.0242301748 ..... DONE WITH MP2 ENERGY ..... CPU TIME: STEP = 0.91 , TOTAL = 109.0 SECONDS ( 1.8 MIN) WALL CLOCK TIME: STEP = 0.91 , TOTAL = 126.6 SECONDS ( 2.1 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 86.10% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... CPU TIME: STEP = 5.30 , TOTAL = 114.3 SECONDS ( 1.9 MIN) WALL CLOCK TIME: STEP = 5.30 , TOTAL = 131.9 SECONDS ( 2.2 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 86.66% ..... DONE WITH MP2 2DM ..... CPU TIME: STEP = 0.27 , TOTAL = 114.6 SECONDS ( 1.9 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 132.2 SECONDS ( 2.2 MIN) CPU UTILIZATION: STEP = 98.46%, TOTAL = 86.68% ..... DONE WITH MP2 2DM SORTING..... CPU TIME: STEP = 0.48 , TOTAL = 115.0 SECONDS ( 1.9 MIN) WALL CLOCK TIME: STEP = 2.90 , TOTAL = 135.1 SECONDS ( 2.3 MIN) CPU UTILIZATION: STEP = 16.57%, TOTAL = 85.18% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.25 , TOTAL = 115.3 SECONDS ( 1.9 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 135.3 SECONDS ( 2.3 MIN) CPU UTILIZATION: STEP = 97.16%, TOTAL = 85.20% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.70 , TOTAL = 116.0 SECONDS ( 1.9 MIN) WALL CLOCK TIME: STEP = 0.70 , TOTAL = 136.0 SECONDS ( 2.3 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 85.28% ANGLE TO PREVIOUS OPTIMIZATION POINT IS 0.396 LINEAR INTERPOLATION GIVES ANGLE 0.264 CURRENT OPTIMIZATION POINT : ENERGY = -131.0242302 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0003316 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 0.130 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0002103 BOHR CONSTRAINED OPTIMIZATION POINT 9 FOR PATH POINT 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -1.2174177064 2.3852344210 -0.0131495259 H 1.0 -1.9040236534 0.4657875075 -1.3473452247 H 1.0 -2.6126081990 -0.8113952309 1.3695371454 H 1.0 -1.6148763234 -1.5971893421 0.1155998342 C 6.0 -1.9334304025 0.3937855040 -0.2673105140 C 6.0 -2.4190684877 -0.8754549016 0.3016355890 C 6.0 -1.3385335906 1.4228973529 0.4695145567 H 1.0 -1.4919075887 1.4366633455 1.5413285844 H 1.0 -0.2885099910 0.8401545631 0.2387903244 H 1.0 -3.3034132011 -1.2182477250 -0.2384145504 BR 35.0 0.9683748334 -0.5446472563 -0.7663488632 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.07 , TOTAL = 116.1 SECONDS ( 1.9 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 136.1 SECONDS ( 2.3 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 85.29% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.01 , TOTAL = 116.1 SECONDS ( 1.9 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 136.1 SECONDS ( 2.3 MIN) CPU UTILIZATION: STEP = 97.22%, TOTAL = 85.29% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -130.715107895 -130.715107895 0.000029481 0.000017568 2680452 50495 2 1 0 -130.715107897 -0.000000002 0.000009811 0.000002205 2115588 199317 3 2 0 -130.715107894 0.000000003 0.000002430 0.000000757 1978561 233074 4 3 0 -130.715107894 0.000000000 0.000002546 0.000000218 1745748 285207 ---------------- ENERGY CONVERGED ---------------- TIME TO FORM FOCK OPERATORS= 1.3 SECONDS ( 0.3 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.5, LAST ITERATION= 0.2 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -130.7151078939 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 1.31 , TOTAL = 117.4 SECONDS ( 2.0 MIN) WALL CLOCK TIME: STEP = 1.31 , TOTAL = 137.4 SECONDS ( 2.3 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 85.43% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -130.7151078939 E(1)= 0.0 E(2)= -0.3091222055 E(MP2)= -131.0242300995 ..... DONE WITH MP2 ENERGY ..... CPU TIME: STEP = 0.91 , TOTAL = 118.3 SECONDS ( 2.0 MIN) WALL CLOCK TIME: STEP = 0.91 , TOTAL = 138.3 SECONDS ( 2.3 MIN) CPU UTILIZATION: STEP = 99.86%, TOTAL = 85.53% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... CPU TIME: STEP = 5.30 , TOTAL = 123.6 SECONDS ( 2.1 MIN) WALL CLOCK TIME: STEP = 5.31 , TOTAL = 143.6 SECONDS ( 2.4 MIN) CPU UTILIZATION: STEP = 99.80%, TOTAL = 86.06% ..... DONE WITH MP2 2DM ..... CPU TIME: STEP = 0.27 , TOTAL = 123.9 SECONDS ( 2.1 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 143.9 SECONDS ( 2.4 MIN) CPU UTILIZATION: STEP = 97.71%, TOTAL = 86.08% ..... DONE WITH MP2 2DM SORTING..... CPU TIME: STEP = 0.42 , TOTAL = 124.3 SECONDS ( 2.1 MIN) WALL CLOCK TIME: STEP = 2.88 , TOTAL = 146.8 SECONDS ( 2.4 MIN) CPU UTILIZATION: STEP = 14.60%, TOTAL = 84.68% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.25 , TOTAL = 124.5 SECONDS ( 2.1 MIN) WALL CLOCK TIME: STEP = 0.25 , TOTAL = 147.0 SECONDS ( 2.5 MIN) CPU UTILIZATION: STEP = 99.12%, TOTAL = 84.70% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.71 , TOTAL = 125.2 SECONDS ( 2.1 MIN) WALL CLOCK TIME: STEP = 0.70 , TOTAL = 147.7 SECONDS ( 2.5 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 84.78% ANGLE TO PREVIOUS OPTIMIZATION POINT IS 0.130 LINEAR INTERPOLATION GIVES ANGLE 0.104 CURRENT OPTIMIZATION POINT : ENERGY = -131.0242301 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0003042 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 0.031 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0000505 BOHR ......ENERGY IS GOING UP...... CONSTRAINED OPTIMIZATION POINT 10 FOR PATH POINT 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -1.2174193750 2.3852325304 -0.0131414436 H 1.0 -1.9040061042 0.4657790164 -1.3473518228 H 1.0 -2.6126092021 -0.8113920054 1.3695493109 H 1.0 -1.6148785819 -1.5972031440 0.1156026503 C 6.0 -1.9334327715 0.3937881811 -0.2673088713 C 6.0 -2.4190666648 -0.8754551762 0.3016346047 C 6.0 -1.3385328709 1.4228968884 0.4695138243 H 1.0 -1.4919062774 1.4366660036 1.5413243816 H 1.0 -0.2885236175 0.8401530765 0.2387876956 H 1.0 -3.3034183383 -1.2182492698 -0.2384200700 BR 35.0 0.9683748687 -0.5446472786 -0.7663489045 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.07 , TOTAL = 125.3 SECONDS ( 2.1 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 147.8 SECONDS ( 2.5 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 84.79% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.00 , TOTAL = 125.3 SECONDS ( 2.