Entering Link 1 = C:\G09W\l1.exe PID= 4552. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 21-Mar-2012 ****************************************** %chk=\\icfs18.cc.ic.ac.uk\ram209\Computational\Module3\Diels\AM1protoIRCram209.c hk --------------------------------------------------- # irc=(maxpoints=50,calcall) ram1 geom=connectivity --------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=50,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ----------------------- Prototype TS opt A1 IRC ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.24835 0.7101 -0.28662 H 1.83157 1.23988 -1.05683 C 0.37 1.41701 0.51234 H 0.24833 2.49989 0.37054 H 0.07934 1.04666 1.50734 C 1.26183 -0.68708 -0.28654 H 1.85516 -1.20533 -1.05692 C 0.39743 -1.41119 0.5122 H 0.09859 -1.04815 1.50763 H 0.29582 -2.49602 0.36917 C -1.44919 -0.70407 -0.2528 H -1.98919 -1.26012 0.52803 H -1.2874 -1.25171 -1.19253 C -1.46284 0.67877 -0.25149 H -1.31329 1.2313 -1.19039 H -2.01241 1.22239 0.53142 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248350 0.710103 -0.286617 2 1 0 1.831571 1.239883 -1.056828 3 6 0 0.370000 1.417012 0.512339 4 1 0 0.248326 2.499895 0.370541 5 1 0 0.079338 1.046663 1.507343 6 6 0 1.261832 -0.687082 -0.286536 7 1 0 1.855158 -1.205328 -1.056917 8 6 0 0.397434 -1.411194 0.512196 9 1 0 0.098592 -1.048145 1.507635 10 1 0 0.295821 -2.496015 0.369166 11 6 0 -1.449193 -0.704074 -0.252802 12 1 0 -1.989186 -1.260122 0.528031 13 1 0 -1.287405 -1.251712 -1.192528 14 6 0 -1.462841 0.678767 -0.251493 15 1 0 -1.313286 1.231303 -1.190385 16 1 0 -2.012413 1.222390 0.531419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101834 0.000000 3 C 1.381864 2.151708 0.000000 4 H 2.152965 2.476222 1.098884 0.000000 5 H 2.167522 3.111692 1.100762 1.852771 0.000000 6 C 1.397250 2.152010 2.420904 3.408191 2.760827 7 H 2.151849 2.445324 3.397782 4.283482 3.847132 8 C 2.421170 3.398057 2.828339 3.916493 2.670686 9 H 2.762737 3.848994 2.672317 3.728805 2.094897 10 H 3.408307 4.283564 3.916348 4.996136 3.727316 11 C 3.045945 3.897286 2.897225 3.679069 2.915408 12 H 3.876477 4.833216 3.568340 4.378240 3.249477 13 H 3.331583 3.994304 3.574305 4.344676 3.799977 14 C 2.711599 3.437523 2.118432 2.575175 2.367946 15 H 2.765940 3.147703 2.401502 2.546458 3.041584 16 H 3.400617 4.159212 2.390426 2.601700 2.314893 6 7 8 9 10 6 C 0.000000 7 H 1.101863 0.000000 8 C 1.381845 2.151617 0.000000 9 H 2.168534 3.112419 1.100913 0.000000 10 H 2.152989 2.476110 1.098918 1.852387 0.000000 11 C 2.711288 3.437527 2.120206 2.369211 2.577396 12 H 3.400148 4.158610 2.391448 2.315896 2.602676 13 H 2.763736 3.145829 2.402124 3.041925 2.548290 14 C 3.048051 3.899697 2.900307 2.918018 3.682031 15 H 3.335923 3.999253 3.578846 3.803761 4.349061 16 H 3.877605 4.834742 3.569804 3.250334 4.379590 11 12 13 14 15 11 C 0.000000 12 H 1.100218 0.000000 13 H 1.099622 1.858195 0.000000 14 C 1.382909 2.154991 2.154779 0.000000 15 H 2.154813 3.101127 2.483151 1.099628 0.000000 16 H 2.154875 2.482623 3.101422 1.100231 1.858351 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3769471 3.8581185 2.4541380 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2007146330 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111655182402 A.U. after 13 cycles Convg = 0.8607D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.92D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.75D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.63D-04 Max=8.23D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.13D-05 LinEq1: Iter= 6 NonCon= 51 RMS=3.01D-06 Max=2.58D-05 LinEq1: Iter= 7 NonCon= 51 RMS=5.01D-07 Max=3.82D-06 LinEq1: Iter= 8 NonCon= 15 RMS=6.81D-08 Max=5.25D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.12D-08 Max=8.87D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.72D-09 Max=9.79D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.36481 -1.17083 -1.10550 -0.89142 -0.80927 Alpha occ. eigenvalues -- -0.68407 -0.61839 -0.58402 -0.53130 -0.51040 Alpha occ. eigenvalues -- -0.49729 -0.46892 -0.45568 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32503 -0.32390 Alpha virt. eigenvalues -- 0.02314 0.03379 0.10687 0.15320 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16854 0.16977 0.18786 Alpha virt. eigenvalues -- 0.18945 0.19150 0.20524 0.20548 0.20735 Alpha virt. eigenvalues -- 0.21910 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165278 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878519 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169089 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.897609 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.890078 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164917 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878556 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169290 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890001 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897653 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212254 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895365 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891996 0.000000 0.000000 0.000000 14 C 0.000000 4.212055 0.000000 0.000000 15 H 0.000000 0.000000 0.891941 0.000000 16 H 0.000000 0.000000 0.000000 0.895397 Mulliken atomic charges: 1 1 C -0.165278 2 H 0.121481 3 C -0.169089 4 H 0.102391 5 H 0.109922 6 C -0.164917 7 H 0.121444 8 C -0.169290 9 H 0.109999 10 H 0.102347 11 C -0.212254 12 H 0.104635 13 H 0.108004 14 C -0.212055 15 H 0.108059 16 H 0.104603 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043797 3 C 0.043223 6 C -0.043473 8 C 0.043055 11 C 0.000384 14 C 0.000607 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.169299 2 H 0.101585 3 C -0.032647 4 H 0.067382 5 H 0.044844 6 C -0.168495 7 H 0.101482 8 C -0.033261 9 H 0.045035 10 H 0.067273 11 C -0.128923 12 H 0.064614 13 H 0.052361 14 C -0.129197 15 H 0.052571 16 H 0.064635 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067714 2 H 0.000000 3 C 0.079579 4 H 0.000000 5 H 0.000000 6 C -0.067013 7 H 0.000000 8 C 0.079047 9 H 0.000000 10 H 0.000000 11 C -0.011949 12 H 0.000000 13 H 0.000000 14 C -0.011991 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5458 Y= -0.0051 Z= 0.1267 Tot= 0.5603 N-N= 1.422007146330D+02 E-N=-2.403688011117D+02 KE=-2.140094049472D+01 Exact polarizability: 66.764 -0.094 74.361 -8.396 -0.094 41.023 Approx polarizability: 55.347 -0.091 63.270 -7.302 -0.079 28.361 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041421 0.000223130 0.000017328 2 1 -0.000005053 -0.000003480 -0.000013851 3 6 0.000005139 0.000076886 0.000022804 4 1 0.000006056 0.000009891 0.000032932 5 1 0.000003426 0.000037095 0.000034382 6 6 -0.000000230 -0.000264989 0.000043164 7 1 -0.000011469 -0.000010987 -0.000007862 8 6 -0.000098068 -0.000003623 0.000041110 9 1 0.000073606 0.000025761 -0.000134676 10 1 0.000022175 0.000012737 0.000004734 11 6 -0.000068199 -0.000030177 -0.000028105 12 1 0.000034053 0.000000214 0.000007882 13 1 -0.000028614 0.000009094 -0.000013421 14 6 0.000076343 -0.000089996 0.000032023 15 1 -0.000012001 -0.000003661 -0.000006082 16 1 -0.000038586 0.000012106 -0.000032363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264989 RMS 0.000064125 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2495 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.223561 0.704921 -0.284939 2 1 0 1.811148 1.242370 -1.046300 3 6 0 0.327034 1.411998 0.511880 4 1 0 0.217840 2.496884 0.371756 5 1 0 0.066847 1.050695 1.519593 6 6 0 1.236962 -0.682375 -0.284854 7 1 0 1.834799 -1.208201 -1.046393 8 6 0 0.354426 -1.406996 0.511755 9 1 0 0.086151 -1.052410 1.519887 10 1 0 0.265196 -2.493564 0.370339 11 6 0 -1.460311 -0.711086 -0.242789 12 1 0 -2.027078 -1.257163 0.527041 13 1 0 -1.325629 -1.248894 -1.193238 14 6 0 -1.474029 0.685541 -0.241462 15 1 0 -1.351503 1.227720 -1.191089 16 1 0 -2.050165 1.218708 0.530483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101717 0.000000 3 C 1.392350 2.158539 0.000000 4 H 2.157280 2.474535 1.099334 0.000000 5 H 2.171147 3.108557 1.101691 1.852510 0.000000 6 C 1.387360 2.148053 2.418502 3.402563 2.762015 7 H 2.147897 2.450685 3.401032 4.284083 3.848708 8 C 2.418741 3.401280 2.819127 3.908777 2.671831 9 H 2.763929 3.850577 2.673464 3.732698 2.103193 10 H 3.402669 4.284161 3.908615 4.990673 3.731206 11 C 3.034801 3.894106 2.876042 3.672183 2.922683 12 H 3.882749 4.843041 3.559002 4.376829 3.270457 13 H 3.337779 4.008410 3.566380 4.343081 3.819234 14 C 2.698010 3.427858 2.083049 2.553315 2.368322 15 H 2.779457 3.165998 2.398239 2.552665 3.064449 16 H 3.412649 4.170916 2.385118 2.608213 2.342714 6 7 8 9 10 6 C 0.000000 7 H 1.101746 0.000000 8 C 1.392311 2.158436 0.000000 9 H 2.172183 3.109314 1.101832 0.000000 10 H 2.157316 2.474458 1.099359 1.852145 0.000000 11 C 2.697754 3.427922 2.084921 2.369614 2.555490 12 H 3.412259 4.170394 2.386262 2.343801 2.609169 13 H 2.777225 3.164099 2.398871 3.064763 2.554349 14 C 3.036865 3.896475 2.879113 2.925232 3.675039 15 H 3.342137 4.013374 3.570937 3.822986 4.347381 16 H 3.883825 4.844520 3.560440 3.271199 4.378071 11 12 13 14 15 11 C 0.000000 12 H 1.100938 0.000000 13 H 1.100331 1.857810 0.000000 14 C 1.396695 2.161148 2.161004 0.000000 15 H 2.161036 3.095644 2.476750 1.100346 0.000000 16 H 2.161014 2.475981 3.096001 1.100954 1.857961 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3910388 3.8932528 2.4705159 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3008750372 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.110502306030 A.U. after 13 cycles Convg = 0.5099D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.58D-01 Max=4.02D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.71D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.00D-03 Max=2.96D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.78D-04 Max=9.66D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.66D-04 Max=2.03D-03 LinEq1: Iter= 5 NonCon= 51 RMS=2.10D-05 Max=9.42D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.51D-06 Max=1.93D-05 LinEq1: Iter= 7 NonCon= 51 RMS=4.62D-07 Max=3.56D-06 LinEq1: Iter= 8 NonCon= 12 RMS=6.54D-08 Max=5.05D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.00D-08 Max=8.46D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.65D-09 Max=9.79D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 61.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001788157 -0.003884506 -0.002141419 2 1 0.000459226 0.000173474 0.000538583 3 6 -0.014297372 -0.003702149 -0.003106733 4 1 -0.000194542 -0.000185583 -0.000110529 5 1 0.001106732 0.000481033 0.000327583 6 6 0.001680345 0.003879672 -0.002112608 7 1 0.000457248 -0.000178389 0.000544454 8 6 -0.014432304 0.003511916 -0.003074534 9 1 0.001183908 -0.000395817 0.000160657 10 1 -0.000187983 0.000205510 -0.000141478 11 6 0.012816893 -0.006874693 0.005193738 12 1 -0.000705774 0.000384797 -0.000521923 13 1 -0.000903294 0.000383577 -0.000137727 14 6 0.012877928 0.006984404 0.005268718 15 1 -0.000882995 -0.000398121 -0.000128419 16 1 -0.000766171 -0.000385125 -0.000558362 ------------------------------------------------------------------- Cartesian Forces: Max 0.014432304 RMS 0.004546641 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 0.24948 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225534 0.700230 -0.287332 2 1 0 1.818074 1.245231 -1.039040 3 6 0 0.310542 1.407758 0.507936 4 1 0 0.215356 2.494791 0.370005 5 1 0 0.081383 1.056121 1.527191 6 6 0 1.238838 -0.677672 -0.287286 7 1 0 1.841764 -1.211038 -1.039119 8 6 0 0.337803 -1.402965 0.507716 9 1 0 0.101034 -1.056604 1.526958 10 1 0 0.262607 -2.491378 0.368498 11 6 0 -1.445310 -0.718647 -0.236674 12 1 0 -2.038688 -1.253349 0.521683 13 1 0 -1.337841 -1.245071 -1.197480 14 6 0 -1.458967 0.693237 -0.235275 15 1 0 -1.363332 1.223537 -1.195243 16 1 0 -2.062223 1.214646 0.524650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101451 0.000000 3 C 1.403659 2.166149 0.000000 4 H 2.161712 2.472956 1.099876 0.000000 5 H 2.174450 3.104416 1.102290 1.851162 0.000000 6 C 1.377966 2.144343 2.417256 3.397656 2.763705 7 H 2.144264 2.456384 3.405307 4.285324 3.850311 8 C 2.417353 3.405378 2.810856 3.902110 2.674357 9 H 2.764528 3.851106 2.674955 3.736846 2.112817 10 H 3.397603 4.285195 3.901923 4.986393 3.736330 11 C 3.024762 3.892337 2.856407 3.667704 2.931179 12 H 3.889232 4.853182 3.549728 4.376332 3.292325 13 H 3.344168 4.023247 3.558527 4.342350 3.838427 14 C 2.685014 3.419025 2.047942 2.532848 2.368681 15 H 2.792916 3.185313 2.395123 2.560927 3.086564 16 H 3.425388 4.183631 2.380669 2.617260 2.371764 6 7 8 9 10 6 C 0.000000 7 H 1.101478 0.000000 8 C 1.403546 2.165971 0.000000 9 H 2.174780 3.104632 1.102216 0.000000 10 H 2.161622 2.472730 1.099854 1.851138 0.000000 11 C 2.684937 3.419242 2.049853 2.369767 2.534914 12 H 3.424618 4.182798 2.381237 2.372277 2.617659 13 H 2.790998 3.183728 2.395915 3.086818 2.562617 14 C 3.026589 3.894515 2.859105 2.932748 3.670167 15 H 3.348174 4.027924 3.562646 3.841067 4.346212 16 H 3.890643 4.854939 3.551380 3.292853 4.377651 11 12 13 14 15 11 C 0.000000 12 H 1.101413 0.000000 13 H 1.100827 1.856550 0.000000 14 C 1.411950 2.167547 2.167383 0.000000 15 H 2.167407 3.088512 2.468741 1.100864 0.000000 16 H 2.167445 2.468109 3.088798 1.101486 1.856491 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4025469 3.9265977 2.4852274 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3858992038 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.106946750553 A.U. after 13 cycles Convg = 0.4738D-08 -V/T = 1.0050 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.86D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.48D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.65D-03 Max=2.07D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.26D-04 Max=5.63D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.07D-04 Max=1.44D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.63D-05 Max=1.04D-04 LinEq1: Iter= 6 NonCon= 51 RMS=2.26D-06 Max=1.73D-05 LinEq1: Iter= 7 NonCon= 51 RMS=3.60D-07 Max=2.83D-06 LinEq1: Iter= 8 NonCon= 8 RMS=5.53D-08 Max=3.97D-07 LinEq1: Iter= 9 NonCon= 0 RMS=7.63D-09 Max=6.41D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 61.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002961836 -0.007031298 -0.003942294 2 1 0.001014874 0.000410812 0.001143653 3 6 -0.028323659 -0.007738547 -0.007027800 4 1 -0.000406175 -0.000377735 -0.000305452 5 1 0.002066255 0.000812258 0.000745618 6 6 0.002844746 0.007088316 -0.003978825 7 1 0.001024305 -0.000391518 0.001141862 8 6 -0.028450910 0.007277628 -0.007067997 9 1 0.002085023 -0.000743465 0.000738329 10 1 -0.000426808 0.000376913 -0.000302897 11 6 0.025990053 -0.012622160 0.010688518 12 1 -0.001516786 0.000688663 -0.000918388 13 1 -0.001646897 0.000670802 -0.000359740 14 6 0.025901917 0.013017166 0.010741174 15 1 -0.001618909 -0.000713768 -0.000359119 16 1 -0.001498865 -0.000724068 -0.000936643 ------------------------------------------------------------------- Cartesian Forces: Max 0.028450910 RMS 0.009022141 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 0.49890 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227192 0.696202 -0.289616 2 1 0 1.825525 1.248338 -1.030999 3 6 0 0.293960 1.403244 0.503630 4 1 0 0.212406 2.492332 0.367767 5 1 0 0.095146 1.061274 1.533346 6 6 0 1.240429 -0.673610 -0.289588 7 1 0 1.849285 -1.213999 -1.031093 8 6 0 0.321150 -1.398727 0.503393 9 1 0 0.114916 -1.061344 1.533079 10 1 0 0.259524 -2.488933 0.366275 11 6 0 -1.430000 -0.725851 -0.230337 12 1 0 -2.049617 -1.248969 0.516095 13 1 0 -1.348796 -1.240802 -1.200732 14 6 0 -1.443712 0.700679 -0.228915 15 1 0 -1.374117 1.218981 -1.198485 16 1 0 -2.073037 1.210046 0.519001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101138 0.000000 3 C 1.414239 2.173655 0.000000 4 H 2.165185 2.471076 1.100556 0.000000 5 H 2.176694 3.099205 1.103079 1.849392 0.000000 6 C 1.369876 2.141474 2.416262 3.392953 2.764884 7 H 2.141414 2.462452 3.409454 4.286382 3.851003 8 C 2.416299 3.409465 2.802102 3.894940 2.676468 9 H 2.765564 3.851663 2.676941 3.741132 2.122710 10 H 3.392884 4.286249 3.894752 4.981488 3.740728 11 C 3.014369 3.890620 2.836157 3.662229 2.937765 12 H 3.894912 4.862794 3.539313 4.374480 3.312405 13 H 3.349304 4.037442 3.548870 4.339796 3.854829 14 C 2.671598 3.410451 2.012393 2.511728 2.367208 15 H 2.804666 3.204157 2.390320 2.567416 3.105883 16 H 3.436482 4.195563 2.374918 2.624953 2.398342 6 7 8 9 10 6 C 0.000000 7 H 1.101161 0.000000 8 C 1.414103 2.173470 0.000000 9 H 2.176978 3.099406 1.103002 0.000000 10 H 2.165116 2.470918 1.100522 1.849420 0.000000 11 C 2.671597 3.410749 2.014361 2.368324 2.513741 12 H 3.435777 4.194812 2.375526 2.398888 2.625279 13 H 2.802852 3.202690 2.391173 3.106185 2.569054 14 C 3.016118 3.892726 2.838753 2.939162 3.664545 15 H 3.353185 4.041996 3.552846 3.857272 4.343488 16 H 3.896284 4.864503 3.540913 3.312809 4.375684 11 12 13 14 15 11 C 0.000000 12 H 1.102151 0.000000 13 H 1.101561 1.854376 0.000000 14 C 1.426597 2.173312 2.173197 0.000000 15 H 2.173202 3.080075 2.459915 1.101611 0.000000 16 H 2.173177 2.459128 3.080367 1.102217 1.854272 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4155164 3.9619042 2.5003840 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4897155758 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.101297236972 A.U. after 13 cycles Convg = 0.2156D-08 -V/T = 1.0047 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.40D-01 Max=3.70D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.21D-02 Max=2.53D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.44D-03 Max=2.17D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.55D-04 Max=3.99D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.49D-05 Max=8.16D-04 LinEq1: Iter= 5 NonCon= 51 RMS=1.18D-05 Max=1.20D-04 LinEq1: Iter= 6 NonCon= 51 RMS=1.77D-06 Max=1.23D-05 LinEq1: Iter= 7 NonCon= 39 RMS=2.60D-07 Max=1.80D-06 LinEq1: Iter= 8 NonCon= 3 RMS=4.23D-08 Max=2.67D-07 LinEq1: Iter= 9 NonCon= 0 RMS=5.41D-09 Max=3.59D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003380795 -0.008181973 -0.005125181 2 1 0.001504108 0.000627920 0.001705535 3 6 -0.039470025 -0.011243379 -0.010733750 4 1 -0.000649853 -0.000550182 -0.000480858 5 1 0.002658808 0.001070168 0.000909158 6 6 0.003252935 0.008256423 -0.005160989 7 1 0.001518948 -0.000597427 0.001702634 8 6 -0.039637465 0.010574805 -0.010755177 9 1 0.002681446 -0.000998181 0.000905973 10 1 -0.000677189 0.000544615 -0.000478972 11 6 0.036755730 -0.016513211 0.015363097 12 1 -0.001952372 0.000994982 -0.001211580 13 1 -0.002046846 0.000962123 -0.000415678 14 6 0.036618661 0.017101057 0.015406908 15 1 -0.002014898 -0.001015559 -0.000413736 16 1 -0.001922783 -0.001032183 -0.001217384 ------------------------------------------------------------------- Cartesian Forces: Max 0.039637465 RMS 0.012577086 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 0.74832 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228474 0.692967 -0.291705 2 1 0 1.833323 1.251680 -1.022270 3 6 0 0.277319 1.398441 0.498884 4 1 0 0.208841 2.489555 0.365177 5 1 0 0.107761 1.066277 1.538094 6 6 0 1.241661 -0.670345 -0.291690 7 1 0 1.857162 -1.217181 -1.022377 8 6 0 0.304440 -1.394208 0.498641 9 1 0 0.127639 -1.066019 1.537819 10 1 0 0.255827 -2.486191 0.363691 11 6 0 -1.414374 -0.732560 -0.223763 12 1 0 -2.059207 -1.244145 0.510608 13 1 0 -1.358354 -1.236105 -1.202987 14 6 0 -1.428144 0.707642 -0.222325 15 1 0 -1.383525 1.214036 -1.200731 16 1 0 -2.082472 1.205043 0.513497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100785 0.000000 3 C 1.423874 2.180962 0.000000 4 H 2.167688 2.469066 1.101408 0.000000 5 H 2.177963 3.093122 1.104102 1.847072 0.000000 6 C 1.363376 2.139624 2.415541 3.388682 2.765808 7 H 2.139579 2.468976 3.413446 4.287442 3.851051 8 C 2.415530 3.413411 2.792780 3.887232 2.678270 9 H 2.766411 3.851641 2.678685 3.744836 2.132389 10 H 3.388604 4.287314 3.887043 4.975969 3.744486 11 C 3.003563 3.888748 2.815175 3.655640 2.942253 12 H 3.899353 4.871411 3.527428 4.371008 3.330094 13 H 3.353122 4.050745 3.537318 4.335410 3.868330 14 C 2.657563 3.401919 1.976347 2.489998 2.363620 15 H 2.814316 3.222014 2.383505 2.571895 3.122007 16 H 3.445712 4.206448 2.367748 2.630986 2.422019 6 7 8 9 10 6 C 0.000000 7 H 1.100806 0.000000 8 C 1.423722 2.180776 0.000000 9 H 2.178234 3.093332 1.104018 0.000000 10 H 2.167646 2.468977 1.101364 1.847132 0.000000 11 C 2.657632 3.402292 1.978375 2.364777 2.491967 12 H 3.445092 4.205796 2.368435 2.422640 2.631282 13 H 2.812583 3.220640 2.384411 3.122358 2.573475 14 C 3.005248 3.890792 2.817696 2.943542 3.657833 15 H 3.356911 4.055204 3.541190 3.870649 4.338960 16 H 3.900676 4.873069 3.528977 3.330399 4.372105 11 12 13 14 15 11 C 0.000000 12 H 1.103100 0.000000 13 H 1.102531 1.851396 0.000000 14 C 1.440269 2.178280 2.178238 0.000000 15 H 2.178223 3.070486 2.450271 1.102590 0.000000 16 H 2.178122 2.449301 3.070809 1.103172 1.851266 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4303594 3.9998668 2.5162406 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6172370074 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.940939300808E-01 A.U. after 12 cycles Convg = 0.8105D-08 -V/T = 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.22D-01 Max=3.45D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.95D-02 Max=2.35D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.31D-03 Max=2.25D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.49D-04 Max=3.80D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.01D-05 Max=8.59D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.91D-06 Max=9.55D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.44D-06 Max=9.06D-06 LinEq1: Iter= 7 NonCon= 25 RMS=1.98D-07 Max=1.14D-06 LinEq1: Iter= 8 NonCon= 3 RMS=3.20D-08 Max=1.76D-07 LinEq1: Iter= 9 NonCon= 0 RMS=4.16D-09 Max=2.28D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 58.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003019961 -0.007870865 -0.005604371 2 1 0.001871169 0.000808030 0.002192297 3 6 -0.047394325 -0.014193785 -0.014119703 4 1 -0.000935318 -0.000721129 -0.000661591 5 1 0.002865279 0.001210426 0.000815544 6 6 0.002906013 0.007944679 -0.005636479 7 1 0.001890233 -0.000769348 0.002189274 8 6 -0.047600870 0.013376907 -0.014128853 9 1 0.002891944 -0.001138572 0.000815086 10 1 -0.000966785 0.000710149 -0.000660676 11 6 0.044874767 -0.018359878 0.019049789 12 1 -0.002018514 0.001258355 -0.001367104 13 1 -0.002089915 0.001219316 -0.000303969 14 6 0.044717431 0.019094752 0.019092190 15 1 -0.002053137 -0.001274423 -0.000301841 16 1 -0.001977933 -0.001294614 -0.001369592 ------------------------------------------------------------------- Cartesian Forces: Max 0.047600870 RMS 0.015144392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 0.99773 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.229363 0.690439 -0.293580 2 1 0 1.841308 1.255219 -1.012908 3 6 0 0.260672 1.393357 0.493686 4 1 0 0.204561 2.486460 0.362208 5 1 0 0.118949 1.071010 1.541402 6 6 0 1.242515 -0.667794 -0.293575 7 1 0 1.865230 -1.220554 -1.013027 8 6 0 0.287719 -1.389413 0.493442 9 1 0 0.138934 -1.070478 1.541129 10 1 0 0.251418 -2.483149 0.360725 11 6 0 -1.398466 -0.738731 -0.216967 12 1 0 -2.067184 -1.238979 0.505418 13 1 0 -1.366284 -1.231064 -1.204214 14 6 0 -1.412288 0.714074 -0.215515 15 1 0 -1.391306 1.208784 -1.201950 16 1 0 -2.090278 1.199736 0.508300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100402 0.000000 3 C 1.432565 2.187994 0.000000 4 H 2.169324 2.466949 1.102411 0.000000 5 H 2.178305 3.086253 1.105306 1.844268 0.000000 6 C 1.358297 2.138685 2.414982 3.384777 2.766403 7 H 2.138651 2.475888 3.417210 4.288478 3.850438 8 C 2.414929 3.417134 2.782901 3.878985 2.679624 9 H 2.766951 3.850980 2.680007 3.747795 2.141581 10 H 3.384694 4.288358 3.878797 4.969830 3.747479 11 C 2.992304 3.886579 2.793486 3.647875 2.944414 12 H 3.902342 4.878796 3.514007 4.365803 3.344920 13 H 3.355415 4.062862 3.523838 4.329113 3.878643 14 C 2.642909 3.393311 1.939893 2.467654 2.357721 15 H 2.821652 3.238469 2.374506 2.574070 3.134618 16 H 3.452884 4.215983 2.358955 2.635011 2.442243 6 7 8 9 10 6 C 0.000000 7 H 1.100422 0.000000 8 C 1.432398 2.187809 0.000000 9 H 2.178574 3.086476 1.105217 0.000000 10 H 2.169308 2.466928 1.102357 1.844355 0.000000 11 C 2.643044 3.393756 1.941980 2.358931 2.469584 12 H 3.452354 4.215436 2.359733 2.442958 2.635301 13 H 2.819995 3.237182 2.375465 3.135024 2.575599 14 C 2.993933 3.888565 2.795943 2.945626 3.649960 15 H 3.359122 4.067235 3.527619 3.880869 4.332535 16 H 3.903611 4.880398 3.515505 3.345144 4.366802 11 12 13 14 15 11 C 0.000000 12 H 1.104206 0.000000 13 H 1.103668 1.847745 0.000000 14 C 1.452871 2.182442 2.182477 0.000000 15 H 2.182442 3.059977 2.439977 1.103735 0.000000 16 H 2.182262 2.438827 3.060337 1.104285 1.847593 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4472976 4.0407112 2.5329114 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7706805783 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.858022448907E-01 A.U. after 12 cycles Convg = 0.4992D-08 -V/T = 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.08D-01 Max=3.36D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.75D-02 Max=2.21D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.22D-03 Max=2.25D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.60D-04 Max=2.80D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.44D-05 Max=6.33D-04 LinEq1: Iter= 5 NonCon= 51 RMS=7.32D-06 Max=7.08D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.16D-06 Max=7.51D-06 LinEq1: Iter= 7 NonCon= 19 RMS=1.55D-07 Max=9.37D-07 LinEq1: Iter= 8 NonCon= 2 RMS=2.39D-08 Max=1.19D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.31D-09 Max=1.88D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 57.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002169534 -0.006843460 -0.005594055 2 1 0.002119566 0.000949586 0.002601860 3 6 -0.052826003 -0.016637962 -0.017163739 4 1 -0.001239656 -0.000880083 -0.000840450 5 1 0.002783403 0.001251838 0.000572718 6 6 0.002081149 0.006906173 -0.005622283 7 1 0.002142048 -0.000905296 0.002599003 8 6 -0.053071124 0.015719956 -0.017164769 9 1 0.002812375 -0.001184366 0.000573938 10 1 -0.001273931 0.000863232 -0.000840154 11 6 0.050885763 -0.018773300 0.021920524 12 1 -0.001821040 0.001463894 -0.001401347 13 1 -0.001878835 0.001423922 -0.000100263 14 6 0.050727379 0.019615848 0.021959263 15 1 -0.001837649 -0.001475326 -0.000098181 16 1 -0.001772978 -0.001494656 -0.001402066 ------------------------------------------------------------------- Cartesian Forces: Max 0.053071124 RMS 0.016971131 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.24715 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.229872 0.688496 -0.295242 2 1 0 1.849333 1.258908 -1.002982 3 6 0 0.244067 1.388024 0.488058 4 1 0 0.199548 2.483071 0.358860 5 1 0 0.128552 1.075390 1.543332 6 6 0 1.243001 -0.665834 -0.295245 7 1 0 1.873343 -1.224074 -1.003111 8 6 0 0.271034 -1.384369 0.487814 9 1 0 0.148640 -1.074626 1.543064 10 1 0 0.246279 -2.479831 0.357377 11 6 0 -1.382327 -0.744364 -0.209974 12 1 0 -2.073425 -1.233579 0.500671 13 1 0 -1.372486 -1.225773 -1.204464 14 6 0 -1.396195 0.719976 -0.208511 15 1 0 -1.397356 1.203318 -1.202193 16 1 0 -2.096339 1.194232 0.503553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099998 0.000000 3 C 1.440385 2.194709 0.000000 4 H 2.170234 2.464747 1.103541 0.000000 5 H 2.177831 3.078714 1.106655 1.841081 0.000000 6 C 1.354394 2.138495 2.414490 3.381161 2.766626 7 H 2.138471 2.483098 3.420698 4.289461 3.849182 8 C 2.414398 3.420586 2.772523 3.870249 2.680453 9 H 2.767134 3.849686 2.680819 3.749952 2.150110 10 H 3.381074 4.289350 3.870062 4.963122 3.749659 11 C 2.980594 3.884017 2.771188 3.638988 2.944204 12 H 3.903796 4.884823 3.499104 4.358900 3.356662 13 H 3.356096 4.073617 3.508534 4.320972 3.885723 14 C 2.627688 3.384536 1.903144 2.444752 2.349495 15 H 2.826646 3.253269 2.363331 2.573860 3.143670 16 H 3.457965 4.223997 2.348467 2.636880 2.458740 6 7 8 9 10 6 C 0.000000 7 H 1.100017 0.000000 8 C 1.440206 2.194526 0.000000 9 H 2.178099 3.078951 1.106559 0.000000 10 H 2.170243 2.464790 1.103478 1.841192 0.000000 11 C 2.627886 3.385051 1.905287 2.350761 2.446649 12 H 3.457528 4.223556 2.349339 2.459558 2.637177 13 H 2.825064 3.252069 2.364343 3.144135 2.575346 14 C 2.982172 3.885949 2.773588 2.945357 3.640977 15 H 3.359728 4.077908 3.512232 3.887875 4.324278 16 H 3.905011 4.886370 3.500555 3.356819 4.359812 11 12 13 14 15 11 C 0.000000 12 H 1.105425 0.000000 13 H 1.104926 1.843600 0.000000 14 C 1.464406 2.185854 2.185960 0.000000 15 H 2.185907 3.048817 2.429220 1.105000 0.000000 16 H 2.185655 2.427921 3.049214 1.105511 1.843428 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4663682 4.0844459 2.5504183 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9502024990 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.767458924481E-01 A.U. after 12 cycles Convg = 0.2585D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.99D-01 Max=3.30D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.58D-02 Max=2.11D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.13D-03 Max=2.23D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.66D-04 Max=1.93D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.75D-05 Max=4.74D-04 LinEq1: Iter= 5 NonCon= 51 RMS=7.32D-06 Max=5.14D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.07D-06 Max=6.61D-06 LinEq1: Iter= 7 NonCon= 15 RMS=1.25D-07 Max=7.53D-07 LinEq1: Iter= 8 NonCon= 2 RMS=1.73D-08 Max=7.93D-08 LinEq1: Iter= 9 NonCon= 0 RMS=2.54D-09 Max=1.42D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 55.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001100272 -0.005642790 -0.005311201 2 1 0.002270625 0.001056972 0.002943294 3 6 -0.056491986 -0.018613224 -0.019836829 4 1 -0.001537695 -0.001018172 -0.001009509 5 1 0.002520901 0.001225824 0.000265974 6 6 0.001038589 0.005689448 -0.005335564 7 1 0.002295772 -0.001009138 0.002940790 8 6 -0.056777386 0.017629212 -0.019834808 9 1 0.002550550 -0.001165438 0.000268095 10 1 -0.001573806 0.000995605 -0.001009591 11 6 0.055322067 -0.018370544 0.024150135 12 1 -0.001470109 0.001611831 -0.001343828 13 1 -0.001521547 0.001577004 0.000136570 14 6 0.055168090 0.019289681 0.024181762 15 1 -0.001476892 -0.001621676 0.000138359 16 1 -0.001417445 -0.001634594 -0.001343648 ------------------------------------------------------------------- Cartesian Forces: Max 0.056777386 RMS 0.018280970 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 1.49657 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.230033 0.687011 -0.296705 2 1 0 1.857285 1.262704 -0.992554 3 6 0 0.227546 1.382485 0.482040 4 1 0 0.193843 2.479435 0.355151 5 1 0 0.136540 1.079379 1.544011 6 6 0 1.243147 -0.664338 -0.296714 7 1 0 1.881385 -1.227703 -0.992690 8 6 0 0.254425 -1.379118 0.481797 9 1 0 0.156727 -1.078424 1.543752 10 1 0 0.240449 -2.476280 0.353668 11 6 0 -1.366012 -0.749497 -0.202815 12 1 0 -2.077942 -1.228041 0.496466 13 1 0 -1.376990 -1.220313 -1.203840 14 6 0 -1.379924 0.725380 -0.201345 15 1 0 -1.401705 1.197719 -1.201564 16 1 0 -2.100673 1.188627 0.499348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099579 0.000000 3 C 1.447449 2.201097 0.000000 4 H 2.170573 2.462475 1.104778 0.000000 5 H 2.176674 3.070624 1.108123 1.837614 0.000000 6 C 1.351413 2.138891 2.413999 3.377762 2.766477 7 H 2.138875 2.490524 3.423901 4.290379 3.847332 8 C 2.413869 3.423755 2.761734 3.861106 2.680747 9 H 2.766953 3.847808 2.681105 3.751335 2.157898 10 H 3.377672 4.290277 3.860921 4.955934 3.751057 11 C 2.968471 3.881017 2.748418 3.629115 2.941743 12 H 3.903747 4.889479 3.482862 4.350443 3.365334 13 H 3.355197 4.082959 3.491602 4.311160 3.889736 14 C 2.611980 3.375538 1.866216 2.421392 2.339069 15 H 2.829424 3.266333 2.350132 2.571367 3.149347 16 H 3.461057 4.230448 2.336340 2.636623 2.471513 6 7 8 9 10 6 C 0.000000 7 H 1.099596 0.000000 8 C 1.447259 2.200917 0.000000 9 H 2.176945 3.070874 1.108021 0.000000 10 H 2.170606 2.462579 1.104706 1.837746 0.000000 11 C 2.612236 3.376118 1.868404 2.340390 2.423256 12 H 3.460711 4.230113 2.337301 2.472436 2.636934 13 H 2.827915 3.265218 2.351193 3.149870 2.572818 14 C 2.970002 3.882898 2.750762 2.942850 3.631015 15 H 3.358758 4.087173 3.495220 3.891825 4.314358 16 H 3.904910 4.890973 3.484266 3.365436 4.351277 11 12 13 14 15 11 C 0.000000 12 H 1.106726 0.000000 13 H 1.106273 1.839139 0.000000 14 C 1.474943 2.188612 2.188773 0.000000 15 H 2.188704 3.037255 2.418160 1.106354 0.000000 16 H 2.188397 2.416777 3.037690 1.106819 1.838951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4874654 4.1309238 2.5687112 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1544069566 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.671492306999E-01 A.U. after 11 cycles Convg = 0.8536D-08 -V/T = 1.0031 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.92D-01 Max=3.25D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.45D-02 Max=2.01D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.04D-03 Max=2.18D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.67D-04 Max=2.03D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.80D-05 Max=4.77D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.97D-06 Max=4.76D-05 LinEq1: Iter= 6 NonCon= 51 RMS=9.93D-07 Max=5.99D-06 LinEq1: Iter= 7 NonCon= 13 RMS=1.16D-07 Max=6.24D-07 LinEq1: Iter= 8 NonCon= 2 RMS=1.22D-08 Max=5.39D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.78D-09 Max=8.64D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015535 -0.004530404 -0.004896504 2 1 0.002346162 0.001135706 0.003226510 3 6 -0.058835049 -0.020133953 -0.022100945 4 1 -0.001810243 -0.001130370 -0.001163486 5 1 0.002161348 0.001160220 -0.000051283 6 6 -0.000054540 0.004559560 -0.004917065 7 1 0.002373271 -0.001085949 0.003224512 8 6 -0.059165846 0.019112628 -0.022102413 9 1 0.002190344 -0.001108251 -0.000048948 10 1 -0.001847502 0.001102755 -0.001163835 11 6 0.058502864 -0.017542472 0.025840013 12 1 -0.001047359 0.001709693 -0.001224181 13 1 -0.001100332 0.001686601 0.000370162 14 6 0.058348189 0.018511064 0.025859802 15 1 -0.001053318 -0.001723272 0.000371349 16 1 -0.000992452 -0.001723556 -0.001223688 ------------------------------------------------------------------- Cartesian Forces: Max 0.059165846 RMS 0.019197945 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 1.74599 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.229882 0.685872 -0.297989 2 1 0 1.865097 1.266581 -0.981663 3 6 0 0.211138 1.376789 0.475680 4 1 0 0.187512 2.475603 0.351103 5 1 0 0.142983 1.082987 1.543599 6 6 0 1.242987 -0.663193 -0.298003 7 1 0 1.889289 -1.231414 -0.981805 8 6 0 0.237920 -1.373706 0.475435 9 1 0 0.163261 -1.081876 1.543347 10 1 0 0.233995 -2.472544 0.349618 11 6 0 -1.349572 -0.754181 -0.195520 12 1 0 -2.080836 -1.222436 0.492846 13 1 0 -1.379917 -1.214735 -1.202469 14 6 0 -1.363527 0.730335 -0.194047 15 1 0 -1.404478 1.192035 -1.200191 16 1 0 -2.103387 1.182986 0.495730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099150 0.000000 3 C 1.453881 2.207164 0.000000 4 H 2.170482 2.460140 1.106105 0.000000 5 H 2.174970 3.062079 1.109691 1.833960 0.000000 6 C 1.349129 2.139729 2.413468 3.374523 2.765981 7 H 2.139721 2.498113 3.426832 4.291231 3.844958 8 C 2.413304 3.426654 2.750626 3.851646 2.680546 9 H 2.766429 3.845409 2.680903 3.752025 2.164958 10 H 3.374430 4.291138 3.851465 4.948366 3.751757 11 C 2.955984 3.877576 2.725319 3.618415 2.937251 12 H 3.902296 4.892828 3.465460 4.340620 3.371117 13 H 3.352827 4.090942 3.473275 4.299885 3.890970 14 C 2.595873 3.366291 1.829210 2.397680 2.326661 15 H 2.830199 3.277718 2.335143 2.566806 3.151969 16 H 3.462340 4.235392 2.322712 2.634387 2.480768 6 7 8 9 10 6 C 0.000000 7 H 1.099166 0.000000 8 C 1.453683 2.206992 0.000000 9 H 2.175241 3.062340 1.109583 0.000000 10 H 2.170537 2.460303 1.106025 1.834108 0.000000 11 C 2.596179 3.366930 1.831427 2.328027 2.399507 12 H 3.462080 4.235159 2.323750 2.481790 2.634716 13 H 2.828761 3.276687 2.336243 3.152548 2.568223 14 C 2.957473 3.879412 2.727605 2.938321 3.620233 15 H 3.356321 4.095082 3.476811 3.893004 4.302980 16 H 3.903411 4.894272 3.466815 3.371172 4.341383 11 12 13 14 15 11 C 0.000000 12 H 1.108087 0.000000 13 H 1.107690 1.834514 0.000000 14 C 1.484582 2.190814 2.191000 0.000000 15 H 2.190920 3.025475 2.406896 1.107777 0.000000 16 H 2.190589 2.405529 3.025947 1.108186 1.834312 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5104109 4.1799214 2.5877001 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3811335988 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.571914814749E-01 A.U. after 11 cycles Convg = 0.4956D-08 -V/T = 1.0027 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.86D-01 Max=3.22D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.35D-02 Max=1.91D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.96D-03 Max=2.13D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.63D-04 Max=2.00D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.70D-05 Max=4.63D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.54D-06 Max=4.38D-05 LinEq1: Iter= 6 NonCon= 51 RMS=9.20D-07 Max=5.48D-06 LinEq1: Iter= 7 NonCon= 13 RMS=1.08D-07 Max=5.91D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.03D-08 Max=4.34D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.06D-09 Max=4.31D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 53.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001081749 -0.003591682 -0.004426719 2 1 0.002363805 0.001190542 0.003458649 3 6 -0.060024778 -0.021179768 -0.023897805 4 1 -0.002044509 -0.001213143 -0.001299433 5 1 0.001762166 0.001075629 -0.000348406 6 6 -0.001104013 0.003603881 -0.004443596 7 1 0.002392190 -0.001140159 0.003457315 8 6 -0.060409347 0.020148534 -0.023910914 9 1 0.001789455 -0.001032425 -0.000346504 10 1 -0.002082453 0.001181525 -0.001300047 11 6 0.060529821 -0.016477024 0.027013485 12 1 -0.000607475 0.001765864 -0.001065892 13 1 -0.000670716 0.001761075 0.000579883 14 6 0.060362411 0.017467867 0.027015380 15 1 -0.000622494 -0.001789693 0.000580100 16 1 -0.000552315 -0.001771026 -0.001065495 ------------------------------------------------------------------- Cartesian Forces: Max 0.060529821 RMS 0.019758656 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 1.99543 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.229457 0.684989 -0.299117 2 1 0 1.872746 1.270530 -0.970305 3 6 0 0.194866 1.370982 0.469023 4 1 0 0.180619 2.471622 0.346724 5 1 0 0.148011 1.086256 1.542254 6 6 0 1.242558 -0.662309 -0.299136 7 1 0 1.897032 -1.235199 -0.970450 8 6 0 0.221536 -1.368176 0.468772 9 1 0 0.168372 -1.085019 1.542008 10 1 0 0.226979 -2.468670 0.345237 11 6 0 -1.333047 -0.758468 -0.188115 12 1 0 -2.082258 -1.216797 0.489821 13 1 0 -1.381439 -1.209058 -1.200474 14 6 0 -1.347051 0.734890 -0.186644 15 1 0 -1.405846 1.186277 -1.198196 16 1 0 -2.104634 1.177340 0.492705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098713 0.000000 3 C 1.459797 2.212925 0.000000 4 H 2.170076 2.457739 1.107505 0.000000 5 H 2.172830 3.053133 1.111345 1.830190 0.000000 6 C 1.347362 2.140905 2.412883 3.371406 2.765181 7 H 2.140903 2.505847 3.429524 4.292033 3.842123 8 C 2.412685 3.429316 2.739289 3.841956 2.679926 9 H 2.765605 3.842553 2.680287 3.752139 2.171370 10 H 3.371308 4.291947 3.841781 4.940510 3.751877 11 C 2.943182 3.873728 2.702019 3.607038 2.930993 12 H 3.899573 4.894979 3.447075 4.329610 3.374280 13 H 3.349125 4.097689 3.453776 4.287336 3.889761 14 C 2.579445 3.356803 1.792211 2.373709 2.312522 15 H 2.829215 3.287583 2.318624 2.560423 3.151911 16 H 3.462017 4.238943 2.307760 2.630373 2.486818 6 7 8 9 10 6 C 0.000000 7 H 1.098727 0.000000 8 C 1.459595 2.212765 0.000000 9 H 2.173101 3.053401 1.111233 0.000000 10 H 2.170151 2.457958 1.107419 1.830351 0.000000 11 C 2.579790 3.357489 1.794429 2.313919 2.375487 12 H 3.461836 4.238806 2.308858 2.487930 2.630716 13 H 2.827845 3.286635 2.319748 3.152540 2.561807 14 C 2.944638 3.875523 2.704242 2.932032 3.608776 15 H 3.352555 4.101758 3.457222 3.891743 4.290331 16 H 3.900643 4.896376 3.448375 3.374294 4.330306 11 12 13 14 15 11 C 0.000000 12 H 1.109495 0.000000 13 H 1.109163 1.829837 0.000000 14 C 1.493425 2.192537 2.192708 0.000000 15 H 2.192623 3.013585 2.395460 1.109254 0.000000 16 H 2.192308 2.394243 3.014093 1.109599 1.829626 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5350113 4.2312001 2.6072820 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6280901771 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.470484602856E-01 A.U. after 11 cycles Convg = 0.3384D-08 -V/T = 1.0022 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.82D-01 Max=3.20D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.26D-02 Max=1.80D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.89D-03 Max=2.07D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.57D-04 Max=1.88D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.54D-05 Max=4.44D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.15D-06 Max=4.02D-05 LinEq1: Iter= 6 NonCon= 51 RMS=8.51D-07 Max=4.97D-06 LinEq1: Iter= 7 NonCon= 3 RMS=1.01D-07 Max=5.18D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.68D-09 Max=4.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 52.