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 147.8 SECONDS ( 2.5 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 84.78% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -130.715107790 -130.715107790 0.000004974 0.000002131 2680452 50495 2 1 0 -130.715107791 -0.000000001 0.000001514 0.000000710 1889911 252884 3 2 0 -130.715107788 0.000000003 0.000000546 0.000000208 1736803 289742 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.3 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.5, LAST ITERATION= 0.2 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -130.7151077879 AFTER 3 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.99 , TOTAL = 126.3 SECONDS ( 2.1 MIN) WALL CLOCK TIME: STEP = 1.00 , TOTAL = 148.8 SECONDS ( 2.5 MIN) CPU UTILIZATION: STEP = 99.33%, TOTAL = 84.88% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -130.7151077879 E(1)= 0.0 E(2)= -0.3091223805 E(MP2)= -131.0242301684 ..... DONE WITH MP2 ENERGY ..... CPU TIME: STEP = 0.94 , TOTAL = 127.2 SECONDS ( 2.1 MIN) WALL CLOCK TIME: STEP = 0.94 , TOTAL = 149.7 SECONDS ( 2.5 MIN) CPU UTILIZATION: STEP = 99.83%, TOTAL = 84.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 8 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... CPU TIME: STEP = 4.43 , TOTAL = 131.7 SECONDS ( 2.2 MIN) WALL CLOCK TIME: STEP = 4.43 , TOTAL = 154.2 SECONDS ( 2.6 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 85.41% ..... DONE WITH MP2 2DM ..... CPU TIME: STEP = 0.28 , TOTAL = 131.9 SECONDS ( 2.2 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 154.4 SECONDS ( 2.6 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 85.43% ..... DONE WITH MP2 2DM SORTING..... CPU TIME: STEP = 0.43 , TOTAL = 132.4 SECONDS ( 2.2 MIN) WALL CLOCK TIME: STEP = 3.00 , TOTAL = 157.4 SECONDS ( 2.6 MIN) CPU UTILIZATION: STEP = 14.35%, TOTAL = 84.08% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.26 , TOTAL = 132.6 SECONDS ( 2.2 MIN) WALL CLOCK TIME: STEP = 0.25 , TOTAL = 157.7 SECONDS ( 2.6 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 84.11% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.69 , TOTAL = 133.3 SECONDS ( 2.2 MIN) WALL CLOCK TIME: STEP = 0.70 , TOTAL = 158.4 SECONDS ( 2.6 MIN) CPU UTILIZATION: STEP = 98.89%, TOTAL = 84.18% ANGLE TO PREVIOUS OPTIMIZATION POINT IS 0.031 LINEAR INTERPOLATION GIVES ANGLE 0.028 CURRENT OPTIMIZATION POINT : ENERGY = -131.0242302 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0003032 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 0.002 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0000027 BOHR CONSTRAINED OPTIMIZATION POINT 11 FOR PATH POINT 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -1.2174194604 2.3852328009 -0.0131421628 H 1.0 -1.9040079212 0.4657799284 -1.3473522563 H 1.0 -2.6126092220 -0.8113922072 1.3695494453 H 1.0 -1.6148777930 -1.5972024359 0.1156022777 C 6.0 -1.9334325128 0.3937879732 -0.2673088979 C 6.0 -2.4190667672 -0.8754550924 0.3016346127 C 6.0 -1.3385328878 1.4228968579 0.4695138238 H 1.0 -1.4919064318 1.4366657717 1.5413249351 H 1.0 -0.2885227798 0.8401535730 0.2387881012 H 1.0 -3.3034186121 -1.2182494472 -0.2384200554 BR 35.0 0.9683748567 -0.5446472778 -0.7663488963 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.07 , TOTAL = 133.4 SECONDS ( 2.2 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 158.5 SECONDS ( 2.6 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 84.19% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.01 , TOTAL = 133.4 SECONDS ( 2.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 158.5 SECONDS ( 2.6 MIN) CPU UTILIZATION: STEP = 94.22%, TOTAL = 84.19% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -130.715107753 -130.715107753 0.000000883 0.000000131 2680452 50495 2 1 0 -130.715107752 0.000000001 0.000000198 0.000000032 1357946 369369 3 2 0 -130.715107750 0.000000002 0.000000093 0.000000013 1103769 416788 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.8 SECONDS ( 0.3 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.5, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -130.7151077497 AFTER 3 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.78 , TOTAL = 134.2 SECONDS ( 2.2 MIN) WALL CLOCK TIME: STEP = 0.79 , TOTAL = 159.3 SECONDS ( 2.7 MIN) CPU UTILIZATION: STEP = 99.22%, TOTAL = 84.26% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -130.7151077497 E(1)= 0.0 E(2)= -0.3091224239 E(MP2)= -131.0242301735 ..... DONE WITH MP2 ENERGY ..... CPU TIME: STEP = 0.92 , TOTAL = 135.1 SECONDS ( 2.3 MIN) WALL CLOCK TIME: STEP = 0.91 , TOTAL = 160.2 SECONDS ( 2.7 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 84.36% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 6 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... CPU TIME: STEP = 3.53 , TOTAL = 138.6 SECONDS ( 2.3 MIN) WALL CLOCK TIME: STEP = 3.53 , TOTAL = 163.7 SECONDS ( 2.7 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 84.69% ..... DONE WITH MP2 2DM ..... CPU TIME: STEP = 0.27 , TOTAL = 138.9 SECONDS ( 2.3 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 164.0 SECONDS ( 2.7 MIN) CPU UTILIZATION: STEP = 97.16%, TOTAL = 84.72% ..... DONE WITH MP2 2DM SORTING..... CPU TIME: STEP = 0.49 , TOTAL = 139.4 SECONDS ( 2.3 MIN) WALL CLOCK TIME: STEP = 3.02 , TOTAL = 167.0 SECONDS ( 2.8 MIN) CPU UTILIZATION: STEP = 16.22%, TOTAL = 83.48% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.24 , TOTAL = 139.6 SECONDS ( 2.3 MIN) WALL CLOCK TIME: STEP = 0.25 , TOTAL = 167.2 SECONDS ( 2.8 MIN) CPU UTILIZATION: STEP = 95.75%, TOTAL = 83.50% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.69 , TOTAL = 140.3 SECONDS ( 2.3 MIN) WALL CLOCK TIME: STEP = 0.70 , TOTAL = 167.9 SECONDS ( 2.8 MIN) CPU UTILIZATION: STEP = 98.89%, TOTAL = 83.56% ANGLE TO PREVIOUS OPTIMIZATION POINT IS 0.002 LINEAR INTERPOLATION GIVES ANGLE 0.002 CURRENT OPTIMIZATION POINT : ENERGY = -131.0242302 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0003032 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 0.000 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0000006 BOHR CONSTRAINED OPTIMIZATION POINT 12 FOR PATH POINT 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -1.2174195009 2.3852328572 -0.0131421620 H 1.0 -1.9040076867 0.4657798130 -1.3473523122 H 1.0 -2.6126092434 -0.8113921867 1.3695494688 H 1.0 -1.6148777897 -1.5972024723 0.1156022679 C 6.0 -1.9334324805 0.3937879682 -0.2673088977 C 6.0 -2.4190667669 -0.8754550946 0.3016346179 C 6.0 -1.3385329162 1.4228968824 0.4695138444 H 1.0 -1.4919065718 1.4366658198 1.5413249740 H 1.0 -0.2885227459 0.8401536297 0.2387881639 H 1.0 -3.3034186479 -1.2182494424 -0.2384200824 BR 35.0 0.9683748557 -0.5446472809 -0.7663489006 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.07 , TOTAL = 140.4 SECONDS ( 2.3 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 168.0 SECONDS ( 2.8 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 83.57% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.01 , TOTAL = 140.4 SECONDS ( 2.3 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 168.0 SECONDS ( 2.8 MIN) CPU UTILIZATION: STEP = 97.28%, TOTAL = 83.57% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -130.715107749 -130.715107749 0.000000047 0.000000017 2680452 50495 2 1 0 -130.715107742 0.000000006 0.000000013 0.000000015 475770 518435 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.5 SECONDS ( 0.3 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.5, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -130.7151077424 AFTER 2 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.55 , TOTAL = 141.0 SECONDS ( 2.3 MIN) WALL CLOCK TIME: STEP = 0.54 , TOTAL = 168.6 SECONDS ( 2.8 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 83.63% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -130.7151077424 E(1)= 0.0 E(2)= -0.3091224274 E(MP2)= -131.0242301698 ..... DONE WITH MP2 ENERGY ..... CPU TIME: STEP = 0.90 , TOTAL = 141.9 SECONDS ( 2.4 MIN) WALL CLOCK TIME: STEP = 0.91 , TOTAL = 169.5 SECONDS ( 2.8 MIN) CPU UTILIZATION: STEP = 99.03%, TOTAL = 83.71% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 5 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... CPU TIME: STEP = 3.09 , TOTAL = 144.9 SECONDS ( 2.4 MIN) WALL CLOCK TIME: STEP = 3.09 , TOTAL = 172.6 SECONDS ( 2.9 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 84.00% ..... DONE WITH MP2 2DM ..... CPU TIME: STEP = 0.28 , TOTAL = 145.2 SECONDS ( 2.4 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 172.8 SECONDS ( 2.9 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 84.03% ..... DONE WITH MP2 2DM SORTING..... CPU TIME: STEP = 0.48 , TOTAL = 145.7 SECONDS ( 2.4 MIN) WALL CLOCK TIME: STEP = 2.91 , TOTAL = 175.7 SECONDS ( 2.9 MIN) CPU UTILIZATION: STEP = 16.49%, TOTAL = 82.91% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.25 , TOTAL = 146.0 SECONDS ( 2.4 MIN) WALL CLOCK TIME: STEP = 0.25 , TOTAL = 176.0 SECONDS ( 2.9 MIN) CPU UTILIZATION: STEP = 98.15%, TOTAL = 82.93% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.70 , TOTAL = 146.7 SECONDS ( 2.4 MIN) WALL CLOCK TIME: STEP = 0.70 , TOTAL = 176.7 SECONDS ( 2.9 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 83.00% ANGLE TO PREVIOUS OPTIMIZATION POINT IS 0.000 LINEAR INTERPOLATION GIVES ANGLE 0.000 CURRENT OPTIMIZATION POINT : ENERGY = -131.0242302 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0003032 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 0.000 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0000001 BOHR ......ENERGY IS GOING UP...... CONSTRAINED OPTIMIZATION POINT 13 FOR PATH POINT 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -1.2174195018 2.3852328600 -0.0131421611 H 1.0 -1.9040077018 0.4657798188 -1.3473522894 H 1.0 -2.6126092392 -0.8113921897 1.3695494445 H 1.0 -1.6148777979 -1.5972024778 0.1156022754 C 6.0 -1.9334324830 0.3937879718 -0.2673088989 C 6.0 -2.4190667669 -0.8754550968 0.3016346184 C 6.0 -1.3385329138 1.4228968809 0.4695138435 H 1.0 -1.4919065681 1.4366658197 1.5413249685 H 1.0 -0.2885227468 0.8401536249 0.2387881488 H 1.0 -3.3034186394 -1.2182494433 -0.2384200748 BR 35.0 0.9683748558 -0.5446472808 -0.7663489003 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.07 , TOTAL = 146.7 SECONDS ( 2.4 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 176.8 SECONDS ( 2.9 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 83.01% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.02 , TOTAL = 146.8 SECONDS ( 2.4 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 176.8 SECONDS ( 2.9 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 83.02% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -130.715107750 -130.715107750 0.000000000 0.000000000 2680452 50495 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.5 SECONDS ( 0.