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002045200 -0.002829142 -0.003938946 2 1 0.002336461 0.001224454 0.003643240 3 6 -0.060025550 -0.021690611 -0.025142448 4 1 -0.002231964 -0.001262620 -0.001415844 5 1 0.001360773 0.000986104 -0.000607899 6 6 -0.002057127 0.002826082 -0.003952285 7 1 0.002365406 -0.001174536 0.003642742 8 6 -0.060473866 0.020678975 -0.025176498 9 1 0.001385501 -0.000951355 -0.000607086 10 1 -0.002270268 0.001228322 -0.001416799 11 6 0.061328712 -0.015224992 0.027629336 12 1 -0.000186052 0.001786598 -0.000885330 13 1 -0.000267959 0.001806196 0.000753944 14 6 0.061133246 0.016208076 0.027606422 15 1 -0.000219696 -0.001827530 0.000752768 16 1 -0.000132419 -0.001784020 -0.000885319 ------------------------------------------------------------------- Cartesian Forces: Max 0.061328712 RMS 0.019936485 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.24487 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228788 0.684294 -0.300114 2 1 0 1.880259 1.274562 -0.958418 3 6 0 0.178747 1.365109 0.462107 4 1 0 0.173199 2.467535 0.342000 5 1 0 0.151782 1.089252 1.540117 6 6 0 1.241885 -0.661617 -0.300135 7 1 0 1.904639 -1.239071 -0.958563 8 6 0 0.205287 -1.362571 0.461843 9 1 0 0.172216 -1.087916 1.539871 10 1 0 0.219436 -2.464694 0.340508 11 6 0 -1.316469 -0.762397 -0.180617 12 1 0 -2.082367 -1.211127 0.487379 13 1 0 -1.381736 -1.203264 -1.197961 14 6 0 -1.330530 0.739081 -0.179156 15 1 0 -1.405991 1.180424 -1.195690 16 1 0 -2.104576 1.171685 0.490262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098270 0.000000 3 C 1.465290 2.218385 0.000000 4 H 2.169452 2.455265 1.108963 0.000000 5 H 2.170341 3.043789 1.113072 1.826364 0.000000 6 C 1.345975 2.142346 2.412238 3.368385 2.764126 7 H 2.142351 2.513751 3.432020 4.292817 3.838880 8 C 2.412009 3.431784 2.727809 3.832114 2.678987 9 H 2.764528 3.839292 2.679356 3.751816 2.177264 10 H 3.368281 4.292736 3.831949 4.932446 3.751556 11 C 2.930107 3.869528 2.678628 3.595094 2.923233 12 H 3.895704 4.896058 3.427866 4.317553 3.375118 13 H 3.344225 4.103367 3.433289 4.273648 3.886435 14 C 2.562761 3.347112 1.755291 2.349544 2.296904 15 H 2.826705 3.296149 2.300825 2.552447 3.149541 16 H 3.460282 4.241246 2.291674 2.624779 2.490008 6 7 8 9 10 6 C 0.000000 7 H 1.098282 0.000000 8 C 1.465088 2.218243 0.000000 9 H 2.170609 3.044062 1.112957 0.000000 10 H 2.169543 2.455534 1.108873 1.826532 0.000000 11 C 2.563127 3.347829 1.757471 2.298310 2.351253 12 H 3.460172 4.241196 2.292803 2.491197 2.625128 13 H 2.825396 3.295278 2.301949 3.150206 2.553790 14 C 2.931538 3.871290 2.680775 2.924247 3.596752 15 H 3.347594 4.107367 3.436634 3.888367 4.276542 16 H 3.896733 4.897412 3.429100 3.375094 4.318184 11 12 13 14 15 11 C 0.000000 12 H 1.110935 0.000000 13 H 1.110681 1.825189 0.000000 14 C 1.501544 2.193818 2.193921 0.000000 15 H 2.193842 3.001620 2.383813 1.110774 0.000000 16 H 2.193596 2.382917 3.002162 1.111041 1.824974 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5610967 4.2845459 2.6273571 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8932633797 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.369210355429E-01 A.U. after 11 cycles Convg = 0.2928D-08 -V/T = 1.0017 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.78D-01 Max=3.18D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.19D-02 Max=1.73D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.83D-03 Max=2.02D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.49D-04 Max=1.73D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.35D-05 Max=4.23D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.80D-06 Max=3.66D-05 LinEq1: Iter= 6 NonCon= 49 RMS=7.89D-07 Max=4.43D-06 LinEq1: Iter= 7 NonCon= 3 RMS=9.44D-08 Max=4.25D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.17D-09 Max=3.85D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 51.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002871486 -0.002215503 -0.003448089 2 1 0.002272977 0.001238083 0.003779863 3 6 -0.058661004 -0.021568881 -0.025723463 4 1 -0.002365787 -0.001273516 -0.001511738 5 1 0.000981389 0.000901015 -0.000818538 6 6 -0.002879465 0.002199645 -0.003458088 7 1 0.002301665 -0.001189610 0.003780390 8 6 -0.059181239 0.020609996 -0.025787726 9 1 0.001002830 -0.000873980 -0.000819473 10 1 -0.002404177 0.001238054 -0.001513165 11 6 0.060693940 -0.013754303 0.027597287 12 1 0.000192720 0.001774690 -0.000692750 13 1 0.000085657 0.001823979 0.000884427 14 6 0.060456079 0.014695585 0.027542987 15 1 0.000132759 -0.001839351 0.000881406 16 1 0.000243143 -0.001765902 -0.000693329 ------------------------------------------------------------------- Cartesian Forces: Max 0.060693940 RMS 0.019661732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.49432 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227892 0.683737 -0.300998 2 1 0 1.887711 1.278712 -0.945864 3 6 0 0.162803 1.359215 0.454955 4 1 0 0.165245 2.463377 0.336872 5 1 0 0.154455 1.092067 1.537298 6 6 0 1.240987 -0.661066 -0.301022 7 1 0 1.912185 -1.243063 -0.946005 8 6 0 0.189188 -1.356932 0.454668 9 1 0 0.174953 -1.090653 1.537047 10 1 0 0.211355 -2.460653 0.335375 11 6 0 -1.299864 -0.765984 -0.173035 12 1 0 -2.081308 -1.205398 0.485511 13 1 0 -1.380973 -1.197305 -1.195018 14 6 0 -1.313998 0.742920 -0.171593 15 1 0 -1.405076 1.174422 -1.192760 16 1 0 -2.103358 1.165990 0.488390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097819 0.000000 3 C 1.470426 2.223529 0.000000 4 H 2.168689 2.452699 1.110461 0.000000 5 H 2.167564 3.033992 1.114856 1.822534 0.000000 6 C 1.344867 2.144017 2.411538 3.365453 2.762870 7 H 2.144026 2.521893 3.434367 4.293631 3.835263 8 C 2.411280 3.434107 2.716275 3.822199 2.677852 9 H 2.763250 3.835658 2.678231 3.751218 2.182816 10 H 3.365339 4.293552 3.822047 4.924246 3.750957 11 C 2.916782 3.865059 2.655228 3.582641 2.914213 12 H 3.890788 4.896196 3.407961 4.304532 3.373905 13 H 3.338228 4.108166 3.411956 4.258881 3.881277 14 C 2.545870 3.337290 1.718523 2.325224 2.280037 15 H 2.822859 3.303677 2.281964 2.543047 3.145177 16 H 3.457301 4.242454 2.274629 2.617772 2.490661 6 7 8 9 10 6 C 0.000000 7 H 1.097830 0.000000 8 C 1.470231 2.223415 0.000000 9 H 2.167826 3.034263 1.114742 0.000000 10 H 2.168792 2.453015 1.110370 1.822701 0.000000 11 C 2.546235 3.338015 1.720612 2.281419 2.326836 12 H 3.457249 4.242480 2.275755 2.491908 2.618111 13 H 2.821605 3.302876 2.283057 3.145863 2.544338 14 C 2.918198 3.866794 2.657283 2.915204 3.584215 15 H 3.341536 4.112097 3.415179 3.883156 4.261668 16 H 3.891779 4.897510 3.409111 3.373843 4.305095 11 12 13 14 15 11 C 0.000000 12 H 1.112394 0.000000 13 H 1.112235 1.820635 0.000000 14 C 1.508972 2.194651 2.194621 0.000000 15 H 2.194558 2.989552 2.371850 1.112326 0.000000 16 H 2.194449 2.371492 2.990128 1.112499 1.820421 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5885399 4.3397904 2.6478357 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1751325747 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.270533285133E-01 A.U. after 10 cycles Convg = 0.8219D-08 -V/T = 1.0013 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.76D-01 Max=3.17D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.14D-02 Max=1.72D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.78D-03 Max=1.97D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.42D-04 Max=1.56D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.15D-05 Max=4.03D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.51D-06 Max=3.23D-05 LinEq1: Iter= 6 NonCon= 47 RMS=7.33D-07 Max=3.77D-06 LinEq1: Iter= 7 NonCon= 3 RMS=8.81D-08 Max=3.90D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.73D-09 Max=3.87D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003529445 -0.001717638 -0.002956801 2 1 0.002178888 0.001229257 0.003863631 3 6 -0.055667511 -0.020686601 -0.025508221 4 1 -0.002438481 -0.001238667 -0.001585851 5 1 0.000640673 0.000827053 -0.000971200 6 6 -0.003539727 0.001692139 -0.002963748 7 1 0.002206338 -0.001183172 0.003865372 8 6 -0.056260720 0.019816958 -0.025609882 9 1 0.000658200 -0.000806670 -0.000974490 10 1 -0.002476605 0.001203674 -0.001587910 11 6 0.058328333 -0.011989094 0.026792487 12 1 0.000510182 0.001728991 -0.000494057 13 1 0.000374642 0.001812302 0.000964368 14 6 0.058040136 0.012850893 0.026702575 15 1 0.000419335 -0.001823423 0.000959103 16 1 0.000555762 -0.001716001 -0.000495378 ------------------------------------------------------------------- Cartesian Forces: Max 0.058328333 RMS 0.018837343 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.74378 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226778 0.683282 -0.301789 2 1 0 1.895237 1.283038 -0.932389 3 6 0 0.147061 1.353355 0.447575 4 1 0 0.156688 2.459187 0.331223 5 1 0 0.156180 1.094822 1.533877 6 6 0 1.239869 -0.660619 -0.301814 7 1 0 1.919805 -1.247232 -0.932522 8 6 0 0.173262 -1.351312 0.447252 9 1 0 0.176731 -1.093346 1.533610 10 1 0 0.202666 -2.456581 0.329717 11 6 0 -1.283259 -0.769216 -0.165367 12 1 0 -2.079196 -1.199551 0.484225 13 1 0 -1.379282 -1.191092 -1.191709 14 6 0 -1.297485 0.746390 -0.163957 15 1 0 -1.403237 1.168174 -1.189473 16 1 0 -2.101097 1.160190 0.487097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097361 0.000000 3 C 1.475240 2.228309 0.000000 4 H 2.167864 2.450019 1.111977 0.000000 5 H 2.164535 3.023609 1.116680 1.818754 0.000000 6 C 1.343964 2.145911 2.410789 3.362618 2.761470 7 H 2.145925 2.530389 3.436617 4.294551 3.831281 8 C 2.410504 3.436336 2.704794 3.812300 2.676680 9 H 2.761828 3.831660 2.677069 3.750550 2.188264 10 H 3.362491 4.294469 3.812165 4.915983 3.750284 11 C 2.903213 3.860428 2.631885 3.569682 2.904143 12 H 3.884886 4.895524 3.387462 4.290565 3.370878 13 H 3.331184 4.112304 3.389866 4.243002 3.874515 14 C 2.528811 3.327454 1.681991 2.300760 2.262119 15 H 2.817816 3.310471 2.262221 2.532311 3.139076 16 H 3.453192 4.242726 2.256788 2.609461 2.489040 6 7 8 9 10 6 C 0.000000 7 H 1.097370 0.000000 8 C 1.475061 2.228233 0.000000 9 H 2.164786 3.023871 1.116571 0.000000 10 H 2.167972 2.450376 1.111890 1.818912 0.000000 11 C 2.529147 3.328159 1.683921 2.263438 2.302234 12 H 3.453186 4.242812 2.257867 2.490320 2.609768 13 H 2.816605 3.309729 2.263241 3.139760 2.533527 14 C 2.904624 3.862146 2.633823 2.905111 3.571161 15 H 3.334431 4.116165 3.392938 3.876332 4.245670 16 H 3.885843 4.896800 3.388501 3.370773 4.291052 11 12 13 14 15 11 C 0.000000 12 H 1.113855 0.000000 13 H 1.113813 1.816234 0.000000 14 C 1.515673 2.194971 2.194721 0.000000 15 H 2.194691 2.977299 2.359389 1.113898 0.000000 16 H 2.194806 2.359844 2.977907 1.113955 1.816029 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6172650 4.3968189 2.6686358 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4727330607 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.177429882677E-01 A.U. after 11 cycles Convg = 0.4337D-08 -V/T = 1.0008 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.74D-01 Max=3.16D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.10D-02 Max=1.73D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.74D-03 Max=1.93D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.36D-04 Max=1.40D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.96D-05 Max=3.82D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.27D-06 Max=2.57D-05 LinEq1: Iter= 6 NonCon= 43 RMS=6.84D-07 Max=2.81D-06 LinEq1: Iter= 7 NonCon= 3 RMS=8.22D-08 Max=3.54D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.34D-09 Max=3.38D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003980264 -0.001305094 -0.002459942 2 1 0.002056864 0.001192218 0.003883910 3 6 -0.050741844 -0.018896396 -0.024352002 4 1 -0.002439520 -0.001148975 -0.001635837 5 1 0.000352003 0.000770038 -0.001056576 6 6 -0.003998811 0.001273960 -0.002464282 7 1 0.002081855 -0.001149479 0.003887016 8 6 -0.051394750 0.018153682 -0.024493176 9 1 0.000365144 -0.000754981 -0.001062642 10 1 -0.002476782 0.001116099 -0.001638666 11 6 0.053880254 -0.009840889 0.025069775 12 1 0.000748999 0.001644118 -0.000292780 13 1 0.000585348 0.001764552 0.000986340 14 6 0.053546945 0.010583935 0.024945215 15 1 0.000626358 -0.001773423 0.000978617 16 1 0.000788202 -0.001629365 -0.000294969 ------------------------------------------------------------------- Cartesian Forces: Max 0.053880254 RMS 0.017352832 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.99323 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225436 0.682901 -0.302498 2 1 0 1.903069 1.287633 -0.917557 3 6 0 0.131576 1.347612 0.439945 4 1 0 0.147372 2.455017 0.324824 5 1 0 0.157092 1.097699 1.529893 6 6 0 1.238518 -0.660249 -0.302524 7 1 0 1.927729 -1.251666 -0.917675 8 6 0 0.157558 -1.345786 0.439571 9 1 0 0.177684 -1.096173 1.529599 10 1 0 0.193208 -2.452533 0.323306 11 6 0 -1.266695 -0.772029 -0.157600 12 1 0 -2.076106 -1.193496 0.483576 13 1 0 -1.376769 -1.184485 -1.188079 14 6 0 -1.281034 0.749422 -0.156236 15 1 0 -1.400576 1.161533 -1.185877 16 1 0 -2.097870 1.154187 0.486438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096898 0.000000 3 C 1.479727 2.232622 0.000000 4 H 2.167061 2.447197 1.113485 0.000000 5 H 2.161267 3.012395 1.118522 1.815102 0.000000 6 C 1.343214 2.148054 2.409998 3.359918 2.760003 7 H 2.148071 2.539418 3.438829 4.295693 3.826913 8 C 2.409689 3.438531 2.693523 3.802548 2.675710 9 H 2.760338 3.827277 2.676108 3.750113 2.193969 10 H 3.359772 4.295602 3.802434 4.907764 3.749840 11 C 2.889382 3.855793 2.608658 3.556142 2.893213 12 H 3.878009 4.894181 3.366450 4.275594 3.366233 13 H 3.323079 4.116052 3.367058 4.225856 3.866325 14 C 2.511615 3.317800 1.645822 2.276142 2.243331 15 H 2.811652 3.316922 2.241743 2.520211 3.131423 16 H 3.448027 4.242231 2.238304 2.599883 2.485325 6 7 8 9 10 6 C 0.000000 7 H 1.096903 0.000000 8 C 1.479575 2.232595 0.000000 9 H 2.161498 3.012638 1.118424 0.000000 10 H 2.167168 2.447586 1.113408 1.815240 0.000000 11 C 2.511889 3.318450 1.647514 2.244535 2.277428 12 H 3.448048 4.242356 2.239281 2.486604 2.600124 13 H 2.810473 3.316224 2.242637 3.132075 2.521321 14 C 2.890799 3.857500 2.610446 2.894152 3.557508 15 H 3.326262 4.119839 3.369941 3.868067 4.228386 16 H 3.878933 4.895417 3.367345 3.366073 4.275988 11 12 13 14 15 11 C 0.000000 12 H 1.115297 0.000000 13 H 1.115403 1.812067 0.000000 14 C 1.521519 2.194636 2.194051 0.000000 15 H 2.194069 2.964722 2.346139 1.115476 0.000000 16 H 2.194526 2.347785 2.965363 1.115385 1.811880 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6472470 4.4555679 2.6896675 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7855850101 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.934358217737E-02 A.U. after 10 cycles Convg = 0.9438D-08 -V/T = 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.72D-01 Max=3.16D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.06D-02 Max=1.72D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.71D-03 Max=1.90D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.30D-04 Max=1.66D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.78D-05 Max=3.63D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.07D-06 Max=2.60D-05 LinEq1: Iter= 6 NonCon= 43 RMS=6.43D-07 Max=2.87D-06 LinEq1: Iter= 7 NonCon= 3 RMS=7.68D-08 Max=3.42D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.96D-09 Max=3.94D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004166386 -0.000951453 -0.001945131 2 1 0.001906254 0.001115841 0.003821462 3 6 -0.043593700 -0.016047469 -0.022111624 4 1 -0.002352374 -0.000993855 -0.001657192 5 1 0.000128839 0.000736662 -0.001064197 6 6 -0.004198526 0.000919877 -0.001947577 7 1 0.001927269 -0.001077453 0.003825978 8 6 -0.044269952 0.015466512 -0.022285562 9 1 0.000137415 -0.000725347 -0.001073050 10 1 -0.002387681 0.000964618 -0.001660831 11 6 0.046985004 -0.007243123 0.022280294 12 1 0.000890099 0.001509762 -0.000092248 13 1 0.000701676 0.001668618 0.000942189 14 6 0.046632620 0.007830310 0.022130705 15 1 0.000737798 -0.001677439 0.000932203 16 1 0.000921641 -0.001496061 -0.000095420 ------------------------------------------------------------------- Cartesian Forces: Max 0.046985004 RMS 0.015100094 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 3.24268 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.223837 0.682577 -0.303128 2 1 0 1.911632 1.292635 -0.900569 3 6 0 0.116449 1.342131 0.432000 4 1 0 0.136996 2.450968 0.317226 5 1 0 0.157328 1.101031 1.525340 6 6 0 1.236902 -0.659936 -0.303155 7 1 0 1.936380 -1.256500 -0.900664 8 6 0 0.142174 -1.340494 0.431553 9 1 0 0.177949 -1.099457 1.525002 10 1 0 0.182677 -2.448605 0.315689 11 6 0 -1.250255 -0.774279 -0.149702 12 1 0 -2.072063 -1.187090 0.483717 13 1 0 -1.373521 -1.177253 -1.184152 14 6 0 -1.264729 0.751864 -0.148398 15 1 0 -1.397177 1.154256 -1.181998 16 1 0 -2.093703 1.147831 0.486561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096435 0.000000 3 C 1.483823 2.236263 0.000000 4 H 2.166395 2.444196 1.114950 0.000000 5 H 2.157739 2.999888 1.120354 1.811707 0.000000 6 C 1.342577 2.150511 2.409179 3.357438 2.758601 7 H 2.150532 2.549255 3.441079 4.297250 3.822103 8 C 2.408852 3.440770 2.682748 3.793188 2.675377 9 H 2.758910 3.822454 2.675778 3.750455 2.200584 10 H 3.357268 4.297144 3.793098 4.899786 3.750175 11 C 2.875256 3.851423 2.585623 3.541850 2.881638 12 H 3.870108 4.892353 3.345029 4.259474 3.360158 13 H 3.313825 4.119829 3.343539 4.207111 3.856867 14 C 2.494333 3.308695 1.610257 2.251353 2.223862 15 H 2.804390 3.323638 2.220664 2.506555 3.122338 16 H 3.441821 4.241203 2.219347 2.588987 2.479595 6 7 8 9 10 6 C 0.000000 7 H 1.096437 0.000000 8 C 1.483707 2.236299 0.000000 9 H 2.157943 3.000099 1.120271 0.000000 10 H 2.166494 2.444607 1.114888 1.811812 0.000000 11 C 2.494508 3.309248 1.611619 2.224891 2.252388 12 H 3.441847 4.241338 2.220158 2.480828 2.589114 13 H 2.803227 3.322963 2.221369 3.122919 2.507510 14 C 2.876680 3.853119 2.587214 2.882529 3.543072 15 H 3.316931 4.123529 3.346181 3.858509 4.209467 16 H 3.870995 4.893543 3.345733 3.359921 4.259749 11 12 13 14 15 11 C 0.000000 12 H 1.116693 0.000000 13 H 1.116991 1.808271 0.000000 14 C 1.526211 2.193376 2.192285 0.000000 15 H 2.192365 2.951606 2.331630 1.117046 0.000000 16 H 2.193340 2.335023 2.952280 1.116763 1.808115 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6784866 4.5159876 2.7107762 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1132785520 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.225682164228E-02 A.U. after 10 cycles Convg = 0.6332D-08 -V/T = 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.71D-01 Max=3.15D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.04D-02 Max=1.65D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.68D-03 Max=1.88D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.25D-04 Max=1.37D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.62D-05 Max=3.44D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.90D-06 Max=2.66D-05 LinEq1: Iter= 6 NonCon= 40 RMS=6.09D-07 Max=2.70D-06 LinEq1: Iter= 7 NonCon= 3 RMS=7.19D-08 Max=3.20D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.61D-09 Max=2.96D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003993323 -0.000632397 -0.001388730 2 1 0.001720527 0.000979387 0.003641829 3 6 -0.034027955 -0.012014975 -0.018669924 4 1 -0.002149426 -0.000762724 -0.001641286 5 1 -0.000012410 0.000736471 -0.000982720 6 6 -0.004042826 0.000607361 -0.001390443 7 1 0.001735636 -0.000946416 0.003647557 8 6 -0.034659311 0.011621435 -0.018856805 9 1 -0.000007943 -0.000727061 -0.000993622 10 1 -0.002180816 0.000738378 -0.001645532 11 6 0.037330762 -0.004210307 0.018298505 12 1 0.000910224 0.001308940 0.000101300 13 1 0.000700212 0.001504201 0.000824237 14 6 0.037012772 0.004612174 0.018145632 15 1 0.000730484 -0.001515174 0.000812916 16 1 0.000933392 -0.001299294 0.000097088 ------------------------------------------------------------------- Cartesian Forces: Max 0.037330762 RMS 0.011999696 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 3.49209 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.221927 0.682301 -0.303646 2 1 0 1.921833 1.298249 -0.879803 3 6 0 0.101931 1.337254 0.423559 4 1 0 0.124983 2.447280 0.307407 5 1 0 0.157094 1.105592 1.520126 6 6 0 1.234962 -0.659669 -0.303674 7 1 0 1.946655 -1.261926 -0.879862 8 6 0 0.127361 -1.335768 0.423020 9 1 0 0.177732 -1.103960 1.519724 10 1 0 0.170494 -2.445046 0.305843 11 6 0 -1.234173 -0.775647 -0.141601 12 1 0 -2.067038 -1.180119 0.485031 13 1 0 -1.369698 -1.168994 -1.179917 14 6 0 -1.248789 0.753386 -0.140370 15 1 0 -1.393192 1.145918 -1.177830 16 1 0 -2.088563 1.140894 0.487845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096000 0.000000 3 C 1.487341 2.238821 0.000000 4 H 2.166061 2.440985 1.116324 0.000000 5 H 2.153878 2.985143 1.122127 1.808824 0.000000 6 C 1.342033 2.153406 2.408388 3.355384 2.757570 7 H 2.153433 2.560295 3.443494 4.299570 3.816754 8 C 2.408053 3.443185 2.673143 3.784814 2.676708 9 H 2.757852 3.817096 2.677097 3.752839 2.209648 10 H 3.355188 4.299442 3.784752 4.892537 3.752558 11 C 2.860821 3.847903 2.562992 3.526495 2.869847 12 H 3.861077 4.890416 3.323458 4.241996 3.353008 13 H 3.303281 4.124504 3.319353 4.186125 3.846436 14 C 2.477125 3.300981 1.575868 2.226438 2.204042 15 H 2.796067 3.331878 2.199193 2.490849 3.111910 16 H 3.434546 4.240105 2.200216 2.576623 2.471806 6 7 8 9 10 6 C 0.000000 7 H 1.095998 0.000000 8 C 1.487271 2.238925 0.000000 9 H 2.154045 2.985306 1.122066 0.000000 10 H 2.166143 2.441397 1.116283 1.808886 0.000000 11 C 2.477165 3.301388 1.576802 2.204828 2.227148 12 H 3.434550 4.240208 2.200786 2.472930 2.576568 13 H 2.794900 3.331196 2.199637 3.112367 2.491582 14 C 2.862239 3.849570 2.564324 2.870646 3.527526 15 H 3.306280 4.128084 3.321681 3.847928 4.188248 16 H 3.861910 4.891538 3.323910 3.352647 4.242102 11 12 13 14 15 11 C 0.000000 12 H 1.118003 0.000000 13 H 1.118566 1.805120 0.000000 14 C 1.529104 2.190685 2.188795 0.000000 15 H 2.188943 2.937622 2.315033 1.118597 0.000000 16 H 2.190734 2.321114 2.938330 1.118050 1.805004 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7108529 4.5778202 2.7315161 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4534652756 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = -0.309786425373E-02 A.U. after 10 cycles Convg = 0.5927D-08 -V/T = 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.70D-01 Max=3.14D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.02D-02 Max=1.58D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.67D-03 Max=1.86D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.23D-04 Max=1.76D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.49D-05 Max=3.28D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.77D-06 Max=2.40D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.83D-07 Max=2.37D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.78D-08 Max=2.83D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.28D-09 Max=2.86D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003288426 -0.000321838 -0.000742828 2 1 0.001477037 0.000741243 0.003278858 3 6 -0.022145241 -0.006780848 -0.014000220 4 1 -0.001781224 -0.000450660 -0.001570637 5 1 -0.000050146 0.000784169 -0.000803377 6 6 -0.003355449 0.000313184 -0.000745743 7 1 0.001483778 -0.000714859 0.003285071 8 6 -0.022627304 0.006581354 -0.014163821 9 1 -0.000048051 -0.000774677 -0.000814414 10 1 -0.001805240 0.000432122 -0.001574723 11 6 0.024828797 -0.000985105 0.013091047 12 1 0.000780361 0.001014193 0.000272769 13 1 0.000542970 0.001236057 0.000630234 14 6 0.024625690 0.001187780 0.012970424 15 1 0.000566958 -0.001250899 0.000619662 16 1 0.000795491 -0.001011216 0.000267700 ------------------------------------------------------------------- Cartesian Forces: Max 0.024828797 RMS 0.008069745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24927 NET REACTION COORDINATE UP TO THIS POINT = 3.74136 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219718 0.682079 -0.303827 2 1 0 1.936140 1.304602 -0.851381 3 6 0 0.088843 1.334103 0.414105 4 1 0 0.110287 2.444782 0.292398 5 1 0 0.156996 1.113934 1.513952 6 6 0 1.232690 -0.659443 -0.303860 7 1 0 1.960995 -1.268032 -0.851389 8 6 0 0.113966 -1.332709 0.413452 9 1 0 0.177659 -1.112197 1.513459 10 1 0 0.155622 -2.442693 0.290804 11 6 0 -1.219411 -0.775413 -0.133163 12 1 0 -2.061017 -1.172357 0.488646 13 1 0 -1.366150 -1.159011 -1.175256 14 6 0 -1.234129 0.753238 -0.132007 15 1 0 -1.389442 1.135765 -1.173256 16 1 0 -2.082425 1.133118 0.491408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095723 0.000000 3 C 1.489779 2.239382 0.000000 4 H 2.166436 2.437618 1.117533 0.000000 5 H 2.149465 2.965891 1.123736 1.807078 0.000000 6 C 1.341585 2.156871 2.407921 3.354329 2.757974 7 H 2.156907 2.572754 3.446380 4.303296 3.810907 8 C 2.407602 3.446089 2.666930 3.779432 2.683098 9 H 2.758232 3.811252 2.683440 3.761333 2.226226 10 H 3.354115 4.303144 3.779398 4.887685 3.761075 11 C 2.846535 3.847051 2.541867 3.509822 2.859566 12 H 3.850996 4.889607 3.302997 4.223359 3.346335 13 H 3.291765 4.132723 3.295253 4.161874 3.836417 14 C 2.460885 3.297288 1.544635 2.202020 2.185066 15 H 2.787374 3.345385 2.178159 2.472013 3.100489 16 H 3.426367 4.240443 2.181920 2.562822 2.461904 6 7 8 9 10 6 C 0.000000 7 H 1.095717 0.000000 8 C 1.489754 2.239535 0.000000 9 H 2.149587 2.965987 1.123699 0.000000 10 H 2.166490 2.437991 1.117516 1.807095 0.000000 11 C 2.460769 3.297500 1.545077 2.185541 2.202336 12 H 3.426318 4.240451 2.182182 2.462829 2.562496 13 H 2.786193 3.344648 2.178281 3.100762 2.472440 14 C 2.847876 3.848618 2.542846 2.860167 3.510577 15 H 3.294570 4.136093 3.297156 3.837652 4.163658 16 H 3.851716 4.890590 3.303107 3.345744 4.223212 11 12 13 14 15 11 C 0.000000 12 H 1.119156 0.000000 13 H 1.120106 1.803216 0.000000 14 C 1.528723 2.185605 2.182314 0.000000 15 H 2.182500 2.922389 2.294895 1.120110 0.000000 16 H 2.185720 2.305575 2.923127 1.119178 1.803146 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7428425 4.6388938 2.7498188 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7881144289 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = -0.639397449928E-02 A.U. after 10 cycles Convg = 0.6376D-08 -V/T = 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.70D-01 Max=3.14D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=1.56D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.66D-03 Max=1.81D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.22D-04 Max=1.87D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.41D-05 Max=3.15D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.70D-06 Max=2.45D-05 LinEq1: Iter= 6 NonCon= 40 RMS=5.67D-07 Max=2.62D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.52D-08 Max=2.69D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.07D-09 Max=2.73D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001709413 0.000011313 0.000100111 2 1 0.001092114 0.000309868 0.002594823 3 6 -0.009138551 -0.000802258 -0.008455886 4 1 -0.001158418 -0.000089163 -0.001405895 5 1 0.000032907 0.000895295 -0.000540803 6 6 -0.001784450 0.000010368 0.000092706 7 1 0.001087372 -0.000291698 0.002599499 8 6 -0.009353121 0.000765219 -0.008547578 9 1 0.000036890 -0.000884246 -0.000548547 10 1 -0.001169520 0.000077316 -0.001407815 11 6 0.010379007 0.001483542 0.007020007 12 1 0.000474657 0.000586942 0.000385150 13 1 0.000171851 0.000802392 0.000383962 14 6 0.010364959 -0.001463350 0.006972304 15 1 0.000189919 -0.000820719 0.000377644 16 1 0.000483796 -0.000590820 0.000380318 ------------------------------------------------------------------- Cartesian Forces: Max 0.010379007 RMS 0.003731428 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24808 NET REACTION COORDINATE UP TO THIS POINT = 3.98945 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218628 0.681968 -0.302089 2 1 0 1.959652 1.309017 -0.810889 3 6 0 0.080896 1.337069 0.402540 4 1 0 0.094601 2.446784 0.263673 5 1 0 0.159271 1.135401 1.506290 6 6 0 1.231465 -0.659258 -0.302144 7 1 0 1.984370 -1.272039 -0.810868 8 6 0 0.105852 -1.335669 0.401794 9 1 0 0.180106 -1.133411 1.505698 10 1 0 0.139895 -2.444840 0.262098 11 6 0 -1.211365 -0.773005 -0.124852 12 1 0 -2.055328 -1.165516 0.497912 13 1 0 -1.369050 -1.148455 -1.169633 14 6 0 -1.226006 0.750748 -0.123724 15 1 0 -1.392015 1.124811 -1.167702 16 1 0 -2.076573 1.126174 0.500598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095985 0.000000 3 C 1.489998 2.236721 0.000000 4 H 2.167510 2.434669 1.118454 0.000000 5 H 2.144312 2.939529 1.124756 1.807763 0.000000 6 C 1.341288 2.159440 2.409504 3.355608 2.764206 7 H 2.159481 2.581173 3.450075 4.307611 3.807358 8 C 2.409270 3.449860 2.672855 3.784991 2.707204 9 H 2.764457 3.807731 2.707411 3.790480 2.268908 10 H 3.355429 4.307465 3.784976 4.891834 3.790319 11 C 2.837821 3.854972 2.529919 3.496218 2.860294 12 H 3.843434 4.894521 3.291729 4.210199 3.348954 13 H 3.286207 4.153086 3.279009 4.137920 3.835665 14 C 2.452097 3.306399 1.526014 2.184174 2.173452 15 H 2.785831 3.375637 2.163373 2.450811 3.091413 16 H 3.420523 4.247887 2.169969 2.552281 2.451632 6 7 8 9 10 6 C 0.000000 7 H 1.095978 0.000000 8 C 1.489988 2.236834 0.000000 9 H 2.144404 2.939569 1.124733 0.000000 10 H 2.167532 2.434914 1.118452 1.807762 0.000000 11 C 2.451895 3.306415 1.526109 2.173655 2.184186 12 H 3.420438 4.247754 2.169998 2.452310 2.551722 13 H 2.784695 3.374820 2.163277 3.091521 2.450996 14 C 2.838858 3.856209 2.530445 2.860458 3.496617 15 H 3.288577 4.155983 3.280379 3.836430 4.139261 16 H 3.843862 4.895163 3.291415 3.347917 4.209722 11 12 13 14 15 11 C 0.000000 12 H 1.119899 0.000000 13 H 1.121336 1.803323 0.000000 14 C 1.523824 2.178595 2.172869 0.000000 15 H 2.172987 2.908582 2.273383 1.121326 0.000000 16 H 2.178681 2.291790 2.909329 1.119905 1.803288 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7611308 4.6801623 2.7534932 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9769642138 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = -0.789335499815E-02 A.U. after 10 cycles Convg = 0.5901D-08 -V/T = 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.70D-01 Max=3.15D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=1.55D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.66D-03 Max=1.71D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.24D-04 Max=1.71D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.42D-05 Max=3.11D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.70D-06 Max=2.53D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.65D-07 Max=2.54D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.51D-08 Max=2.79D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.11D-09 Max=2.68D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000645161 0.000291582 0.001182619 2 1 0.000414733 -0.000290453 0.001508604 3 6 -0.001017687 0.002924126 -0.004420129 4 1 -0.000361045 0.000061971 -0.001103314 5 1 0.000107948 0.000980245 -0.000363474 6 6 0.000591792 -0.000237342 0.001167836 7 1 0.000400452 0.000297294 0.001507531 8 6 -0.001008478 -0.002904520 -0.004435758 9 1 0.000119385 -0.000970112 -0.000365002 10 1 -0.000358963 -0.000067016 -0.001100845 11 6 0.000361126 0.000929823 0.002593576 12 1 0.000136220 0.000135214 0.000391166 13 1 -0.000312000 0.000257527 0.000223476 14 6 0.000439204 -0.000996366 0.002601995 15 1 -0.000300099 -0.000273385 0.000222685 16 1 0.000142251 -0.000138589 0.000389034 ------------------------------------------------------------------- Cartesian Forces: Max 0.004435758 RMS 0.001356720 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23864 NET REACTION COORDINATE UP TO THIS POINT = 4.22809 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.221207 0.681889 -0.296792 2 1 0 1.981464 1.306679 -0.779175 3 6 0 0.079143 1.345843 0.390346 4 1 0 0.087796 2.452739 0.226281 5 1 0 0.162143 1.168473 1.498181 6 6 0 1.233906 -0.659036 -0.296899 7 1 0 2.005888 -1.269283 -0.779260 8 6 0 0.104168 -1.344404 0.389575 9 1 0 0.183433 -1.166205 1.497532 10 1 0 0.133279 -2.450846 0.224824 11 6 0 -1.212800 -0.771925 -0.118527 12 1 0 -2.051876 -1.163140 0.512245 13 1 0 -1.384075 -1.143828 -1.162933 14 6 0 -1.227282 0.749480 -0.117385 15 1 0 -1.406729 1.119675 -1.161017 16 1 0 -2.072947 1.123752 0.514875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095923 0.000000 3 C 1.489061 2.233414 0.000000 4 H 2.166595 2.431126 1.119022 0.000000 5 H 2.140166 2.918113 1.125011 1.809032 0.000000 6 C 1.340985 2.157654 2.413570 3.357145 2.776828 7 H 2.157677 2.576078 3.452421 4.306232 3.811665 8 C 2.413450 3.452313 2.690364 3.800688 2.747166 9 H 2.777054 3.812017 2.747203 3.836924 2.334776 10 H 3.357037 4.306135 3.800681 4.903796 3.836892 11 C 2.840729 3.867864 2.532392 3.494124 2.875649 12 H 3.843402 4.902612 3.294101 4.211241 3.363089 13 H 3.297110 4.180802 3.279046 4.126937 3.849553 14 C 2.455983 3.323325 1.523216 2.179135 2.171661 15 H 2.800819 3.414766 2.160021 2.436238 3.087891 16 H 3.421330 4.259845 2.167101 2.553097 2.442237 6 7 8 9 10 6 C 0.000000 7 H 1.095916 0.000000 8 C 1.489055 2.233463 0.000000 9 H 2.140256 2.918176 1.124992 0.000000 10 H 2.166600 2.431242 1.119019 1.809034 0.000000 11 C 2.455795 3.323234 1.523255 2.171767 2.179127 12 H 3.421285 4.259659 2.167124 2.442827 2.552586 13 H 2.799797 3.413912 2.159949 3.087986 2.436499 14 C 2.841405 3.868704 2.532611 2.875399 3.494326 15 H 3.299009 4.183158 3.280066 3.849902 4.128050 16 H 3.843512 4.902887 3.293528 3.361662 4.210619 11 12 13 14 15 11 C 0.000000 12 H 1.120255 0.000000 13 H 1.121798 1.803483 0.000000 14 C 1.521474 2.175891 2.168495 0.000000 15 H 2.168535 2.902975 2.263617 1.121790 0.000000 16 H 2.175924 2.286991 2.903705 1.120260 1.803462 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7545905 4.6840229 2.7366897 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9132626910 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = -0.874260634862E-02 A.U. after 10 cycles Convg = 0.5389D-08 -V/T = 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.70D-01 Max=3.16D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=1.55D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.67D-03 Max=1.68D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.26D-04 Max=1.64D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.47D-05 Max=3.14D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.73D-06 Max=2.53D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.69D-07 Max=2.60D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.59D-08 Max=2.77D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.21D-09 Max=2.95D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001106180 0.000148222 0.001673932 2 1 0.000233209 -0.000236854 0.000743855 3 6 -0.000298575 0.002624907 -0.003399116 4 1 -0.000098119 -0.000063231 -0.000860181 5 1 0.000027122 0.000867324 -0.000360667 6 6 0.001076494 -0.000105410 0.001657603 7 1 0.000225259 0.000240131 0.000739400 8 6 -0.000268465 -0.002614967 -0.003404154 9 1 0.000041349 -0.000861485 -0.000359626 10 1 -0.000097262 0.000060101 -0.000857557 11 6 -0.000695718 0.000046751 0.001646119 12 1 0.000109437 0.000047027 0.000345570 13 1 -0.000408809 0.000078260 0.000221351 14 6 -0.000662148 -0.000094603 0.001648435 15 1 -0.000402710 -0.000089702 0.000220576 16 1 0.000112756 -0.000046471 0.000344460 ------------------------------------------------------------------- Cartesian Forces: Max 0.003404154 RMS 0.001086307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24683 NET REACTION COORDINATE UP TO THIS POINT = 4.47491 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225007 0.681736 -0.290007 2 1 0 1.998746 1.303083 -0.755477 3 6 0 0.078044 1.354944 0.377783 4 1 0 0.084220 2.458068 0.187266 5 1 0 0.163131 1.204050 1.489507 6 6 0 1.237611 -0.658760 -0.290178 7 1 0 2.022920 -1.265352 -0.755721 8 6 0 0.103193 -1.353485 0.377002 9 1 0 0.185028 -1.201593 1.488819 10 1 0 0.129872 -2.456202 0.185920 11 6 0 -1.215577 -0.771683 -0.112702 12 1 0 -2.047870 -1.161341 0.528572 13 1 0 -1.403020 -1.141606 -1.155282 14 6 0 -1.229966 0.749091 -0.111564 15 1 0 -1.425470 1.116962 -1.153383 16 1 0 -2.068818 1.121986 0.531138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096087 0.000000 3 C 1.488179 2.230710 0.000000 4 H 2.164379 2.426554 1.119472 0.000000 5 H 2.137069 2.901594 1.125139 1.809592 0.000000 6 C 1.340556 2.155147 2.417803 3.357511 2.791388 7 H 2.155159 2.568549 3.454465 4.302516 3.820708 8 C 2.417746 3.454416 2.708546 3.816320 2.789668 9 H 2.791542 3.820974 2.789574 3.885527 2.405742 10 H 3.357452 4.302458 3.816325 4.914483 3.885600 11 C 2.846105 3.879393 2.537041 3.494388 2.893343 12 H 3.844311 4.908897 3.297566 4.214549 3.377424 13 H 3.313579 4.208131 3.282774 4.119705 3.866502 14 C 2.462371 3.338580 1.522304 2.176462 2.170515 15 H 2.821324 3.452279 2.159088 2.423854 3.084819 16 H 3.423066 4.270041 2.164903 2.557135 2.430392 6 7 8 9 10 6 C 0.000000 7 H 1.096081 0.000000 8 C 1.488179 2.230736 0.000000 9 H 2.137154 2.901701 1.125125 0.000000 10 H 2.164383 2.426611 1.119468 1.809595 0.000000 11 C 2.462190 3.338419 1.522319 2.170573 2.176467 12 H 3.423058 4.269842 2.164939 2.430952 2.556684 13 H 2.820369 3.451381 2.159042 3.084926 2.424199 14 C 2.846557 3.879973 2.537092 2.892854 3.494504 15 H 3.315164 4.210101 3.283595 3.866605 4.120718 16 H 3.844228 4.908942 3.296869 3.375795 4.213887 11 12 13 14 15 11 C 0.000000 12 H 1.120615 0.000000 13 H 1.122029 1.803215 0.000000 14 C 1.520843 2.174509 2.166571 0.000000 15 H 2.166576 2.899486 2.258680 1.122024 0.000000 16 H 2.174519 2.283425 2.900198 1.120620 1.803201 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7438374 4.6809890 2.7170178 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8072644894 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = -0.941216000766E-02 A.U. after 10 cycles Convg = 0.4088D-08 -V/T = 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.70D-01 Max=3.17D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=1.62D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.68D-03 Max=1.68D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.28D-04 Max=1.59D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.51D-05 Max=3.16D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.74D-06 Max=2.52D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.72D-07 Max=2.63D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.63D-08 Max=2.70D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.25D-09 Max=3.15D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000858911 0.000079539 0.001513368 2 1 0.000187327 -0.000133085 0.000470869 3 6 -0.000196783 0.002031857 -0.002662460 4 1 -0.000057246 -0.000130401 -0.000676007 5 1 -0.000004199 0.000714109 -0.000354531 6 6 0.000844464 -0.000054573 0.001499752 7 1 0.000183418 0.000135646 0.000467190 8 6 -0.000165397 -0.002027680 -0.002665469 9 1 0.000009137 -0.000711099 -0.000353377 10 1 -0.000058764 0.000127852 -0.000674548 11 6 -0.000589722 -0.000022341 0.001233439 12 1 0.000118745 0.000046792 0.000270774 13 1 -0.000339203 0.000052892 0.000215518 14 6 -0.000575361 -0.000003510 0.001231339 15 1 -0.000335783 -0.000061095 0.000214503 16 1 0.000120455 -0.000044901 0.000269639 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665469 RMS 0.000859807 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 4.72429 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228803 0.681557 -0.282850 2 1 0 2.014309 1.299604 -0.733599 3 6 0 0.077003 1.363921 0.365139 4 1 0 0.081059 2.462475 0.147463 5 1 0 0.163538 1.240884 1.480274 6 6 0 1.241349 -0.658487 -0.283081 7 1 0 2.038298 -1.261578 -0.733990 8 6 0 0.102303 -1.362456 0.364348 9 1 0 0.186127 -1.238304 1.479555 10 1 0 0.126831 -2.460644 0.146190 11 6 0 -1.218276 -0.771479 -0.106961 12 1 0 -2.043318 -1.159405 0.545239 13 1 0 -1.422348 -1.139758 -1.147188 14 6 0 -1.232613 0.748787 -0.105840 15 1 0 -1.444651 1.114661 -1.145319 16 1 0 -2.064185 1.120125 0.547727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096438 0.000000 3 C 1.487331 2.228119 0.000000 4 H 2.161980 2.421982 1.119920 0.000000 5 H 2.134535 2.886180 1.125234 1.809827 0.000000 6 C 1.340102 2.152801 2.421987 3.357387 2.806903 7 H 2.152808 2.561294 3.456589 4.298409 3.831450 8 C 2.421953 3.456561 2.726494 3.831134 2.833093 9 H 2.806975 3.831615 2.832914 3.934625 2.479291 10 H 3.357357 4.298379 3.831151 4.923332 3.934773 11 C 2.851394 3.889944 2.541763 3.494490 2.911757 12 H 3.844691 4.913907 3.300814 4.217727 3.392033 13 H 3.330596 4.234637 3.286882 4.112474 3.884075 14 C 2.468688 3.352608 1.521612 2.174080 2.169597 15 H 2.842321 3.488283 2.158482 2.411572 3.081548 16 H 3.424321 4.278799 2.162744 2.562068 2.418052 6 7 8 9 10 6 C 0.000000 7 H 1.096433 0.000000 8 C 1.487335 2.228139 0.000000 9 H 2.134612 2.886323 1.125223 0.000000 10 H 2.161989 2.422020 1.119916 1.809832 0.000000 11 C 2.468510 3.352408 1.521616 2.169632 2.174093 12 H 3.424335 4.278604 2.162785 2.418593 2.561642 13 H 2.841406 3.487355 2.158447 3.081668 2.411954 14 C 2.851722 3.890373 2.541736 2.911156 3.494575 15 H 3.331982 4.236347 3.287593 3.884049 4.113436 16 H 3.844510 4.913826 3.300077 3.390338 4.217072 11 12 13 14 15 11 C 0.000000 12 H 1.120957 0.000000 13 H 1.122206 1.802858 0.000000 14 C 1.520334 2.173096 2.164949 0.000000 15 H 2.164937 2.896163 2.254530 1.122203 0.000000 16 H 2.173095 2.279627 2.896854 1.120962 1.802847 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7322763 4.6779058 2.6978095 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6999663563 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = -0.993683353153E-02 A.U. after 10 cycles Convg = 0.4013D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.71D-01 Max=3.18D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=1.68D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.70D-03 Max=1.68D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.30D-04 Max=1.54D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.55D-05 Max=3.17D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.75D-06 Max=2.50D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.73D-07 Max=2.65D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.66D-08 Max=2.63D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.27D-09 Max=3.29D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000600741 0.000076424 0.001203687 2 1 0.000120241 -0.000099241 0.000352261 3 6 -0.000138438 0.001565049 -0.002018441 4 1 -0.000039808 -0.000177295 -0.000509908 5 1 -0.000011319 0.000571651 -0.000346986 6 6 0.000595158 -0.000061931 0.001194711 7 1 0.000118067 0.000100743 0.000349911 8 6 -0.000111011 -0.001563714 -0.002020785 9 1 -0.000000131 -0.000570280 -0.000346139 10 1 -0.000042798 0.000175424 -0.000509314 11 6 -0.000408347 -0.000039317 0.000941905 12 1 0.000109302 0.000040713 0.000195354 13 1 -0.000250696 0.000044736 0.000190899 14 6 -0.000402577 0.000025929 0.000938563 15 1 -0.000248471 -0.000050390 0.000189901 16 1 0.000110088 -0.000038502 0.000194383 ------------------------------------------------------------------- Cartesian Forces: Max 0.002020785 RMS 0.000659244 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 4.97376 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232313 0.681368 -0.275593 2 1 0 2.028817 1.296203 -0.712139 3 6 0 0.075988 1.372849 0.352521 4 1 0 0.078045 2.466030 0.107239 5 1 0 0.163839 1.278726 1.470438 6 6 0 1.244825 -0.658225 -0.275871 7 1 0 2.052673 -1.257907 -0.712640 8 6 0 0.101452 -1.371388 0.351720 9 1 0 0.187161 -1.276073 1.469693 10 1 0 0.123904 -2.464238 0.106001 11 6 0 -1.220707 -0.771283 -0.101221 12 1 0 -2.038466 -1.157482 0.561627 13 1 0 -1.441150 -1.137896 -1.138885 14 6 0 -1.235011 0.748521 -0.100125 15 1 0 -1.463328 1.112381 -1.137052 16 1 0 -2.059279 1.118301 0.564030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096820 0.000000 3 C 1.486526 2.225515 0.000000 4 H 2.159609 2.417724 1.120363 0.000000 5 H 2.132393 2.870905 1.125307 1.809797 0.000000 6 C 1.339652 2.150526 2.426173 3.356951 2.823102 7 H 2.150533 2.554222 3.458718 4.294074 3.842920 8 C 2.426144 3.458695 2.744355 3.845269 2.877243 9 H 2.823109 3.843006 2.877016 3.983909 2.554906 10 H 3.356937 4.294062 3.845297 4.930482 3.984102 11 C 2.856205 3.899632 2.546488 3.494340 2.930805 12 H 3.844516 4.917910 3.304121 4.220892 3.407521 13 H 3.346998 4.260002 3.290872 4.104761 3.901874 14 C 2.474467 3.365575 1.520984 2.171855 2.169002 15 H 2.862580 3.522700 2.157815 2.399261 3.078043 16 H 3.424975 4.286349 2.160763 2.567720 2.406152 6 7 8 9 10 6 C 0.000000 7 H 1.096816 0.000000 8 C 1.486530 2.225535 0.000000 9 H 2.132460 2.871070 1.125298 0.000000 10 H 2.159624 2.417759 1.120359 1.809805 0.000000 11 C 2.474295 3.365361 1.520982 2.169027 2.171870 12 H 3.425005 4.286171 2.160802 2.406670 2.567304 13 H 2.861702 3.521773 2.157786 3.078176 2.399650 14 C 2.856468 3.899975 2.546431 2.930168 3.494419 15 H 3.348249 4.261532 3.291517 3.901788 4.105690 16 H 3.844292 4.917764 3.303390 3.405840 4.220269 11 12 13 14 15 11 C 0.000000 12 H 1.121270 0.000000 13 H 1.122384 1.802473 0.000000 14 C 1.519872 2.171705 2.163350 0.000000 15 H 2.163331 2.892849 2.250387 1.122381 0.000000 16 H 2.171702 2.275880 2.893515 1.121274 1.802463 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7197999 4.6759073 2.6793977 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5956246051 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = -0.103346386700E-01 A.U. after 10 cycles Convg = 0.3878D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.71D-01 Max=3.20D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.02D-02 Max=1.72D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.71D-03 Max=1.68D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.31D-04 Max=1.49D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.60D-05 Max=3.19D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.76D-06 Max=2.48D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.75D-07 Max=2.67D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.68D-08 Max=2.55D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.29D-09 Max=3.40D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000391953 0.000083801 0.000912694 2 1 0.000060723 -0.000080995 0.000267190 3 6 -0.000089168 0.001181993 -0.001468170 4 1 -0.000026473 -0.000210589 -0.000363623 5 1 -0.000014851 0.000441554 -0.000338457 6 6 0.000390703 -0.000075203 0.000907835 7 1 0.000059323 0.000081613 0.000265926 8 6 -0.000067521 -0.001181795 -0.001470065 9 1 -0.000006141 -0.000441129 -0.000338034 10 1 -0.000030321 0.000209457 -0.000363481 11 6 -0.000256472 -0.000052578 0.000701382 12 1 0.000094383 0.000032907 0.000132738 13 1 -0.000174043 0.000038149 0.000162267 14 6 -0.000254349 0.000045552 0.000698394 15 1 -0.000172460 -0.000041919 0.000161360 16 1 0.000094714 -0.000030819 0.000132042 ------------------------------------------------------------------- Cartesian Forces: Max 0.001470065 RMS 0.000489897 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.22323 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235511 0.681179 -0.268269 2 1 0 2.042426 1.292852 -0.690884 3 6 0 0.075001 1.381742 0.339932 4 1 0 0.075164 2.468727 0.066695 5 1 0 0.164094 1.317420 1.459920 6 6 0 1.248003 -0.657973 -0.268580 7 1 0 2.066181 -1.254305 -0.691457 8 6 0 0.100633 -1.380289 0.339117 9 1 0 0.188166 -1.314729 1.459149 10 1 0 0.121084 -2.466973 0.065464 11 6 0 -1.222863 -0.771104 -0.095467 12 1 0 -2.033366 -1.155605 0.577686 13 1 0 -1.459341 -1.135971 -1.130417 14 6 0 -1.237144 0.748291 -0.094397 15 1 0 -1.481404 1.110066 -1.128624 16 1 0 -2.054137 1.116539 0.580002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097205 0.000000 3 C 1.485759 2.222890 0.000000 4 H 2.157298 2.413861 1.120801 0.000000 5 H 2.130581 2.855642 1.125366 1.809556 0.000000 6 C 1.339211 2.148294 2.430362 3.356220 2.839850 7 H 2.148301 2.547268 3.460824 4.289512 3.854884 8 C 2.430332 3.460801 2.762150 3.858729 2.921962 9 H 2.839816 3.854919 2.921714 4.033143 2.632260 10 H 3.356216 4.289510 3.858765 4.935914 4.033360 11 C 2.860523 3.908523 2.551229 3.493949 2.950392 12 H 3.843822 4.921005 3.307548 4.224073 3.423890 13 H 3.362672 4.284244 3.294695 4.096540 3.919760 14 C 2.479669 3.377562 1.520404 2.169793 2.168704 15 H 2.881975 3.555616 2.157049 2.386975 3.074283 16 H 3.425038 4.292792 2.158980 2.574067 2.394819 6 7 8 9 10 6 C 0.000000 7 H 1.097202 0.000000 8 C 1.485763 2.222911 0.000000 9 H 2.130641 2.855818 1.125359 0.000000 10 H 2.157316 2.413896 1.120797 1.809565 0.000000 11 C 2.479505 3.377351 1.520399 2.168724 2.169808 12 H 3.425082 4.292639 2.159016 2.395309 2.573657 13 H 2.881139 3.554715 2.157022 3.074425 2.387351 14 C 2.860748 3.908814 2.551164 2.949758 3.494033 15 H 3.363823 4.285642 3.295296 3.919652 4.097441 16 H 3.843581 4.920826 3.306843 3.422264 4.223493 11 12 13 14 15 11 C 0.000000 12 H 1.121557 0.000000 13 H 1.122574 1.802084 0.000000 14 C 1.519463 2.170366 2.161748 0.000000 15 H 2.161726 2.889537 2.246147 1.122572 0.000000 16 H 2.170362 2.272240 2.890177 1.121561 1.802073 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7064418 4.6750975 2.6617805 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4946686412 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = -0.106241752446E-01 A.U. after 10 cycles Convg = 0.4449D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.72D-01 Max=3.22D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.02D-02 Max=1.75D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.72D-03 Max=1.68D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.33D-04 Max=1.44D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.64D-05 Max=3.20D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.77D-06 Max=2.46D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.76D-07 Max=2.69D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.49D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.30D-09 Max=3.50D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234593 0.000091992 0.000660255 2 1 0.000013962 -0.000066801 0.000197547 3 6 -0.000048539 0.000854814 -0.001004118 4 1 -0.000015597 -0.000235490 -0.000235411 5 1 -0.000017868 0.000322339 -0.000329942 6 6 0.000235244 -0.000087055 0.000657994 7 1 0.000012904 0.000066737 0.000196955 8 6 -0.000032751 -0.000854854 -0.001005477 9 1 -0.000011542 -0.000322389 -0.000329884 10 1 -0.000019991 0.000234978 -0.000235401 11 6 -0.000143845 -0.000063480 0.000497126 12 1 0.000079896 0.000026174 0.000081978 13 1 -0.000112110 0.000031905 0.000136263 14 6 -0.000143393 0.000059766 0.000495044 15 1 -0.000110979 -0.000034267 0.000135488 16 1 0.000080017 -0.000024370 0.000081582 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005477 RMS 0.000349022 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 5.47267 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238452 0.680992 -0.260876 2 1 0 2.055272 1.289569 -0.669704 3 6 0 0.074040 1.390533 0.327339 4 1 0 0.072420 2.470493 0.025948 5 1 0 0.164287 1.356673 1.448622 6 6 0 1.250932 -0.657731 -0.261208 7 1 0 2.078946 -1.250786 -0.670321 8 6 0 0.099839 -1.389090 0.326511 9 1 0 0.189116 -1.353965 1.447827 10 1 0 0.118380 -2.468774 0.024707 11 6 0 -1.224792 -0.770946 -0.089694 12 1 0 -2.028012 -1.153774 0.593510 13 1 0 -1.477055 -1.134014 -1.121762 14 6 0 -1.239055 0.748091 -0.088648 15 1 0 -1.499011 1.107737 -1.120004 16 1 0 -2.048746 1.114827 0.595749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097589 0.000000 3 C 1.485025 2.220264 0.000000 4 H 2.155044 2.410439 1.121228 0.000000 5 H 2.129028 2.840358 1.125419 1.809153 0.000000 6 C 1.338781 2.146115 2.434511 3.355165 2.856946 7 H 2.146122 2.540465 3.462880 4.284723 3.867128 8 C 2.434482 3.462857 2.779742 3.871365 2.966901 9 H 2.856890 3.867137 2.966648 4.081891 2.710752 10 H 3.355167 4.284729 3.871408 4.939481 4.082118 11 C 2.864437 3.916754 2.555948 3.493288 2.970307 12 H 3.842672 4.923296 3.311037 4.227204 3.440892 13 H 3.377773 4.307604 3.298352 4.087858 3.937563 14 C 2.484393 3.388719 1.519867 2.167895 2.168626 15 H 2.900675 3.587306 2.156215 2.374806 3.070239 16 H 3.424572 4.298241 2.157377 2.581055 2.383988 6 7 8 9 10 6 C 0.000000 7 H 1.097586 0.000000 8 C 1.485030 2.220285 0.000000 9 H 2.129083 2.840537 1.125413 0.000000 10 H 2.155063 2.410472 1.121225 1.809163 0.000000 11 C 2.484239 3.388519 1.519861 2.168644 2.167906 12 H 3.424627 4.298114 2.157409 2.384447 2.580651 13 H 2.899881 3.586443 2.156189 3.070389 2.375161 14 C 2.864637 3.917012 2.555883 2.969691 3.493379 15 H 3.378845 4.308901 3.298920 3.937449 4.088735 16 H 3.842422 4.923098 3.310364 3.439331 4.226668 11 12 13 14 15 11 C 0.000000 12 H 1.121823 0.000000 13 H 1.122774 1.801694 0.000000 14 C 1.519105 2.169074 2.160160 0.000000 15 H 2.160136 2.886244 2.241860 1.122772 0.000000 16 H 2.169072 2.268697 2.886860 1.121826 1.801684 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6925503 4.6752147 2.6449228 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3973164678 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = -0.108215160889E-01 A.U. after 10 cycles Convg = 0.4715D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.72D-01 Max=3.24D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.02D-02 Max=1.78D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.73D-03 Max=1.69D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.35D-04 Max=1.39D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.68D-05 Max=3.21D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.78D-06 Max=2.44D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.77D-07 Max=2.71D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.45D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.32D-09 Max=3.58D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119143 0.000099509 0.000442340 2 1 -0.000022348 -0.000055186 0.000139798 3 6 -0.000015632 0.000574075 -0.000613943 4 1 -0.000006758 -0.000252464 -0.000123666 5 1 -0.000020387 0.000213641 -0.000319606 6 6 0.000120586 -0.000097064 0.000441382 7 1 -0.000023224 0.000054564 0.000139553 8 6 -0.000005090 -0.000573942 -0.000614709 9 1 -0.000016218 -0.000213874 -0.000319739 10 1 -0.000011491 0.000252344 -0.000123620 11 6 -0.000064117 -0.000071910 0.000322717 12 1 0.000067024 0.000020767 0.000040313 13 1 -0.000062348 0.000026217 0.000113976 14 6 -0.000064627 0.000070106 0.000321642 15 1 -0.000061584 -0.000027498 0.000113382 16 1 0.000067071 -0.000019285 0.000040181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614709 RMS 0.000233954 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24949 NET REACTION COORDINATE UP TO THIS POINT = 5.72215 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.241212 0.680808 -0.253405 2 1 0 2.067508 1.286386 -0.648434 3 6 0 0.073098 1.399134 0.314693 4 1 0 0.069815 2.471249 -0.014916 5 1 0 0.164399 1.396177 1.436454 6 6 0 1.253683 -0.657496 -0.253749 7 1 0 2.091110 -1.247381 -0.649077 8 6 0 0.099061 -1.397701 0.313855 9 1 0 0.189981 -1.393454 1.435636 10 1 0 0.115796 -2.469561 -0.016164 11 6 0 -1.226558 -0.770807 -0.083894 12 1 0 -2.022380 -1.151984 0.609225 13 1 0 -1.494470 -1.132063 -1.112872 14 6 0 -1.240807 0.747914 -0.082864 15 1 0 -1.516341 1.105433 -1.111133 16 1 0 -2.043075 1.113152 0.611411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097969 0.000000 3 C 1.484324 2.217656 0.000000 4 H 2.152842 2.407493 1.121643 0.000000 5 H 2.127652 2.825002 1.125473 1.808646 0.000000 6 C 1.338363 2.144007 2.438573 3.353749 2.874178 7 H 2.144014 2.533876 3.464861 4.279720 3.879439 8 C 2.438544 3.464839 2.796956 3.883004 3.011686 9 H 2.874110 3.879432 3.011432 4.129706 2.789749 10 H 3.353755 4.279729 3.883052 4.941024 4.129939 11 C 2.868067 3.924489 2.560590 3.492315 2.990324 12 H 3.841132 4.924890 3.314511 4.230207 3.458242 13 H 3.392512 4.330390 3.301843 4.078768 3.955111 14 C 2.488776 3.399231 1.519370 2.166155 2.168680 15 H 2.918922 3.618122 2.155356 2.362845 3.065880 16 H 3.423649 4.302803 2.155926 2.588632 2.373550 6 7 8 9 10 6 C 0.000000 7 H 1.097967 0.000000 8 C 1.484328 2.217677 0.000000 9 H 2.127703 2.825182 1.125468 0.000000 10 H 2.152862 2.407523 1.121640 1.808656 0.000000 11 C 2.488631 3.399040 1.519364 2.168696 2.166164 12 H 3.423716 4.302700 2.155953 2.373986 2.588227 13 H 2.918158 3.617290 2.155331 3.066039 2.363181 14 C 2.868251 3.924725 2.560527 2.989725 3.492416 15 H 3.393532 4.331620 3.302392 3.954997 4.079634 16 H 3.840874 4.924676 3.313861 3.456727 4.229706 11 12 13 14 15 11 C 0.000000 12 H 1.122071 0.000000 13 H 1.122977 1.801306 0.000000 14 C 1.518789 2.167823 2.158605 0.000000 15 H 2.158581 2.882991 2.237603 1.122976 0.000000 16 H 2.167822 2.265232 2.883593 1.122074 1.801296 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6785542 4.6758921 2.6287766 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3036778495 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = -0.109402718059E-01 A.U. after 10 cycles Convg = 0.4487D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.73D-01 Max=3.26D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.03D-02 Max=1.80D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.74D-03 Max=1.69D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.37D-04 Max=1.34D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.73D-05 Max=3.22D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.79D-06 Max=2.43D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.78D-07 Max=2.73D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.39D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.33D-09 Max=3.64D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032992 0.000106395 0.000252761 2 1 -0.000051469 -0.000046029 0.000091145 3 6 0.000011254 0.000337250 -0.000282985 4 1 0.000000372 -0.000262305 -0.000026484 5 1 -0.000022301 0.000116077 -0.000306520 6 6 0.000034851 -0.000105730 0.000252460 7 1 -0.000052217 0.000044929 0.000091059 8 6 0.000017355 -0.000336780 -0.000283232 9 1 -0.000020030 -0.000116344 -0.000306596 10 1 -0.000004546 0.000262293 -0.000026373 11 6 -0.000007126 -0.000078370 0.000172421 12 1 0.000055767 0.000016511 0.000005121 13 1 -0.000021468 0.000021333 0.000095029 14 6 -0.000008307 0.000077899 0.000172312 15 1 -0.000020995 -0.000021768 0.000094716 16 1 0.000055870 -0.000015359 0.000005165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337250 RMS 0.000145751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24952 NET REACTION COORDINATE UP TO THIS POINT = 5.97167 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243847 0.680625 -0.245854 2 1 0 2.079234 1.283321 -0.626961 3 6 0 0.072173 1.407479 0.301952 4 1 0 0.067351 2.470935 -0.055843 5 1 0 0.164428 1.435687 1.423347 6 6 0 1.256312 -0.657273 -0.246195 7 1 0 2.102772 -1.244119 -0.627598 8 6 0 0.098290 -1.406050 0.301122 9 1 0 0.190729 -1.432908 1.422527 10 1 0 0.113335 -2.469281 -0.057047 11 6 0 -1.228204 -0.770684 -0.078079 12 1 0 -2.016459 -1.150251 0.624881 13 1 0 -1.511690 -1.130130 -1.103733 14 6 0 -1.242453 0.747756 -0.077020 15 1 0 -1.533577 1.103202 -1.101929 16 1 0 -2.037081 1.111487 0.627141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098343 0.000000 3 C 1.483654 2.215082 0.000000 4 H 2.150688 2.405052 1.122042 0.000000 5 H 2.126381 2.809530 1.125537 1.808083 0.000000 6 C 1.337955 2.141982 2.442509 3.351947 2.891378 7 H 2.141990 2.527550 3.466752 4.274514 3.891647 8 C 2.442478 3.466727 2.813651 3.893507 3.056017 9 H 2.891293 3.891627 3.055739 4.176218 2.868716 10 H 3.351956 4.274527 3.893564 4.940430 4.176476 11 C 2.871495 3.931839 2.565113 3.490996 3.010279 12 H 3.839255 4.925859 3.317928 4.233041 3.475758 13 H 3.407018 4.352791 3.305153 4.069289 3.972269 14 C 2.492930 3.409232 1.518913 2.164574 2.168793 15 H 2.936924 3.648347 2.154507 2.351162 3.061174 16 H 3.422317 4.306547 2.154602 2.596768 2.363406 6 7 8 9 10 6 C 0.000000 7 H 1.098340 0.000000 8 C 1.483658 2.215106 0.000000 9 H 2.126432 2.809727 1.125529 0.000000 10 H 2.150709 2.405080 1.122038 1.808092 0.000000 11 C 2.492780 3.409035 1.518904 2.168808 2.164578 12 H 3.422402 4.306458 2.154627 2.363855 2.596322 13 H 2.936120 3.647469 2.154480 3.061355 2.351506 14 C 2.871681 3.932077 2.565046 3.009642 3.491115 15 H 3.408083 4.354072 3.305735 3.972148 4.070225 16 H 3.838967 4.925610 3.317241 3.474150 4.232529 11 12 13 14 15 11 C 0.000000 12 H 1.122305 0.000000 13 H 1.123179 1.800918 0.000000 14 C 1.518508 2.166606 2.157101 0.000000 15 H 2.157075 2.879774 2.233440 1.123180 0.000000 16 H 2.166607 2.261833 2.880418 1.122309 1.800908 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768498 4.6647819 2.6133121 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2138711431 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = -0.109916885408E-01 A.U. after 10 cycles Convg = 0.4307D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.74D-01 Max=3.29D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.03D-02 Max=1.82D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.76D-03 Max=1.70D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.39D-04 Max=1.28D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.77D-05 Max=3.23D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.80D-06 Max=2.41D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.78D-07 Max=2.74D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.32D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.34D-09 Max=3.68D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033529 0.000112612 0.000086343 2 1 -0.000075263 -0.000038904 0.000049137 3 6 0.000033354 0.000141539 0.000001487 4 1 0.000006048 -0.000266324 0.000058200 5 1 -0.000023630 0.000029878 -0.000290912 6 6 -0.000031322 -0.000113225 0.000086334 7 1 -0.000075954 0.000037454 0.000049175 8 6 0.000036098 -0.000140502 0.000001541 9 1 -0.000022955 -0.000030137 -0.000290208 10 1 0.000001111 0.000265730 0.000058188 11 6 0.000034925 -0.000083043 0.000041589 12 1 0.000045505 0.000013071 -0.000025172 13 1 0.000012925 0.000017209 0.000078307 14 6 0.000033185 0.000084149 0.000042442 15 1 0.000013316 -0.000017117 0.000078911 16 1 0.000046186 -0.000012390 -0.000025362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290912 RMS 0.000098203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24986 NET REACTION COORDINATE UP TO THIS POINT = 6.22153 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244265 0.679011 -0.246090 2 1 0 2.082381 1.279399 -0.624999 3 6 0 0.072789 1.411481 0.293446 4 1 0 0.065820 2.468751 -0.082081 5 1 0 0.171531 1.459638 1.413521 6 6 0 1.257615 -0.658744 -0.240569 7 1 0 2.107201 -1.246002 -0.614244 8 6 0 0.097070 -1.407525 0.300611 9 1 0 0.183570 -1.436644 1.421925 10 1 0 0.113331 -2.469753 -0.059501 11 6 0 -1.226268 -0.770785 -0.085651 12 1 0 -2.022037 -1.161378 0.602833 13 1 0 -1.496177 -1.118096 -1.119264 14 6 0 -1.245397 0.747516 -0.065319 15 1 0 -1.561174 1.113419 -1.079545 16 1 0 -2.026683 1.099315 0.660164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098397 0.000000 3 C 1.483228 2.213469 0.000000 4 H 2.149139 2.403297 1.122002 0.000000 5 H 2.124722 2.799892 1.125450 1.807293 0.000000 6 C 1.337833 2.141127 2.444344 3.350630 2.898817 7 H 2.141464 2.525545 3.467700 4.271980 3.896041 8 C 2.443065 3.466665 2.819119 3.895246 3.076481 9 H 2.895399 3.895159 3.065542 4.186646 2.896319 10 H 3.350901 4.272362 3.897459 4.938783 4.196820 11 C 2.869004 3.929543 2.567791 3.487707 3.029216 12 H 3.844012 4.930640 3.332210 4.243358 3.512646 13 H 3.391466 4.335707 3.294869 4.047351 3.980070 14 C 2.497156 3.416175 1.518939 2.163844 2.168356 15 H 2.958690 3.675549 2.154944 2.340720 3.055735 16 H 3.420095 4.309116 2.153999 2.608611 2.351494 6 7 8 9 10 6 C 0.000000 7 H 1.098317 0.000000 8 C 1.483379 2.214424 0.000000 9 H 2.126637 2.807611 1.125022 0.000000 10 H 2.149866 2.404334 1.121728 1.807448 0.000000 11 C 2.491231 3.408410 1.518506 2.168823 2.163724 12 H 3.423461 4.305699 2.154656 2.368836 2.590430 13 H 2.926854 3.640843 2.153659 3.062786 2.353846 14 C 2.876344 3.938953 2.565214 3.004063 3.492420 15 H 3.433660 4.386382 3.318097 3.975463 4.084554 16 H 3.832585 4.920734 3.305125 3.449142 4.223248 11 12 13 14 15 11 C 0.000000 12 H 1.122418 0.000000 13 H 1.123312 1.801116 0.000000 14 C 1.518559 2.166443 2.157360 0.000000 15 H 2.156436 2.866618 2.232815 1.123502 0.000000 16 H 2.166606 2.261425 2.892181 1.122718 1.800968 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6780473 4.6599409 2.6083261 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1873143019 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = -0.109973141780E-01 A.U. after 10 cycles Convg = 0.3731D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.74D-01 Max=3.30D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.04D-02 Max=1.79D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.76D-03 Max=1.70D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.39D-04 Max=1.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.79D-05 Max=3.24D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.80D-06 Max=2.39D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.79D-07 Max=2.74D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.26D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.34D-09 Max=3.70D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018537 0.000002022 0.000019963 2 1 -0.000006488 -0.000001482 0.000002804 3 6 -0.000078230 0.000036546 0.000023385 4 1 -0.000006817 -0.000113100 0.000030546 5 1 -0.000014140 0.000003676 -0.000133258 6 6 -0.000001193 0.000003703 0.000003864 7 1 -0.000018525 0.000012375 0.000009249 8 6 -0.000016577 0.000006747 -0.000001479 9 1 -0.000004012 0.000000978 -0.000011771 10 1 0.000001442 0.000002875 0.000001493 11 6 -0.000082761 0.000050847 -0.000046067 12 1 0.000078511 0.000052904 -0.000079383 13 1 0.000028601 0.000049717 0.000109200 14 6 -0.000097125 0.000058441 -0.000011245 15 1 0.000062482 -0.000083349 0.000234369 16 1 0.000173368 -0.000082899 -0.000151670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234369 RMS 0.000068064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244378 0.679648 -0.244910 2 1 0 2.082667 1.280615 -0.622488 3 6 0 0.072451 1.411154 0.294905 4 1 0 0.065784 2.468973 -0.078621 5 1 0 0.169549 1.457113 1.415000 6 6 0 1.257504 -0.658097 -0.241806 7 1 0 2.107163 -1.244649 -0.616408 8 6 0 0.097460 -1.408220 0.298454 9 1 0 0.186114 -1.441204 1.419523 10 1 0 0.113168 -2.469292 -0.065165 11 6 0 -1.227015 -0.770746 -0.082758 12 1 0 -2.019387 -1.158151 0.611228 13 1 0 -1.503122 -1.120948 -1.113598 14 6 0 -1.244711 0.747509 -0.067443 15 1 0 -1.555385 1.110443 -1.083951 16 1 0 -2.028657 1.102235 0.653227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098387 0.000000 3 C 1.483211 2.213507 0.000000 4 H 2.149052 2.403290 1.121850 0.000000 5 H 2.124856 2.800451 1.125235 1.807078 0.000000 6 C 1.337812 2.141125 2.444219 3.350431 2.898752 7 H 2.141338 2.525391 3.467540 4.271702 3.896214 8 C 2.443329 3.466845 2.819486 3.895615 3.076037 9 H 2.896252 3.895513 3.068164 4.189081 2.898368 10 H 3.350786 4.272159 3.897328 4.938511 4.196513 11 C 2.870143 3.931079 2.567475 3.488141 3.026058 12 H 3.842218 4.929146 3.328239 4.240266 3.503868 13 H 3.397870 4.343568 3.298159 4.052182 3.979703 14 C 2.496330 3.415218 1.518761 2.163553 2.168250 15 H 2.954360 3.671147 2.154419 2.341897 3.056196 16 H 3.420233 4.308393 2.153714 2.605812 2.353369 6 7 8 9 10 6 C 0.000000 7 H 1.098313 0.000000 8 C 1.483330 2.214189 0.000000 9 H 2.126299 2.806079 1.125052 0.000000 10 H 2.149683 2.404087 1.121758 1.807369 0.000000 11 C 2.492152 3.409709 1.518529 2.168709 2.163669 12 H 3.422825 4.306157 2.154391 2.365944 2.593142 13 H 2.931776 3.646459 2.153667 3.061501 2.351518 14 C 2.875275 3.937653 2.565632 3.008121 3.491654 15 H 3.427722 4.379419 3.314604 3.976318 4.078786 16 H 3.833889 4.921875 3.308870 3.458541 4.226028 11 12 13 14 15 11 C 0.000000 12 H 1.122297 0.000000 13 H 1.123169 1.800816 0.000000 14 C 1.518435 2.166162 2.156930 0.000000 15 H 2.156174 2.869747 2.232200 1.123177 0.000000 16 H 2.166186 2.260796 2.887976 1.122395 1.800512 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6781444 4.6602313 2.6080590 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1894056391 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = -0.109969221519E-01 A.U. after 9 cycles Convg = 0.5699D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.74D-01 Max=3.30D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.04D-02 Max=1.79D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.76D-03 Max=1.70D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.39D-04 Max=1.26D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.79D-05 Max=3.23D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.80D-06 Max=2.39D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.79D-07 Max=2.75D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.26D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.34D-09 Max=3.70D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001230 -0.000003122 -0.000002629 2 1 -0.000002196 -0.000001814 0.000000353 3 6 -0.000006853 0.000005799 -0.000005671 4 1 -0.000000844 -0.000010673 0.000000828 5 1 -0.000000501 0.000002025 -0.000013256 6 6 0.000000760 -0.000001921 0.000006148 7 1 -0.000002706 0.000001559 0.000002237 8 6 -0.000006934 0.000000745 0.000006209 9 1 -0.000002018 0.000001201 -0.000006370 10 1 -0.000000282 0.000004941 0.000002951 11 6 -0.000006275 0.000001245 -0.000021218 12 1 0.000013373 0.000006785 -0.000016488 13 1 0.000007390 0.000009141 0.000016953 14 6 -0.000015684 0.000003062 0.000015261 15 1 0.000004286 -0.000008233 0.000027931 16 1 0.000019715 -0.000010741 -0.000013239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027931 RMS 0.000009248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000001007 Magnitude of corrector gradient = 0.0000378520 Magnitude of analytic gradient = 0.0000640712 Magnitude of difference = 0.0000547358 Angle between gradients (degrees)= 58.3956 Pt 26 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244530 0.679941 -0.244212 2 1 0 2.082894 1.281138 -0.621173 3 6 0 0.072249 1.410879 0.295658 4 1 0 0.066112 2.469341 -0.076011 5 1 0 0.167665 1.454717 1.415954 6 6 0 1.257401 -0.657808 -0.242260 7 1 0 2.107006 -1.244128 -0.617341 8 6 0 0.097625 -1.408452 0.297794 9 1 0 0.187741 -1.443345 1.418714 10 1 0 0.112909 -2.468960 -0.067520 11 6 0 -1.227640 -0.770708 -0.080340 12 1 0 -2.017554 -1.155092 0.618125 13 1 0 -1.508367 -1.124043 -1.108853 14 6 0 -1.244090 0.747607 -0.070179 15 1 0 -1.549779 1.107581 -1.089248 16 1 0 -2.030848 1.105426 0.645859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098358 0.000000 3 C 1.483231 2.213618 0.000000 4 H 2.149166 2.403422 1.121836 0.000000 5 H 2.125105 2.801449 1.125206 1.807134 0.000000 6 C 1.337812 2.141151 2.444056 3.350503 2.898269 7 H 2.141292 2.525384 3.467401 4.271784 3.896036 8 C 2.443470 3.466942 2.819446 3.895895 3.074561 9 H 2.896631 3.895581 3.069395 4.190239 2.898133 10 H 3.350726 4.272073 3.897012 4.938530 4.195109 11 C 2.871038 3.932201 2.567178 3.488800 3.022960 12 H 3.840854 4.927956 3.324976 4.237924 3.496114 13 H 3.402999 4.349699 3.301034 4.056865 3.979163 14 C 2.495615 3.414245 1.518721 2.163569 2.168328 15 H 2.950445 3.666815 2.154281 2.343532 3.057148 16 H 3.420726 4.308029 2.153824 2.603574 2.355527 6 7 8 9 10 6 C 0.000000 7 H 1.098310 0.000000 8 C 1.483309 2.214066 0.000000 9 H 2.126047 2.805136 1.125078 0.000000 10 H 2.149574 2.403943 1.121769 1.807312 0.000000 11 C 2.492868 3.410625 1.518562 2.168619 2.163631 12 H 3.422409 4.306541 2.154248 2.363759 2.595232 13 H 2.935614 3.650607 2.153777 3.060609 2.349833 14 C 2.874415 3.936526 2.565968 3.011181 3.491097 15 H 3.422609 4.373250 3.311835 3.976942 4.074323 16 H 3.835405 4.923201 3.312269 3.466363 4.228574 11 12 13 14 15 11 C 0.000000 12 H 1.122305 0.000000 13 H 1.123161 1.800746 0.000000 14 C 1.518438 2.166165 2.156793 0.000000 15 H 2.156302 2.872912 2.232094 1.123178 0.000000 16 H 2.166191 2.260727 2.884879 1.122379 1.800563 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6779748 4.6604002 2.6080608 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1894971856 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = -0.109964857791E-01 A.U. after 9 cycles Convg = 0.4654D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.74D-01 Max=3.30D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.04D-02 Max=1.81D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.76D-03 Max=1.70D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.39D-04 Max=1.26D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.79D-05 Max=3.23D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.80D-06 Max=2.40D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.79D-07 Max=2.75D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.27D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.34D-09 Max=3.70D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008883 -0.000005959 0.000002217 2 1 0.000005650 0.000004296 -0.000003005 3 6 -0.000007214 0.000004159 -0.000001229 4 1 -0.000000718 -0.000010753 0.000001799 5 1 -0.000000850 0.000001282 -0.000013524 6 6 -0.000007041 0.000003291 0.000006535 7 1 0.000005204 -0.000004052 -0.000001730 8 6 -0.000003455 0.000001552 0.000004510 9 1 -0.000001171 0.000000804 -0.000003330 10 1 0.000000112 0.000002159 0.000001617 11 6 -0.000007194 0.000004732 -0.000014161 12 1 0.000009430 0.000005617 -0.000012104 13 1 0.000005286 0.000007060 0.000012608 14 6 -0.000013071 0.000004118 0.000007222 15 1 0.000004727 -0.000008139 0.000026556 16 1 0.000019188 -0.000010167 -0.000013982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026556 RMS 0.000008213 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000461 Magnitude of corrector gradient = 0.0000324877 Magnitude of analytic gradient = 0.0000569043 Magnitude of difference = 0.0000386173 Angle between gradients (degrees)= 40.7203 Pt 26 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244644 0.680261 -0.243581 2 1 0 2.083067 1.281733 -0.619971 3 6 0 0.072037 1.410604 0.296442 4 1 0 0.066350 2.469685 -0.073412 5 1 0 0.165914 1.452381 1.416913 6 6 0 1.257295 -0.657490 -0.242818 7 1 0 2.106858 -1.243559 -0.618458 8 6 0 0.097829 -1.408696 0.297066 9 1 0 0.189428 -1.445497 1.417837 10 1 0 0.112699 -2.468640 -0.069950 11 6 0 -1.228227 -0.770680 -0.077975 12 1 0 -2.015710 -1.152192 0.624805 13 1 0 -1.513455 -1.126946 -1.104226 14 6 0 -1.243505 0.747666 -0.072670 15 1 0 -1.544508 1.104834 -1.094097 16 1 0 -2.032871 1.108359 0.638991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098358 0.000000 3 C 1.483251 2.213744 0.000000 4 H 2.149272 2.403561 1.121819 0.000000 5 H 2.125340 2.802409 1.125172 1.807178 0.000000 6 C 1.337811 2.141198 2.443901 3.350563 2.897823 7 H 2.141268 2.525404 3.467293 4.271876 3.895907 8 C 2.443609 3.467064 2.819418 3.896163 3.073183 9 H 2.897005 3.895678 3.070605 4.191374 2.897973 10 H 3.350676 4.272022 3.896721 4.938544 4.193805 11 C 2.871889 3.933297 2.566880 3.489400 3.019986 12 H 3.839517 4.926807 3.321812 4.235620 3.488655 13 H 3.407905 4.355595 3.303758 4.061295 3.978611 14 C 2.494922 3.413333 1.518677 2.163578 2.168396 15 H 2.946694 3.662702 2.154139 2.345097 3.058023 16 H 3.421155 4.307666 2.153910 2.601433 2.357576 6 7 8 9 10 6 C 0.000000 7 H 1.098334 0.000000 8 C 1.483290 2.213967 0.000000 9 H 2.125810 2.804249 1.125110 0.000000 10 H 2.149477 2.403821 1.121786 1.807269 0.000000 11 C 2.493553 3.411528 1.518599 2.168542 2.163611 12 H 3.421997 4.306927 2.154125 2.361687 2.597277 13 H 2.939298 3.654618 2.153889 3.059752 2.348243 14 C 2.873572 3.935452 2.566276 3.014111 3.490547 15 H 3.417684 4.367339 3.309144 3.977503 4.070004 16 H 3.836796 4.924434 3.315472 3.473815 4.230956 11 12 13 14 15 11 C 0.000000 12 H 1.122311 0.000000 13 H 1.123152 1.800679 0.000000 14 C 1.518431 2.166156 2.156653 0.000000 15 H 2.156406 2.875903 2.232019 1.123159 0.000000 16 H 2.166167 2.260660 2.881872 1.122346 1.800585 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6778847 4.6605141 2.6080716 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1896621306 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = -0.109962395098E-01 A.U. after 9 cycles Convg = 0.3939D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.74D-01 Max=3.30D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.04D-02 Max=1.82D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.76D-03 Max=1.70D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.39D-04 Max=1.26D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.79D-05 Max=3.23D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.80D-06 Max=2.40D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.79D-07 Max=2.75D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.28D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.34D-09 Max=3.70D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002344 0.000000380 0.000000122 2 1 -0.000000907 -0.000000322 0.000000164 3 6 -0.000002782 0.000002944 0.000000362 4 1 -0.000000229 -0.000008320 0.000001695 5 1 -0.000000650 0.000000796 -0.000009661 6 6 -0.000001395 -0.000001794 0.000002498 7 1 -0.000001170 0.000000350 0.000000814 8 6 -0.000001532 -0.000000335 0.000003549 9 1 -0.000000922 0.000000242 -0.000005440 10 1 0.000000042 0.000004779 0.000001843 11 6 -0.000003143 0.000000841 -0.000007222 12 1 0.000005752 0.000003148 -0.000006946 13 1 0.000003136 0.000003935 0.000007830 14 6 -0.000006106 0.000002595 0.000003797 15 1 0.000002512 -0.000004127 0.000013705 16 1 0.000009738 -0.000005112 -0.000007110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013705 RMS 0.000004465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000413 Magnitude of corrector gradient = 0.0000139152 Magnitude of analytic gradient = 0.0000309315 Magnitude of difference = 0.0000301872 Angle between gradients (degrees)= 73.8720 Pt 26 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244648 0.680319 -0.243405 2 1 0 2.083425 1.282103 -0.619798 3 6 0 0.071978 1.410536 0.296618 4 1 0 0.066405 2.469766 -0.072810 5 1 0 0.165452 1.451824 1.417112 6 6 0 1.257242 -0.657392 -0.242929 7 1 0 2.107129 -1.243639 -0.618844 8 6 0 0.097876 -1.408752 0.296897 9 1 0 0.189847 -1.446043 1.417612 10 1 0 0.112640 -2.468557 -0.070558 11 6 0 -1.228374 -0.770669 -0.077364 12 1 0 -2.015230 -1.151425 0.626517 13 1 0 -1.514752 -1.127695 -1.103018 14 6 0 -1.243349 0.747676 -0.073325 15 1 0 -1.543147 1.104103 -1.095346 16 1 0 -2.033375 1.109107 0.637198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098801 0.000000 3 C 1.483239 2.214099 0.000000 4 H 2.149297 2.403770 1.121818 0.000000 5 H 2.125371 2.802933 1.125144 1.807175 0.000000 6 C 1.337771 2.141554 2.443827 3.350545 2.897678 7 H 2.141599 2.525854 3.467645 4.272246 3.896249 8 C 2.443610 3.467483 2.819407 3.896225 3.072840 9 H 2.897067 3.896083 3.070922 4.191676 2.897970 10 H 3.350633 4.272367 3.896644 4.938540 4.193488 11 C 2.872067 3.933970 2.566794 3.489540 3.019219 12 H 3.839121 4.926899 3.320981 4.235007 3.486735 13 H 3.409126 4.357466 3.304438 4.062402 3.978450 14 C 2.494713 3.413455 1.518659 2.163574 2.168397 15 H 2.945708 3.661947 2.154088 2.345479 3.058213 16 H 3.421221 4.307901 2.153918 2.600881 2.358084 6 7 8 9 10 6 C 0.000000 7 H 1.098775 0.000000 8 C 1.483268 2.214259 0.000000 9 H 2.125723 2.804299 1.125101 0.000000 10 H 2.149452 2.403961 1.121797 1.807249 0.000000 11 C 2.493698 3.412108 1.518604 2.168510 2.163605 12 H 3.421853 4.307351 2.154085 2.361143 2.597803 13 H 2.940219 3.655940 2.153909 3.059507 2.347827 14 C 2.873315 3.935560 2.566345 3.014854 3.490396 15 H 3.416381 4.366173 3.308433 3.977621 4.068872 16 H 3.837096 4.925123 3.316270 3.475709 4.231546 11 12 13 14 15 11 C 0.000000 12 H 1.122304 0.000000 13 H 1.123141 1.800648 0.000000 14 C 1.518424 2.166140 2.156605 0.000000 15 H 2.156418 2.876644 2.231991 1.123142 0.000000 16 H 2.166145 2.260630 2.881077 1.122326 1.800571 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6778473 4.6605323 2.6080636 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1885968561 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = -0.109959502194E-01 A.U. after 8 cycles Convg = 0.4381D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.74D-01 Max=3.30D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.04D-02 Max=1.83D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.76D-03 Max=1.70D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.39D-04 Max=1.