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.5, LAST ITERATION= 0.5 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -130.7151077497 AFTER 1 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.47 , TOTAL = 147.2 SECONDS ( 2.5 MIN) WALL CLOCK TIME: STEP = 0.48 , TOTAL = 177.3 SECONDS ( 3.0 MIN) CPU UTILIZATION: STEP = 98.24%, TOTAL = 83.06% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -130.7151077497 E(1)= 0.0 E(2)= -0.3091224271 E(MP2)= -131.0242301768 ..... DONE WITH MP2 ENERGY ..... CPU TIME: STEP = 0.92 , TOTAL = 148.1 SECONDS ( 2.5 MIN) WALL CLOCK TIME: STEP = 0.92 , TOTAL = 178.2 SECONDS ( 3.0 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 83.15% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 3 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... CPU TIME: STEP = 2.20 , TOTAL = 150.3 SECONDS ( 2.5 MIN) WALL CLOCK TIME: STEP = 2.20 , TOTAL = 180.4 SECONDS ( 3.0 MIN) CPU UTILIZATION: STEP = 99.85%, TOTAL = 83.35% ..... DONE WITH MP2 2DM ..... CPU TIME: STEP = 0.27 , TOTAL = 150.6 SECONDS ( 2.5 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 180.7 SECONDS ( 3.0 MIN) CPU UTILIZATION: STEP = 97.16%, TOTAL = 83.37% ..... DONE WITH MP2 2DM SORTING..... CPU TIME: STEP = 0.49 , TOTAL = 151.1 SECONDS ( 2.5 MIN) WALL CLOCK TIME: STEP = 2.99 , TOTAL = 183.6 SECONDS ( 3.1 MIN) CPU UTILIZATION: STEP = 16.38%, TOTAL = 82.28% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.26 , TOTAL = 151.4 SECONDS ( 2.5 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 183.9 SECONDS ( 3.1 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 82.30% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.70 , TOTAL = 152.1 SECONDS ( 2.5 MIN) WALL CLOCK TIME: STEP = 0.70 , TOTAL = 184.6 SECONDS ( 3.1 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 82.37% ANGLE TO PREVIOUS OPTIMIZATION POINT IS 0.000 LINEAR INTERPOLATION GIVES ANGLE 0.000 CURRENT OPTIMIZATION POINT : ENERGY = -131.0242302 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0003032 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 0.000 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0000004 BOHR CONSTRAINED OPTIMIZATION POINT 14 FOR PATH POINT 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -1.2174195025 2.3852328577 -0.0131421599 H 1.0 -1.9040076952 0.4657798165 -1.3473522903 H 1.0 -2.6126092402 -0.8113921896 1.3695494493 H 1.0 -1.6148777980 -1.5972024764 0.1156022751 C 6.0 -1.9334324809 0.3937879699 -0.2673088992 C 6.0 -2.4190667669 -0.8754550957 0.3016346182 C 6.0 -1.3385329155 1.4228968822 0.4695138444 H 1.0 -1.4919065720 1.4366658215 1.5413249684 H 1.0 -0.2885227425 0.8401536252 0.2387881534 H 1.0 -3.3034186393 -1.2182494423 -0.2384200753 BR 35.0 0.9683748557 -0.5446472808 -0.7663489005 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.06 , TOTAL = 152.1 SECONDS ( 2.5 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 184.7 SECONDS ( 3.1 MIN) CPU UTILIZATION: STEP = 88.77%, TOTAL = 82.38% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.01 , TOTAL = 152.1 SECONDS ( 2.5 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 184.7 SECONDS ( 3.1 MIN) CPU UTILIZATION: STEP = 97.41%, TOTAL = 82.38% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -130.715107750 -130.715107750 0.000000000 0.000000000 2680452 50495 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.5 SECONDS ( 0.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.5, LAST ITERATION= 0.5 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -130.7151077495 AFTER 1 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.49 , TOTAL = 152.6 SECONDS ( 2.5 MIN) WALL CLOCK TIME: STEP = 0.48 , TOTAL = 185.2 SECONDS ( 3.1 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 82.43% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -130.7151077495 E(1)= 0.0 E(2)= -0.3091224264 E(MP2)= -131.0242301759 ..... DONE WITH MP2 ENERGY ..... CPU TIME: STEP = 0.90 , TOTAL = 153.5 SECONDS ( 2.6 MIN) WALL CLOCK TIME: STEP = 0.91 , TOTAL = 186.1 SECONDS ( 3.1 MIN) CPU UTILIZATION: STEP = 98.49%, TOTAL = 82.51% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 2 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... CPU TIME: STEP = 1.77 , TOTAL = 155.3 SECONDS ( 2.6 MIN) WALL CLOCK TIME: STEP = 1.76 , TOTAL = 187.8 SECONDS ( 3.1 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 82.68% ..... DONE WITH MP2 2DM ..... CPU TIME: STEP = 0.27 , TOTAL = 155.6 SECONDS ( 2.6 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 188.1 SECONDS ( 3.1 MIN) CPU UTILIZATION: STEP = 98.35%, TOTAL = 82.70% ..... DONE WITH MP2 2DM SORTING..... CPU TIME: STEP = 0.48 , TOTAL = 156.0 SECONDS ( 2.6 MIN) WALL CLOCK TIME: STEP = 3.05 , TOTAL = 191.2 SECONDS ( 3.2 MIN) CPU UTILIZATION: STEP = 15.74%, TOTAL = 81.63% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.25 , TOTAL = 156.3 SECONDS ( 2.6 MIN) WALL CLOCK TIME: STEP = 0.25 , TOTAL = 191.4 SECONDS ( 3.2 MIN) CPU UTILIZATION: STEP = 98.50%, TOTAL = 81.65% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.70 , TOTAL = 157.0 SECONDS ( 2.6 MIN) WALL CLOCK TIME: STEP = 0.70 , TOTAL = 192.1 SECONDS ( 3.2 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 81.72% ANGLE TO PREVIOUS OPTIMIZATION POINT IS 0.000 LINEAR INTERPOLATION GIVES ANGLE -0.005 INTERPOLATION BECOMES EXTERPOLATION SKIPPING INTERPOLATION THIS STEP CURRENT OPTIMIZATION POINT : ENERGY = -131.0242302 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0003032 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 0.000 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0000000 BOHR ......ENERGY IS GOING UP...... CONSTRAINED OPTIMIZATION POINT 15 FOR PATH POINT 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -1.2174195022 2.3852328583 -0.0131421590 H 1.0 -1.9040076920 0.4657798151 -1.3473522913 H 1.0 -2.6126092408 -0.8113921898 1.3695494494 H 1.0 -1.6148777998 -1.5972024785 0.1156022754 C 6.0 -1.9334324806 0.3937879701 -0.2673088990 C 6.0 -2.4190667669 -0.8754550958 0.3016346182 C 6.0 -1.3385329158 1.4228968823 0.4695138445 H 1.0 -1.4919065728 1.4366658225 1.5413249684 H 1.0 -0.2885227441 0.8401536264 0.2387881533 H 1.0 -3.3034186403 -1.2182494426 -0.2384200754 BR 35.0 0.9683748557 -0.5446472809 -0.7663489005 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.07 , TOTAL = 157.1 SECONDS ( 2.6 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 192.2 SECONDS ( 3.2 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 81.73% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.01 , TOTAL = 157.1 SECONDS ( 2.6 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 192.2 SECONDS ( 3.2 MIN) CPU UTILIZATION: STEP = 97.29%, TOTAL = 81.73% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -130.715107750 -130.715107750 0.000000000 0.000000000 2680452 50495 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.5 SECONDS ( 0.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.5, LAST ITERATION= 0.5 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -130.7151077495 AFTER 1 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.48 , TOTAL = 157.5 SECONDS ( 2.6 MIN) WALL CLOCK TIME: STEP = 0.48 , TOTAL = 192.7 SECONDS ( 3.2 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 81.78% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -130.7151077495 E(1)= 0.0 E(2)= -0.3091224267 E(MP2)= -131.0242301762 ..... DONE WITH MP2 ENERGY ..... CPU TIME: STEP = 0.91 , TOTAL = 158.5 SECONDS ( 2.6 MIN) WALL CLOCK TIME: STEP = 0.91 , TOTAL = 193.6 SECONDS ( 3.2 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 81.86% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 2 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... CPU TIME: STEP = 1.75 , TOTAL = 160.2 SECONDS ( 2.7 MIN) WALL CLOCK TIME: STEP = 1.76 , TOTAL = 195.3 SECONDS ( 3.3 MIN) CPU UTILIZATION: STEP = 99.51%, TOTAL = 82.02% ..... DONE WITH MP2 2DM ..... CPU TIME: STEP = 0.28 , TOTAL = 160.5 SECONDS ( 2.7 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 195.6 SECONDS ( 3.3 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 82.05% ..... DONE WITH MP2 2DM SORTING..... CPU TIME: STEP = 0.47 , TOTAL = 161.0 SECONDS ( 2.7 MIN) WALL CLOCK TIME: STEP = 2.94 , TOTAL = 198.5 SECONDS ( 3.3 MIN) CPU UTILIZATION: STEP = 15.96%, TOTAL = 81.07% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.25 , TOTAL = 161.2 SECONDS ( 2.7 MIN) WALL CLOCK TIME: STEP = 0.25 , TOTAL = 198.8 SECONDS ( 3.3 MIN) CPU UTILIZATION: STEP = 99.41%, TOTAL = 81.09% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.70 , TOTAL = 161.9 SECONDS ( 2.7 MIN) WALL CLOCK TIME: STEP = 0.73 , TOTAL = 199.5 SECONDS ( 3.3 MIN) CPU UTILIZATION: STEP = 96.18%, TOTAL = 81.15% ANGLE TO PREVIOUS OPTIMIZATION POINT IS 0.000 LINEAR INTERPOLATION GIVES ANGLE -0.002 INTERPOLATION BECOMES EXTERPOLATION SKIPPING INTERPOLATION THIS STEP CURRENT OPTIMIZATION POINT : ENERGY = -131.0242302 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0003032 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 0.000 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0000000 BOHR CONSTRAINED OPTIMIZATION POINT 16 FOR PATH POINT 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -1.2174195020 2.3852328584 -0.0131421588 H 1.0 -1.9040076905 0.4657798147 -1.3473522920 H 1.0 -2.6126092410 -0.8113921897 1.3695494497 H 1.0 -1.6148777999 -1.5972024788 0.1156022754 C 6.0 -1.9334324805 0.3937879700 -0.2673088990 C 6.0 -2.4190667668 -0.8754550957 0.3016346183 C 6.0 -1.3385329159 1.4228968824 0.4695138446 H 1.0 -1.4919065732 1.4366658228 1.5413249686 H 1.0 -0.2885227441 0.8401536263 0.2387881530 H 1.0 -3.3034186407 -1.2182494429 -0.2384200757 BR 35.0 0.9683748557 -0.5446472809 -0.7663489005 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.07 , TOTAL = 162.0 SECONDS ( 2.7 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 199.6 SECONDS ( 3.3 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 81.16% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.01 , TOTAL = 162.0 SECONDS ( 2.7 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 199.6 SECONDS ( 3.3 MIN) CPU UTILIZATION: STEP = 97.32%, TOTAL = 81.16% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -130.715107749 -130.715107749 0.000000000 0.000000000 2680452 50495 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.5 SECONDS ( 0.