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.79D-05 Max=3.23D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.80D-06 Max=2.40D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.79D-07 Max=2.75D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.28D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.34D-09 Max=3.70D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227147 0.000179630 -0.000103158 2 1 -0.000231431 -0.000168441 0.000103980 3 6 0.000006349 0.000014447 -0.000010927 4 1 0.000000926 -0.000009297 0.000001845 5 1 0.000000185 0.000001714 0.000004324 6 6 0.000227088 -0.000173717 -0.000098939 7 1 -0.000230278 0.000161031 0.000102359 8 6 0.000005727 -0.000013180 -0.000007374 9 1 -0.000000296 -0.000000963 0.000004783 10 1 0.000000812 0.000008955 0.000002613 11 6 -0.000003680 -0.000000868 -0.000004643 12 1 0.000000807 0.000000250 -0.000002041 13 1 0.000001147 0.000001057 0.000001127 14 6 -0.000005791 0.000000831 0.000003572 15 1 -0.000000271 -0.000000347 0.000002728 16 1 0.000001559 -0.000001102 -0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231431 RMS 0.000087699 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000031 Magnitude of corrector gradient = 0.0006081237 Magnitude of analytic gradient = 0.0006075994 Magnitude of difference = 0.0000026379 Angle between gradients (degrees)= 0.2437 Pt 26 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244712 0.680436 -0.243233 2 1 0 2.083087 1.281988 -0.619265 3 6 0 0.071919 1.410463 0.296844 4 1 0 0.066470 2.469846 -0.072081 5 1 0 0.164966 1.451184 1.417395 6 6 0 1.257248 -0.657327 -0.243097 7 1 0 2.106694 -1.243192 -0.618969 8 6 0 0.097931 -1.408828 0.296673 9 1 0 0.190306 -1.446672 1.417354 10 1 0 0.112581 -2.468451 -0.071272 11 6 0 -1.228534 -0.770660 -0.076725 12 1 0 -2.014717 -1.150632 0.628336 13 1 0 -1.516152 -1.128475 -1.101754 14 6 0 -1.243190 0.747691 -0.074000 15 1 0 -1.541703 1.103356 -1.096660 16 1 0 -2.033928 1.109900 0.635324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098243 0.000000 3 C 1.483262 2.213720 0.000000 4 H 2.149311 2.403572 1.121797 0.000000 5 H 2.125462 2.802820 1.125146 1.807184 0.000000 6 C 1.337821 2.141134 2.443828 3.350584 2.897609 7 H 2.141152 2.525291 3.467118 4.271797 3.895735 8 C 2.443691 3.467027 2.819410 3.896291 3.072488 9 H 2.897225 3.895642 3.071283 4.192001 2.897968 10 H 3.350638 4.271882 3.896554 4.938512 4.193139 11 C 2.872343 3.933770 2.566715 3.489690 3.018415 12 H 3.838791 4.926067 3.320111 4.234357 3.484692 13 H 3.410511 4.358629 3.305185 4.063599 3.978306 14 C 2.494558 3.412756 1.518651 2.163569 2.168425 15 H 2.944709 3.660453 2.154053 2.345907 3.058461 16 H 3.421371 4.307367 2.153949 2.600297 2.358653 6 7 8 9 10 6 C 0.000000 7 H 1.098214 0.000000 8 C 1.483281 2.213811 0.000000 9 H 2.125684 2.803668 1.125119 0.000000 10 H 2.149408 2.403687 1.121784 1.807230 0.000000 11 C 2.493921 3.411900 1.518616 2.168496 2.163588 12 H 3.421769 4.307013 2.154054 2.360575 2.598364 13 H 2.941262 3.656672 2.153940 3.059274 2.347382 14 C 2.873127 3.934759 2.566433 3.015673 3.490228 15 H 3.415070 4.364090 3.307695 3.977785 4.067663 16 H 3.837519 4.924940 3.317152 3.477765 4.232183 11 12 13 14 15 11 C 0.000000 12 H 1.122306 0.000000 13 H 1.123139 1.800631 0.000000 14 C 1.518424 2.166140 2.156568 0.000000 15 H 2.156451 2.877467 2.231983 1.123139 0.000000 16 H 2.166143 2.260624 2.880253 1.122320 1.800583 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6779040 4.6605747 2.6080889 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1903940385 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = -0.109961589309E-01 A.U. after 8 cycles Convg = 0.4183D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.74D-01 Max=3.30D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.04D-02 Max=1.83D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.76D-03 Max=1.70D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.39D-04 Max=1.26D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.79D-05 Max=3.23D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.80D-06 Max=2.40D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.79D-07 Max=2.75D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.28D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.34D-09 Max=3.70D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055339 -0.000043978 0.000024524 2 1 0.000055688 0.000040480 -0.000025004 3 6 -0.000001399 -0.000002658 0.000000510 4 1 -0.000000273 0.000001638 -0.000000884 5 1 0.000000104 0.000000125 -0.000002004 6 6 -0.000063918 0.000048385 0.000029639 7 1 0.000065381 -0.000045731 -0.000028781 8 6 -0.000002310 0.000003412 0.000003126 9 1 -0.000000229 0.000000368 -0.000001954 10 1 -0.000000223 -0.000001992 -0.000000411 11 6 0.000001402 0.000000202 -0.000002222 12 1 0.000000236 -0.000000039 -0.000000865 13 1 0.000000521 0.000000450 0.000000080 14 6 0.000000003 -0.000000141 0.000002883 15 1 -0.000000379 -0.000000006 0.000001115 16 1 0.000000736 -0.000000516 0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065381 RMS 0.000023064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000033 Magnitude of corrector gradient = 0.0001592176 Magnitude of analytic gradient = 0.0001597908 Magnitude of difference = 0.0000029580 Angle between gradients (degrees)= 1.0424 Pt 26 Step number 6 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09275 NET REACTION COORDINATE UP TO THIS POINT = 6.31429 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 6 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244125 0.678183 -0.247361 2 1 0 2.082407 1.277785 -0.627260 3 6 0 0.073231 1.412384 0.290851 4 1 0 0.065211 2.467685 -0.090036 5 1 0 0.175374 1.466623 1.410330 6 6 0 1.257899 -0.659554 -0.238813 7 1 0 2.107805 -1.247444 -0.610640 8 6 0 0.096541 -1.407075 0.302424 9 1 0 0.179582 -1.432164 1.424128 10 1 0 0.113779 -2.470547 -0.054087 11 6 0 -1.225015 -0.770854 -0.090807 12 1 0 -2.026335 -1.167737 0.588121 13 1 0 -1.484922 -1.111744 -1.129521 14 6 0 -1.246699 0.747372 -0.059815 15 1 0 -1.573490 1.119316 -1.068559 16 1 0 -2.021742 1.092799 0.675713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098437 0.000000 3 C 1.483144 2.213105 0.000000 4 H 2.148699 2.402821 1.121962 0.000000 5 H 2.124101 2.797179 1.125437 1.807030 0.000000 6 C 1.337835 2.141025 2.444772 3.350263 2.900372 7 H 2.141484 2.525411 3.467977 4.271463 3.896764 8 C 2.442848 3.466475 2.819579 3.894710 3.080877 9 H 2.894942 3.895223 3.063834 4.185044 2.898823 10 H 3.351049 4.272472 3.898433 4.938601 4.201145 11 C 2.867205 3.927308 2.568586 3.486089 3.036577 12 H 3.847252 4.933506 3.339696 4.248617 3.530354 13 H 3.380789 4.322956 3.288847 4.036799 3.981884 14 C 2.498832 3.418520 1.519020 2.163677 2.168165 15 H 2.967813 3.685843 2.155360 2.336867 3.053529 16 H 3.419044 4.309989 2.153872 2.613820 2.346641 6 7 8 9 10 6 C 0.000000 7 H 1.098276 0.000000 8 C 1.483400 2.214577 0.000000 9 H 2.127220 2.809350 1.125053 0.000000 10 H 2.150076 2.404552 1.121772 1.807675 0.000000 11 C 2.489810 3.406619 1.518525 2.169159 2.163949 12 H 3.424654 4.305170 2.155343 2.373794 2.586471 13 H 2.919058 3.632538 2.153766 3.065023 2.357700 14 C 2.878279 3.941496 2.564595 2.997790 3.493699 15 H 3.445231 4.400360 3.324342 3.974519 4.094282 16 H 3.829249 4.917784 3.297853 3.432403 4.217878 11 12 13 14 15 11 C 0.000000 12 H 1.122752 0.000000 13 H 1.123692 1.801820 0.000000 14 C 1.518697 2.166863 2.158085 0.000000 15 H 2.156427 2.860117 2.233649 1.123699 0.000000 16 H 2.166917 2.262237 2.899492 1.122949 1.801144 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6784823 4.6587342 2.6079266 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1820259616 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = -0.109987307901E-01 A.U. after 10 cycles Convg = 0.6089D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.74D-01 Max=3.30D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.04D-02 Max=1.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.76D-03 Max=1.70D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.39D-04 Max=1.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.79D-05 Max=3.24D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.80D-06 Max=2.37D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.79D-07 Max=2.73D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.26D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.34D-09 Max=3.70D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009980 -0.000035516 0.000001430 2 1 -0.000005666 -0.000005810 0.000000487 3 6 -0.000110102 0.000014024 -0.000007650 4 1 -0.000008132 -0.000056116 0.000013868 5 1 -0.000011424 0.000000594 -0.000083752 6 6 -0.000006770 0.000024048 0.000022322 7 1 -0.000005910 0.000004611 0.000003596 8 6 -0.000113463 -0.000004252 0.000016382 9 1 -0.000013931 0.000003918 -0.000076343 10 1 -0.000008224 0.000050965 0.000018986 11 6 -0.000192649 0.000013622 -0.000105935 12 1 0.000259276 0.000148874 -0.000234844 13 1 0.000084184 0.000135053 0.000346941 14 6 -0.000212873 -0.000013515 -0.000028311 15 1 0.000096283 -0.000139665 0.000353237 16 1 0.000259379 -0.000140836 -0.000240414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353237 RMS 0.000123431 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244379 0.679430 -0.245107 2 1 0 2.082743 1.280185 -0.622912 3 6 0 0.072502 1.411361 0.294205 4 1 0 0.065695 2.468774 -0.080488 5 1 0 0.170125 1.458627 1.414216 6 6 0 1.257599 -0.658312 -0.241131 7 1 0 2.107371 -1.245083 -0.615155 8 6 0 0.097293 -1.408041 0.299134 9 1 0 0.184997 -1.439861 1.420303 10 1 0 0.113276 -2.469468 -0.063430 11 6 0 -1.226722 -0.770775 -0.083990 12 1 0 -2.020437 -1.159438 0.607811 13 1 0 -1.500419 -1.119767 -1.115932 14 6 0 -1.244981 0.747472 -0.066636 15 1 0 -1.557770 1.111559 -1.082126 16 1 0 -2.027780 1.100956 0.655962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098407 0.000000 3 C 1.483198 2.213455 0.000000 4 H 2.148988 2.403218 1.121857 0.000000 5 H 2.124740 2.799972 1.125251 1.807053 0.000000 6 C 1.337813 2.141119 2.444296 3.350389 2.899000 7 H 2.141364 2.525400 3.467611 4.271657 3.896321 8 C 2.443264 3.466805 2.819515 3.895486 3.076767 9 H 2.896079 3.895487 3.067608 4.188560 2.898532 10 H 3.350814 4.272203 3.897486 4.938501 4.197213 11 C 2.869737 3.930576 2.567631 3.487840 3.027546 12 H 3.842906 4.929759 3.329827 4.241418 3.507580 13 H 3.395492 4.340724 3.296843 4.049998 3.980010 14 C 2.496677 3.415696 1.518788 2.163549 2.168223 15 H 2.956244 3.673234 2.154519 2.341143 3.055781 16 H 3.420034 4.308601 2.153695 2.606899 2.352374 6 7 8 9 10 6 C 0.000000 7 H 1.098321 0.000000 8 C 1.483337 2.214247 0.000000 9 H 2.126419 2.806519 1.125044 0.000000 10 H 2.149730 2.404149 1.121755 1.807401 0.000000 11 C 2.491824 3.409293 1.518522 2.168761 2.163695 12 H 3.423061 4.306017 2.154499 2.367006 2.592195 13 H 2.929997 3.644535 2.153648 3.061957 2.352333 14 C 2.875688 3.938199 2.565487 3.006701 3.491930 15 H 3.430163 4.382361 3.315946 3.976070 4.080918 16 H 3.833212 4.921292 3.307315 3.454902 4.224876 11 12 13 14 15 11 C 0.000000 12 H 1.122333 0.000000 13 H 1.123214 1.800912 0.000000 14 C 1.518455 2.166222 2.157047 0.000000 15 H 2.156165 2.868340 2.232319 1.123217 0.000000 16 H 2.166241 2.260919 2.889520 1.122440 1.800547 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6781939 4.6600824 2.6080314 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1887239274 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = -0.109971757135E-01 A.U. after 10 cycles Convg = 0.2824D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.74D-01 Max=3.30D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.04D-02 Max=1.78D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.76D-03 Max=1.70D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.39D-04 Max=1.26D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.79D-05 Max=3.23D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.80D-06 Max=2.39D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.79D-07 Max=2.74D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.26D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.34D-09 Max=3.70D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005472 -0.000002377 -0.000006999 2 1 -0.000008986 -0.000007229 0.000003114 3 6 -0.000014948 0.000005860 -0.000008499 4 1 -0.000001513 -0.000010530 0.000000692 5 1 -0.000000892 0.000001800 -0.000014723 6 6 0.000008009 -0.000004048 0.000005259 7 1 -0.000009243 0.000006390 0.000005236 8 6 -0.000017525 0.000000449 0.000007144 9 1 -0.000003033 0.000001626 -0.000010643 10 1 -0.000001148 0.000007762 0.000004190 11 6 -0.000021035 0.000001364 -0.000031438 12 1 0.000034606 0.000018734 -0.000035472 13 1 0.000014114 0.000019866 0.000044834 14 6 -0.000032761 -0.000000398 0.000014742 15 1 0.000011008 -0.000018072 0.000052669 16 1 0.000037874 -0.000021199 -0.000030106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052669 RMS 0.000018179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000002355 Magnitude of corrector gradient = 0.0001014614 Magnitude of analytic gradient = 0.0001259466 Magnitude of difference = 0.0002125608 Angle between gradients (degrees)= 138.1081 Pt 27 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244399 0.679175 -0.245423 2 1 0 2.082864 1.279636 -0.623441 3 6 0 0.072609 1.411631 0.293334 4 1 0 0.065665 2.468576 -0.082656 5 1 0 0.170748 1.460339 1.413228 6 6 0 1.257629 -0.658556 -0.240608 7 1 0 2.107479 -1.245534 -0.614072 8 6 0 0.097120 -1.407951 0.299687 9 1 0 0.184287 -1.439109 1.420890 10 1 0 0.113168 -2.469573 -0.062261 11 6 0 -1.226552 -0.770719 -0.084533 12 1 0 -2.020990 -1.160027 0.605940 13 1 0 -1.498856 -1.118940 -1.117015 14 6 0 -1.245138 0.747459 -0.065966 15 1 0 -1.559657 1.112135 -1.080617 16 1 0 -2.026874 1.100130 0.658058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098396 0.000000 3 C 1.483187 2.213374 0.000000 4 H 2.148921 2.403147 1.121851 0.000000 5 H 2.124633 2.799439 1.125240 1.807001 0.000000 6 C 1.337806 2.141066 2.444391 3.350326 2.899344 7 H 2.141335 2.525308 3.467652 4.271537 3.896488 8 C 2.443254 3.466766 2.819697 3.895464 3.077740 9 H 2.896129 3.895569 3.067666 4.188643 2.899490 10 H 3.350797 4.272141 3.897671 4.938419 4.198165 11 C 2.869438 3.930217 2.567734 3.487530 3.028755 12 H 3.843208 4.930005 3.330812 4.242058 3.510235 13 H 3.393868 4.338836 3.295812 4.048197 3.980249 14 C 2.496931 3.416077 1.518775 2.163499 2.168167 15 H 2.957657 3.674918 2.154468 2.340413 3.055292 16 H 3.419752 4.308643 2.153575 2.607685 2.351505 6 7 8 9 10 6 C 0.000000 7 H 1.098300 0.000000 8 C 1.483338 2.214244 0.000000 9 H 2.126476 2.806637 1.125017 0.000000 10 H 2.149739 2.404171 1.121741 1.807388 0.000000 11 C 2.491605 3.409050 1.518485 2.168757 2.163665 12 H 3.423077 4.305810 2.154448 2.367546 2.591531 13 H 2.928865 3.643436 2.153535 3.062097 2.352729 14 C 2.875974 3.938589 2.565376 3.005841 3.492034 15 H 3.431918 4.384536 3.316773 3.975893 4.082159 16 H 3.832563 4.920704 3.306093 3.452373 4.223910 11 12 13 14 15 11 C 0.000000 12 H 1.122251 0.000000 13 H 1.123132 1.800801 0.000000 14 C 1.518406 2.166081 2.156971 0.000000 15 H 2.155987 2.867058 2.232200 1.123132 0.000000 16 H 2.166110 2.260766 2.890322 1.122363 1.800396 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6784237 4.6599868 2.6079352 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1894116178 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = -0.109974151245E-01 A.U. after 8 cycles Convg = 0.9044D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.74D-01 Max=3.30D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.04D-02 Max=1.75D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.76D-03 Max=1.70D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.39D-04 Max=1.26D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.79D-05 Max=3.23D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.80D-06 Max=2.39D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.79D-07 Max=2.74D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.26D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.34D-09 Max=3.70D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001881 -0.000004149 -0.000005257 2 1 0.000001134 0.000000295 -0.000001429 3 6 0.000003057 0.000003377 -0.000009968 4 1 -0.000000135 -0.000000075 -0.000002615 5 1 0.000001429 0.000002225 -0.000000563 6 6 0.000000029 -0.000002573 0.000007423 7 1 0.000001363 -0.000001334 0.000000685 8 6 -0.000000951 0.000002339 0.000007875 9 1 -0.000001238 0.000001624 0.000001631 10 1 0.000000203 -0.000000870 0.000001767 11 6 0.000008108 -0.000000367 -0.000019984 12 1 -0.000004783 -0.000004102 -0.000002121 13 1 0.000002917 0.000000462 -0.000007998 14 6 -0.000002470 -0.000000083 0.000022770 15 1 -0.000005372 0.000003758 -0.000000477 16 1 -0.000001411 -0.000000527 0.000008260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022770 RMS 0.000005685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000017 Magnitude of corrector gradient = 0.0000409188 Magnitude of analytic gradient = 0.0000393890 Magnitude of difference = 0.0000054155 Angle between gradients (degrees)= 7.4191 Pt 27 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14502 NET REACTION COORDINATE UP TO THIS POINT = 6.45931 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 3 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000422 Calculation of FORWARD path complete. Begining calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220108 0.714773 -0.280620 2 1 0 1.798963 1.236883 -1.059681 3 6 0 0.359936 1.421514 0.520473 4 1 0 0.225783 2.502393 0.377001 5 1 0 0.038799 1.042119 1.502769 6 6 0 1.233671 -0.692302 -0.280542 7 1 0 1.822486 -1.202966 -1.059765 8 6 0 0.387411 -1.415905 0.520313 9 1 0 0.058003 -1.044393 1.503058 10 1 0 0.273415 -2.498979 0.375668 11 6 0 -1.491107 -0.697575 -0.255140 12 1 0 -2.004324 -1.263593 0.536695 13 1 0 -1.302211 -1.255042 -1.184144 14 6 0 -1.504684 0.671480 -0.253849 15 1 0 -1.328100 1.234374 -1.182007 16 1 0 -2.027692 1.225561 0.540032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102092 0.000000 3 C 1.371542 2.145174 0.000000 4 H 2.148658 2.477996 1.098582 0.000000 5 H 2.164052 3.114845 1.100897 1.853299 0.000000 6 C 1.407141 2.156007 2.423480 3.413836 2.759734 7 H 2.155841 2.439963 3.394716 4.282925 3.845586 8 C 2.423771 3.395018 2.837551 3.924248 2.669950 9 H 2.761641 3.847440 2.671578 3.725030 2.086600 10 H 3.413963 4.283012 3.924120 5.001599 3.723543 11 C 3.057133 3.900509 2.918642 3.686069 2.908159 12 H 3.870258 4.823462 3.577679 4.379672 3.228615 13 H 3.325451 3.980259 3.582235 4.346293 3.780841 14 C 2.725267 3.447191 2.153818 2.597061 2.367576 15 H 2.752425 3.129455 2.404771 2.540261 3.018839 16 H 3.388595 4.147589 2.395735 2.595193 2.287115 6 7 8 9 10 6 C 0.000000 7 H 1.102121 0.000000 8 C 1.371542 2.145095 0.000000 9 H 2.165039 3.115543 1.101053 0.000000 10 H 2.148671 2.477850 1.098620 1.852898 0.000000 11 C 2.724901 3.447135 2.155493 2.368814 2.599328 12 H 3.388047 4.146907 2.396635 2.288033 2.596190 13 H 2.750250 3.127605 2.405384 3.019207 2.542241 14 C 3.059281 3.902962 2.921734 2.910830 3.689138 15 H 3.329773 3.985193 3.586760 3.784657 4.350762 16 H 3.871437 4.825035 3.579169 3.229587 4.381130 11 12 13 14 15 11 C 0.000000 12 H 1.100350 0.000000 13 H 1.099773 1.858581 0.000000 14 C 1.369124 2.149211 2.148938 0.000000 15 H 2.148973 3.106615 2.489552 1.099776 0.000000 16 H 2.149110 2.489266 3.106846 1.100358 1.858742 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3628605 3.8227397 2.4375372 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0971290348 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.110701844051 A.U. after 15 cycles Convg = 0.9703D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.59D-01 Max=3.93D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.69D-02 Max=2.59D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.64D-03 Max=3.38D-02 LinEq1: Iter= 3 NonCon= 51 RMS=8.68D-04 Max=7.92D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.32D-04 Max=1.09D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.55D-05 Max=8.29D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.66D-06 Max=2.22D-05 LinEq1: Iter= 7 NonCon= 51 RMS=4.43D-07 Max=3.34D-06 LinEq1: Iter= 8 NonCon= 14 RMS=5.97D-08 Max=4.34D-07 LinEq1: Iter= 9 NonCon= 0 RMS=9.78D-09 Max=7.76D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 59.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000537974 0.002913674 0.000908275 2 1 -0.000322662 -0.000184471 -0.000327138 3 6 0.010443910 0.003733929 0.003679811 4 1 0.000350052 0.000184265 0.000246586 5 1 -0.000612542 -0.000047749 -0.000698475 6 6 -0.000537410 -0.002970290 0.000931718 7 1 -0.000333104 0.000163380 -0.000320835 8 6 0.010376452 -0.003469048 0.003683944 9 1 -0.000541782 0.000098561 -0.000865941 10 1 0.000374187 -0.000157616 0.000220748 11 6 -0.010576697 0.002759467 -0.004217518 12 1 0.000677937 -0.000024292 0.000072041 13 1 0.000520752 -0.000006145 0.000409027 14 6 -0.010420641 -0.003066102 -0.004168807 15 1 0.000539866 0.000022729 0.000417522 16 1 0.000599657 0.000049708 0.000029043 ------------------------------------------------------------------- Cartesian Forces: Max 0.010576697 RMS 0.003435795 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.24941 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219049 0.719202 -0.278981 2 1 0 1.793809 1.234120 -1.065995 3 6 0 0.376346 1.427217 0.525599 4 1 0 0.233020 2.506496 0.381353 5 1 0 0.026670 1.039613 1.494460 6 6 0 1.232666 -0.696788 -0.278961 7 1 0 1.817257 -1.200438 -1.066054 8 6 0 0.403765 -1.421193 0.525294 9 1 0 0.046075 -1.041058 1.494143 10 1 0 0.280781 -2.502840 0.380021 11 6 0 -1.507320 -0.692472 -0.261569 12 1 0 -1.994854 -1.266293 0.540413 13 1 0 -1.292530 -1.257429 -1.180070 14 6 0 -1.520687 0.665931 -0.260237 15 1 0 -1.318037 1.236852 -1.177838 16 1 0 -2.019020 1.228398 0.543158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102216 0.000000 3 C 1.363372 2.140014 0.000000 4 H 2.145394 2.479882 1.098269 0.000000 5 H 2.160909 3.117137 1.100546 1.852926 0.000000 6 C 1.416056 2.159331 2.427344 3.419991 2.759446 7 H 2.159249 2.434671 3.393251 4.283241 3.844511 8 C 2.427517 3.393392 2.848541 3.934033 2.671526 9 H 2.760137 3.845168 2.671991 3.722686 2.080762 10 H 3.419969 4.283116 3.933913 5.009565 3.722301 11 C 3.070215 3.905933 2.942943 3.698045 2.904632 12 H 3.865588 4.815244 3.588565 4.384366 3.211537 13 H 3.320701 3.968163 3.591904 4.351146 3.764280 14 C 2.740318 3.458030 2.189938 2.621986 2.369160 15 H 2.740932 3.113856 2.410160 2.539459 2.998053 16 H 3.379391 4.138486 2.403666 2.594494 2.263949 6 7 8 9 10 6 C 0.000000 7 H 1.102236 0.000000 8 C 1.363329 2.139879 0.000000 9 H 2.161116 3.117226 1.100506 0.000000 10 H 2.145266 2.479545 1.098267 1.852880 0.000000 11 C 2.740045 3.458040 2.191446 2.370037 2.624191 12 H 3.378254 4.137302 2.403663 2.264006 2.594859 13 H 2.739148 3.112398 2.410912 2.998349 2.541700 14 C 3.072184 3.908267 2.945617 2.906270 3.700855 15 H 3.324610 3.972776 3.595896 3.766851 4.355278 16 H 3.867258 4.817243 3.590339 3.212386 4.386096 11 12 13 14 15 11 C 0.000000 12 H 1.100061 0.000000 13 H 1.099524 1.858332 0.000000 14 C 1.358470 2.144612 2.144169 0.000000 15 H 2.144218 3.110660 2.494413 1.099550 0.000000 16 H 2.144567 2.494809 3.110729 1.100067 1.858299 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3437865 3.7826869 2.4179835 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9497802089 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.108370482093 A.U. after 13 cycles Convg = 0.3609D-08 -V/T = 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.90D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.51D-02 Max=2.73D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.70D-03 Max=3.66D-02 LinEq1: Iter= 3 NonCon= 51 RMS=8.89D-04 Max=8.05D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.23D-04 Max=9.28D-04 LinEq1: Iter= 5 NonCon= 51 RMS=1.20D-05 Max=8.22D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.01D-06 Max=1.52D-05 LinEq1: Iter= 7 NonCon= 48 RMS=3.43D-07 Max=2.70D-06 LinEq1: Iter= 8 NonCon= 7 RMS=4.76D-08 Max=3.29D-07 LinEq1: Iter= 9 NonCon= 0 RMS=7.34D-09 Max=5.76D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 57.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000591577 0.003597589 0.001199654 2 1 -0.000429765 -0.000261969 -0.000493670 3 6 0.016271704 0.006093895 0.005846522 4 1 0.000742618 0.000380770 0.000420726 5 1 -0.000872397 -0.000107586 -0.000901907 6 6 -0.000531554 -0.003616520 0.001149017 7 1 -0.000432768 0.000252057 -0.000495392 8 6 0.016280818 -0.005732791 0.005776122 9 1 -0.000875042 0.000112107 -0.000911610 10 1 0.000747315 -0.000365476 0.000431563 11 6 -0.016656899 0.003794540 -0.006602273 12 1 0.000748755 -0.000111462 0.000127819 13 1 0.000718094 -0.000092192 0.000473432 14 6 -0.016578335 -0.004169478 -0.006623019 15 1 0.000732983 0.000096868 0.000478417 16 1 0.000726050 0.000129647 0.000124598 ------------------------------------------------------------------- Cartesian Forces: Max 0.016656899 RMS 0.005355949 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 0.49876 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218476 0.722782 -0.277772 2 1 0 1.789335 1.231309 -1.071944 3 6 0 0.392638 1.433340 0.531224 4 1 0 0.243184 2.511489 0.386790 5 1 0 0.016363 1.037937 1.486516 6 6 0 1.232151 -0.700386 -0.277793 7 1 0 1.812749 -1.197722 -1.072016 8 6 0 0.420076 -1.426963 0.530859 9 1 0 0.035723 -1.039400 1.486114 10 1 0 0.291018 -2.507627 0.385564 11 6 0 -1.523955 -0.688539 -0.268135 12 1 0 -1.988118 -1.268615 0.542817 13 1 0 -1.284550 -1.259552 -1.176503 14 6 0 -1.537259 0.661637 -0.266818 15 1 0 -1.309939 1.239068 -1.174255 16 1 0 -2.012452 1.230829 0.545477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102357 0.000000 3 C 1.356972 2.135820 0.000000 4 H 2.142968 2.481401 1.098000 0.000000 5 H 2.158033 3.118741 1.100232 1.852621 0.000000 6 C 1.423233 2.161614 2.431476 3.425766 2.759111 7 H 2.161555 2.429143 3.392577 4.283678 3.843339 8 C 2.431610 3.392677 2.860434 3.945054 2.674321 9 H 2.759616 3.843818 2.674630 3.722952 2.077427 10 H 3.425746 4.283565 3.944967 5.019345 3.722708 11 C 3.084291 3.912776 2.968952 3.713743 2.903808 12 H 3.862805 4.808973 3.601207 4.392293 3.198233 13 H 3.317002 3.957788 3.602910 4.358739 3.750000 14 C 2.756435 3.469724 2.226410 2.649365 2.372662 15 H 2.731870 3.100972 2.417679 2.543248 2.979805 16 H 3.372647 4.131542 2.413644 2.598685 2.244740 6 7 8 9 10 6 C 0.000000 7 H 1.102373 0.000000 8 C 1.356944 2.135719 0.000000 9 H 2.158179 3.118800 1.100202 0.000000 10 H 2.142871 2.481140 1.097999 1.852586 0.000000 11 C 2.756149 3.469738 2.227761 2.373413 2.651515 12 H 3.371411 4.130290 2.413424 2.244611 2.598911 13 H 2.730225 3.099677 2.418442 2.980120 2.545615 14 C 3.086237 3.915113 2.971481 2.905266 3.716508 15 H 3.320745 3.962269 3.606673 3.752304 4.362777 16 H 3.864559 4.811061 3.602952 3.199025 4.394042 11 12 13 14 15 11 C 0.000000 12 H 1.099808 0.000000 13 H 1.099320 1.857727 0.000000 14 C 1.350242 2.141180 2.140644 0.000000 15 H 2.140684 3.113958 2.498750 1.099338 0.000000 16 H 2.141160 2.499563 3.114010 1.099823 1.857706 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3220213 3.7390972 2.3965746 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7677038394 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.105384021295 A.U. after 12 cycles Convg = 0.7728D-08 -V/T = 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.48D-01 Max=3.85D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.31D-02 Max=2.82D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.63D-03 Max=3.85D-02 LinEq1: Iter= 3 NonCon= 51 RMS=8.60D-04 Max=7.68D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.12D-04 Max=7.70D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.64D-06 Max=5.56D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.45D-06 Max=9.25D-06 LinEq1: Iter= 7 NonCon= 37 RMS=2.45D-07 Max=1.95D-06 LinEq1: Iter= 8 NonCon= 3 RMS=3.60D-08 Max=2.40D-07 LinEq1: Iter= 9 NonCon= 0 RMS=5.07D-09 Max=3.68D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 55.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000182441 0.003354017 0.000985701 2 1 -0.000405041 -0.000288545 -0.000532660 3 6 0.018298213 0.007323330 0.007011349 4 1 0.001158037 0.000540162 0.000611869 5 1 -0.000795317 -0.000019580 -0.000881789 6 6 -0.000133868 -0.003364765 0.000944113 7 1 -0.000409127 0.000280016 -0.000533753 8 6 0.018331034 -0.006929670 0.006946508 9 1 -0.000796069 0.000018654 -0.000888477 10 1 0.001166715 -0.000517005 0.000620626 11 6 -0.019269605 0.003186903 -0.007611510 12 1 0.000535040 -0.000129887 0.000063520 13 1 0.000597384 -0.000098939 0.000417524 14 6 -0.019226412 -0.003597773 -0.007629735 15 1 0.000608736 0.000104090 0.000419991 16 1 0.000522721 0.000138992 0.000056724 ------------------------------------------------------------------- Cartesian Forces: Max 0.019269605 RMS 0.006096858 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 0.74810 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218381 0.725644 -0.276924 2 1 0 1.785670 1.228494 -1.077468 3 6 0 0.408725 1.439820 0.537251 4 1 0 0.256943 2.517550 0.393770 5 1 0 0.008409 1.037657 1.479524 6 6 0 1.232096 -0.703255 -0.276978 7 1 0 1.809041 -1.194983 -1.077548 8 6 0 0.436197 -1.433099 0.536833 9 1 0 0.027756 -1.039148 1.479062 10 1 0 0.304875 -2.513416 0.392623 11 6 0 -1.540936 -0.685737 -0.274803 12 1 0 -1.984546 -1.270609 0.543841 13 1 0 -1.279149 -1.261321 -1.173823 14 6 0 -1.554205 0.658476 -0.273502 15 1 0 -1.304450 1.240891 -1.171563 16 1 0 -2.008996 1.232873 0.546437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102518 0.000000 3 C 1.352209 2.132593 0.000000 4 H 2.141289 2.482582 1.097783 0.000000 5 H 2.155572 3.119821 1.099939 1.852218 0.000000 6 C 1.428966 2.163073 2.435915 3.431387 2.759255 7 H 2.163028 2.423590 3.392735 4.284471 3.842601 8 C 2.436019 3.392805 2.873050 3.957301 2.678863 9 H 2.759631 3.842955 2.679072 3.725652 2.076896 10 H 3.431370 4.284369 3.957243 5.031194 3.725502 11 C 3.099328 3.921079 2.996432 3.733685 2.906582 12 H 3.862307 4.805069 3.615828 4.404195 3.189900 13 H 3.315134 3.949883 3.615640 4.369987 3.739432 14 C 2.773401 3.482247 2.262943 2.679862 2.378789 15 H 2.725901 3.091577 2.427878 2.553052 2.965327 16 H 3.369149 4.127539 2.426580 2.609249 2.231296 6 7 8 9 10 6 C 0.000000 7 H 1.102531 0.000000 8 C 1.352190 2.132517 0.000000 9 H 2.155675 3.119858 1.099916 0.000000 10 H 2.141212 2.482375 1.097782 1.852190 0.000000 11 C 2.773089 3.482252 2.264147 2.379441 2.681956 12 H 3.367851 4.126248 2.426201 2.231047 2.609384 13 H 2.724357 3.090402 2.428634 2.965663 2.555509 14 C 3.101258 3.923420 2.998838 2.907922 3.736415 15 H 3.318743 3.954258 3.619212 3.741546 4.373949 16 H 3.864102 4.807205 3.617523 3.190647 4.405943 11 12 13 14 15 11 C 0.000000 12 H 1.099565 0.000000 13 H 1.099121 1.856890 0.000000 14 C 1.344279 2.138834 2.138190 0.000000 15 H 2.138223 3.116532 2.502341 1.099135 0.000000 16 H 2.138826 2.503602 3.116564 1.099575 1.856872 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2978161 3.6923205 2.3734529 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5498665758 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.102230765873 A.U. after 12 cycles Convg = 0.3918D-08 -V/T = 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.43D-01 Max=3.80D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.14D-02 Max=2.88D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.49D-03 Max=3.86D-02 LinEq1: Iter= 3 NonCon= 51 RMS=8.12D-04 Max=7.12D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.01D-04 Max=6.27D-04 LinEq1: Iter= 5 NonCon= 51 RMS=8.63D-06 Max=4.60D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.06D-06 Max=5.23D-06 LinEq1: Iter= 7 NonCon= 27 RMS=1.66D-07 Max=1.26D-06 LinEq1: Iter= 8 NonCon= 3 RMS=2.63D-08 Max=1.84D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.62D-09 Max=2.34D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000260369 0.002662317 0.000675062 2 1 -0.000318245 -0.000280911 -0.000486632 3 6 0.018052778 0.007566226 0.007267324 4 1 0.001515291 0.000640650 0.000759213 5 1 -0.000571182 0.000107791 -0.000740166 6 6 0.000293239 -0.002662716 0.000640335 7 1 -0.000322692 0.000274237 -0.000487548 8 6 0.018100265 -0.007184812 0.007211392 9 1 -0.000570249 -0.000108557 -0.000744859 10 1 0.001525405 -0.000610759 0.000765698 11 6 -0.019526178 0.002168707 -0.007669159 12 1 0.000197120 -0.000119146 -0.000047433 13 1 0.000336609 -0.000082955 0.000297020 14 6 -0.019505764 -0.002576177 -0.007687172 15 1 0.000344787 0.000084260 0.000298943 16 1 0.000188447 0.000121845 -0.000052019 ------------------------------------------------------------------- Cartesian Forces: Max 0.019526178 RMS 0.006094935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 0.99745 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218674 0.727885 -0.276341 2 1 0 1.782910 1.225731 -1.082401 3 6 0 0.424542 1.446454 0.543486 4 1 0 0.274519 2.524570 0.402299 5 1 0 0.002873 1.038835 1.473709 6 6 0 1.232416 -0.705495 -0.276424 7 1 0 1.806234 -1.192278 -1.082490 8 6 0 0.452059 -1.439402 0.543022 9 1 0 0.022230 -1.040340 1.473200 10 1 0 0.322560 -2.520093 0.401211 11 6 0 -1.558101 -0.683833 -0.281496 12 1 0 -1.984383 -1.272296 0.543446 13 1 0 -1.276604 -1.262757 -1.172156 14 6 0 -1.571350 0.656217 -0.280209 15 1 0 -1.301841 1.242334 -1.169886 16 1 0 -2.008919 1.234547 0.545998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102699 0.000000 3 C 1.348742 2.130115 0.000000 4 H 2.140107 2.483255 1.097622 0.000000 5 H 2.153494 3.120442 1.099669 1.851788 0.000000 6 C 1.433446 2.163856 2.440450 3.436793 2.759969 7 H 2.163823 2.418122 3.393491 4.285523 3.842412 8 C 2.440530 3.393538 2.885987 3.970440 2.685070 9 H 2.760253 3.842677 2.685213 3.730826 2.079265 10 H 3.436780 4.285432 3.970408 5.044892 3.730740 11 C 3.115037 3.930679 3.024829 3.757648 2.912896 12 H 3.864240 4.803750 3.632426 4.420266 3.186832 13 H 3.315351 3.944776 3.630034 4.385058 3.732959 14 C 2.790947 3.495556 2.299246 2.713631 2.387634 15 H 2.723247 3.086035 2.440841 2.569203 2.955043 16 H 3.369022 4.126709 2.442671 2.626576 2.224018 6 7 8 9 10 6 C 0.000000 7 H 1.102709 0.000000 8 C 1.348729 2.130058 0.000000 9 H 2.153569 3.120466 1.099652 0.000000 10 H 2.140046 2.483092 1.097622 1.851764 0.000000 11 C 2.790606 3.495548 2.300317 2.388200 2.715663 12 H 3.367677 4.125390 2.442166 2.223677 2.626636 13 H 2.721775 3.084947 2.441581 2.955393 2.571713 14 C 3.116950 3.933022 3.027129 2.914146 3.760342 15 H 3.318851 3.949064 3.633446 3.734926 4.388950 16 H 3.866057 4.805918 3.634065 3.187536 4.422000 11 12 13 14 15 11 C 0.000000 12 H 1.099334 0.000000 13 H 1.098940 1.855892 0.000000 14 C 1.340116 2.137327 2.136564 0.000000 15 H 2.136593 3.118451 2.505219 1.098952 0.000000 16 H 2.137327 2.506964 3.118472 1.099340 1.855877 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2721661 3.6431621 2.3490874 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.3019729415 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.991857342251E-01 A.U. after 11 cycles Convg = 0.7362D-08 -V/T = 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.39D-01 Max=3.76D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.99D-02 Max=2.93D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.34D-03 Max=3.78D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.59D-04 Max=6.56D-03 LinEq1: Iter= 4 NonCon= 51 RMS=9.16D-05 Max=4.91D-04 LinEq1: Iter= 5 NonCon= 51 RMS=7.93D-06 Max=4.33D-05 LinEq1: Iter= 6 NonCon= 51 RMS=9.17D-07 Max=4.21D-06 LinEq1: Iter= 7 NonCon= 21 RMS=1.13D-07 Max=7.04D-07 LinEq1: Iter= 8 NonCon= 2 RMS=1.83D-08 Max=1.34D-07 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=1.68D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 53.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000576205 0.001941475 0.000435600 2 1 -0.000211266 -0.000253519 -0.000398371 3 6 0.016651309 0.007135412 0.006883367 4 1 0.001763472 0.000673312 0.000845622 5 1 -0.000330862 0.000224078 -0.000562204 6 6 0.000594768 -0.001934161 0.000407107 7 1 -0.000215758 0.000248991 -0.000399201 8 6 0.016705501 -0.006788186 0.006837466 9 1 -0.000328144 -0.000222926 -0.000565816 10 1 0.001773598 -0.000638600 0.000850083 11 6 -0.018417889 0.001308247 -0.007174771 12 1 -0.000134347 -0.000099202 -0.000150819 13 1 0.000058414 -0.000060781 0.000166998 14 6 -0.018408730 -0.001687517 -0.007189405 15 1 0.000064369 0.000057800 0.000168432 16 1 -0.000140640 0.000095578 -0.000154090 ------------------------------------------------------------------- Cartesian Forces: Max 0.018417889 RMS 0.005686347 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 1.24680 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219269 0.729619 -0.275927 2 1 0 1.781129 1.223069 -1.086603 3 6 0 0.440053 1.453058 0.549751 4 1 0 0.295797 2.532328 0.412226 5 1 0 -0.000477 1.041393 1.469092 6 6 0 1.233027 -0.707220 -0.276036 7 1 0 1.804403 -1.189655 -1.086701 8 6 0 0.467624 -1.445684 0.549247 9 1 0 0.018911 -1.042888 1.468545 10 1 0 0.343952 -2.527437 0.411180 11 6 0 -1.575316 -0.682574 -0.288139 12 1 0 -1.987547 -1.273705 0.541739 13 1 0 -1.276905 -1.263897 -1.171506 14 6 0 -1.588553 0.654605 -0.286864 15 1 0 -1.302090 1.243432 -1.169227 16 1 0 -2.012150 1.235880 0.544256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102895 0.000000 3 C 1.346212 2.128153 0.000000 4 H 2.139186 2.483316 1.097518 0.000000 5 H 2.151761 3.120690 1.099420 1.851386 0.000000 6 C 1.436904 2.164128 2.444899 3.441914 2.761277 7 H 2.164104 2.412836 3.394607 4.286704 3.842818 8 C 2.444959 3.394635 2.898873 3.984077 2.692728 9 H 2.761489 3.843014 2.692822 3.738267 2.084372 10 H 3.441904 4.286622 3.984065 5.059993 3.738229 11 C 3.131157 3.941415 3.053637 3.785125 2.922335 12 H 3.868533 4.805028 3.650827 4.440305 3.188747 13 H 3.317688 3.942561 3.645890 4.403740 3.730468 14 C 2.808845 3.509629 2.335100 2.750516 2.398952 15 H 2.723828 3.084393 2.456397 2.591425 2.948854 16 H 3.372102 4.129024 2.461808 2.650439 2.222606 6 7 8 9 10 6 C 0.000000 7 H 1.102902 0.000000 8 C 1.346203 2.128111 0.000000 9 H 2.151816 3.120706 1.099407 0.000000 10 H 2.139137 2.483189 1.097518 1.851365 0.000000 11 C 2.808477 3.509606 2.336055 2.399442 2.752482 12 H 3.370720 4.127683 2.461198 2.222188 2.650429 13 H 2.722410 3.083370 2.457116 2.949212 2.593956 14 C 3.133049 3.943753 3.055840 2.923505 3.787774 15 H 3.321092 3.946774 3.649162 3.732311 4.407561 16 H 3.870360 4.807216 3.652409 3.189406 4.442013 11 12 13 14 15 11 C 0.000000 12 H 1.099120 0.000000 13 H 1.098782 1.854808 0.000000 14 C 1.337246 2.136389 2.135502 0.000000 15 H 2.135526 3.119813 2.507457 1.098792 0.000000 16 H 2.136393 2.509707 3.119825 1.099125 1.854795 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2460792 3.5924561 2.3239475 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0315305899 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.963839723397E-01 A.U. after 11 cycles Convg = 0.5046D-08 -V/T = 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.37D-01 Max=3.74D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.88D-02 Max=2.96D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.18D-03 Max=3.64D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.08D-04 Max=6.04D-03 LinEq1: Iter= 4 NonCon= 51 RMS=8.38D-05 Max=4.33D-04 LinEq1: Iter= 5 NonCon= 51 RMS=7.37D-06 Max=4.07D-05 LinEq1: Iter= 6 NonCon= 51 RMS=8.50D-07 Max=4.06D-06 LinEq1: Iter= 7 NonCon= 17 RMS=1.01D-07 Max=4.57D-07 LinEq1: Iter= 8 NonCon= 2 RMS=1.30D-08 Max=7.73D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.91D-09 Max=1.25D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 52.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000756174 0.001351423 0.000293199 2 1 -0.000107324 -0.000217498 -0.000297905 3 6 0.014778961 0.006342576 0.006146507 4 1 0.001882644 0.000644321 0.000869116 5 1 -0.000141402 0.000304633 -0.000401261 6 6 0.000764352 -0.001339082 0.000270071 7 1 -0.000111657 0.000215081 -0.000298748 8 6 0.014833934 -0.006037880 0.006110611 9 1 -0.000137346 -0.000301788 -0.000404119 10 1 0.001891743 -0.000607278 0.000871970 11 6 -0.016650312 0.000736855 -0.006409356 12 1 -0.000389627 -0.000078318 -0.000221754 13 1 -0.000168254 -0.000041244 0.000057264 14 6 -0.016643988 -0.001076517 -0.006419858 15 1 -0.000163761 0.000034807 0.000058329 16 1 -0.000394136 0.000069910 -0.000224066 ------------------------------------------------------------------- Cartesian Forces: Max 0.016650312 RMS 0.005091251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 1.49618 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220108 0.730954 -0.275605 2 1 0 1.780387 1.220543 -1.089988 3 6 0 0.455256 1.459494 0.555915 4 1 0 0.320355 2.540530 0.423284 5 1 0 -0.002079 1.045141 1.465517 6 6 0 1.233873 -0.708541 -0.275737 7 1 0 1.803607 -1.187146 -1.090096 8 6 0 0.482885 -1.451807 0.555377 9 1 0 0.017359 -1.046606 1.464935 10 1 0 0.368624 -2.535161 0.422267 11 6 0 -1.592505 -0.681745 -0.294676 12 1 0 -1.993704 -1.274866 0.538929 13 1 0 -1.279803 -1.264793 -1.171775 14 6 0 -1.605731 0.653427 -0.293410 15 1 0 -1.304942 1.244240 -1.169487 16 1 0 -2.018360 1.236909 0.541419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103100 0.000000 3 C 1.344319 2.126515 0.000000 4 H 2.138356 2.482751 1.097465 0.000000 5 H 2.150340 3.120666 1.099190 1.851054 0.000000 6 C 1.439561 2.164035 2.449135 3.446680 2.763140 7 H 2.164018 2.407800 3.395895 4.287881 3.843796 8 C 2.449179 3.395908 2.911432 3.997827 2.701536 9 H 2.763296 3.843938 2.701593 3.747584 2.091837 10 H 3.446674 4.287808 3.997829 5.075921 3.747580 11 C 3.147519 3.953179 3.082488 3.815437 2.934258 12 H 3.874966 4.808762 3.670751 4.463797 3.194928 13 H 3.322000 3.943139 3.662933 4.425517 3.731445 14 C 2.826958 3.524479 2.370393 2.790092 2.412252 15 H 2.727336 3.086444 2.474195 2.618946 2.946241 16 H 3.378046 4.134276 2.483652 2.680106 2.226234 6 7 8 9 10 6 C 0.000000 7 H 1.103105 0.000000 8 C 1.344313 2.126484 0.000000 9 H 2.150379 3.120675 1.099180 0.000000 10 H 2.138319 2.482653 1.097465 1.851038 0.000000 11 C 2.826568 3.524444 2.371251 2.412679 2.791986 12 H 3.376633 4.132915 2.482956 2.225750 2.680028 13 H 2.725961 3.085469 2.474893 2.946604 2.621473 14 C 3.149383 3.955502 3.084601 2.935355 3.818032 15 H 3.325315 3.947279 3.666081 3.733180 4.429264 16 H 3.876794 4.810958 3.672277 3.195540 4.465468 11 12 13 14 15 11 C 0.000000 12 H 1.098931 0.000000 13 H 1.098649 1.853716 0.000000 14 C 1.335238 2.135796 2.134788 0.000000 15 H 2.134808 3.120733 2.509160 1.098656 0.000000 16 H 2.135800 2.511897 3.120739 1.098933 1.853704 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2203788 3.5408873 2.2984085 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7458321984 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.938803936152E-01 A.U. after 11 cycles Convg = 0.3771D-08 -V/T = 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.35D-01 Max=3.72D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.78D-02 Max=2.98D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.03D-03 Max=3.47D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.63D-04 Max=5.58D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.74D-05 Max=4.14D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.90D-06 Max=3.86D-05 LinEq1: Iter= 6 NonCon= 51 RMS=7.98D-07 Max=3.89D-06 LinEq1: Iter= 7 NonCon= 13 RMS=9.31D-08 Max=4.38D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-08 Max=6.20D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.51D-09 Max=6.41D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000848704 0.000916615 0.000221400 2 1 -0.000017516 -0.000180317 -0.000203793 3 6 0.012813132 0.005422220 0.005281121 4 1 0.001879208 0.000569522 0.000839154 5 1 -0.000019156 0.000344896 -0.000280420 6 6 0.000850251 -0.000901141 0.000202907 7 1 -0.000021587 0.000179760 -0.000204689 8 6 0.012865062 -0.005160742 0.005254157 9 1 -0.000014291 -0.000341172 -0.000282661 10 1 0.001886669 -0.000532592 0.000840820 11 6 -0.014668769 0.000400347 -0.005553513 12 1 -0.000550144 -0.000059418 -0.000256093 13 1 -0.000320400 -0.000026715 -0.000020689 14 6 -0.014661183 -0.000697427 -0.005560150 15 1 -0.000316782 0.000018082 -0.000019858 16 1 -0.000553200 0.000048082 -0.000257691 ------------------------------------------------------------------- Cartesian Forces: Max 0.014668769 RMS 0.004443004 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.74559 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.221177 0.731984 -0.275321 2 1 0 1.780722 1.218167 -1.092526 3 6 0 0.470171 1.465676 0.561901 4 1 0 0.347554 2.548865 0.435145 5 1 0 -0.002429 1.049829 1.462723 6 6 0 1.234943 -0.709551 -0.275473 7 1 0 1.803885 -1.184766 -1.092648 8 6 0 0.497862 -1.457686 0.561334 9 1 0 0.017077 -1.051249 1.462110 10 1 0 0.395933 -2.542967 0.434146 11 6 0 -1.609656 -0.681192 -0.301071 12 1 0 -2.002408 -1.275807 0.535272 13 1 0 -1.284919 -1.265497 -1.172806 14 6 0 -1.622867 0.652527 -0.299811 15 1 0 -1.310014 1.244816 -1.170510 16 1 0 -2.027102 1.237671 0.537740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103308 0.000000 3 C 1.342853 2.125073 0.000000 4 H 2.137530 2.481634 1.097452 0.000000 5 H 2.149193 3.120459 1.098981 1.850814 0.000000 6 C 1.441601 2.163689 2.453096 3.451045 2.765471 7 H 2.163678 2.403045 3.397229 4.288945 3.845270 8 C 2.453127 3.397231 2.923493 4.011354 2.711166 9 H 2.765582 3.845369 2.711196 3.758284 2.101169 10 H 3.451040 4.288881 4.011365 5.092062 3.758304 11 C 3.164071 3.965934 3.111180 3.847850 2.947979 12 H 3.883270 4.814739 3.691894 4.490040 3.204475 13 H 3.328052 3.946288 3.680877 4.449700 3.735174 14 C 2.845259 3.540165 2.405112 2.831752 2.426972 15 H 2.733366 3.091835 2.493809 2.650698 2.946475 16 H 3.386459 4.142183 2.507777 2.714544 2.233871 6 7 8 9 10 6 C 0.000000 7 H 1.103313 0.000000 8 C 1.342848 2.125050 0.000000 9 H 2.149221 3.120464 1.098974 0.000000 10 H 2.137501 2.481559 1.097453 1.850802 0.000000 11 C 2.844855 3.540118 2.405892 2.427347 2.833574 12 H 3.385025 4.140806 2.507012 2.233333 2.714399 13 H 2.732030 3.090898 2.494491 2.946843 2.653204 14 C 3.165900 3.968231 3.113207 2.949006 3.850380 15 H 3.331283 3.950354 3.683913 3.736814 4.453367 16 H 3.885090 4.816931 3.693365 3.205040 4.491665 11 12 13 14 15 11 C 0.000000 12 H 1.098768 0.000000 13 H 1.098539 1.852681 0.000000 14 C 1.333784 2.135388 2.134278 0.000000 15 H 2.134295 3.121320 2.510440 1.098545 0.000000 16 H 2.135392 2.513600 3.121322 1.098769 1.852670 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1956453 3.4889028 2.2727121 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.4507497767 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.916867961067E-01 A.U. after 11 cycles Convg = 0.3959D-08 -V/T = 1.0043 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.33D-01 Max=3.70D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.71D-02 Max=3.00D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.90D-03 Max=3.29D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.22D-04 Max=5.18D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.19D-05 Max=3.98D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.51D-06 Max=3.68D-05 LinEq1: Iter= 6 NonCon= 51 RMS=7.57D-07 Max=3.73D-06 LinEq1: Iter= 7 NonCon= 13 RMS=8.73D-08 Max=4.05D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.01D-08 Max=5.31D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.25D-09 Max=4.85D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000904480 0.000614041 0.000191738 2 1 0.000053771 -0.000146314 -0.000125312 3 6 0.010941975 0.004514263 0.004423503 4 1 0.001776499 0.000468629 0.000770618 5 1 0.000047525 0.000351232 -0.000200612 6 6 0.000902218 -0.000596446 0.000177228 7 1 0.000050014 0.000147247 -0.000126245 8 6 0.010988670 -0.004292957 0.004403858 9 1 0.000052729 -0.000347345 -0.000202296 10 1 0.001782084 -0.000433816 0.000771455 11 6 -0.012724586 0.000212907 -0.004711652 12 1 -0.000627753 -0.000043339 -0.000260903 13 1 -0.000403202 -0.000016709 -0.000067493 14 6 -0.012714746 -0.000469117 -0.004715144 15 1 -0.000400073 0.000007044 -0.000066780 16 1 -0.000629605 0.000030679 -0.000261963 ------------------------------------------------------------------- Cartesian Forces: Max 0.012724586 RMS 0.003814879 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 1.99502 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.222511 0.732785 -0.275033 2 1 0 1.782157 1.215942 -1.094243 3 6 0 0.484834 1.471555 0.567667 4 1 0 0.376637 2.557041 0.447461 5 1 0 -0.001942 1.055195 1.460436 6 6 0 1.236273 -0.710325 -0.275203 7 1 0 1.805257 -1.182515 -1.094380 8 6 0 0.512587 -1.463269 0.567077 9 1 0 0.017644 -1.056563 1.459798 10 1 0 0.425117 -2.550578 0.446471 11 6 0 -1.626810 -0.680814 -0.307305 12 1 0 -2.013230 -1.276553 0.531004 13 1 0 -1.291861 -1.266055 -1.174423 14 6 0 -1.640002 0.651804 -0.306049 15 1 0 -1.316909 1.245215 -1.172118 16 1 0 -2.037949 1.238199 0.533457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103517 0.000000 3 C 1.341676 2.123754 0.000000 4 H 2.136682 2.480097 1.097468 0.000000 5 H 2.148275 3.120134 1.098791 1.850670 0.000000 6 C 1.443175 2.163174 2.456764 3.454981 2.768155 7 H 2.163168 2.398568 3.398530 4.289814 3.847129 8 C 2.456785 3.398524 2.934956 4.024386 2.721304 9 H 2.768232 3.847196 2.721313 3.769859 2.111850 10 H 3.454978 4.289759 4.024401 5.107849 3.769894 11 C 3.180869 3.979699 3.139635 3.881645 2.962909 12 H 3.893219 4.822750 3.713996 4.518283 3.216547 13 H 3.335616 3.951750 3.699464 4.475540 3.740933 14 C 2.863826 3.556778 2.439323 2.874810 2.442628 15 H 2.741533 3.100182 2.514828 2.685520 2.948828 16 H 3.397013 4.152482 2.533783 2.752628 2.244572 6 7 8 9 10 6 C 0.000000 7 H 1.103521 0.000000 8 C 1.341671 2.123737 0.000000 9 H 2.148294 3.120137 1.098786 0.000000 10 H 2.136661 2.480042 1.097468 1.850661 0.000000 11 C 2.863415 3.556722 2.440041 2.442963 2.876560 12 H 3.395564 4.151092 2.532966 2.243992 2.752420 13 H 2.740236 3.099279 2.515502 2.949206 2.687993 14 C 3.182656 3.981959 3.141579 2.963870 3.884102 15 H 3.338762 3.955735 3.702397 3.742485 4.479121 16 H 3.895023 4.824929 3.715413 3.217064 4.519855 11 12 13 14 15 11 C 0.000000 12 H 1.098631 0.000000 13 H 1.098450 1.851747 0.000000 14 C 1.332683 2.135069 2.133884 0.000000 15 H 2.133899 3.121667 2.511397 1.098454 0.000000 16 H 2.135070 2.514875 3.121665 1.098631 1.851737 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1722577 3.4367085 2.2469738 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.1503450071 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.897924205967E-01 A.U. after 11 cycles Convg = 0.3205D-08 -V/T = 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.32D-01 Max=3.70D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.64D-02 Max=3.01D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.77D-03 Max=3.11D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.87D-04 Max=4.83D-03 LinEq1: Iter= 4 NonCon= 51 RMS=6.72D-05 Max=3.83D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.17D-06 Max=3.54D-05 LinEq1: Iter= 6 NonCon= 51 RMS=7.22D-07 Max=3.56D-06 LinEq1: Iter= 7 NonCon= 9 RMS=8.26D-08 Max=3.82D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.45D-09 Max=4.56D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000958388 0.000410812 0.000186911 2 1 0.000105803 -0.000117349 -0.000065345 3 6 0.009244792 0.003684033 0.003638204 4 1 0.001605052 0.000360164 0.000678709 5 1 0.000079030 0.000333644 -0.000151699 6 6 0.000954195 -0.000391460 0.000175750 7 1 0.000102387 0.000119362 -0.000066273 8 6 0.009285152 -0.003498438 0.003624191 9 1 0.000084201 -0.000329991 -0.000152880 10 1 0.001608805 -0.000328844 0.000678997 11 6 -0.010941046 0.000109744 -0.003936416 12 1 -0.000645791 -0.000030352 -0.000246631 13 1 -0.000433824 -0.000009990 -0.000089649 14 6 -0.010929494 -0.000328986 -0.003937601 15 1 -0.000430982 0.000000151 -0.000088979 16 1 -0.000646668 0.000017500 -0.000247287 ------------------------------------------------------------------- Cartesian Forces: Max 0.010941046 RMS 0.003241562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.24446 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.224193 0.733414 -0.274703 2 1 0 1.784691 1.213857 -1.095202 3 6 0 0.499278 1.477098 0.573189 4 1 0 0.406802 2.564810 0.459891 5 1 0 -0.000883 1.060995 1.458439 6 6 0 1.237947 -0.710920 -0.274890 7 1 0 1.807727 -1.180381 -1.095358 8 6 0 0.527093 -1.468523 0.572579 9 1 0 0.018794 -1.062307 1.457780 10 1 0 0.455371 -2.557761 0.458903 11 6 0 -1.644048 -0.680550 -0.313368 12 1 0 -2.025835 -1.277131 0.526318 13 1 0 -1.300296 -1.266506 -1.176459 14 6 0 -1.657218 0.651195 -0.312112 15 1 0 -1.325292 1.245479 -1.174142 16 1 0 -2.050565 1.238526 0.528759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103723 0.000000 3 C 1.340705 2.122526 0.000000 4 H 2.135829 2.478299 1.097500 0.000000 5 H 2.147533 3.119732 1.098621 1.850611 0.000000 6 C 1.444399 2.162547 2.460141 3.458484 2.771067 7 H 2.162544 2.394349 3.399747 4.290436 3.849248 8 C 2.460154 3.399737 2.945752 4.036699 2.731660 9 H 2.771118 3.849290 2.731656 3.781840 2.123394 10 H 3.458481 4.290389 4.036716 5.122801 3.781882 11 C 3.198061 3.994534 3.167850 3.916156 2.978636 12 H 3.904691 4.832646 3.736867 4.547818 3.230498 13 H 3.344531 3.959287 3.718481 4.502311 3.748122 14 C 2.882826 3.574431 2.473125 2.918576 2.458908 15 H 2.751559 3.111146 2.536902 2.722287 2.952723 16 H 3.409505 4.164979 2.561365 2.793282 2.257658 6 7 8 9 10 6 C 0.000000 7 H 1.103726 0.000000 8 C 1.340701 2.122513 0.000000 9 H 2.147546 3.119733 1.098617 0.000000 10 H 2.135813 2.478259 1.097500 1.850604 0.000000 11 C 2.882413 3.574366 2.473794 2.459217 2.920255 12 H 3.408050 4.163580 2.560510 2.257052 2.793017 13 H 2.750306 3.110274 2.537576 2.953119 2.724723 14 C 3.199801 3.996747 3.169715 2.979534 3.918532 15 H 3.347589 3.963183 3.721313 3.749595 4.505800 16 H 3.906469 4.834799 3.738228 3.230969 4.549328 11 12 13 14 15 11 C 0.000000 12 H 1.098518 0.000000 13 H 1.098379 1.850937 0.000000 14 C 1.331811 2.134780 2.133557 0.000000 15 H 2.133571 3.121840 2.512111 1.098382 0.000000 16 H 2.134780 2.515780 3.121835 1.098518 1.850929 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1504724 3.3843159 2.2212134 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8470317082 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.881748735271E-01 A.U. after 11 cycles Convg = 0.2870D-08 -V/T = 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.31D-01 Max=3.69D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.59D-02 Max=3.01D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.65D-03 Max=2.94D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.56D-04 Max=4.55D-03 LinEq1: Iter= 4 NonCon= 51 RMS=6.32D-05 Max=3.71D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.87D-06 Max=3.42D-05 LinEq1: Iter= 6 NonCon= 51 RMS=6.91D-07 Max=3.40D-06 LinEq1: Iter= 7 NonCon= 11 RMS=7.87D-08 Max=3.60D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.05D-09 Max=4.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001027894 0.000276877 0.000197887 2 1 0.000140128 -0.000093559 -0.000022908 3 6 0.007743631 0.002952246 0.002946358 4 1 0.001395031 0.000258334 0.000576106 5 1 0.000092888 0.000301414 -0.000121489 6 6 0.001022914 -0.000255779 0.000189449 7 1 0.000137075 0.000096266 -0.000023788 8 6 0.007777243 -0.002797693 0.002936489 9 1 0.000097750 -0.000298105 -0.000122242 10 1 0.001397190 -0.000231257 0.000576056 11 6 -0.009365598 0.000051927 -0.003248875 12 1 -0.000626975 -0.000020491 -0.000222470 13 1 -0.000430685 -0.000005473 -0.000094945 14 6 -0.009353320 -0.000238836 -0.003248513 15 1 -0.000428060 -0.000004001 -0.000094289 16 1 -0.000627105 0.000008130 -0.000222826 ------------------------------------------------------------------- Cartesian Forces: Max 0.009365598 RMS 0.002735656 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.49391 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226350 0.733917 -0.274290 2 1 0 1.788317 1.211903 -1.095490 3 6 0 0.513517 1.482267 0.578438 4 1 0 0.437256 2.571976 0.472100 5 1 0 0.000645 1.067003 1.456592 6 6 0 1.240095 -0.711379 -0.274492 7 1 0 1.811286 -1.178356 -1.095665 8 6 0 0.541391 -1.473408 0.577811 9 1 0 0.020421 -1.068257 1.455918 10 1 0 0.485902 -2.564336 0.471108 11 6 0 -1.661477 -0.680365 -0.319249 12 1 0 -2.040009 -1.277567 0.521351 13 1 0 -1.309983 -1.266875 -1.178767 14 6 0 -1.674619 0.650663 -0.317991 15 1 0 -1.334923 1.245639 -1.176436 16 1 0 -2.064736 1.238682 0.523785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103923 0.000000 3 C 1.339890 2.121379 0.000000 4 H 2.135001 2.476389 1.097537 0.000000 5 H 2.146917 3.119277 1.098470 1.850620 0.000000 6 C 1.445362 2.161851 2.463228 3.461556 2.774082 7 H 2.161849 2.390369 3.400844 4.290784 3.851503 8 C 2.463236 3.400832 2.955807 4.048104 2.741961 9 H 2.774115 3.851528 2.741949 3.793803 2.135352 10 H 3.461554 4.290746 4.048121 5.136542 3.793847 11 C 3.215861 4.010525 3.195844 3.950776 2.994922 12 H 3.917680 4.844349 3.760378 4.578018 3.245914 13 H 3.354733 3.968721 3.737741 4.529347 3.756308 14 C 2.902493 3.593247 2.506610 2.962381 2.475681 15 H 2.763304 3.124471 2.559748 2.759974 2.957785 16 H 3.423881 4.179568 2.590311 2.835543 2.272752 6 7 8 9 10 6 C 0.000000 7 H 1.103925 0.000000 8 C 1.339887 2.121370 0.000000 9 H 2.146924 3.119277 1.098467 0.000000 10 H 2.134989 2.476360 1.097537 1.850615 0.000000 11 C 2.902083 3.593174 2.507242 2.475976 2.963992 12 H 3.422429 4.178163 2.589433 2.272135 2.835229 13 H 2.762099 3.123629 2.560431 2.958207 2.762371 14 C 3.217548 4.012682 3.197630 2.995763 3.953068 15 H 3.357699 3.972519 3.740475 3.757707 4.532738 16 H 3.919425 4.846466 3.761682 3.246339 4.579462 11 12 13 14 15 11 C 0.000000 12 H 1.098428 0.000000 13 H 1.098323 1.850257 0.000000 14 C 1.331093 2.134496 2.133272 0.000000 15 H 2.133284 3.121890 2.512639 1.098326 0.000000 16 H 2.134494 2.516372 3.121883 1.098428 1.850251 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1304987 3.3316117 2.1953929 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5420237030 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.868059534668E-01 A.U. after 11 cycles Convg = 0.2352D-08 -V/T = 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.31D-01 Max=3.69D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.54D-02 Max=3.01D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.55D-03 Max=2.81D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.28D-04 Max=4.32D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.97D-05 Max=3.59D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.60D-06 Max=3.33D-05 LinEq1: Iter= 6 NonCon= 51 RMS=6.64D-07 Max=3.25D-06 LinEq1: Iter= 7 NonCon= 9 RMS=7.52D-08 Max=3.37D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.80D-09 Max=3.90D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001116301 0.000188686 0.000218623 2 1 0.000159976 -0.000074141 0.000005054 3 6 0.006434796 0.002319394 0.002348779 4 1 0.001171897 0.000172097 0.000472332 5 1 0.000099531 0.000261424 -0.000100708 6 6 0.001111181 -0.000165749 0.000212320 7 1 0.000157300 0.000077229 0.000004255 8 6 0.006461708 -0.002191507 0.002341865 9 1 0.000103889 -0.000258415 -0.000101121 10 1 0.001172799 -0.000149488 0.000472094 11 6 -0.008005283 0.000018397 -0.002652899 12 1 -0.000588365 -0.000013504 -0.000194744 13 1 -0.000408495 -0.000002425 -0.000090002 14 6 -0.007993177 -0.000177592 -0.002651602 15 1 -0.000406088 -0.000006394 -0.000089360 16 1 -0.000587970 0.000001986 -0.000194885 ------------------------------------------------------------------- Cartesian Forces: Max 0.008005283 RMS 0.002298810 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.74336 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.229151 0.734327 -0.273749 2 1 0 1.793033 1.210081 -1.095188 3 6 0 0.527536 1.487014 0.583372 4 1 0 0.467235 2.578393 0.483761 5 1 0 0.002651 1.073002 1.454828 6 6 0 1.242885 -0.711732 -0.273963 7 1 0 1.815931 -1.176443 -1.095384 8 6 0 0.555464 -1.477877 0.582731 9 1 0 0.022528 -1.074192 1.454142 10 1 0 0.515942 -2.570173 0.482761 11 6 0 -1.679205 -0.680237 -0.324930 12 1 0 -2.055629 -1.277889 0.516203 13 1 0 -1.320765 -1.267183 -1.181222 14 6 0 -1.692317 0.650183 -0.323668 15 1 0 -1.345643 1.245718 -1.178876 16 1 0 -2.080341 1.238699 0.518635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104114 0.000000 3 C 1.339201 2.120316 0.000000 4 H 2.134225 2.474490 1.097573 0.000000 5 H 2.146388 3.118789 1.098337 1.850678 0.000000 6 C 1.446125 2.161121 2.466016 3.464203 2.777080 7 H 2.161120 2.386634 3.401792 4.290860 3.853774 8 C 2.466021 3.401781 2.965022 4.058436 2.751933 9 H 2.777101 3.853788 2.751918 3.805362 2.147286 10 H 3.464202 4.290828 4.058450 5.148796 3.805404 11 C 3.234525 4.027784 3.223616 3.984954 3.011649 12 H 3.932280 4.857858 3.784434 4.608341 3.262549 13 H 3.366248 3.979947 3.757075 4.556047 3.765190 14 C 2.923106 3.613364 2.539834 3.005594 2.492938 15 H 2.776750 3.139994 2.583127 2.797662 2.963802 16 H 3.440204 4.196221 2.620472 2.878565 2.289709 6 7 8 9 10 6 C 0.000000 7 H 1.104116 0.000000 8 C 1.339198 2.120310 0.000000 9 H 2.146392 3.118788 1.098334 0.000000 10 H 2.134216 2.474469 1.097573 1.850674 0.000000 11 C 2.922704 3.613281 2.540438 2.493230 3.007140 12 H 3.438763 4.194817 2.619585 2.289096 2.878210 13 H 2.775598 3.139183 2.583826 2.964258 2.800021 14 C 3.236155 4.029878 3.225325 3.012437 3.987158 15 H 3.369118 3.983640 3.759712 3.766519 4.559337 16 H 3.933983 4.859929 3.785678 3.262928 4.609715 11 12 13 14 15 11 C 0.000000 12 H 1.098357 0.000000 13 H 1.098281 1.849700 0.000000 14 C 1.330486 2.134208 2.133013 0.000000 15 H 2.133024 3.121853 2.513025 1.098283 0.000000 16 H 2.134204 2.516711 3.121845 1.098357 1.849696 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1125489 3.2784360 2.1694530 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2358808901 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.856548664707E-01 A.U. after 10 cycles Convg = 0.8687D-08 -V/T = 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.30D-01 Max=3.69D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.49D-02 Max=3.01D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.45D-03 Max=2.86D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.05D-04 Max=4.12D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.66D-05 Max=3.48D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.37D-06 Max=3.26D-05 LinEq1: Iter= 6 NonCon= 51 RMS=6.41D-07 Max=3.12D-06 LinEq1: Iter= 7 NonCon= 9 RMS=7.21D-08 Max=3.24D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.64D-09 Max=3.93D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001217042 0.000129634 0.000243342 2 1 0.000169621 -0.000058053 0.000022465 3 6 0.005305932 0.001780118 0.001839239 4 1 0.000954992 0.000105657 0.000374331 5 1 0.000102902 0.000218292 -0.000084377 6 6 0.001212124 -0.000104838 0.000238656 7 1 0.000167331 0.000061304 0.000021763 8 6 0.005326529 -0.001674952 0.001834387 9 1 0.000106629 -0.000215503 -0.000084545 10 1 0.000955003 -0.000087346 0.000374008 11 6 -0.006847963 -0.000001710 -0.002144181 12 1 -0.000540950 -0.000008863 -0.000167117 13 1 -0.000377240 -0.000000404 -0.000079541 14 6 -0.006836659 -0.000134033 -0.002142397 15 1 -0.000375071 -0.000007637 -0.000078924 16 1 -0.000540223 -0.000001667 -0.000167109 ------------------------------------------------------------------- Cartesian Forces: Max 0.006847963 RMS 0.001928056 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.99280 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232785 0.734668 -0.273032 2 1 0 1.798873 1.208411 -1.094356 3 6 0 0.541281 1.491277 0.587932 4 1 0 0.496024 2.583964 0.494568 5 1 0 0.005175 1.078768 1.453102 6 6 0 1.246505 -0.712000 -0.273258 7 1 0 1.821701 -1.174661 -1.094574 8 6 0 0.569256 -1.481867 0.587279 9 1 0 0.025153 -1.079888 1.452410 10 1 0 0.544777 -2.575187 0.493557 11 6 0 -1.697328 -0.680155 -0.330379 12 1 0 -2.072628 -1.278125 0.510958 13 1 0 -1.332542 -1.267444 -1.183711 14 6 0 -1.710407 0.649743 -0.329112 15 1 0 -1.357354 1.245731 -1.181348 16 1 0 -2.097313 1.238604 0.513392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104292 0.000000 3 C 1.338616 2.119350 0.000000 4 H 2.133523 2.472699 1.097602 0.000000 5 H 2.145920 3.118286 1.098223 1.850767 0.000000 6 C 1.446734 2.160392 2.468485 3.466433 2.779941 7 H 2.160391 2.383181 3.402576 4.290693 3.855951 8 C 2.468489 3.402566 2.973275 4.067547 2.761284 9 H 2.779954 3.855958 2.761267 3.816149 2.158748 10 H 3.466433 4.290669 4.067560 5.159381 3.816186 11 C 3.254317 4.046451 3.251120 4.018185 3.028718 12 H 3.948637 4.873235 3.808941 4.638316 3.280220 13 H 3.379155 3.992944 3.776304 4.581879 3.774517 14 C 2.944951 3.634936 2.572790 3.047622 2.510692 15 H 2.791960 3.157646 2.606810 2.834532 2.970638 16 H 3.458607 4.214977 2.651712 2.921600 2.308476 6 7 8 9 10 6 C 0.000000 7 H 1.104293 0.000000 8 C 1.338614 2.119345 0.000000 9 H 2.145921 3.118284 1.098220 0.000000 10 H 2.133517 2.472684 1.097602 1.850764 0.000000 11 C 2.944560 3.634845 2.573372 2.510989 3.049107 12 H 3.457186 4.213577 2.650827 2.307881 2.921212 13 H 2.790865 3.156866 2.607531 2.971136 2.836855 14 C 3.255886 4.048477 3.252752 3.029457 4.020300 15 H 3.381926 3.996525 3.778844 3.775779 4.585065 16 H 3.950291 4.875251 3.810120 3.280552 4.639616 11 12 13 14 15 11 C 0.000000 12 H 1.098302 0.000000 13 H 1.098250 1.849255 0.000000 14 C 1.329963 2.133916 2.132774 0.000000 15 H 2.132784 3.121757 2.513299 1.098251 0.000000 16 H 2.133911 2.516852 3.121748 1.098302 1.849252 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0968561 3.2246659 2.1433457 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9290467603 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.846901191755E-01 A.U. after 10 cycles Convg = 0.7722D-08 -V/T = 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.30D-01 Max=3.69D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.45D-02 Max=3.00D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.36D-03 Max=2.89D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.84D-04 Max=3.95D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.39D-05 Max=3.38D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.17D-06 Max=3.20D-05 LinEq1: Iter= 6 NonCon= 51 RMS=6.19D-07 Max=3.08D-06 LinEq1: Iter= 7 NonCon= 9 RMS=6.92D-08 Max=3.25D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.53D-09 Max=3.98D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001318272 0.000088969 0.000266504 2 1 0.000173441 -0.000044496 0.000033218 3 6 0.004343477 0.001329248 0.001410186 4 1 0.000757848 0.000059346 0.000287091 5 1 0.000103103 0.000175280 -0.000071044 6 6 0.001313732 -0.000062448 0.000263017 7 1 0.000171530 0.000047789 0.000032617 8 6 0.004358404 -0.001243270 0.001406754 9 1 0.000106144 -0.000172671 -0.000071049 10 1 0.000757315 -0.000044903 0.000286749 11 6 -0.005873851 -0.000013983 -0.001715278 12 1 -0.000491246 -0.000005925 -0.000141458 13 1 -0.000343013 0.000000859 -0.000066609 14 6 -0.005863710 -0.000102101 -0.001713315 15 1 -0.000341100 -0.000008101 -0.000066032 16 1 -0.000490344 -0.000003591 -0.000141351 ------------------------------------------------------------------- Cartesian Forces: Max 0.005873851 RMS 0.001618719 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 3.24221 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237436 0.734958 -0.272100 2 1 0 1.805930 1.206925 -1.093001 3 6 0 0.554659 1.494991 0.592038 4 1 0 0.523004 2.588642 0.504266 5 1 0 0.008208 1.084071 1.451351 6 6 0 1.251142 -0.712197 -0.272336 7 1 0 1.828689 -1.173041 -1.093240 8 6 0 0.582673 -1.485317 0.591376 9 1 0 0.028280 -1.085113 1.450656 10 1 0 0.571786 -2.579343 0.503242 11 6 0 -1.715903 -0.680111 -0.335548 12 1 0 -2.090941 -1.278300 0.505697 13 1 0 -1.345231 -1.267671 -1.186124 14 6 0 -1.728947 0.649332 -0.334273 15 1 0 -1.369974 1.245693 -1.183742 16 1 0 -2.115590 1.238424 0.508136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104453 0.000000 3 C 1.338122 2.118495 0.000000 4 H 2.132909 2.471093 1.097624 0.000000 5 H 2.145499 3.117791 1.098127 1.850870 0.000000 6 C 1.447219 2.159701 2.470610 3.468261 2.782546 7 H 2.159701 2.380075 3.403191 4.290349 3.857933 8 C 2.470613 3.403183 2.980441 4.075328 2.769715 9 H 2.782554 3.857936 2.769700 3.825818 2.169277 10 H 3.468261 4.290330 4.075338 5.168215 3.825850 11 C 3.275463 4.066688 3.278252 4.050030 3.045965 12 H 3.966896 4.890581 3.833770 4.667542 3.298709 13 H 3.393542 4.007757 3.795227 4.606395 3.784014 14 C 2.968270 3.658133 2.605389 3.087938 2.528866 15 H 2.809008 3.177436 2.630543 2.869887 2.978124 16 H 3.479228 4.235912 2.683858 2.963998 2.328948 6 7 8 9 10 6 C 0.000000 7 H 1.104454 0.000000 8 C 1.338120 2.118491 0.000000 9 H 2.145498 3.117789 1.098125 0.000000 10 H 2.132905 2.471082 1.097624 1.850869 0.000000 11 C 2.967892 3.658033 2.605954 2.529175 3.089364 12 H 3.477834 4.234522 2.682985 2.328383 2.963585 13 H 2.807973 3.176688 2.631291 2.978669 2.872176 14 C 3.276970 4.068642 3.279808 3.046657 4.052054 15 H 3.396210 4.011223 3.797670 3.785212 4.609474 16 H 3.968494 4.892535 3.834882 3.298992 4.668764 11 12 13 14 15 11 C 0.000000 12 H 1.098261 0.000000 13 H 1.098228 1.848907 0.000000 14 C 1.329508 2.133624 2.132554 0.000000 15 H 2.132563 3.121625 2.513487 1.098229 0.000000 16 H 2.133619 2.516845 3.121615 1.098260 1.848905 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0836571 3.1702954 2.1170630 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6222857295 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.838808402580E-01 A.U. after 10 cycles Convg = 0.6494D-08 -V/T = 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.30D-01 Max=3.69D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.41D-02 Max=3.00D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.29D-03 Max=2.90D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.66D-04 Max=3.79D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.15D-05 Max=3.28D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.99D-06 Max=3.14D-05 LinEq1: Iter= 6 NonCon= 51 RMS=6.01D-07 Max=3.11D-06 LinEq1: Iter= 7 NonCon= 9 RMS=6.72D-08 Max=3.26D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.44D-09 Max=4.08D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001407230 0.000060266 0.000284122 2 1 0.000174931 -0.000033093 0.000040523 3 6 0.003534788 0.000962709 0.001054241 4 1 0.000588831 0.000030512 0.000213740 5 1 0.000099087 0.000135105 -0.000061216 6 6 0.001403140 -0.000032333 0.000281516 7 1 0.000173376 0.000036383 0.000040018 8 6 0.003544890 -0.000892744 0.001051781 9 1 0.000101450 -0.000132693 -0.000061123 10 1 0.000588038 -0.000019350 0.000213419 11 6 -0.005061362 -0.000021399 -0.001358100 12 1 -0.000443035 -0.000004092 -0.000118656 13 1 -0.000309219 0.000001559 -0.000053080 14 6 -0.005052511 -0.000078335 -0.001356144 15 1 -0.000307563 -0.000008041 -0.000052551 16 1 -0.000442072 -0.000004454 -0.000118490 ------------------------------------------------------------------- Cartesian Forces: Max 0.005061362 RMS 0.001365361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 3.49159 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243248 0.735209 -0.270924 2 1 0 1.814348 1.205661 -1.091074 3 6 0 0.567548 1.498111 0.595605 4 1 0 0.547715 2.592434 0.512684 5 1 0 0.011627 1.088707 1.449450 6 6 0 1.256939 -0.712333 -0.271170 7 1 0 1.837041 -1.171617 -1.091334 8 6 0 0.595592 -1.488183 0.594935 9 1 0 0.031782 -1.089665 1.448755 10 1 0 0.596509 -2.582656 0.511647 11 6 0 -1.734930 -0.680100 -0.340371 12 1 0 -2.110476 -1.278431 0.500506 13 1 0 -1.358732 -1.267875 -1.188351 14 6 0 -1.747939 0.648946 -0.339089 15 1 0 -1.383405 1.245618 -1.185949 16 1 0 -2.135082 1.238179 0.502953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104593 0.000000 3 C 1.337708 2.117764 0.000000 4 H 2.132392 2.469725 1.097639 0.000000 5 H 2.145120 3.117330 1.098049 1.850977 0.000000 6 C 1.447607 2.159085 2.472372 3.469714 2.784795 7 H 2.159085 2.377387 3.403649 4.289909 3.859636 8 C 2.472375 3.403643 2.986426 4.081726 2.776972 9 H 2.784800 3.859637 2.776958 3.834093 2.178465 10 H 3.469714 4.289895 4.081734 5.175320 3.834119 11 C 3.298100 4.088645 3.304854 4.080153 3.063103 12 H 3.987144 4.909999 3.858762 4.695713 3.317704 13 H 3.409445 4.024460 3.813625 4.629260 3.793331 14 C 2.993207 3.683110 2.637464 3.126130 2.547221 15 H 2.827913 3.199409 2.654036 2.903186 2.985978 16 H 3.502139 4.259105 2.716681 3.005245 2.350863 6 7 8 9 10 6 C 0.000000 7 H 1.104594 0.000000 8 C 1.337707 2.117760 0.000000 9 H 2.145118 3.117327 1.098048 0.000000 10 H 2.132388 2.469716 1.097639 1.850976 0.000000 11 C 2.992843 3.683003 2.638016 2.547546 3.127501 12 H 3.500777 4.257729 2.715827 2.350336 3.004812 13 H 2.826939 3.198694 2.654812 2.986573 2.905445 14 C 3.299544 4.090526 3.306336 3.063749 4.082088 15 H 3.412010 4.027810 3.815972 3.794466 4.632232 16 H 3.988680 4.911886 3.859804 3.317936 4.696855 11 12 13 14 15 11 C 0.000000 12 H 1.098230 0.000000 13 H 1.098214 1.848640 0.000000 14 C 1.329110 2.133339 2.132353 0.000000 15 H 2.132361 3.121473 2.513615 1.098215 0.000000 16 H 2.133333 2.516732 3.121463 1.098230 1.848638 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0731424 3.1154920 2.0906537 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3169084974 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.831979707656E-01 A.U. after 10 cycles Convg = 0.5818D-08 -V/T = 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.29D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.38D-02 Max=2.98D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.22D-03 Max=2.89D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.51D-04 Max=3.65D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.95D-05 Max=3.18D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.83D-06 Max=3.09D-05 LinEq1: Iter= 6 NonCon= 51 RMS=5.84D-07 Max=3.13D-06 LinEq1: Iter= 7 NonCon= 9 RMS=6.67D-08 Max=3.26D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.36D-09 Max=4.17D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001473908 0.000039977 0.000294905 2 1 0.000176074 -0.000023804 0.000046528 3 6 0.002867549 0.000675943 0.000763877 4 1 0.000451560 0.000014637 0.000155356 5 1 0.000090476 0.000100140 -0.000055810 6 6 0.001470274 -0.000011073 0.000292948 7 1 0.000174834 0.000027086 0.000046110 8 6 0.002873799 -0.000619135 0.000762086 9 1 0.000092225 -0.000097971 -0.000055668 10 1 0.000450703 -0.000006114 0.000155073 11 6 -0.004389570 -0.000025675 -0.001064795 12 1 -0.000398543 -0.000002906 -0.000099118 13 1 -0.000277563 0.000001880 -0.000040050 14 6 -0.004381985 -0.000060572 -0.001062953 15 1 -0.000276145 -0.000007662 -0.000039572 16 1 -0.000397595 -0.000004750 -0.000098919 ------------------------------------------------------------------- Cartesian Forces: Max 0.004389570 RMS 0.001161815 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 3.74095 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250289 0.735431 -0.269491 2 1 0 1.824287 1.204642 -1.088486 3 6 0 0.579822 1.500627 0.598549 4 1 0 0.569922 2.595400 0.519760 5 1 0 0.015183 1.092543 1.447215 6 6 0 1.263966 -0.712419 -0.269744 7 1 0 1.846919 -1.170412 -1.088765 8 6 0 0.607886 -1.490455 0.597872 9 1 0 0.035407 -1.093414 1.446522 10 1 0 0.618714 -2.585193 0.518709 11 6 0 -1.754348 -0.680117 -0.344784 12 1 0 -2.131097 -1.278536 0.495466 13 1 0 -1.372901 -1.268065 -1.190284 14 6 0 -1.767322 0.648581 -0.343493 15 1 0 -1.397503 1.245517 -1.187862 16 1 0 -2.155654 1.237887 0.497923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104711 0.000000 3 C 1.337364 2.117165 0.000000 4 H 2.131971 2.468622 1.097649 0.000000 5 H 2.144783 3.116922 1.097991 1.851078 0.000000 6 C 1.447915 2.158569 2.473774 3.470833 2.786628 7 H 2.158568 2.375162 3.403970 4.289455 3.861012 8 C 2.473777 3.403966 2.991214 4.086779 2.782905 9 H 2.786631 3.861012 2.782893 3.840826 2.186050 10 H 3.470834 4.289444 4.086785 5.180823 3.840848 11 C 3.322242 4.112426 3.330747 4.108367 3.079744 12 H 4.009364 4.931546 3.883743 4.722656 3.336819 13 H 3.426804 4.043100 3.831280 4.650288 3.802058 14 C 3.019768 3.709970 2.668803 3.161964 2.565358 15 H 2.848579 3.223582 2.676969 2.934096 2.993780 16 H 3.527299 4.284592 2.749907 3.045009 2.373776 6 7 8 9 10 6 C 0.000000 7 H 1.104712 0.000000 8 C 1.337363 2.117162 0.000000 9 H 2.144780 3.116919 1.097990 0.000000 10 H 2.131969 2.468616 1.097649 1.851078 0.000000 11 C 3.019420 3.709856 2.669344 2.565700 3.163283 12 H 3.525974 4.283234 2.749077 2.373293 3.044562 13 H 2.847667 3.222900 2.677775 2.994425 2.936327 14 C 3.323623 4.114233 3.332155 3.080346 4.110214 15 H 3.429267 4.046333 3.833533 3.803132 4.653156 16 H 4.010837 4.933364 3.884713 3.336998 4.723716 11 12 13 14 15 11 C 0.000000 12 H 1.098210 0.000000 13 H 1.098206 1.848439 0.000000 14 C 1.328762 2.133065 2.132172 0.000000 15 H 2.132179 3.121314 2.513704 1.098207 0.000000 16 H 2.133059 2.516544 3.121305 1.098209 1.848438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0653907 3.0605968 2.0642188 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0146830295 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.826154230263E-01 A.U. after 10 cycles Convg = 0.5820D-08 -V/T = 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.29D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.34D-02 Max=2.97D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.15D-03 Max=2.86D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.38D-04 Max=3.54D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.78D-05 Max=3.09D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.70D-06 Max=3.03D-05 LinEq1: Iter= 6 NonCon= 50 RMS=5.70D-07 Max=3.15D-06 LinEq1: Iter= 7 NonCon= 9 RMS=6.62D-08 Max=3.27D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.30D-09 Max=4.25D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001513298 0.000026228 0.000300174 2 1 0.000177361 -0.000016683 0.000052337 3 6 0.002328229 0.000461843 0.000530806 4 1 0.000345340 0.000006836 0.000110988 5 1 0.000078183 0.000072035 -0.000055101 6 6 0.001510110 0.000003148 0.000298705 7 1 0.000176387 0.000019965 0.000051994 8 6 0.002331606 -0.000415650 0.000529481 9 1 0.000079427 -0.000070159 -0.000054942 10 1 0.000344530 -0.000000333 0.000110749 11 6 -0.003838734 -0.000027913 -0.000827703 12 1 -0.000359033 -0.000002068 -0.000082971 13 1 -0.000248738 0.000001997 -0.000028087 14 6 -0.003832292 -0.000047292 -0.000826017 15 1 -0.000247532 -0.000007152 -0.000027658 16 1 -0.000358143 -0.000004802 -0.000082756 ------------------------------------------------------------------- Cartesian Forces: Max 0.003838734 RMS 0.001001083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 3.99030 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258539 0.735634 -0.267798 2 1 0 1.835869 1.203869 -1.085137 3 6 0 0.591381 1.502580 0.600809 4 1 0 0.589638 2.597651 0.525523 5 1 0 0.018555 1.095554 1.444429 6 6 0 1.272202 -0.712462 -0.268059 7 1 0 1.858445 -1.169423 -1.085434 8 6 0 0.619455 -1.492179 0.600126 9 1 0 0.038833 -1.096342 1.443739 10 1 0 0.638418 -2.587061 0.524458 11 6 0 -1.774050 -0.680158 -0.348731 12 1 0 -2.152640 -1.278625 0.490639 13 1 0 -1.387544 -1.268247 -1.191829 14 6 0 -1.786989 0.648237 -0.347431 15 1 0 -1.412077 1.245401 -1.189386 16 1 0 -2.177144 1.237564 0.493109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104806 0.000000 3 C 1.337081 2.116693 0.000000 4 H 2.131641 2.467781 1.097657 0.000000 5 H 2.144487 3.116579 1.097950 1.851168 0.000000 6 C 1.448160 2.158161 2.474845 3.471673 2.788040 7 H 2.158160 2.373399 3.404183 4.289044 3.862062 8 C 2.474847 3.404180 2.994890 4.090619 2.787524 9 H 2.788042 3.862061 2.787514 3.846048 2.191989 10 H 3.471674 4.289036 4.090624 5.184941 3.846066 11 C 3.347777 4.138038 3.355776 4.134655 3.095482 12 H 4.033436 4.955204 3.908566 4.748349 3.355671 13 H 3.445450 4.063635 3.848010 4.669444 3.809794 14 C 3.047822 3.738720 2.699204 3.195406 2.582798 15 H 2.870780 3.249884 2.699034 2.962492 3.001024 16 H 3.554551 4.312338 2.783265 3.083175 2.397138 6 7 8 9 10 6 C 0.000000 7 H 1.104806 0.000000 8 C 1.337079 2.116691 0.000000 9 H 2.144484 3.116576 1.097949 0.000000 10 H 2.131639 2.467776 1.097658 1.851168 0.000000 11 C 3.047490 3.738600 2.699736 2.583157 3.196676 12 H 3.553266 4.311002 2.782463 2.396702 3.082718 13 H 2.869930 3.249236 2.699869 3.001720 2.964698 14 C 3.349096 4.139773 3.357114 3.096041 4.136416 15 H 3.447815 4.066755 3.850171 3.810806 4.672211 16 H 4.034843 4.956951 3.909465 3.355796 4.749329 11 12 13 14 15 11 C 0.000000 12 H 1.098197 0.000000 13 H 1.098203 1.848291 0.000000 14 C 1.328459 2.132806 2.132012 0.000000 15 H 2.132018 3.121158 2.513768 1.098203 0.000000 16 H 2.132800 2.516310 3.121149 1.098196 1.848290 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0603232 3.0060600 2.0378872 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7174779153 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.821110206021E-01 A.U. after 10 cycles Convg = 0.4429D-08 -V/T = 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.29D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.31D-02 Max=2.96D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.10D-03 Max=2.81D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.27D-04 Max=3.43D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.64D-05 Max=3.01D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.58D-06 Max=2.98D-05 LinEq1: Iter= 6 NonCon= 49 RMS=5.58D-07 Max=3.16D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.57D-08 Max=3.27D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.25D-09 Max=4.33D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001525804 0.000017886 0.000302541 2 1 0.000178351 -0.000011678 0.000058317 3 6 0.001900866 0.000309774 0.000345951 4 1 0.000266241 0.000003237 0.000078272 5 1 0.000064054 0.000051275 -0.000058406 6 6 0.001523040 0.000011490 0.000301448 7 1 0.000177585 0.000014957 0.000058037 8 6 0.001902262 -0.000271989 0.000344953 9 1 0.000064919 -0.000049711 -0.000058248 10 1 0.000265519 0.000001774 0.000078076 11 6 -0.003390034 -0.000028892 -0.000639016 12 1 -0.000325036 -0.000001394 -0.000070124 13 1 -0.000222904 0.000002063 -0.000017392 14 6 -0.003384569 -0.000037329 -0.000637494 15 1 -0.000221878 -0.000006662 -0.000017009 16 1 -0.000324222 -0.000004799 -0.000069904 ------------------------------------------------------------------- Cartesian Forces: Max 0.003390034 RMS 0.000875597 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 4.23965 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.267897 0.735822 -0.265854 2 1 0 1.849125 1.203314 -1.080952 3 6 0 0.602172 1.504055 0.602357 4 1 0 0.607071 2.599325 0.530060 5 1 0 0.021430 1.097824 1.440901 6 6 0 1.281545 -0.712471 -0.266120 7 1 0 1.871652 -1.168623 -1.081265 8 6 0 0.630248 -1.493440 0.601669 9 1 0 0.041748 -1.098538 1.440214 10 1 0 0.655829 -2.588396 0.528984 11 6 0 -1.793907 -0.680220 -0.352184 12 1 0 -2.174940 -1.278708 0.486056 13 1 0 -1.402439 -1.268424 -1.192908 14 6 0 -1.806813 0.647911 -0.350875 15 1 0 -1.426905 1.245276 -1.190444 16 1 0 -2.199390 1.237220 0.488540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104881 0.000000 3 C 1.336847 2.116333 0.000000 4 H 2.131387 2.467165 1.097664 0.000000 5 H 2.144233 3.116302 1.097925 1.851245 0.000000 6 C 1.448357 2.157853 2.475639 3.472292 2.789082 7 H 2.157853 2.372045 3.404316 4.288702 3.862826 8 C 2.475641 3.404314 2.997626 4.093456 2.790989 9 H 2.789083 3.862825 2.790980 3.849956 2.196457 10 H 3.472293 4.288697 4.093460 5.187950 3.849971 11 C 3.374503 4.165391 3.379852 4.159142 3.109990 12 H 4.059166 4.980868 3.933147 4.772909 3.373971 13 H 3.465129 4.085913 3.863687 4.686814 3.816213 14 C 3.077141 3.769266 2.728523 3.226592 2.599106 15 H 2.894196 3.278128 2.719974 2.988418 3.007223 16 H 3.583656 4.342226 2.816541 3.119820 2.420426 6 7 8 9 10 6 C 0.000000 7 H 1.104881 0.000000 8 C 1.336846 2.116331 0.000000 9 H 2.144230 3.116299 1.097924 0.000000 10 H 2.131386 2.467161 1.097664 1.851246 0.000000 11 C 3.076825 3.769141 2.729046 2.599482 3.227817 12 H 3.582413 4.340913 2.815770 2.420038 3.119356 13 H 2.893404 3.277514 2.720837 3.007967 2.990603 14 C 3.375763 4.167058 3.381122 3.110508 4.160822 15 H 3.467398 4.088925 3.865761 3.817167 4.689483 16 H 4.060507 4.982545 3.933974 3.374041 4.773809 11 12 13 14 15 11 C 0.000000 12 H 1.098190 0.000000 13 H 1.098203 1.848185 0.000000 14 C 1.328194 2.132565 2.131872 0.000000 15 H 2.131878 3.121010 2.513820 1.098204 0.000000 16 H 2.132559 2.516048 3.121002 1.098189 1.848185 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0577103 2.9523397 2.0117840 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4268505318 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.816669105562E-01 A.U. after 10 cycles Convg = 0.3588D-08 -V/T = 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.28D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.28D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.05D-03 Max=2.72D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.18D-04 Max=3.35D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.51D-05 Max=2.93D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.49D-06 Max=2.93D-05 LinEq1: Iter= 6 NonCon= 48 RMS=5.47D-07 Max=3.16D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.53D-08 Max=3.26D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.22D-09 Max=4.40D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001515807 0.000013937 0.000304271 2 1 0.000178366 -0.000008548 0.000064451 3 6 0.001567337 0.000206527 0.000200215 4 1 0.000208724 0.000001528 0.000054382 5 1 0.000050042 0.000037164 -0.000064422 6 6 0.001513445 0.000015052 0.000303468 7 1 0.000177759 0.000011811 0.000064224 8 6 0.001567474 -0.000175308 0.000199449 9 1 0.000050643 -0.000035902 -0.000064277 10 1 0.000208097 0.000002406 0.000054224 11 6 -0.003025541 -0.000029176 -0.000490720 12 1 -0.000296491 -0.000000777 -0.000060317 13 1 -0.000199951 0.000002190 -0.000007925 14 6 -0.003020884 -0.000029755 -0.000489348 15 1 -0.000199071 -0.000006301 -0.000007579 16 1 -0.000295757 -0.000004849 -0.000060097 ------------------------------------------------------------------- Cartesian Forces: Max 0.003025541 RMS 0.000777882 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 4.48902 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.278213 0.735999 -0.263668 2 1 0 1.863994 1.202936 -1.075902 3 6 0 0.612192 1.505160 0.603196 4 1 0 0.622529 2.600566 0.533485 5 1 0 0.023575 1.099507 1.436495 6 6 0 1.291848 -0.712452 -0.263939 7 1 0 1.886478 -1.167971 -1.076228 8 6 0 0.640265 -1.494346 0.602504 9 1 0 0.043920 -1.100160 1.435812 10 1 0 0.671261 -2.589337 0.532399 11 6 0 -1.813804 -0.680298 -0.355140 12 1 0 -2.197866 -1.278791 0.481710 13 1 0 -1.417359 -1.268598 -1.193467 14 6 0 -1.826677 0.647602 -0.353821 15 1 0 -1.441762 1.245148 -1.190982 16 1 0 -2.222261 1.236866 0.484210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104940 0.000000 3 C 1.336655 2.116062 0.000000 4 H 2.131193 2.466725 1.097670 0.000000 5 H 2.144017 3.116084 1.097913 1.851311 0.000000 6 C 1.448516 2.157625 2.476219 3.472746 2.789837 7 H 2.157624 2.371014 3.404394 4.288428 3.863372 8 C 2.476221 3.404393 2.999638 4.095532 2.793550 9 H 2.789837 3.863370 2.793542 3.852838 2.199762 10 H 3.472747 4.288424 4.095535 5.190132 3.852851 11 C 3.402181 4.194314 3.402954 4.182038 3.123079 12 H 4.086330 5.008376 3.957470 4.796532 3.391565 13 H 3.485548 4.109693 3.878248 4.702546 3.821114 14 C 3.107457 3.801427 2.756696 3.255764 2.613979 15 H 2.918460 3.308027 2.739600 3.012017 3.011986 16 H 3.614348 4.374080 2.849608 3.155145 2.443254 6 7 8 9 10 6 C 0.000000 7 H 1.104941 0.000000 8 C 1.336654 2.116060 0.000000 9 H 2.144014 3.116081 1.097912 0.000000 10 H 2.131192 2.466721 1.097671 1.851312 0.000000 11 C 3.107158 3.801300 2.757211 2.614370 3.256947 12 H 3.613148 4.372793 2.848866 2.442913 3.154677 13 H 2.917726 3.307448 2.740491 3.012775 3.014183 14 C 3.403385 4.195915 3.404160 3.123555 4.183641 15 H 3.487726 4.112602 3.880239 3.822011 4.705123 16 H 4.087607 5.009984 3.958228 3.391580 4.797356 11 12 13 14 15 11 C 0.000000 12 H 1.098187 0.000000 13 H 1.098207 1.848111 0.000000 14 C 1.327962 2.132342 2.131752 0.000000 15 H 2.131757 3.120875 2.513865 1.098207 0.000000 16 H 2.132337 2.515776 3.120868 1.098187 1.848111 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0572299 2.8998151 1.9860095 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1438186559 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.812693704338E-01 A.U. after 10 cycles Convg = 0.3189D-08 -V/T = 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.28D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.25D-02 Max=2.93D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.01D-03 Max=2.61D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.10D-04 Max=3.