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.5, LAST ITERATION= 0.5 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -130.7151077495 AFTER 1 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.47 , TOTAL = 162.5 SECONDS ( 2.7 MIN) WALL CLOCK TIME: STEP = 0.48 , TOTAL = 200.1 SECONDS ( 3.3 MIN) CPU UTILIZATION: STEP = 98.06%, TOTAL = 81.20% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -130.7151077495 E(1)= 0.0 E(2)= -0.3091224265 E(MP2)= -131.0242301760 ..... DONE WITH MP2 ENERGY ..... CPU TIME: STEP = 0.94 , TOTAL = 163.4 SECONDS ( 2.7 MIN) WALL CLOCK TIME: STEP = 0.94 , TOTAL = 201.0 SECONDS ( 3.4 MIN) CPU UTILIZATION: STEP = 99.54%, TOTAL = 81.28% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 2 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... CPU TIME: STEP = 1.76 , TOTAL = 165.2 SECONDS ( 2.8 MIN) WALL CLOCK TIME: STEP = 1.76 , TOTAL = 202.8 SECONDS ( 3.4 MIN) CPU UTILIZATION: STEP = 99.82%, TOTAL = 81.44% ..... DONE WITH MP2 2DM ..... CPU TIME: STEP = 0.27 , TOTAL = 165.4 SECONDS ( 2.8 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 203.1 SECONDS ( 3.4 MIN) CPU UTILIZATION: STEP = 98.29%, TOTAL = 81.47% ..... DONE WITH MP2 2DM SORTING..... CPU TIME: STEP = 0.46 , TOTAL = 165.9 SECONDS ( 2.8 MIN) WALL CLOCK TIME: STEP = 2.93 , TOTAL = 206.0 SECONDS ( 3.4 MIN) CPU UTILIZATION: STEP = 15.69%, TOTAL = 80.53% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.26 , TOTAL = 166.2 SECONDS ( 2.8 MIN) WALL CLOCK TIME: STEP = 0.25 , TOTAL = 206.2 SECONDS ( 3.4 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 80.56% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.70 , TOTAL = 166.8 SECONDS ( 2.8 MIN) WALL CLOCK TIME: STEP = 0.70 , TOTAL = 207.0 SECONDS ( 3.4 MIN) CPU UTILIZATION: STEP = 99.42%, TOTAL = 80.62% ANGLE TO PREVIOUS OPTIMIZATION POINT IS 0.000 LINEAR INTERPOLATION GIVES ANGLE 0.003 CURRENT OPTIMIZATION POINT : ENERGY = -131.0242302 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0003032 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 0.003 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0000049 BOHR ......ENERGY IS GOING UP...... CONSTRAINED OPTIMIZATION POINT 17 FOR PATH POINT 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -1.2174195023 2.3852328586 -0.0131421590 H 1.0 -1.9040076898 0.4657798144 -1.3473522924 H 1.0 -2.6126092411 -0.8113921896 1.3695494502 H 1.0 -1.6148777996 -1.5972024783 0.1156022750 C 6.0 -1.9334324803 0.3937879697 -0.2673088991 C 6.0 -2.4190667668 -0.8754550956 0.3016346183 C 6.0 -1.3385329159 1.4228968826 0.4695138448 H 1.0 -1.4919065737 1.4366658228 1.5413249690 H 1.0 -0.2885227444 0.8401536270 0.2387881537 H 1.0 -3.3034186411 -1.2182494427 -0.2384200760 BR 35.0 0.9683748557 -0.5446472809 -0.7663489006 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.07 , TOTAL = 166.9 SECONDS ( 2.8 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 207.0 SECONDS ( 3.5 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 80.63% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.00 , TOTAL = 166.9 SECONDS ( 2.8 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 207.0 SECONDS ( 3.5 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 80.63% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -130.715107749 -130.715107749 0.000000000 0.000000000 2680452 50495 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.5 SECONDS ( 0.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.5, LAST ITERATION= 0.5 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -130.7151077495 AFTER 1 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.48 , TOTAL = 167.4 SECONDS ( 2.8 MIN) WALL CLOCK TIME: STEP = 0.49 , TOTAL = 207.5 SECONDS ( 3.5 MIN) CPU UTILIZATION: STEP = 97.93%, TOTAL = 80.67% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -130.7151077495 E(1)= 0.0 E(2)= -0.3091224266 E(MP2)= -131.0242301760 ..... DONE WITH MP2 ENERGY ..... CPU TIME: STEP = 0.94 , TOTAL = 168.3 SECONDS ( 2.8 MIN) WALL CLOCK TIME: STEP = 0.93 , TOTAL = 208.5 SECONDS ( 3.5 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 80.76% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 2 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... CPU TIME: STEP = 1.76 , TOTAL = 170.1 SECONDS ( 2.8 MIN) WALL CLOCK TIME: STEP = 1.77 , TOTAL = 210.2 SECONDS ( 3.5 MIN) CPU UTILIZATION: STEP = 99.51%, TOTAL = 80.92% ..... DONE WITH MP2 2DM ..... CPU TIME: STEP = 0.28 , TOTAL = 170.4 SECONDS ( 2.8 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 210.5 SECONDS ( 3.5 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 80.94% ..... DONE WITH MP2 2DM SORTING..... CPU TIME: STEP = 0.47 , TOTAL = 170.8 SECONDS ( 2.8 MIN) WALL CLOCK TIME: STEP = 2.93 , TOTAL = 213.4 SECONDS ( 3.6 MIN) CPU UTILIZATION: STEP = 16.07%, TOTAL = 80.05% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.25 , TOTAL = 171.1 SECONDS ( 2.9 MIN) WALL CLOCK TIME: STEP = 0.25 , TOTAL = 213.7 SECONDS ( 3.6 MIN) CPU UTILIZATION: STEP = 99.61%, TOTAL = 80.08% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.69 , TOTAL = 171.8 SECONDS ( 2.9 MIN) WALL CLOCK TIME: STEP = 0.70 , TOTAL = 214.4 SECONDS ( 3.6 MIN) CPU UTILIZATION: STEP = 99.11%, TOTAL = 80.14% ANGLE TO PREVIOUS OPTIMIZATION POINT IS 0.003 LINEAR INTERPOLATION GIVES ANGLE 8.536 INTERPOLATION TOO FAR FROM END POINTS. ACUT = 5.000 SKIPPING INTERPOLATION THIS STEP CURRENT OPTIMIZATION POINT : ENERGY = -131.0242302 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0003032 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 0.000 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0000000 BOHR CONSTRAINED OPTIMIZATION POINT 18 FOR PATH POINT 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -1.2174195023 