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.41D-05 Max=2.86D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.40D-06 Max=2.88D-05 LinEq1: Iter= 6 NonCon= 47 RMS=5.39D-07 Max=3.16D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.49D-08 Max=3.26D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.20D-09 Max=4.47D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001489369 0.000013293 0.000306439 2 1 0.000176981 -0.000006908 0.000070574 3 6 0.001309020 0.000138586 0.000085410 4 1 0.000167211 0.000000631 0.000036815 5 1 0.000037558 0.000028283 -0.000071792 6 6 0.001487390 0.000015034 0.000305868 7 1 0.000176489 0.000010132 0.000070393 8 6 0.001308418 -0.000112460 0.000084813 9 1 0.000037989 -0.000027283 -0.000071666 10 1 0.000166671 0.000002530 0.000036689 11 6 -0.002728715 -0.000029158 -0.000374973 12 1 -0.000272907 -0.000000144 -0.000053188 13 1 -0.000179638 0.000002449 0.000000502 14 6 -0.002724715 -0.000023840 -0.000373728 15 1 -0.000178875 -0.000006136 0.000000816 16 1 -0.000272246 -0.000005011 -0.000052971 ------------------------------------------------------------------- Cartesian Forces: Max 0.002728715 RMS 0.000701281 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 4.73840 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.289328 0.736169 -0.261253 2 1 0 1.880340 1.202689 -1.069996 3 6 0 0.621480 1.506003 0.603358 4 1 0 0.636343 2.601504 0.535913 5 1 0 0.024861 1.100769 1.431149 6 6 0 1.302951 -0.712411 -0.261529 7 1 0 1.902787 -1.167423 -1.070332 8 6 0 0.649545 -1.495003 0.602662 9 1 0 0.045227 -1.101378 1.430468 10 1 0 0.685045 -2.590006 0.534819 11 6 0 -1.833648 -0.680389 -0.357620 12 1 0 -2.221324 -1.278879 0.477566 13 1 0 -1.432098 -1.268766 -1.193469 14 6 0 -1.846490 0.647308 -0.356292 15 1 0 -1.456441 1.245020 -1.190963 16 1 0 -2.245665 1.236508 0.480081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104989 0.000000 3 C 1.336494 2.115855 0.000000 4 H 2.131042 2.466406 1.097676 0.000000 5 H 2.143836 3.115913 1.097910 1.851368 0.000000 6 C 1.448645 2.157454 2.476650 3.473085 2.790393 7 H 2.157453 2.370218 3.404437 4.288207 3.863768 8 C 2.476652 3.404436 3.001138 4.097073 2.795470 9 H 2.790392 3.863766 2.795463 3.854994 2.202241 10 H 3.473086 4.288204 4.097075 5.191738 3.855005 11 C 3.430583 4.224591 3.425119 4.203579 3.134689 12 H 4.114723 5.037536 3.981573 4.819443 3.408429 13 H 3.506416 4.134681 3.891672 4.716800 3.824401 14 C 3.138516 3.834981 2.783731 3.283195 2.627266 15 H 2.943218 3.339241 2.757798 3.033462 3.015051 16 H 3.646381 4.407698 2.882420 3.189405 2.465410 6 7 8 9 10 6 C 0.000000 7 H 1.104990 0.000000 8 C 1.336493 2.115853 0.000000 9 H 2.143833 3.115910 1.097909 0.000000 10 H 2.131041 2.466403 1.097676 1.851369 0.000000 11 C 3.138233 3.834854 2.784239 2.627672 3.284341 12 H 3.645224 4.406439 2.881709 2.465112 3.188936 13 H 2.942539 3.338697 2.758715 3.015883 3.035613 14 C 3.431733 4.226131 3.426264 3.135124 4.205110 15 H 3.508507 4.137492 3.893584 3.825243 4.719291 16 H 4.115938 5.039079 3.982264 3.408391 4.820193 11 12 13 14 15 11 C 0.000000 12 H 1.098188 0.000000 13 H 1.098213 1.848063 0.000000 14 C 1.327760 2.132139 2.131649 0.000000 15 H 2.131653 3.120753 2.513905 1.098214 0.000000 16 H 2.132134 2.515505 3.120746 1.098188 1.848063 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0585424 2.8487478 1.9606350 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8688827110 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.809082002385E-01 A.U. after 10 cycles Convg = 0.3033D-08 -V/T = 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.28D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.23D-02 Max=2.91D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.97D-03 Max=2.50D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.03D-04 Max=3.21D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.32D-05 Max=2.80D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.33D-06 Max=2.84D-05 LinEq1: Iter= 6 NonCon= 47 RMS=5.31D-07 Max=3.16D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.45D-08 Max=3.26D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.19D-09 Max=4.54D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001452275 0.000014909 0.000309085 2 1 0.000174139 -0.000006326 0.000076490 3 6 0.001108785 0.000094247 -0.000005264 4 1 0.000137029 0.000000108 0.000023707 5 1 0.000027275 0.000023060 -0.000079481 6 6 0.001450656 0.000012585 0.000308695 7 1 0.000173727 0.000009486 0.000076349 8 6 0.001107784 -0.000072069 -0.000005735 9 1 0.000027605 -0.000022278 -0.000079377 10 1 0.000136563 0.000002492 0.000023609 11 6 -0.002485072 -0.000029110 -0.000284649 12 1 -0.000253560 0.000000559 -0.000048356 13 1 -0.000161658 0.000002878 0.000008145 14 6 -0.002481601 -0.000019022 -0.000283508 15 1 -0.000160984 -0.000006195 0.000008434 16 1 -0.000252960 -0.000005324 -0.000048143 ------------------------------------------------------------------- Cartesian Forces: Max 0.002485072 RMS 0.000640364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 4.98780 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.301088 0.736333 -0.258626 2 1 0 1.897990 1.202533 -1.063274 3 6 0 0.630094 1.506668 0.602887 4 1 0 0.648805 2.602238 0.537455 5 1 0 0.025254 1.101751 1.424853 6 6 0 1.314700 -0.712353 -0.258905 7 1 0 1.920404 -1.166942 -1.063618 8 6 0 0.658150 -1.495497 0.602189 9 1 0 0.045632 -1.102333 1.424174 10 1 0 0.697478 -2.590496 0.536353 11 6 0 -1.853372 -0.680491 -0.359657 12 1 0 -2.245267 -1.278975 0.473567 13 1 0 -1.446479 -1.268928 -1.192887 14 6 0 -1.866185 0.647029 -0.358320 15 1 0 -1.470764 1.244894 -1.190361 16 1 0 -2.269556 1.236150 0.476099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105030 0.000000 3 C 1.336359 2.115692 0.000000 4 H 2.130920 2.466165 1.097681 0.000000 5 H 2.143685 3.115778 1.097915 1.851419 0.000000 6 C 1.448750 2.157319 2.476980 3.473344 2.790822 7 H 2.157318 2.369581 3.404458 4.288020 3.864072 8 C 2.476981 3.404458 3.002296 4.098256 2.796968 9 H 2.790821 3.864069 2.796962 3.856674 2.204178 10 H 3.473345 4.288018 4.098258 5.192962 3.856683 11 C 3.459512 4.256004 3.446413 4.223981 3.144853 12 H 4.144178 5.068169 4.005526 4.841854 3.424627 13 H 3.527470 4.160576 3.903959 4.729717 3.826053 14 C 3.170100 3.869697 2.809681 3.309144 2.638943 15 H 2.968152 3.371416 2.774503 3.052917 3.016273 16 H 3.679557 4.442886 2.915000 3.222854 2.486835 6 7 8 9 10 6 C 0.000000 7 H 1.105031 0.000000 8 C 1.336358 2.115690 0.000000 9 H 2.143682 3.115775 1.097914 0.000000 10 H 2.130919 2.466163 1.097681 1.851420 0.000000 11 C 3.169834 3.869572 2.810183 2.639360 3.310255 12 H 3.678443 4.441656 2.914319 2.486579 3.222387 13 H 2.967526 3.370908 2.775445 3.017144 3.055056 14 C 3.460612 4.257487 3.447501 3.145250 4.225443 15 H 3.529481 4.163297 3.905797 3.826842 4.732127 16 H 4.145333 5.069650 4.006152 3.424536 4.842534 11 12 13 14 15 11 C 0.000000 12 H 1.098192 0.000000 13 H 1.098222 1.848034 0.000000 14 C 1.327582 2.131954 2.131560 0.000000 15 H 2.131564 3.120645 2.513941 1.098223 0.000000 16 H 2.131950 2.515244 3.120639 1.098192 1.848035 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0613471 2.7992835 1.9357068 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.6021681000 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.805759428111E-01 A.U. after 10 cycles Convg = 0.4085D-08 -V/T = 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.28D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.20D-02 Max=2.90D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.94D-03 Max=2.69D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.97D-04 Max=3.16D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.24D-05 Max=2.75D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.27D-06 Max=2.79D-05 LinEq1: Iter= 6 NonCon= 47 RMS=5.25D-07 Max=3.15D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.42D-08 Max=3.26D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.19D-09 Max=4.60D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001409031 0.000017910 0.000311787 2 1 0.000170034 -0.000006420 0.000082036 3 6 0.000952265 0.000064685 -0.000077243 4 1 0.000114676 -0.000000234 0.000013778 5 1 0.000019288 0.000020160 -0.000086864 6 6 0.001407746 0.000008659 0.000311545 7 1 0.000169678 0.000009498 0.000081933 8 6 0.000951061 -0.000045597 -0.000077620 9 1 0.000019562 -0.000019550 -0.000086785 10 1 0.000114274 0.000002420 0.000013705 11 6 -0.002282563 -0.000029224 -0.000213707 12 1 -0.000237672 0.000001380 -0.000045484 13 1 -0.000145675 0.000003504 0.000015288 14 6 -0.002279520 -0.000014869 -0.000212651 15 1 -0.000145067 -0.000006498 0.000015558 16 1 -0.000237119 -0.000005822 -0.000045274 ------------------------------------------------------------------- Cartesian Forces: Max 0.002282563 RMS 0.000590970 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 5.23722 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.313364 0.736492 -0.255803 2 1 0 1.916761 1.202439 -1.055789 3 6 0 0.638101 1.507218 0.601837 4 1 0 0.660154 2.602836 0.538213 5 1 0 0.024776 1.102557 1.417633 6 6 0 1.326966 -0.712281 -0.256084 7 1 0 1.939148 -1.166504 -1.056138 8 6 0 0.666147 -1.495886 0.601136 9 1 0 0.045163 -1.103128 1.416954 10 1 0 0.708799 -2.590872 0.537106 11 6 0 -1.872936 -0.680602 -0.361290 12 1 0 -2.269684 -1.279082 0.469645 13 1 0 -1.460350 -1.269082 -1.191700 14 6 0 -1.885721 0.646762 -0.359943 15 1 0 -1.484579 1.244770 -1.189153 16 1 0 -2.293921 1.235796 0.472194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105066 0.000000 3 C 1.336243 2.115558 0.000000 4 H 2.130818 2.465972 1.097686 0.000000 5 H 2.143560 3.115670 1.097926 1.851465 0.000000 6 C 1.448837 2.157206 2.477244 3.473550 2.791176 7 H 2.157205 2.369048 3.404466 4.287855 3.864324 8 C 2.477246 3.404466 3.003235 4.099209 2.798201 9 H 2.791174 3.864320 2.798195 3.858052 2.205778 10 H 3.473551 4.287854 4.099211 5.193936 3.858060 11 C 3.488810 4.288353 3.466912 4.243421 3.153654 12 H 4.174571 5.100119 4.029411 4.863943 3.440266 13 H 3.548482 4.187095 3.915113 4.741402 3.826080 14 C 3.202037 3.905361 2.834622 3.333825 2.649061 15 H 2.992988 3.404216 2.789676 3.070508 3.015578 16 H 3.713730 4.479473 2.947410 3.255721 2.507581 6 7 8 9 10 6 C 0.000000 7 H 1.105066 0.000000 8 C 1.336242 2.115556 0.000000 9 H 2.143557 3.115667 1.097925 0.000000 10 H 2.130818 2.465970 1.097686 1.851467 0.000000 11 C 3.201787 3.905240 2.835118 2.649487 3.334906 12 H 3.712658 4.478275 2.946760 2.507363 3.255257 13 H 2.992413 3.403746 2.790643 3.016485 3.072638 14 C 3.489863 4.289783 3.467945 3.154011 4.244821 15 H 3.550416 4.189731 3.916880 3.826817 4.743736 16 H 4.175669 5.101540 4.029976 3.440122 4.864558 11 12 13 14 15 11 C 0.000000 12 H 1.098199 0.000000 13 H 1.098233 1.848022 0.000000 14 C 1.327426 2.131788 2.131483 0.000000 15 H 2.131487 3.120550 2.513971 1.098234 0.000000 16 H 2.131784 2.514996 3.120544 1.098199 1.848023 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0654083 2.7514823 1.9112554 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.3436125739 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.802671955467E-01 A.U. after 10 cycles Convg = 0.4547D-08 -V/T = 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.28D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.18D-02 Max=2.89D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.91D-03 Max=2.88D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.92D-04 Max=3.11D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.17D-05 Max=2.72D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.21D-06 Max=2.76D-05 LinEq1: Iter= 6 NonCon= 46 RMS=5.20D-07 Max=3.14D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.38D-08 Max=3.26D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.19D-09 Max=4.65D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001362709 0.000021663 0.000314119 2 1 0.000164957 -0.000006904 0.000087116 3 6 0.000828206 0.000043948 -0.000134826 4 1 0.000097705 -0.000000501 0.000006158 5 1 0.000013367 0.000018624 -0.000093645 6 6 0.001361733 0.000003942 0.000313999 7 1 0.000164638 0.000009885 0.000087049 8 6 0.000826904 -0.000027310 -0.000135127 9 1 0.000013611 -0.000018146 -0.000093592 10 1 0.000097356 0.000002371 0.000006106 11 6 -0.002111596 -0.000029642 -0.000157311 12 1 -0.000224520 0.000002370 -0.000044315 13 1 -0.000131363 0.000004352 0.000022221 14 6 -0.002108902 -0.000011048 -0.000156324 15 1 -0.000130803 -0.000007063 0.000022478 16 1 -0.000224002 -0.000006542 -0.000044107 ------------------------------------------------------------------- Cartesian Forces: Max 0.002111596 RMS 0.000550031 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 5.48663 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.326049 0.736647 -0.252801 2 1 0 1.936482 1.202387 -1.047596 3 6 0 0.645563 1.507690 0.600257 4 1 0 0.670576 2.603343 0.538281 5 1 0 0.023483 1.103249 1.409528 6 6 0 1.339641 -0.712199 -0.253083 7 1 0 1.958846 -1.166092 -1.047947 8 6 0 0.673599 -1.496208 0.599554 9 1 0 0.043875 -1.103824 1.408848 10 1 0 0.719194 -2.591175 0.537170 11 6 0 -1.892310 -0.680720 -0.362554 12 1 0 -2.294588 -1.279203 0.465727 13 1 0 -1.473576 -1.269227 -1.189880 14 6 0 -1.905068 0.646507 -0.361197 15 1 0 -1.497752 1.244650 -1.187312 16 1 0 -2.318775 1.235446 0.468294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105098 0.000000 3 C 1.336142 2.115443 0.000000 4 H 2.130730 2.465806 1.097690 0.000000 5 H 2.143458 3.115582 1.097941 1.851509 0.000000 6 C 1.448910 2.157107 2.477466 3.473719 2.791486 7 H 2.157106 2.368585 3.404467 4.287703 3.864546 8 C 2.477467 3.404467 3.004029 4.100011 2.799265 9 H 2.791484 3.864543 2.799260 3.859240 2.207168 10 H 3.473720 4.287702 4.100012 5.194746 3.859248 11 C 3.518353 4.321461 3.486681 4.262037 3.161184 12 H 4.205822 5.133263 4.053315 4.885860 3.455473 13 H 3.569250 4.213979 3.925125 4.751918 3.824493 14 C 3.234190 3.941783 2.858627 3.357412 2.657704 15 H 3.017487 3.437335 2.803283 3.086319 3.012927 16 H 3.748802 4.517325 2.979737 3.288200 2.527760 6 7 8 9 10 6 C 0.000000 7 H 1.105098 0.000000 8 C 1.336141 2.115442 0.000000 9 H 2.143454 3.115579 1.097941 0.000000 10 H 2.130729 2.465805 1.097690 1.851510 0.000000 11 C 3.233958 3.941669 2.859119 2.658137 3.358466 12 H 3.747773 4.516160 2.979116 2.527576 3.287743 13 H 3.016962 3.436903 2.804274 3.013867 3.088444 14 C 3.519362 4.322843 3.487663 3.161502 4.263379 15 H 3.571112 4.216536 3.926826 3.825179 4.754182 16 H 4.206865 5.134628 4.053821 3.455277 4.886412 11 12 13 14 15 11 C 0.000000 12 H 1.098207 0.000000 13 H 1.098247 1.848024 0.000000 14 C 1.327289 2.131639 2.131416 0.000000 15 H 2.131420 3.120467 2.513995 1.098247 0.000000 16 H 2.131636 2.514766 3.120462 1.098207 1.848024 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0705550 2.7053503 1.8873017 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.0930925743 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.799780339893E-01 A.U. after 10 cycles Convg = 0.4566D-08 -V/T = 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.16D-02 Max=2.87D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.88D-03 Max=3.06D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.87D-04 Max=3.07D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.11D-05 Max=2.70D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.16D-06 Max=2.72D-05 LinEq1: Iter= 6 NonCon= 46 RMS=5.15D-07 Max=3.12D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.35D-08 Max=3.26D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.20D-09 Max=4.71D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001315210 0.000025758 0.000315841 2 1 0.000159186 -0.000007590 0.000091699 3 6 0.000728162 0.000028370 -0.000181402 4 1 0.000084461 -0.000000748 0.000000236 5 1 0.000009163 0.000017842 -0.000099740 6 6 0.001314515 -0.000001122 0.000315821 7 1 0.000158890 0.000010464 0.000091665 8 6 0.000726816 -0.000013704 -0.000181640 9 1 0.000009396 -0.000017466 -0.000099713 10 1 0.000084155 0.000002373 0.000000204 11 6 -0.001964764 -0.000030492 -0.000111731 12 1 -0.000213491 0.000003587 -0.000044688 13 1 -0.000118435 0.000005463 0.000029240 14 6 -0.001962361 -0.000007283 -0.000110800 15 1 -0.000117907 -0.000007923 0.000029486 16 1 -0.000212995 -0.000007527 -0.000044481 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964764 RMS 0.000515335 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 5.73607 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339058 0.736799 -0.249635 2 1 0 1.957008 1.202368 -1.038742 3 6 0 0.652538 1.508108 0.598192 4 1 0 0.680213 2.603787 0.537737 5 1 0 0.021442 1.103865 1.400577 6 6 0 1.352643 -0.712107 -0.249917 7 1 0 1.979353 -1.165697 -1.039092 8 6 0 0.680563 -1.496486 0.597488 9 1 0 0.041836 -1.104459 1.399894 10 1 0 0.728805 -2.591430 0.536624 11 6 0 -1.911479 -0.680844 -0.363481 12 1 0 -2.320023 -1.279337 0.461733 13 1 0 -1.486034 -1.269360 -1.187389 14 6 0 -1.924211 0.646262 -0.362114 15 1 0 -1.510160 1.244534 -1.184801 16 1 0 -2.344161 1.235101 0.464318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105127 0.000000 3 C 1.336053 2.115343 0.000000 4 H 2.130651 2.465657 1.097694 0.000000 5 H 2.143374 3.115509 1.097960 1.851550 0.000000 6 C 1.448970 2.157016 2.477659 3.473861 2.791770 7 H 2.157015 2.368171 3.404464 4.287559 3.864753 8 C 2.477660 3.404464 3.004726 4.100709 2.800218 9 H 2.791768 3.864749 2.800213 3.860302 2.208418 10 H 3.473862 4.287559 4.100710 5.195444 3.860308 11 C 3.548051 4.355188 3.505783 4.279937 3.167534 12 H 4.237891 5.167522 4.077326 4.907733 3.470380 13 H 3.589597 4.241000 3.933971 4.761298 3.821290 14 C 3.266462 3.978812 2.881771 3.380038 2.664967 15 H 3.041442 3.470499 2.815280 3.100393 3.008284 16 H 3.784724 4.556349 3.012085 3.320471 2.547524 6 7 8 9 10 6 C 0.000000 7 H 1.105128 0.000000 8 C 1.336053 2.115342 0.000000 9 H 2.143370 3.115506 1.097959 0.000000 10 H 2.130651 2.465657 1.097694 1.851552 0.000000 11 C 3.266247 3.978707 2.882259 2.665405 3.381070 12 H 3.783738 4.555220 3.011495 2.547372 3.320023 13 H 3.040966 3.470108 2.816295 3.009255 3.102516 14 C 3.549018 4.356525 3.506716 3.167813 4.281224 15 H 3.591392 4.243483 3.935608 3.821925 4.763495 16 H 4.238881 5.168834 4.077777 3.470133 4.908227 11 12 13 14 15 11 C 0.000000 12 H 1.098216 0.000000 13 H 1.098263 1.848037 0.000000 14 C 1.327168 2.131507 2.131358 0.000000 15 H 2.131362 3.120397 2.514011 1.098263 0.000000 16 H 2.131504 2.514555 3.120392 1.098216 1.848037 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0766730 2.6608528 1.8638544 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.8504318576 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.797055019865E-01 A.U. after 10 cycles Convg = 0.4783D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.14D-02 Max=2.86D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.85D-03 Max=3.20D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.83D-04 Max=3.04D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.06D-05 Max=2.68D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.12D-06 Max=2.68D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.14D-07 Max=3.09D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.31D-08 Max=3.27D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.21D-09 Max=4.76D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001267620 0.000029964 0.000316894 2 1 0.000152931 -0.000008374 0.000095821 3 6 0.000645923 0.000015809 -0.000219643 4 1 0.000073836 -0.000001005 -0.000004432 5 1 0.000006342 0.000017480 -0.000105195 6 6 0.001267184 -0.000006285 0.000316962 7 1 0.000152650 0.000011132 0.000095820 8 6 0.000644552 -0.000002768 -0.000219833 9 1 0.000006572 -0.000017175 -0.000105195 10 1 0.000073568 0.000002432 -0.000004447 11 6 -0.001836425 -0.000031918 -0.000074144 12 1 -0.000204070 0.000005106 -0.000046551 13 1 -0.000106671 0.000006896 0.000036654 14 6 -0.001834272 -0.000003317 -0.000073259 15 1 -0.000106158 -0.000009136 0.000036892 16 1 -0.000203583 -0.000008842 -0.000046345 ------------------------------------------------------------------- Cartesian Forces: Max 0.001836425 RMS 0.000485301 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 5.98551 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.352323 0.736949 -0.246319 2 1 0 1.978211 1.202373 -1.029270 3 6 0 0.659070 1.508486 0.595678 4 1 0 0.689168 2.604182 0.536646 5 1 0 0.018717 1.104424 1.390817 6 6 0 1.365902 -0.712009 -0.246601 7 1 0 2.000541 -1.165315 -1.029616 8 6 0 0.687085 -1.496732 0.594972 9 1 0 0.039110 -1.105050 1.390130 10 1 0 0.737738 -2.591649 0.535533 11 6 0 -1.930430 -0.680972 -0.364094 12 1 0 -2.346045 -1.279486 0.457581 13 1 0 -1.497601 -1.269482 -1.184178 14 6 0 -1.943137 0.646027 -0.362717 15 1 0 -1.521677 1.244422 -1.181569 16 1 0 -2.370135 1.234762 0.460185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105154 0.000000 3 C 1.335975 2.115253 0.000000 4 H 2.130579 2.465521 1.097698 0.000000 5 H 2.143306 3.115451 1.097982 1.851591 0.000000 6 C 1.449021 2.156931 2.477830 3.473984 2.792037 7 H 2.156930 2.367793 3.404458 4.287422 3.864950 8 C 2.477831 3.404458 3.005349 4.101330 2.801089 9 H 2.792034 3.864946 2.801084 3.861271 2.209568 10 H 3.473985 4.287421 4.101330 5.196058 3.861277 11 C 3.577826 4.389410 3.524258 4.297192 3.172778 12 H 4.270763 5.202840 4.101533 4.929670 3.485119 13 H 3.609350 4.267942 3.941601 4.769535 3.816444 14 C 3.298768 4.016314 2.904107 3.401802 2.670932 15 H 3.064653 3.503453 2.825596 3.112723 3.001597 16 H 3.821473 4.596481 3.044563 3.352684 2.567036 6 7 8 9 10 6 C 0.000000 7 H 1.105155 0.000000 8 C 1.335974 2.115252 0.000000 9 H 2.143302 3.115448 1.097982 0.000000 10 H 2.130579 2.465520 1.097698 1.851593 0.000000 11 C 3.298571 4.016222 2.904593 2.671373 3.402813 12 H 3.820530 4.595389 3.044003 2.566913 3.352248 13 H 3.064225 3.503104 2.826636 3.002596 3.114847 14 C 3.578754 4.390707 3.525146 3.173018 4.298429 15 H 3.611080 4.270356 3.943179 3.817029 4.771670 16 H 4.271701 5.204103 4.101929 3.484821 4.930109 11 12 13 14 15 11 C 0.000000 12 H 1.098228 0.000000 13 H 1.098282 1.848061 0.000000 14 C 1.327060 2.131390 2.131308 0.000000 15 H 2.131311 3.120338 2.514021 1.098282 0.000000 16 H 2.131387 2.514365 3.120334 1.098228 1.848061 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0836886 2.6179533 1.8409236 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.6155533440 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.794474214870E-01 A.U. after 10 cycles Convg = 0.4216D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.12D-02 Max=2.84D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.83D-03 Max=3.31D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.80D-04 Max=3.01D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.01D-05 Max=2.67D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.08D-06 Max=2.65D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.14D-07 Max=3.07D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.28D-08 Max=3.27D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.23D-09 Max=4.81D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001220537 0.000034156 0.000317347 2 1 0.000146358 -0.000009192 0.000099530 3 6 0.000577023 0.000005105 -0.000251634 4 1 0.000065093 -0.000001276 -0.000008178 5 1 0.000004601 0.000017341 -0.000110083 6 6 0.001220330 -0.000011417 0.000317487 7 1 0.000146084 0.000011835 0.000099562 8 6 0.000575637 0.000006576 -0.000251780 9 1 0.000004836 -0.000017087 -0.000110111 10 1 0.000064855 0.000002541 -0.000008180 11 6 -0.001722397 -0.000034075 -0.000042460 12 1 -0.000195831 0.000007017 -0.000049945 13 1 -0.000095914 0.000008733 0.000044782 14 6 -0.001720466 0.000001089 -0.000041613 15 1 -0.000095404 -0.000010778 0.000045015 16 1 -0.000195342 -0.000010569 -0.000049739 ------------------------------------------------------------------- Cartesian Forces: Max 0.001722397 RMS 0.000458816 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 6.23496 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.365787 0.737096 -0.242865 2 1 0 1.999984 1.202398 -1.019210 3 6 0 0.665195 1.508829 0.592741 4 1 0 0.697519 2.604538 0.535059 5 1 0 0.015364 1.104935 1.380275 6 6 0 1.379361 -0.711905 -0.243145 7 1 0 2.022302 -1.164943 -1.019550 8 6 0 0.693200 -1.496953 0.592034 9 1 0 0.035756 -1.105605 1.379582 10 1 0 0.746069 -2.591841 0.533947 11 6 0 -1.949149 -0.681104 -0.364411 12 1 0 -2.372728 -1.279650 0.453181 13 1 0 -1.508145 -1.269589 -1.180176 14 6 0 -1.961831 0.645801 -0.363024 15 1 0 -1.532173 1.244316 -1.177547 16 1 0 -2.396770 1.234428 0.455804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105180 0.000000 3 C 1.335905 2.115171 0.000000 4 H 2.130514 2.465393 1.097702 0.000000 5 H 2.143253 3.115404 1.098007 1.851631 0.000000 6 C 1.449065 2.156852 2.477983 3.474091 2.792290 7 H 2.156851 2.367447 3.404451 4.287290 3.865140 8 C 2.477984 3.404451 3.005913 4.101889 2.801893 9 H 2.792287 3.865136 2.801888 3.862164 2.210633 10 H 3.474091 4.287289 4.101889 5.196606 3.862169 11 C 3.607612 4.424025 3.542138 4.313855 3.176976 12 H 4.304445 5.239190 4.126024 4.951772 3.499819 13 H 3.628337 4.294602 3.947943 4.776594 3.809903 14 C 3.331038 4.054178 2.925674 3.422769 2.675668 15 H 3.086920 3.535953 2.834134 3.123260 2.992783 16 H 3.859056 4.637687 3.077284 3.384983 2.586466 6 7 8 9 10 6 C 0.000000 7 H 1.105180 0.000000 8 C 1.335904 2.115171 0.000000 9 H 2.143249 3.115401 1.098007 0.000000 10 H 2.130514 2.465393 1.097702 1.851632 0.000000 11 C 3.330860 4.054101 2.926159 2.676109 3.423765 12 H 3.858156 4.636635 3.076754 2.586369 3.384562 13 H 3.086540 3.535649 2.835198 2.993808 3.125388 14 C 3.608503 4.425284 3.542981 3.177176 4.315044 15 H 3.630005 4.296951 3.949463 3.810438 4.778671 16 H 4.305334 5.240406 4.126368 3.499471 4.952159 11 12 13 14 15 11 C 0.000000 12 H 1.098241 0.000000 13 H 1.098304 1.848096 0.000000 14 C 1.326966 2.131288 2.131264 0.000000 15 H 2.131267 3.120290 2.514022 1.098305 0.000000 16 H 2.131285 2.514195 3.120286 1.098241 1.848096 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0915590 2.5766114 1.8185164 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.3884335916 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.792020850151E-01 A.U. after 10 cycles Convg = 0.4621D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.10D-02 Max=2.83D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.81D-03 Max=3.38D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.76D-04 Max=2.99D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.97D-05 Max=2.65D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.05D-06 Max=2.62D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.14D-07 Max=3.03D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.24D-08 Max=3.27D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.24D-09 Max=4.85D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001174262 0.000038292 0.000317315 2 1 0.000139574 -0.000010027 0.000102899 3 6 0.000518245 -0.000004390 -0.000278976 4 1 0.000057732 -0.000001560 -0.000011251 5 1 0.000003711 0.000017332 -0.000114505 6 6 0.001174272 -0.000016464 0.000317522 7 1 0.000139302 0.000012549 0.000102961 8 6 0.000516841 0.000014912 -0.000279090 9 1 0.000003954 -0.000017111 -0.000114561 10 1 0.000057521 0.000002689 -0.000011239 11 6 -0.001619577 -0.000037172 -0.000015129 12 1 -0.000188401 0.000009442 -0.000055018 13 1 -0.000086104 0.000011091 0.000053987 14 6 -0.001617855 0.000006205 -0.000014316 15 1 -0.000085581 -0.000012965 0.000054216 16 1 -0.000187896 -0.000012822 -0.000054812 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619577 RMS 0.000435103 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 6.48441 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.379404 0.737242 -0.239283 2 1 0 2.022236 1.202442 -1.008588 3 6 0 0.670939 1.509144 0.589402 4 1 0 0.705323 2.604861 0.533013 5 1 0 0.011435 1.105403 1.368971 6 6 0 1.392972 -0.711797 -0.239560 7 1 0 2.044546 -1.164581 -1.008920 8 6 0 0.698936 -1.497151 0.588694 9 1 0 0.031822 -1.106128 1.368270 10 1 0 0.753855 -2.592010 0.531904 11 6 0 -1.967620 -0.681238 -0.364444 12 1 0 -2.400156 -1.279831 0.448431 13 1 0 -1.517525 -1.269682 -1.175296 14 6 0 -1.980278 0.645582 -0.363047 15 1 0 -1.541506 1.244216 -1.172645 16 1 0 -2.424151 1.234098 0.451074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105204 0.000000 3 C 1.335842 2.115098 0.000000 4 H 2.130453 2.465273 1.097706 0.000000 5 H 2.143212 3.115369 1.098035 1.851669 0.000000 6 C 1.449102 2.156777 2.478122 3.474184 2.792532 7 H 2.156777 2.367128 3.404443 4.287163 3.865324 8 C 2.478123 3.404443 3.006425 4.102395 2.802637 9 H 2.792528 3.865319 2.802633 3.862990 2.211625 10 H 3.474184 4.287164 4.102395 5.197098 3.862995 11 C 3.637351 4.458938 3.559437 4.329954 3.180169 12 H 4.338963 5.276565 4.150889 4.974132 3.514614 13 H 3.646376 4.320775 3.952899 4.782411 3.801584 14 C 3.363209 4.092301 2.946498 3.442985 2.679224 15 H 3.108038 3.567760 2.840759 3.131911 2.981729 16 H 3.897498 4.679954 3.110365 3.417501 2.605989 6 7 8 9 10 6 C 0.000000 7 H 1.105204 0.000000 8 C 1.335841 2.115098 0.000000 9 H 2.143209 3.115366 1.098034 0.000000 10 H 2.130453 2.465274 1.097706 1.851671 0.000000 11 C 3.363051 4.092242 2.946983 2.679664 3.443968 12 H 3.896642 4.678945 3.109867 2.605915 3.417099 13 H 3.107706 3.567503 2.841848 2.982776 3.134047 14 C 3.638206 4.460162 3.560239 3.180329 4.331100 15 H 3.647986 4.323063 3.954363 3.802069 4.784433 16 H 4.339806 5.277736 4.151184 3.514215 4.974471 11 12 13 14 15 11 C 0.000000 12 H 1.098256 0.000000 13 H 1.098331 1.848142 0.000000 14 C 1.326882 2.131200 2.131226 0.000000 15 H 2.131229 3.120254 2.514014 1.098332 0.000000 16 H 2.131197 2.514045 3.120250 1.098256 1.848142 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1002637 2.5367932 1.7966406 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.1691359496 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.789681164238E-01 A.U. after 10 cycles Convg = 0.4333D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.08D-02 Max=2.81D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.79D-03 Max=3.41D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.74D-04 Max=2.96D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.94D-05 Max=2.64D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.02D-06 Max=2.59D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.13D-07 Max=2.99D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.20D-08 Max=3.27D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.26D-09 Max=4.89D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001128960 0.000042356 0.000316923 2 1 0.000132655 -0.000010865 0.000105987 3 6 0.000467291 -0.000013034 -0.000302881 4 1 0.000051411 -0.000001851 -0.000013833 5 1 0.000003493 0.000017405 -0.000118543 6 6 0.001129168 -0.000021415 0.000317191 7 1 0.000132380 0.000013264 0.000106080 8 6 0.000465864 0.000022554 -0.000302970 9 1 0.000003748 -0.000017203 -0.000118629 10 1 0.000051221 0.000002862 -0.000013809 11 6 -0.001525705 -0.000041479 0.000008981 12 1 -0.000181420 0.000012538 -0.000062020 13 1 -0.000077271 0.000014120 0.000064675 14 6 -0.001524191 0.000012346 0.000009762 15 1 -0.000076720 -0.000015851 0.000064900 16 1 -0.000180884 -0.000015748 -0.000061813 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525705 RMS 0.000413627 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 6.73386 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.393128 0.737385 -0.235579 2 1 0 2.044883 1.202501 -0.997424 3 6 0 0.676322 1.509432 0.585674 4 1 0 0.712618 2.605155 0.530535 5 1 0 0.006972 1.105831 1.356921 6 6 0 1.406693 -0.711686 -0.235853 7 1 0 2.067188 -1.164228 -0.997744 8 6 0 0.704310 -1.497330 0.584965 9 1 0 0.027352 -1.106621 1.356210 10 1 0 0.761135 -2.592160 0.529430 11 6 0 -1.985825 -0.681375 -0.364200 12 1 0 -2.428426 -1.280029 0.443218 13 1 0 -1.525586 -1.269758 -1.169425 14 6 0 -1.998459 0.645372 -0.362793 15 1 0 -1.549520 1.244123 -1.166754 16 1 0 -2.452375 1.233771 0.445880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105226 0.000000 3 C 1.335786 2.115033 0.000000 4 H 2.130396 2.465162 1.097709 0.000000 5 H 2.143184 3.115344 1.098064 1.851708 0.000000 6 C 1.449135 2.156708 2.478248 3.474266 2.792762 7 H 2.156707 2.366834 3.404435 4.287043 3.865502 8 C 2.478249 3.404435 3.006892 4.102854 2.803327 9 H 2.792758 3.865497 2.803323 3.863755 2.212546 10 H 3.474266 4.287044 4.102854 5.197541 3.863760 11 C 3.666980 4.494059 3.576161 4.345506 3.182389 12 H 4.374357 5.314969 4.176224 4.996843 3.529638 13 H 3.663275 4.346251 3.956346 4.786896 3.791382 14 C 3.395218 4.130589 2.966588 3.462473 2.681639 15 H 3.127786 3.598630 2.845306 3.138545 2.968287 16 H 3.936836 4.723287 3.143927 3.450368 2.625786 6 7 8 9 10 6 C 0.000000 7 H 1.105226 0.000000 8 C 1.335785 2.115033 0.000000 9 H 2.143180 3.115341 1.098064 0.000000 10 H 2.130396 2.465162 1.097709 1.851710 0.000000 11 C 3.395080 4.130550 2.967073 2.682075 3.463447 12 H 3.936025 4.722323 3.143461 2.625733 3.449988 13 H 3.127501 3.598422 2.846421 2.969354 3.140692 14 C 3.667803 4.495253 3.576922 3.182508 4.346611 15 H 3.664828 4.348482 3.957756 3.791816 4.788866 16 H 4.375154 5.316099 4.176472 3.529190 4.997137 11 12 13 14 15 11 C 0.000000 12 H 1.098274 0.000000 13 H 1.098363 1.848200 0.000000 14 C 1.326808 2.131125 2.131194 0.000000 15 H 2.131197 3.120229 2.513997 1.098364 0.000000 16 H 2.131123 2.513916 3.120226 1.098274 1.848200 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1097980 2.4984746 1.7753060 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9578173537 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.787443559911E-01 A.U. after 10 cycles Convg = 0.4413D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.07D-02 Max=2.80D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.77D-03 Max=3.43D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.71D-04 Max=2.95D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.91D-05 Max=2.63D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.99D-06 Max=2.56D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.13D-07 Max=2.97D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.16D-08 Max=3.27D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.28D-09 Max=4.93D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001084721 0.000046347 0.000316278 2 1 0.000125655 -0.000011697 0.000108833 3 6 0.000422534 -0.000021030 -0.000324242 4 1 0.000045893 -0.000002142 -0.000016060 5 1 0.000003815 0.000017527 -0.000122244 6 6 0.001085115 -0.000026267 0.000316603 7 1 0.000125375 0.000013974 0.000108961 8 6 0.000421075 0.000029674 -0.000324317 9 1 0.000004083 -0.000017335 -0.000122362 10 1 0.000045721 0.000003052 -0.000016024 11 6 -0.001439156 -0.000047333 0.000030686 12 1 -0.000174513 0.000016505 -0.000071300 13 1 -0.000069563 0.000018017 0.000077313 14 6 -0.001437860 0.000019883 0.000031438 15 1 -0.000068966 -0.000019633 0.000077534 16 1 -0.000173928 -0.000019541 -0.000071094 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439156 RMS 0.000394031 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 6.98329 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406917 0.737528 -0.231765 2 1 0 2.067845 1.202575 -0.985738 3 6 0 0.681357 1.509696 0.581567 4 1 0 0.719433 2.605422 0.527643 5 1 0 0.002014 1.106220 1.344140 6 6 0 1.420480 -0.711572 -0.232034 7 1 0 2.090149 -1.163884 -0.986043 8 6 0 0.709336 -1.497491 0.580857 9 1 0 0.022386 -1.107084 1.343417 10 1 0 0.767937 -2.592292 0.526544 11 6 0 -2.003738 -0.681513 -0.363682 12 1 0 -2.457638 -1.280244 0.437410 13 1 0 -1.532159 -1.269816 -1.162432 14 6 0 -2.016347 0.645168 -0.362264 15 1 0 -1.556047 1.244038 -1.159739 16 1 0 -2.481541 1.233447 0.440093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105247 0.000000 3 C 1.335735 2.114974 0.000000 4 H 2.130343 2.465059 1.097713 0.000000 5 H 2.143166 3.115328 1.098097 1.851746 0.000000 6 C 1.449163 2.156643 2.478362 3.474338 2.792980 7 H 2.156643 2.366564 3.404427 4.286930 3.865674 8 C 2.478363 3.404427 3.007317 4.103270 2.803964 9 H 2.792976 3.865669 2.803961 3.864461 2.213399 10 H 3.474338 4.286930 4.103270 5.197940 3.864465 11 C 3.696436 4.529296 3.592301 4.360511 3.183659 12 H 4.410667 5.354413 4.202123 5.019992 3.545034 13 H 3.678823 4.370809 3.958140 4.789936 3.779171 14 C 3.426996 4.168939 2.985939 3.481238 2.682940 15 H 3.145926 3.628304 2.847578 3.142998 2.952281 16 H 3.977114 4.767689 3.178090 3.483707 2.646042 6 7 8 9 10 6 C 0.000000 7 H 1.105247 0.000000 8 C 1.335735 2.114974 0.000000 9 H 2.143162 3.115326 1.098096 0.000000 10 H 2.130343 2.465059 1.097713 1.851748 0.000000 11 C 3.426879 4.168923 2.986427 2.683370 3.482206 12 H 3.976348 4.766773 3.177656 2.646006 3.483353 13 H 3.145689 3.628147 2.848718 2.953366 3.145159 14 C 3.697227 4.530462 3.593024 3.183735 4.361579 15 H 3.680321 4.372986 3.959498 3.779553 4.791856 16 H 4.411420 5.355503 4.202325 3.544536 5.020245 11 12 13 14 15 11 C 0.000000 12 H 1.098296 0.000000 13 H 1.098402 1.848273 0.000000 14 C 1.326742 2.131063 2.131167 0.000000 15 H 2.131169 3.120217 2.513969 1.098403 0.000000 16 H 2.131062 2.513807 3.120214 1.098295 1.848273 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1201665 2.4616445 1.7545272 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7547400369 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.785297929885E-01 A.U. after 10 cycles Convg = 0.5774D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.05D-02 Max=2.78D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.75D-03 Max=3.44D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.69D-04 Max=2.93D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.88D-05 Max=2.62D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.97D-06 Max=2.53D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.13D-07 Max=2.97D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.11D-08 Max=3.27D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.30D-09 Max=4.97D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001041595 0.000050244 0.000315425 2 1 0.000118629 -0.000012512 0.000111443 3 6 0.000382874 -0.000028478 -0.000343652 4 1 0.000041013 -0.000002426 -0.000018031 5 1 0.000004563 0.000017670 -0.000125604 6 6 0.001042166 -0.000031001 0.000315809 7 1 0.000118339 0.000014668 0.000111607 8 6 0.000381372 0.000036350 -0.000343723 9 1 0.000004847 -0.000017480 -0.000125760 10 1 0.000040856 0.000003246 -0.000017984 11 6 -0.001358809 -0.000055147 0.000050545 12 1 -0.000167252 0.000021583 -0.000083299 13 1 -0.000063253 0.000023019 0.000092417 14 6 -0.001357755 0.000029251 0.000051267 15 1 -0.000062587 -0.000024558 0.000092633 16 1 -0.000166598 -0.000024430 -0.000083095 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358809 RMS 0.000376096 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 7.23269 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420727 0.737668 -0.227847 2 1 0 2.091037 1.202662 -0.973555 3 6 0 0.686053 1.509936 0.577090 4 1 0 0.725786 2.605664 0.524350 5 1 0 -0.003393 1.106572 1.330650 6 6 0 1.434290 -0.711457 -0.228112 7 1 0 2.113344 -1.163548 -0.973842 8 6 0 0.714024 -1.497635 0.576380 9 1 0 0.016966 -1.107519 1.329912 10 1 0 0.774279 -2.592408 0.523259 11 6 0 -2.021328 -0.681652 -0.362890 12 1 0 -2.487892 -1.280479 0.430856 13 1 0 -1.537070 -1.269853 -1.154158 14 6 0 -2.033915 0.644972 -0.361462 15 1 0 -1.560913 1.243962 -1.151445 16 1 0 -2.511751 1.233125 0.433558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105267 0.000000 3 C 1.335690 2.114922 0.000000 4 H 2.130293 2.464963 1.097716 0.000000 5 H 2.143157 3.115323 1.098131 1.851783 0.000000 6 C 1.449188 2.156584 2.478466 3.474401 2.793188 7 H 2.156583 2.366316 3.404419 4.286823 3.865838 8 C 2.478466 3.404419 3.007701 4.103646 2.804551 9 H 2.793184 3.865833 2.804548 3.865111 2.214184 10 H 3.474401 4.286824 4.103645 5.198298 3.865114 11 C 3.725648 4.564548 3.607843 4.374960 3.184004 12 H 4.447934 5.394901 4.228679 5.043667 3.560951 13 H 3.692799 4.394214 3.958121 4.791403 3.764815 14 C 3.458468 4.207244 3.004541 3.499275 2.683157 15 H 3.162206 3.656514 2.847356 3.145078 2.933520 16 H 4.018373 4.813164 3.212970 3.517634 2.666955 6 7 8 9 10 6 C 0.000000 7 H 1.105267 0.000000 8 C 1.335689 2.114923 0.000000 9 H 2.143154 3.115320 1.098131 0.000000 10 H 2.130294 2.464964 1.097716 1.851785 0.000000 11 C 3.458374 4.207256 3.005031 2.683577 3.500238 12 H 4.017653 4.812299 3.212570 2.666933 3.517309 13 H 3.162017 3.656411 2.848521 2.934618 3.147256 14 C 3.726409 4.565689 3.608529 3.184035 4.375993 15 H 3.694245 4.396341 3.959429 3.765142 4.793276 16 H 4.448645 5.395954 4.228839 3.560404 5.043882 11 12 13 14 15 11 C 0.000000 12 H 1.098321 0.000000 13 H 1.098449 1.848362 0.000000 14 C 1.326685 2.131015 2.131145 0.000000 15 H 2.131147 3.120219 2.513929 1.098450 0.000000 16 H 2.131013 2.513719 3.120216 1.098321 1.848363 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1313782 2.4262997 1.7343218 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5602375691 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.783234888485E-01 A.U. after 10 cycles Convg = 0.6340D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.04D-02 Max=2.77D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.73D-03 Max=3.43D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.66D-04 Max=2.91D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.85D-05 Max=2.61D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.95D-06 Max=2.50D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.12D-07 Max=2.97D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.07D-08 Max=3.27D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.32D-09 Max=5.00D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000999617 0.000054000 0.000314355 2 1 0.000111627 -0.000013292 0.000113777 3 6 0.000347605 -0.000035400 -0.000361439 4 1 0.000036661 -0.000002695 -0.000019810 5 1 0.000005649 0.000017799 -0.000128561 6 6 0.001000357 -0.000035570 0.000314802 7 1 0.000111325 0.000015330 0.000113981 8 6 0.000346047 0.000042592 -0.000361521 9 1 0.000005950 -0.000017605 -0.000128759 10 1 0.000036518 0.000003436 -0.000019753 11 6 -0.001283926 -0.000065417 0.000068902 12 1 -0.000159122 0.000028062 -0.000098529 13 1 -0.000058769 0.000029410 0.000110544 14 6 -0.001283156 0.000040960 0.000069592 15 1 -0.000058010 -0.000030915 0.000110750 16 1 -0.000158373 -0.000030696 -0.000098330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283926 RMS 0.000359706 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 7.48213 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.434518 0.737808 -0.223837 2 1 0 2.114377 1.202761 -0.960902 3 6 0 0.690422 1.510154 0.572254 4 1 0 0.731694 2.605883 0.520669 5 1 0 -0.009202 1.106886 1.316481 6 6 0 1.448081 -0.711340 -0.224095 7 1 0 2.136691 -1.163222 -0.961166 8 6 0 0.718385 -1.497764 0.571543 9 1 0 0.011142 -1.107924 1.315723 10 1 0 0.780178 -2.592510 0.519587 11 6 0 -2.038571 -0.681791 -0.361828 12 1 0 -2.519297 -1.280732 0.423377 13 1 0 -1.540149 -1.269868 -1.144424 14 6 0 -2.051135 0.644783 -0.360389 15 1 0 -1.563947 1.243894 -1.141691 16 1 0 -2.543112 1.232805 0.426099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105285 0.000000 3 C 1.335649 2.114877 0.000000 4 H 2.130248 2.464876 1.097719 0.000000 5 H 2.143158 3.115325 1.098167 1.851819 0.000000 6 C 1.449211 2.156529 2.478559 3.474457 2.793384 7 H 2.156529 2.366089 3.404411 4.286724 3.865996 8 C 2.478559 3.404411 3.008047 4.103983 2.805088 9 H 2.793380 3.865991 2.805085 3.865704 2.214904 10 H 3.474457 4.286725 4.103983 5.198619 3.865707 11 C 3.754550 4.599717 3.622780 4.388846 3.183461 12 H 4.486206 5.436442 4.255997 5.067957 3.577560 13 H 3.704981 4.416235 3.956128 4.791163 3.748174 14 C 3.489567 4.245402 3.022387 3.516576 2.682335 15 H 3.176378 3.682994 2.844413 3.144587 2.911806 16 H 4.060662 4.859719 3.248696 3.552272 2.688742 6 7 8 9 10 6 C 0.000000 7 H 1.105285 0.000000 8 C 1.335649 2.114877 0.000000 9 H 2.143154 3.115323 1.098167 0.000000 10 H 2.130248 2.464877 1.097719 1.851822 0.000000 11 C 3.489496 4.245444 3.022879 2.682739 3.517539 12 H 4.059990 4.858909 3.248329 2.688730 3.551979 13 H 3.176236 3.682948 2.845603 2.912912 3.146781 14 C 3.755284 4.600837 3.623430 3.183445 4.389847 15 H 3.706378 4.418317 3.957385 3.748445 4.792991 16 H 4.486878 5.437463 4.256116 3.576962 5.068139 11 12 13 14 15 11 C 0.000000 12 H 1.098351 0.000000 13 H 1.098506 1.848472 0.000000 14 C 1.326635 2.130980 2.131128 0.000000 15 H 2.131130 3.120235 2.513876 1.098507 0.000000 16 H 2.130979 2.513652 3.120232 1.098351 1.848473 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1434455 2.3924271 1.7147009 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.3746011015 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.781244576978E-01 A.U. after 10 cycles Convg = 0.7599D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.02D-02 Max=2.75D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.72D-03 Max=3.42D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.65D-04 Max=2.90D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.83D-05 Max=2.60D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.93D-06 Max=2.50D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.11D-07 Max=2.96D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.01D-08 Max=3.26D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.34D-09 Max=5.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000958765 0.000057563 0.000312993 2 1 0.000104676 -0.000014017 0.000115770 3 6 0.000316365 -0.000041795 -0.000377672 4 1 0.000032766 -0.000002942 -0.000021442 5 1 0.000007027 0.000017884 -0.000131007 6 6 0.000959665 -0.000039926 0.000313509 7 1 0.000104360 0.000015941 0.000116021 8 6 0.000314740 0.000048392 -0.000377781 9 1 0.000007347 -0.000017683 -0.000131257 10 1 0.000032633 0.000003612 -0.000021375 11 6 -0.001214068 -0.000078738 0.000085900 12 1 -0.000149459 0.000036289 -0.000117578 13 1 -0.000056739 0.000037530 0.000132283 14 6 -0.001213639 0.000055617 0.000086554 15 1 -0.000055854 -0.000039056 0.000132473 16 1 -0.000148585 -0.000038670 -0.000117390 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214068 RMS 0.000344828 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 7.73157 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448236 0.737945 -0.219748 2 1 0 2.137753 1.202871 -0.947830 3 6 0 0.694477 1.510351 0.567079 4 1 0 0.737168 2.606080 0.516613 5 1 0 -0.015340 1.107164 1.301691 6 6 0 1.461800 -0.711223 -0.219999 7 1 0 2.160079 -1.162907 -0.948066 8 6 0 0.722431 -1.497877 0.566365 9 1 0 0.004985 -1.108300 1.300909 10 1 0 0.785646 -2.592598 0.515541 11 6 0 -2.055429 -0.681930 -0.360499 12 1 0 -2.551924 -1.281007 0.414778 13 1 0 -1.541242 -1.269857 -1.133041 14 6 0 -2.067971 0.644601 -0.359050 15 1 0 -1.564998 1.243834 -1.130289 16 1 0 -2.575695 1.232487 0.417519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105302 0.000000 3 C 1.335613 2.114838 0.000000 4 H 2.130205 2.464798 1.097722 0.000000 5 H 2.143165 3.115335 1.098205 1.851855 0.000000 6 C 1.449232 2.156480 2.478642 3.474506 2.793567 7 H 2.156480 2.365883 3.404403 4.286633 3.866145 8 C 2.478643 3.404403 3.008357 4.104285 2.805575 9 H 2.793563 3.866140 2.805572 3.866242 2.215557 10 H 3.474506 4.286634 4.104285 5.198904 3.866245 11 C 3.783058 4.634674 3.637097 4.402151 3.182090 12 H 4.525491 5.478997 4.284155 5.092930 3.595028 13 H 3.715152 4.436630 3.952012 4.789092 3.729145 14 C 3.520203 4.283274 3.039466 3.533128 2.680545 15 H 3.188195 3.707470 2.838540 3.141332 2.886978 16 H 4.103987 4.907306 3.285362 3.587707 2.711620 6 7 8 9 10 6 C 0.000000 7 H 1.105302 0.000000 8 C 1.335612 2.114838 0.000000 9 H 2.143162 3.115334 1.098205 0.000000 10 H 2.130205 2.464798 1.097722 1.851857 0.000000 11 C 3.520156 4.283349 3.039960 2.680928 3.534092 12 H 4.103361 4.906553 3.285028 2.711612 3.587449 13 H 3.188100 3.707483 2.839752 2.888084 3.143544 14 C 3.783765 4.635777 3.637712 3.182023 4.403123 15 H 3.716501 4.438671 3.953219 3.729356 4.790875 16 H 4.526125 5.479990 4.284236 3.594380 5.093083 11 12 13 14 15 11 C 0.000000 12 H 1.098387 0.000000 13 H 1.098575 1.848606 0.000000 14 C 1.326590 2.130958 2.131115 0.000000 15 H 2.131118 3.120268 2.513804 1.098577 0.000000 16 H 2.130957 2.513607 3.120265 1.098387 1.848607 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1563637 2.3600316 1.6956875 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1982194104 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.779318586763E-01 A.U. after 10 cycles Convg = 0.7891D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=2.73D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.70D-03 Max=3.40D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.63D-04 Max=2.89D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.81D-05 Max=2.59D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.92D-06 Max=2.49D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.10D-07 Max=2.95D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.96D-08 Max=3.26D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.36D-09 Max=5.06D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000919062 0.000060731 0.000311102 2 1 0.000097899 -0.000014627 0.000117208 3 6 0.000289091 -0.000047461 -0.000392046 4 1 0.000029298 -0.000003149 -0.000022943 5 1 0.000008560 0.000017846 -0.000132653 6 6 0.000920113 -0.000043868 0.000311696 7 1 0.000097566 0.000016442 0.000117514 8 6 0.000287386 0.000053548 -0.000392204 9 1 0.000008898 -0.000017636 -0.000132965 10 1 0.000029174 0.000003757 -0.000022864 11 6 -0.001149125 -0.000095565 0.000101463 12 1 -0.000137555 0.000046537 -0.000140819 13 1 -0.000057890 0.000047634 0.000157960 14 6 -0.001149113 0.000073678 0.000102078 15 1 -0.000056843 -0.000049250 0.000158123 16 1 -0.000136520 -0.000048615 -0.000140651 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149125 RMS 0.000331498 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 7.98101 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.461828 0.738081 -0.215601 2 1 0 2.161042 1.202991 -0.934408 3 6 0 0.698239 1.510527 0.561594 4 1 0 0.742226 2.606257 0.512204 5 1 0 -0.021712 1.107406 1.286371 6 6 0 1.475395 -0.711107 -0.215843 7 1 0 2.183386 -1.162602 -0.934610 8 6 0 0.726185 -1.497975 0.560877 9 1 0 -0.001411 -1.108643 1.285559 10 1 0 0.790699 -2.592673 0.511144 11 6 0 -2.071876 -0.682067 -0.358917 12 1 0 -2.585816 -1.281302 0.404843 13 1 0 -1.540246 -1.269818 -1.119817 14 6 0 -2.084397 0.644425 -0.357459 15 1 0 -1.563961 1.243781 -1.117047 16 1 0 -2.609548 1.232171 0.407602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105316 0.000000 3 C 1.335580 2.114803 0.000000 4 H 2.130166 2.464728 1.097724 0.000000 5 H 2.143179 3.115351 1.098244 1.851888 0.000000 6 C 1.449252 2.156436 2.478717 3.474550 2.793737 7 H 2.156436 2.365698 3.404395 4.286550 3.866284 8 C 2.478717 3.404396 3.008632 4.104552 2.806011 9 H 2.793733 3.866279 2.806009 3.866724 2.216142 10 H 3.474550 4.286551 4.104551 5.199156 3.866726 11 C 3.811093 4.669286 3.650801 4.414872 3.179994 12 H 4.565773 5.522497 4.313224 5.118643 3.613537 13 H 3.723132 4.455187 3.945665 4.785094 3.707678 14 C 3.550297 4.320720 3.055791 3.548929 2.677910 15 H 3.197458 3.729701 2.829583 3.135171 2.858942 16 H 4.148326 4.955842 3.323048 3.624009 2.735817 6 7 8 9 10 6 C 0.000000 7 H 1.105317 0.000000 8 C 1.335579 2.114804 0.000000 9 H 2.143176 3.115350 1.098244 0.000000 10 H 2.130166 2.464729 1.097724 1.851891 0.000000 11 C 3.550274 4.320833 3.056284 2.678264 3.549896 12 H 4.147748 4.955150 3.322746 2.735803 3.623789 13 H 3.197408 3.729776 2.830812 2.860039 3.137401 14 C 3.811777 4.670377 3.651382 3.179873 4.415819 15 H 3.724438 4.457193 3.946824 3.707827 4.786837 16 H 4.566374 5.523467 4.313270 3.612837 5.118772 11 12 13 14 15 11 C 0.000000 12 H 1.098429 0.000000 13 H 1.098659 1.848767 0.000000 14 C 1.326552 2.130951 2.131107 0.000000 15 H 2.131109 3.120318 2.513712 1.098661 0.000000 16 H 2.130950 2.513586 3.120315 1.098429 1.848768 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1701104 2.3290961 1.6772951 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0313153498 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.777448376399E-01 A.U. after 10 cycles Convg = 0.8338D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.99D-02 Max=2.71D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.69D-03 Max=3.38D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.61D-04 Max=2.88D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.79D-05 Max=2.59D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.90D-06 Max=2.48D-05 LinEq1: Iter= 6 NonCon= 44 RMS=5.08D-07 Max=2.94D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.90D-08 Max=3.25D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.39D-09 Max=5.08D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000880465 0.000063306 0.000308358 2 1 0.000091378 -0.000015064 0.000117863 3 6 0.000266029 -0.000052203 -0.000403922 4 1 0.000026254 -0.000003300 -0.000024299 5 1 0.000010173 0.000017616 -0.000133182 6 6 0.000881654 -0.000047200 0.000309046 7 1 0.000091026 0.000016778 0.000118233 8 6 0.000264234 0.000057869 -0.000404157 9 1 0.000010529 -0.000017399 -0.000133564 10 1 0.000026137 0.000003855 -0.000024212 11 6 -0.001089241 -0.000116273 0.000115290 12 1 -0.000122587 0.000059036 -0.000168421 13 1 -0.000063107 0.000059922 0.000187635 14 6 -0.001089736 0.000095517 0.000115861 15 1 -0.000061858 -0.000061711 0.000187757 16 1 -0.000121350 -0.000060747 -0.000168285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089736 RMS 0.000319802 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 8.23045 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.475239 0.738215 -0.211419 2 1 0 2.184106 1.203119 -0.920732 3 6 0 0.701748 1.510683 0.555846 4 1 0 0.746896 2.606414 0.507474 5 1 0 -0.028188 1.107611 1.270654 6 6 0 1.488811 -0.710992 -0.211651 7 1 0 2.206472 -1.162310 -0.920895 8 6 0 0.729683 -1.498058 0.555125 9 1 0 -0.007917 -1.108953 1.269804 10 1 0 0.795366 -2.592736 0.506427 11 6 0 -2.087900 -0.682202 -0.357106 12 1 0 -2.620970 -1.281619 0.393353 13 1 0 -1.537140 -1.269749 -1.104582 14 6 0 -2.100402 0.644256 -0.355641 15 1 0 -1.560817 1.243731 -1.101798 16 1 0 -2.644664 1.231858 0.396127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105329 0.000000 3 C 1.335550 2.114773 0.000000 4 H 2.130131 2.464666 1.097727 0.000000 5 H 2.143196 3.115371 1.098282 1.851920 0.000000 6 C 1.449271 2.156398 2.478782 3.474588 2.793892 7 H 2.156397 2.365534 3.404387 4.286476 3.866411 8 C 2.478782 3.404388 3.008871 4.104785 2.806397 9 H 2.793887 3.866405 2.806396 3.867149 2.216657 10 H 3.474588 4.286477 4.104784 5.199375 3.867150 11 C 3.838590 4.703418 3.663927 4.427027 3.177334 12 H 4.606996 5.566821 4.343249 5.145128 3.633263 13 H 3.728818 4.471749 3.937060 4.779140 3.683819 14 C 3.579782 4.357598 3.071408 3.564006 2.674622 15 H 3.204054 3.749517 2.817490 3.126052 2.827721 16 H 4.193614 5.005193 3.361804 3.661213 2.761554 6 7 8 9 10 6 C 0.000000 7 H 1.105329 0.000000 8 C 1.335549 2.114774 0.000000 9 H 2.143193 3.115370 1.098282 0.000000 10 H 2.130131 2.464667 1.097727 1.851923 0.000000 11 C 3.579783 4.357751 3.071899 2.674936 3.564976 12 H 4.193083 5.004566 3.361532 2.761526 3.661034 13 H 3.204046 3.749655 2.818730 2.828796 3.128295 14 C 3.839255 4.704503 3.664476 3.177154 4.427950 15 H 3.730086 4.473726 3.938172 3.683900 4.780844 16 H 4.607567 5.567774 4.343264 3.632512 5.145240 11 12 13 14 15 11 C 0.000000 12 H 1.098478 0.000000 13 H 1.098758 1.848957 0.000000 14 C 1.326518 2.130957 2.131101 0.000000 15 H 2.131104 3.120384 2.513593 1.098760 0.000000 16 H 2.130956 2.513590 3.120381 1.098478 1.848958 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1846317 2.2995736 1.6595250 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8738548354 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.775626157461E-01 A.U. after 10 cycles Convg = 0.8452D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.98D-02 Max=2.69D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.67D-03 Max=3.36D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.60D-04 Max=2.86D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.77D-05 Max=2.58D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.89D-06 Max=2.48D-05 LinEq1: Iter= 6 NonCon= 44 RMS=5.06D-07 Max=2.92D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.90D-08 Max=3.24D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.41D-09 Max=5.09D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000842913 0.000065011 0.000304293 2 1 0.000085222 -0.000015255 0.000117420 3 6 0.000247684 -0.000055735 -0.000412238 4 1 0.000023663 -0.000003378 -0.000025469 5 1 0.000011778 0.000017110 -0.000132171 6 6 0.000844221 -0.000049648 0.000305087 7 1 0.000084853 0.000016877 0.000117862 8 6 0.000245796 0.000061077 -0.000412582 9 1 0.000012146 -0.000016888 -0.000132635 10 1 0.000023553 0.000003888 -0.000025373 11 6 -0.001034816 -0.000140836 0.000126835 12 1 -0.000103791 0.000073793 -0.000199983 13 1 -0.000073241 0.000074359 0.000220718 14 6 -0.001035920 0.000121105 0.000127352 15 1 -0.000071748 -0.000076412 0.000220779 16 1 -0.000102312 -0.000075069 -0.000199896 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035920 RMS 0.000309830 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 8.47989 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.488422 0.738346 -0.207231 2 1 0 2.206791 1.203253 -0.906931 3 6 0 0.705062 1.510821 0.549902 4 1 0 0.751226 2.606552 0.502469 5 1 0 -0.034597 1.107781 1.254721 6 6 0 1.501999 -0.710879 -0.207450 7 1 0 2.229187 -1.162031 -0.907045 8 6 0 0.732986 -1.498126 0.549174 9 1 0 -0.014363 -1.109227 1.253825 10 1 0 0.799695 -2.592786 0.501437 11 6 0 -2.103513 -0.682336 -0.355104 12 1 0 -2.657313 -1.281957 0.380104 13 1 0 -1.532026 -1.269648 -1.087216 14 6 0 -2.115997 0.644092 -0.353633 15 1 0 -1.555670 1.243682 -1.084420 16 1 0 -2.680973 1.231550 0.382890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105338 0.000000 3 C 1.335522 2.114746 0.000000 4 H 2.130099 2.464614 1.097729 0.000000 5 H 2.143215 3.115392 1.098319 1.851949 0.000000 6 C 1.449289 2.156365 2.478839 3.474622 2.794028 7 H 2.156364 2.365390 3.404378 4.286411 3.866522 8 C 2.478839 3.404379 3.009077 4.104984 2.806730 9 H 2.794024 3.866517 2.806729 3.867515 2.217100 10 H 3.474622 4.286412 4.104984 5.199564 3.867515 11 C 3.865514 4.736948 3.676556 4.438665 3.174345 12 H 4.649054 5.611794 4.374243 5.172390 3.654373 13 H 3.732227 4.486257 3.926286 4.771296 3.657749 14 C 3.608622 4.393779 3.086416 3.578425 2.670961 15 H 3.208009 3.766862 2.802371 3.114066 2.793513 16 H 4.239734 5.055164 3.401635 3.699314 2.789035 6 7 8 9 10 6 C 0.000000 7 H 1.105339 0.000000 8 C 1.335522 2.114747 0.000000 9 H 2.143212 3.115392 1.098320 0.000000 10 H 2.130099 2.464615 1.097729 1.851952 0.000000 11 C 3.608647 4.393977 3.086901 2.671224 3.579399 12 H 4.239248 5.054604 3.401388 2.788980 3.699175 13 H 3.208040 3.767064 2.803614 2.794550 3.116317 14 C 3.866162 4.738035 3.677073 3.174100 4.439570 15 H 3.733461 4.488214 3.927352 3.657759 4.772963 16 H 4.649601 5.612739 4.374231 3.653570 5.172490 11 12 13 14 15 11 C 0.000000 12 H 1.098531 0.000000 13 H 1.098872 1.849175 0.000000 14 C 1.326488 2.130976 2.131096 0.000000 15 H 2.131098 3.120465 2.513443 1.098874 0.000000 16 H 2.130975 2.513620 3.120462 1.098531 1.849176 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1998314 2.2713678 1.6423570 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7253701691 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.773845651707E-01 A.U. after 10 cycles Convg = 0.8573D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.97D-02 Max=2.68D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.66D-03 Max=3.33D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.58D-04 Max=2.85D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.76D-05 Max=2.58D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.88D-06 Max=2.47D-05 LinEq1: Iter= 6 NonCon= 44 RMS=5.04D-07 Max=2.90D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.92D-08 Max=3.24D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.43D-09 Max=5.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000806301 0.000065556 0.000298328 2 1 0.000079534 -0.000015124 0.000115531 3 6 0.000234797 -0.000057756 -0.000415531 4 1 0.000021587 -0.000003367 -0.000026368 5 1 0.000013305 0.000016255 -0.000129170 6 6 0.000807701 -0.000050927 0.000299239 7 1 0.000079150 0.000016667 0.000116054 8 6 0.000232817 0.000062883 -0.000416019 9 1 0.000013682 -0.000016031 -0.000129724 10 1 0.000021480 0.000003841 -0.000026266 11 6 -0.000986487 -0.000168592 0.000135294 12 1 -0.000080673 0.000090459 -0.000234235 13 1 -0.000088877 0.000090516 0.000255676 14 6 -0.000988299 0.000149766 0.000135751 15 1 -0.000087103 -0.000092927 0.000255655 16 1 -0.000078915 -0.000091219 -0.000234216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000988299 RMS 0.000301608 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 8.72933 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.501339 0.738475 -0.203069 2 1 0 2.228948 1.203394 -0.893158 3 6 0 0.708268 1.510940 0.543849 4 1 0 0.755288 2.606672 0.497256 5 1 0 -0.040728 1.107915 1.238800 6 6 0 1.514924 -0.710769 -0.203273 7 1 0 2.251382 -1.161768 -0.893215 8 6 0 0.736179 -1.498178 0.543112 9 1 0 -0.020540 -1.109460 1.237849 10 1 0 0.803756 -2.592823 0.496238 11 6 0 -2.118766 -0.682468 -0.352968 12 1 0 -2.694693 -1.282314 0.364935 13 1 0 -1.525170 -1.269517 -1.067683 14 6 0 -2.131235 0.643934 -0.351492 15 1 0 -1.548787 1.243629 -1.064882 16 1 0 -2.718325 1.231248 0.367729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105345 0.000000 3 C 1.335496 2.114721 0.000000 4 H 2.130072 2.464572 1.097730 0.000000 5 H 2.143232 3.115413 1.098354 1.851974 0.000000 6 C 1.449308 2.156337 2.478886 3.474651 2.794144 7 H 2.156337 2.365268 3.404367 4.286355 3.866616 8 C 2.478886 3.404369 3.009247 4.105151 2.807007 9 H 2.794140 3.866611 2.807007 3.867819 2.217466 10 H 3.474651 4.286357 4.105150 5.199722 3.867818 11 C 3.891877 4.769790 3.688825 4.449888 3.171346 12 H 4.691791 5.657189 4.406179 5.200394 3.677005 13 H 3.733544 4.498795 3.913594 4.761761 3.629823 14 C 3.636834 4.429176 3.100985 3.592316 2.667307 15 H 3.209543 3.781850 2.784558 3.099504 2.756739 16 H 4.286514 5.105500 3.442497 3.738256 2.818422 6 7 8 9 10 6 C 0.000000 7 H 1.105346 0.000000 8 C 1.335496 2.114722 0.000000 9 H 2.143230 3.115413 1.098355 0.000000 10 H 2.130071 2.464573 1.097730 1.851977 0.000000 11 C 3.636882 4.429422 3.101459 2.667503 3.593292 12 H 4.286070 5.105010 3.442270 2.818324 3.738158 13 H 3.209607 3.782115 2.785794 2.757718 3.101756 14 C 3.892514 4.770886 3.689312 3.171029 4.450777 15 H 3.734750 4.500742 3.914616 3.629756 4.763393 16 H 4.692320 5.658135 4.406146 3.676149 5.200490 11 12 13 14 15 11 C 0.000000 12 H 1.098587 0.000000 13 H 1.098999 1.849416 0.000000 14 C 1.326461 2.131005 2.131088 0.000000 15 H 2.131090 3.120555 2.513258 1.099002 0.000000 16 H 2.131005 2.513675 3.120553 1.098586 1.849418 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2155630 2.2443137 1.6257393 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.5847722976 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.772103144828E-01 A.U. after 10 cycles Convg = 0.8886D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.95D-02 Max=2.65D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.65D-03 Max=3.30D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.57D-04 Max=2.84D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.75D-05 Max=2.57D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.88D-06 Max=2.45D-05 LinEq1: Iter= 6 NonCon= 44 RMS=5.01D-07 Max=2.89D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.93D-08 Max=3.22D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.45D-09 Max=5.11D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000770486 0.000064683 0.000289831 2 1 0.000074375 -0.000014616 0.000111872 3 6 0.000228223 -0.000058011 -0.000412035 4 1 0.000020100 -0.000003258 -0.000026873 5 1 0.000014739 0.000015004 -0.000123794 6 6 0.000771944 -0.000050776 0.000290867 7 1 0.000073983 0.000016089 0.000112482 8 6 0.000226166 0.000063046 -0.000412696 9 1 0.000015113 -0.000014780 -0.000124442 10 1 0.000019998 0.000003706 -0.000026765 11 6 -0.000945036 -0.000197978 0.000139661 12 1 -0.000053311 0.000108173 -0.000268800 13 1 -0.000109989 0.000107437 0.000289820 14 6 -0.000947629 0.000179926 0.000140051 15 1 -0.000107911 -0.000110289 0.000289694 16 1 -0.000051252 -0.000108356 -0.000268871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947629 RMS 0.000294986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 8.97878 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513977 0.738601 -0.198967 2 1 0 2.250443 1.203539 -0.879590 3 6 0 0.711481 1.511041 0.537796 4 1 0 0.759186 2.606776 0.491918 5 1 0 -0.046340 1.108012 1.223161 6 6 0 1.527571 -0.710661 -0.199155 7 1 0 2.272921 -1.161521 -0.879580 8 6 0 0.739377 -1.498213 0.537047 9 1 0 -0.026205 -1.109647 1.222142 10 1 0 0.807654 -2.592847 0.490916 11 6 0 -2.133760 -0.682598 -0.350771 12 1 0 -2.732878 -1.282688 0.347768 13 1 0 -1.517024 -1.269357 -1.046075 14 6 0 -2.146218 0.643778 -0.349295 15 1 0 -1.540619 1.243566 -1.043274 16 1 0 -2.756489 1.230954 0.350564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105349 0.000000 3 C 1.335471 2.114697 0.000000 4 H 2.130048 2.464539 1.097732 0.000000 5 H 2.143246 3.115430 1.098386 1.851994 0.000000 6 C 1.449326 2.156316 2.478923 3.474677 2.794236 7 H 2.156315 2.365167 3.404355 4.286310 3.866687 8 C 2.478923 3.404357 3.009383 4.105284 2.807225 9 H 2.794233 3.866683 2.807226 3.868057 2.217751 10 H 3.474677 4.286312 4.105283 5.199849 3.868055 11 C 3.917759 4.801916 3.700945 4.460856 3.168733 12 H 4.735010 5.702739 4.438992 5.229075 3.701250 13 H 3.733156 4.509627 3.899422 4.750890 3.600587 14 C 3.664508 4.463762 3.115368 3.605880 2.664135 15 H 3.209112 3.794805 2.764648 3.082898 2.718083 16 H 4.333737 5.155910 3.484297 3.777942 2.849816 6 7 8 9 10 6 C 0.000000 7 H 1.105350 0.000000 8 C 1.335471 2.114699 0.000000 9 H 2.143244 3.115430 1.098387 0.000000 10 H 2.130048 2.464540 1.097732 1.851998 0.000000 11 C 3.664576 4.464061 3.115824 2.664247 3.606856 12 H 4.333333 5.155491 3.484083 2.849659 3.777881 13 H 3.209202 3.795132 2.765862 2.718981 3.085141 14 C 3.918389 4.803030 3.701403 3.168339 4.461733 15 H 3.734344 4.511576 3.900403 3.600440 4.752493 16 H 4.735529 5.703696 4.438942 3.700340 5.229175 11 12 13 14 15 11 C 0.000000 12 H 1.098640 0.000000 13 H 1.099135 1.849670 0.000000 14 C 1.326435 2.131042 2.131074 0.000000 15 H 2.131075 3.120648 2.513035 1.099137 0.000000 16 H 2.131042 2.513754 3.120645 1.098639 1.849672 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2316258 2.2181633 1.6095802 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4501972971 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.770398499167E-01 A.U. after 10 cycles Convg = 0.8911D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.94D-02 Max=2.63D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.63D-03 Max=3.28D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.56D-04 Max=2.83D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.74D-05 Max=2.57D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.87D-06 Max=2.44D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.00D-07 Max=2.87D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.95D-08 Max=3.21D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.48D-09 Max=5.12D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000735296 0.000062236 0.000278222 2 1 0.000069754 -0.000013710 0.000106228 3 6 0.000228697 -0.000056387 -0.000399961 4 1 0.000019290 -0.000003054 -0.000026826 5 1 0.000016112 0.000013369 -0.000115852 6 6 0.000736775 -0.000049045 0.000279388 7 1 0.000069354 0.000015123 0.000106922 8 6 0.000226585 0.000061459 -0.000400819 9 1 0.000016482 -0.000013144 -0.000116585 10 1 0.000019189 0.000003488 -0.000026717 11 6 -0.000911205 -0.000226469 0.000138855 12 1 -0.000022673 0.000125510 -0.000300212 13 1 -0.000135560 0.000123604 0.000319410 14 6 -0.000914606 0.000209053 0.000139169 15 1 -0.000133181 -0.000126950 0.000319167 16 1 -0.000020309 -0.000125084 -0.000300390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000914606 RMS 0.000289536 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 9.22821 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526346 0.738725 -0.194960 2 1 0 2.271166 1.203688 -0.866415 3 6 0 0.714846 1.511126 0.531869 4 1 0 0.763058 2.606863 0.486566 5 1 0 -0.051169 1.108073 1.208095 6 6 0 1.539951 -0.710556 -0.195129 7 1 0 2.293694 -1.161293 -0.866328 8 6 0 0.742723 -1.498228 0.531105 9 1 0 -0.031096 -1.109785 1.206998 10 1 0 0.811526 -2.592856 0.485579 11 6 0 -2.148645 -0.682727 -0.348605 12 1 0 -2.771556 -1.283073 0.328649 13 1 0 -1.508221 -1.269178 -1.022643 14 6 0 -2.161096 0.643625 -0.347132 15 1 0 -1.531801 1.243490 -1.019850 16 1 0 -2.795152 1.230666 0.331440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105350 0.000000 3 C 1.335446 2.114675 0.000000 4 H 2.130029 2.464518 1.097732 0.000000 5 H 2.143254 3.115441 1.098413 1.852009 0.000000 6 C 1.449345 2.156300 2.478950 3.474700 2.794300 7 H 2.156299 2.365088 3.404341 4.286276 3.866735 8 C 2.478951 3.404343 3.009483 4.105383 2.807381 9 H 2.794298 3.866731 2.807383 3.868226 2.217950 10 H 3.474699 4.286279 4.105381 5.199945 3.868223 11 C 3.943310 4.833365 3.713194 4.471792 3.166968 12 H 4.778472 5.748147 4.472565 5.258330 3.727131 13 H 3.731666 4.519207 3.884407 4.739210 3.570786 14 C 3.691805 4.497584 3.129894 3.619396 2.661998 15 H 3.207412 3.806269 2.743516 3.065037 2.678497 16 H 4.381147 5.206070 3.526885 3.818224 2.883226 6 7 8 9 10 6 C 0.000000 7 H 1.105351 0.000000 8 C 1.335446 2.114676 0.000000 9 H 2.143253 3.115442 1.098415 0.000000 10 H 2.130029 2.464518 1.097732 1.852014 0.000000 11 C 3.691892 4.497937 3.130327 2.662009 3.620368 12 H 4.380777 5.205723 3.526675 2.882992 3.818197 13 H 3.207520 3.806656 2.744694 2.679291 3.067260 14 C 3.943939 4.834505 3.713623 3.166491 4.472660 15 H 3.732843 4.521168 3.885350 3.570556 4.740786 16 H 4.778989 5.749128 4.472504 3.726167 5.258441 11 12 13 14 15 11 C 0.000000 12 H 1.098684 0.000000 13 H 1.099270 1.849918 0.000000 14 C 1.326411 2.131081 2.131050 0.000000 15 H 2.131051 3.120731 2.512780 1.099272 0.000000 16 H 2.131081 2.513852 3.120730 1.098683 1.849920 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2477639 2.1925951 1.5937514 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3190083581 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.768736130981E-01 A.U. after 10 cycles Convg = 0.9879D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.93D-02 Max=2.61D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.62D-03 Max=3.25D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.55D-04 Max=2.82D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.73D-05 Max=2.56D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.87D-06 Max=2.43D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.01D-07 Max=2.88D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.97D-08 Max=3.20D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.50D-09 Max=5.12D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000700623 0.000058185 0.000263115 2 1 0.000065626 -0.000012426 0.000098556 3 6 0.000236395 -0.000052928 -0.000377978 4 1 0.000019208 -0.000002773 -0.000026069 5 1 0.000017484 0.000011429 -0.000105445 6 6 0.000702071 -0.000045690 0.000264391 7 1 0.000065236 0.000013782 0.000099314 8 6 0.000234268 0.000058155 -0.000379030 9 1 0.000017828 -0.000011194 -0.000106238 10 1 0.000019111 0.000003202 -0.000025962 11 6 -0.000885341 -0.000250622 0.000131980 12 1 0.000009034 0.000140472 -0.000324201 13 1 -0.000163191 0.000137002 0.000340108 14 6 -0.000889482 0.000233718 0.000132208 15 1 -0.000160544 -0.000140844 0.000339748 16 1 0.000011674 -0.000139470 -0.000324497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000889482 RMS 0.000284495 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 9.47763 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538482 0.738847 -0.191081 2 1 0 2.291047 1.203841 -0.853819 3 6 0 0.718524 1.511194 0.526205 4 1 0 0.767069 2.606934 0.481328 5 1 0 -0.054958 1.108098 1.193887 6 6 0 1.552099 -0.710453 -0.191230 7 1 0 2.313632 -1.161083 -0.853646 8 6 0 0.746381 -1.498221 0.525422 9 1 0 -0.034954 -1.109867 1.192702 10 1 0 0.815536 -2.592846 0.480357 11 6 0 -2.163616 -0.682857 -0.346574 12 1 0 -2.810369 -1.283462 0.307762 13 1 0 -1.499523 -1.268990 -0.997802 14 6 0 -2.176063 0.643471 -0.345106 15 1 0 -1.523095 1.243402 -0.995022 16 1 0 -2.833959 1.230384 0.310543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105348 0.000000 3 C 1.335421 2.114654 0.000000 4 H 2.130014 2.464508 1.097732 0.000000 5 H 2.143253 3.115447 1.098436 1.852020 0.000000 6 C 1.449364 2.156291 2.478967 3.474718 2.794335 7 H 2.156290 2.365032 3.404325 4.286254 3.866755 8 C 2.478967 3.404327 3.009545 4.105445 2.807470 9 H 2.794334 3.866752 2.807474 3.868321 2.218055 10 H 3.474718 4.286256 4.105443 5.200006 3.868316 11 C 3.968747 4.864252 3.725901 4.482975 3.166540 12 H 4.821938 5.793133 4.506762 5.288040 3.754605 13 H 3.729837 4.528139 3.869335 4.727373 3.541301 14 C 3.718960 4.530770 3.144958 3.633209 2.661478 15 H 3.205332 3.816960 2.722260 3.046914 2.639140 16 H 4.428485 5.255676 3.570084 3.858945 2.918578 6 7 8 9 10 6 C 0.000000 7 H 1.105349 0.000000 8 C 1.335421 2.114655 0.000000 9 H 2.143253 3.115448 1.098438 0.000000 10 H 2.130014 2.464508 1.097732 1.852025 0.000000 11 C 3.719063 4.531178 3.145359 2.661374 3.634174 12 H 4.428144 5.255400 3.569870 2.918250 3.858946 13 H 3.205451 3.817404 2.723388 2.639808 3.049105 14 C 3.969380 4.865428 3.726304 3.165975 4.483838 15 H 3.731012 4.530123 3.870242 3.540986 4.728926 16 H 4.822460 5.794147 4.506694 3.753586 5.288169 11 12 13 14 15 11 C 0.000000 12 H 1.098713 0.000000 13 H 1.099395 1.850142 0.000000 14 C 1.326387 2.131115 2.131015 0.000000 15 H 2.131016 3.120795 2.512504 1.099398 0.000000 16 H 2.131115 2.513958 3.120794 1.098713 1.850144 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2636843 2.1672294 1.5780932 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1878973609 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.767123511975E-01 A.U. after 11 cycles Convg = 0.2687D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.91D-02 Max=2.59D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.62D-03 Max=3.22D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.54D-04 Max=2.81D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.72D-05 Max=2.56D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.87D-06 Max=2.42D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.02D-07 Max=2.91D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.99D-08 Max=3.19D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.53D-09 Max=5.12D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000666377 0.000052709 0.000244509 2 1 0.000061906 -0.000010846 0.000089096 3 6 0.000250501 -0.000047930 -0.000345919 4 1 0.000019837 -0.000002445 -0.000024493 5 1 0.000018905 0.000009336 -0.000093094 6 6 0.000667751 -0.000040890 0.000245867 7 1 0.000061539 0.000012146 0.000089900 8 6 0.000248415 0.000053413 -0.000347133 9 1 0.000019210 -0.000009085 -0.000093924 10 1 0.000019749 0.000002881 -0.000024388 11 6 -0.000866856 -0.000267120 0.000118708 12 1 0.000038772 0.000151098 -0.000337013 13 1 -0.000189489 0.000145743 0.000348437 14 6 -0.000871583 0.000250592 0.000118873 15 1 -0.000186652 -0.000150022 0.000347988 16 1 0.000041618 -0.000149580 -0.000337414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871583 RMS 0.000278950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 9.72704 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.550431 0.738968 -0.187363 2 1 0 2.310045 1.203998 -0.841977 3 6 0 0.722675 1.511246 0.520937 4 1 0 0.771398 2.606990 0.476351 5 1 0 -0.057482 1.108084 1.180797 6 6 0 1.564060 -0.710352 -0.187489 7 1 0 2.332692 -1.160894 -0.841710 8 6 0 0.750510 -1.498190 0.520134 9 1 0 -0.037553 -1.109889 1.179515 10 1 0 0.819864 -2.592815 0.475394 11 6 0 -2.178875 -0.682989 -0.344781 12 1 0 -2.848935 -1.283845 0.285445 13 1 0 -1.491722 -1.268810 -0.972107 14 6 0 -2.191321 0.643314 -0.343322 15 1 0 -1.515293 1.243304 -0.969346 16 1 0 -2.872524 1.230103 0.288211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105344 0.000000 3 C 1.335397 2.114635 0.000000 4 H 2.130004 2.464510 1.097732 0.000000 5 H 2.143244 3.115445 1.098453 1.852027 0.000000 6 C 1.449383 2.156289 2.478971 3.474731 2.794337 7 H 2.156288 2.365000 3.404306 4.286243 3.866747 8 C 2.478971 3.404308 3.009565 4.105466 2.807489 9 H 2.794337 3.866745 2.807493 3.868336 2.218063 10 H 3.474730 4.286245 4.105465 5.200031 3.868331 11 C 3.994304 4.894724 3.739403 4.494700 3.167908 12 H 4.865156 5.837423 4.541408 5.318068 3.783542 13 H 3.728498 4.537086 3.855056 4.716097 3.513071 14 C 3.746222 4.563476 3.160953 3.647682 2.663122 15 H 3.203828 3.827659 2.702080 3.029626 2.601271 16 H 4.475479 5.304434 3.613677 3.899920 2.955682 6 7 8 9 10 6 C 0.000000 7 H 1.105345 0.000000 8 C 1.335397 2.114636 0.000000 9 H 2.143244 3.115447 1.098455 0.000000 10 H 2.130003 2.464510 1.097732 1.852031 0.000000 11 C 3.746339 4.563942 3.161317 2.662890 3.648638 12 H 4.475163 5.304230 3.613451 2.955248 3.899945 13 H 3.203952 3.828158 2.703147 2.601796 3.031778 14 C 3.994944 4.895942 3.739781 3.167249 4.495560 15 H 3.729676 4.539102 3.855931 3.512668 4.717631 16 H 4.865689 5.838481 4.541337 3.782465 5.318220 11 12 13 14 15 11 C 0.000000 12 H 1.098723 0.000000 13 H 1.099501 1.850322 0.000000 14 C 1.326363 2.131137 2.130969 0.000000 15 H 2.130969 3.120830 2.512226 1.099503 0.000000 16 H 2.131138 2.514060 3.120830 1.098723 1.850324 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2790714 2.1417019 1.5624501 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.0534118010 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.765569795728E-01 A.U. after 10 cycles Convg = 0.9716D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.90D-02 Max=2.57D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.66D-03 Max=3.20D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.53D-04 Max=2.79D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.71D-05 Max=2.55D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.87D-06 Max=2.43D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.04D-07 Max=2.94D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.01D-08 Max=3.18D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.55D-09 Max=5.13D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000632634 0.000046117 0.000222920 2 1 0.000058550 -0.000009079 0.000078346 3 6 0.000268794 -0.000041814 -0.000305362 4 1 0.000021046 -0.000002096 -0.000022113 5 1 0.000020303 0.000007269 -0.000079653 6 6 0.000633893 -0.000034947 0.000224309 7 1 0.000058203 0.000010320 0.000079156 8 6 0.000266831 0.000047610 -0.000306655 9 1 0.000020576 -0.000006994 -0.000080472 10 1 0.000020956 0.000002547 -0.000022020 11 6 -0.000853812 -0.000273294 0.000099746 12 1 0.000062918 0.000155677 -0.000336325 13 1 -0.000210409 0.000148434 0.000342768 14 6 -0.000858855 0.000257057 0.000099873 15 1 -0.000207496 -0.000153035 0.000342280 16 1 0.000065870 -0.000153774 -0.000336798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000858855 RMS 0.000272054 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 9.97642 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.562232 0.739086 -0.183837 2 1 0 2.328140 1.204158 -0.831036 3 6 0 0.727427 1.511281 0.516187 4 1 0 0.776203 2.607029 0.471781 5 1 0 -0.058590 1.108034 1.169023 6 6 0 1.575873 -0.710252 -0.183941 7 1 0 2.350849 -1.160726 -0.830671 8 6 0 0.755238 -1.498131 0.515361 9 1 0 -0.038737 -1.109847 1.167642 10 1 0 0.824666 -2.592759 0.470838 11 6 0 -2.194585 -0.683125 -0.343318 12 1 0 -2.886898 -1.284213 0.262130 13 1 0 -1.485492 -1.268654 -0.946164 14 6 0 -2.207032 0.643153 -0.341869 15 1 0 -1.509062 1.243200 -0.943422 16 1 0 -2.910490 1.229820 0.264878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105339 0.000000 3 C 1.335372 2.114619 0.000000 4 H 2.129997 2.464526 1.097731 0.000000 5 H 2.143225 3.115438 1.098465 1.852029 0.000000 6 C 1.449403 2.156294 2.478962 3.474737 2.794305 7 H 2.156293 2.364994 3.404284 4.286242 3.866710 8 C 2.478962 3.404287 3.009540 4.105444 2.807433 9 H 2.794306 3.866709 2.807439 3.868270 2.217970 10 H 3.474737 4.286245 4.105442 5.200014 3.868264 11 C 4.020173 4.924911 3.753974 4.507225 3.171419 12 H 4.907890 5.880784 4.576317 5.348273 3.813742 13 H 3.728375 4.546630 3.842332 4.706033 3.486933 14 C 3.773794 4.595845 3.178200 3.663130 2.667341 15 H 3.203739 3.839046 2.684065 3.014177 2.566040 16 H 4.521880 5.352095 3.657433 3.940966 2.994268 6 7 8 9 10 6 C 0.000000 7 H 1.105340 0.000000 8 C 1.335372 2.114621 0.000000 9 H 2.143226 3.115440 1.098467 0.000000 10 H 2.129996 2.464525 1.097731 1.852033 0.000000 11 C 3.773923 4.596368 3.178525 2.666979 3.664073 12 H 4.521586 5.351959 3.657191 2.993723 3.941009 13 H 3.203865 3.839597 2.685067 2.566416 3.016285 14 C 4.020823 4.926174 3.754329 3.170668 4.508083 15 H 3.729560 4.548681 3.843176 3.486442 4.707548 16 H 4.908439 5.881890 4.576245 3.812609 5.348450 11 12 13 14 15 11 C 0.000000 12 H 1.098714 0.000000 13 H 1.099582 1.850447 0.000000 14 C 1.326338 2.131144 2.130915 0.000000 15 H 2.130915 3.120835 2.511966 1.099584 0.000000 16 H 2.131145 2.514145 3.120835 1.098714 1.850450 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2936300 2.1157422 1.5467066 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9126364056 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.764082483587E-01 A.U. after 10 cycles Convg = 0.8239D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.89D-02 Max=2.55D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.69D-03 Max=3.18D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.52D-04 Max=2.78D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.71D-05 Max=2.55D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.87D-06 Max=2.45D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.05D-07 Max=2.97D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.02D-08 Max=3.17D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.57D-09 Max=5.14D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000599469 0.000038920 0.000199421 2 1 0.000055495 -0.000007267 