2.3852328587 -0.0131421590 H 1.0 -1.9040076893 0.4657798143 -1.3473522922 H 1.0 -2.6126092411 -0.8113921895 1.3695494501 H 1.0 -1.6148777996 -1.5972024783 0.1156022750 C 6.0 -1.9334324803 0.3937879697 -0.2673088991 C 6.0 -2.4190667668 -0.8754550956 0.3016346183 C 6.0 -1.3385329160 1.4228968826 0.4695138448 H 1.0 -1.4919065739 1.4366658229 1.5413249691 H 1.0 -0.2885227443 0.8401536270 0.2387881537 H 1.0 -3.3034186409 -1.2182494426 -0.2384200759 BR 35.0 0.9683748557 -0.5446472809 -0.7663489006 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.08 , TOTAL = 171.9 SECONDS ( 2.9 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 214.4 SECONDS ( 3.6 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 80.15% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.01 , TOTAL = 171.9 SECONDS ( 2.9 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 214.4 SECONDS ( 3.6 MIN) CPU UTILIZATION: STEP = 97.19%, TOTAL = 80.15% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -130.715107749 -130.715107749 0.000000000 0.000000000 2680452 50495 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.5 SECONDS ( 0.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.5, LAST ITERATION= 0.5 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -130.7151077495 AFTER 1 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 0.47 , TOTAL = 172.3 SECONDS ( 2.9 MIN) WALL CLOCK TIME: STEP = 0.48 , TOTAL = 214.9 SECONDS ( 3.6 MIN) CPU UTILIZATION: STEP = 98.33%, TOTAL = 80.19% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -130.7151077495 E(1)= 0.0 E(2)= -0.3091224265 E(MP2)= -131.0242301760 ..... DONE WITH MP2 ENERGY ..... CPU TIME: STEP = 0.91 , TOTAL = 173.3 SECONDS ( 2.9 MIN) WALL CLOCK TIME: STEP = 0.91 , TOTAL = 215.8 SECONDS ( 3.6 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 80.28% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 2 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... CPU TIME: STEP = 1.77 , TOTAL = 175.0 SECONDS ( 2.9 MIN) WALL CLOCK TIME: STEP = 1.76 , TOTAL = 217.6 SECONDS ( 3.6 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 80.44% ..... DONE WITH MP2 2DM ..... CPU TIME: STEP = 0.26 , TOTAL = 175.3 SECONDS ( 2.9 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 217.9 SECONDS ( 3.6 MIN) CPU UTILIZATION: STEP = 94.90%, TOTAL = 80.46% ..... DONE WITH MP2 2DM SORTING..... CPU TIME: STEP = 0.48 , TOTAL = 175.8 SECONDS ( 2.9 MIN) WALL CLOCK TIME: STEP = 2.95 , TOTAL = 220.8 SECONDS ( 3.7 MIN) CPU UTILIZATION: STEP = 16.28%, TOTAL = 79.60% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.26 , TOTAL = 176.0 SECONDS ( 2.9 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 221.1 SECONDS ( 3.7 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 79.63% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.70 , TOTAL = 176.7 SECONDS ( 2.9 MIN) WALL CLOCK TIME: STEP = 0.70 , TOTAL = 221.8 SECONDS ( 3.7 MIN) CPU UTILIZATION: STEP = 99.78%, TOTAL = 79.69% ANGLE TO PREVIOUS OPTIMIZATION POINT IS 0.000 LINEAR INTERPOLATION GIVES ANGLE -0.001 INTERPOLATION BECOMES EXTERPOLATION SKIPPING INTERPOLATION THIS STEP CURRENT OPTIMIZATION POINT : ENERGY = -131.0242302 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0003032 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 0.053 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0001098 BOHR ......ENERGY IS GOING UP...... CONSTRAINED OPTIMIZATION POINT 19 FOR PATH POINT 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -1.2174077546 2.3852280621 -0.0131315667 H 1.0 -1.9039920293 0.4657687000 -1.3473605263 H 1.0 -2.6126140038 -0.8113939641 1.3695486598 H 1.0 -1.6148950536 -1.5972265726 0.1156114140 C 6.0 -1.9334333824 0.3937934407 -0.2673055682 C 6.0 -2.4190659035 -0.8754565863 0.3016344938 C 6.0 -1.3385358057 1.4228973078 0.4695129863 H 1.0 -1.4919028803 1.4366710846 1.5413141882 H 1.0 -0.2885117333 0.8401268119 0.2387659960 H 1.0 -3.3034284521 -1.2182556445 -0.2384210720 BR 35.0 0.9683751696 -0.5446470628 -0.7663489609 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.07 , TOTAL = 176.8 SECONDS ( 2.9 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 221.8 SECONDS ( 3.7 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 79.70% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.00 , TOTAL = 176.8 SECONDS ( 2.9 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 221.8 SECONDS ( 3.7 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 79.69% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -130.715107034 -130.715107034 0.000007149 0.000003977 2680452 50495 2 1 0 -130.715107038 -0.000000004 0.000005862 0.000001771 1978744 234941 3 2 0 -130.715107043 -0.000000005 0.000003855 0.000000639 1919755 250646 4 3 0 -130.715107046 -0.000000003 0.000002477 0.000000269 1764942 289121 ---------------- ENERGY CONVERGED ---------------- TIME TO FORM FOCK OPERATORS= 1.2 SECONDS ( 0.3 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.5, LAST ITERATION= 0.2 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -130.7151070461 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 1.27 , TOTAL = 178.1 SECONDS ( 3.0 MIN) WALL CLOCK TIME: STEP = 1.26 , TOTAL = 223.1 SECONDS ( 3.7 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 79.81% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -130.7151070461 E(1)= 0.0 E(2)= -0.3091245020 E(MP2)= -131.0242315481 ..... DONE WITH MP2 ENERGY ..... CPU TIME: STEP = 0.93 , TOTAL = 179.0 SECONDS ( 3.0 MIN) WALL CLOCK TIME: STEP = 0.93 , TOTAL = 