0.000067075 3 6 0.000287998 -0.000035161 -0.000259717 4 1 0.000022562 -0.000001754 -0.000019129 5 1 0.000021561 0.000005405 -0.000066173 6 6 0.000600575 -0.000028342 0.000200773 7 1 0.000055206 0.000008440 0.000067846 8 6 0.000286212 0.000041244 -0.000260999 9 1 0.000021768 -0.000005093 -0.000066943 10 1 0.000022483 0.000002224 -0.000019040 11 6 -0.000842922 -0.000268818 0.000077020 12 1 0.000079006 0.000153835 -0.000322939 13 1 -0.000223123 0.000145115 0.000324786 14 6 -0.000847976 0.000252845 0.000077142 15 1 -0.000220258 -0.000149887 0.000324313 16 1 0.000081944 -0.000151705 -0.000323436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847976 RMS 0.000263449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 10.22577 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.573899 0.739203 -0.180532 2 1 0 2.345327 1.204324 -0.821096 3 6 0 0.732843 1.511298 0.512034 4 1 0 0.781584 2.607051 0.467736 5 1 0 -0.058231 1.107947 1.158677 6 6 0 1.587553 -0.710154 -0.180613 7 1 0 2.368100 -1.160580 -0.820633 8 6 0 0.760631 -1.498041 0.511186 9 1 0 -0.038455 -1.109742 1.157197 10 1 0 0.830044 -2.592676 0.466808 11 6 0 -2.210830 -0.683266 -0.342242 12 1 0 -2.923989 -1.284562 0.238245 13 1 0 -1.481238 -1.268531 -0.920483 14 6 0 -2.223278 0.642987 -0.340802 15 1 0 -1.504808 1.243096 -0.917759 16 1 0 -2.947584 1.229532 0.240974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105333 0.000000 3 C 1.335348 2.114609 0.000000 4 H 2.129993 2.464553 1.097730 0.000000 5 H 2.143199 3.115427 1.098471 1.852026 0.000000 6 C 1.449421 2.156308 2.478939 3.474736 2.794243 7 H 2.156307 2.365013 3.404261 4.286253 3.866647 8 C 2.478940 3.404264 3.009468 4.105375 2.807304 9 H 2.794245 3.866647 2.807310 3.868122 2.217778 10 H 3.474735 4.286255 4.105374 5.199952 3.868116 11 C 4.046448 4.954883 3.769763 4.520707 3.177244 12 H 4.949949 5.923044 4.611314 5.378530 3.844979 13 H 3.729931 4.557136 3.831673 4.697622 3.463453 14 C 3.801775 4.627951 3.196865 3.679738 2.674332 15 H 3.205596 3.851543 2.668956 3.001260 2.534253 16 H 4.567483 5.398475 3.701137 3.981918 3.034027 6 7 8 9 10 6 C 0.000000 7 H 1.105333 0.000000 8 C 1.335348 2.114610 0.000000 9 H 2.143201 3.115429 1.098474 0.000000 10 H 2.129992 2.464552 1.097730 1.852031 0.000000 11 C 3.801916 4.628530 3.197153 2.673838 3.680669 12 H 4.567210 5.398407 3.700878 3.033371 3.981981 13 H 3.205725 3.852145 2.669894 2.534480 3.003325 14 C 4.047108 4.956192 3.770093 3.176399 4.521562 15 H 3.731122 4.559222 3.832484 3.462872 4.699118 16 H 4.950514 5.924200 4.611240 3.843787 5.378731 11 12 13 14 15 11 C 0.000000 12 H 1.098689 0.000000 13 H 1.099638 1.850524 0.000000 14 C 1.326312 2.131135 2.130858 0.000000 15 H 2.130858 3.120813 2.511739 1.099641 0.000000 16 H 2.131136 2.514207 3.120814 1.098689 1.850527 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3071386 2.0892436 1.5308189 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7639052371 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.762665216547E-01 A.U. after 10 cycles Convg = 0.7724D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.87D-02 Max=2.52D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.71D-03 Max=3.16D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.51D-04 Max=2.76D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.70D-05 Max=2.54D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.88D-06 Max=2.48D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.07D-07 Max=2.99D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.04D-08 Max=3.16D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.60D-09 Max=5.15D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000566877 0.000031742 0.000175462 2 1 0.000052650 -0.000005555 0.000056107 3 6 0.000304714 -0.000028585 -0.000213426 4 1 0.000024050 -0.000001433 -0.000015884 5 1 0.000022567 0.000003850 -0.000053594 6 6 0.000567839 -0.000021727 0.000176757 7 1 0.000052416 0.000006661 0.000056822 8 6 0.000303141 0.000034898 -0.000214620 9 1 0.000022721 -0.000003508 -0.000054299 10 1 0.000023983 0.000001923 -0.000015799 11 6 -0.000830466 -0.000256231 0.000053311 12 1 0.000087045 0.000146927 -0.000300900 13 1 -0.000227436 0.000137448 0.000299181 14 6 -0.000835244 0.000240551 0.000053480 15 1 -0.000224722 -0.000142256 0.000298771 16 1 0.000089866 -0.000144706 -0.000301369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835244 RMS 0.000253410 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 10.47510 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.585425 0.739318 -0.177469 2 1 0 2.361617 1.204493 -0.812201 3 6 0 0.738917 1.511298 0.508508 4 1 0 0.787565 2.607056 0.464278 5 1 0 -0.056462 1.107828 1.149777 6 6 0 1.599092 -0.710056 -0.177526 7 1 0 2.384452 -1.160454 -0.811639 8 6 0 0.766682 -1.497923 0.507640 9 1 0 -0.036761 -1.109580 1.148199 10 1 0 0.836023 -2.592565 0.463366 11 6 0 -2.227597 -0.683411 -0.341567 12 1 0 -2.960078 -1.284889 0.214083 13 1 0 -1.479033 -1.268446 -0.895352 14 6 0 -2.240045 0.642817 -0.340134 15 1 0 -1.502599 1.242992 -0.892639 16 1 0 -2.983674 1.229241 0.216798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105326 0.000000 3 C 1.335325 2.114606 0.000000 4 H 2.129992 2.464593 1.097729 0.000000 5 H 2.143169 3.115414 1.098472 1.852019 0.000000 6 C 1.449439 2.156329 2.478903 3.474726 2.794154 7 H 2.156328 2.365058 3.404238 4.286274 3.866564 8 C 2.478904 3.404240 3.009350 4.105262 2.807106 9 H 2.794156 3.866564 2.807113 3.867899 2.217496 10 H 3.474726 4.286276 4.105260 5.199847 3.867893 11 C 4.073110 4.984633 3.786764 4.535169 3.185353 12 H 4.991225 5.964120 4.646280 5.408758 3.877062 13 H 3.733279 4.568690 3.823231 4.691010 3.442809 14 C 3.830142 4.659787 3.216934 3.697531 2.684046 15 H 3.209525 3.865245 2.656991 2.991112 2.506202 16 H 4.612172 5.443490 3.744641 4.022669 3.074697 6 7 8 9 10 6 C 0.000000 7 H 1.105327 0.000000 8 C 1.335325 2.114607 0.000000 9 H 2.143171 3.115417 1.098475 0.000000 10 H 2.129990 2.464592 1.097729 1.852024 0.000000 11 C 3.830296 4.660422 3.217187 2.683428 3.698453 12 H 4.611922 5.443491 3.744369 3.073937 4.022753 13 H 3.209661 3.865900 2.657871 2.506289 2.993140 14 C 4.073779 4.985987 3.787069 3.184414 4.536023 15 H 3.734471 4.570807 3.824008 3.442136 4.692484 16 H 4.991804 5.965325 4.646201 3.875808 5.408982 11 12 13 14 15 11 C 0.000000 12 H 1.098659 0.000000 13 H 1.099679 1.850571 0.000000 14 C 1.326287 2.131116 2.130805 0.000000 15 H 2.130805 3.120779 2.511549 1.099681 0.000000 16 H 2.131117 2.514243 3.120779 1.098659 1.850574 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3194888 2.0622736 1.5148177 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6070973365 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.761317624094E-01 A.U. after 10 cycles Convg = 0.6219D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.86D-02 Max=2.50D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.74D-03 Max=3.15D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.50D-04 Max=2.75D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.69D-05 Max=2.54D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.88D-06 Max=2.50D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.08D-07 Max=3.01D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.05D-08 Max=3.16D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.62D-09 Max=5.16D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534734 0.000025189 0.000152405 2 1 0.000049867 -0.000004059 0.000046105 3 6 0.000316661 -0.000022597 -0.000170379 4 1 0.000025221 -0.000001148 -0.000012752 5 1 0.000023297 0.000002631 -0.000042491 6 6 0.000535571 -0.000015708 0.000153628 7 1 0.000049694 0.000005095 0.000046753 8 6 0.000315307 0.000029047 -0.000171432 9 1 0.000023394 -0.000002260 -0.000043122 10 1 0.000025170 0.000001652 -0.000012665 11 6 -0.000813628 -0.000240263 0.000031334 12 1 0.000089903 0.000137737 -0.000276066 13 1 -0.000226149 0.000128207 0.000271935 14 6 -0.000817958 0.000224946 0.000031596 15 1 -0.000223632 -0.000132977 0.000271615 16 1 0.000092548 -0.000135491 -0.000276463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000817958 RMS 0.000242667 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 10.72450 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.596789 0.739431 -0.174657 2 1 0 2.377038 1.204667 -0.804339 3 6 0 0.745585 1.511283 0.505591 4 1 0 0.794103 2.607047 0.461404 5 1 0 -0.053405 1.107685 1.142267 6 6 0 1.610469 -0.709960 -0.174691 7 1 0 2.399935 -1.160348 -0.803680 8 6 0 0.773329 -1.497780 0.504703 9 1 0 -0.033777 -1.109370 1.140593 10 1 0 0.842559 -2.592430 0.460510 11 6 0 -2.244810 -0.683560 -0.341270 12 1 0 -2.995190 -1.285197 0.189725 13 1 0 -1.478673 -1.268393 -0.870769 14 6 0 -2.257254 0.642643 -0.339840 15 1 0 -1.502230 1.242887 -0.868061 16 1 0 -3.018780 1.228950 0.192434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105320 0.000000 3 C 1.335305 2.114609 0.000000 4 H 2.129992 2.464642 1.097728 0.000000 5 H 2.143137 3.115403 1.098468 1.852007 0.000000 6 C 1.449455 2.156358 2.478856 3.474709 2.794044 7 H 2.156357 2.365125 3.404214 4.286304 3.866465 8 C 2.478857 3.404217 3.009191 4.105108 2.806852 9 H 2.794046 3.866466 2.806858 3.867614 2.217142 10 H 3.474709 4.286305 4.105106 5.199703 3.867608 11 C 4.100066 5.014111 3.804861 4.550535 3.195574 12 H 5.031716 6.004034 4.681183 5.438945 3.909901 13 H 3.738234 4.581151 3.816843 4.686068 3.424828 14 C 3.858795 4.691299 3.238260 3.716403 2.696267 15 H 3.215306 3.879980 2.647948 2.983547 2.481691 16 H 4.655949 5.487167 3.787905 4.063198 3.116142 6 7 8 9 10 6 C 0.000000 7 H 1.105321 0.000000 8 C 1.335305 2.114610 0.000000 9 H 2.143139 3.115406 1.098471 0.000000 10 H 2.129991 2.464641 1.097728 1.852012 0.000000 11 C 3.858966 4.691993 3.238485 2.695533 3.717322 12 H 4.655727 5.487241 3.787629 3.115290 4.063312 13 H 3.215458 3.880692 2.648783 2.481651 2.985549 14 C 4.100742 5.015509 3.805140 3.194539 4.551385 15 H 3.739421 4.583293 3.817578 3.424056 4.687515 16 H 5.032305 6.005286 4.681095 3.908579 5.439187 11 12 13 14 15 11 C 0.000000 12 H 1.098633 0.000000 13 H 1.099712 1.850609 0.000000 14 C 1.326262 2.131093 2.130759 0.000000 15 H 2.130758 3.120745 2.511392 1.099714 0.000000 16 H 2.131094 2.514259 3.120745 1.098632 1.850612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3306862 2.0350069 1.4987759 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4432646534 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.760036415305E-01 A.U. after 10 cycles Convg = 0.6830D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.85D-02 Max=2.48D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.76D-03 Max=3.14D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.50D-04 Max=2.73D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.69D-05 Max=2.53D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.88D-06 Max=2.52D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.09D-07 Max=3.02D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.05D-08 Max=3.15D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.63D-09 Max=5.17D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000502857 0.000019624 0.000131038 2 1 0.000047019 -0.000002832 0.000037373 3 6 0.000323201 -0.000017461 -0.000132682 4 1 0.000025943 -0.000000902 -0.000009976 5 1 0.000023778 0.000001707 -0.000033003 6 6 0.000503603 -0.000010667 0.000132205 7 1 0.000046904 0.000003797 0.000037959 8 6 0.000322046 0.000023959 -0.000133581 9 1 0.000023830 -0.000001314 -0.000033565 10 1 0.000025906 0.000001414 -0.000009886 11 6 -0.000791371 -0.000225797 0.000012787 12 1 0.000091835 0.000129255 -0.000253584 13 1 -0.000223483 0.000120100 0.000247929 14 6 -0.000795209 0.000210923 0.000013174 15 1 -0.000221156 -0.000124836 0.000247703 16 1 0.000094298 -0.000126968 -0.000253891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795209 RMS 0.000231990 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 10.97391 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.607957 0.739542 -0.172102 2 1 0 2.391610 1.204841 -0.797485 3 6 0 0.752760 1.511257 0.503241 4 1 0 0.801115 2.607028 0.459073 5 1 0 -0.049200 1.107526 1.136071 6 6 0 1.621650 -0.709864 -0.172111 7 1 0 2.414568 -1.160258 -0.796729 8 6 0 0.780483 -1.497616 0.502336 9 1 0 -0.029645 -1.109123 1.134305 10 1 0 0.849572 -2.592276 0.458200 11 6 0 -2.262349 -0.683713 -0.341306 12 1 0 -3.029417 -1.285491 0.165078 13 1 0 -1.479815 -1.268366 -0.846537 14 6 0 -2.274785 0.642467 -0.339875 15 1 0 -1.503355 1.242778 -0.843822 16 1 0 -3.052994 1.228660 0.167789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105314 0.000000 3 C 1.335288 2.114618 0.000000 4 H 2.129995 2.464699 1.097726 0.000000 5 H 2.143105 3.115392 1.098459 1.851990 0.000000 6 C 1.449471 2.156392 2.478800 3.474686 2.793921 7 H 2.156391 2.365211 3.404192 4.286341 3.866357 8 C 2.478801 3.404194 3.009001 4.104924 2.806557 9 H 2.793922 3.866358 2.806562 3.867283 2.216737 10 H 3.474686 4.286342 4.104922 5.199530 3.867278 11 C 4.127172 5.043220 3.823877 4.566661 3.207679 12 H 5.071458 6.042831 4.716037 5.469105 3.943482 13 H 3.744448 4.594245 3.812164 4.682513 3.409143 14 C 3.887578 4.722385 3.260624 3.736172 2.710706 15 H 3.222533 3.895425 2.641347 2.978136 2.460252 16 H 4.698853 5.529559 3.830946 4.103522 3.158325 6 7 8 9 10 6 C 0.000000 7 H 1.105315 0.000000 8 C 1.335288 2.114619 0.000000 9 H 2.143107 3.115395 1.098462 0.000000 10 H 2.129993 2.464698 1.097726 1.851995 0.000000 11 C 3.887771 4.723141 3.260827 2.709865 3.737095 12 H 4.698667 5.529713 3.830675 3.157394 4.103677 13 H 3.222710 3.896201 2.642150 2.460099 2.980121 14 C 4.127851 5.044657 3.824126 3.206545 4.567505 15 H 3.745620 4.596403 3.812849 3.408262 4.683927 16 H 5.072052 6.044126 4.715935 3.942084 5.469362 11 12 13 14 15 11 C 0.000000 12 H 1.098615 0.000000 13 H 1.099744 1.850655 0.000000 14 C 1.326239 2.131071 2.130719 0.000000 15 H 2.130719 3.120719 2.511256 1.099746 0.000000 16 H 2.131072 2.514263 3.120719 1.098614 1.850659 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3407931 2.0076745 1.4827919 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2741682786 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.758818408052E-01 A.U. after 10 cycles Convg = 0.7369D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.83D-02 Max=2.46D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.78D-03 Max=3.14D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.49D-04 Max=2.72D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.68D-05 Max=2.53D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.88D-06 Max=2.53D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.09D-07 Max=3.03D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.06D-08 Max=3.23D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.64D-09 Max=5.19D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000471217 0.000015060 0.000111512 2 1 0.000044063 -0.000001858 0.000029848 3 6 0.000324935 -0.000013144 -0.000100557 4 1 0.000026214 -0.000000692 -0.000007639 5 1 0.000024054 0.000001004 -0.000024946 6 6 0.000471904 -0.000006624 0.000112644 7 1 0.000044004 0.000002753 0.000030385 8 6 0.000323945 0.000019615 -0.000101318 9 1 0.000024060 -0.000000594 -0.000025453 10 1 0.000026192 0.000001204 -0.000007541 11 6 -0.000764216 -0.000215578 -0.000001921 12 1 0.000095878 0.000123223 -0.000235894 13 1 -0.000222504 0.000114559 0.000229257 14 6 -0.000767614 0.000201216 -0.000001390 15 1 -0.000220324 -0.000119316 0.000229118 16 1 0.000098193 -0.000120828 -0.000236108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000767614 RMS 0.000221825 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 11.22334 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.618895 0.739650 -0.169808 2 1 0 2.405340 1.205015 -0.791619 3 6 0 0.760359 1.511225 0.501417 4 1 0 0.808517 2.607002 0.457233 5 1 0 -0.043966 1.107363 1.131130 6 6 0 1.632603 -0.709770 -0.169792 7 1 0 2.428362 -1.160183 -0.790763 8 6 0 0.788063 -1.497438 0.500496 9 1 0 -0.024484 -1.108852 1.129272 10 1 0 0.856978 -2.592109 0.456385 11 6 0 -2.280103 -0.683869 -0.341628 12 1 0 -3.062889 -1.285773 0.139926 13 1 0 -1.482099 -1.268356 -0.822338 14 6 0 -2.292527 0.642289 -0.340191 15 1 0 -1.505614 1.242664 -0.819608 16 1 0 -3.086444 1.228377 0.142649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105309 0.000000 3 C 1.335273 2.114632 0.000000 4 H 2.129999 2.464760 1.097725 0.000000 5 H 2.143073 3.115382 1.098446 1.851968 0.000000 6 C 1.449486 2.156431 2.478739 3.474659 2.793789 7 H 2.156430 2.365311 3.404171 4.286383 3.866245 8 C 2.478740 3.404173 3.008790 4.104719 2.806236 9 H 2.793791 3.866245 2.806240 3.866924 2.216301 10 H 3.474659 4.286384 4.104718 5.199337 3.866920 11 C 4.154289 5.071858 3.843640 4.583403 3.221465 12 H 5.110517 6.080570 4.750905 5.499288 3.977874 13 H 3.751540 4.607677 3.808807 4.680024 3.395336 14 C 3.916342 4.752937 3.283819 3.756655 2.727106 15 H 3.230761 3.911235 2.636639 2.974381 2.441332 16 H 4.740960 5.570736 3.873837 4.143705 3.201314 6 7 8 9 10 6 C 0.000000 7 H 1.105310 0.000000 8 C 1.335273 2.114633 0.000000 9 H 2.143075 3.115385 1.098449 0.000000 10 H 2.129998 2.464759 1.097725 1.851973 0.000000 11 C 3.916563 4.753761 3.284008 2.726165 3.757590 12 H 4.740817 5.570978 3.873582 3.200314 4.143913 13 H 3.230975 3.912084 2.637423 2.441078 2.976362 14 C 4.154967 5.073334 3.843855 3.220223 4.584239 15 H 3.752688 4.609845 3.809433 3.394334 4.681397 16 H 5.111110 6.081905 4.750781 3.976389 5.499556 11 12 13 14 15 11 C 0.000000 12 H 1.098607 0.000000 13 H 1.099781 1.850717 0.000000 14 C 1.326216 2.131055 2.130687 0.000000 15 H 2.130686 3.120706 2.511131 1.099783 0.000000 16 H 2.131055 2.514263 3.120705 1.098607 1.850721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3498862 1.9804805 1.4669520 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1015475713 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.757660121829E-01 A.U. after 10 cycles Convg = 0.6634D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.82D-02 Max=2.44D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.79D-03 Max=3.15D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.48D-04 Max=2.70D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.68D-05 Max=2.52D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.88D-06 Max=2.54D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.10D-07 Max=3.04D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.06D-08 Max=3.30D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.65D-09 Max=5.20D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000439835 0.000011377 0.000093540 2 1 0.000040992 -0.000001093 0.000023321 3 6 0.000323043 -0.000009520 -0.000073094 4 1 0.000026134 -0.000000513 -0.000005676 5 1 0.000024194 0.000000462 -0.000018043 6 6 0.000440490 -0.000003465 0.000094661 7 1 0.000040983 0.000001920 0.000023822 8 6 0.000322181 0.000015915 -0.000073742 9 1 0.000024160 -0.000000040 -0.000018506 10 1 0.000026127 0.000001021 -0.000005571 11 6 -0.000733453 -0.000210858 -0.000013263 12 1 0.000103994 0.000120455 -0.000223533 13 1 -0.000225238 0.000112185 0.000216197 14 6 -0.000736504 0.000197060 -0.000012583 15 1 -0.000223152 -0.000117051 0.000216132 16 1 0.000106211 -0.000117856 -0.000223663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736504 RMS 0.000212482 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 11.47275 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.629567 0.739756 -0.167788 2 1 0 2.418216 1.205186 -0.786743 3 6 0 0.768318 1.511190 0.500090 4 1 0 0.816240 2.606974 0.455841 5 1 0 -0.037784 1.107202 1.127417 6 6 0 1.643290 -0.709678 -0.167745 7 1 0 2.441305 -1.160121 -0.785783 8 6 0 0.796003 -1.497250 0.499155 9 1 0 -0.018377 -1.108566 1.125464 10 1 0 0.864707 -2.591932 0.455022 11 6 0 -2.297972 -0.684026 -0.342199 12 1 0 -3.095707 -1.286049 0.114016 13 1 0 -1.485229 -1.268359 -0.797846 14 6 0 -2.310381 0.642111 -0.340750 15 1 0 -1.508709 1.242540 -0.795090 16 1 0 -3.119231 1.228103 0.116760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105304 0.000000 3 C 1.335260 2.114649 0.000000 4 H 2.130004 2.464823 1.097724 0.000000 5 H 2.143042 3.115372 1.098429 1.851941 0.000000 6 C 1.449499 2.156472 2.478676 3.474630 2.793655 7 H 2.156471 2.365419 3.404153 4.286429 3.866131 8 C 2.478676 3.404154 3.008567 4.104503 2.805902 9 H 2.793656 3.866131 2.805905 3.866551 2.215854 10 H 3.474629 4.286430 4.104502 5.199133 3.866549 11 C 4.181284 5.099919 3.864009 4.600638 3.236777 12 H 5.148933 6.117267 4.785842 5.529539 4.013169 13 H 3.759182 4.621193 3.806442 4.678322 3.383050 14 C 3.944951 4.782843 3.307672 3.777698 2.745273 15 H 3.239611 3.927111 2.633347 2.971851 2.424453 16 H 4.782314 5.610718 3.916646 4.183801 3.245206 6 7 8 9 10 6 C 0.000000 7 H 1.105305 0.000000 8 C 1.335260 2.114650 0.000000 9 H 2.143044 3.115375 1.098432 0.000000 10 H 2.130003 2.464822 1.097724 1.851946 0.000000 11 C 3.945205 4.783742 3.307853 2.744235 3.778651 12 H 4.782226 5.611061 3.916419 3.244147 4.184076 13 H 3.239873 3.928044 2.634125 2.424110 2.973839 14 C 4.181958 5.101432 3.864184 3.235419 4.601463 15 H 3.760295 4.623362 3.806996 3.381911 4.679643 16 H 5.149519 6.118640 4.785690 4.011584 5.529815 11 12 13 14 15 11 C 0.000000 12 H 1.098610 0.000000 13 H 1.099823 1.850796 0.000000 14 C 1.326196 2.131044 2.130659 0.000000 15 H 2.130658 3.120705 2.511010 1.099826 0.000000 16 H 2.131044 2.514264 3.120704 1.098609 1.850800 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3580169 1.9535919 1.4513291 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9269022634 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.756558460906E-01 A.U. after 10 cycles Convg = 0.6231D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.81D-02 Max=2.43D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.81D-03 Max=3.16D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.47D-04 Max=2.69D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.67D-05 Max=2.52D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.88D-06 Max=2.55D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.10D-07 Max=3.04D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.06D-08 Max=3.35D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.65D-09 Max=5.21D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000408791 0.000008393 0.000076755 2 1 0.000037795 -0.000000500 0.000017553 3 6 0.000318694 -0.000006472 -0.000049102 4 1 0.000025810 -0.000000363 -0.000003992 5 1 0.000024301 0.000000052 -0.000012036 6 6 0.000409444 -0.000000997 0.000077893 7 1 0.000037839 0.000001256 0.000018031 8 6 0.000317926 0.000012756 -0.000049672 9 1 0.000024220 0.000000384 -0.000012466 10 1 0.000025817 0.000000861 -0.000003879 11 6 -0.000700405 -0.000211374 -0.000022037 12 1 0.000116610 0.000120825 -0.000215600 13 1 -0.000232227 0.000112771 0.000207712 14 6 -0.000703213 0.000198169 -0.000021206 15 1 -0.000230181 -0.000117837 0.000207705 16 1 0.000118777 -0.000117923 -0.000215659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703213 RMS 0.000204115 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 11.72213 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.639932 0.739858 -0.166057 2 1 0 2.430202 1.205351 -0.782886 3 6 0 0.776591 1.511156 0.499250 4 1 0 0.824233 2.606947 0.454878 5 1 0 -0.030697 1.107051 1.124938 6 6 0 1.653673 -0.709588 -0.165985 7 1 0 2.453366 -1.160068 -0.781816 8 6 0 0.804257 -1.497057 0.498302 9 1 0 -0.011370 -1.108272 1.122887 10 1 0 0.872709 -2.591751 0.454093 11 6 0 -2.315876 -0.684186 -0.342993 12 1 0 -3.127923 -1.286320 0.087102 13 1 0 -1.488990 -1.268369 -0.772766 14 6 0 -2.328263 0.641932 -0.341526 15 1 0 -1.512427 1.242405 -0.769975 16 1 0 -3.151407 1.227841 0.089878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105300 0.000000 3 C 1.335250 2.114667 0.000000 4 H 2.130011 2.464887 1.097723 0.000000 5 H 2.143012 3.115362 1.098408 1.851911 0.000000 6 C 1.449511 2.156515 2.478611 3.474600 2.793521 7 H 2.156514 2.365533 3.404136 4.286477 3.866019 8 C 2.478611 3.404137 3.008341 4.104282 2.805566 9 H 2.793521 3.866018 2.805568 3.866176 2.215408 10 H 3.474599 4.286477 4.104282 5.198924 3.866175 11 C 4.208043 5.127291 3.884875 4.618272 3.253521 12 H 5.186707 6.152890 4.820889 5.559885 4.049462 13 H 3.767124 4.634594 3.804818 4.677198 3.372020 14 C 3.973280 4.811988 3.332052 3.799181 2.765079 15 H 3.248791 3.942824 2.631114 2.970223 2.409262 16 H 4.822920 5.649476 3.959421 4.223845 3.290102 6 7 8 9 10 6 C 0.000000 7 H 1.105300 0.000000 8 C 1.335250 2.114668 0.000000 9 H 2.143014 3.115365 1.098412 0.000000 10 H 2.130009 2.464886 1.097723 1.851916 0.000000 11 C 3.973574 4.812972 3.332231 2.763947 3.800161 12 H 4.822896 5.649933 3.959234 3.288990 4.224203 13 H 3.249115 3.943853 2.631899 2.408837 2.972229 14 C 4.208709 5.128843 3.885005 3.252032 4.619084 15 H 3.768192 4.636759 3.805286 3.370724 4.678458 16 H 5.187281 6.154302 4.820700 4.047760 5.560166 11 12 13 14 15 11 C 0.000000 12 H 1.098620 0.000000 13 H 1.099871 1.850891 0.000000 14 C 1.326177 2.131041 2.130633 0.000000 15 H 2.130633 3.120714 2.510884 1.099874 0.000000 16 H 2.131041 2.514272 3.120713 1.098620 1.850895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3652012 1.9271343 1.4359817 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7513936200 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.755510397458E-01 A.U. after 10 cycles Convg = 0.7473D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.79D-02 Max=2.48D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.82D-03 Max=3.17D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.46D-04 Max=2.68D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.67D-05 Max=2.51D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.88D-06 Max=2.55D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.11D-07 Max=3.04D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.06D-08 Max=3.40D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.66D-09 Max=5.22D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000378126 0.000005989 0.000060859 2 1 0.000034454 -0.000000055 0.000012392 3 6 0.000312812 -0.000003953 -0.000027586 4 1 0.000025325 -0.000000242 -0.000002498 5 1 0.000024469 -0.000000237 -0.000006768 6 6 0.000378797 0.000000895 0.000062031 7 1 0.000034553 0.000000737 0.000012854 8 6 0.000312110 0.000010104 -0.000028101 9 1 0.000024339 0.000000689 -0.000007172 10 1 0.000025346 0.000000726 -0.000002377 11 6 -0.000666096 -0.000216467 -0.000028966 12 1 0.000133606 0.000123940 -0.000210860 13 1 -0.000243454 0.000115914 0.000202500 14 6 -0.000668745 0.000203872 -0.000027991 15 1 -0.000241408 -0.000121274 0.000202543 16 1 0.000135765 -0.000120640 -0.000210860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000668745 RMS 0.000196854 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 11.97148 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.649951 0.739957 -0.164636 2 1 0 2.441249 1.205510 -0.780093 3 6 0 0.785146 1.511126 0.498900 4 1 0 0.832463 2.606922 0.454340 5 1 0 -0.022725 1.106913 1.123724 6 6 0 1.663711 -0.709500 -0.164532 7 1 0 2.464496 -1.160026 -0.778903 8 6 0 0.812793 -1.496862 0.497939 9 1 0 -0.003486 -1.107975 1.121568 10 1 0 0.880951 -2.591568 0.453594 11 6 0 -2.333745 -0.684346 -0.343991 12 1 0 -3.159535 -1.286588 0.058971 13 1 0 -1.493249 -1.268383 -0.746857 14 6 0 -2.346104 0.641755 -0.342503 15 1 0 -1.516633 1.242256 -0.744020 16 1 0 -3.182968 1.227593 0.061790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105297 0.000000 3 C 1.335241 2.114687 0.000000 4 H 2.130018 2.464949 1.097722 0.000000 5 H 2.142982 3.115351 1.098385 1.851877 0.000000 6 C 1.449522 2.156559 2.478548 3.474569 2.793390 7 H 2.156558 2.365650 3.404122 4.286527 3.865911 8 C 2.478547 3.404123 3.008115 4.104062 2.805234 9 H 2.793390 3.865910 2.805235 3.865807 2.214972 10 H 3.474568 4.286527 4.104062 5.198716 3.865807 11 C 4.234459 5.153863 3.906155 4.636232 3.271637 12 H 5.223796 6.187355 4.856053 5.590329 4.086823 13 H 3.775197 4.647744 3.803770 4.676515 3.362074 14 C 4.001217 4.840254 3.356858 3.821012 2.786446 15 H 3.258105 3.958218 2.629702 2.969282 2.395526 16 H 4.862733 5.686922 4.002173 4.263840 3.336076 6 7 8 9 10 6 C 0.000000 7 H 1.105297 0.000000 8 C 1.335241 2.114688 0.000000 9 H 2.142984 3.115354 1.098388 0.000000 10 H 2.130017 2.464949 1.097722 1.851882 0.000000 11 C 4.001561 4.841335 3.357041 2.785216 3.822029 12 H 4.862786 5.687510 4.002037 3.334915 4.264297 13 H 3.258504 3.959357 2.630504 2.395023 2.971317 14 C 4.235113 5.155456 3.906233 3.270002 4.637028 15 H 3.776208 4.649899 3.804136 3.360597 4.677701 16 H 5.224352 6.188808 4.855820 4.084986 5.590612 11 12 13 14 15 11 C 0.000000 12 H 1.098637 0.000000 13 H 1.099924 1.851000 0.000000 14 C 1.326159 2.131045 2.130608 0.000000 15 H 2.130607 3.120732 2.510749 1.099927 0.000000 16 H 2.131045 2.514292 3.120730 1.098636 1.851004 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3714231 1.9012037 1.4209585 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5759085896 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.754513000831E-01 A.U. after 10 cycles Convg = 0.8497D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.78D-02 Max=2.52D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.83D-03 Max=3.19D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.46D-04 Max=2.66D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.66D-05 Max=2.51D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.88D-06 Max=2.55D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.11D-07 Max=3.03D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.05D-08 Max=3.43D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.66D-09 Max=5.23D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000347847 0.000004139 0.000045730 2 1 0.000030920 0.000000244 0.000007774 3 6 0.000305976 -0.000001991 -0.000007968 4 1 0.000024737 -0.000000153 -0.000001124 5 1 0.000024805 -0.000000399 -0.000002177 6 6 0.000348568 0.000002245 0.000046958 7 1 0.000031083 0.000000358 0.000008225 8 6 0.000305312 0.000007994 -0.000008455 9 1 0.000024612 0.000000875 -0.000002558 10 1 0.000024774 0.000000621 -0.000000993 11 6 -0.000631152 -0.000225350 -0.000034561 12 1 0.000154588 0.000129334 -0.000208073 13 1 -0.000258601 0.000121167 0.000199304 14 6 -0.000633714 0.000213370 -0.000033440 15 1 -0.000256524 -0.000126904 0.000199385 16 1 0.000156770 -0.000125550 -0.000208027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633714 RMS 0.000190799 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 12.22092 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.659586 0.740052 -0.163547 2 1 0 2.451305 1.205660 -0.778416 3 6 0 0.793965 1.511100 0.499051 4 1 0 0.840909 2.606901 0.454235 5 1 0 -0.013875 1.106791 1.123809 6 6 0 1.673368 -0.709415 -0.163408 7 1 0 2.474645 -1.159993 -0.777092 8 6 0 0.821591 -1.496666 0.498078 9 1 0 0.005267 -1.107676 1.121539 10 1 0 0.889413 -2.591384 0.453533 11 6 0 -2.351523 -0.684507 -0.345185 12 1 0 -3.190503 -1.286852 0.029439 13 1 0 -1.497939 -1.268399 -0.719918 14 6 0 -2.363850 0.641578 -0.343668 15 1 0 -1.521260 1.242090 -0.717024 16 1 0 -3.213875 1.227363 0.032312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105294 0.000000 3 C 1.335235 2.114708 0.000000 4 H 2.130027 2.465011 1.097721 0.000000 5 H 2.142954 3.115340 1.098359 1.851841 0.000000 6 C 1.449533 2.156603 2.478486 3.474540 2.793264 7 H 2.156602 2.365769 3.404111 4.286579 3.865808 8 C 2.478485 3.404111 3.007893 4.103847 2.804912 9 H 2.793262 3.865805 2.804911 3.865446 2.214551 10 H 3.474538 4.286578 4.103847 5.198511 3.865449 11 C 4.260441 5.179535 3.927788 4.654467 3.291093 12 H 5.260128 6.220550 4.891325 5.620858 4.125305 13 H 3.783304 4.660571 3.803199 4.676194 3.353104 14 C 4.028670 4.867537 3.382017 3.843127 2.809324 15 H 3.267439 3.973206 2.628967 2.968905 2.383104 16 H 4.901679 5.722938 4.044890 4.303768 3.383180 6 7 8 9 10 6 C 0.000000 7 H 1.105294 0.000000 8 C 1.335234 2.114709 0.000000 9 H 2.142956 3.115343 1.098363 0.000000 10 H 2.130025 2.465011 1.097721 1.851846 0.000000 11 C 4.029071 4.868730 3.382210 2.807991 3.844190 12 H 4.901823 5.723678 4.044817 3.381972 4.304344 13 H 3.267928 3.974475 2.629798 2.382524 2.970981 14 C 4.261081 5.181173 3.927806 3.289292 4.655244 15 H 3.784245 4.662711 3.803446 3.351417 4.677293 16 H 5.260662 6.222047 4.891039 4.123312 5.621142 11 12 13 14 15 11 C 0.000000 12 H 1.098659 0.000000 13 H 1.099982 1.851121 0.000000 14 C 1.326143 2.131058 2.130581 0.000000 15 H 2.130581 3.120758 2.510599 1.099985 0.000000 16 H 2.131057 2.514326 3.120756 1.098658 1.851126 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3766481 1.8758660 1.4062957 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4010697116 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.753563148030E-01 A.U. after 10 cycles Convg = 0.6403D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.77D-02 Max=2.56D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.84D-03 Max=3.22D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.45D-04 Max=2.65D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.66D-05 Max=2.51D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.88D-06 Max=2.55D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.12D-07 Max=3.02D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.03D-08 Max=3.46D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.65D-09 Max=5.23D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000317928 0.000002871 0.000031408 2 1 0.000027142 0.000000387 0.000003729 3 6 0.000298470 -0.000000676 0.000009960 4 1 0.000024077 -0.000000100 0.000000168 5 1 0.000025381 -0.000000420 0.000001711 6 6 0.000318715 0.000003027 0.000032695 7 1 0.000027375 0.000000127 0.000004161 8 6 0.000297830 0.000006511 0.000009493 9 1 0.000025118 0.000000929 0.000001365 10 1 0.000024128 0.000000550 0.000000303 11 6 -0.000595862 -0.000237510 -0.000039094 12 1 0.000179346 0.000136700 -0.000206249 13 1 -0.000277484 0.000128237 0.000197117 14 6 -0.000598382 0.000226151 -0.000037828 15 1 -0.000275356 -0.000134432 0.000197228 16 1 0.000181574 -0.000132352 -0.000206166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598382 RMS 0.000186067 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 12.47036 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.111655 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy Rx Coord 1 -0.03630 -12.47036 2 -0.03620 -12.22092 3 -0.03610 -11.97148 4 -0.03600 -11.72213 5 -0.03589 -11.47275 6 -0.03577 -11.22334 7 -0.03565 -10.97391 8 -0.03552 -10.72450 9 -0.03539 -10.47510 10 -0.03525 -10.22577 11 -0.03510 -9.97642 12 -0.03494 -9.72704 13 -0.03478 -9.47763 14 -0.03462 -9.22821 15 -0.03445 -8.97878 16 -0.03427 -8.72933 17 -0.03409 -8.47989 18 -0.03391 -8.23045 19 -0.03372 -7.98101 20 -0.03353 -7.73157 21 -0.03333 -7.48213 22 -0.03313 -7.23269 23 -0.03291 -6.98329 24 -0.03269 -6.73386 25 -0.03245 -6.48441 26 -0.03221 -6.23496 27 -0.03195 -5.98551 28 -0.03168 -5.73607 29 -0.03139 -5.48663 30 -0.03108 -5.23722 31 -0.03075 -4.98780 32 -0.03039 -4.73840 33 -0.02999 -4.48902 34 -0.02954 -4.23965 35 -0.02904 -3.99030 36 -0.02846 -3.74095 37 -0.02777 -3.49159 38 -0.02696 -3.24221 39 -0.02600 -2.99280 40 -0.02485 -2.74336 41 -0.02348 -2.49391 42 -0.02186 -2.24446 43 -0.01997 -1.99502 44 -0.01777 -1.74559 45 -0.01527 -1.49618 46 -0.01247 -1.24680 47 -0.00943 -0.99745 48 -0.00627 -0.74810 49 -0.00329 -0.49876 50 -0.00096 -0.24941 51 0.00000 0.00000 52 -0.00115 0.24948 53 -0.00471 0.49890 54 -0.01036 0.74832 55 -0.01756 0.99773 56 -0.02585 1.24715 57 -0.03491 1.49657 58 -0.04451 1.74599 59 -0.05446 1.99543 60 -0.06461 2.24487 61 -0.07473 2.49432 62 -0.08460 2.74378 63 -0.09391 2.99323 64 -0.10231 3.24268 65 -0.10940 3.49209 66 -0.11475 3.74136 67 -0.11805 3.98945 68 -0.11953 4.22809 69 -0.12039 4.47491 70 -0.12107 4.72429 71 -0.12159 4.97376 72 -0.12199 5.22323 73 -0.12228 5.47267 74 -0.12248 5.72215 75 -0.12260 5.97167 76 -0.12265 6.22153 77 -0.12265 6.31429 78 -0.12265 6.45931 -------------------------------------------------------------------------- Total number of points: 77 Total number of gradient calculations: 85 Total number of Hessian calculations: 85 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.659586 0.740052 -0.163547 2 1 0 2.451305 1.205660 -0.778416 3 6 0 0.793965 1.511100 0.499051 4 1 0 0.840909 2.606901 0.454235 5 1 0 -0.013875 1.106791 1.123809 6 6 0 1.673368 -0.709415 -0.163408 7 1 0 2.474645 -1.159993 -0.777092 8 6 0 0.821591 -1.496666 0.498078 9 1 0 0.005267 -1.107676 1.121539 10 1 0 0.889413 -2.591384 0.453533 11 6 0 -2.351523 -0.684507 -0.345185 12 1 0 -3.190503 -1.286852 0.029439 13 1 0 -1.497939 -1.268399 -0.719918 14 6 0 -2.363850 0.641578 -0.343668 15 1 0 -1.521260 1.242090 -0.717024 16 1 0 -3.213875 1.227363 0.032312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105294 0.000000 3 C 1.335235 2.114708 0.000000 4 H 2.130027 2.465011 1.097721 0.000000 5 H 2.142954 3.115340 1.098359 1.851841 0.000000 6 C 1.449533 2.156603 2.478486 3.474540 2.793264 7 H 2.156602 2.365769 3.404111 4.286579 3.865808 8 C 2.478485 3.404111 3.007893 4.103847 2.804912 9 H 2.793262 3.865805 2.804911 3.865446 2.214551 10 H 3.474538 4.286578 4.103847 5.198511 3.865449 11 C 4.260441 5.179535 3.927788 4.654467 3.291093 12 H 5.260128 6.220550 4.891325 5.620858 4.125305 13 H 3.783304 4.660571 3.803199 4.676194 3.353104 14 C 4.028670 4.867537 3.382017 3.843127 2.809324 15 H 3.267439 3.973206 2.628967 2.968905 2.383104 16 H 4.901679 5.722938 4.044890 4.303768 3.383180 6 7 8 9 10 6 C 0.000000 7 H 1.105294 0.000000 8 C 1.335234 2.114709 0.000000 9 H 2.142956 3.115343 1.098363 0.000000 10 H 2.130025 2.465011 1.097721 1.851846 0.000000 11 C 4.029071 4.868730 3.382210 2.807991 3.844190 12 H 4.901823 5.723678 4.044817 3.381972 4.304344 13 H 3.267928 3.974475 2.629798 2.382524 2.970981 14 C 4.261081 5.181173 3.927806 3.289292 4.655244 15 H 3.784245 4.662711 3.803446 3.351417 4.677293 16 H 5.260662 6.222047 4.891039 4.123312 5.621142 11 12 13 14 15 11 C 0.000000 12 H 1.098659 0.000000 13 H 1.099982 1.851121 0.000000 14 C 1.326143 2.131058 2.130581 0.000000 15 H 2.130581 3.120758 2.510599 1.099985 0.000000 16 H 2.131057 2.514326 3.120756 1.098658 1.851126 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3766481 1.8758660 1.4062957 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.32887 -1.21622 -1.12608 -0.88861 -0.80337 Alpha occ. eigenvalues -- -0.70016 -0.62035 -0.58047 -0.55022 -0.52274 Alpha occ. eigenvalues -- -0.51414 -0.44950 -0.44117 -0.43782 -0.43187 Alpha occ. eigenvalues -- -0.38560 -0.34333 Alpha virt. eigenvalues -- 0.01659 0.05383 0.08458 0.14469 0.14527 Alpha virt. eigenvalues -- 0.14935 0.15742 0.16322 0.16928 0.18716 Alpha virt. eigenvalues -- 0.18829 0.18935 0.20608 0.20790 0.21061 Alpha virt. eigenvalues -- 0.21432 0.21959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136788 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.880662 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.211369 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.887671 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.883358 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136794 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.880662 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.211370 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.883347 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.887670 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.222205 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892650 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.885299 0.000000 0.000000 0.000000 14 C 0.000000 4.222206 0.000000 0.000000 15 H 0.000000 0.000000 0.885300 0.000000 16 H 0.000000 0.000000 0.000000 0.892650 Mulliken atomic charges: 1 1 C -0.136788 2 H 0.119338 3 C -0.211369 4 H 0.112329 5 H 0.116642 6 C -0.136794 7 H 0.119338 8 C -0.211370 9 H 0.116653 10 H 0.112330 11 C -0.222205 12 H 0.107350 13 H 0.114701 14 C -0.222206 15 H 0.114700 16 H 0.107350 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017449 3 C 0.017602 6 C -0.017456 8 C 0.017613 11 C -0.000153 14 C -0.000156 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.088830 2 H 0.095212 3 C -0.197766 4 H 0.103858 5 H 0.087117 6 C -0.088851 7 H 0.095210 8 C -0.197745 9 H 0.087137 10 H 0.103848 11 C -0.177242 12 H 0.086960 13 H 0.090683 14 C -0.177247 15 H 0.090694 16 H 0.086960 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.006382 2 H 0.000000 3 C -0.006791 4 H 0.000000 5 H 0.000000 6 C 0.006359 7 H 0.000000 8 C -0.006759 9 H 0.000000 10 H 0.000000 11 C 0.000402 12 H 0.000000 13 H 0.000000 14 C 0.000407 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0168 Y= -0.0002 Z= 0.0306 Tot= 0.0349 N-N= 1.314010697116D+02 E-N=-2.188028717786D+02 KE=-2.116752804707D+01 Exact polarizability: 45.686 -0.303 79.261 -22.137 -0.173 25.620 Approx polarizability: 31.748 -0.227 56.939 -16.262 -0.124 19.309 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000317928 0.000002871 0.000031408 2 1 0.000027142 0.000000387 0.000003729 3 6 0.000298470 -0.000000676 0.000009960 4 1 0.000024077 -0.000000100 0.000000168 5 1 0.000025381 -0.000000420 0.000001711 6 6 0.000318715 0.000003027 0.000032695 7 1 0.000027375 0.000000127 0.000004161 8 6 0.000297830 0.000006511 0.000009493 9 1 0.000025118 0.000000929 0.000001365 10 1 0.000024128 0.000000550 0.000000303 11 6 -0.000595862 -0.000237510 -0.000039094 12 1 0.000179346 0.000136700 -0.000206249 13 1 -0.000277484 0.000128237 0.000197117 14 6 -0.000598382 0.000226151 -0.000037828 15 1 -0.000275356 -0.000134432 0.000197228 16 1 0.000181574 -0.000132352 -0.000206166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598382 RMS 0.000186067 This type of calculation cannot be archived. HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK Job cpu time: 0 days 0 hours 2 minutes 35.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 19:18:34 2012.