224.0 SECONDS ( 3.7 MIN) CPU UTILIZATION: STEP = 99.59%, TOTAL = 79.89% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... CPU TIME: STEP = 4.86 , TOTAL = 183.9 SECONDS ( 3.1 MIN) WALL CLOCK TIME: STEP = 4.88 , TOTAL = 228.9 SECONDS ( 3.8 MIN) CPU UTILIZATION: STEP = 99.52%, TOTAL = 80.31% ..... DONE WITH MP2 2DM ..... CPU TIME: STEP = 0.26 , TOTAL = 184.1 SECONDS ( 3.1 MIN) WALL CLOCK TIME: STEP = 0.27 , TOTAL = 229.2 SECONDS ( 3.8 MIN) CPU UTILIZATION: STEP = 95.00%, TOTAL = 80.33% ..... DONE WITH MP2 2DM SORTING..... CPU TIME: STEP = 0.49 , TOTAL = 184.6 SECONDS ( 3.1 MIN) WALL CLOCK TIME: STEP = 2.91 , TOTAL = 232.1 SECONDS ( 3.9 MIN) CPU UTILIZATION: STEP = 16.85%, TOTAL = 79.54% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.25 , TOTAL = 184.9 SECONDS ( 3.1 MIN) WALL CLOCK TIME: STEP = 0.25 , TOTAL = 232.4 SECONDS ( 3.9 MIN) CPU UTILIZATION: STEP = 98.98%, TOTAL = 79.56% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.69 , TOTAL = 185.5 SECONDS ( 3.1 MIN) WALL CLOCK TIME: STEP = 0.70 , TOTAL = 233.1 SECONDS ( 3.9 MIN) CPU UTILIZATION: STEP = 98.90%, TOTAL = 79.61% ANGLE TO PREVIOUS OPTIMIZATION POINT IS 0.053 LINEAR INTERPOLATION GIVES ANGLE 0.009 CURRENT OPTIMIZATION POINT : ENERGY = -131.0242315 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0003043 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 3.557 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0075919 BOHR CONSTRAINED OPTIMIZATION POINT 20 FOR PATH POINT 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -1.2168780440 2.3846691826 -0.0129835641 H 1.0 -1.9043498760 0.4653893838 -1.3489514238 H 1.0 -2.6127218562 -0.8114953905 1.3700490234 H 1.0 -1.6150690227 -1.5982646951 0.1155740592 C 6.0 -1.9339306631 0.3940890021 -0.2670015788 C 6.0 -2.4190215797 -0.8755502327 0.3016184266 C 6.0 -1.3384796452 1.4230037224 0.4694301231 H 1.0 -1.4909721327 1.4363821535 1.5406434003 H 1.0 -0.2875141250 0.8381388701 0.2376730208 H 1.0 -3.3049541970 -1.2187314533 -0.2391251236 BR 35.0 0.9684317676 -0.5446322593 -0.7663361126 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.07 , TOTAL = 185.6 SECONDS ( 3.1 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 233.1 SECONDS ( 3.9 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 79.62% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.02 , TOTAL = 185.6 SECONDS ( 3.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 233.1 SECONDS ( 3.9 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 79.63% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -130.715006457 -130.715006457 0.000450902 0.000275104 2680358 50531 2 1 0 -130.715009810 -0.000003353 0.000342014 0.000105003 2422479 126932 3 2 0 -130.715010361 -0.000000551 0.000266338 0.000047136 2381771 139348 4 3 0 -130.715010467 -0.000000106 0.000182757 0.000022378 2319806 155627 5 4 0 -130.715010497 -0.000000030 0.000035997 0.000004017 2277746 167647 6 5 0 -130.715010500 -0.000000003 0.000008715 0.000001716 2108913 206038 7 6 0 -130.715010500 0.000000000 0.000001888 0.000000638 1971635 234680 8 7 0 -130.715010492 0.000000008 0.000000682 0.000000304 1722663 290426 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 2.7 SECONDS ( 0.3 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.5, LAST ITERATION= 0.2 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -130.7150104925 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 2.74 , TOTAL = 188.4 SECONDS ( 3.1 MIN) WALL CLOCK TIME: STEP = 2.76 , TOTAL = 235.9 SECONDS ( 3.9 MIN) CPU UTILIZATION: STEP = 99.44%, TOTAL = 79.86% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -130.7150104925 E(1)= 0.0 E(2)= -0.3093256271 E(MP2)= -131.0243361196 ..... DONE WITH MP2 ENERGY ..... CPU TIME: STEP = 0.92 , TOTAL = 189.3 SECONDS ( 3.2 MIN) WALL CLOCK TIME: STEP = 0.92 , TOTAL = 236.8 SECONDS ( 3.9 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 79.94% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... CPU TIME: STEP = 6.63 , TOTAL = 195.9 SECONDS ( 3.3 MIN) WALL CLOCK TIME: STEP = 6.64 , TOTAL = 243.4 SECONDS ( 4.1 MIN) CPU UTILIZATION: STEP = 99.90%, TOTAL = 80.48% ..... DONE WITH MP2 2DM ..... CPU TIME: STEP = 0.28 , TOTAL = 196.2 SECONDS ( 3.3 MIN) WALL CLOCK TIME: STEP = 0.28 , TOTAL = 243.7 SECONDS ( 4.1 MIN) CPU UTILIZATION: STEP = 98.58%, TOTAL = 80.50% ..... DONE WITH MP2 2DM SORTING..... CPU TIME: STEP = 0.48 , TOTAL = 196.7 SECONDS ( 3.3 MIN) WALL CLOCK TIME: STEP = 2.95 , TOTAL = 246.7 SECONDS ( 4.1 MIN) CPU UTILIZATION: STEP = 16.28%, TOTAL = 79.74% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.26 , TOTAL = 196.9 SECONDS ( 3.3 MIN) WALL CLOCK TIME: STEP = 0.26 , TOTAL = 246.9 SECONDS ( 4.1 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 79.76% ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.70 , TOTAL = 197.6 SECONDS ( 3.3 MIN) WALL CLOCK TIME: STEP = 0.70 , TOTAL = 247.6 SECONDS ( 4.1 MIN) CPU UTILIZATION: STEP = 100.00%, TOTAL = 79.82% RADIUS IN CIRCLE OPTIMIZATION 0.1060632 DEVIATES SIGNIFICANTLY FROM CONSTRAIN CONDITION 0.1000000 IT IS POSSIBLE THAT THE NEXT IRC POINT IS CLOSE TO A MINIMUM CPU TIME: STEP = 0.00 , TOTAL = 197.6 SECONDS ( 3.3 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 247.6 SECONDS ( 4.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 79.81% 2175854 WORDS OF DYNAMIC MEMORY USED WARNING! YOU ARE USING OUTDATED VERSION OF THE FIREFLY! PLEASE CHECK FIREFLY HOMEPAGE FOR INFORMATION ON UPDATES! EXECUTION OF FIREFLY TERMINATED ABNORMALLY AT 13:24:24 LT 17-FEB-2012